Gaussian 09 GINC-KIMIK2033 CBGUSER 000220246 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.21359999999987 0 1 AuxInfo=1/0/N:17,9,14,15,7,8,12,13,5,6,16,11,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.1,16.1/rA:27SO1O1C3C3C3C3C3C3C3C2C3C3C3C3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;;s1;s10;s10;s12;s13;s10s11;s14s15;s5;s6;s7;s8;s9;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12801.inp" -scrdir="/scratch/" chk=000220246.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000220246 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 17 2 3 4 11 5 6 7 18 8 19 9 20 9 21 22 12 13 16 16 14 23 15 24 17 25 17 26 27 1.4543 1.4543 1.7391 1.6779 1.3971 1.3971 1.3986 1.0956 1.3986 1.0956 1.3992 1.0885 1.3992 1.0885 1.0904 1.4076 1.4075 1.4201 1.2052 1.3962 1.0907 1.3962 1.0907 1.3993 1.09 1.3992 1.09 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 12 12 13 10 10 14 10 10 15 12 12 17 13 13 17 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 3 4 11 4 11 11 5 6 6 7 18 18 8 19 19 9 20 20 9 21 21 8 22 22 13 16 16 14 23 23 15 24 24 17 25 25 17 26 26 15 27 27 119.3084 108.4155 108.1973 108.4172 108.1955 103.1173 119.9074 119.9056 120.1731 119.9913 120.1153 119.8884 119.9913 120.1146 119.8891 119.8126 120.0368 120.149 119.8126 120.0381 120.1477 120.2075 119.8964 119.8953 120.1601 119.9177 119.9217 119.6372 119.9781 120.3844 119.6375 119.9837 120.3784 120.1808 119.8332 119.986 120.1805 119.8271 119.9923 120.2037 119.8949 119.9013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 1 10 1 10 11 16 11 16 16 11 16 11 22 23 22 23 -1 -1 -2 -2 182.4326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.997 179.999 180.6947 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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 6 6 1 1 5 5 4 4 18 18 4 4 19 19 5 5 20 20 6 6 21 21 13 13 16 16 12 12 16 16 10 10 23 23 10 10 24 24 12 12 25 25 13 13 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 5 6 5 6 5 6 12 13 12 13 12 13 7 18 7 18 8 19 8 19 9 20 9 20 9 21 9 21 8 22 8 22 7 22 7 22 14 23 14 23 15 24 15 24 17 25 17 25 17 26 17 26 15 27 15 27 14 27 14 27 -23.8751 154.7691 -154.7684 23.8758 90.6789 -90.6769 24.6651 -154.4243 154.4791 -24.6104 -90.4272 90.4834 179.8568 0.6706 1.2163 -177.9699 -179.8572 -0.6711 -1.2166 177.9695 -0.4762 179.9826 178.7119 -0.8293 0.4768 -179.9817 -178.7111 0.8304 -0.2612 -179.9241 179.2795 -0.3834 0.2609 179.9238 -179.2801 0.3828 -0.1564 179.6459 -179.9038 -0.1015 0.1562 -179.6467 179.9036 0.1007 0.0552 179.9357 -179.7462 0.1343 -0.0549 -179.9353 179.7472 -0.1332 0.0459 179.9439 -179.8345 0.0635 -0.046 -179.944 179.8342 -0.0638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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= 8001 NPrTT= 40856 LenC2= 6938 LenP2D= 22417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.68D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00449 0.01196 0.01696 0.01978 0.02058 0.02079 0.02085 0.02098 0.02099 0.02103 0.02105 0.02106 0.02109 0.02116 0.02121 0.02122 0.02125 0.02142 0.02491 0.02789 0.04196 0.04400 0.05829 0.08176 0.10199 0.11441 0.13569 0.14293 0.15753 0.15968 0.15985 0.15999 0.16000 0.16001 0.16004 0.16009 0.16030 0.18044 0.19300 0.21104 0.22003 0.22010 0.22141 0.22963 0.23674 0.24818 0.25205 0.26325 0.34100 0.34172 0.34395 0.34715 0.34752 0.34781 0.34813 0.34838 0.34961 0.34995 0.38692 0.41079 0.41607 0.41879 0.42082 0.43393 0.44689 0.44978 0.45486 0.45781 0.45854 0.46149 0.46388 0.48441 0.93817 1.05756 RFO step: Lambda=-3.33310876D-08. 1 2 0.00104281 0.00000046 0.00000019 0.00000009 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 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 3.08625 3.08601 3.59275 3.40062 2.65086 2.65083 2.67327 2.06923 2.67355 2.06932 2.67472 2.06899 2.67460 2.06900 2.07001 2.69369 2.69316 2.70739 2.33869 2.66305 2.06881 2.66310 2.06886 2.67445 2.06950 2.67445 2.06952 2.06989 2.12290 1.88210 1.87283 1.87936 1.88128 1.79923 2.05401 2.05411 2.17379 2.04619 2.10470 2.13207 2.04641 2.10406 2.13246 2.09675 2.08849 2.09792 2.09643 2.08852 2.09822 2.10652 2.08822 2.08838 2.08584 2.09619 2.10115 2.09445 2.08290 2.10583 2.09434 2.08351 2.10532 2.09911 2.08909 2.09499 2.09931 2.08928 2.09459 2.09331 2.09502 2.09485 3.27058 3.13823 3.12415 3.16483 -0.39654 2.69353 -2.71624 0.37382 1.58101 -1.61212 0.03831 -3.05609 2.31332 -0.78108 -1.96757 1.22122 3.11073 -0.00822 0.02454 -3.09442 -3.11041 0.00742 -0.02422 3.09360 -0.00720 3.14142 3.11137 -0.02319 0.00657 3.14108 -3.11084 0.02367 -0.00884 -3.13837 3.12568 -0.00385 0.00917 3.13870 -3.12530 0.00423 0.00101 3.13869 -3.13732 0.00036 -0.00039 -3.13787 3.13793 0.00045 -0.00113 3.13936 -3.13875 0.00174 -0.00011 -3.13976 3.13732 -0.00233 0.00062 3.14101 -3.13986 0.00053 0.00000 -3.14039 3.13965 -0.00074 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00006 0.00024 -0.00006 -0.00005 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00002 0.00000 -0.00007 -0.00001 -0.00004 0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00021 0.00009 0.00000 0.00021 0.00005 0.00005 0.00002 0.00002 0.00004 0.00005 -0.00028 -0.00045 -0.00020 -0.00037 -0.00025 -0.00043 0.00006 -0.00002 0.00006 -0.00001 -0.00007 0.00000 -0.00007 0.00000 -0.00005 -0.00005 0.00003 0.00003 0.00006 0.00005 -0.00001 -0.00001 0.00005 0.00000 0.00005 0.00000 -0.00006 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00004 0.00015 0.00005 0.00006 0.00002 0.00006 0.00000 0.00007 0.00000 0.00007 0.00003 0.00006 0.00002 0.00004 0.00008 0.00004 0.00007 0.00003 0.00006 0.00002 0.00007 0.00001 0.00007 0.00001 0.00006 0.00003 0.00003 0.00012 0.00005 -0.00006 -0.00013 0.00005 -0.00006 0.00004 -0.00008 0.00005 -0.00003 0.00008 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00020 0.00036 -0.00029 0.00019 -0.00068 -0.00059 -0.00078 -0.00069 -0.00075 -0.00066 0.00067 0.00042 0.00093 0.00067 0.00063 0.00037 0.00004 0.00013 -0.00005 0.00003 -0.00004 -0.00007 0.00005 0.00002 0.00000 0.00001 -0.00008 -0.00007 -0.00001 -0.00001 0.00002 0.00003 0.00004 -0.00009 0.00004 -0.00010 -0.00004 0.00010 -0.00004 0.00009 -0.00005 -0.00013 -0.00015 -0.00023 0.00004 0.00008 0.00013 0.00018 -0.00004 -0.00005 0.00004 0.00002 0.00007 0.00004 0.00003 -0.00001 0.00015 0.00004 0.00016 0.00005 -0.00016 -0.00005 -0.00013 -0.00002 -0.00004 -0.00005 0.00020 0.00029 0.00000 -0.00004 0.00008 -0.00001 0.00009 -0.00001 0.00004 0.00002 0.00004 0.00001 0.00003 0.00004 0.00001 0.00007 0.00000 0.00005 0.00001 0.00006 0.00000 0.00005 0.00000 0.00003 0.00002 0.00003 0.00011 0.00009 -0.00005 -0.00011 0.00004 -0.00013 0.00003 -0.00012 0.00010 -0.00005 0.00012 -0.00007 -0.00004 0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00040 0.00045 -0.00029 0.00040 -0.00063 -0.00054 -0.00076 -0.00067 -0.00071 -0.00062 0.00040 -0.00003 0.00073 0.00030 0.00037 -0.00006 0.00010 0.00011 0.00001 0.00002 -0.00011 -0.00008 -0.00001 0.00002 -0.00005 -0.00004 -0.00005 -0.00005 0.00005 0.00005 0.00002 0.00001 0.00010 -0.00009 0.00009 -0.00010 -0.00010 0.00009 -0.00009 0.00010 -0.00006 -0.00014 -0.00011 -0.00019 0.00004 0.00009 0.00009 0.00014 -0.00005 -0.00006 0.00004 0.00003 0.00008 0.00004 0.00002 -0.00001 0.00017 0.00005 0.00018 0.00007 -0.00018 -0.00007 -0.00015 -0.00003 3.08621 3.08596 3.59295 3.40090 2.65086 2.65079 2.67335 2.06922 2.67364 2.06931 2.67476 2.06900 2.67464 2.06902 2.07005 2.69373 2.69317 2.70746 2.33869 2.66310 2.06882 2.66316 2.06886 2.67449 2.06950 2.67448 2.06954 2.06992 2.12301 1.88220 1.87278 1.87925 1.88132 1.79910 2.05404 2.05399 2.17389 2.04614 2.10481 2.13200 2.04638 2.10409 2.13247 2.09674 2.08852 2.09790 2.09641 2.08855 2.09820 2.10654 2.08819 2.08839 2.08585 2.09616 2.10118 2.09444 2.08288 2.10586 2.09436 2.08351 2.10530 2.09911 2.08910 2.09498 2.09929 2.08933 2.09457 2.09332 2.09503 2.09483 3.27018 3.13868 3.12386 3.16523 -0.39717 2.69299 -2.71700 0.37316 1.58030 -1.61273 0.03870 -3.05613 2.31405 -0.78078 -1.96720 1.22116 3.11083 -0.00811 0.02455 -3.09440 -3.11052 0.00734 -0.02424 3.09363 -0.00725 3.14138 3.11132 -0.02324 0.00662 3.14113 -3.11083 0.02368 -0.00875 -3.13847 3.12577 -0.00395 0.00907 3.13879 -3.12539 0.00433 0.00095 3.13854 -3.13743 0.00016 -0.00035 -3.13778 3.13802 0.00059 -0.00117 3.13930 -3.13871 0.00177 -0.00003 -3.13972 3.13735 -0.00234 0.00079 3.14107 -3.13968 0.00060 -0.00018 -3.14046 3.13950 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.003404 0.001043 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.095310e-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 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 17 2 3 4 11 5 6 7 18 8 19 9 20 9 21 22 12 13 16 16 14 23 15 24 17 25 17 26 27 1.6332 1.633 1.9012 1.7995 1.4028 1.4028 1.4146 1.095 1.4148 1.095 1.4154 1.0949 1.4153 1.0949 1.0954 1.4254 1.4252 1.4327 1.2376 1.4092 1.0948 1.4093 1.0948 1.4153 1.0951 1.4153 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 2 3 3 4 1 1 5 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 12 12 13 10 10 14 10 10 15 12 12 17 13 13 17 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 3 4 11 4 11 11 5 6 6 7 18 18 8 19 19 9 20 20 9 21 21 8 22 22 13 16 16 14 23 23 15 24 24 17 25 25 17 26 26 15 27 27 121.6334 107.8366 107.3052 107.6793 107.7894 103.0883 117.6863 117.6921 124.5491 117.2381 120.5902 122.1585 117.2509 120.5536 122.1809 120.1347 119.6619 120.2022 120.1166 119.6631 120.219 120.6945 119.6463 119.6556 119.51 120.1026 120.3871 120.0032 119.3412 120.6552 119.997 119.3765 120.6261 120.2701 119.696 120.0339 120.2818 119.7069 120.0112 119.9379 120.036 120.0261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 1 10 1 11 16 11 16 11 16 22 23 22 -1 -1 -2 187.3907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8072 179.0008 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 2 2 3 3 11 11 2 2 3 3 4 4 1 1 6 6 1 1 5 5 4 4 18 18 4 4 19 19 5 5 20 20 6 6 21 21 13 13 16 16 12 12 16 16 10 10 23 23 10 10 24 24 12 12 25 25 13 13 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 5 6 5 6 5 6 12 13 12 13 12 13 7 18 7 18 8 19 8 19 9 20 9 20 9 21 9 21 8 22 8 22 7 22 7 22 14 23 14 23 15 24 15 24 17 25 17 25 17 26 17 26 15 27 15 27 14 27 14 -22.7199 154.3276 -155.629 21.4185 90.585 -92.3675 2.1948 -175.1011 132.5435 -44.7525 -112.7334 69.9706 178.2317 -0.4712 1.4059 -177.297 -178.2135 0.4249 -1.3879 177.2504 -0.4127 179.9902 178.2684 -1.3288 0.3764 179.9705 -178.2382 1.3559 -0.5067 -179.8155 179.0883 -0.2205 0.5255 179.8342 -179.0663 0.2424 0.0578 179.8334 -179.7553 0.0204 -0.0226 -179.7869 179.79 0.0256 -0.0645 179.8723 -179.8371 0.0996 -0.0061 -179.8951 179.7553 -0.1338 0.0356 179.9669 -179.9009 0.0303 -0.0001 -179.9314 179.8885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.21359999999987 AuxInfo=1/0/N:17,9,14,15,7,8,12,13,5,6,16,11,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.1,16.1/rA:27SO1O1C3C3C3C3C3C3C3C2C3C3C3C3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;;s1;s10;s10;s12;s13;s10s11;s14s15;s5;s6;s7;s8;s9;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454270 0.000000 1.454274 2.510049 0.000000 1.739146 2.595668 2.595699 0.000000 2.720180 2.948947 3.843903 1.397080 0.000000 2.720173 3.843884 2.948963 1.397100 2.421938 0.000000 4.021624 4.329764 4.983613 2.421005 1.398578 2.798507 0.000000 4.021606 4.983585 4.329763 2.421007 2.798508 1.398561 2.426011 0.000000 4.531712 5.176556 5.176573 2.792584 2.420647 2.420647 1.399189 1.399206 0.000000 4.302391 4.941626 4.941602 5.026021 5.589939 5.589910 6.560718 6.560678 6.992102 0.000000 1.677898 2.540529 2.540504 2.676653 3.480893 3.480865 4.686769 4.686733 5.182253 2.625200 0.000000 5.150909 5.476041 6.009267 5.824146 6.101447 6.567864 7.038177 7.446801 7.654835 1.407558 3.543827 0.000000 5.150966 6.009199 5.475982 5.824549 6.568340 6.101957 7.447450 7.038831 7.655557 1.407485 3.543873 2.439864 0.000000 6.514401 6.864550 7.294660 7.147654 7.413288 7.799548 8.263705 8.612466 8.822461 2.423646 4.876661 1.396159 2.805118 0.000000 6.514510 7.294644 6.864591 7.148044 7.799990 7.413788 8.613068 8.264335 8.823143 2.423649 4.876755 2.805124 1.396230 2.426096 0.000000 2.882421 3.603044 3.603000 3.712308 4.383701 4.383657 5.475106 5.475055 5.942590 1.420076 1.205156 2.447795 2.447781 3.721531 3.721579 0.000000 7.097986 7.662666 7.662691 7.724262 8.169586 8.169601 8.977236 8.977236 9.351276 2.795714 5.420910 2.423150 2.423144 1.399311 1.399236 4.215788 0.000000 2.869107 2.572666 4.178629 2.165209 1.095596 3.414961 2.164129 3.893923 3.413543 5.576138 3.550374 5.881138 6.718021 7.210594 7.904310 4.404950 8.118573 0.000000 2.869072 4.178588 2.572654 2.165216 3.414949 1.095593 3.893919 2.164119 3.413547 5.576076 3.550307 6.717638 5.881550 7.903960 7.211028 4.404858 8.118594 4.319512 0.000000 4.879933 4.950453 5.943953 3.407532 2.159797 3.886927 1.088451 3.412596 2.161542 7.206819 5.482295 7.506295 8.177772 8.691036 9.274007 6.200243 9.504515 2.489407 4.982275 0.000000 4.879924 5.943936 4.950466 3.407546 3.886928 2.159796 3.412585 1.088451 2.161543 7.206764 5.482255 8.177100 7.506990 9.273386 8.691717 6.200176 9.504521 4.982279 2.489422 4.312037 0.000000 5.622081 6.234250 6.234261 3.882951 3.408698 3.408687 2.160437 2.160441 1.090370 7.894741 6.226507 8.511124 8.511918 9.616652 9.617407 6.923942 10.123791 4.313410 4.313404 2.489352 2.489330 0.000000 4.954603 5.015468 6.001336 5.608548 5.680641 6.538305 6.647108 7.394675 7.439229 2.169120 3.522819 1.090708 3.427397 2.163183 3.895817 2.676155 3.413824 5.288389 6.830631 7.003651 8.228556 8.299365 0.000000 4.954847 6.001367 5.015472 5.609418 6.539283 5.681720 7.395940 6.648446 7.440652 2.169116 3.523039 3.427448 1.090709 3.895813 2.163186 2.676261 3.413769 6.831429 5.289310 8.229844 7.005067 8.300903 4.327118 0.000000 7.274143 7.463492 8.156415 7.878173 7.991600 8.620268 8.809081 9.384058 9.467519 3.412440 5.694185 2.156731 3.895107 1.090000 3.413056 4.601486 2.161197 7.679725 8.809296 9.123315 10.090984 10.227220 2.490091 4.985803 0.000000 7.274212 8.156310 7.463427 7.878699 8.620894 7.992305 9.384949 8.810028 9.468554 3.412389 5.694233 3.895114 2.156731 3.413110 1.089999 4.601473 2.161197 8.809780 7.680320 10.091919 9.124359 10.228391 4.985807 2.489966 4.311879 0.000000 8.188188 8.736520 8.736575 8.793087 9.209906 9.209948 9.973609 9.973634 10.330671 3.885943 6.511138 3.409575 3.409626 2.160414 2.160416 5.306017 1.090229 9.150241 9.150312 10.466598 10.466646 11.063243 4.312817 4.312821 2.487462 2.487597 0.000000 0.7868720 0.2009770 0.1873254 -9.94366 -9.93425 -9.93422 -9.93084 -9.93082 -9.93008 -9.92847 -9.92842 -9.92789 -9.92642 -9.92637 -9.92574 -7.93449 -5.95378 -5.95198 -5.94970 -1.08551 -0.95928 -0.81870 -0.81446 -0.76279 -0.73795 -0.70776 -0.70574 -0.70429 -0.65871 -0.60305 -0.57716 -0.57645 -0.57337 -0.52926 -0.50905 -0.47387 -0.45138 -0.44110 -0.43980 -0.43444 -0.41743 -0.41006 -0.40014 -0.39995 -0.39459 -0.36805 -0.35932 -0.34650 -0.33613 -0.33081 -0.32732 -0.30876 -0.29595 -0.27713 -0.26864 -0.25673 -0.25409 -0.25298 -0.25073 -0.24250 -0.23458 -0.09418 -0.06863 -0.06094 -0.05829 -0.03565 0.00720 0.02165 0.04592 0.07881 0.08708 0.09482 0.10860 0.11015 0.11248 0.11660 0.11806 0.12788 0.13150 0.13388 0.14333 0.15066 0.15958 0.16294 0.19642 0.20342 0.20711 0.20984 0.22465 0.23685 0.23961 0.25134 0.25712 0.26000 0.26891 0.27882 0.29737 0.29965 0.31237 0.31676 0.32371 0.33118 0.34078 0.34373 0.34521 0.34979 0.35365 0.37001 0.37253 0.37441 0.37631 0.38539 0.38738 0.38926 0.39672 0.40748 0.41605 0.42296 0.43986 0.44109 0.45533 0.45584 0.46723 0.47607 0.47675 0.50215 0.55256 0.56644 0.56845 0.57863 0.58047 0.61106 0.61409 0.61693 0.61986 0.63169 0.65130 0.65221 0.65860 0.70257 0.70557 0.71834 0.72929 0.75455 0.78622 0.82173 0.84469 0.86910 0.87307 0.87934 0.88751 0.89912 0.91642 0.91896 0.93478 0.93765 0.94911 0.99213 1.01811 1.02953 1.04409 1.08743 1.09910 1.13855 1.13877 1.15233 1.17159 1.23173 1.25398 1.28372 1.30260 1.46230 1.47275 1.48648 1.63171 5.09921 5.13093 5.22543 7.50298 22.23594 22.29407 22.43977 22.52131 22.53259 22.53404 22.57220 22.62560 22.65410 22.65995 22.66318 22.76459 22.76636 22.83985 41.52877 41.53929 191.79295 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.33249 -18.74265 -18.74264 -9.95190 -9.94957 -9.94366 -9.93425 -9.93422 -9.93084 -9.93082 -9.93008 -9.92847 -9.92842 -9.92789 -9.92642 -9.92637 -9.92574 -7.93449 -5.95378 -5.95198 -5.94970 -1.08551 -0.95928 -0.81870 -0.81446 -0.76279 -0.73795 -0.70776 -0.70574 -0.70429 -0.65871 -0.60305 -0.57716 -0.57645 -0.57337 -0.52926 -0.50905 -0.47387 -0.45138 -0.44110 -0.43980 -0.43444 -0.41743 -0.41006 -0.40014 -0.39995 -0.39459 -0.36805 -0.35932 -0.34650 -0.33613 -0.33081 -0.32732 -0.30876 -0.29595 -0.27713 -0.26864 -0.25673 -0.25409 -0.25298 -0.25073 -0.24250 -0.23458 -0.09418 -0.06863 -0.06094 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4.401738 2.640189 2.174523 3.462716 1.095037 3.941982 2.202486 3.458347 5.861994 3.710835 7.091127 6.118115 8.300493 7.490447 4.641953 8.478141 4.345675 0.000000 5.014394 5.102319 6.197919 3.403830 2.175515 3.942560 1.094860 3.450844 2.182017 7.589837 5.681703 8.180478 8.349983 9.379735 9.526832 6.508514 9.997682 2.539490 5.036698 0.000000 5.014615 6.195352 5.092612 3.404070 3.942907 2.175673 3.450977 1.094870 2.182148 7.615400 5.703086 8.794995 7.760252 9.925116 9.025327 6.527934 10.031933 5.037026 2.540059 4.353645 0.000000 5.763372 6.441941 6.438720 3.862759 3.442056 3.442054 2.176486 2.176529 1.095404 8.326817 6.446891 9.238470 8.723265 10.377660 9.923685 7.264510 10.692643 4.364834 4.365186 2.508017 2.508390 0.000000 5.076449 5.069933 6.102853 6.120505 6.309246 7.076153 7.441357 8.096189 8.251180 2.181681 3.566187 1.094766 3.451454 2.181206 3.926652 2.695573 3.445280 5.849698 7.223696 7.867282 8.938691 9.188548 0.000000 5.146638 6.335223 5.343824 5.701451 6.556819 5.758934 7.368216 6.675519 7.414540 2.181834 3.579597 3.451766 1.094792 3.926943 2.180942 2.701658 3.445231 6.831916 5.429762 8.176941 7.046068 8.252079 4.351166 0.000000 7.433964 7.568223 8.296907 8.377325 8.585532 9.171654 9.584376 10.108316 10.290416 3.446331 5.765309 2.171248 3.927321 1.095133 3.443205 4.644944 2.180309 8.195752 9.240402 9.968923 10.846209 11.146894 2.509960 5.022072 0.000000 7.481793 8.467358 7.756051 8.075788 8.768140 8.198325 9.526728 9.010546 9.631952 3.446120 5.773302 3.927071 2.171399 3.443063 1.095145 4.648172 2.180075 8.922158 7.917861 10.213815 9.348264 10.387844 5.021795 2.509708 4.348386 0.000000 8.390517 8.961493 8.962770 9.170240 9.606380 9.629437 10.468434 10.489831 10.875479 3.930778 6.600891 3.440686 3.440743 2.180503 2.180395 5.363456 1.095340 9.481375 9.522469 10.983099 11.019264 11.663199 4.350069 4.349775 2.511649 2.511115 0.000000 0.7657661 0.1827276 0.1706613 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= 189 189 189 189 189 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 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= 8001 NPrTT= 40856 LenC2= 6808 LenP2D= 21860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.13D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1086.16764614675 -1086.03625150788 0.131394638873 -1086.53397678289 -0.497725275016 -1086.56182900847 -0.027852225572 -1086.67982809770 -0.117999089237 -1086.69049773920 -0.010669641495 -1086.69355617448 -0.003058435278 -1086.69392860985 -0.000372435372 -1086.69394282146 -0.000014211609 -1086.69383524129 0.000107580170 -1086.69383525048 -0.000000009195 -1086.69383554427 -0.000000293792 -1086.69383560200 -0.000000057722 -1086.69383562400 -0.000000022007 -1086.69383562617 -0.000000002166 -1086.69383562641 -0.000000000236 -1086.69383562639 0.000000000012 -1086.69383562640 -0.000000000001 -1086.69383563 18 1.084160022665e+03 -4.900226491191e+03 1.553673124597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.51702468e-01 2.44823496e+00 -9.74010250e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.020692208 0.088455530 -0.035534725 0.026254667 -0.022389951 0.178311079 0.019117227 -0.140967320 -0.112864381 0.034799353 0.044287271 -0.018921099 -0.004911589 0.000655738 0.017623431 -0.005767045 -0.011793108 -0.012765630 0.002532324 0.003951056 0.004504377 0.002201557 -0.000420636 -0.006087181 0.006444474 0.008551834 -0.003649677 0.007953883 -0.003833384 0.001411505 -0.007179616 0.006683118 -0.002508622 0.001277170 0.003369288 0.009107085 0.000839786 -0.004016162 -0.009005353 -0.003354734 0.005095684 0.008708601 -0.003696563 -0.002415145 -0.009608026 -0.044169228 0.016922408 -0.005818075 -0.011311364 0.004391101 -0.001458603 -0.000916959 -0.001384611 0.000097115 -0.000864835 -0.001044207 0.000902785 0.001087832 0.002614034 0.003122343 0.000920052 -0.000332294 -0.004103594 0.002162333 0.002653579 -0.001134313 0.001938216 -0.000053295 0.001932243 0.001857367 -0.001422596 -0.001418171 -0.001523219 0.001739880 0.002598753 -0.001674889 -0.000539242 -0.003002112 -0.003323992 0.001241431 -0.000439756 0.178311079 0.032014109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1086.76458664392 -1086.76539184528 -0.000805201356 -1086.76538618831 0.000005656970 -1086.76539279263 -0.000006604322 -1086.76539431036 -0.000001517735 -1086.76544547877 -0.000051168403 -1086.76544564019 -0.000000161420 -1086.76544540832 0.000000231861 -1086.76544571586 -0.000000307536 -1086.76544572089 -0.000000005030 -1086.76544572121 -0.000000000315 -1086.76544572128 -0.000000000070 -1086.76544572126 0.000000000020 -1086.76544572128 -0.000000000021 -1086.76544572 14 1.082209064578e+03 -4.807258152523e+03 1.508703079937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 C 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 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 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 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 C 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 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 0.74100 1.22742 0.97757 1.00491 1.12702 0.65626 1.79599 1.79764 1.79770 0.20969 0.20868 0.20767 0.68454 0.71125 0.72215 0.48773 0.44054 0.32142 1.13288 0.85889 0.98079 1.01883 1.23826 1.22174 0.79523 0.50102 0.49854 0.27220 1.13288 0.85888 0.98094 1.01818 1.24156 0.94019 1.07334 0.50332 0.34224 0.42570 1.17448 0.81389 0.75208 0.55723 0.81423 0.83072 0.91672 0.13999 0.04845 -0.01514 1.17440 0.81408 0.75676 0.53819 0.81835 0.84587 0.94711 0.12305 0.03353 0.19729 1.17440 0.81408 0.75666 0.53911 0.81993 0.89300 0.89845 0.12958 0.17298 0.05366 1.17443 0.81415 0.75821 0.52550 0.81857 0.87100 0.91013 0.14313 0.16331 0.02949 1.17443 0.81415 0.75816 0.52534 0.81768 0.85319 0.92881 0.13818 0.04117 0.15690 1.17444 0.81416 0.75962 0.52943 0.82697 0.86866 0.89998 0.19614 0.13506 0.01074 1.17431 0.81400 0.75929 0.41004 0.87311 0.82106 0.93371 -0.03480 0.18786 -0.24085 1.17440 0.81390 0.72378 0.60033 0.89842 0.84456 0.83348 -0.01034 0.16574 0.23329 1.17441 0.81402 0.75554 0.56151 0.90327 0.76313 0.93335 0.08262 0.21275 0.16559 1.17441 0.81402 0.75533 0.56048 0.91168 0.76826 0.92031 0.11080 0.22405 0.13053 1.17442 0.81417 0.75730 0.52166 0.90465 0.76961 0.93116 0.04745 0.22375 0.06525 1.17442 0.81417 0.75722 0.52095 0.89939 0.76787 0.93830 0.01579 0.21032 0.11113 1.17459 0.81359 0.76958 0.34761 0.94169 0.79732 0.78375 -0.08518 0.12641 0.17758 1.17444 0.81416 0.75849 0.53545 0.92441 0.76087 0.90982 0.15462 0.22353 -0.02531 0.50623 0.20428 0.50613 0.20365 0.51379 0.24354 0.51382 0.24360 0.51436 0.24748 0.51290 0.22894 0.51330 0.23237 0.51464 0.24781 0.51475 0.24852 0.51491 0.24816 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 C C C C C C C C C C C C C C H H H H H H H H H H 0.880824 -0.518378 -0.517239 -0.032648 -0.248622 -0.251847 -0.207918 -0.208017 -0.215203 0.302264 -0.277574 -0.366191 -0.369868 -0.209425 -0.209562 0.153066 -0.230484 0.289495 0.290228 0.242667 0.242579 0.238160 0.258160 0.254328 0.237552 0.236727 0.236928 0.00000 -7.77948118e-01 2.34524783e+00 -1.18573661e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9773 5.9610 -3.0138 6.9661 -76.5007 -118.0564 -101.5399 10.1675 -7.7230 6.6748 22.1983 -19.3574 -2.8409 10.1675 -7.7230 6.6748 -97.9728 57.2730 -77.8620 -6.1210 89.0490 -43.0038 -28.4502 25.5389 -16.3748 6.8543 -6014.7952 -1121.2090 -893.3170 114.5911 -44.9835 235.9941 121.1139 -21.9585 165.1853 -1273.8824 -1119.0540 -333.9344 57.8397 8.0446 60.1898 0 -1086.7654457 3.885E-9 2.001E-5 16.503883,-14.3917724,-2.1121106,7.5593067,-5.7418576,4.9625195 C01 [X(C14H10O2S1)] -0.7779481 2.3452478 -1.1857366 @ 0.000013120 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232.21359999999987 AuxInfo=1/0/N:17,9,14,15,7,8,12,13,5,6,16,11,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.1,16.1/rA:27SO1O1C3C3C3C3C3C3C3C2C3C3C3C3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;;s1;s10;s10;s12;s13;s10s11;s14s15;s5;s6;s7;s8;s9;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000220246 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.21359999999987 0 1 AuxInfo=1/0/N:17,9,14,15,7,8,12,13,5,6,16,11,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.1,16.1/rA:27SO1O1C3C3C3C3C3C3C3C2C3C3C3C3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;;s1;s10;s10;s12;s13;s10s11;s14s15;s5;s6;s7;s8;s9;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3371.inp" -scrdir="/scratch/" chk=000220246-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 000220246 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000073 0.000031 0.103011 0.032916 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.015562e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1129.5805740198 198 460 198 63 63 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 0 232.21359999999987 AuxInfo=1/0/N:17,9,14,15,7,8,12,13,5,6,16,11,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.1,16.1/rA:27SO1O1C3C3C3C3C3C3C3C2C3C3C3C3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;;s1;s10;s10;s12;s13;s10s11;s14s15;s5;s6;s7;s8;s9;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633172 0.000000 1.633048 2.851620 0.000000 1.901201 2.860761 2.857825 0.000000 2.839126 3.117612 4.096424 1.402774 0.000000 2.839199 4.094323 3.108378 1.402760 2.483422 0.000000 4.153928 4.507003 5.224684 2.405294 1.414632 2.847753 0.000000 4.154209 5.224196 4.499700 2.405575 2.848093 1.414781 2.460021 0.000000 4.668031 5.386998 5.383723 2.767355 2.452540 2.452392 1.415399 1.415335 0.000000 4.461860 5.153982 5.152635 5.342422 5.905363 5.923604 6.937575 6.953375 7.398576 0.000000 1.799529 2.766585 2.775035 2.898685 3.663893 3.682394 4.889452 4.903553 5.397099 2.670147 0.000000 5.304623 5.613166 6.167971 6.269036 6.608175 7.043575 7.672789 8.047732 8.322444 1.425439 3.601316 0.000000 5.342348 6.298429 5.755247 6.040749 6.742644 6.327467 7.632151 7.271920 7.863591 1.425160 3.608389 2.462574 0.000000 6.685614 7.017883 7.467788 7.593828 7.919029 8.289066 8.908490 9.236332 9.512179 2.454946 4.948732 1.409226 2.832190 0.000000 6.715427 7.574520 7.132496 7.407237 8.030775 7.692695 8.873348 8.571941 9.115079 2.454648 4.953800 2.831929 1.409252 2.450528 0.000000 3.030934 3.826770 3.824325 3.999644 4.653549 4.668575 5.783781 5.796153 6.270149 1.432688 1.237580 2.476492 2.479784 3.763751 3.765829 0.000000 7.295557 7.888357 7.889312 8.093545 8.554253 8.576563 9.452555 9.472990 9.872162 2.835439 5.505554 2.449397 2.449562 1.415257 1.415255 4.268119 0.000000 2.938331 2.656065 4.408262 2.174885 1.094990 3.462947 2.202078 3.942305 3.458272 5.829620 3.678884 6.315220 6.850143 7.642046 8.087333 4.615530 8.438385 0.000000 2.937797 4.401738 2.640189 2.174522 3.462716 1.095037 3.941982 2.202485 3.458347 5.861993 3.710835 7.091126 6.118115 8.300492 7.490447 4.641953 8.478141 4.345675 0.000000 5.014394 5.102319 6.197919 3.403830 2.175515 3.942560 1.094860 3.450845 2.182018 7.589836 5.681702 8.180477 8.349983 9.379735 9.526832 6.508513 9.997682 2.539490 5.036698 0.000000 5.014615 6.195352 5.092612 3.404070 3.942907 2.175672 3.450977 1.094870 2.182148 7.615400 5.703087 8.794994 7.760252 9.925117 9.025327 6.527934 10.031933 5.037026 2.540059 4.353645 0.000000 5.763371 6.441940 6.438719 3.862759 3.442056 3.442053 2.176486 2.176529 1.095404 8.326816 6.446891 9.238469 8.723265 10.377660 9.923685 7.264509 10.692642 4.364833 4.365186 2.508017 2.508390 0.000000 5.076450 5.069933 6.102853 6.120505 6.309246 7.076153 7.441357 8.096189 8.251180 2.181680 3.566187 1.094766 3.451453 2.181205 3.926652 2.695573 3.445280 5.849699 7.223695 7.867282 8.938691 9.188547 0.000000 5.146639 6.335223 5.343824 5.701451 6.556819 5.758934 7.368216 6.675519 7.414541 2.181834 3.579597 3.451765 1.094792 3.926942 2.180942 2.701658 3.445230 6.831917 5.429763 8.176941 7.046068 8.252079 4.351165 0.000000 7.433964 7.568223 8.296907 8.377325 8.585532 9.171653 9.584376 10.108316 10.290416 3.446331 5.765308 2.171248 3.927320 1.095132 3.443205 4.644944 2.180309 8.195752 9.240401 9.968922 10.846209 11.146893 2.509959 5.022071 0.000000 7.481793 8.467358 7.756051 8.075788 8.768141 8.198325 9.526728 9.010546 9.631953 3.446121 5.773302 3.927071 2.171399 3.443063 1.095145 4.648172 2.180075 8.922159 7.917861 10.213815 9.348265 10.387845 5.021794 2.509708 4.348386 0.000000 8.390517 8.961493 8.962770 9.170240 9.606380 9.629437 10.468434 10.489831 10.875479 3.930778 6.600891 3.440686 3.440743 2.180503 2.180395 5.363456 1.095340 9.481375 9.522469 10.983099 11.019264 11.663199 4.350069 4.349775 2.511650 2.511115 0.000000 C14H10O2S 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 0 232.21359999999987 AuxInfo=1/0/N:17,9,14,15,7,8,12,13,5,6,16,11,10,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,13.3,14.3,15.1,16.1/rA:27SO1O1C3C3C3C3C3C3C3C2C3C3C3C3C2C3HHHHHHHHHH/rB:s1;s1;s1;s4;s4;s5;s6;s7s8;;s1;s10;s10;s12;s13;s10s11;s14s15;s5;s6;s7;s8;s9;s12;s13;s14;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7657661 0.1827276 0.1706613 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= 8001 NPrTT= 40856 LenC2= 6808 LenP2D= 21860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.13D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1086.18617697102 -1085.50878563974 0.677391331279 -1086.43094034268 -0.922154702939 -1086.44650352941 -0.015563186731 -1086.69093437747 -0.244430848059 -1086.75934556169 -0.068411184224 -1086.75873281723 0.000612744461 -1086.76477683826 -0.006044021025 -1086.76532088869 -0.000544050439 -1086.76536926376 -0.000048375065 -1086.76537326251 -0.000003998754 -1086.76543657146 -0.000063308947 -1086.76543612525 0.000000446212 -1086.76543672301 -0.000000597758 -1086.76543673834 -0.000000015328 -1086.76543682022 -0.000000081889 -1086.76543682662 -0.000000006393 -1086.76543682687 -0.000000000251 -1086.76543682691 -0.000000000038 -1086.76543682692 -0.000000000012 -1086.76543683 20 1.082209144626e+03 -4.807258397489e+03 1.508703242016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022992. 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= 19701 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= 1.01D-14 1.19D-09 XBig12= 6.04D+02 1.46D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 2.20D+02 4.22D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 7.39D-01 1.16D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 7.18D-04 2.75D-03. 71 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 1.72D-07 4.60D-05. 13 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 1.86D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 4.27D-15 7.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.862 -0.049 142.009 4.159 17.417 157.262 462.520 -21.585 285.130 16.896 58.419 389.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1351.200S Wed Dec 6 05:24:37 2017 -88.31483 -18.76349 -18.76328 -9.96510 -9.95651 -9.95471 -9.94387 -9.94113 -9.94110 -9.93668 -9.93659 -9.93582 -9.93395 -9.93352 -9.93123 -9.92964 -9.92941 -7.90526 -5.92447 -5.92441 -5.92207 -0.97432 -0.87800 -0.81162 -0.80605 -0.74302 -0.72565 -0.70766 -0.69967 -0.69665 -0.65515 -0.58762 -0.57819 -0.56983 -0.56631 -0.51765 -0.50291 -0.47498 -0.45103 -0.43870 -0.43709 -0.42957 -0.41812 -0.40831 -0.40674 -0.39785 -0.39715 -0.36159 -0.35739 -0.34740 -0.33683 -0.33455 -0.32887 -0.30185 -0.28225 -0.26377 -0.25641 -0.25480 -0.25049 -0.24326 -0.23805 -0.23502 -0.22904 -0.09990 -0.07726 -0.07334 -0.06750 -0.06003 -0.05150 -0.02150 -0.01107 0.03928 0.05743 0.07425 0.08744 0.09455 0.10039 0.11025 0.11292 0.11864 0.12368 0.12743 0.13688 0.13836 0.14256 0.15769 0.18887 0.19513 0.19831 0.20261 0.22197 0.23703 0.24037 0.24539 0.25129 0.26057 0.26693 0.27941 0.28469 0.30073 0.30581 0.31419 0.31468 0.31987 0.33142 0.33276 0.34075 0.34287 0.35251 0.35915 0.36513 0.36851 0.37505 0.38123 0.38384 0.38655 0.38835 0.39888 0.41418 0.41968 0.42641 0.43615 0.44471 0.44606 0.45803 0.46274 0.46690 0.48164 0.53640 0.54496 0.56474 0.56811 0.57019 0.59213 0.59286 0.59554 0.60820 0.62652 0.63575 0.64628 0.65804 0.68735 0.68863 0.70503 0.71447 0.73581 0.77005 0.79798 0.82078 0.85110 0.86071 0.86946 0.88044 0.89054 0.90014 0.91111 0.91690 0.93334 0.94565 0.97238 1.00906 1.02513 1.02804 1.08038 1.09282 1.12832 1.13526 1.13722 1.15978 1.22295 1.23282 1.28045 1.28724 1.38236 1.44703 1.45577 1.52227 5.05923 5.11295 5.13941 7.46268 22.22673 22.27196 22.43127 22.50024 22.52537 22.52790 22.56349 22.60740 22.64010 22.64372 22.65346 22.74435 22.74507 22.80720 41.42366 41.44488 191.72468 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 C C C C C C C C C C C C C C H H H H H H H H H H 0.880858 -0.518373 -0.517229 -0.032575 -0.248693 -0.251852 -0.207911 -0.208017 -0.215199 0.302306 -0.277601 -0.366257 -0.369823 -0.209377 -0.209586 0.153036 -0.230527 0.289500 0.290240 0.242658 0.242581 0.238156 0.258173 0.254303 0.237530 0.236736 0.236943 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 S O O C C C C C C C C C C C C C C 0.880858 -0.518373 -0.517229 -0.032575 0.040807 0.038388 0.034747 0.034564 0.022957 0.302306 -0.277601 -0.108084 -0.115520 0.028153 0.027150 0.153036 0.006416 0.00000 8.53499184e-01 -2.55692687e+00 4.94885668e-01 2.74862334e+02 -4.88688768e-02 1.42008720e+02 4.15904760e+00 1.74165008e+01 1.57261795e+02 -3.5447 0.0001 0.0008 0.0009 4.1047 8.5862 11.1732 22.3951 26.6726 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 10.2467 22.3106 26.5032 48.4645 90.0598 131.2142 148.0321 154.1867 198.3719 242.3385 260.8592 294.4143 362.6479 380.5012 395.8173 399.5046 403.5065 457.5951 494.2873 514.0602 543.6204 583.3010 601.7553 617.2512 655.3577 689.6816 694.8368 761.0240 775.7195 785.3414 800.5000 850.0886 855.4005 927.0484 933.2920 934.5442 977.3973 982.5763 983.0003 986.2486 1003.9191 1005.0938 1008.1373 1025.0306 1047.9757 1076.6970 1082.7758 1173.3298 1176.3488 1176.8321 1189.8670 1229.8326 1301.9314 1315.0346 1372.4780 1383.8255 1433.7959 1437.2225 1452.2397 1477.6909 1575.8337 1576.5464 1606.3743 1606.8128 2196.4474 3134.7758 3137.5577 3143.8362 3147.6947 3155.0680 3155.6950 3164.7980 3164.8665 3174.7241 3174.9470 3.8966 6.4989 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