Gaussian 09 GINC-KIMIK2020 CBGUSER 000279816 EM64L-G09RevD.01 22-Mar-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:14,15,16,17,10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21983.inp" -scrdir="/scratch/" chk=000279816.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 000279816 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 R31 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 6 18 19 7 20 21 8 10 9 11 9 12 13 14 22 15 23 16 24 17 25 16 26 17 27 28 29 1.4493 1.4493 1.7738 1.7738 1.4905 1.115 1.1128 1.4905 1.115 1.1128 1.4128 1.4031 1.4128 1.4031 1.4782 1.403 1.403 1.3966 1.0903 1.3966 1.0903 1.3963 1.0901 1.3963 1.0901 1.3982 1.0896 1.3982 1.0896 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 18 1 1 1 7 7 20 4 4 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 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 3 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 8 10 10 9 11 11 9 12 12 8 13 13 14 22 22 15 23 23 16 24 24 17 25 25 16 26 26 17 27 27 14 28 28 15 29 29 118.6151 107.1694 108.6428 108.6427 107.1693 105.9304 111.7484 110.7613 109.9232 110.3014 111.0969 102.6595 111.748 110.7615 109.9235 110.3015 111.0971 102.6593 120.4058 120.1212 119.4714 120.4056 120.1214 119.4714 120.7129 119.6152 119.6704 120.7128 119.6152 119.6705 120.3941 119.9035 119.6994 120.3941 119.9034 119.6994 120.4349 119.5797 119.9839 120.4348 119.5798 119.9838 120.1404 119.8076 120.0518 120.1404 119.8076 120.0518 119.9422 119.9877 120.0698 119.9422 119.9876 120.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 18 18 19 19 1 1 20 20 21 21 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 22 14 22 8 13 8 13 15 23 15 23 7 13 7 13 16 24 16 24 17 25 17 25 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 29 159.0288 35.6125 -77.1368 -71.6807 164.903 52.1537 43.1717 -80.2446 167.0061 -71.6789 164.9048 52.1556 159.0305 35.6143 -77.135 43.1735 -80.2428 167.008 -74.2933 106.171 49.3828 -130.1529 162.5356 -17.0001 -74.2939 106.1701 49.3822 -130.1539 162.5349 -17.0012 1.4006 -179.0531 -179.0607 0.4856 179.1821 -1.4506 -0.3579 179.0094 1.4003 -179.0534 -179.0607 0.4857 179.1825 -1.4505 -0.3579 179.0091 55.7889 -123.7572 -123.7571 56.6968 -0.2458 -179.793 179.3053 -0.242 -0.2459 -179.7927 179.3052 -0.2416 -0.0141 179.8458 -179.3827 0.4772 -0.0141 179.8458 -179.3824 0.4775 -0.127 -179.8984 179.4184 -0.353 -0.1269 -179.8983 179.4181 -0.3533 0.2585 -179.9703 -179.601 0.1702 0.2585 -179.9703 -179.601 0.1702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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= 7905 LenP2D= 26434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.49D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00889 0.01306 0.01454 0.01489 0.01744 0.01778 0.01912 0.02080 0.02083 0.02088 0.02094 0.02095 0.02095 0.02120 0.02121 0.02122 0.02128 0.02128 0.02129 0.02205 0.03803 0.04861 0.05986 0.06388 0.07257 0.07892 0.08081 0.08900 0.09172 0.09752 0.10912 0.12465 0.14137 0.15989 0.15994 0.15996 0.15997 0.15999 0.16000 0.16018 0.16048 0.16832 0.20935 0.21999 0.22005 0.22450 0.22891 0.23413 0.24088 0.24713 0.24852 0.27241 0.32010 0.32079 0.32142 0.32197 0.32310 0.33105 0.34294 0.34782 0.34794 0.34800 0.34833 0.34857 0.34867 0.34943 0.34964 0.39523 0.39906 0.41480 0.41553 0.44046 0.44628 0.45410 0.45516 0.45727 0.45945 0.46075 0.46128 0.54064 0.96269 RFO step: Lambda=-7.48117303D-06. 1 2 3 0.00197621 0.00000181 0.00000000 0.00000272 0.00000252 0.00000252 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.09339 3.09339 3.79234 3.79234 2.80900 2.07781 2.07827 2.80900 2.07781 2.07827 2.71306 2.68619 2.71306 2.68619 2.82133 2.68137 2.68137 2.66190 2.07066 2.66190 2.07066 2.66612 2.07055 2.66612 2.07055 2.67450 2.06922 2.67450 2.06922 2.06982 2.06982 2.09920 1.89470 1.90886 1.90886 1.89470 1.71945 1.93716 1.74658 1.76696 2.02088 2.00404 1.95247 1.93716 1.74658 1.76696 2.02088 2.00404 1.95247 2.11496 2.08504 2.08248 2.11496 2.08504 2.08248 2.11652 2.07382 2.09284 2.11652 2.07382 2.09284 2.11205 2.07575 2.09532 2.11205 2.07575 2.09532 2.11435 2.07514 2.09309 2.11435 2.07514 2.09309 2.08867 2.09590 2.09861 2.08867 2.09590 2.09861 2.09332 2.09305 2.09666 2.09332 2.09305 2.09666 2.75283 0.60993 -1.39541 -1.20941 2.93087 0.92553 0.76612 -1.37679 2.90106 -1.20942 2.93087 0.92553 2.75283 0.60992 -1.39542 0.76611 -1.37679 2.90105 -1.38101 1.80117 0.59412 -2.50688 2.91167 -0.18933 -1.38101 1.80117 0.59412 -2.50688 2.91167 -0.18933 0.10721 -3.03663 -3.07491 0.06443 3.05840 -0.07121 -0.04336 3.11022 0.10722 -3.03663 -3.07491 0.06443 3.05840 -0.07121 -0.04336 3.11022 0.95307 -2.18625 -2.18625 0.95762 -0.04196 3.13726 3.09742 -0.00655 -0.04196 3.13726 3.09741 -0.00655 -0.00184 -3.13987 3.12763 -0.01040 -0.00184 -3.13987 3.12763 -0.01040 -0.00304 -3.12563 3.10055 -0.02205 -0.00304 -3.12563 3.10055 -0.02205 0.02536 -3.13527 -3.11980 0.00275 0.02536 -3.13527 -3.11981 0.00275 -0.00136 -0.00136 0.00043 0.00043 -0.00005 -0.00001 0.00003 -0.00005 -0.00001 0.00003 0.00002 -0.00007 0.00002 -0.00007 0.00003 0.00003 0.00003 0.00008 0.00003 0.00008 0.00003 0.00007 0.00002 0.00007 0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00002 -0.00006 0.00008 0.00002 0.00002 0.00008 -0.00015 0.00016 -0.00012 -0.00001 0.00000 -0.00006 0.00005 0.00016 -0.00012 -0.00001 0.00000 -0.00006 0.00005 -0.00005 -0.00003 0.00009 -0.00005 -0.00003 0.00009 0.00012 -0.00005 -0.00007 0.00012 -0.00005 -0.00007 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00009 0.00007 0.00004 0.00002 0.00004 0.00002 0.00009 0.00007 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00319 -0.00319 0.00647 0.00647 -0.00019 0.00006 0.00005 -0.00019 0.00006 0.00005 0.00055 -0.00003 0.00055 -0.00003 0.00062 -0.00007 -0.00007 0.00040 -0.00001 0.00040 -0.00001 0.00021 0.00015 0.00021 0.00015 -0.00001 0.00011 -0.00001 0.00011 0.00008 0.00008 -0.00061 0.00095 0.00043 0.00043 0.00095 -0.00254 0.00109 -0.00185 -0.00147 0.00077 0.00050 0.00034 0.00109 -0.00185 -0.00147 0.00077 0.00050 0.00034 0.00002 0.00002 -0.00006 0.00002 0.00002 -0.00006 0.00014 -0.00004 -0.00009 0.00014 -0.00004 -0.00009 0.00004 -0.00021 0.00017 0.00004 -0.00021 0.00017 0.00017 -0.00013 -0.00003 0.00017 -0.00013 -0.00003 0.00003 0.00018 -0.00021 0.00003 0.00018 -0.00021 -0.00007 0.00012 -0.00006 -0.00007 0.00012 -0.00005 -0.00007 -0.00042 0.00020 0.00021 -0.00014 0.00048 0.00025 -0.00009 0.00052 0.00021 -0.00014 0.00048 -0.00008 -0.00043 0.00019 0.00025 -0.00010 0.00052 0.00003 0.00041 -0.00110 -0.00073 0.00084 0.00121 0.00003 0.00041 -0.00110 -0.00072 0.00084 0.00121 -0.00096 -0.00099 -0.00133 -0.00136 0.00046 0.00067 0.00083 0.00104 -0.00096 -0.00099 -0.00133 -0.00136 0.00046 0.00067 0.00083 0.00104 0.00151 0.00154 0.00154 0.00158 0.00093 0.00067 0.00090 0.00064 0.00093 0.00067 0.00090 0.00064 0.00017 -0.00043 -0.00005 -0.00065 0.00017 -0.00043 -0.00005 -0.00065 0.00006 0.00055 0.00032 0.00081 0.00006 0.00055 0.00032 0.00081 -0.00062 -0.00111 -0.00001 -0.00050 -0.00062 -0.00111 -0.00001 -0.00050 -0.00071 -0.00071 0.00089 0.00089 -0.00071 -0.00015 0.00000 -0.00071 -0.00015 0.00000 -0.00023 0.00005 -0.00023 0.00005 -0.00045 0.00004 0.00004 -0.00025 0.00010 -0.00025 0.00010 0.00005 -0.00007 0.00005 -0.00007 0.00011 -0.00005 0.00011 -0.00006 -0.00002 -0.00002 -0.00034 -0.00028 0.00005 0.00005 -0.00028 0.00108 -0.00040 -0.00028 0.00012 0.00007 -0.00003 0.00043 -0.00040 -0.00028 0.00012 0.00007 -0.00003 0.00043 -0.00004 -0.00014 0.00020 -0.00004 -0.00014 0.00020 0.00056 -0.00013 -0.00042 0.00055 -0.00013 -0.00042 -0.00006 0.00023 -0.00018 -0.00006 0.00023 -0.00018 -0.00011 0.00005 0.00005 -0.00011 0.00005 0.00005 -0.00011 -0.00022 0.00033 -0.00011 -0.00022 0.00033 0.00014 -0.00020 0.00008 0.00014 -0.00020 0.00008 0.00011 0.00036 -0.00005 -0.00052 -0.00027 -0.00068 -0.00033 -0.00008 -0.00049 -0.00052 -0.00027 -0.00068 0.00011 0.00036 -0.00005 -0.00033 -0.00008 -0.00049 0.00123 0.00089 0.00064 0.00031 0.00136 0.00103 0.00122 0.00089 0.00064 0.00031 0.00136 0.00102 -0.00017 0.00135 0.00015 0.00167 -0.00073 -0.00023 -0.00105 -0.00056 -0.00017 0.00135 0.00015 0.00167 -0.00073 -0.00023 -0.00105 -0.00056 0.00079 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0.00002 0.00003 -0.00006 0.00014 -0.00031 -0.00041 -0.00020 -0.00007 -0.00017 0.00003 -0.00031 -0.00041 -0.00021 0.00003 -0.00006 0.00014 -0.00008 -0.00017 0.00003 0.00125 0.00130 -0.00045 -0.00041 0.00219 0.00223 0.00125 0.00130 -0.00045 -0.00041 0.00219 0.00223 -0.00113 0.00036 -0.00117 0.00031 -0.00027 0.00044 -0.00023 0.00048 -0.00113 0.00036 -0.00117 0.00031 -0.00027 0.00044 -0.00023 0.00048 0.00230 0.00080 0.00080 -0.00070 -0.00050 -0.00032 0.00096 0.00114 -0.00051 -0.00032 0.00096 0.00114 0.00032 0.00086 -0.00040 0.00014 0.00032 0.00086 -0.00040 0.00014 0.00061 0.00059 0.00042 0.00040 0.00061 0.00059 0.00042 0.00040 -0.00050 -0.00048 -0.00105 -0.00103 -0.00050 -0.00048 -0.00105 -0.00103 3.08948 3.08948 3.79970 3.79970 2.80810 2.07772 2.07832 2.80810 2.07772 2.07832 2.71337 2.68621 2.71337 2.68621 2.82150 2.68134 2.68134 2.66206 2.07075 2.66206 2.07075 2.66638 2.07062 2.66638 2.07062 2.67460 2.06927 2.67460 2.06927 2.06987 2.06987 2.09825 1.89537 1.90935 1.90935 1.89536 1.71798 1.93786 1.74444 1.76562 2.02173 2.00451 1.95325 1.93786 1.74444 1.76561 2.02173 2.00451 1.95325 2.11494 2.08492 2.08262 2.11494 2.08492 2.08262 2.11722 2.07365 2.09232 2.11722 2.07365 2.09232 2.11204 2.07576 2.09531 2.11204 2.07576 2.09531 2.11441 2.07506 2.09310 2.11441 2.07506 2.09310 2.08859 2.09586 2.09873 2.08859 2.09586 2.09873 2.09338 2.09297 2.09668 2.09338 2.09297 2.09668 2.75287 0.60987 -1.39527 -1.20972 2.93047 0.92533 0.76604 -1.37695 2.90109 -1.20973 2.93046 0.92532 2.75286 0.60986 -1.39528 0.76603 -1.37696 2.90109 -1.37976 1.80247 0.59366 -2.50729 2.91386 -0.18710 -1.37976 1.80247 0.59367 -2.50729 2.91386 -0.18709 0.10609 -3.03627 -3.07609 0.06474 3.05813 -0.07077 -0.04359 3.11070 0.10609 -3.03627 -3.07609 0.06474 3.05813 -0.07077 -0.04359 3.11070 0.95537 -2.18545 -2.18545 0.95692 -0.04246 3.13694 3.09838 -0.00541 -0.04246 3.13694 3.09838 -0.00541 -0.00153 -3.13901 3.12723 -0.01025 -0.00153 -3.13901 3.12723 -0.01025 -0.00243 -3.12504 3.10097 -0.02164 -0.00243 -3.12504 3.10097 -0.02164 0.02486 -3.13575 -3.12085 0.00172 0.02486 -3.13575 -3.12085 0.00172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001363 0.000162 0.006912 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.132690e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 6 18 19 7 20 21 8 10 9 11 9 12 13 14 22 15 23 16 24 17 25 16 26 17 27 28 29 1.637 1.637 2.0068 2.0068 1.4865 1.0995 1.0998 1.4865 1.0995 1.0998 1.4357 1.4215 1.4357 1.4215 1.493 1.4189 1.4189 1.4086 1.0957 1.4086 1.0957 1.4109 1.0957 1.4109 1.0957 1.4153 1.095 1.4153 1.095 1.0953 1.0953 -DE/DX = -0.0014|-DE/DX = -0.0014|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 4 1 1 1 6 6 18 1 1 1 7 7 20 4 4 8 5 5 9 6 6 9 7 7 8 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 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 3 4 5 4 5 5 6 18 19 18 19 19 7 20 21 20 21 21 8 10 10 9 11 11 9 12 12 8 13 13 14 22 22 15 23 23 16 24 24 17 25 25 16 26 26 17 27 27 14 28 28 15 29 29 120.2756 108.5581 109.3696 109.3696 108.5581 98.517 110.991 100.0716 101.2395 115.7879 114.8229 111.8682 110.9912 100.0716 101.2395 115.7878 114.8228 111.8682 121.1781 119.4641 119.3175 121.1781 119.4641 119.3175 121.2677 118.8212 119.9109 121.2678 118.8212 119.9109 121.0117 118.9315 120.0532 121.0117 118.9315 120.0532 121.1433 118.8965 119.9251 121.1433 118.8965 119.9251 119.6719 120.0861 120.2416 119.6719 120.0861 120.2416 119.9381 119.923 120.1298 119.9381 119.923 120.1298 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 18 18 19 19 1 1 20 20 21 21 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 7 7 8 8 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 10 8 10 8 10 9 11 9 11 9 11 9 12 9 12 14 22 14 22 8 13 8 13 15 23 15 23 7 13 7 13 16 24 16 24 17 25 17 25 16 26 16 26 17 27 17 27 14 28 14 28 15 29 15 29 12 28 12 28 13 29 13 157.7257 34.9464 -79.9511 -69.294 167.9267 53.0292 43.8953 -78.884 166.2185 -69.2944 167.9262 53.0288 157.7253 34.9459 -79.9515 43.8949 -78.8844 166.2181 -79.1263 103.1995 34.0403 -143.6339 166.8264 -10.8477 -79.1262 103.1997 34.0405 -143.6336 166.8265 -10.8477 6.1429 -173.9861 -176.1796 3.6914 175.2332 -4.0799 -2.4846 178.2023 6.143 -173.9861 -176.1795 3.6914 175.2332 -4.0799 -2.4846 178.2023 54.6068 -125.2627 -125.2628 54.8678 -2.4039 179.7518 177.4688 -0.3755 -2.4039 179.7518 177.4687 -0.3755 -0.1056 -179.9012 179.1999 -0.5957 -0.1057 -179.9012 179.1998 -0.5957 -0.1741 -179.0856 177.6483 -1.2632 -0.1741 -179.0856 177.6482 -1.2633 1.4532 -179.6376 -178.7516 0.1576 1.4532 -179.6376 -178.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,15,16,17,10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449264 0.000000 1.449266 2.492501 0.000000 1.773781 2.600842 2.624917 0.000000 1.773781 2.624916 2.600842 2.831912 0.000000 2.706876 3.872699 3.222996 1.490512 3.048619 0.000000 2.706871 3.222972 3.872703 3.048627 1.490514 3.134643 0.000000 3.362700 4.451270 4.087704 2.519758 2.922358 1.412794 2.512849 0.000000 3.362697 4.087677 4.451285 2.922361 2.519760 2.512849 1.412797 1.478225 0.000000 3.665243 4.911115 3.678546 2.507828 4.167207 1.403075 4.462863 2.432099 3.792131 0.000000 3.665231 3.678511 4.911107 4.167215 2.507832 4.462862 1.403074 3.792130 2.432099 5.826175 0.000000 4.619708 5.802633 5.108334 3.802387 3.989277 2.433808 3.603312 1.402995 2.491342 2.796433 4.795563 0.000000 4.619700 5.108296 5.802643 3.989280 3.802389 3.603312 2.433810 2.491342 1.402994 4.795564 2.796433 3.092113 0.000000 4.840128 6.156907 4.785566 3.792855 4.967158 2.429427 5.148192 2.804902 4.282986 1.396640 6.514538 2.419425 5.126266 0.000000 4.840113 4.785521 6.156901 4.967165 3.792859 5.148191 2.429427 4.282986 2.804902 6.514539 1.396641 5.126265 2.419426 7.087785 0.000000 5.234721 6.535028 5.404479 4.299011 4.896069 2.808587 4.801705 2.429576 3.777405 2.422117 6.081726 1.396322 4.423473 1.398204 6.494080 0.000000 5.234707 5.404432 6.535029 4.896073 4.299014 4.801705 2.808587 3.777406 2.429575 6.081728 2.422117 4.423474 1.396323 6.494081 1.398203 5.785512 0.000000 2.406571 2.720398 3.558965 1.114977 3.232216 2.148956 2.973531 2.764019 2.750623 3.296521 3.834783 4.102231 3.497679 4.475003 4.395987 4.797356 4.256002 0.000000 2.393680 3.004537 2.839381 1.112756 3.801281 2.157279 4.146819 3.430388 3.996190 2.622155 5.210968 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0.20525 1.17439 0.81411 0.75584 0.52388 0.92785 0.90017 0.79337 0.01198 0.13281 0.20525 0.49384 0.20917 0.49773 0.18031 0.49384 0.20917 0.49773 0.18031 0.51728 0.23244 0.51728 0.23244 0.51796 0.22087 0.51796 0.22087 0.51785 0.24322 0.51785 0.24322 0.51834 0.24292 0.51834 0.24292 0.0004 6.0674 0.0000 6.0674 -93.8878 -123.1406 -104.4788 -0.0016 -5.6384 0.0002 13.2813 -15.9715 2.6903 -0.0016 -5.6384 0.0002 0.0059 166.6746 0.0055 0.0038 43.8493 0.0053 0.0003 13.2143 -0.0020 35.1332 -2279.4272 -2351.5032 -393.2398 -0.0062 -2.5061 0.0010 0.0026 -7.5679 0.0004 -787.9891 -533.2334 -411.5696 -0.0022 -17.6447 0.0044 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:14,15,16,17,10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636951 0.000000 1.636951 2.839210 0.000000 2.006822 2.966142 2.980940 0.000000 2.006822 2.980940 2.966141 3.040985 0.000000 2.893800 4.205408 3.506477 1.486457 3.152969 0.000000 2.893802 3.506484 4.205407 3.152967 1.486457 3.188687 0.000000 3.584027 4.798017 4.411044 2.545661 2.983271 1.435689 2.552503 0.000000 3.584028 4.411053 4.798013 2.983270 2.545661 2.552503 1.435689 1.492982 0.000000 3.812814 5.233204 3.864433 2.511724 4.260151 1.421469 4.520738 2.465829 3.843091 0.000000 3.812819 3.864444 5.233207 4.260149 2.511724 4.520737 1.421469 3.843091 2.465829 5.894701 0.000000 4.854693 6.171167 5.422130 3.828211 4.056080 2.457366 3.665864 1.418921 2.520923 2.816877 4.878407 0.000000 4.854696 5.422141 6.171165 4.056079 3.828211 3.665863 2.457367 2.520922 1.418921 4.878406 2.816877 3.121111 0.000000 5.017967 6.506314 4.979369 3.812029 5.054981 2.463333 5.219361 2.851037 4.343112 1.408619 6.602940 2.446745 5.212740 0.000000 5.017971 4.979382 6.506316 5.054978 3.812029 5.219359 2.463334 4.343111 2.851037 6.602939 1.408619 5.212741 2.446745 7.193948 0.000000 5.454703 6.908890 5.668412 4.325232 4.975515 2.841616 4.872995 2.464652 3.824258 2.441524 6.173834 1.410851 4.479879 1.415287 6.594494 0.000000 5.454707 5.668426 6.908890 4.975513 4.325232 4.872994 2.841616 3.824258 2.464652 6.173832 2.441524 4.479879 1.410851 6.594493 1.415287 5.863299 0.000000 2.451133 2.867915 3.787507 1.099527 3.242549 2.200130 2.920920 2.794117 2.749125 3.403230 3.754050 4.156701 3.546104 4.592880 4.356809 4.890741 4.276305 0.000000 2.469249 3.241457 3.030670 1.099773 3.950101 2.188984 4.220774 3.483736 4.068368 2.666446 5.273854 4.631322 5.081392 4.063658 6.071370 4.867500 5.995086 1.821887 0.000000 2.451133 3.787506 2.867911 3.242554 1.099527 2.920926 2.200130 2.749127 2.794117 3.754057 3.403229 3.546106 4.156701 4.356815 4.592879 4.276309 4.890740 3.725162 4.087891 0.000000 2.469249 3.030667 3.241460 3.950100 1.099773 4.220775 2.188983 4.068369 3.483736 5.273857 2.666446 5.081393 4.631322 6.071373 4.063658 5.995089 4.867500 4.087885 4.761086 1.821886 0.000000 3.907734 5.239202 3.683276 2.704731 4.801999 2.174447 5.234781 3.454418 4.721891 1.095745 6.575210 3.912607 5.789198 2.175048 7.362700 3.436416 7.026218 3.688852 2.405555 4.352974 5.729895 0.000000 3.907739 3.683286 5.239208 4.801997 2.704731 5.234781 2.174447 4.721891 3.454418 6.575210 1.095745 5.789199 3.912607 7.362701 2.175048 7.026220 3.436416 4.352967 5.729893 3.688851 2.405554 7.157708 0.000000 5.592526 6.815664 6.258408 4.710971 4.467325 3.447872 3.865511 2.171729 2.713618 3.912325 4.875177 1.095686 2.933869 3.439316 5.006407 2.175633 4.169364 4.880339 5.597407 4.016406 5.400485 5.008040 5.824086 0.000000 5.592528 6.258420 6.815659 4.467324 4.710971 3.865510 3.447872 2.713617 2.171729 4.875176 3.912325 2.933868 1.095686 5.006405 3.439316 4.169363 2.175633 4.016406 5.400483 4.880339 5.597407 5.824084 5.008040 2.662245 0.000000 5.845405 7.349023 5.572806 4.684504 6.015047 3.453404 6.283169 3.945900 5.437663 2.174771 7.677764 3.440306 6.286783 1.094985 8.288598 2.182442 7.676430 5.526443 4.745858 5.252573 6.990067 2.506310 8.409051 4.345626 6.020719 0.000000 5.845411 5.572820 7.349027 6.015044 4.684504 6.283168 3.453404 5.437663 3.945900 7.677763 2.174772 6.286784 3.440306 8.288598 1.094985 7.676431 2.182442 5.252566 6.990063 5.526442 4.745858 8.409050 2.506310 6.020721 4.345626 9.383294 0.000000 6.505462 7.977068 6.642604 5.420138 5.897919 3.936901 5.768840 3.452998 4.694900 3.435483 7.015666 2.175292 5.186305 2.181505 7.349801 1.095300 6.537482 5.964163 5.940946 5.135619 6.874051 4.343842 7.882224 2.503917 4.752983 2.516573 8.407535 0.000000 6.505467 6.642619 7.977069 5.897917 5.420139 5.768838 3.936901 4.694900 3.452998 7.015665 3.435483 5.186305 2.175292 7.349800 2.181505 6.537481 1.095300 5.135616 6.874048 5.964162 5.940946 7.882222 4.343842 4.752984 2.503917 8.407534 2.516573 7.115652 0.000000 0.5134798 0.4612217 0.2712183 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= 198 199 199 199 199 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 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= 7857 LenP2D= 26047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.89D-04 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.47565325279 -1087.46669738314 0.008955869650 -1087.85055249356 -0.383855110419 -1087.88272659396 -0.032174100405 -1087.98816004101 -0.105433447046 -1087.99676022408 -0.008600183070 -1087.99755895163 -0.000798727553 -1087.99761700816 -0.000058056527 -1087.99762015916 -0.000003151004 -1087.99783372954 -0.000213570377 -1087.99783417141 -0.000000441873 -1087.99783413330 0.000000038110 -1087.99783420140 -0.000000068099 -1087.99783421297 -0.000000011561 -1087.99783421328 -0.000000000311 -1087.99783421333 -0.000000000055 -1087.99783421333 0.000000000001 -1087.99783421 17 1.085465930994e+03 -5.223848212710e+03 1.714412055699e+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. 1.44208618e-04 2.38709791e+00 1.91814708e-06 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 0.000008909 0.102621301 0.000002245 -0.141396744 -0.096645689 -0.087026953 0.141382321 -0.096663143 0.087024881 0.021940583 0.044077510 -0.057252283 -0.021935501 0.044081209 0.057252010 0.005549396 -0.001256480 -0.000771733 -0.005547488 -0.001254809 0.000771683 -0.005302399 0.001216932 0.001280734 0.005302335 0.001214672 -0.001279798 0.003677497 -0.005457546 -0.001983395 -0.003678669 -0.005457332 0.001983256 -0.002107711 0.007458921 0.001299094 0.002107333 0.007458386 -0.001299548 0.012349144 -0.000447406 -0.000278734 -0.012349443 -0.000446964 0.000279335 0.004779239 0.008582173 0.004053113 -0.004777718 0.008583710 -0.004053605 -0.003502343 -0.005444845 0.011878916 -0.003404494 -0.005762609 0.012528369 0.003501457 -0.005445304 -0.011879206 0.003403463 -0.005763126 -0.012528770 0.001014072 -0.003154978 -0.001619328 -0.001014494 -0.003154923 0.001619554 -0.002489273 0.002173055 0.001602514 0.002489799 0.002173017 -0.001602420 0.003908921 0.000087089 0.000106585 -0.003908732 0.000087470 -0.000106624 0.002255998 0.003269886 0.002051046 -0.002255456 0.003269823 -0.002050936 0.141396744 0.033480240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1088.08547652306 -1088.08551730038 -0.000040777328 -1088.08548414203 0.000033158359 -1088.08554174410 -0.000057602069 -1088.08554277223 -0.000001028134 -1088.08554283024 -0.000000058013 -1088.08554284037 -0.000000010124 -1088.08554284052 -0.000000000154 -1088.08554284060 -0.000000000081 -1088.08554284064 -0.000000000036 -1088.08554284 10 1.083555465354e+03 -5.121230736048e+03 1.664709813050e+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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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 1.22727 0.97887 1.00486 1.14598 0.60122 1.79599 1.79682 1.79736 0.20873 0.20975 0.20983 0.69249 0.69032 0.69721 0.33650 0.44589 0.47863 1.13288 0.85891 0.97878 1.01882 0.98637 1.13674 1.13094 0.38855 0.45796 0.46491 1.13288 0.85891 0.97878 1.01882 0.98640 1.13671 1.13093 0.38857 0.45795 0.46491 1.17436 0.81393 0.71893 0.88347 0.93772 0.85538 0.84016 0.31685 0.13431 0.18293 1.17436 0.81393 0.71893 0.88347 0.93773 0.85537 0.84016 0.31688 0.13429 0.18293 1.17436 0.81387 0.74982 0.42229 0.91706 0.85900 0.82066 -0.12954 -0.08951 0.10132 1.17436 0.81387 0.74982 0.42229 0.91706 0.85900 0.82066 -0.12955 -0.08949 0.10132 1.17435 0.81377 0.75052 0.48619 0.90420 0.89096 0.80572 -0.13088 -0.07366 0.14565 1.17435 0.81377 0.75052 0.48619 0.90420 0.89096 0.80572 -0.13088 -0.07366 0.14564 1.17441 0.81399 0.75613 0.55654 0.91552 0.90194 0.78707 0.07743 0.15917 0.23181 1.17441 0.81399 0.75613 0.55654 0.91552 0.90194 0.78707 0.07744 0.15915 0.23181 1.17439 0.81399 0.75275 0.55668 0.92545 0.89388 0.79383 0.06682 0.18991 0.22267 1.17439 0.81399 0.75275 0.55668 0.92546 0.89388 0.79383 0.06683 0.18989 0.22267 1.17441 0.81414 0.75595 0.53737 0.94498 0.87928 0.78135 0.14216 0.02587 0.17738 1.17441 0.81414 0.75595 0.53737 0.94498 0.87928 0.78135 0.14216 0.02587 0.17738 1.17442 0.81413 0.75631 0.53672 0.92022 0.89818 0.78264 0.01703 0.12593 0.21050 1.17442 0.81413 0.75631 0.53672 0.92022 0.89818 0.78264 0.01701 0.12595 0.21050 0.50360 0.19292 0.50665 0.19347 0.50360 0.19292 0.50665 0.19347 0.51403 0.23753 0.51403 0.23753 0.51517 0.22924 0.51517 0.22924 0.51473 0.24710 0.51473 0.24710 0.51498 0.24876 0.51498 0.24876 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 0.941179 -0.554866 -0.554867 -0.858053 -0.858052 0.360660 0.360659 0.233183 0.233183 -0.374003 -0.374003 -0.390360 -0.390360 -0.232901 -0.232901 -0.236066 -0.236066 0.303475 0.299882 0.303475 0.299881 0.248444 0.248444 0.255588 0.255588 0.238170 0.238170 0.236260 0.236260 0.00000 1.37319499e-04 2.74702710e+00 -1.24123785e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 6.9822 0.0000 6.9822 -92.3547 -126.4479 -106.2031 -0.0017 -5.0048 0.0002 15.9805 -18.1127 2.1321 -0.0017 -5.0048 0.0002 0.0059 198.0160 0.0051 0.0042 51.4335 0.0051 0.0000 17.2034 -0.0023 37.0616 -2337.5853 -2665.8064 -420.8525 -0.0086 1.1844 -0.0047 0.0040 -9.3823 0.0026 -847.0727 -556.1569 -457.9833 -0.0017 -22.7587 0.0045 0 -1088.0855428 7.316E-9 3.035E-4 11.8811462,-13.4663171,1.5851708,-0.0012782,-3.7209582,0.0001769 C01 [X(C14H12O2S1)] 0.0001373 2.7470271 -0.0000124 @ -0.000000220 -0.001917055 -0.000000091 0.001009772 0.000645044 0.000651426 -0.001009632 0.000645157 -0.000651381 0.000185570 0.000350134 -0.000157789 -0.000185525 0.000350197 0.000157830 0.000201210 0.000096515 -0.000076405 -0.000201183 0.000096561 0.000076404 -0.000102346 -0.000100907 -0.000016431 0.000102324 -0.000100921 0.000016444 -0.000120113 -0.000090010 -0.000065543 0.000120091 -0.000090038 0.000065538 -0.000038784 0.000048992 -0.000029276 0.000038760 0.000048984 0.000029279 0.000061389 0.000047155 0.000035848 -0.000061380 0.000047127 -0.000035837 0.000030991 0.000000741 -0.000019731 -0.000030982 0.000000740 0.000019730 -0.000012125 -0.000012894 0.000036114 0.000058688 -0.000024847 0.000037098 0.000012152 -0.000012906 -0.000036123 -0.000058678 -0.000024847 -0.000037105 0.000014781 -0.000015024 -0.000020902 -0.000014764 -0.000015014 0.000020894 -0.000014128 0.000010099 0.000014521 0.000014125 0.000010097 -0.000014522 0.000010497 -0.000004193 -0.000043097 -0.000010490 -0.000004200 0.000043098 -0.000003656 0.000007661 0.000023498 0.000003656 0.000007650 -0.000023493 232.21359999999987 AuxInfo=1/0/N:14,15,16,17,10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000279816 EM64L-G09RevD.01 22-Mar-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:14,15,16,17,10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22492.inp" -scrdir="/scratch/" chk=000279816-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 000279816 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| 0.001911 0.000303 0.009747 0.004237 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.144750e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.8799124274 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:14,15,16,17,10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636951 0.000000 1.636950 2.839210 0.000000 2.006822 2.966142 2.980940 0.000000 2.006822 2.980939 2.966140 3.040985 0.000000 2.893800 4.205409 3.506477 1.486457 3.152969 0.000000 2.893802 3.506484 4.205407 3.152968 1.486457 3.188687 0.000000 3.584027 4.798018 4.411044 2.545661 2.983271 1.435689 2.552504 0.000000 3.584029 4.411053 4.798013 2.983270 2.545662 2.552503 1.435690 1.492982 0.000000 3.812814 5.233204 3.864433 2.511724 4.260150 1.421469 4.520738 2.465829 3.843091 0.000000 3.812819 3.864444 5.233207 4.260149 2.511725 4.520738 1.421469 3.843092 2.465830 5.894701 0.000000 4.854693 6.171167 5.422129 3.828210 4.056080 2.457366 3.665864 1.418921 2.520922 2.816877 4.878407 0.000000 4.854696 5.422141 6.171164 4.056079 3.828211 3.665863 2.457367 2.520923 1.418921 4.878406 2.816877 3.121112 0.000000 5.017966 6.506314 4.979369 3.812028 5.054981 2.463333 5.219361 2.851036 4.343111 1.408619 6.602940 2.446745 5.212740 0.000000 5.017971 4.979382 6.506316 5.054978 3.812029 5.219359 2.463333 4.343112 2.851037 6.602939 1.408618 5.212741 2.446745 7.193948 0.000000 5.454703 6.908891 5.668413 4.325232 4.975516 2.841616 4.872996 2.464652 3.824258 2.441525 6.173834 1.410851 4.479880 1.415287 6.594494 0.000000 5.454708 5.668427 6.908890 4.975514 4.325233 4.872994 2.841616 3.824259 2.464652 6.173832 2.441525 4.479880 1.410850 6.594493 1.415288 5.863299 0.000000 2.451133 2.867915 3.787507 1.099527 3.242549 2.200130 2.920920 2.794116 2.749125 3.403230 3.754050 4.156701 3.546103 4.592880 4.356809 4.890741 4.276305 0.000000 2.469249 3.241458 3.030670 1.099773 3.950101 2.188984 4.220774 3.483736 4.068368 2.666446 5.273855 4.631322 5.081392 4.063658 6.071370 4.867500 5.995087 1.821887 0.000000 2.451133 3.787506 2.867910 3.242554 1.099527 2.920927 2.200130 2.749128 2.794117 3.754056 3.403230 3.546106 4.156701 4.356815 4.592879 4.276309 4.890741 3.725162 4.087891 0.000000 2.469250 3.030667 3.241460 3.950100 1.099772 4.220776 2.188983 4.068369 3.483736 5.273857 2.666446 5.081393 4.631322 6.071373 4.063657 5.995089 4.867500 4.087885 4.761086 1.821887 0.000000 3.907734 5.239203 3.683276 2.704731 4.801999 2.174447 5.234781 3.454418 4.721892 1.095745 6.575210 3.912607 5.789198 2.175048 7.362700 3.436417 7.026219 3.688853 2.405554 4.352974 5.729895 0.000000 3.907740 3.683286 5.239209 4.801998 2.704732 5.234782 2.174447 4.721892 3.454419 6.575211 1.095744 5.789199 3.912606 7.362702 2.175047 7.026221 3.436416 4.352967 5.729894 3.688852 2.405555 7.157708 0.000000 5.592526 6.815664 6.258408 4.710970 4.467325 3.447872 3.865511 2.171729 2.713617 3.912325 4.875178 1.095686 2.933870 3.439316 5.006407 2.175632 4.169364 4.880339 5.597407 4.016406 5.400484 5.008039 5.824086 0.000000 5.592528 6.258420 6.815659 4.467324 4.710972 3.865510 3.447873 2.713617 2.171729 4.875176 3.912325 2.933869 1.095686 5.006405 3.439316 4.169363 2.175632 4.016406 5.400483 4.880340 5.597407 5.824085 5.008039 2.662245 0.000000 5.845405 7.349023 5.572806 4.684503 6.015047 3.453404 6.283170 3.945899 5.437663 2.174772 7.677764 3.440306 6.286783 1.094985 8.288597 2.182442 7.676430 5.526443 4.745858 5.252573 6.990067 2.506310 8.409052 4.345626 6.020719 0.000000 5.845411 5.572820 7.349027 6.015044 4.684504 6.283168 3.453404 5.437663 3.945900 7.677763 2.174771 6.286784 3.440305 8.288597 1.094985 7.676431 2.182442 5.252566 6.990064 5.526443 4.745858 8.409050 2.506309 6.020721 4.345626 9.383294 0.000000 6.505462 7.977068 6.642604 5.420138 5.897919 3.936900 5.768839 3.452997 4.694900 3.435483 7.015666 2.175291 5.186305 2.181505 7.349801 1.095300 6.537481 5.964162 5.940945 5.135619 6.874050 4.343842 7.882224 2.503916 4.752982 2.516573 8.407535 0.000000 6.505467 6.642619 7.977068 5.897917 5.420139 5.768838 3.936901 4.694900 3.452998 7.015665 3.435483 5.186306 2.175291 7.349800 2.181505 6.537481 1.095300 5.135616 6.874048 5.964162 5.940945 7.882223 4.343842 4.752984 2.503917 8.407534 2.516573 7.115651 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:14,15,16,17,10,11,12,13,4,5,6,7,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.1,16.1/rA:29SO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s6;s7s8;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s5;s5;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5134798 0.4612217 0.2712183 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= 7857 LenP2D= 26047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.89D-04 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= 198 198 198 198 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1087.52396596433 -1087.17846989021 0.345496074121 -1087.68765339533 -0.509183505122 -1087.69819172911 -0.010538333779 -1088.03127033037 -0.333078601255 -1088.07974582289 -0.048475492521 -1088.08336756253 -0.003621739639 -1088.08536348799 -0.001995925463 -1088.08551568272 -0.000152194733 -1088.08552595898 -0.000010276260 -1088.08552881189 -0.000002852904 -1088.08554562292 -0.000016811036 -1088.08554486573 0.000000757194 -1088.08554583941 -0.000000973684 -1088.08554597613 -0.000000136716 -1088.08554606928 -0.000000093155 -1088.08554607064 -0.000000001352 -1088.08554607115 -0.000000000514 -1088.08554607120 -0.000000000046 -1088.08554607115 0.000000000049 -1088.08554607 20 1.083555456609e+03 -5.121230723197e+03 1.664709808089e+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=214388059. 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= 6.66D+02 1.56D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 2.60D+02 4.39D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 1.13D+00 1.89D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 1.12D-03 3.83D-03. 73 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 2.30D-07 4.07D-05. 11 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 1.99D-11 5.06D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 3.06D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.122 0.000 209.754 -4.047 0.000 110.081 523.451 0.000 487.254 -30.562 0.000 229.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2042S 2018-03-22T05:34:51.000+01:00 -88.26471 -18.75233 -18.75233 -9.95101 -9.95101 -9.94585 -9.94584 -9.94305 -9.94290 -9.92975 -9.92974 -9.92922 -9.92922 -9.92861 -9.92861 -9.92775 -9.92774 -7.85762 -5.87781 -5.87551 -5.87426 -0.94778 -0.86052 -0.82148 -0.79662 -0.74594 -0.72771 -0.72583 -0.68088 -0.67518 -0.64387 -0.59576 -0.58377 -0.55585 -0.54776 -0.53830 -0.48720 -0.46934 -0.45720 -0.44828 -0.43769 -0.42430 -0.41377 -0.41258 -0.39907 -0.39771 -0.39375 -0.38141 -0.37774 -0.36723 -0.35414 -0.34348 -0.34115 -0.33021 -0.32240 -0.31507 -0.26480 -0.25959 -0.25951 -0.23910 -0.22957 -0.22655 -0.22313 -0.21243 -0.09836 -0.08922 -0.06335 -0.04962 -0.03380 -0.01359 -0.00683 0.02435 0.06601 0.07513 0.08366 0.09251 0.10446 0.10619 0.10924 0.11798 0.12296 0.12892 0.13189 0.13885 0.14220 0.15527 0.16216 0.17485 0.18471 0.19591 0.20318 0.21736 0.21947 0.23834 0.23982 0.24529 0.24883 0.25467 0.27283 0.28092 0.28460 0.29104 0.30106 0.31898 0.32388 0.33703 0.34002 0.34113 0.35409 0.35969 0.36512 0.36530 0.37208 0.37510 0.37857 0.38935 0.39035 0.40105 0.40790 0.41724 0.42820 0.43508 0.44471 0.44806 0.45044 0.46240 0.49053 0.50419 0.51115 0.51770 0.52843 0.56119 0.57185 0.59098 0.59646 0.59756 0.60366 0.60680 0.61308 0.62461 0.64709 0.65892 0.68682 0.69126 0.72194 0.72879 0.75660 0.76707 0.76892 0.80280 0.80337 0.81485 0.87574 0.88566 0.89918 0.90071 0.92400 0.95203 0.95853 0.97727 0.97979 0.98302 1.00799 1.06932 1.08099 1.10135 1.11552 1.11932 1.13236 1.16850 1.17468 1.20422 1.20624 1.23085 1.26199 1.28063 1.33238 1.44409 1.44783 1.46744 1.55216 5.12149 5.12408 5.13323 7.35207 22.25978 22.42386 22.51098 22.55091 22.55775 22.57695 22.60238 22.62468 22.65435 22.65700 22.67757 22.69109 22.76246 22.76843 41.43802 41.44517 191.58149 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 0.941193 -0.554867 -0.554868 -0.858062 -0.858061 0.360654 0.360652 0.233182 0.233181 -0.373999 -0.373999 -0.390356 -0.390356 -0.232901 -0.232901 -0.236069 -0.236069 0.303479 0.299883 0.303479 0.299883 0.248444 0.248444 0.255587 0.255586 0.238170 0.238170 0.236262 0.236262 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 0.941193 -0.554867 -0.554868 -0.254700 -0.254700 0.360654 0.360652 0.233182 0.233181 -0.125555 -0.125556 -0.134769 -0.134769 0.005268 0.005268 0.000192 0.000192 0.00000 -1.31183553e-05 -2.74703472e+00 3.19255643e-06 2.43121893e+02 -1.30926598e-04 2.09754264e+02 -4.04737876e+00 4.53023985e-05 1.10080734e+02 -3.9613 0.0004 0.0007 0.0010 7.3651 7.7144 61.1948 77.4455 84.2493 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 61.1429 77.4272 84.2486 118.8428 150.3231 158.9223 202.3102 214.3565 276.8567 283.3525 292.9570 311.2334 352.1031 400.9688 408.9987 418.0674 459.4735 505.9220 520.9232 552.9450 564.4134 596.3347 607.7000 616.5628 700.0720 742.2871 768.9419 771.9855 778.6304 796.3851 818.5341 831.3955 850.2034 881.9375 888.2645 900.6595 933.2296 961.9505 963.6801 994.1158 996.4898 996.7522 1040.2659 1050.4133 1074.1039 1089.3446 1127.1578 1141.7475 1177.9507 1178.9550 1190.0413 1194.0505 1218.8889 1226.9900 1274.4085 1293.8784 1294.9625 1370.5583 1375.2727 1429.5287 1429.7677 1443.3974 1444.4085 1471.5533 1489.1613 1563.8647 1575.6656 1606.4075 1607.0227 3064.1676 3064.4960 3130.2990 3131.5260 3137.8594 3138.9193 3150.4666 3151.2613 3153.2509 3153.3259 3168.7809 3169.2572 7.2579 5.6380 4.4176 4.3028 5.2377 7.4334 7.5581 9.9874 4.8794 3.3475 4.3611 5.2033 4.9622 3.9900 2.7953 3.7583 3.7516 4.1263 3.9718 6.1894 3.3680 4.8586 4.8294 6.8292 5.1295 2.7645 2.8235 1.4996 1.5182 9.5018 4.4819 4.0449 2.0095 1.4322 1.5221 1.7659 3.7266 1.4666 1.3972 4.5533 1.3403 1.5032 2.3154 2.0580 1.5836 1.2877 1.3085 1.3250 1.0689 1.0583 1.1767 1.1439 2.2994 2.6710 1.8786 2.0614 1.4344 6.3284 8.9458 1.5702 1.7018 1.4647 1.4173 2.4973 3.0435 6.0739 6.7047 6.2062 6.2735 1.0570 1.0571 1.0861 1.0857 1.0893 1.0896 1.0953 1.0962 1.1099 1.1102 1.1009 1.1009 0.0160 0.0199 0.0185 0.0358 0.0697 0.1106 0.1823 0.2704 0.2204 0.1584 0.2205 0.2970 0.3625 0.3780 0.2755 0.3870 0.4666 0.6223 0.6350 1.1150 0.6321 1.0180 1.0508 1.5296 1.4812 0.8975 0.9836 0.5266 0.5423 3.5506 1.7692 1.6473 0.8558 0.6563 0.7076 0.8440 1.9122 0.7996 0.7645 2.6512 0.7841 0.8799 1.4763 1.3379 1.0764 0.9003 0.9795 1.0177 0.8738 0.8666 0.9819 0.9609 2.0127 2.3693 1.7977 2.0333 1.4172 7.0039 9.9689 1.8906 2.0496 1.7980 1.7422 3.1862 3.9765 8.7522 9.8076 9.4360 9.5456 5.8472 5.8490 6.2702 6.2729 6.3195 6.3255 6.4051 6.4139 6.5021 6.5043 6.5129 6.5148 3.8263 0.8312 0.5629 0.0039 3.2984 0.7199 4.0892 8.7249 1.2371 2.6964 0.1868 26.7289 11.1672 4.5536 4.9689 6.7371 31.4468 3.0572 7.4618 2.7276 0.1604 0.2491 2.8835 2.7778 0.0097 31.5320 12.3935 87.0183 19.1535 93.7792 0.0640 0.9497 9.0911 4.7989 7.1792 8.9995 66.4880 9.8320 0.5393 3.1248 0.0293 0.1928 0.3853 5.4939 14.4215 1.4393 0.6054 5.5844 0.0131 0.3621 1.0726 0.2630 6.4413 6.6674 0.2029 0.4472 0.1942 0.0496 1.4899 6.5609 3.5765 26.6837 7.9351 21.8756 1.7644 0.8472 0.7407 1.7861 0.7600 2.9823 2.2933 1.9598 0.2905 4.6160 0.9916 10.5243 17.5494 2.3977 0.8340 41.8334 9.0573 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 0.06 0.00 -0.01 0.20 0.27 -0.08 0.20 -0.27 -0.08 -0.12 -0.02 0.07 -0.12 0.02 0.07 -0.08 0.01 0.07 -0.08 -0.01 0.07 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