Gaussian 09 GINC-KIMIK2031 CBGUSER 000075322 EM64L-G09RevD.01 10-Jun-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 200.1701999999999 0 1 AuxInfo=1/0/N:6,7,14,12,13,9,10,5,11,8,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:28SOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s8;;s9s11;s10s11;s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5484.inp" -scrdir="/scratch/" chk=000075322.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075322 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 2 3 4 5 8 6 7 15 16 17 18 19 20 21 9 10 12 22 13 23 12 13 14 24 25 26 27 28 1.6314 1.4497 1.4495 1.7732 1.3739 1.5216 1.5215 1.0962 1.0954 1.0954 1.0948 1.0951 1.0955 1.0951 1.3886 1.3885 1.3948 1.0861 1.3949 1.0848 1.3948 1.3949 1.4911 1.0869 1.0868 1.0945 1.0954 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 7 5 5 5 16 16 17 5 5 5 19 19 20 2 2 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 11 26 26 27 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 6 7 15 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 10 10 12 22 22 13 23 23 13 14 14 11 24 24 11 25 25 26 27 28 27 28 28 109.6966 109.7026 96.5547 122.1789 107.8016 107.8104 122.8191 110.2622 110.2667 106.6092 111.43 109.6526 108.4842 110.4465 111.8075 111.6904 107.5716 107.4501 107.6712 110.794 111.4236 111.2384 108.0381 107.6346 107.5451 119.5209 119.5611 120.9179 119.5423 120.6122 119.8455 119.5373 121.6423 118.8049 119.9986 120.0017 119.9998 120.0032 119.3053 120.6915 120.0007 119.3214 120.6765 110.0731 111.1547 111.1497 108.687 108.6925 106.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 2 2 10 10 2 2 9 9 8 8 22 22 8 8 23 23 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 5 5 5 5 5 5 5 5 5 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 8 8 8 6 7 15 6 7 15 6 7 15 9 10 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 12 22 12 22 13 23 13 23 11 24 11 24 11 25 11 25 9 24 9 24 10 25 10 25 26 27 28 26 27 28 -68.4094 68.3959 179.9989 -66.8465 169.6847 52.1152 179.999 56.5302 -61.0393 46.3168 -77.152 165.2785 -119.9938 59.9863 177.0225 -63.2282 57.5034 -60.1876 59.5617 -179.7068 59.9332 179.6825 -59.5859 -179.4794 60.2019 -59.7929 57.7333 -62.5854 177.4198 -63.0741 176.6071 56.6123 179.9943 -0.0041 0.0145 -179.9839 -179.9813 1.468 -0.0015 -178.5522 -0.0198 179.8888 179.9786 -0.1128 -0.0062 -179.5877 178.5858 -0.9957 0.0123 -179.8951 -179.982 0.1107 0.0008 179.5765 179.995 -0.4293 -89.9991 30.4766 149.5217 90.0067 -149.5176 -30.4725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6146 LenP2D= 20040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.69D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00429 0.00483 0.00820 0.00895 0.01295 0.01646 0.02151 0.02157 0.02158 0.02190 0.02192 0.02204 0.02225 0.02236 0.02837 0.04347 0.05026 0.05503 0.05518 0.05877 0.05895 0.06294 0.07149 0.07304 0.07902 0.08498 0.14396 0.15610 0.15820 0.15942 0.15979 0.15997 0.15998 0.16000 0.16000 0.16001 0.16004 0.16005 0.16039 0.16092 0.16433 0.17161 0.17361 0.18608 0.21480 0.22153 0.22876 0.24470 0.24595 0.24988 0.25453 0.30177 0.30759 0.33814 0.34112 0.34194 0.34197 0.34200 0.34209 0.34226 0.34253 0.34260 0.34290 0.35057 0.35183 0.35195 0.35369 0.36974 0.42337 0.42869 0.45025 0.46478 0.46938 0.47402 0.49920 0.52600 0.95741 RFO step: Lambda=-3.30423638D-08. 1 2 0.00090109 0.00000068 0.00000032 0.00000007 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 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 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 3.85208 3.07416 3.07559 3.76853 2.61616 2.88138 2.88702 2.08444 2.09176 2.08560 2.08279 2.09143 2.08643 2.08461 2.69026 2.69051 2.65913 2.06883 2.65878 2.06873 2.68883 2.68894 2.86645 2.07215 2.07205 2.09385 2.08628 2.08626 1.92852 1.92993 1.61526 2.07169 1.92462 1.94055 2.02313 1.86102 1.86186 1.72305 2.03936 1.97252 1.96976 1.89248 1.94257 1.94704 1.88911 1.89152 1.89958 1.89187 1.94777 1.94925 1.88511 1.88788 1.89993 2.09666 2.09432 2.09193 2.08863 2.07380 2.12076 2.08844 2.07353 2.12122 2.06704 2.10818 2.10789 2.11479 2.08660 2.08176 2.11506 2.08637 2.08173 1.93554 1.94743 1.94745 1.87104 1.87095 1.88788 -1.18901 1.14042 3.12611 -1.32028 2.77157 0.72702 2.99140 0.80007 -1.24448 0.65610 -1.53523 2.70340 -1.59095 1.57619 3.12729 -1.07987 1.04560 -1.07663 0.99940 3.12487 1.25300 -2.95416 -0.82869 -3.03062 1.17872 -0.95248 1.17375 -0.90010 -3.03130 -1.15712 3.05222 0.92102 -3.08296 0.05876 0.03312 -3.10834 3.08329 -0.05717 -0.03282 3.10990 -0.01410 3.13674 3.12736 -0.00498 0.01350 -3.13617 -3.12926 0.00426 -0.00517 3.12720 3.12318 -0.02763 0.00547 -3.12807 -3.12288 0.02676 -1.56125 0.52331 2.63748 1.56679 -2.63184 -0.51767 0.00001 -0.00002 0.00001 0.00008 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00015 -0.00003 0.00077 0.00004 -0.00011 -0.00012 -0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00004 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00054 -0.00043 -0.00053 -0.00005 0.00006 0.00032 -0.00006 -0.00015 0.00000 -0.00032 0.00014 0.00009 0.00013 0.00002 0.00007 -0.00002 -0.00006 -0.00005 0.00004 0.00011 0.00001 -0.00002 -0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00006 -0.00007 0.00004 0.00001 -0.00005 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00112 -0.00110 -0.00107 -0.00041 -0.00049 -0.00050 -0.00079 -0.00087 -0.00087 -0.00105 -0.00113 -0.00114 0.00093 0.00089 -0.00040 -0.00042 -0.00034 -0.00042 -0.00044 -0.00036 0.00002 0.00000 0.00008 -0.00010 -0.00011 -0.00007 0.00000 0.00000 0.00003 -0.00041 -0.00042 -0.00039 -0.00005 0.00001 -0.00001 0.00006 0.00010 0.00010 0.00005 0.00005 -0.00002 0.00001 -0.00008 -0.00006 -0.00007 -0.00003 -0.00007 -0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00004 0.00001 0.00002 -0.00001 0.00011 0.00013 0.00009 0.00013 0.00015 0.00011 0.00004 0.00002 0.00003 0.00030 0.00000 -0.00001 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00007 0.00001 -0.00007 0.00005 0.00007 -0.00003 -0.00005 -0.00009 0.00006 0.00001 0.00005 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00009 -0.00050 -0.00053 -0.00054 -0.00049 -0.00052 -0.00052 -0.00049 -0.00052 -0.00053 -0.00004 -0.00005 -0.00008 -0.00007 -0.00008 -0.00012 -0.00012 -0.00013 0.00003 0.00004 0.00003 0.00018 0.00018 0.00016 0.00021 0.00022 0.00019 0.00007 0.00008 0.00005 -0.00008 -0.00003 -0.00007 -0.00002 -0.00006 0.00003 -0.00007 0.00002 0.00013 0.00004 0.00008 -0.00001 0.00015 0.00007 0.00006 -0.00003 -0.00005 0.00004 -0.00006 0.00003 -0.00009 -0.00001 -0.00009 0.00000 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00012 -0.00013 0.00000 0.00107 0.00004 -0.00012 -0.00017 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00052 -0.00046 -0.00046 -0.00004 -0.00001 0.00037 0.00001 -0.00018 -0.00004 -0.00040 0.00020 0.00010 0.00018 0.00003 0.00009 0.00000 -0.00007 -0.00006 0.00001 0.00007 0.00006 0.00000 -0.00007 -0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00108 -0.00109 -0.00098 -0.00092 -0.00102 -0.00104 -0.00128 -0.00139 -0.00140 -0.00154 -0.00165 -0.00166 0.00090 0.00084 -0.00048 -0.00049 -0.00042 -0.00054 -0.00056 -0.00048 0.00005 0.00004 0.00011 0.00008 0.00008 0.00009 0.00021 0.00022 0.00022 -0.00034 -0.00034 -0.00033 -0.00013 -0.00002 -0.00008 0.00004 0.00003 0.00013 -0.00002 0.00008 0.00012 0.00005 0.00000 -0.00007 0.00008 0.00004 -0.00002 -0.00006 -0.00006 0.00001 -0.00004 0.00003 -0.00005 0.00000 -0.00006 -0.00002 0.00014 0.00016 0.00013 0.00016 0.00017 0.00014 3.85220 3.07404 3.07559 3.76960 2.61620 2.88126 2.88685 2.08442 2.09178 2.08559 2.08277 2.09144 2.08643 2.08460 2.69023 2.69047 2.65914 2.06882 2.65878 2.06872 2.68879 2.68893 2.86644 2.07214 2.07204 2.09383 2.08628 2.08625 1.92904 1.92947 1.61479 2.07165 1.92461 1.94092 2.02313 1.86084 1.86182 1.72264 2.03955 1.97262 1.96993 1.89251 1.94266 1.94704 1.88904 1.89146 1.89958 1.89195 1.94783 1.94925 1.88505 1.88785 1.89989 2.09666 2.09431 2.09194 2.08863 2.07381 2.12074 2.08843 2.07359 2.12117 2.06706 2.10819 2.10786 2.11477 2.08660 2.08178 2.11505 2.08637 2.08174 1.93552 1.94743 1.94744 1.87106 1.87097 1.88786 -1.19009 1.13934 3.12513 -1.32119 2.77055 0.72599 2.99013 0.79868 -1.24588 0.65456 -1.53689 2.70174 -1.59005 1.57703 3.12681 -1.08036 1.04519 -1.07717 0.99884 3.12439 1.25305 -2.95412 -0.82858 -3.03055 1.17880 -0.95240 1.17396 -0.89988 -3.03108 -1.15746 3.05188 0.92069 -3.08309 0.05874 0.03304 -3.10831 3.08332 -0.05704 -0.03285 3.10998 -0.01398 3.13679 3.12736 -0.00505 0.01358 -3.13613 -3.12928 0.00420 -0.00522 3.12722 3.12314 -0.02760 0.00543 -3.12807 -3.12294 0.02675 -1.56111 0.52347 2.63760 1.56695 -2.63166 -0.51753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000009 0.003136 0.000901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.018183e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 2 3 4 5 8 6 7 15 16 17 18 19 20 21 9 10 12 22 13 23 12 13 14 24 25 26 27 28 2.0384 1.6268 1.6275 1.9942 1.3844 1.5248 1.5277 1.103 1.1069 1.1037 1.1022 1.1067 1.1041 1.1031 1.4236 1.4238 1.4072 1.0948 1.407 1.0947 1.4229 1.4229 1.5169 1.0965 1.0965 1.108 1.104 1.104 -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 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 2 2 2 3 3 4 1 1 1 1 6 6 7 5 5 5 16 16 17 5 5 5 19 19 20 2 2 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 11 26 26 27 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 6 7 15 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 10 10 12 22 22 13 23 23 13 14 14 11 24 24 11 25 25 26 27 28 27 28 28 110.4961 110.577 92.5474 118.6989 110.2725 111.1852 115.9167 106.6286 106.6766 98.7234 116.8465 113.0173 112.8587 108.4312 111.301 111.5574 108.2378 108.3761 108.8377 108.3964 111.5992 111.6836 108.009 108.1678 108.8581 120.1296 119.9955 119.8588 119.6695 118.8201 121.5104 119.6585 118.8047 121.5368 118.4329 120.7897 120.773 121.1686 119.5533 119.276 121.184 119.54 119.2745 110.8981 111.5797 111.5809 107.2026 107.1974 108.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 2 2 10 10 2 2 9 9 8 8 22 22 8 8 23 23 13 13 14 14 12 12 14 14 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 2 2 2 5 5 5 5 5 5 5 5 5 8 8 6 6 6 6 6 6 6 6 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1701999999999 AuxInfo=1/0/N:6,7,14,12,13,9,10,5,11,8,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:28SOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s8;;s9s11;s10s11;s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631443 0.000000 1.449672 2.521387 0.000000 1.449528 2.521365 2.537889 0.000000 1.773243 2.542924 2.611078 2.611112 0.000000 2.707120 3.004576 3.925482 2.957720 1.521599 0.000000 2.707093 3.924099 3.048921 3.254719 1.521472 2.514326 0.000000 2.641722 1.373860 3.200376 3.200297 3.892674 4.281339 5.204902 0.000000 3.695019 2.386555 4.492522 3.856236 4.801600 4.785639 6.185865 1.388576 0.000000 3.216156 2.386965 3.148414 3.901254 4.652378 5.363180 5.771248 1.388485 2.416051 0.000000 5.218336 4.150777 5.442869 5.442124 6.651075 6.975326 7.889963 2.776918 2.415908 2.416101 0.000000 4.879339 3.658334 5.468125 4.958346 6.135616 6.173857 7.477146 2.404880 1.394778 2.789800 1.394827 0.000000 4.527549 3.658681 4.430639 4.993383 6.019642 6.631651 7.138005 2.404865 2.789722 1.394923 1.394940 2.415992 0.000000 6.668501 5.641845 6.811426 6.810507 8.137386 8.444058 9.353839 4.267986 3.781428 3.781615 1.491068 2.499742 2.499815 0.000000 2.336090 2.608654 2.829181 3.494698 1.096204 2.153803 2.138714 3.934375 4.923875 4.593184 6.673883 6.230826 5.973076 8.155321 0.000000 3.684134 3.938949 4.757580 4.007663 2.163227 1.095363 2.768786 5.239465 5.721263 6.308961 7.943672 7.114863 7.595580 9.413187 2.494714 0.000000 2.956746 3.514420 4.249579 2.657708 2.180226 1.095356 2.784419 4.658172 5.033392 5.754303 7.218908 6.371363 6.954966 8.649097 3.078429 1.767503 0.000000 2.904650 2.591340 4.214024 3.186590 2.178318 1.094756 3.476039 3.724010 4.010492 4.951437 6.312608 5.395915 6.127766 7.756506 2.510726 1.765645 1.768136 0.000000 3.686993 4.700930 4.061439 4.224755 2.167270 2.754639 1.095079 6.041470 6.961930 6.679789 8.782584 8.298224 8.063074 10.262355 2.502510 2.556729 3.108073 3.766401 0.000000 2.924297 4.332069 3.379298 2.966179 2.175425 2.802542 1.095459 5.520965 6.402263 6.114232 8.104537 7.658545 7.419474 9.536690 3.063742 3.167505 2.626913 3.807371 1.772611 0.000000 2.917790 4.206845 2.703176 3.675487 2.172840 3.472438 1.095093 5.385859 6.527836 5.693202 7.962250 7.737456 7.047644 9.392891 2.467437 3.763111 3.803074 4.324011 1.767773 1.767069 0.000000 3.900956 2.631574 4.962932 3.895951 4.707478 4.350857 6.129415 2.154968 1.086148 3.401353 3.399139 2.152436 3.875868 4.650657 4.902193 5.220421 4.538495 3.457598 6.802612 6.305374 6.641666 0.000000 3.081326 2.649472 2.547015 4.004024 4.455169 5.440142 5.385917 2.164508 3.406794 1.084809 3.390827 3.874258 2.140292 4.638908 4.309765 6.331347 5.893040 5.210703 6.301329 5.801569 5.117994 4.308562 0.000000 5.761620 4.530757 6.469343 5.689871 6.926658 6.770123 8.294493 3.386302 2.147244 3.876601 2.162028 1.086860 3.405558 2.718646 7.058975 7.673556 6.897939 5.915327 9.075436 8.427664 8.641052 2.467299 4.961076 0.000000 5.225394 4.531362 4.851737 5.746584 6.743178 7.503559 7.744002 3.386328 3.876449 2.147493 2.161919 3.405372 1.086796 2.718443 6.649258 8.456111 7.840809 7.074058 8.689650 8.038649 7.515536 4.962596 2.449885 4.311276 0.000000 7.281047 6.104841 7.398192 7.571631 8.634852 8.935999 9.910841 4.756167 4.265000 4.265152 2.131104 3.015130 3.015247 1.094544 8.527633 9.844724 9.244893 8.184916 10.766935 10.191276 9.936899 5.091801 5.074946 3.135263 3.133452 0.000000 7.127603 6.122838 7.428799 7.070239 8.591828 8.741391 9.821686 4.773857 4.025501 4.523347 2.145236 2.655539 3.362491 1.095390 8.707150 9.722090 8.841564 8.018024 10.728267 9.916417 9.952592 4.722514 5.458052 2.471156 3.701625 1.779380 0.000000 6.956233 6.122844 6.906565 7.088083 8.531698 8.982320 9.635911 4.773698 4.522996 4.025569 2.145096 3.362282 2.655431 1.095286 8.574353 9.983497 9.156379 8.392435 10.596655 9.782946 9.571768 5.465577 4.710433 3.700997 2.471911 1.779356 1.760785 0.000000 1.8138738 0.3088116 0.2853182 -9.94970 -9.91398 -9.90999 -9.90654 -9.90618 -9.90564 -9.90495 -9.90178 -9.88893 -7.94103 -5.96042 -5.95952 -5.95524 -1.11737 -1.00076 -0.97824 -0.80039 -0.78028 -0.72168 -0.69042 -0.66921 -0.64396 -0.61291 -0.57713 -0.56426 -0.52357 -0.50591 -0.47523 -0.44395 -0.43847 -0.43349 -0.41259 -0.40659 -0.39445 -0.38606 -0.38417 -0.38045 -0.36875 -0.35935 -0.35325 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22.62047 22.63482 22.66861 22.70050 22.79789 41.51112 41.51727 41.55285 191.54428 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.33898 -18.81219 -18.76159 -18.76158 -9.96992 -9.94970 -9.91398 -9.90999 -9.90654 -9.90618 -9.90564 -9.90495 -9.90178 -9.88893 -7.94103 -5.96042 -5.95952 -5.95524 -1.11737 -1.00076 -0.97824 -0.80039 -0.78028 -0.72168 -0.69042 -0.66921 -0.64396 -0.61291 -0.57713 -0.56426 -0.52357 -0.50591 -0.47523 -0.44395 -0.43847 -0.43349 -0.41259 -0.40659 -0.39445 -0.38606 -0.38417 -0.38045 -0.36875 -0.35935 -0.35325 -0.34063 -0.32597 -0.32479 -0.31544 -0.31514 -0.30210 -0.29186 -0.27070 -0.26527 -0.25469 -0.23550 -0.21431 -0.04999 -0.04224 -0.01040 0.02555 0.04592 0.07965 0.08906 0.09765 0.09955 0.10399 0.10798 0.11928 0.13885 0.14126 0.14720 0.15380 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 28 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|28 H 1S|2S 0.74095 1.22751 0.97533 1.00622 1.17283 0.33875 1.79931 1.79970 1.79949 0.20895 0.20776 0.20797 0.73682 0.74581 0.74275 0.50439 0.29582 0.31935 1.13223 0.85940 0.92819 0.94418 1.01685 1.26879 1.20544 0.22919 0.46343 0.44840 1.13254 0.85904 0.95775 1.02347 1.21722 0.96406 1.22634 0.45953 0.25874 0.44401 1.13256 0.85902 0.96046 1.01614 1.21045 1.19322 0.99840 0.46106 0.41690 0.27804 1.17422 0.81402 0.72731 0.62814 0.84123 0.90464 0.93142 0.05605 0.06451 0.19569 1.17418 0.81434 0.72359 0.68119 0.94404 0.84482 0.94742 0.22044 0.10015 0.20750 1.17417 0.81433 0.72221 0.69044 0.86619 0.93151 0.93929 0.12667 0.19225 0.19904 1.17433 0.81402 0.77056 0.26038 0.74344 0.97456 0.86337 -0.05157 -0.12151 0.16994 1.17434 0.81405 0.75448 0.52278 0.93046 0.93441 0.77576 0.08774 0.16105 0.22302 1.17432 0.81405 0.75403 0.52409 0.93639 0.93194 0.78072 0.07883 0.12345 0.23479 1.17437 0.81402 0.76145 0.34939 0.91225 0.92276 0.76769 -0.11571 -0.24163 0.17763 1.17435 0.81405 0.75330 0.52709 0.92050 0.93289 0.78143 0.10935 0.12002 0.24280 1.17436 0.81403 0.75285 0.53520 0.92046 0.93664 0.77635 0.08698 0.15313 0.23301 1.17415 0.81431 0.72575 0.71499 0.88630 0.94055 0.93003 0.14312 0.24925 0.22821 0.50982 0.20244 0.51114 0.26510 0.50854 0.24003 0.51115 0.23515 0.51009 0.25981 0.50998 0.24886 0.51022 0.23008 0.51596 0.23278 0.51308 0.20244 0.51964 0.23724 0.51953 0.23688 0.51179 0.25014 0.51365 0.26045 0.51369 0.25868 0.0106 -1.9677 2.2265 2.9714 -67.8557 -90.3809 -98.2221 4.3528 -6.3660 1.1726 17.6306 -4.8947 -12.7359 4.3528 -6.3660 1.1726 27.7844 -21.1954 16.7715 35.6215 -8.6229 11.0436 18.0668 0.6719 2.5389 4.5842 -3946.0296 -640.0935 -291.4977 12.7602 -49.9001 23.8012 10.5820 -14.3632 -0.5909 -809.3406 -785.7604 -156.1276 2.3883 -4.7460 -2.5097 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 0 200.1701999999999 AuxInfo=1/0/N:6,7,14,12,13,9,10,5,11,8,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:28SOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s8;;s9s11;s10s11;s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.038433 0.000000 1.626776 3.020565 0.000000 1.627531 3.022602 2.799657 0.000000 1.994220 2.914358 2.978493 2.995267 0.000000 2.835860 3.341048 4.223418 3.168045 1.524758 0.000000 2.838930 4.267631 3.215056 3.662243 1.527746 2.600549 0.000000 2.922092 1.384413 3.575286 3.553679 4.236153 4.612014 5.504300 0.000000 3.729370 2.433495 4.614925 3.764085 5.080889 5.094490 6.392868 1.423623 0.000000 3.718760 2.431970 3.771412 4.570187 5.089871 5.750716 6.191654 1.423757 2.464146 0.000000 5.483392 4.231858 5.744916 5.704359 7.049107 7.365513 8.229436 2.848376 2.465185 2.465261 0.000000 4.952616 3.711628 5.590870 4.902016 6.439558 6.498859 7.702948 2.447445 1.407153 2.829312 1.422869 0.000000 4.944354 3.710405 4.922950 5.539995 6.446328 7.020911 7.537809 2.447266 2.829049 1.406968 1.422926 2.444841 0.000000 6.947324 5.747973 7.110229 7.066206 8.559714 8.857490 9.715722 4.365000 3.854336 3.854179 1.516862 2.556372 2.556210 0.000000 2.420916 2.662697 3.142812 3.748169 1.103036 2.203820 2.204525 4.012467 5.047566 4.695175 6.835399 6.367755 6.094194 8.345612 0.000000 3.840161 4.239497 5.089314 4.241058 2.148806 1.106911 2.860142 5.555738 6.070248 6.648928 8.333884 7.476060 7.949278 9.829029 2.604787 0.000000 3.014591 3.898071 4.433102 2.781060 2.183013 1.103651 2.870667 5.020801 5.300771 6.225730 7.629663 6.664771 7.415758 9.082105 3.113608 1.791075 0.000000 2.998320 2.828851 4.514463 3.301000 2.185090 1.102163 3.544786 4.006569 4.348976 5.244805 6.679235 5.744948 6.444313 8.149544 2.499844 1.791432 1.793972 0.000000 3.839150 5.005339 4.234033 4.662033 2.150832 2.903616 1.106736 6.318869 7.223146 7.009939 9.109049 8.567760 8.389945 10.611597 2.567715 2.724243 3.296899 3.887911 0.000000 3.080075 4.784991 3.532956 3.406307 2.189719 2.836798 1.104091 5.931766 6.647267 6.712969 8.558992 7.937191 7.991543 10.016395 3.122111 3.167601 2.664792 3.852798 1.788700 0.000000 2.952638 4.437234 2.731983 4.001451 2.190038 3.543801 1.103127 5.559213 6.593978 6.005357 8.162880 7.816380 7.330279 9.613778 2.531950 3.878901 3.850323 4.364050 1.789718 1.795342 0.000000 3.729472 2.657733 4.918235 3.445921 4.873974 4.582127 6.216029 2.174366 1.094776 3.448007 3.464267 2.188362 3.923540 4.743169 5.001251 5.541024 4.664300 3.781451 7.002684 6.363893 6.590213 0.000000 3.711147 2.654890 3.426449 4.869003 4.890356 5.789876 5.846604 2.174274 3.447844 1.094723 3.464441 3.923761 2.188426 4.743082 4.354894 6.607283 6.365946 5.424528 6.610208 6.484492 5.511595 4.338100 0.000000 5.740777 4.597909 6.489977 5.432615 7.197721 7.078892 8.471241 3.440427 2.169002 3.925802 2.180112 1.096532 3.438832 2.757598 7.214135 8.047273 7.135778 6.282686 9.333514 8.615168 8.664472 2.520275 5.020204 0.000000 5.728348 4.596128 5.444570 6.430943 7.208581 7.915500 8.203172 3.440172 3.925491 2.168648 2.180103 3.438767 1.096479 2.757247 6.781224 8.816546 8.349515 7.390673 9.042008 8.704273 7.873460 5.019932 2.520246 4.345074 0.000000 7.627473 6.203923 7.867225 7.831259 9.093847 9.327595 10.330296 4.858151 4.347449 4.348800 2.174307 3.084374 3.086468 1.108017 8.788166 10.239131 9.632231 8.536709 11.164064 10.700872 10.262783 5.195994 5.197829 3.191602 3.194853 0.000000 7.305111 6.251841 7.565674 7.177648 8.981692 9.164417 10.127035 4.886814 4.107655 4.612050 2.179807 2.720912 3.430343 1.104013 8.886880 10.167411 9.268325 8.454797 11.057207 10.319861 10.085957 4.826455 5.571413 2.512325 3.750709 1.780481 0.000000 7.301967 6.251027 7.219751 7.510894 8.985461 9.441807 10.036411 4.886545 4.612718 4.106397 2.179813 3.431437 2.719348 1.104002 8.745224 10.426329 9.676948 8.815371 10.957387 10.351565 9.816255 5.572257 4.825050 3.752568 2.509573 1.780412 1.788220 0.000000 1.5352762 0.2744784 0.2624017 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= 171 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 33746 LenC2= 6053 LenP2D= 19462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.76D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1011.49140246464 -1011.50567755463 -0.014275089989 -1011.88563029699 -0.379952742363 -1010.95677597679 0.928854320200 -1012.00325474374 -1.046478766948 -1012.07731753614 -0.074062792406 -1012.09293006252 -0.015612526377 -1012.09617310045 -0.003243037934 -1012.09630593995 -0.000132839496 -1012.09631112400 -0.000005184050 -1012.09641927214 -0.000108148140 -1012.09641881965 0.000000452490 -1012.09641971971 -0.000000900062 -1012.09641977041 -0.000000050694 -1012.09641980418 -0.000000033778 -1012.09641981009 -0.000000005911 -1012.09641981014 -0.000000000049 -1012.09641981014 -0.000000000001 -1012.09641981 18 1.010169956069e+03 -4.507308186129e+03 1.420742812675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.18230052e-03 -7.74165403e-01 8.75953493e-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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.050847940 -0.050473772 0.061161480 0.030280868 -0.053594597 0.061378281 0.014151893 0.178172553 0.025433090 0.006095595 -0.056341730 -0.169617714 -0.045360814 -0.028021686 0.032228169 0.003414520 -0.009083834 -0.000699161 -0.000454880 0.011376190 -0.005721070 0.017087164 0.003692002 -0.004693886 -0.002175911 -0.017345774 -0.002593404 0.003962066 0.019496987 0.006352557 0.014744860 0.002396266 -0.005210713 -0.003583422 -0.007513248 0.001438456 -0.004543809 0.004792763 0.002072733 0.007544947 0.001203123 -0.004817267 0.005338594 0.002362183 0.003846789 -0.004887185 0.000244439 0.003751625 -0.000780938 0.000710578 -0.005871411 0.004463788 -0.002998931 0.002002125 -0.002155036 -0.004102728 0.003435559 -0.001607325 -0.001618990 -0.006238460 -0.000219653 0.006228558 0.001218967 -0.005247574 -0.004001970 -0.000656207 -0.006806516 0.003263524 0.000681140 0.004061635 -0.003991475 -0.001709466 0.003423748 0.004827549 -0.000239050 0.007209848 -0.000427760 0.004918000 0.003787486 -0.004738469 -0.001847886 0.003103990 0.005488250 -0.000003276 0.178172553 0.032232760 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.19029960397 -1012.19032962992 -0.000030025955 -1012.19031012999 0.000019499936 -1012.19032957152 -0.000019441529 -1012.19033069538 -0.000001123860 -1012.19033073465 -0.000000039275 -1012.19033073638 -0.000000001730 -1012.19033073711 -0.000000000728 -1012.19033073719 -0.000000000076 -1012.19033073718 0.000000000009 -1012.19033074 10 1.008067141310e+03 -4.380142199534e+03 1.359378580241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.273839 -18.789962 -18.776996 -18.776525 -9.976046 -9.962119 -9.928195 -9.916476 -9.913664 -9.913371 -9.913182 -9.912628 -9.912521 -9.899344 -7.866370 -5.886867 -5.884320 -5.882683 -0.972755 -0.925672 -0.883071 -0.780628 -0.760735 -0.697183 -0.684122 -0.651367 -0.634407 -0.608728 -0.558441 -0.539236 -0.525005 -0.471000 -0.450222 -0.433006 -0.429593 -0.426104 -0.405335 -0.400297 -0.385107 -0.381712 -0.379987 -0.368871 -0.368078 -0.355358 -0.350803 -0.337883 -0.334864 -0.327401 -0.315649 -0.310558 -0.278820 -0.255880 -0.248603 -0.246209 -0.234744 -0.230987 -0.208955 -0.140486 -0.063142 -0.044598 -0.032088 -0.005181 0.017705 0.079683 0.089315 0.091951 0.095018 0.098381 0.101387 0.128697 0.135946 0.143771 0.146379 0.150973 0.153354 0.163183 0.165911 0.166889 0.172723 0.174615 0.182796 0.195983 0.199736 0.210341 0.241980 0.248562 0.251254 0.264204 0.269441 0.283190 0.297557 0.308167 0.315867 0.319722 0.322251 0.328473 0.335604 0.340687 0.349168 0.354645 0.366632 0.378974 0.391193 0.394683 0.410979 0.414311 0.417098 0.423732 0.426706 0.445807 0.483523 0.495816 0.498866 0.533562 0.564436 0.577980 0.610556 0.624965 0.629998 0.651548 0.655114 0.692211 0.711625 0.719585 0.722896 0.752997 0.769528 0.780374 0.816034 0.823343 0.845971 0.873476 0.887699 0.917230 0.945779 0.956955 0.961375 0.983264 0.987873 1.019499 1.032042 1.041550 1.067703 1.077581 1.081661 1.083354 1.112543 1.130394 1.159947 1.164456 1.224060 1.229991 1.263907 1.313001 1.403101 1.451788 1.493325 1.736762 5.089341 5.111415 5.168260 7.287775 22.277269 22.460143 22.513657 22.565529 22.599365 22.603991 22.610219 22.643515 22.681321 22.765976 41.396825 41.425070 41.545681 191.507228 121.097704 29.117940 29.119016 29.118976 15.957960 15.956847 15.956860 15.956312 15.954449 15.954666 15.956312 15.955128 15.955236 15.956060 18.404714 17.466505 17.473080 17.475904 2.601794 2.639067 2.885262 1.541210 1.495896 1.598595 1.613265 1.388443 2.298660 1.843238 1.438859 1.753963 1.582568 1.510580 1.586772 1.234611 1.337250 1.459648 1.671199 1.742277 1.624182 1.181538 0.986495 1.455861 1.163713 1.718172 1.169272 1.213072 1.201405 1.365485 1.698931 1.386383 1.802283 2.229501 2.179633 2.312910 1.296506 2.305419 1.685985 2.906668 2.872332 1.376069 1.795527 2.732231 2.788006 1.237364 1.215708 1.462936 1.249841 1.211162 1.182253 1.174424 1.091556 1.002746 1.321977 1.201933 1.239635 1.298170 1.444070 1.015403 1.234190 1.272455 1.219855 0.951998 1.327148 1.324670 1.423422 1.484407 1.409784 1.136671 1.525918 1.432818 1.479687 1.170586 1.792874 1.343593 1.764528 1.770661 1.511868 2.234114 1.527180 1.655083 1.596286 2.076994 1.620130 1.925330 2.367672 2.082613 2.039363 2.045039 1.910030 2.456224 1.636597 2.369000 2.152928 2.090123 2.331373 2.587502 3.050772 2.765263 2.602034 2.071741 2.463360 2.579612 2.678312 2.476605 2.425365 2.665115 2.497453 2.607738 2.694769 2.612416 2.903584 3.102726 3.148043 2.909430 3.021144 3.062879 3.054038 2.941363 2.962803 2.920968 2.926063 2.909453 2.591448 2.675314 2.742991 2.742005 2.637113 2.732989 2.685569 2.525153 2.797245 2.669718 2.538082 3.151443 4.295668 2.905240 4.776356 5.296210 13.881471 13.888976 13.791914 29.667931 57.409633 57.414925 57.411277 57.407446 57.400083 57.395535 57.375671 57.382538 57.396369 57.381130 105.857164 105.855217 105.840457 495.236225 1.008067141310D+03 PT2508.800S 2017-06-10T11:33:28.000+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 S O O O C C C C C C C C C C H H H H H H H H H H H H H H 1.170310 -0.496105 -0.542702 -0.526251 -0.337230 -0.657673 -0.656103 0.402474 -0.378087 -0.352615 0.477787 -0.375800 -0.382992 -0.806655 0.287736 0.223766 0.251435 0.253704 0.230100 0.241155 0.259697 0.251263 0.284481 0.243114 0.243593 0.238069 0.225900 0.227628 0.00000 -9.96212 -9.92819 -9.91648 -9.91366 -9.91337 -9.91318 -9.91263 -9.91252 -9.89934 -7.86637 -5.88687 -5.88432 -5.88268 -0.97275 -0.92567 -0.88307 -0.78063 -0.76073 -0.69718 -0.68412 -0.65137 -0.63441 -0.60873 -0.55844 -0.53924 -0.52501 -0.47100 -0.45022 -0.43301 -0.42959 -0.42610 -0.40534 -0.40030 -0.38511 -0.38171 -0.37999 -0.36887 -0.36808 -0.35536 -0.35080 -0.33788 -0.33486 -0.32740 -0.31565 -0.31056 -0.27882 -0.25588 -0.24860 -0.24621 -0.23474 -0.23099 -0.20896 -0.14049 -0.06314 -0.04460 -0.03209 -0.00518 0.01771 0.07968 0.08931 0.09195 0.09502 0.09838 0.10139 0.12870 0.13595 0.14377 0.14638 0.15097 0.15335 0.16318 0.16591 0.16689 0.17272 0.17461 0.18280 0.19598 0.19974 0.21034 0.24198 0.24856 0.25125 0.26420 0.26944 0.28319 0.29756 0.30817 0.31587 0.31972 0.32225 0.32847 0.33560 0.34069 0.34917 0.35465 0.36663 0.37897 0.39119 0.39468 0.41098 0.41431 0.41710 0.42373 0.42671 0.44581 0.48352 0.49582 0.49887 0.53356 0.56444 0.57798 0.61056 0.62496 0.63000 0.65155 0.65511 0.69221 0.71162 0.71959 0.72290 0.75300 0.76953 0.78037 0.81603 0.82334 0.84597 0.87348 0.88770 0.91723 0.94578 0.95696 0.96138 0.98326 0.98787 1.01950 1.03204 1.04155 1.06770 1.07758 1.08166 1.08335 1.11254 1.13039 1.15995 1.16446 1.22406 1.22999 1.26391 1.31300 1.40310 1.45179 1.49333 1.73676 5.08934 5.11141 5.16826 7.28777 22.27727 22.46014 22.51366 22.56553 22.59937 22.60399 22.61022 22.64352 22.68132 22.76598 41.39682 41.42507 41.54568 191.50723 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 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 28 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 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 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|28 H 1S|2S 0.74117 1.22716 0.97985 1.00397 1.17358 0.57972 1.79808 1.79463 1.79571 0.21075 0.20877 0.20978 0.69148 0.67647 0.67571 0.60174 0.25508 0.39659 1.13265 0.85902 0.96893 0.93301 0.98972 1.29166 1.04003 0.26012 0.50221 0.43179 1.13289 0.85888 0.98342 1.01856 1.17763 0.83617 1.23461 0.48971 0.29196 0.49795 1.13289 0.85888 0.98355 1.01752 1.17452 1.10514 0.96809 0.48777 0.42860 0.35773 1.17456 0.81395 0.73755 0.68321 0.77200 0.90127 0.85842 0.09015 0.06670 0.18653 1.17421 0.81437 0.72516 0.68820 0.94002 0.83966 0.94508 0.21806 0.08766 0.20935 1.17421 0.81436 0.72365 0.69778 0.86582 0.92823 0.92928 0.12602 0.19204 0.19420 1.17444 0.81407 0.77121 0.33308 0.77341 0.92606 0.83482 -0.03019 -0.05142 0.14687 1.17442 0.81405 0.75830 0.53614 0.92032 0.90661 0.77611 0.07636 0.16251 0.19991 1.17442 0.81405 0.75827 0.53743 0.92078 0.89960 0.78277 0.07669 0.13508 0.22536 1.17446 0.81406 0.76217 0.39497 0.89810 0.88973 0.76956 -0.10608 -0.16734 0.12418 1.17440 0.81408 0.75349 0.54153 0.91285 0.89979 0.79819 0.08923 0.12633 0.23900 1.17440 0.81408 0.75353 0.54147 0.91279 0.90784 0.79012 0.08801 0.15420 0.21261 1.17419 0.81434 0.72395 0.73073 0.87289 0.93552 0.92495 0.14387 0.24996 0.23053 0.50802 0.19840 0.50392 0.27329 0.50412 0.24433 0.50607 0.23277 0.50384 0.26797 0.50628 0.25434 0.50470 0.23023 0.51087 0.23809 0.51066 0.23600 0.51526 0.25081 0.51527 0.25055 0.50568 0.25550 0.50942 0.26128 0.50943 0.26118 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 S O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.979757 -0.409130 -0.521765 -0.514676 -0.284332 -0.641765 -0.645604 0.307652 -0.324738 -0.324428 0.446189 -0.348900 -0.349056 -0.800931 0.293583 0.222793 0.251547 0.261165 0.228194 0.239383 0.265065 0.251043 0.253342 0.233927 0.234183 0.238813 0.229304 0.229383 0.00000 -1.22507318e-01 -6.04472070e-01 1.11041667e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3114 -1.5364 2.8224 3.2285 -59.2881 -91.5068 -99.0415 4.5680 -8.1499 3.3260 23.9907 -8.2280 -15.7627 4.5680 -8.1499 3.3260 18.8905 -9.9163 32.6379 32.5250 -4.7123 17.8874 20.5315 4.9761 14.5831 7.6032 -4130.7691 -641.7599 -431.2509 -17.0225 -113.4922 -17.0452 16.7561 -69.4524 -13.6243 -875.5898 -869.6903 -176.6746 10.9782 -31.2098 -22.0925 0 -1012.1903307 5.781E-9 1.867E-5 17.8365017,-6.1172967,-11.7192051,3.3961848,-6.0592659,2.472816 C01 [X(C10H14O3S1)] -0.1225073 -0.6044721 1.1104167 @ 0.000062846 0.000056295 -0.000051444 -0.000009016 -0.000018530 0.000000972 -0.000010690 -0.000020143 0.000001160 0.000015873 -0.000007688 -0.000011556 -0.000104079 -0.000012567 0.000057157 0.000008584 0.000024588 -0.000011190 0.000030055 -0.000009717 0.000008395 0.000023070 0.000007191 0.000002484 -0.000011332 0.000003338 0.000011337 -0.000011034 -0.000006776 -0.000007394 -0.000008447 -0.000006997 0.000004058 0.000010181 0.000003583 -0.000003806 0.000005223 -0.000001758 0.000000925 0.000002678 -0.000001985 0.000006186 0.000013288 -0.000001231 -0.000008187 0.000000185 -0.000003446 -0.000001284 -0.000003350 -0.000001948 0.000002418 -0.000004818 0.000000221 -0.000002317 -0.000004343 0.000003284 -0.000005289 -0.000001959 0.000005529 -0.000000673 -0.000001281 -0.000001423 -0.000002364 0.000003016 0.000001198 0.000000164 0.000006912 -0.000000776 0.000001385 -0.000003002 -0.000000664 0.000003279 -0.000001694 -0.000003256 0.000001782 -0.000004512 -0.000002009 0.000000213 -0.000001139 0.000000746 0.000002506 -0.000001218 -0.000005059 0.000001084 200.1701999999999 AuxInfo=1/0/N:6,7,14,12,13,9,10,5,11,8,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:28SOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s8;;s9s11;s10s11;s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000075322 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H14O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1701999999999 0 1 AuxInfo=1/0/N:6,7,14,12,13,9,10,5,11,8,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:28SOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s8;;s9s11;s10s11;s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6311.inp" -scrdir="/scratch/" chk=000075322-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 000075322 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000184 0.000038 0.139560 0.032226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040440e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.5061595230 176 404 176 57 57 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 28 28 28 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 0 200.1701999999999 AuxInfo=1/0/N:6,7,14,12,13,9,10,5,11,8,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:28SOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s8;;s9s11;s10s11;s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.038433 0.000000 1.626777 3.020565 0.000000 1.627531 3.022602 2.799657 0.000000 1.994220 2.914359 2.978493 2.995266 0.000000 2.835860 3.341049 4.223419 3.168045 1.524758 0.000000 2.838930 4.267631 3.215056 3.662243 1.527746 2.600550 0.000000 2.922092 1.384412 3.575285 3.553679 4.236153 4.612014 5.504299 0.000000 3.729370 2.433495 4.614925 3.764085 5.080889 5.094490 6.392868 1.423622 0.000000 3.718760 2.431970 3.771412 4.570186 5.089871 5.750717 6.191654 1.423757 2.464146 0.000000 5.483392 4.231857 5.744915 5.704359 7.049107 7.365513 8.229436 2.848376 2.465184 2.465260 0.000000 4.952616 3.711628 5.590870 4.902015 6.439558 6.498859 7.702948 2.447445 1.407153 2.829312 1.422868 0.000000 4.944354 3.710405 4.922950 5.539995 6.446329 7.020912 7.537809 2.447267 2.829050 1.406968 1.422926 2.444841 0.000000 6.947325 5.747973 7.110229 7.066206 8.559714 8.857490 9.715723 4.365001 3.854337 3.854178 1.516862 2.556372 2.556209 0.000000 2.420916 2.662697 3.142812 3.748168 1.103036 2.203820 2.204525 4.012466 5.047566 4.695175 6.835398 6.367754 6.094194 8.345611 0.000000 3.840160 4.239497 5.089314 4.241057 2.148806 1.106911 2.860142 5.555737 6.070248 6.648928 8.333883 7.476060 7.949278 9.829029 2.604787 0.000000 3.014591 3.898072 4.433103 2.781060 2.183013 1.103650 2.870668 5.020801 5.300771 6.225731 7.629663 6.664771 7.415758 9.082106 3.113608 1.791075 0.000000 2.998320 2.828851 4.514463 3.301000 2.185091 1.102164 3.544787 4.006568 4.348975 5.244805 6.679234 5.744948 6.444313 8.149544 2.499844 1.791433 1.793972 0.000000 3.839150 5.005339 4.234033 4.662032 2.150831 2.903616 1.106736 6.318868 7.223145 7.009939 9.109048 8.567759 8.389945 10.611597 2.567715 2.724242 3.296898 3.887911 0.000000 3.080075 4.784992 3.532956 3.406307 2.189718 2.836798 1.104091 5.931766 6.647267 6.712970 8.558992 7.937191 7.991543 10.016396 3.122111 3.167601 2.664792 3.852799 1.788699 0.000000 2.952637 4.437234 2.731983 4.001450 2.190038 3.543800 1.103127 5.559212 6.593978 6.005357 8.162880 7.816379 7.330279 9.613778 2.531950 3.878901 3.850323 4.364050 1.789718 1.795341 0.000000 3.729472 2.657733 4.918235 3.445921 4.873974 4.582127 6.216029 2.174366 1.094777 3.448007 3.464267 2.188362 3.923541 4.743170 5.001250 5.541024 4.664300 3.781451 7.002683 6.363893 6.590212 0.000000 3.711148 2.654889 3.426449 4.869003 4.890357 5.789877 5.846605 2.174274 3.447844 1.094723 3.464440 3.923761 2.188426 4.743081 4.354894 6.607283 6.365946 5.424528 6.610208 6.484492 5.511595 4.338101 0.000000 5.740777 4.597909 6.489978 5.432615 7.197721 7.078892 8.471241 3.440427 2.169002 3.925802 2.180112 1.096533 3.438832 2.757598 7.214135 8.047273 7.135778 6.282686 9.333514 8.615169 8.664471 2.520276 5.020204 0.000000 5.728348 4.596127 5.444570 6.430943 7.208581 7.915500 8.203172 3.440172 3.925491 2.168648 2.180104 3.438766 1.096479 2.757248 6.781224 8.816546 8.349515 7.390673 9.042008 8.704273 7.873459 5.019932 2.520245 4.345075 0.000000 7.627473 6.203923 7.867225 7.831259 9.093848 9.327596 10.330296 4.858151 4.347449 4.348800 2.174308 3.084374 3.086468 1.108017 8.788166 10.239131 9.632231 8.536709 11.164064 10.700872 10.262783 5.195994 5.197830 3.191602 3.194853 0.000000 7.305111 6.251841 7.565674 7.177648 8.981692 9.164418 10.127035 4.886814 4.107655 4.612050 2.179807 2.720913 3.430343 1.104014 8.886879 10.167412 9.268325 8.454797 11.057207 10.319861 10.085957 4.826455 5.571412 2.512326 3.750709 1.780481 0.000000 7.301968 6.251027 7.219751 7.510894 8.985461 9.441807 10.036412 4.886545 4.612718 4.106397 2.179814 3.431437 2.719348 1.104002 8.745223 10.426329 9.676949 8.815371 10.957387 10.351566 9.816255 5.572258 4.825050 3.752568 2.509573 1.780412 1.788220 0.000000 C10H14O3S 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 0 200.1701999999999 AuxInfo=1/0/N:6,7,14,12,13,9,10,5,11,8,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.1,12.1/rA:28SOO1O1CCCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s5;s2;s8;s8;;s9s11;s10s11;s11;s5;s6;s6;s6;s7;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5352764 0.2744784 0.2624017 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= 6786 NPrTT= 33746 LenC2= 6053 LenP2D= 19462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.76D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1011.54380941992 -1011.76017605464 -0.216366634721 -1011.76591588716 -0.005739832523 -1010.38859524528 1.377320641880 -1011.95998362140 -1.571388376121 -1010.35065011335 1.609333508053 -1012.02938583652 -1.678735723172 -1012.13546417203 -0.106078335511 -1012.17747773906 -0.042013567025 -1012.18887144345 -0.011393704398 -1012.19013162513 -0.001260181673 -1012.19023934088 -0.000107715752 -1012.19025997740 -0.000020636522 -1012.19030354680 -0.000043569404 -1012.19027905255 0.000024494251 -1012.19030345825 -0.000024405699 -1012.19030471673 -0.000001258474 -1012.19030472889 -0.000000012163 -1012.19030485885 -0.000000129961 -1012.19030486556 -0.000000006709 -1012.19030486566 -0.000000000102 -1012.19030486571 -0.000000000045 -1012.19030486569 0.000000000020 -1012.19030487 23 1.008067242368e+03 -4.380142517919e+03 1.359378811162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094573. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.80D-15 1.15D-09 XBig12= 1.57D+03 3.67D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.80D-15 1.15D-09 XBig12= 4.09D+02 5.51D+00. 84 vectors produced by pass 2 Test12= 7.80D-15 1.15D-09 XBig12= 2.29D+00 2.35D-01. 84 vectors produced by pass 3 Test12= 7.80D-15 1.15D-09 XBig12= 6.60D-04 2.81D-03. 55 vectors produced by pass 4 Test12= 7.80D-15 1.15D-09 XBig12= 7.55D-08 2.25D-05. 7 vectors produced by pass 5 Test12= 7.80D-15 1.15D-09 XBig12= 4.81D-12 2.83D-07. 3 vectors produced by pass 6 Test12= 7.80D-15 1.15D-09 XBig12= 8.60D-16 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.339 1.896 134.825 -1.360 8.793 102.341 621.086 29.363 337.750 -61.603 30.224 257.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215.200S 2017-06-10T11:39:00.000+02:00 -88.27383 -18.78996 -18.77699 -18.77652 -9.97605 -9.96212 -9.92819 -9.91648 -9.91366 -9.91337 -9.91318 -9.91263 -9.91252 -9.89934 -7.86636 -5.88686 -5.88431 -5.88268 -0.97275 -0.92567 -0.88307 -0.78063 -0.76073 -0.69718 -0.68412 -0.65137 -0.63441 -0.60873 -0.55844 -0.53924 -0.52500 -0.47100 -0.45022 -0.43301 -0.42959 -0.42610 -0.40533 -0.40030 -0.38511 -0.38171 -0.37999 -0.36887 -0.36808 -0.35536 -0.35080 -0.33788 -0.33486 -0.32740 -0.31565 -0.31056 -0.27882 -0.25588 -0.24860 -0.24620 -0.23474 -0.23098 -0.20895 -0.14048 -0.06314 -0.04460 -0.03209 -0.00517 0.01771 0.07968 0.08931 0.09195 0.09502 0.09838 0.10139 0.12870 0.13595 0.14377 0.14638 0.15098 0.15336 0.16319 0.16592 0.16689 0.17272 0.17462 0.18280 0.19599 0.19974 0.21035 0.24198 0.24857 0.25125 0.26421 0.26944 0.28321 0.29756 0.30817 0.31587 0.31973 0.32225 0.32847 0.33559 0.34069 0.34918 0.35464 0.36664 0.37897 0.39118 0.39468 0.41098 0.41432 0.41709 0.42372 0.42670 0.44581 0.48351 0.49583 0.49887 0.53356 0.56444 0.57799 0.61056 0.62496 0.63000 0.65153 0.65512 0.69221 0.71163 0.71959 0.72289 0.75300 0.76953 0.78038 0.81604 0.82335 0.84600 0.87348 0.88770 0.91723 0.94579 0.95696 0.96138 0.98328 0.98787 1.01951 1.03203 1.04155 1.06771 1.07758 1.08167 1.08335 1.11254 1.13039 1.15996 1.16447 1.22406 1.22999 1.26391 1.31300 1.40311 1.45178 1.49334 1.73677 5.08935 5.11141 5.16827 7.28778 22.27727 22.46014 22.51366 22.56553 22.59937 22.60399 22.61022 22.64352 22.68132 22.76598 41.39683 41.42507 41.54569 191.50723 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 S O O O C C C C C C C C C C H H H H H H H H H H H H H H 0.979811 -0.409138 -0.521778 -0.514690 -0.284375 -0.641701 -0.645626 0.307658 -0.324713 -0.324496 0.446172 -0.348834 -0.349097 -0.800936 0.293595 0.222780 0.251535 0.261159 0.228200 0.239386 0.265077 0.251043 0.253360 0.233936 0.234181 0.238811 0.229301 0.229380 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 S O O O C C C C C C C C C C 0.979811 -0.409138 -0.521778 -0.514690 0.009220 0.093773 0.087037 0.307658 -0.073670 -0.071136 0.446172 -0.114899 -0.114916 -0.103444 0.00000 -1.14638832e-01 5.42034122e-01 -1.14299918e+00 2.99338887e+02 1.89642300e+00 1.34824909e+02 -1.36008875e+00 8.79332941e+00 1.02341440e+02 -12.6269 0.0020 0.0022 0.0028 1.8789 6.1059 13.7700 18.8601 30.9943 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9463 18.4187 30.8506 37.4266 42.8323 98.6251 121.3783 150.2271 182.1253 189.6856 206.2479 234.0196 243.4182 294.4608 311.7083 349.5527 373.2557 403.6968 407.0759 423.9440 442.2264 470.2974 492.3081 548.1707 630.3094 709.5362 738.1949 824.2550 828.7372 830.7987 845.1793 871.5461 926.7879 941.3829 944.3362 958.1865 972.8464 985.3807 1002.3656 1043.1420 1049.4221 1112.0864 1143.2520 1152.1015 1168.8315 1204.6154 1223.1817 1229.2347 1292.7449 1317.3033 1360.4671 1386.1004 1396.2187 1400.8755 1414.6653 1450.1350 1463.9003 1467.1119 1469.1978 1471.5526 1478.3194 1488.0382 1559.5389 1601.3936 2974.3977 2986.1370 2989.7193 3056.1026 3069.2081 3079.7616 3086.4381 3088.7875 3106.2758 3116.0425 3127.7618 3130.1672 3165.1898 3168.7272 1.0404 5.3065 3.5553 3.2920 4.8423 4.6084 5.6943 6.3575 4.5085 1.0264 2.8249 2.1714 2.2383 4.0259 3.3506 3.5761 3.8686 3.2417 4.6161 4.0658 6.0313 3.2368 5.6947 3.2078 6.9543 2.9799 4.2983 3.8735 9.1990 1.2566 2.0420 2.7220 2.8969 1.2692 1.7604 1.3455 1.3779 1.4056 2.7449 1.5708 1.3898 1.2693 2.2392 1.7066 1.8306 1.8151 3.4100 1.2740 1.3238 1.5419 4.4644 1.2012 1.2195 1.1908 3.7274 1.0454 1.0430 1.1057 1.0527 1.0575 2.4875 1.0528 5.7830 6.0750 1.0396 1.0370 1.0376 1.0935 1.0902 1.0968 1.0948 1.1000 1.1007 1.1004 1.0895 1.0894 1.0952 1.0964 0.0001 0.0011 0.0020 0.0027 0.0052 0.0264 0.0494 0.0845 0.0881 0.0218 0.0708 0.0701 0.0781 0.2057 0.1918 0.2574 0.3176 0.3113 0.4507 0.4305 0.6949 0.4218 0.8132 0.5679 1.6278 0.8839 1.3800 1.5505 3.7224 0.5110 0.8594 1.2182 1.4660 0.6627 0.9249 0.7279 0.7683 0.8041 1.6249 1.0070 0.9018 0.9249 1.7244 1.3346 1.4735 1.5519 3.0060 1.1342 1.3035 1.5764 4.8684 1.3597 1.4007 1.3769 4.3950 1.2952 1.3169 1.4023 1.3388 1.3492 3.2030 1.3735 8.2869 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