Gaussian 09 GINC-KIMIK2034 CBGUSER 000239605 EM64L-G09RevD.01 4-Feb-2018 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:12,17,10,11,15,16,6,7,13,14,5,8,4,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7093.inp" -scrdir="/scratch/" chk=000239605.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 000239605 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 16 17 4 8 9 29 9 5 9 18 6 7 10 19 11 20 13 14 12 21 12 22 23 15 24 16 25 17 26 17 27 28 1.828 1.7618 1.3839 0.9949 1.2046 1.4985 1.5041 1.1238 1.4051 1.4032 1.3967 1.0887 1.3971 1.0946 1.3977 1.3957 1.3988 1.0889 1.3982 1.0895 1.0885 1.3989 1.0909 1.3987 1.094 1.3992 1.0891 1.3993 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 5 5 9 4 4 6 5 5 10 5 5 11 1 1 13 2 2 3 6 6 12 7 7 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 29 5 9 18 9 18 18 6 7 7 10 19 19 11 20 20 13 14 14 3 4 4 12 21 21 12 22 22 11 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 104.1409 112.5379 106.3631 103.9984 110.779 114.8312 110.9653 109.6262 118.7574 121.4802 119.7514 119.9556 120.3828 119.6606 119.9391 120.1961 119.8624 116.5005 121.937 121.4828 119.4826 108.5194 131.9923 120.2264 119.7984 119.9752 120.2852 119.6599 120.0549 119.8423 120.06 120.0977 119.0066 120.9676 120.0257 119.0375 121.0307 119.9317 120.1438 119.8227 120.033 120.1692 119.7997 120.0303 120.1562 119.9126 119.9312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 4 4 29 29 1 1 9 9 18 18 1 1 5 5 18 18 4 4 7 7 4 4 6 6 5 5 19 19 5 5 20 20 1 1 14 14 1 1 13 13 6 6 21 21 7 7 22 22 8 8 24 24 8 8 25 25 13 13 26 26 14 14 27 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 8 8 9 9 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 9 18 13 14 3 4 6 7 6 7 6 7 2 3 2 3 2 3 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 15 24 15 24 16 25 16 25 11 23 11 23 10 23 10 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -136.165 102.2161 -15.4837 134.567 -48.6331 -0.9074 178.3275 102.9695 -75.8199 -142.596 38.6146 -17.5917 163.6189 -100.5918 78.5121 143.605 -37.2911 17.9027 -162.9935 -178.8277 0.8161 -0.0169 179.6269 178.8446 -1.7273 0.0671 179.4951 -0.0156 179.9352 -179.662 0.2888 -0.0852 179.9402 -179.5152 0.5102 176.3561 -3.7095 -0.4594 179.4749 -176.7344 3.1689 -0.0927 179.8105 -0.0021 179.9892 -179.9528 0.0385 0.0526 -179.9386 -179.9728 0.0359 0.6316 -179.6247 -179.3034 0.4403 0.4749 -179.8289 -179.4294 0.2668 -0.2581 179.7508 179.9987 0.0077 -0.303 179.6881 -179.9984 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7619 LenP2D= 24741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.39D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00678 0.00792 0.01585 0.01736 0.01913 0.01933 0.02055 0.02078 0.02089 0.02098 0.02101 0.02102 0.02102 0.02107 0.02109 0.02113 0.02115 0.02120 0.02121 0.02124 0.02153 0.02923 0.04344 0.04487 0.06829 0.09360 0.14375 0.15611 0.15937 0.15998 0.16000 0.16000 0.16000 0.16004 0.16015 0.16034 0.16054 0.16226 0.20141 0.21395 0.21768 0.22005 0.22021 0.22167 0.22585 0.23579 0.23808 0.24962 0.25616 0.28199 0.29761 0.31353 0.32031 0.34014 0.34260 0.34717 0.34871 0.34901 0.34918 0.34925 0.34948 0.34956 0.34994 0.37807 0.39157 0.41589 0.41730 0.42996 0.43496 0.44667 0.45364 0.45672 0.45912 0.45987 0.46061 0.46322 0.46897 0.48433 0.49072 0.97750 RFO step: Lambda=-1.57964631D-07. 1 2 0.00137458 0.00000099 0.00000054 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.70727 3.48650 2.66025 1.88171 2.35995 2.85510 2.86986 2.07826 2.68353 2.68365 2.66720 2.07307 2.66790 2.06683 2.67608 2.67618 2.67212 2.07047 2.67295 2.07060 2.07068 2.67203 2.06941 2.67151 2.06992 2.67275 2.07041 2.67391 2.07073 2.07021 1.76694 1.90004 1.93131 1.83180 1.80627 2.03616 1.94190 1.89955 2.06332 2.14113 2.07837 2.10626 2.08666 2.09026 2.09608 2.08748 2.09953 2.05176 2.12811 2.10242 2.12247 1.92193 2.23863 2.09420 2.09177 2.09721 2.10387 2.08661 2.09270 2.08759 2.09727 2.09833 2.08796 2.09207 2.10311 2.08424 2.09650 2.10242 2.09927 2.08596 2.09785 2.10294 2.08353 2.09660 2.08924 2.09669 2.09725 -2.14268 1.92985 -0.06094 2.30892 -0.87809 -0.03672 3.08769 1.75165 -1.36045 -2.43957 0.73152 -0.24626 2.92483 -1.64139 1.48156 2.49737 -0.66287 0.28299 -2.87724 -3.11367 0.02365 -0.00049 3.13683 3.11135 -0.04452 -0.00051 3.12681 0.00175 -3.13864 -3.13557 0.00723 0.00024 3.14037 -3.12698 0.01315 3.08781 -0.06431 -0.00907 3.12199 -3.10707 0.02632 -0.01218 3.12121 -0.00200 3.14049 3.13838 -0.00232 0.00101 -3.14147 -3.13911 0.00159 0.02034 -3.13687 -3.11066 0.01532 0.02242 -3.13543 -3.11095 0.01440 -0.01024 3.13096 -3.13611 0.00509 -0.01131 3.13068 -3.13653 0.00546 -0.00001 -0.00007 0.00001 0.00001 -0.00004 0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00000 -0.00004 0.00000 0.00003 0.00000 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00000 0.00009 -0.00001 -0.00005 -0.00005 0.00008 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00007 -0.00002 -0.00002 -0.00007 0.00009 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00008 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00021 0.00004 0.00007 -0.00008 -0.00006 0.00009 0.00013 -0.00005 -0.00010 -0.00005 -0.00002 -0.00004 -0.00002 -0.00008 0.00010 -0.00005 -0.00003 -0.00009 -0.00002 -0.00003 -0.00005 0.00000 -0.00017 -0.00001 -0.00016 -0.00002 0.00000 -0.00004 -0.00002 0.00019 0.00012 -0.00005 0.00024 -0.00001 -0.00003 -0.00009 -0.00005 -0.00012 0.00010 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00013 -0.00011 -0.00018 0.00000 0.00018 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00006 0.00000 0.00004 -0.00008 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00005 -0.00002 -0.00001 0.00003 -0.00117 -0.00126 -0.00130 0.00038 0.00031 0.00025 0.00001 -0.00027 -0.00031 -0.00001 -0.00005 -0.00017 -0.00022 0.00062 0.00036 0.00052 0.00026 0.00070 0.00044 0.00000 0.00002 0.00004 0.00006 -0.00001 -0.00003 -0.00005 -0.00008 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00005 0.00005 0.00007 0.00010 -0.00006 0.00016 0.00000 0.00001 0.00002 -0.00005 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00016 -0.00011 0.00000 0.00004 -0.00006 0.00009 -0.00007 0.00008 0.00005 0.00021 0.00001 0.00016 0.00006 -0.00010 -0.00009 -0.00024 0.00000 -0.00013 0.00006 -0.00005 0.00001 0.00009 -0.00017 -0.00011 0.00013 0.00004 0.00001 0.00000 0.00009 -0.00003 0.00005 0.00014 0.00006 0.00002 0.00001 0.00002 0.00001 0.00006 0.00004 -0.00005 0.00000 0.00003 0.00002 0.00011 0.00004 0.00000 0.00002 -0.00032 -0.00022 0.00007 -0.00011 0.00021 0.00013 -0.00013 -0.00008 0.00015 -0.00007 0.00007 -0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00029 0.00034 -0.00005 0.00010 -0.00021 0.00010 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 -0.00010 -0.00002 0.00002 0.00000 0.00000 -0.00010 0.00010 0.00008 0.00000 -0.00008 -0.00006 0.00008 -0.00003 -0.00028 -0.00045 -0.00029 0.00023 0.00028 -0.00009 -0.00009 -0.00072 -0.00035 -0.00065 -0.00028 -0.00054 -0.00017 0.00116 0.00116 0.00125 0.00125 0.00102 0.00102 0.00002 0.00008 -0.00033 -0.00027 -0.00009 -0.00017 0.00028 0.00020 0.00017 0.00011 0.00011 0.00005 -0.00008 -0.00009 0.00000 -0.00001 -0.00011 0.00019 -0.00017 0.00014 0.00001 -0.00033 0.00005 -0.00029 0.00004 -0.00006 0.00010 -0.00001 -0.00009 0.00002 -0.00008 0.00003 0.00019 0.00014 -0.00012 -0.00017 0.00004 -0.00012 0.00038 0.00022 -0.00010 -0.00012 -0.00005 -0.00007 -0.00002 0.00001 0.00014 0.00017 -0.00009 -0.00034 0.00010 0.00001 -0.00007 0.00002 -0.00008 0.00001 0.00008 -0.00006 -0.00005 -0.00002 0.00005 -0.00005 -0.00004 0.00023 0.00001 -0.00001 -0.00008 0.00000 -0.00001 0.00001 0.00004 -0.00022 -0.00001 -0.00013 0.00000 0.00011 -0.00001 -0.00002 0.00021 -0.00020 -0.00026 0.00031 -0.00012 0.00018 0.00004 -0.00018 -0.00020 0.00024 -0.00005 0.00006 -0.00001 -0.00004 -0.00001 0.00007 -0.00006 -0.00031 0.00047 -0.00016 -0.00008 -0.00021 0.00028 -0.00003 0.00001 0.00002 0.00005 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00010 0.00000 -0.00010 0.00002 -0.00007 0.00004 0.00002 -0.00012 0.00010 0.00009 0.00004 -0.00013 -0.00008 0.00007 0.00000 -0.00144 -0.00172 -0.00159 0.00061 0.00059 0.00016 -0.00008 -0.00099 -0.00066 -0.00065 -0.00033 -0.00071 -0.00038 0.00179 0.00152 0.00177 0.00150 0.00172 0.00145 0.00002 0.00010 -0.00029 -0.00021 -0.00010 -0.00020 0.00023 0.00013 0.00016 0.00012 0.00008 0.00004 -0.00005 -0.00004 0.00006 0.00006 -0.00001 0.00014 -0.00001 0.00014 0.00002 -0.00030 0.00000 -0.00032 0.00003 -0.00008 0.00007 -0.00004 -0.00009 0.00002 -0.00009 0.00002 0.00003 0.00003 -0.00012 -0.00012 -0.00002 -0.00003 0.00031 0.00030 -0.00005 0.00008 -0.00004 0.00009 0.00004 -0.00009 0.00005 -0.00008 3.70718 3.48616 2.66035 1.88173 2.35988 2.85512 2.86978 2.07827 2.68361 2.68359 2.66715 2.07305 2.66795 2.06678 2.67604 2.67642 2.67213 2.07045 2.67287 2.07059 2.07067 2.67204 2.06945 2.67129 2.06991 2.67262 2.07041 2.67401 2.07072 2.07019 1.76715 1.89983 1.93105 1.83210 1.80616 2.03634 1.94194 1.89937 2.06312 2.14138 2.07831 2.10632 2.08664 2.09022 2.09607 2.08755 2.09947 2.05144 2.12858 2.10226 2.12239 1.92172 2.23891 2.09417 2.09178 2.09724 2.10392 2.08657 2.09269 2.08758 2.09729 2.09832 2.08806 2.09207 2.10301 2.08427 2.09643 2.10246 2.09929 2.08584 2.09795 2.10303 2.08358 2.09647 2.08916 2.09677 2.09726 -2.14413 1.92813 -0.06253 2.30953 -0.87749 -0.03656 3.08760 1.75066 -1.36111 -2.44022 0.73119 -0.24697 2.92444 -1.63960 1.48308 2.49914 -0.66137 0.28472 -2.87579 -3.11365 0.02375 -0.00078 3.13663 3.11125 -0.04472 -0.00027 3.12694 0.00190 -3.13852 -3.13549 0.00727 0.00019 3.14033 -3.12692 0.01321 3.08780 -0.06417 -0.00908 3.12213 -3.10705 0.02602 -0.01218 3.12088 -0.00197 3.14041 3.13845 -0.00236 0.00093 -3.14145 -3.13920 0.00161 0.02037 -3.13684 -3.11078 0.01520 0.02240 -3.13546 -3.11064 0.01469 -0.01029 3.13105 -3.13615 0.00518 -0.01126 3.13059 -3.13647 0.00538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000023 0.005620 0.001374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.268618e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 13 13 14 14 15 15 16 16 17 4 8 9 29 9 5 9 18 6 7 10 19 11 20 13 14 12 21 12 22 23 15 24 16 25 17 26 17 27 28 1.9618 1.845 1.4077 0.9958 1.2488 1.5109 1.5187 1.0998 1.4201 1.4201 1.4114 1.097 1.4118 1.0937 1.4161 1.4162 1.414 1.0956 1.4145 1.0957 1.0958 1.414 1.0951 1.4137 1.0954 1.4144 1.0956 1.415 1.0958 1.0955 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 4 9 1 1 1 5 5 9 4 4 6 5 5 10 5 5 11 1 1 13 2 2 3 6 6 12 7 7 12 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 29 5 9 18 9 18 18 6 7 7 10 19 19 11 20 20 13 14 14 3 4 4 12 21 21 12 22 22 11 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 101.238 108.8641 110.6559 104.9541 103.4919 116.6634 111.2626 108.8365 118.2193 122.6779 119.0817 120.6796 119.5568 119.7632 120.0967 119.6039 120.2942 117.557 121.9315 120.4599 121.6086 110.1185 128.2643 119.9887 119.8497 120.1615 120.5431 119.5541 119.9027 119.61 120.1646 120.2253 119.6314 119.8667 120.4992 119.4184 120.1203 120.4596 120.2793 119.5164 120.1982 120.4894 119.3777 120.1264 119.7045 120.1317 120.1638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 8 8 8 4 4 29 29 1 1 9 9 18 18 1 1 5 5 18 18 4 4 7 7 4 4 6 6 5 5 19 19 5 5 20 20 1 1 14 14 1 1 13 13 6 6 21 21 7 7 22 22 8 8 24 24 8 8 25 25 13 13 26 26 14 14 27 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 8 8 9 9 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 9 18 13 14 3 4 6 7 6 7 6 7 2 3 2 3 2 3 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 15 24 15 24 16 25 16 25 11 23 11 23 10 23 10 23 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -122.7668 110.5722 -3.4915 132.2913 -50.3106 -2.1038 176.9113 100.3621 -77.9478 -139.7771 41.9129 -14.1097 167.5803 -94.0447 84.887 143.0886 -37.9797 16.2144 -164.8539 -178.4002 1.3552 -0.028 179.7274 178.267 -2.5508 -0.0289 179.1533 0.1002 -179.8306 -179.6547 0.4145 0.0138 179.9298 -179.1627 0.7533 176.9186 -3.6846 -0.5197 178.8771 -178.022 1.508 -0.6981 178.8319 -0.1146 179.9366 179.816 -0.1329 0.0581 -179.993 -179.8576 0.0913 1.1651 -179.7294 -178.2278 0.8777 1.2843 -179.6467 -178.244 0.8249 -0.5868 179.3908 -179.6861 0.2915 -0.6478 179.3746 -179.7098 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.21359999999987 AuxInfo=1/0/N:12,17,10,11,15,16,6,7,13,14,5,8,4,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.378703 0.000000 3.299888 2.237697 0.000000 1.827960 2.345146 2.477404 0.000000 2.670291 3.614506 3.058280 1.498528 0.000000 3.577243 4.569811 4.392107 2.499162 1.405082 0.000000 3.319911 4.304014 2.949984 2.531908 1.403174 2.428969 0.000000 1.761840 3.703136 4.525569 2.831809 3.964273 4.509989 4.921830 0.000000 2.633194 1.383930 1.204607 1.504051 2.529971 3.731784 2.989774 3.602745 0.000000 4.718950 5.834277 5.335853 3.786968 2.425911 1.396741 2.798835 5.776613 4.887734 0.000000 4.528053 5.629061 4.232984 3.808489 2.424407 2.797731 1.397147 6.102867 4.349515 2.420341 0.000000 5.113752 6.283013 5.274357 4.300645 2.802552 2.423799 2.424275 6.469418 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5.743502 5.743567 6.163306 2.350563 0.000000 3.308214 4.091082 2.287928 2.756521 2.170754 3.423315 1.094632 4.999309 2.714305 3.893434 2.161767 3.414541 5.954420 5.648315 7.287412 7.039778 7.755070 3.817231 4.327646 0.000000 5.556481 6.656802 6.356056 4.654137 3.412136 2.156015 3.887784 6.415381 5.826092 1.088950 3.407494 2.159788 6.760035 7.170977 7.799942 8.149721 8.435033 4.668536 2.476670 4.982382 0.000000 5.265906 6.333386 4.648010 4.684743 3.410050 3.887181 2.155312 6.931947 5.008379 3.408609 1.089451 2.160439 7.622536 7.762760 8.989160 9.105422 9.652584 5.550302 4.975879 2.481315 4.308674 0.000000 6.145856 7.346426 6.263029 5.389065 3.891019 3.409621 3.410233 7.499283 6.198966 2.160291 2.160079 1.088467 7.958869 8.374620 9.209420 9.564285 9.941216 5.873198 4.304475 4.311778 2.488125 2.489626 0.000000 2.820180 5.743060 6.112104 4.260045 4.819609 5.043331 5.618169 2.170895 5.337611 5.991882 6.482126 6.649775 1.090915 3.426860 2.162025 3.895587 3.413328 4.320678 4.817984 5.851361 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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|29 H 1S|2S 0.74105 1.22733 0.97804 1.00689 1.07550 0.87155 1.79296 1.80753 1.79656 0.21134 0.20914 0.21146 0.63627 0.82046 0.67447 0.34421 0.78023 0.53097 1.13231 0.85943 0.94838 0.88245 1.18486 1.05905 1.22187 0.41947 0.27248 0.45671 1.13245 0.85922 0.97472 0.82938 1.12540 1.20985 1.07906 0.34229 0.33345 0.30188 1.17423 0.81391 0.70602 0.87817 0.90688 0.86028 0.89885 0.14602 0.15151 0.28654 1.17435 0.81391 0.75319 0.35677 0.86955 0.85703 0.87942 -0.20752 0.00553 -0.06573 1.17436 0.81401 0.75339 0.53945 0.91735 0.84297 0.86752 0.14056 0.16790 0.21356 1.17435 0.81399 0.75210 0.55594 0.90152 0.86155 0.86864 0.01841 0.20832 0.19246 1.17433 0.81397 0.74793 0.58834 0.85636 0.92651 0.84372 0.03304 0.04748 0.14765 1.17460 0.81385 0.80788 0.18108 0.76689 0.91605 0.77918 0.11285 0.08382 0.10380 1.17438 0.81412 0.75581 0.50981 0.90249 0.85158 0.86848 0.00667 0.19713 0.14637 1.17438 0.81409 0.75560 0.51653 0.91513 0.83911 0.86721 0.09396 0.11030 0.15495 1.17439 0.81414 0.75625 0.52129 0.92087 0.84349 0.85517 0.14884 0.13779 0.07062 1.17437 0.81405 0.75455 0.52432 0.90674 0.89916 0.81962 0.06664 0.09831 0.23398 1.17435 0.81401 0.75413 0.51887 0.89039 0.93048 0.81287 -0.04646 0.20708 0.13900 1.17440 0.81414 0.75794 0.50107 0.89166 0.92145 0.80476 0.03083 0.15599 0.15837 1.17439 0.81411 0.75662 0.51355 0.89821 0.91051 0.80994 0.07022 0.07321 0.22175 1.17439 0.81416 0.75635 0.51168 0.91262 0.89856 0.80969 0.16737 0.01083 0.18164 0.49625 0.16539 0.51968 0.24296 0.51013 0.21018 0.51929 0.24980 0.51879 0.24924 0.51923 0.24706 0.51558 0.22720 0.51023 0.19426 0.51868 0.24631 0.51896 0.24827 0.51872 0.24764 0.47013 0.15089 1.1957 0.5666 -2.0264 2.4201 -94.0959 -97.5124 -107.9039 -4.9451 -2.8049 3.1652 5.7415 2.3250 -8.0665 -4.9451 -2.8049 3.1652 1.9878 7.1076 -32.3067 35.5453 40.3943 -16.6120 -6.1257 15.9911 -26.0237 13.8848 -4448.9202 -1181.4155 -510.4593 -165.9738 -133.4822 -197.8605 108.2622 43.9440 24.1628 -979.4595 -902.5045 -320.6942 -7.3942 56.5230 -59.5858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.21359999999987 AuxInfo=1/0/N:12,17,10,11,15,16,6,7,13,14,5,8,4,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.462477 0.000000 3.471746 2.320377 0.000000 1.961805 2.399747 2.492982 0.000000 2.867488 3.689359 3.085213 1.510854 0.000000 3.744828 4.622045 4.423756 2.515602 1.420062 0.000000 3.563850 4.438353 3.024161 2.572223 1.420128 2.448217 0.000000 1.844978 3.899021 4.835953 2.943363 4.023637 4.431924 5.082342 0.000000 2.773557 1.407744 1.248833 1.518662 2.578429 3.768602 3.100410 3.828194 0.000000 4.918313 5.917429 5.400256 3.824320 2.460494 1.411422 2.830614 5.705194 4.960482 0.000000 4.778337 5.772888 4.327130 3.857531 2.453713 2.818385 1.411792 6.220297 4.471377 2.444717 0.000000 5.351427 6.407998 5.364672 4.352449 2.842764 2.446770 2.454282 6.491165 5.248791 1.414024 1.414466 0.000000 2.797638 5.308823 6.116293 4.103447 4.889499 5.041352 5.906928 1.416119 5.159821 6.142329 6.866699 6.975319 0.000000 2.858907 3.419359 4.992728 3.324410 4.634994 5.017309 5.802660 1.416175 3.865049 6.387850 7.018285 7.274771 2.458502 0.000000 4.124849 6.135112 7.279600 5.237166 6.081568 6.066937 7.202737 2.446369 6.235996 7.161586 8.142394 8.130539 1.413975 2.833156 0.000000 4.165072 4.603364 6.367206 4.645741 5.867897 6.030204 7.108676 2.443532 5.216298 7.354872 8.258931 8.372971 2.828502 1.413701 2.446614 0.000000 4.670681 5.847357 7.390609 5.461781 6.501494 6.502475 7.728711 2.827398 6.263332 7.711168 8.766469 8.765483 2.452849 2.455719 1.414359 1.414970 0.000000 2.462703 2.397572 3.320013 1.099768 2.167325 2.605948 3.469214 2.683442 2.143437 4.013555 4.616695 4.839597 3.837340 2.740527 4.751665 3.910298 4.783381 0.000000 3.857745 4.585657 4.920982 2.702175 2.181043 1.097021 3.442358 4.063421 4.032670 2.175507 3.915397 3.439442 4.607150 4.482685 5.440340 5.315994 5.753762 2.332831 0.000000 3.550234 4.246136 2.381433 2.795058 2.178892 3.439548 1.093719 5.251995 2.843390 3.924266 2.178806 3.445479 6.179003 5.936035 7.516624 7.313482 8.012624 3.839902 4.346191 0.000000 5.737263 6.722827 6.417706 4.690410 3.450403 2.175300 3.926246 6.278043 5.888835 1.095643 3.439948 2.180991 6.564652 6.914735 7.437505 7.727138 7.974840 4.685058 2.501343 5.019883 0.000000 5.525678 6.499065 4.760137 4.741347 3.443731 3.914095 2.172502 7.097514 5.148853 3.438197 1.095713 2.178667 7.738528 7.930298 9.057977 9.212060 9.724591 5.588856 5.011109 2.504011 4.346808 0.000000 6.389106 7.480543 6.364862 5.448102 3.938521 3.440588 3.446529 7.513717 6.318118 2.181120 2.182168 1.095758 7.906727 8.328438 9.036414 9.390653 9.720373 5.912636 4.345177 4.350171 2.515123 2.512318 0.000000 2.898494 5.924564 6.355596 4.379136 4.894083 5.024749 5.740281 2.179249 5.530906 5.950744 6.562102 6.660681 1.095087 3.448047 2.184096 3.923376 3.447316 4.320944 4.751598 6.033662 6.375334 7.367076 7.520177 0.000000 3.006119 2.444735 4.286158 3.011859 4.458945 5.012631 5.568263 2.182250 3.161914 6.422037 6.861632 7.231750 3.450025 1.095357 3.928326 2.183650 3.449499 2.462189 4.570103 5.598704 7.032004 7.738428 8.313459 4.350921 0.000000 4.970571 7.208666 8.252989 6.167389 6.873481 6.750922 7.948004 3.437234 7.240546 7.720110 8.782282 8.686028 2.173976 3.928763 1.095616 3.441735 2.181663 5.717692 6.127917 8.304774 7.904343 9.679030 9.520823 2.509602 5.023911 0.000000 5.030785 4.768286 6.781943 5.261453 6.539672 6.698480 7.799990 3.434393 5.629179 8.043383 8.978406 9.092199 3.924276 2.172363 3.441311 1.095782 2.181581 4.447265 5.937844 7.978612 8.391204 9.938501 10.118137 5.019124 2.506582 4.350319 0.000000 5.765995 6.770609 8.427142 6.505950 7.527902 7.439700 8.784334 3.922907 7.283148 8.613063 9.794484 9.724895 3.445305 3.447569 2.180863 2.181756 1.095509 5.766279 6.620406 9.093192 8.789958 10.769725 10.654414 4.353098 4.354131 2.515385 2.515422 0.000000 4.208980 0.995759 2.387594 3.267506 4.462470 5.482099 5.004856 4.730333 1.969705 6.717131 6.332142 7.085889 6.146286 4.192224 6.953498 5.313811 6.606169 3.382953 5.520248 4.639750 7.558889 6.946603 8.136339 6.759772 3.157352 8.033919 5.365453 7.494811 0.000000 0.6788077 0.2593865 0.2145916 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7596 LenP2D= 24516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.02D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.86622008724 -1087.86609543049 0.000124656751 -1088.09861663104 -0.232521200549 -1087.99314989672 0.105466734326 -1088.19121760683 -0.198067710119 -1088.20104976457 -0.009832157734 -1088.20193402097 -0.000884256404 -1088.20205298267 -0.000118961699 -1088.20206040759 -0.000007424922 -1088.20205511259 0.000005294999 -1088.20205510986 0.000000002733 -1088.20205547214 -0.000000362274 -1088.20205567487 -0.000000202734 -1088.20205570048 -0.000000025609 -1088.20205570263 -0.000000002150 -1088.20205570267 -0.000000000040 -1088.20205570270 -0.000000000027 -1088.20205570271 -0.000000000010 -1088.20205570 18 1.084707823226e+03 -5.025408291514e+03 1.617163072508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.70415225e-01 2.22900191e-01 -7.97250723e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 1 1 -0.006336788 0.013673678 0.040305687 0.021104461 -0.006853651 -0.020844339 -0.040929844 -0.031043250 0.049025081 -0.010180032 -0.005258602 -0.024437262 -0.000276740 -0.004418190 -0.008111697 0.002757160 0.001240182 -0.003121051 0.000362142 -0.007960320 0.010077396 0.006797441 0.002009755 -0.002696656 0.025675588 0.015055655 -0.041519550 -0.002163318 0.007988878 -0.006988765 -0.005910698 -0.002369010 0.006739255 -0.009812925 0.004388728 0.000357592 0.002896513 0.010135924 0.003621660 0.003659901 -0.011957722 -0.007077855 0.004016821 0.008541289 0.002658780 0.003753954 -0.005060977 -0.005687819 0.011422085 0.003139770 -0.004219235 -0.003480125 -0.002397965 0.014903425 0.004216579 0.000704276 -0.003484261 -0.000002289 0.000654069 -0.001060623 -0.001208876 0.003225054 -0.003169861 -0.002847937 -0.001137049 0.002845815 -0.004553793 0.002167875 -0.000048931 -0.002857115 0.000794199 0.001178074 -0.000614398 0.001038476 0.000580151 0.001476451 0.004129372 0.000762747 0.002261092 -0.003122905 -0.002314035 0.004093509 0.001210689 -0.001477117 -0.003318817 0.001481771 0.003203394 0.049025081 0.012174378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.22084923897 -1088.22088293244 -0.000033693471 -1088.22088155847 0.000001373970 -1088.22088333288 -0.000001774413 -1088.22088337130 -0.000000038420 -1088.22088339443 -0.000000023125 -1088.22088339514 -0.000000000712 -1088.22088339525 -0.000000000115 -1088.22088339528 -0.000000000026 -1088.22088340 9 1.083636540628e+03 -4.969592457333e+03 1.589915330275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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|28 H 1S|2S|29 H 1S|2S 0.74110 1.22726 0.97904 1.00674 1.08115 0.89382 1.79260 1.80720 1.79395 0.21189 0.20955 0.21238 0.62378 0.81113 0.63242 0.42036 0.80961 0.53223 1.13237 0.85937 0.95353 0.89216 1.17442 1.04887 1.21900 0.41737 0.26517 0.46400 1.13254 0.85915 0.97826 0.85251 1.09848 1.22655 1.04956 0.33448 0.36330 0.32727 1.17435 0.81392 0.70781 0.88362 0.89449 0.84991 0.86447 0.15645 0.14039 0.24032 1.17439 0.81397 0.75380 0.38268 0.86713 0.85472 0.86370 -0.21333 -0.00026 -0.04725 1.17440 0.81403 0.75360 0.55596 0.91340 0.84103 0.85319 0.15528 0.15418 0.20437 1.17439 0.81402 0.75353 0.56663 0.89024 0.86621 0.85477 0.02981 0.20078 0.20520 1.17446 0.81402 0.74525 0.61266 0.82339 0.90256 0.83590 0.09119 0.04794 0.12542 1.17470 0.81390 0.80876 0.22226 0.75863 0.90446 0.75170 0.10424 0.08511 0.12007 1.17441 0.81415 0.75568 0.52053 0.89328 0.85540 0.85648 -0.00166 0.19135 0.16266 1.17442 0.81413 0.75595 0.52387 0.91057 0.84088 0.85216 0.11097 0.09070 0.15182 1.17443 0.81416 0.75660 0.53365 0.91289 0.84615 0.84011 0.13653 0.13663 0.08730 1.17441 0.81409 0.75544 0.53746 0.87939 0.88620 0.83993 0.08311 0.07685 0.22812 1.17439 0.81407 0.75440 0.53701 0.86053 0.92419 0.82756 0.00251 0.21186 0.10108 1.17443 0.81417 0.75784 0.51279 0.86264 0.91338 0.82418 0.06714 0.16111 0.11965 1.17443 0.81414 0.75672 0.52294 0.86704 0.89843 0.83511 0.09734 0.05532 0.20611 1.17442 0.81419 0.75642 0.52499 0.88287 0.88944 0.82959 0.17738 0.02854 0.15638 0.50717 0.16505 0.51587 0.25180 0.51069 0.21331 0.51588 0.25597 0.51567 0.25608 0.51570 0.25383 0.51340 0.23299 0.51071 0.20168 0.51532 0.25313 0.51546 0.25443 0.51540 0.25290 0.47145 0.14666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H 0.213809 -0.426282 -0.222093 -0.725752 0.550462 -0.419457 -0.355604 -0.172801 0.256174 -0.222282 -0.225470 -0.238456 -0.274996 -0.207594 -0.207330 -0.227585 -0.234208 0.327772 0.232323 0.276001 0.228158 0.228250 0.230464 0.253617 0.287614 0.231553 0.230114 0.231702 0.381894 0.00000 4.75811805e-01 3.83682240e-01 -8.46733550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2094 0.9752 -2.1522 2.6544 -94.9968 -97.5065 -107.8127 -4.5369 -3.7785 3.1900 5.1085 2.5989 -7.7074 -4.5369 -3.7785 3.1900 -9.2601 19.2440 -44.6114 36.8630 54.3341 -25.7859 -0.6574 21.8843 -30.1238 11.4529 -4426.6051 -1331.3468 -595.0994 -203.4539 -142.0773 -257.4970 143.9845 54.7172 66.8015 -1002.8220 -888.2071 -367.5596 -1.6976 70.3171 -73.3215 0 -1088.2208834 8.464E-9 3.058E-5 3.7980595,1.93219,-5.7302496,-3.3730499,-2.8092043,2.3716981 C01 [X(C14H12O2S1)] 0.4758118 0.3836822 -0.8467335 @ 0.000043221 0.000078374 -0.000020090 0.000042183 0.000027187 -0.000003754 0.000048569 -0.000018661 -0.000033325 -0.000013934 -0.000058307 -0.000020459 -0.000006183 -0.000041668 0.000047622 -0.000009510 0.000032958 -0.000005900 0.000012635 0.000003668 -0.000002658 -0.000083644 -0.000045053 0.000048113 -0.000056451 0.000038397 0.000009973 0.000018232 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AuxInfo=1/0/N:12,17,10,11,15,16,6,7,13,14,5,8,4,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000239605 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.21359999999987 0 1 AuxInfo=1/0/N:12,17,10,11,15,16,6,7,13,14,5,8,4,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7754.inp" -scrdir="/scratch/" chk=000239605-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 000239605 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000055 0.088275 0.029500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.874173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.8197147596 202 468 202 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.21359999999987 AuxInfo=1/0/N:12,17,10,11,15,16,6,7,13,14,5,8,4,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.462477 0.000000 3.471745 2.320377 0.000000 1.961804 2.399748 2.492982 0.000000 2.867487 3.689359 3.085213 1.510853 0.000000 3.744828 4.622045 4.423756 2.515602 1.420063 0.000000 3.563849 4.438354 3.024162 2.572223 1.420128 2.448218 0.000000 1.844978 3.899021 4.835952 2.943363 4.023636 4.431925 5.082342 0.000000 2.773556 1.407744 1.248833 1.518663 2.578429 3.768602 3.100410 3.828194 0.000000 4.918313 5.917429 5.400256 3.824320 2.460495 1.411422 2.830614 5.705194 4.960482 0.000000 4.778337 5.772889 4.327130 3.857532 2.453713 2.818385 1.411792 6.220297 4.471378 2.444717 0.000000 5.351427 6.407999 5.364672 4.352448 2.842765 2.446770 2.454282 6.491165 5.248791 1.414024 1.414466 0.000000 2.797638 5.308823 6.116293 4.103447 4.889499 5.041353 5.906927 1.416119 5.159821 6.142329 6.866699 6.975319 0.000000 2.858907 3.419359 4.992728 3.324410 4.634994 5.017309 5.802660 1.416175 3.865048 6.387850 7.018285 7.274771 2.458502 0.000000 4.124850 6.135113 7.279600 5.237166 6.081569 6.066937 7.202737 2.446369 6.235996 7.161586 8.142394 8.130539 1.413976 2.833157 0.000000 4.165072 4.603365 6.367206 4.645741 5.867897 6.030204 7.108676 2.443532 5.216298 7.354872 8.258932 8.372971 2.828502 1.413701 2.446613 0.000000 4.670681 5.847357 7.390609 5.461781 6.501494 6.502476 7.728712 2.827398 6.263331 7.711168 8.766470 8.765483 2.452849 2.455719 1.414358 1.414970 0.000000 2.462702 2.397572 3.320013 1.099768 2.167325 2.605949 3.469214 2.683442 2.143436 4.013556 4.616695 4.839597 3.837340 2.740526 4.751664 3.910298 4.783381 0.000000 3.857745 4.585657 4.920982 2.702175 2.181044 1.097021 3.442358 4.063420 4.032670 2.175507 3.915398 3.439442 4.607150 4.482685 5.440340 5.315994 5.753762 2.332831 0.000000 3.550233 4.246136 2.381433 2.795058 2.178893 3.439548 1.093720 5.251994 2.843391 3.924266 2.178807 3.445479 6.179003 5.936035 7.516624 7.313482 8.012624 3.839902 4.346191 0.000000 5.737263 6.722828 6.417706 4.690410 3.450404 2.175301 3.926246 6.278044 5.888835 1.095644 3.439949 2.180991 6.564652 6.914735 7.437506 7.727138 7.974840 4.685059 2.501343 5.019884 0.000000 5.525677 6.499065 4.760137 4.741347 3.443731 3.914095 2.172502 7.097514 5.148853 3.438197 1.095713 2.178667 7.738528 7.930298 9.057977 9.212060 9.724591 5.588856 5.011109 2.504011 4.346809 0.000000 6.389105 7.480543 6.364862 5.448102 3.938521 3.440587 3.446529 7.513716 6.318118 2.181120 2.182167 1.095758 7.906726 8.328438 9.036414 9.390653 9.720373 5.912636 4.345177 4.350171 2.515123 2.512319 0.000000 2.898494 5.924564 6.355596 4.379135 4.894083 5.024749 5.740280 2.179249 5.530905 5.950744 6.562101 6.660681 1.095087 3.448047 2.184097 3.923376 3.447316 4.320944 4.751598 6.033661 6.375334 7.367075 7.520176 0.000000 3.006119 2.444735 4.286158 3.011860 4.458945 5.012632 5.568263 2.182249 3.161914 6.422037 6.861633 7.231751 3.450024 1.095356 3.928325 2.183649 3.449498 2.462189 4.570103 5.598704 7.032004 7.738428 8.313459 4.350920 0.000000 4.970571 7.208666 8.252989 6.167388 6.873481 6.750922 7.948004 3.437234 7.240545 7.720110 8.782282 8.686028 2.173976 3.928763 1.095616 3.441734 2.181663 5.717692 6.127917 8.304774 7.904343 9.679030 9.520823 2.509602 5.023911 0.000000 5.030785 4.768286 6.781943 5.261454 6.539672 6.698480 7.799991 3.434393 5.629179 8.043383 8.978407 9.092199 3.924277 2.172364 3.441311 1.095783 2.181581 4.447265 5.937844 7.978612 8.391204 9.938501 10.118137 5.019125 2.506582 4.350319 0.000000 5.765994 6.770608 8.427141 6.505950 7.527901 7.439700 8.784333 3.922907 7.283147 8.613063 9.794484 9.724895 3.445305 3.447569 2.180862 2.181756 1.095509 5.766278 6.620406 9.093192 8.789959 10.769725 10.654413 4.353098 4.354130 2.515385 2.515422 0.000000 4.208980 0.995759 2.387594 3.267507 4.462470 5.482099 5.004856 4.730333 1.969705 6.717131 6.332143 7.085889 6.146287 4.192225 6.953498 5.313812 6.606170 3.382953 5.520248 4.639751 7.558889 6.946603 8.136339 6.759772 3.157354 8.033920 5.365454 7.494811 0.000000 C14H12O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.21359999999987 AuxInfo=1/0/N:12,17,10,11,15,16,6,7,13,14,5,8,4,9,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,16.1/rA:29SOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s1;s4;s5;s5;s1;s2s3s4;s6;s7;s10s11;s8;s8;s13;s14;s15s16;s4;s6;s7;s10;s11;s12;s13;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6788077 0.2593865 0.2145915 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43170 LenC2= 7596 LenP2D= 24516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.02D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.89437596865 -1087.83737968351 0.056996285134 -1088.09588023527 -0.258500551760 -1087.91911545024 0.176764785027 -1088.18759944696 -0.268483996716 -1088.21881251115 -0.031213064190 -1088.22049296725 -0.001680456095 -1088.22067651098 -0.000183543739 -1088.22069972150 -0.000023210514 -1088.22070168901 -0.000001967515 -1088.22087350311 -0.000171814094 -1088.22087376918 -0.000000266073 -1088.22087370027 0.000000068911 -1088.22087395403 -0.000000253764 -1088.22087397563 -0.000000021598 -1088.22087397663 -0.000000000998 -1088.22087397671 -0.000000000081 -1088.22087397671 -0.000000000003 -1088.22087398 18 1.083636663538e+03 -4.969592780522e+03 1.589915528248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388108. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 4.90D+02 9.75D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 9.60D+01 2.21D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 4.43D-01 6.10D-02. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 1.58D-04 1.04D-03. 70 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 5.08D-08 1.76D-05. 13 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 4.23D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 1.01D-15 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 434 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.984 4.393 161.026 24.415 -0.243 122.542 425.276 21.528 308.129 75.496 2.249 259.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1738.200S Sun Feb 4 15:52:25 2018 -88.09619 -18.82166 -18.77779 -10.05127 -9.96284 -9.94420 -9.92769 -9.91704 -9.91629 -9.91601 -9.91439 -9.91401 -9.91251 -9.91102 -9.91069 -9.90893 -9.90588 -7.69663 -5.72022 -5.71536 -5.70543 -1.02694 -0.94743 -0.79317 -0.78529 -0.74556 -0.70294 -0.68408 -0.67830 -0.66445 -0.62611 -0.57371 -0.55531 -0.55220 -0.53642 -0.51937 -0.47110 -0.46546 -0.45672 -0.42906 -0.42274 -0.41372 -0.40879 -0.40169 -0.39454 -0.38351 -0.37982 -0.37396 -0.36699 -0.35400 -0.33869 -0.33295 -0.31675 -0.31338 -0.30812 -0.30437 -0.28952 -0.28649 -0.25258 -0.24227 -0.23514 -0.22930 -0.22796 -0.19594 -0.08809 -0.04951 -0.04731 -0.04185 -0.03814 0.00924 0.01793 0.03839 0.08782 0.09314 0.09748 0.10818 0.12025 0.12109 0.12724 0.12981 0.13437 0.13793 0.15010 0.15143 0.16119 0.17162 0.18772 0.19758 0.20711 0.21355 0.21801 0.23231 0.24533 0.24951 0.26570 0.27021 0.27625 0.28070 0.28414 0.29596 0.30710 0.31672 0.32119 0.32834 0.33812 0.34603 0.34735 0.35339 0.35473 0.35633 0.36449 0.37065 0.37211 0.38951 0.39734 0.40092 0.40417 0.40623 0.41465 0.41629 0.42553 0.42905 0.43157 0.43852 0.44794 0.45376 0.46533 0.47395 0.48858 0.49117 0.49786 0.53176 0.54865 0.57355 0.58420 0.59565 0.60638 0.61177 0.61986 0.62434 0.63564 0.64889 0.65881 0.66671 0.68151 0.68936 0.71088 0.73812 0.74438 0.76516 0.77667 0.79950 0.80983 0.86672 0.87604 0.90015 0.90763 0.91760 0.92494 0.95823 0.97952 0.99960 1.00207 1.02472 1.02711 1.04315 1.04829 1.10722 1.11619 1.15165 1.18047 1.19246 1.23802 1.26138 1.30547 1.31884 1.36991 1.47453 1.49000 1.58802 1.68594 5.14552 5.17807 5.26302 7.48509 22.27897 22.29705 22.43357 22.52792 22.53597 22.54262 22.55157 22.61830 22.62977 22.65808 22.67355 22.68422 22.76616 22.77322 41.44344 41.51987 191.73560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H 0.213949 -0.426239 -0.222059 -0.725774 0.550463 -0.419518 -0.355663 -0.172920 0.256142 -0.222323 -0.225539 -0.238436 -0.274988 -0.207511 -0.207312 -0.227516 -0.234280 0.327778 0.232372 0.276027 0.228185 0.228299 0.230452 0.253617 0.287546 0.231534 0.230087 0.231732 0.381894 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 0.213949 -0.044345 -0.222059 -0.397996 0.550463 -0.187146 -0.079636 -0.172920 0.256142 0.005862 0.002760 -0.007984 -0.021371 0.080035 0.024223 0.002571 -0.002547 0.00000 -5.50799508e-01 -4.02172033e-01 -7.90630512e-01 2.46984393e+02 4.39265729e+00 1.61026281e+02 2.44147131e+01 -2.42508867e-01 1.22541503e+02 -11.7597 -0.5690 -0.0024 -0.0008 0.0010 8.4658 22.4089 32.5251 43.1515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5704 32.3055 42.9151 58.1632 75.2825 97.4303 144.7566 164.9681 200.9315 240.7305 279.1264 313.1974 342.2631 395.7226 401.6938 407.4016 475.2051 488.9129 532.8422 574.2471 609.5266 614.8597 633.8717 662.4844 675.0951 696.6553 701.2659 722.4477 751.1088 785.8367 826.0801 851.5718 853.9893 896.1405 923.6150 933.1523 979.1001 979.6927 984.1216 989.9561 996.0839 999.3002 1016.1170 1028.4972 1039.8154 1069.2687 1076.5975 1086.6988 1171.3132 1172.1907 1173.6318 1190.5185 1194.8040 1200.6018 1245.0806 1310.0066 1320.8791 1355.5402 1372.6676 1387.2880 1425.5171 1444.5967 1461.4428 1483.6579 1583.2259 1587.1210 1591.2288 1611.6831 1663.9520 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