Gaussian 09 GINC-KIMIK2031 CBGUSER 000144737 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.32339999999988 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:25SSSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s1s5;s2s6;s5;s6;s7;s7;s10s12;s11s13;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16739.inp" -scrdir="/scratch/" chk=000144737.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000144737 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 3 8 3 9 5 6 7 8 10 9 11 12 13 16 17 18 19 14 20 15 21 14 22 15 23 24 25 2.0456 1.8197 2.0456 1.8198 1.4515 1.4515 1.4353 1.5152 1.4171 1.5151 1.417 1.4015 1.4016 1.0896 1.0979 1.098 1.0895 1.3814 1.0888 1.3814 1.0889 1.3817 1.0894 1.3816 1.0894 1.0852 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 5 5 6 4 4 8 4 4 9 4 4 12 1 1 1 5 5 16 2 2 2 6 6 18 5 5 14 6 6 15 7 7 14 7 7 15 10 10 12 11 11 13 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 2 6 7 7 8 10 10 9 11 11 12 13 13 5 16 17 16 17 17 6 18 19 18 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 101.5471 101.5429 103.4183 129.771 115.1157 115.1133 126.0171 120.5801 113.3922 126.0118 120.5766 113.401 122.0552 122.0595 115.8851 112.172 114.2885 105.4935 112.2678 109.2434 102.581 112.1732 105.4971 114.2926 109.2364 112.2724 102.5728 121.791 120.3533 117.8557 121.7978 120.3496 117.8525 121.4417 120.768 117.7899 121.438 120.7641 117.7975 119.0137 120.4963 120.4898 119.0122 120.4947 120.493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 3 9 3 3 3 6 6 7 7 5 5 7 7 5 5 6 6 4 4 4 10 10 10 4 4 8 8 4 4 4 11 11 11 4 4 9 9 4 4 13 13 4 4 12 12 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 23 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 3 8 8 8 3 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 2 5 16 17 1 6 18 19 8 10 8 10 9 11 9 11 12 13 12 13 1 16 17 1 16 17 14 20 14 20 2 18 19 2 18 19 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 25 -74.7628 114.9982 -14.2614 -126.167 74.742 -114.9876 126.1832 14.2834 -0.7588 -179.4929 179.2148 0.4807 0.7359 179.4746 -179.2377 -0.499 -0.0691 -179.885 179.9085 0.0926 -85.3168 44.987 158.0812 93.4958 -136.2004 -23.1062 -0.6051 179.2805 -179.4895 0.3961 85.3599 -158.0374 -44.9548 -93.4569 23.1458 136.2284 0.6147 -179.2816 179.5031 -0.3932 -0.2517 179.9894 179.5749 -0.184 0.2319 -179.9959 -179.5947 0.1775 0.2745 -179.8564 -179.6139 0.2553 -0.2789 179.8623 179.6199 -0.2389 0.1527 -179.7164 179.9186 0.0495 -0.1434 179.7154 -179.9221 -0.0633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 150 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 25 25 25 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= 7503 NPrTT= 36388 LenC2= 6800 LenP2D= 21945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.10D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00742 0.01216 0.01228 0.01251 0.01721 0.01959 0.01968 0.02055 0.02086 0.02093 0.02194 0.02201 0.02237 0.02247 0.02333 0.02333 0.02803 0.03860 0.05859 0.06147 0.07953 0.09196 0.09305 0.10812 0.11846 0.12303 0.13957 0.14541 0.15925 0.16000 0.16000 0.16000 0.16064 0.16622 0.17791 0.19526 0.22058 0.22292 0.22898 0.23563 0.23908 0.24573 0.24882 0.25019 0.25717 0.29504 0.30421 0.31139 0.33904 0.33987 0.34859 0.34865 0.34881 0.34916 0.34950 0.34979 0.35372 0.35478 0.36621 0.36802 0.37682 0.41369 0.42569 0.44579 0.44897 0.47035 0.47718 0.48379 0.49203 RFO step: Lambda=-3.75113141D-06. 1 2 3 0.00201906 0.00000383 0.00000000 0.00000379 0.00000204 0.00000204 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 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 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 4.28810 3.65748 4.28813 3.65748 2.76234 2.76233 2.77201 2.85985 2.66536 2.85986 2.66536 2.70816 2.70815 2.07063 2.08239 2.08239 2.07063 2.68276 2.07284 2.68275 2.07284 2.62552 2.07143 2.62553 2.07143 2.06825 2.06825 1.72986 1.72988 1.80140 2.22946 2.02683 2.02682 2.23006 2.08506 1.96786 2.23007 2.08506 1.96785 2.12107 2.12107 2.04102 1.95836 1.84375 1.81134 2.04041 1.91515 1.87914 1.95838 1.81132 1.84377 1.91514 2.04040 1.87914 2.15491 2.06146 2.06679 2.15492 2.06146 2.06679 2.10967 2.06468 2.10882 2.10967 2.06469 2.10882 2.06880 2.09727 2.11711 2.06880 2.09727 2.11711 -1.22661 2.01161 -0.23031 -2.20517 1.22644 -2.01141 2.20537 0.23052 -0.04071 3.12424 3.11510 -0.00314 0.04047 -3.12438 -3.11533 0.00301 -0.00284 3.13205 -3.13191 0.00297 -1.55946 0.57428 2.71974 1.56008 -2.58936 -0.44391 0.00728 -3.14127 -3.11430 0.02034 1.55983 -2.71939 -0.57395 -1.55981 0.44416 2.58960 -0.00725 3.14127 3.11442 -0.02025 0.00517 -3.13984 -3.13001 0.00816 -0.00520 3.13981 3.12998 -0.00819 -0.00504 3.13984 -3.13966 0.00522 0.00511 -3.13981 3.13976 -0.00516 -0.00128 3.13699 -3.13937 -0.00110 0.00121 -3.13702 3.13929 0.00107 -0.00019 0.00029 -0.00019 0.00029 0.00003 0.00003 -0.00007 -0.00007 0.00014 -0.00007 0.00014 -0.00014 -0.00014 -0.00019 0.00001 0.00001 -0.00019 -0.00026 -0.00001 -0.00025 -0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00023 0.00023 -0.00025 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00001 0.00010 0.00020 0.00013 -0.00009 -0.00037 0.00010 0.00001 0.00013 0.00020 -0.00009 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00004 0.00007 -0.00011 0.00004 0.00007 -0.00011 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00007 -0.00004 0.00001 -0.00001 0.00004 0.00004 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00011 -0.00002 0.00012 0.00014 0.00000 0.00015 -0.00001 0.00001 -0.00003 -0.00001 -0.00011 -0.00012 0.00002 -0.00014 -0.00015 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00035 0.00034 -0.00035 0.00034 -0.00023 -0.00023 -0.00029 -0.00044 -0.00012 -0.00044 -0.00012 -0.00024 -0.00024 0.00009 -0.00001 -0.00001 0.00009 -0.00024 -0.00006 -0.00024 -0.00006 0.00011 -0.00004 0.00011 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00147 -0.00014 0.00008 0.00008 -0.00027 0.00011 0.00014 -0.00027 0.00011 0.00014 -0.00004 -0.00004 0.00007 -0.00067 0.00063 -0.00046 0.00020 0.00021 0.00002 -0.00067 -0.00045 0.00063 0.00021 0.00020 0.00002 -0.00022 -0.00005 0.00026 -0.00022 -0.00005 0.00026 -0.00007 0.00043 -0.00036 -0.00007 0.00043 -0.00036 0.00014 0.00004 -0.00018 0.00014 0.00004 -0.00018 -0.00090 0.00114 0.00087 0.00078 0.00091 -0.00115 -0.00079 -0.00087 -0.00006 0.00081 -0.00119 -0.00031 0.00007 -0.00081 0.00120 0.00032 0.00041 0.00057 -0.00058 -0.00041 0.00003 0.00049 0.00085 -0.00080 -0.00034 0.00002 0.00008 0.00004 0.00084 0.00080 -0.00005 -0.00087 -0.00051 0.00079 -0.00004 0.00032 -0.00009 -0.00004 -0.00085 -0.00080 -0.00027 -0.00016 -0.00043 -0.00031 0.00028 0.00016 0.00043 0.00032 0.00007 -0.00008 0.00011 -0.00004 -0.00007 0.00008 -0.00012 0.00003 0.00003 0.00018 -0.00010 0.00005 -0.00002 -0.00017 0.00010 -0.00005 -0.00080 0.00162 -0.00081 0.00161 0.00027 0.00027 -0.00013 -0.00022 0.00046 -0.00022 0.00046 -0.00040 -0.00040 -0.00057 0.00001 0.00001 -0.00057 -0.00066 -0.00007 -0.00066 -0.00007 0.00004 -0.00008 0.00004 -0.00008 0.00003 0.00003 0.00104 0.00104 -0.00274 0.00040 -0.00023 -0.00023 0.00029 0.00003 -0.00024 0.00029 0.00003 -0.00024 0.00011 0.00011 -0.00023 -0.00193 -0.00026 -0.00046 0.00141 0.00115 -0.00012 -0.00193 -0.00045 -0.00027 0.00115 0.00142 -0.00012 -0.00008 -0.00019 0.00027 -0.00008 -0.00019 0.00027 0.00014 0.00066 -0.00080 0.00013 0.00066 -0.00080 0.00003 0.00041 -0.00045 0.00003 0.00041 -0.00045 -0.00233 0.00050 0.00021 0.00063 0.00237 -0.00054 -0.00067 -0.00025 -0.00083 -0.00496 0.00537 0.00124 0.00089 0.00498 -0.00531 -0.00122 -0.00232 -0.00316 0.00313 0.00229 0.00202 0.00114 0.00300 0.00592 0.00503 0.00690 0.00049 0.00112 -0.00305 -0.00242 -0.00212 -0.00310 -0.00123 -0.00598 -0.00696 -0.00509 -0.00049 -0.00112 0.00302 0.00239 0.00169 0.00023 0.00249 0.00104 -0.00168 -0.00023 -0.00248 -0.00103 -0.00122 -0.00009 -0.00186 -0.00073 0.00120 0.00008 0.00183 0.00071 0.00012 -0.00102 0.00160 0.00046 -0.00010 0.00103 -0.00159 -0.00045 -0.00115 0.00196 -0.00116 0.00196 0.00004 0.00004 -0.00042 -0.00066 0.00035 -0.00066 0.00035 -0.00064 -0.00064 -0.00048 0.00000 0.00000 -0.00048 -0.00090 -0.00013 -0.00090 -0.00013 0.00015 -0.00012 0.00015 -0.00012 0.00002 0.00002 0.00103 0.00103 -0.00420 0.00025 -0.00016 -0.00016 0.00002 0.00014 -0.00011 0.00002 0.00014 -0.00010 0.00008 0.00008 -0.00016 -0.00260 0.00037 -0.00091 0.00162 0.00135 -0.00010 -0.00260 -0.00091 0.00037 0.00135 0.00162 -0.00010 -0.00030 -0.00024 0.00054 -0.00030 -0.00024 0.00053 0.00006 0.00109 -0.00116 0.00006 0.00109 -0.00116 0.00017 0.00045 -0.00063 0.00017 0.00045 -0.00062 -0.00323 0.00165 0.00108 0.00142 0.00327 -0.00169 -0.00147 -0.00113 -0.00089 -0.00414 0.00418 0.00093 0.00096 0.00417 -0.00411 -0.00090 -0.00191 -0.00258 0.00255 0.00188 0.00205 0.00163 0.00386 0.00512 0.00470 0.00693 0.00058 0.00117 -0.00221 -0.00162 -0.00216 -0.00396 -0.00173 -0.00520 -0.00700 -0.00477 -0.00058 -0.00116 0.00217 0.00159 0.00141 0.00008 0.00206 0.00072 -0.00140 -0.00007 -0.00205 -0.00071 -0.00115 -0.00017 -0.00174 -0.00076 0.00113 0.00016 0.00172 0.00075 0.00014 -0.00085 0.00151 0.00051 -0.00013 0.00086 -0.00149 -0.00051 4.28695 3.65944 4.28697 3.65944 2.76238 2.76237 2.77159 2.85919 2.66570 2.85920 2.66571 2.70751 2.70751 2.07015 2.08239 2.08240 2.07015 2.68186 2.07272 2.68185 2.07272 2.62567 2.07131 2.62568 2.07131 2.06827 2.06827 1.73090 1.73092 1.79720 2.22971 2.02666 2.02666 2.23008 2.08520 1.96775 2.23009 2.08520 1.96775 2.12115 2.12116 2.04086 1.95576 1.84412 1.81043 2.04203 1.91650 1.87904 1.95578 1.81041 1.84414 1.91649 2.04202 1.87904 2.15462 2.06123 2.06732 2.15462 2.06122 2.06733 2.10974 2.06578 2.10766 2.10973 2.06578 2.10766 2.06897 2.09772 2.11649 2.06896 2.09772 2.11649 -1.22984 2.01325 -0.22923 -2.20375 1.22971 -2.01311 2.20391 0.22939 -0.04160 3.12010 3.11928 -0.00221 0.04143 -3.12021 -3.11945 0.00210 -0.00475 3.12946 -3.12936 0.00485 -1.55741 0.57591 2.72359 1.56520 -2.58467 -0.43698 0.00785 -3.14010 -3.11651 0.01872 1.55767 -2.72335 -0.57568 -1.56500 0.43716 2.58483 -0.00782 3.14011 3.11659 -0.01866 0.00658 -3.13977 -3.12796 0.00888 -0.00661 3.13974 3.12793 -0.00891 -0.00619 3.13967 -3.14140 0.00446 0.00625 -3.13965 3.14147 -0.00442 -0.00113 3.13614 -3.13786 -0.00059 0.00108 -3.13616 3.13781 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000100 0.008426 0.002019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.814534e-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 1 1 2 2 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 3 8 3 9 5 6 7 8 10 9 11 12 13 16 17 18 19 14 20 15 21 14 22 15 23 24 25 2.2692 1.9355 2.2692 1.9355 1.4618 1.4618 1.4669 1.5134 1.4104 1.5134 1.4104 1.4331 1.4331 1.0957 1.102 1.102 1.0957 1.4197 1.0969 1.4197 1.0969 1.3894 1.0962 1.3894 1.0962 1.0945 1.0945 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-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 3 3 1 5 5 6 4 4 8 4 4 9 4 4 12 1 1 1 5 5 16 2 2 2 6 6 18 5 5 14 6 6 15 7 7 14 7 7 15 10 10 12 11 11 13 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 2 6 7 7 8 10 10 9 11 11 12 13 13 5 16 17 16 17 17 6 18 19 18 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 99.1138 99.1149 103.2124 127.7384 116.1285 116.1285 127.7729 119.4652 112.7502 127.7737 119.4653 112.7495 121.5285 121.5286 116.9418 112.2059 105.6391 103.7824 116.9069 109.7299 107.6666 112.2072 103.7809 105.6402 109.7295 116.9063 107.6667 123.4675 118.1131 118.4183 123.4675 118.1128 118.4185 120.8754 118.2977 120.8266 120.8753 118.2979 120.8265 118.5334 120.1646 121.3017 118.5333 120.1648 121.3016 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 3 3 3 9 3 3 3 6 6 7 7 5 5 7 7 5 5 6 6 4 4 4 10 10 10 4 4 8 8 4 4 4 11 11 11 4 4 9 9 4 4 13 13 4 4 12 12 5 5 20 20 6 6 21 21 7 7 22 22 7 7 23 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 3 8 8 8 3 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 2 5 16 17 1 6 18 19 8 10 8 10 9 11 9 11 12 13 12 13 1 16 17 1 16 17 14 20 14 20 2 18 19 2 18 19 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 -70.2795 115.2566 -13.1957 -126.3467 70.2699 -115.2455 126.3585 13.2076 -2.3324 179.006 178.4819 -0.1798 2.3188 -179.0136 -178.4954 0.1722 -0.1625 179.4531 -179.4453 0.1703 -89.3505 32.904 155.8294 89.3859 -148.3596 -25.4341 0.4169 -179.9815 -178.436 1.1656 89.3718 -155.8095 -32.8848 -89.3702 25.4484 148.3731 -0.4151 179.9818 178.4429 -1.1602 0.2959 -179.8998 -179.3365 0.4677 -0.298 179.8981 179.3345 -0.4694 -0.2886 179.8997 -179.889 0.2993 0.293 -179.8978 179.8949 -0.2959 -0.0733 179.7362 -179.8726 -0.0631 0.0691 -179.7379 179.8681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 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 0 240.32339999999988 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:25SSSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s1s5;s2s6;s5;s6;s7;s7;s10s12;s11s13;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.211100 0.000000 2.045600 2.045623 0.000000 3.637416 3.637855 4.369316 0.000000 2.772767 4.016397 4.025919 1.451508 0.000000 4.015828 2.772848 4.025798 1.451543 2.628600 0.000000 4.825016 4.825467 5.724998 1.435325 2.436310 2.436307 0.000000 1.819748 3.687008 2.997707 2.643671 1.515152 3.272919 3.884381 0.000000 3.686623 1.819830 2.997696 2.643631 3.272815 1.515141 3.884342 3.201700 0.000000 3.527218 5.329423 5.171373 2.491555 1.417078 3.882201 2.782815 2.451261 4.681868 0.000000 5.328573 3.526954 5.171059 2.491490 3.882106 1.417018 2.782693 4.681895 2.451327 4.969600 0.000000 5.263284 5.944389 6.549407 2.481893 2.798118 3.751558 1.401539 4.302861 5.110830 2.380940 4.180232 0.000000 5.943744 5.263505 6.549299 2.481991 3.751630 2.798199 1.401593 5.110959 4.302943 4.180403 2.380898 2.375700 0.000000 4.736721 6.165266 6.327608 2.884299 2.445202 4.327142 2.427681 3.757750 5.444660 1.381418 5.099359 1.381687 3.664439 0.000000 6.164458 4.736649 6.327367 2.884338 4.327144 2.445253 2.427638 5.444758 3.757858 5.099456 1.381444 3.664355 1.381635 4.848600 0.000000 2.475879 3.519893 2.883302 2.908216 2.175817 3.139817 4.258336 1.089626 2.725375 3.287088 4.526931 4.885340 5.338473 4.511517 5.459582 0.000000 2.363137 4.728259 3.741953 3.488101 2.144233 4.280984 4.558297 1.097950 4.234038 2.497558 5.673961 4.697871 5.871909 3.868143 6.347237 1.707032 0.000000 4.728055 2.363324 3.742182 3.487995 4.280806 2.144203 4.558161 4.234047 1.098042 5.673812 2.497744 5.871637 4.697905 6.346994 3.868288 3.618453 5.222700 0.000000 3.519659 2.475916 2.883396 2.908001 3.139508 2.175769 4.258111 2.725344 1.089502 4.526590 3.287200 5.338051 4.885344 5.459150 4.511625 1.949100 3.618484 1.706910 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74113 1.22721 0.97906 1.00696 1.08546 0.91012 1.79813 1.79807 1.79911 0.21061 0.21060 0.21096 0.69895 0.69584 0.70683 0.60557 0.61254 0.60983 0.74113 1.22721 0.97906 1.00696 1.08547 0.91013 1.79814 1.79806 1.79912 0.21061 0.21060 0.21096 0.69902 0.69565 0.70692 0.60574 0.61221 0.61004 0.74119 1.22712 0.97992 1.00630 1.10036 0.92999 1.79550 1.78781 1.81106 0.21105 0.21094 0.20863 0.66091 0.58045 0.86429 0.65391 0.36002 0.92256 1.17432 0.81375 0.74820 0.50385 0.90334 0.90939 0.79900 -0.11751 -0.00146 0.18428 1.17439 0.81384 0.75096 0.40199 0.87779 0.90919 0.78647 -0.13651 -0.18700 0.18690 1.17439 0.81384 0.75096 0.40195 0.87777 0.90920 0.78649 -0.13654 -0.18675 0.18680 1.17428 0.81375 0.75942 0.38649 0.91734 0.94451 0.78370 -0.30706 -0.07422 0.17158 1.17421 0.81406 0.70453 0.92239 0.86955 0.96534 0.86548 0.11750 0.38589 0.17054 1.17421 0.81406 0.70453 0.92241 0.86950 0.96535 0.86550 0.11744 0.38587 0.17058 1.17438 0.81397 0.75701 0.52604 0.92444 0.93250 0.76934 0.10114 0.14316 0.24526 1.17438 0.81397 0.75701 0.52608 0.92441 0.93248 0.76936 0.10109 0.14306 0.24523 1.17434 0.81394 0.75426 0.55263 0.93324 0.93381 0.76831 0.18648 0.09204 0.23576 1.17434 0.81394 0.75426 0.55263 0.93323 0.93380 0.76832 0.18651 0.09200 0.23574 1.17434 0.81407 0.75416 0.51442 0.92521 0.94952 0.76955 0.03570 0.10603 0.22027 1.17434 0.81407 0.75415 0.51443 0.92518 0.94954 0.76957 0.03565 0.10609 0.22025 0.51222 0.19104 0.51271 0.16928 0.51267 0.16938 0.51227 0.19093 0.51971 0.24079 0.51967 0.24088 0.51973 0.23546 0.51972 0.23547 0.52067 0.23913 0.52066 0.23916 3.1346 -0.0001 -2.1920 3.8249 -112.8998 -98.7771 -113.1914 -0.0002 8.4576 0.0023 -4.6104 9.5124 -4.9020 -0.0002 8.4576 0.0023 286.6362 0.0244 -36.1065 89.3589 0.0059 -10.0131 62.3936 0.0137 -18.5303 0.0024 -3663.4816 -1702.5821 -310.6342 -0.0572 141.0086 -0.0447 0.0604 86.8298 0.0182 -901.7474 -661.4679 -385.4548 0.0287 64.4210 -0.0176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.32339999999988 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:25SSSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s1s5;s2s6;s5;s6;s7;s7;s10s12;s11s13;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.556975 0.000000 2.269164 2.269179 0.000000 3.789470 3.789709 4.597512 0.000000 2.872327 4.193778 4.228556 1.461769 0.000000 4.193451 2.872353 4.228481 1.461763 2.624721 0.000000 4.973537 4.973805 5.970584 1.466883 2.485378 2.485373 0.000000 1.935455 3.906190 3.207242 2.671542 1.513368 3.284036 3.940160 0.000000 3.906050 1.935457 3.207281 2.671550 3.284047 1.513372 3.940166 3.236398 0.000000 3.555069 5.500415 5.352988 2.480816 1.410445 3.871302 2.802971 2.435270 4.685855 0.000000 5.499969 3.554909 5.352821 2.480814 3.871306 1.410448 2.802966 4.685846 2.435266 4.952007 0.000000 5.372233 6.128125 6.799252 2.530625 2.861468 3.821039 1.433095 4.360025 5.188122 2.414557 4.234164 0.000000 6.127723 5.372353 6.799162 2.530623 3.821043 2.861466 1.433091 5.188112 4.360028 4.234166 2.414555 2.443064 0.000000 4.795540 6.359954 6.552221 2.913727 2.492633 4.369100 2.455126 3.791456 5.500151 1.419655 5.129130 1.389365 3.730286 0.000000 6.359467 4.795458 6.552046 2.913726 4.369105 2.492632 2.455124 5.500141 3.791452 5.129134 1.419651 3.730289 1.389368 4.905603 0.000000 2.467796 3.540065 2.870431 2.971670 2.234226 3.121789 4.377824 1.095732 2.657447 3.367045 4.506226 5.038019 5.459540 4.651581 5.524703 0.000000 2.444688 4.955919 3.943084 3.511472 2.151871 4.283015 4.610489 1.101955 4.257189 2.497954 5.666853 4.752269 5.945481 3.905862 6.394283 1.774204 0.000000 4.955823 2.444668 3.943207 3.511423 4.282959 2.151870 4.610429 4.257171 1.101956 5.666767 2.497997 5.945397 4.752239 6.394184 3.905874 3.551079 5.224721 0.000000 3.540037 2.467813 2.870537 2.971603 3.121698 2.234220 4.377753 2.657416 1.095730 4.506102 3.367084 5.459436 5.037987 5.524573 4.651596 1.811062 3.551060 1.774204 0.000000 3.497151 6.063703 5.502777 3.467222 2.156524 4.770379 3.899846 2.548886 5.368638 1.096901 5.946705 3.400506 5.330691 2.168131 6.208124 3.551347 2.163274 6.381284 5.010473 0.000000 6.063240 3.496803 5.502565 3.467218 4.770381 2.156524 3.899841 5.368625 2.548871 5.946702 1.096902 5.330690 3.400506 6.208120 2.168129 5.010592 6.381365 2.163372 3.551416 6.898231 0.000000 6.411805 7.026057 7.832324 3.507953 3.957382 4.663577 2.178231 5.455626 6.104985 3.420865 4.815454 1.096155 2.620744 2.166274 4.008918 6.123888 5.819306 6.781032 6.457702 4.320164 5.887651 0.000000 7.025661 6.411955 7.832243 3.507953 4.663581 3.957380 2.178229 6.104976 5.455630 4.815458 3.420863 2.620746 1.096155 4.008917 2.166276 6.457804 6.781118 5.819268 6.123850 5.887653 4.320165 2.319525 0.000000 5.516822 7.386065 7.436168 4.007899 3.472006 5.463505 3.455780 4.617316 6.577370 2.185127 6.192608 2.169852 4.612131 1.094470 5.870000 5.537148 4.531863 7.480622 6.552703 2.491705 7.278546 2.519713 4.698392 0.000000 7.385523 5.516647 7.435946 4.007898 5.463511 3.472007 3.455777 6.577360 4.617311 6.192611 2.185126 4.612132 2.169854 5.869999 1.094470 6.552846 7.480733 4.531899 5.537185 7.278550 2.491708 4.698391 2.519713 6.779804 0.000000 0.6605053 0.3702590 0.2529601 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 189 189 189 189 189 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7503 NPrTT= 36388 LenC2= 6761 LenP2D= 21681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.29D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1656.30008917967 -1656.05294744946 0.247141730207 -1656.35110475538 -0.298157305913 -1656.53171230800 -0.180607552627 -1656.52605881830 0.005653489708 -1656.54586401068 -0.019805192381 -1656.54885049829 -0.002986487611 -1656.54910892861 -0.000258430319 -1656.54912348425 -0.000014555645 -1656.54912519482 -0.000001710566 -1656.54894703287 0.000178161943 -1656.54894770412 -0.000000671243 -1656.54894762148 0.000000082640 -1656.54894778083 -0.000000159353 -1656.54894779039 -0.000000009564 -1656.54894779155 -0.000000001157 -1656.54894779168 -0.000000000132 -1656.54894779169 -0.000000000001 -1656.54894779169 -0.000000000009 -1656.54894779 19 1.652231095896e+03 -6.505295617886e+03 1.899719934897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23322786e+00 -4.56213780e-05 -8.62388291e-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 16 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017333355 -0.059359455 0.034088509 0.017312928 0.059390470 0.034016236 -0.084598532 -0.000024981 -0.023159478 -0.007426609 0.000013420 -0.001728842 -0.005514182 -0.009589702 -0.002732855 -0.005520729 0.009515356 -0.002720181 0.006562485 0.000015362 0.002482199 0.025640622 -0.007602097 -0.025838230 0.025661877 0.007723718 -0.025784559 -0.026820244 0.010521167 -0.007833273 -0.026825769 -0.010431696 -0.007862458 0.013886751 -0.020952167 0.003578876 0.013884548 0.020886023 0.003558207 0.024249923 -0.002645445 0.006929663 0.024221815 0.002704323 0.006960187 -0.010056720 0.008900314 0.001473202 0.002754170 -0.005599025 0.001468750 0.002744220 0.005558163 0.001501520 -0.010079125 -0.008962564 0.001424272 -0.006471818 -0.002251732 -0.001855531 -0.006447622 0.002200166 -0.001849406 0.004184104 0.005127346 0.001044929 0.004171946 -0.005118066 0.001041418 0.003583221 -0.005576428 0.000901571 0.003569385 0.005557531 0.000895271 0.084598532 0.018574380 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1656.59401768060 -1656.59411662953 -0.000098948934 -1656.59411374214 0.000002887385 -1656.59411889378 -0.000005151641 -1656.59403985922 0.000079034561 -1656.59404001403 -0.000000154806 -1656.59403993495 0.000000079083 -1656.59404032249 -0.000000387546 -1656.59404037083 -0.000000048335 -1656.59404037132 -0.000000000491 -1656.59404037140 -0.000000000076 -1656.59404037141 -0.000000000013 -1656.59404037141 0.000000000002 -1656.59404037 13 1.650798933511e+03 -6.420563345285e+03 1.858300999573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739246. IVT= 133836 IEndB= 133836 NGot= 939524096 MDV= 760492191 LenX= 760492191 LenY= 760454114 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125574 -88.107376 -88.107373 -9.943061 -9.943050 -9.940738 -9.937182 -9.937151 -9.931305 -9.919262 -9.919249 -9.918773 -9.918764 -9.917799 -9.917792 -7.722977 -7.706096 -7.706059 -5.747035 -5.743938 -5.730413 -5.730296 -5.730289 -5.725261 -5.725256 -5.714658 -5.714650 -0.810935 -0.769566 -0.754740 -0.720249 -0.715624 -0.685817 -0.657546 -0.648846 -0.594228 -0.571070 -0.560367 -0.558709 -0.518778 -0.477932 -0.461179 -0.459409 -0.433295 -0.411085 -0.399785 -0.387564 -0.380266 -0.377754 -0.372828 -0.364776 -0.363691 -0.337319 -0.331048 -0.313146 -0.311858 -0.304412 -0.303767 -0.290585 -0.266001 -0.236395 -0.232834 -0.211798 -0.205754 -0.202262 -0.117383 -0.098012 -0.083433 -0.055393 -0.045448 -0.001293 0.015748 0.040683 0.079871 0.084815 0.096845 0.111997 0.115089 0.120413 0.128424 0.135428 0.137720 0.145445 0.147562 0.172911 0.186122 0.209383 0.210984 0.228850 0.230120 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15.956568 15.955481 15.954026 15.956845 15.953788 15.953517 15.954827 15.953251 15.953965 15.954650 15.955372 18.397409 18.395699 18.395729 17.457416 17.462594 17.479933 17.455210 17.455447 17.462750 17.462874 17.476772 17.476991 1.470774 1.509790 1.685698 1.674633 1.959432 1.635031 1.974297 1.781592 1.847029 1.578169 1.561702 2.311819 1.553392 1.366835 1.225093 1.182426 1.121015 1.320240 1.313909 1.346752 1.289024 1.500575 1.226743 1.296483 1.340195 1.365220 1.427984 1.514811 1.544266 1.819851 1.369330 1.586418 1.298050 1.220415 1.778660 1.736747 1.974635 1.564550 2.446150 2.024413 2.029992 1.488819 1.734878 1.949738 1.796714 1.599688 1.388381 1.221101 1.249755 1.299468 1.270590 1.377983 1.483769 1.093674 1.511980 1.249874 1.193362 1.316524 1.272609 1.147338 1.229584 1.192513 1.302869 1.244693 1.386936 1.718517 1.375427 1.181466 1.316022 1.716306 1.919023 1.827703 1.572664 1.623130 1.368617 1.786542 1.613442 2.423196 2.110688 1.552109 1.494893 2.180768 1.636469 1.858089 1.918948 1.904375 1.641856 2.593849 2.316234 2.236572 1.950650 2.172013 2.144344 2.096536 2.492640 2.022913 2.563815 2.462472 2.412434 2.143173 2.513293 2.213562 2.329704 2.264366 2.359587 2.702123 2.786277 3.443415 2.419869 2.670228 2.312964 2.888435 2.694214 2.123914 2.742448 2.134770 2.739005 2.425520 2.987836 2.955267 3.001390 3.040630 3.036696 3.059753 2.932346 3.145564 3.121942 2.673970 2.665434 2.716489 2.751954 2.732932 3.228640 2.784645 3.080735 2.663811 2.859142 2.657831 2.846250 2.934840 13.825531 13.822139 13.839351 13.854136 13.881793 13.858242 13.874243 13.873029 13.898399 29.581265 29.679002 29.690380 57.412518 57.405727 57.409926 57.405134 57.409316 57.392943 57.404857 57.400836 57.395744 57.396449 57.392023 57.375619 494.976532 495.067287 495.203253 1.650798933511D+03 PT1189.500S 2017-07-20T00:25:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S S C C C C C C C C C C C C H H H H H H H H H H 0.093007 0.092991 -0.052010 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0.33447 -0.16274 -0.13899 0.39459 -0.91358 -1.70754 -1.20655 -0.49161 1.49450 0.92636 1.28405 0.36631 1.30798 0.29460 -0.14947 2.20350 -2.18196 0.05080 0.01619 -0.03940 -0.01237 -0.01036 -0.02175 -0.03186 -0.00835 -0.06231 -0.00022 -0.01029 -0.07107 -0.04487 0.10012 -0.09195 0.00908 -0.03097 -0.02063 -0.01641 -0.03311 -0.00989 0.06986 -0.05552 0.03431 -0.00012 -0.00202 -0.01424 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74118 1.22713 0.98027 1.00696 1.09320 0.92434 1.79669 1.79545 1.79875 0.21193 0.21244 0.21163 0.66328 0.63993 0.69252 0.64767 0.66269 0.64210 0.74118 1.22713 0.98027 1.00696 1.09320 0.92434 1.79670 1.79544 1.79876 0.21193 0.21244 0.21163 0.66337 0.63975 0.69260 0.64780 0.66245 0.64223 0.74125 1.22704 0.98125 1.00647 1.11019 0.92077 1.79209 1.78594 1.81083 0.21314 0.21339 0.20979 0.59075 0.51984 0.84721 0.66439 0.46175 0.97031 1.17437 0.81377 0.74664 0.54674 0.89074 0.90270 0.78997 -0.11491 -0.00951 0.17973 1.17440 0.81384 0.75204 0.40770 0.87639 0.91004 0.78684 -0.15224 -0.19212 0.18447 1.17440 0.81384 0.75204 0.40770 0.87637 0.91005 0.78685 -0.15226 -0.19203 0.18443 1.17437 0.81382 0.75548 0.44688 0.89726 0.92733 0.77550 -0.30398 -0.06786 0.17108 1.17434 0.81406 0.70864 0.92346 0.85683 0.95778 0.82333 0.13447 0.35307 0.18091 1.17434 0.81406 0.70864 0.92347 0.85679 0.95780 0.82336 0.13442 0.35310 0.18093 1.17441 0.81399 0.75612 0.55012 0.91148 0.92964 0.76481 0.09242 0.12728 0.24699 1.17441 0.81399 0.75611 0.55012 0.91147 0.92963 0.76483 0.09245 0.12720 0.24699 1.17439 0.81398 0.75451 0.56685 0.92422 0.92291 0.76513 0.17954 0.09737 0.23903 1.17439 0.81398 0.75451 0.56686 0.92423 0.92290 0.76513 0.17957 0.09734 0.23902 1.17438 0.81411 0.75334 0.53498 0.90811 0.94309 0.76641 0.04883 0.10353 0.22031 1.17438 0.81411 0.75334 0.53498 0.90810 0.94310 0.76641 0.04878 0.10358 0.22031 0.51202 0.19662 0.51063 0.19240 0.51063 0.19239 0.51202 0.19662 0.51657 0.25398 0.51657 0.25398 0.51610 0.24063 0.51610 0.24063 0.51558 0.24851 0.51558 0.24851 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 S S S C C C C C C C C C C C C H H H H H H H H H H 0.051831 0.051826 -0.066407 0.079769 0.438638 0.438611 0.410138 -0.926906 -0.926912 -0.367253 -0.367203 -0.437930 -0.437929 -0.267095 -0.267102 0.291364 0.296971 0.296975 0.291365 0.229445 0.229447 0.243268 0.243268 0.235912 0.235911 0.00000 1.39488929e+00 1.09117981e-04 -8.79118854e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5455 0.0003 -2.2345 4.1909 -112.9966 -98.3910 -114.1963 -0.0014 9.2482 0.0017 -4.4686 10.1370 -5.6684 -0.0014 9.2482 0.0017 294.0836 0.0486 -39.3300 93.2787 0.0149 -11.9040 65.9229 0.0157 -20.0386 0.0013 -3836.9394 -1805.1784 -339.8537 -0.1041 173.3594 -0.1236 0.0699 102.5217 0.0417 -957.6602 -705.1449 -405.1769 0.0268 66.6282 -0.0334 0 -1656.5940404 5.38E-9 1.846E-4 -3.3223038,7.5365991,-4.2142952,-0.0010457,6.8757795,0.0012542 C01[X(C12H10S3)] 1.3948893 0.0001091 -0.8791189 @ -0.000166725 0.000350670 0.000237872 -0.000166977 -0.000352256 0.000237433 0.000072457 0.000001068 0.000082513 -0.000004813 -0.000001162 0.000263081 -0.000198521 0.000069547 0.000205963 -0.000199113 -0.000067255 0.000204605 0.000068969 -0.000000743 -0.000063556 0.000352686 0.000095911 -0.000639138 0.000353019 -0.000096076 -0.000637265 0.000356453 -0.000162900 0.000043291 0.000355503 0.000162254 0.000042725 -0.000048755 0.000262932 -0.000001874 -0.000048419 -0.000261248 -0.000001932 -0.000293015 -0.000043589 -0.000097731 -0.000291875 0.000042882 -0.000097548 -0.000001020 -0.000206660 0.000093394 -0.000089108 -0.000024654 0.000029512 -0.000089217 0.000024608 0.000029450 -0.000001411 0.000206593 0.000092713 -0.000017702 0.000028282 -0.000024236 -0.000017726 -0.000028224 -0.000024137 -0.000012802 -0.000089432 -0.000008497 -0.000012898 0.000089313 -0.000008341 0.000050520 0.000017050 0.000021125 0.000050492 -0.000016911 0.000020577 240.32339999999988 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:25SSSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s1s5;s2s6;s5;s6;s7;s7;s10s12;s11s13;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000144737 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10S3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.32339999999988 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:25SSSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s1s5;s2s6;s5;s6;s7;s7;s10s12;s11s13;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23007.inp" -scrdir="/scratch/" chk=000144737-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 000144737 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 32 32 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000651 0.000188 0.007490 0.002440 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.973685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1254.8693495297 194 436 194 65 65 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 25 25 25 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 0 240.32339999999988 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:25SSSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s1s5;s2s6;s5;s6;s7;s7;s10s12;s11s13;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.556975 0.000000 2.269164 2.269178 0.000000 3.789471 3.789710 4.597512 0.000000 2.872327 4.193778 4.228556 1.461769 0.000000 4.193451 2.872353 4.228480 1.461763 2.624720 0.000000 4.973537 4.973805 5.970583 1.466882 2.485378 2.485373 0.000000 1.935455 3.906191 3.207242 2.671543 1.513368 3.284036 3.940160 0.000000 3.906051 1.935457 3.207280 2.671550 3.284047 1.513372 3.940166 3.236398 0.000000 3.555069 5.500415 5.352988 2.480816 1.410446 3.871301 2.802970 2.435270 4.685855 0.000000 5.499970 3.554910 5.352821 2.480814 3.871306 1.410448 2.802966 4.685846 2.435267 4.952006 0.000000 5.372233 6.128125 6.799252 2.530625 2.861468 3.821040 1.433095 4.360025 5.188123 2.414557 4.234164 0.000000 6.127723 5.372354 6.799162 2.530623 3.821043 2.861466 1.433091 5.188112 4.360029 4.234165 2.414555 2.443064 0.000000 4.795540 6.359954 6.552220 2.913726 2.492633 4.369099 2.455126 3.791456 5.500151 1.419655 5.129130 1.389365 3.730286 0.000000 6.359467 4.795459 6.552046 2.913725 4.369105 2.492632 2.455124 5.500141 3.791452 5.129133 1.419651 3.730288 1.389368 4.905603 0.000000 2.467797 3.540066 2.870432 2.971670 2.234225 3.121789 4.377823 1.095731 2.657448 3.367045 4.506226 5.038019 5.459541 4.651580 5.524703 0.000000 2.444688 4.955918 3.943083 3.511472 2.151871 4.283014 4.610489 1.101954 4.257189 2.497954 5.666853 4.752270 5.945481 3.905862 6.394283 1.774203 0.000000 4.955823 2.444668 3.943207 3.511423 4.282959 2.151870 4.610429 4.257171 1.101956 5.666767 2.497997 5.945397 4.752239 6.394184 3.905875 3.551079 5.224721 0.000000 3.540037 2.467813 2.870537 2.971603 3.121697 2.234220 4.377752 2.657415 1.095730 4.506102 3.367084 5.459436 5.037987 5.524573 4.651596 1.811062 3.551059 1.774204 0.000000 3.497151 6.063703 5.502777 3.467222 2.156524 4.770379 3.899845 2.548886 5.368638 1.096902 5.946704 3.400506 5.330691 2.168131 6.208123 3.551346 2.163274 6.381284 5.010472 0.000000 6.063240 3.496803 5.502565 3.467218 4.770380 2.156524 3.899841 5.368625 2.548871 5.946702 1.096902 5.330691 3.400507 6.208120 2.168130 5.010592 6.381365 2.163372 3.551416 6.898231 0.000000 6.411805 7.026058 7.832324 3.507953 3.957383 4.663578 2.178231 5.455627 6.104985 3.420865 4.815454 1.096155 2.620744 2.166274 4.008918 6.123888 5.819306 6.781032 6.457702 4.320164 5.887651 0.000000 7.025661 6.411955 7.832244 3.507953 4.663582 3.957381 2.178230 6.104976 5.455631 4.815457 3.420863 2.620746 1.096155 4.008917 2.166276 6.457805 6.781118 5.819269 6.123850 5.887653 4.320166 2.319525 0.000000 5.516823 7.386065 7.436168 4.007899 3.472007 5.463505 3.455780 4.617316 6.577370 2.185127 6.192607 2.169852 4.612131 1.094470 5.870000 5.537148 4.531864 7.480622 6.552703 2.491705 7.278546 2.519713 4.698391 0.000000 7.385524 5.516648 7.435946 4.007898 5.463511 3.472008 3.455778 6.577360 4.617312 6.192611 2.185126 4.612133 2.169854 5.869999 1.094471 6.552847 7.480733 4.531899 5.537185 7.278550 2.491708 4.698392 2.519714 6.779804 0.000000 C12H10S3 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 0 240.32339999999988 AuxInfo=1/0/N:14,15,12,13,10,11,8,9,7,5,6,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3/rA:25SSSC3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s1s5;s2s6;s5;s6;s7;s7;s10s12;s11s13;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6605053 0.3702590 0.2529600 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= 7503 NPrTT= 36388 LenC2= 6761 LenP2D= 21681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.29D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1656.36758246879 -1655.57263580085 0.794946667943 -1655.07264652641 0.499989274436 -1652.94583622806 2.126810298357 -1652.94592865714 -0.000092429082 -1652.39381858631 0.552110070823 -1652.59942636137 -0.205607775053 -1646.51573821623 6.083688145134 -1656.36547372297 -9.849735506737 -1656.19068109453 0.174792628440 -1656.54369884957 -0.353017755040 -1656.58304760115 -0.039348751583 -1656.59275624285 -0.009708641698 -1656.59390003211 -0.001143789255 -1656.59404104922 -0.000141017113 -1656.59406601883 -0.000024969605 -1656.59407738779 -0.000011368963 -1656.59407812990 -0.000000742108 -1656.59407846740 -0.000000337506 -1656.59407848531 -0.000000017910 -1656.59407848627 -0.000000000959 -1656.59407848644 -0.000000000166 -1656.59407848646 -0.000000000027 -1656.59407849 23 1.650798813852e+03 -6.420563026857e+03 1.858300784989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739562. IVT= 134152 IEndB= 134152 NGot= 939524096 MDV= 760491875 LenX= 760491875 LenY= 760453798 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= 18915 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182613040. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.08D-14 1.28D-09 XBig12= 9.57D+02 1.63D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.08D-14 1.28D-09 XBig12= 4.56D+02 4.81D+00. 75 vectors produced by pass 2 Test12= 1.08D-14 1.28D-09 XBig12= 3.25D+00 3.44D-01. 75 vectors produced by pass 3 Test12= 1.08D-14 1.28D-09 XBig12= 4.08D-03 9.93D-03. 67 vectors produced by pass 4 Test12= 1.08D-14 1.28D-09 XBig12= 1.25D-06 1.18D-04. 12 vectors produced by pass 5 Test12= 1.08D-14 1.28D-09 XBig12= 6.74D-11 8.71D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.28D-09 XBig12= 9.22D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.704 0.006 232.594 8.988 -0.002 94.788 505.290 0.028 626.969 34.839 0.002 178.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.800S 2017-07-22T01:01:25.000+02:00 -88.12558 -88.10738 -88.10738 -9.94306 -9.94305 -9.94074 -9.93718 -9.93715 -9.93131 -9.91926 -9.91925 -9.91878 -9.91877 -9.91780 -9.91779 -7.72298 -7.70610 -7.70606 -5.74704 -5.74395 -5.73042 -5.73030 -5.73029 -5.72526 -5.72526 -5.71466 -5.71465 -0.81094 -0.76957 -0.75474 -0.72025 -0.71563 -0.68582 -0.65755 -0.64885 -0.59423 -0.57107 -0.56037 -0.55871 -0.51878 -0.47793 -0.46118 -0.45941 -0.43329 -0.41108 -0.39979 -0.38756 -0.38027 -0.37776 -0.37283 -0.36478 -0.36369 -0.33732 -0.33105 -0.31315 -0.31186 -0.30442 -0.30377 -0.29059 -0.26600 -0.23639 -0.23284 -0.21180 -0.20576 -0.20226 -0.11739 -0.09802 -0.08344 -0.05539 -0.04545 -0.00129 0.01575 0.04068 0.07987 0.08481 0.09684 0.11199 0.11509 0.12041 0.12842 0.13542 0.13773 0.14544 0.14756 0.17291 0.18612 0.20940 0.21097 0.22880 0.23014 0.24456 0.24516 0.25812 0.26708 0.27180 0.29067 0.30028 0.30358 0.31312 0.32501 0.32654 0.33496 0.33811 0.34687 0.35760 0.36893 0.36916 0.38003 0.38065 0.38665 0.39676 0.40304 0.40828 0.42808 0.43122 0.43639 0.43878 0.44176 0.45898 0.47989 0.49620 0.49698 0.51496 0.51913 0.53132 0.54583 0.55932 0.56749 0.59066 0.59583 0.59636 0.61301 0.61668 0.62845 0.63181 0.64297 0.64699 0.68873 0.71519 0.72322 0.75499 0.78148 0.78955 0.81198 0.85893 0.90671 0.92407 0.93704 0.95162 0.97183 0.98518 0.99458 1.00370 1.03213 1.06710 1.11077 1.13738 1.14436 1.17966 1.21105 1.22777 1.23664 1.26578 1.26763 1.33663 1.41663 1.46278 5.04608 5.05330 5.09544 5.11712 5.12548 5.13470 5.15438 5.15785 5.21839 7.22185 7.28664 7.41154 22.26822 22.47830 22.54711 22.58813 22.59800 22.60688 22.61138 22.67419 22.68670 22.71338 22.76494 22.77439 191.42542 191.50814 191.64056 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 S S S C C C C C C C C C C C C H H H H H H H H H H 0.051803 0.051800 -0.066383 0.079738 0.438709 0.438683 0.410045 -0.926888 -0.926894 -0.367273 -0.367224 -0.437912 -0.437910 -0.267112 -0.267119 0.291370 0.296972 0.296976 0.291370 0.229441 0.229442 0.243264 0.243264 0.235918 0.235918 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 S S S C C C C C C C C C C C C 0.051803 0.051800 -0.066383 0.079738 0.438709 0.438683 0.410045 -0.338546 -0.338547 -0.137832 -0.137782 -0.194647 -0.194646 -0.031194 -0.031201 0.00000 -1.43290643e+00 1.32278491e-05 8.15469381e-01 2.38703863e+02 6.10115119e-03 2.32594217e+02 8.98779653e+00 -2.19566283e-03 9.47880685e+01 -8.6816 -8.0919 -0.0021 0.0018 0.0030 10.3628 31.9963 84.2199 121.1152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.9425 84.2195 121.1145 141.5008 154.5357 173.0496 200.9447 248.0449 288.9658 320.0202 354.6634 365.4248 403.5425 443.9597 475.8435 485.1050 494.1107 518.3062 538.4894 560.5688 591.3248 629.9933 662.2499 677.6008 778.3065 779.5010 786.3323 810.0606 851.8284 855.4749 875.4496 915.0827 934.9229 981.4754 982.0633 994.3461 1022.1185 1097.3764 1105.9098 1129.4461 1148.0604 1176.2246 1178.5954 1211.5540 1228.9523 1238.6454 1252.6424 1268.0780 1378.9688 1380.2229 1388.6975 1427.5281 1440.7149 1455.4276 1487.7147 1523.2724 1582.3135 1605.3065 1618.9684 3047.8828 3050.4289 3120.6782 3121.0422 3129.5968 3132.4175 3138.3895 3152.1248 3162.3668 3163.6806 8.6796 7.4152 5.6218 8.3835 6.9808 6.8845 18.0476 3.7556 6.2419 2.4688 3.7067 17.4659 22.5113 4.2725 3.3212 4.8536 5.8387 3.0315 5.2461 5.9491 5.1357 4.4016 4.3728 2.8378 1.3446 4.2661 1.8737 4.7669 2.4801 1.6627 1.8121 1.3916 1.4685 3.7446 1.3593 1.4074 3.4421 1.7373 1.2637 2.0432 1.2760 1.3080 1.1971 1.2004 1.1456 1.5518 2.2527 2.4497 2.7928 4.0847 3.3836 1.9120 1.2344 2.0093 1.1014 4.8612 6.2241 5.7089 6.0690 1.0650 1.0670 1.0880 1.0878 1.0907 1.0895 1.1011 1.0942 1.0998 1.0996 0.0052 0.0310 0.0486 0.0989 0.0982 0.1215 0.4294 0.1361 0.3071 0.1490 0.2747 1.3742 2.1599 0.4962 0.4431 0.6730 0.8399 0.4798 0.8963 1.1014 1.0580 1.0293 1.1299 0.7677 0.4799 1.5273 0.6826 1.8430 1.0603 0.7169 0.8182 0.6866 0.7563 2.1253 0.7724 0.8199 2.1187 1.2327 0.9106 1.5357 0.9909 1.0662 0.9798 1.0382 1.0194 1.4028 2.0826 2.3209 3.1289 4.5847 3.8446 2.2957 1.5096 2.5077 1.4363 6.6458 9.1815 8.6680 9.3722 5.8288 5.8499 6.2427 6.2431 6.2942 6.2986 6.3901 6.4056 6.4801 6.4842 0.1653 0.6524 0.1431 0.4252 0.2319 3.0115 1.1719 0.0003 7.2744 9.2166 2.2679 17.0357 0.3721 0.0281 0.0582 0.4120 0.0042 2.5293 10.3024 1.6599 0.0000 22.6531 0.9619 0.2760 0.0086 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