Gaussian 09 GINC-KIMIK2133 CBGUSER 000019526 EM64L-G09RevD.01 27-Apr-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 126.17949999999999 0 1 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16SS1NCCC3CHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9626.inp" -scrdir="/scratch/" chk=000019526.chk nprocshared=8 mem=31GB #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 000019526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 6 7 6 4 5 6 8 9 10 11 12 13 14 15 16 1.7772 1.8087 1.6899 1.465 1.4661 1.409 1.0896 1.0945 1.0948 1.0948 1.0907 1.094 1.0932 1.0932 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 1 1 2 1 1 1 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 2 3 3 14 15 16 15 16 16 99.0607 113.6246 122.3813 123.9935 113.9763 108.3411 108.4786 108.5549 108.1643 109.2526 109.6201 112.624 108.1831 107.5409 109.219 109.6137 117.487 116.7883 125.7238 109.2087 110.6962 110.5895 108.4881 108.5506 109.2529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 2 3 14 15 16 8 9 10 8 9 10 11 12 13 11 12 13 1 2 1 2 -89.678 90.0081 -177.1861 63.4342 -57.7948 -173.0424 66.0044 -52.4884 6.6812 -114.272 127.2352 -30.6022 -150.2851 88.4055 149.6794 29.9964 -91.313 -179.6487 0.0083 0.0459 179.7029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 16 16 16 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= 2346 NPrTT= 10903 LenC2= 2252 LenP2D= 7526. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.35D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00081 0.00229 0.00870 0.01144 0.01749 0.05889 0.07246 0.07488 0.07513 0.07591 0.09907 0.10435 0.12144 0.14464 0.15490 0.15927 0.15991 0.16149 0.16215 0.16329 0.16388 0.17116 0.23467 0.24096 0.25400 0.29528 0.33933 0.34220 0.34261 0.34325 0.34424 0.34452 0.34640 0.34837 0.34914 0.35325 0.36005 0.36644 0.49399 0.57452 0.61441 RFO step: Lambda=-6.07562070D-08. 1 2 3 0.00170753 0.00000263 0.00000000 0.00000312 0.00000180 0.00000180 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3.51703 3.53669 3.22960 2.79172 2.79660 2.59890 2.07921 2.09053 2.09007 2.08027 2.08930 2.09029 2.08262 2.07691 2.07699 1.75731 2.02947 2.12034 2.13337 1.90026 1.92287 1.92030 1.90690 1.90909 1.90432 1.89709 1.93779 1.94121 1.89678 1.89824 1.89189 2.13587 1.95198 2.19533 1.83366 1.91406 1.91316 1.94389 1.94426 1.91326 0.00819 -3.13483 -3.13236 1.05987 -1.04142 -3.10897 1.08333 -1.01697 0.02725 -2.06363 2.11925 -0.05544 -2.14094 2.03394 3.09157 1.00607 -1.10224 -3.12864 0.01147 0.00726 -3.13582 0.00004 -0.00005 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00009 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00009 0.00003 0.00006 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00026 -0.00024 -0.00004 -0.00005 0.00002 -0.00009 -0.00001 0.00002 -0.00002 -0.00006 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00011 0.00024 -0.00002 -0.00024 -0.00004 0.00005 0.00001 -0.00007 0.00011 -0.00006 0.00002 -0.00010 -0.00002 0.00022 0.00000 -0.00012 -0.00017 -0.00003 0.00020 0.00012 -0.00007 0.00014 -0.00007 -0.00006 -0.00004 0.00079 0.00064 -0.00197 -0.00192 -0.00191 0.00015 0.00023 0.00027 0.00037 0.00045 0.00048 0.00017 -0.00005 0.00017 -0.00005 -0.00027 -0.00004 0.00030 0.00014 0.00052 0.00036 0.00030 -0.00004 -0.00002 -0.00001 0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00000 0.00000 0.00001 -0.00002 -0.00007 -0.00014 0.00000 0.00014 -0.00003 -0.00005 0.00002 0.00007 0.00000 -0.00001 -0.00005 0.00006 -0.00005 0.00001 0.00000 0.00003 -0.00012 0.00004 0.00008 -0.00002 -0.00013 0.00012 -0.00002 0.00000 0.00004 -0.00040 -0.00044 -0.00198 -0.00188 -0.00193 -0.00090 -0.00094 -0.00091 -0.00168 -0.00172 -0.00169 -0.00155 -0.00157 -0.00161 -0.00077 -0.00079 -0.00083 0.00022 0.00018 -0.00060 -0.00064 0.00056 -0.00028 -0.00006 -0.00006 0.00005 -0.00014 -0.00002 0.00001 -0.00001 -0.00005 -0.00007 0.00003 0.00001 0.00003 -0.00004 -0.00018 0.00010 -0.00001 -0.00009 -0.00008 0.00000 0.00003 0.00000 0.00011 -0.00007 -0.00003 -0.00004 -0.00007 0.00023 0.00000 -0.00009 -0.00029 0.00001 0.00028 0.00010 -0.00021 0.00026 -0.00008 -0.00007 0.00000 0.00039 0.00020 -0.00396 -0.00381 -0.00384 -0.00075 -0.00071 -0.00064 -0.00131 -0.00127 -0.00120 -0.00138 -0.00162 -0.00144 -0.00081 -0.00105 -0.00087 0.00052 0.00032 -0.00008 -0.00028 3.51759 3.53642 3.22954 2.79166 2.79665 2.59876 2.07919 2.09054 2.09007 2.08022 2.08924 2.09033 2.08264 2.07695 2.07695 1.75713 2.02957 2.12032 2.13328 1.90018 1.92288 1.92033 1.90691 1.90920 1.90425 1.89705 1.93776 1.94114 1.89701 1.89824 1.89180 2.13558 1.95200 2.19561 1.83376 1.91385 1.91342 1.94380 1.94419 1.91326 0.00858 -3.13463 -3.13631 1.05606 -1.04527 -3.10972 1.08262 -1.01761 0.02594 -2.06490 2.11805 -0.05682 -2.14256 2.03250 3.09075 1.00502 -1.10312 -3.12812 0.01178 0.00719 -3.13609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000024 0.005897 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.008625e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 4 5 5 5 7 7 7 6 7 6 4 5 6 8 9 10 11 12 13 14 15 16 1.8611 1.8715 1.709 1.4773 1.4799 1.3753 1.1003 1.1063 1.106 1.1008 1.1056 1.1061 1.1021 1.0991 1.0991 -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 = 0.0|-DE/DX = 0.0|-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 6 4 4 5 3 3 3 8 8 9 3 3 3 11 11 12 1 1 2 1 1 1 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 5 6 6 8 9 10 9 10 10 11 12 13 12 13 13 2 3 3 14 15 16 15 16 16 100.6863 116.28 121.4864 122.2328 108.8767 110.1726 110.025 109.2574 109.3825 109.1094 108.6951 111.0274 111.2232 108.6774 108.7609 108.3973 122.3763 111.8404 125.7833 105.0609 109.6675 109.6159 111.3765 111.3978 109.6217 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 7 7 6 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 2 3 14 15 16 8 9 10 8 9 10 11 12 13 11 12 13 1 2 1 0.4692 -179.6127 -179.4709 60.7261 -59.6692 -178.1311 62.0701 -58.2683 1.5612 -118.2376 121.424 -3.1765 -122.6667 116.5359 177.1337 57.6436 -63.1539 -179.2577 0.6569 0.4161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.17949999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16SS1NCCC3CHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.964156 0.000000 2.720404 2.760677 0.000000 4.115778 3.183074 1.464958 0.000000 3.052232 4.127113 1.466057 2.452912 0.000000 1.777162 1.689877 1.408979 2.518368 2.538571 0.000000 1.808693 3.672085 3.470842 4.731733 3.682216 2.728015 0.000000 4.432349 2.696769 2.151900 1.089621 3.417088 2.672406 4.996690 0.000000 4.665976 3.844434 2.086389 1.094466 2.737417 3.175708 5.547735 1.773162 0.000000 4.708217 3.987380 2.088362 1.094767 2.634610 3.252099 4.982420 1.769049 1.785086 0.000000 4.046800 4.827911 2.103767 2.518380 1.094813 3.373403 4.776960 3.592723 2.403870 2.606452 0.000000 2.632190 4.405955 2.137576 3.358053 1.090714 2.736448 3.524406 4.240536 3.527719 3.694943 1.762969 0.000000 3.403857 4.578767 2.084948 2.921926 1.093955 3.038998 3.469077 3.832173 3.433409 2.723428 1.784335 1.785343 0.000000 2.401589 4.650424 4.427332 5.749848 4.409709 3.709293 1.093227 6.069596 6.513541 5.975894 5.487771 4.053783 4.144170 0.000000 2.421548 3.365740 3.880068 4.950990 4.412245 2.940339 1.093158 4.983951 5.861188 5.214363 5.487694 4.408309 4.205144 1.774280 0.000000 2.420156 4.026590 3.185607 4.340775 3.182677 2.885943 1.093204 4.735292 5.198994 4.369812 4.242097 3.238496 2.690939 1.775015 1.782749 0.000000 2.0037631 1.5861353 1.0186482 -9.93324 -9.91782 -7.68639 -7.63564 -5.70992 -5.70461 -5.69410 -5.65875 -5.65319 -5.64571 -0.89320 -0.75875 -0.69413 -0.67149 -0.61820 -0.59142 -0.50056 -0.44739 -0.44187 -0.42301 -0.38965 -0.38365 -0.37835 -0.37191 -0.35447 -0.33409 -0.30669 -0.27377 -0.20999 -0.19531 -0.16177 -0.07359 0.02950 0.04059 0.06211 0.06967 0.09088 0.11657 0.13263 0.13458 0.14298 0.14904 0.16453 0.16988 0.18194 0.19845 0.21200 0.22960 0.24231 0.25658 0.26186 0.27000 0.30127 0.33358 0.34606 0.36322 0.38597 0.41073 0.43705 0.51172 0.54860 0.55125 0.57978 0.60050 0.62463 0.64336 0.66302 0.70659 0.78553 0.84306 0.86271 0.88093 0.93249 0.97656 1.02790 1.04187 1.07004 1.08411 1.09633 1.10941 1.13749 1.15078 1.23896 1.36032 5.13949 5.14451 5.16089 5.17692 5.20699 5.21178 7.35404 7.50177 22.41365 22.51906 22.56169 22.56731 31.44379 191.58079 191.76557 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 O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08199 -88.03317 -14.06034 -9.99079 -9.93981 -9.93324 -9.91782 -7.68639 -7.63564 -5.70992 -5.70461 -5.69410 -5.65875 -5.65319 -5.64571 -0.89320 -0.75875 -0.69413 -0.67149 -0.61820 -0.59142 -0.50056 -0.44739 -0.44187 -0.42301 -0.38965 -0.38365 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7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74101 1.22739 0.97707 1.00817 1.07695 0.82407 1.79402 1.80912 1.79460 0.21146 0.20904 0.21160 0.64604 0.83982 0.65117 0.42323 0.77074 0.49316 0.74104 1.22737 0.97737 1.00954 1.06493 0.87505 1.80915 1.78965 1.79742 0.21000 0.21327 0.21237 0.82722 0.57539 0.66645 0.92155 0.27901 0.74120 1.15926 0.83114 0.82986 0.63705 0.96684 0.95434 1.12963 0.04475 0.02266 0.37404 1.17422 0.81436 0.73728 0.68608 0.79567 0.97543 0.93780 0.09197 0.21981 0.18943 1.17421 0.81437 0.73623 0.68664 0.97708 0.76540 0.96760 0.20716 0.06253 0.22240 1.17457 0.81413 0.76682 0.65805 0.83615 0.92384 0.76513 0.21481 0.17743 0.27906 1.17420 0.81437 0.72422 0.81048 0.93301 0.96246 0.84062 0.21601 0.25306 0.13782 0.50675 0.21242 0.51417 0.24516 0.51545 0.25122 0.51505 0.25101 0.50881 0.21789 0.51517 0.24756 0.50880 0.22529 0.50786 0.20470 0.51221 0.23236 2.1625 -4.4358 1.7400 5.2327 -51.4541 -62.5293 -58.8136 1.1119 -3.0935 0.1578 6.1449 -4.9303 -1.2146 1.1119 -3.0935 0.1578 38.5569 -48.8119 11.0269 16.0443 -18.6392 11.7029 14.5560 -12.5257 4.8703 1.0102 -782.8487 -663.2120 -179.6698 17.0046 -33.9822 -4.4024 1.1274 -18.5567 -3.6570 -246.2534 -171.6000 -137.0681 2.6699 -9.7607 -3.0565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.17949999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16SS1NCCC3CHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.129060 0.000000 2.694373 2.749695 0.000000 4.121320 3.148765 1.477315 0.000000 2.896337 4.119538 1.479897 2.511680 0.000000 1.861134 1.709029 1.375279 2.489211 2.500512 0.000000 1.871537 3.148320 4.135761 5.362088 4.694506 2.873719 0.000000 4.389972 2.549000 2.108275 1.100271 3.434947 2.555165 5.277327 0.000000 4.708623 3.870668 2.129188 1.106260 2.805115 3.201184 6.010578 1.799249 0.000000 4.706873 3.912532 2.127148 1.106019 2.774297 3.217662 6.028751 1.800445 1.802277 0.000000 3.994423 4.857045 2.108621 2.503612 1.100829 3.383708 5.774395 3.581433 2.524468 2.513943 0.000000 2.751917 4.459439 2.141647 3.271045 1.105612 2.818879 4.551254 4.117850 3.327877 3.743753 1.792685 0.000000 2.828497 4.490603 2.144482 3.234419 1.106135 2.857499 4.630390 4.078255 3.743507 3.239857 1.794048 1.793838 0.000000 2.406061 4.249325 4.981998 6.301558 5.296015 3.825552 1.102077 6.308573 6.918302 6.927188 6.395619 5.025654 5.107188 0.000000 2.468833 2.970728 4.337578 5.428295 5.055483 3.042203 1.099056 5.226267 5.951077 6.243197 6.085670 4.818626 5.215105 1.818098 0.000000 2.468154 2.946302 4.332313 5.414865 5.060453 3.031458 1.099096 5.194395 6.209533 5.970994 6.104984 5.141980 4.896931 1.818362 1.796448 0.000000 2.3089744 1.4609325 0.9105474 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= 102 102 103 103 103 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2346 NPrTT= 10903 LenC2= 2244 LenP2D= 7404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.35D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1008.10310286290 -1008.14773109920 -0.044628236304 -1008.20092221147 -0.053191112262 -1008.17627186982 0.024650341644 -1008.21583735559 -0.039565485767 -1008.22300127423 -0.007163918645 -1008.22323387412 -0.000232599881 -1008.22325565806 -0.000021783948 -1008.22325778311 -0.000002125045 -1008.22339569278 -0.000137909668 -1008.22339588507 -0.000000192289 -1008.22339585243 0.000000032636 -1008.22339589246 -0.000000040029 -1008.22339589356 -0.000000001102 -1008.22339589421 -0.000000000647 -1008.22339589423 -0.000000000020 -1008.22339589422 0.000000000007 -1008.22339589 17 1.005407159031e+03 -3.289767610921e+03 8.240737180809e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15889002. IVT= 52486 IEndB= 52486 NGot= 4160749568 MDV= 4145788553 LenX= 4145788553 LenY= 4145777296 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.50809252e-01 -1.74518318e+00 6.84573064e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020464566 -0.017833254 -0.039606100 0.008110124 0.012297711 0.003918813 -0.022677646 0.022148547 -0.009280569 0.001381047 -0.001421425 0.000457280 -0.000023173 -0.000919085 0.000607624 0.039729209 -0.001208843 0.012844993 -0.007604394 -0.004707570 0.023166220 -0.007685642 0.006481783 -0.001001144 0.007967647 -0.000307081 -0.004122184 0.004534147 -0.004084474 0.005779905 0.006203731 -0.000767850 0.000179332 -0.006450165 0.000961472 -0.002360707 -0.001171923 -0.009780913 0.005505782 -0.004107331 -0.002823379 -0.003501346 -0.000158180 0.005824748 0.002384656 0.002417114 -0.003860387 0.005027444 0.039729209 0.011713863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1008.24679870203 -1008.24685035638 -0.000051654345 -1008.24685036565 -0.000000009272 -1008.24687820657 -0.000027840921 -1008.24687804819 0.000000158382 -1008.24687816421 -0.000000116022 -1008.24687836983 -0.000000205618 -1008.24687839369 -0.000000023869 -1008.24687839378 -0.000000000088 -1008.24687839382 -0.000000000042 -1008.24687839382 0.000000000008 -1008.24687839 11 1.005046907237e+03 -3.278653863482e+03 8.187532055170e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15889002. IVT= 52486 IEndB= 52486 NGot= 4160749568 MDV= 4145788553 LenX= 4145788553 LenY= 4145777296 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= 5460 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 O O O O O O O O O O O O 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 -88.097251 -88.030885 -14.056653 -9.993338 -9.943245 -9.932810 -9.917201 -7.698323 -7.632925 -5.721440 -5.716144 -5.708270 -5.656631 -5.648734 -5.644220 -0.893463 -0.738376 -0.687258 -0.667326 -0.616438 -0.585639 -0.494285 -0.446936 -0.432392 -0.414688 -0.384930 -0.378047 -0.374357 -0.357827 -0.348089 -0.334772 -0.304280 -0.284667 -0.210817 -0.188263 -0.176729 -0.048970 -0.003823 0.013838 0.065367 0.079689 0.091982 0.120555 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-0.10699 -0.00302 0.09463 0.03086 -0.05673 -0.01301 0.06957 0.14100 -0.06279 0.03350 -0.00914 -0.06782 -0.14837 -0.08512 0.00292 -0.01076 0.00678 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 N 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74106 1.22733 0.97787 1.00819 1.08392 0.83106 1.78931 1.79795 1.80766 0.21206 0.21117 0.20998 0.58533 0.69069 0.81068 0.35068 0.59617 0.88084 0.74103 1.22738 0.97731 1.00966 1.06100 0.88168 1.80765 1.79055 1.79789 0.21009 0.21326 0.21232 0.80870 0.58507 0.67305 0.89463 0.38012 0.73120 1.15920 0.83116 0.82655 0.64352 0.95575 0.98065 1.13057 0.04141 0.08704 0.33855 1.17426 0.81438 0.73585 0.69917 0.81028 0.92166 0.95398 0.10854 0.18895 0.20817 1.17425 0.81440 0.73440 0.70917 0.96242 0.79817 0.93081 0.20874 0.09129 0.20234 1.17465 0.81421 0.77387 0.61049 0.82695 0.88990 0.77412 0.15906 0.16084 0.26360 1.17430 0.81432 0.72983 0.80842 0.82154 0.91747 0.95037 0.16243 0.19015 0.24254 0.50182 0.22539 0.51028 0.25430 0.51056 0.25532 0.51239 0.25324 0.50733 0.23281 0.50736 0.23347 0.50572 0.25332 0.50343 0.21061 0.50312 0.21028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S N C C C C H H H H H H H H H 0.188052 -0.002587 0.005596 -0.615249 -0.625994 -0.447708 -0.811376 0.272795 0.235421 0.234121 0.234363 0.259868 0.259179 0.240954 0.285961 0.286604 0.00000 7.00022324e-01 -1.01169042e+00 -5.26657346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7793 -2.5715 -1.3386 3.4015 -46.3276 -60.6509 -60.7979 -1.5707 -1.7455 -1.3183 9.5979 -4.7254 -4.8724 -1.5707 -1.7455 -1.3183 22.9768 27.7218 -81.5885 17.0141 6.0143 -20.8903 10.2797 8.8634 -30.9189 2.5840 -899.0818 -557.9338 -256.4223 -4.5775 62.5464 -29.1369 -76.0366 71.6579 -80.3033 -252.4900 -204.9163 -139.0053 -29.2281 26.1441 -7.4329 0 -1008.2468784 4.209E-9 2.896E-5 7.1357757,-3.5132506,-3.6225251,-1.1677723,-1.297752,-0.9801294 C01 [X(C4H9N1S2)] 0.7000223 -1.0116904 -0.5266573 @ -0.000085525 -0.000016329 0.000009718 -0.000045343 -0.000021610 0.000014956 -0.000013427 0.000037496 0.000009074 -0.000011546 0.000002681 0.000032665 0.000005636 -0.000020726 -0.000053798 0.000123389 0.000031271 -0.000026199 0.000062656 -0.000019660 0.000023507 -0.000007983 -0.000002522 -0.000005109 0.000003917 0.000006586 0.000005035 -0.000005352 -0.000005465 -0.000009022 -0.000009439 0.000009904 0.000013151 -0.000004062 0.000006668 0.000019165 -0.000004186 -0.000000095 -0.000003960 -0.000006582 0.000003024 -0.000008102 0.000009538 0.000000189 -0.000009704 -0.000011692 -0.000011411 -0.000011377 126.17949999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16SS1NCCC3CHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000019526 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H9NS2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.17949999999999 0 1 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16SS1NCCC3CHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11717.inp" -scrdir="/scratch/" chk=000019526-Freq.chk nprocshared=8 mem=31GB #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 000019526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 32 14 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 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 0 0 2 0 0 0 0 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 (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| 0.000130 0.000038 0.066849 0.025081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.107182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 446.6068599696 104 228 104 36 36 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.17949999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16SS1NCCC3CHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 3.129060 0.000000 2.694373 2.749695 0.000000 4.121320 3.148765 1.477315 0.000000 2.896337 4.119538 1.479897 2.511681 0.000000 1.861134 1.709029 1.375278 2.489211 2.500511 0.000000 1.871537 3.148321 4.135761 5.362089 4.694506 2.873720 0.000000 4.389971 2.549000 2.108275 1.100271 3.434947 2.555164 5.277327 0.000000 4.708623 3.870668 2.129188 1.106260 2.805115 3.201183 6.010578 1.799248 0.000000 4.706873 3.912532 2.127147 1.106019 2.774297 3.217661 6.028751 1.800445 1.802276 0.000000 3.994424 4.857046 2.108622 2.503613 1.100830 3.383708 5.774396 3.581433 2.524469 2.513942 0.000000 2.751917 4.459439 2.141647 3.271045 1.105611 2.818879 4.551255 4.117849 3.327877 3.743753 1.792685 0.000000 2.828498 4.490604 2.144482 3.234420 1.106136 2.857499 4.630391 4.078255 3.743508 3.239857 1.794049 1.793839 0.000000 2.406061 4.249324 4.981997 6.301558 5.296015 3.825552 1.102076 6.308572 6.918301 6.927188 6.395619 5.025654 5.107188 0.000000 2.468833 2.970728 4.337578 5.428295 5.055482 3.042203 1.099056 5.226266 5.951076 6.243197 6.085670 4.818626 5.215105 1.818098 0.000000 2.468153 2.946302 4.332312 5.414865 5.060452 3.031459 1.099095 5.194395 6.209533 5.970994 6.104984 5.141980 4.896931 1.818362 1.796448 0.000000 C4H9NS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.17949999999999 AuxInfo=1/0/N:4,5,7,6,3,2,1/E:(1,2)/CRV:4.3,6.1/rA:16SS1NCCC3CHHHHHHHHH/rB:;;s3;s3;s1s2s3;s1;s4;s4;s4;s5;s5;s5;s7;s7;s7;/rC:;;;;;;;;;;;;;;;; 2.3089742 1.4609324 0.9105473 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= 2346 NPrTT= 10903 LenC2= 2244 LenP2D= 7404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.35D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1008.11998583041 -1008.13145845645 -0.011472626038 -1008.20013651324 -0.068678056791 -1008.19501965114 0.005116862102 -1008.23829673557 -0.043277084434 -1008.24642527980 -0.008128544226 -1008.24674907502 -0.000323795219 -1008.24679921789 -0.000050142865 -1008.24680734566 -0.000008127774 -1008.24688161598 -0.000074270316 -1008.24688156513 0.000000050850 -1008.24688156480 0.000000000324 -1008.24688175007 -0.000000185264 -1008.24688178402 -0.000000033957 -1008.24688178479 -0.000000000766 -1008.24688178483 -0.000000000039 -1008.24688178483 -0.000000000001 -1008.24688178483 -0.000000000003 -1008.24688178 18 1.005046924759e+03 -3.278653793418e+03 8.187531269049e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15889174. IVT= 52658 IEndB= 52658 NGot= 4160749568 MDV= 4145788381 LenX= 4145788381 LenY= 4145777124 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= 5460 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15875447. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.80D-15 1.96D-09 XBig12= 2.59D+02 1.14D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.80D-15 1.96D-09 XBig12= 8.58D+01 2.03D+00. 48 vectors produced by pass 2 Test12= 4.80D-15 1.96D-09 XBig12= 9.11D-01 1.42D-01. 48 vectors produced by pass 3 Test12= 4.80D-15 1.96D-09 XBig12= 3.74D-04 3.15D-03. 26 vectors produced by pass 4 Test12= 4.80D-15 1.96D-09 XBig12= 1.33D-08 1.82D-05. 5 vectors produced by pass 5 Test12= 4.80D-15 1.96D-09 XBig12= 1.32D-12 1.91D-07. 1 vectors produced by pass 6 Test12= 4.80D-15 1.96D-09 XBig12= 2.25D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 224 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.100 3.297 99.343 0.012 0.229 46.584 186.307 19.876 233.964 -0.051 0.575 70.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT206.600S 2017-04-27T10:42:01.000+02:00 -88.09725 -88.03088 -14.05665 -9.99334 -9.94325 -9.93281 -9.91720 -7.69833 -7.63292 -5.72144 -5.71615 -5.70827 -5.65663 -5.64873 -5.64422 -0.89347 -0.73838 -0.68726 -0.66733 -0.61644 -0.58564 -0.49429 -0.44694 -0.43239 -0.41469 -0.38493 -0.37805 -0.37436 -0.35783 -0.34809 -0.33477 -0.30428 -0.28467 -0.21082 -0.18827 -0.17672 -0.04897 -0.00382 0.01383 0.06537 0.07969 0.09198 0.12055 0.13116 0.13219 0.14102 0.16342 0.16724 0.17351 0.18582 0.18861 0.21200 0.24011 0.25487 0.26571 0.27421 0.28586 0.29917 0.30519 0.33897 0.36229 0.36639 0.42262 0.45568 0.53239 0.53770 0.56856 0.58684 0.60016 0.63765 0.65701 0.69915 0.70858 0.79249 0.81508 0.85165 0.88184 0.88832 1.00551 1.01740 1.04838 1.05854 1.06013 1.09573 1.09844 1.11678 1.17206 1.24272 1.38265 5.12274 5.12665 5.15150 5.20228 5.22700 5.27050 7.33309 7.45047 22.39389 22.51072 22.54943 22.55680 31.46046 191.56505 191.69828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S N C C C C H H H H H H H H H 0.188135 -0.002639 0.005645 -0.615081 -0.626027 -0.447828 -0.811373 0.272750 0.235391 0.234088 0.234356 0.259887 0.259176 0.240949 0.285959 0.286610 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 S S N C C C C 0.188135 -0.002639 0.005645 0.127148 0.127393 -0.447828 0.002145 0.00000 -7.93299665e-01 -1.07784668e+00 3.26171311e-03 1.11100488e+02 3.29675909e+00 9.93428101e+01 1.18158220e-02 2.29423461e-01 4.65841581e+01 -9.0211 -0.0023 -0.0019 -0.0012 5.6356 15.1795 57.3886 82.0987 85.2859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.3360 82.0961 85.2858 112.0099 119.0720 209.1156 249.1340 269.6604 328.0848 386.6565 420.6470 530.7419 537.3405 675.9824 851.7361 951.2475 985.2879 989.2459 1051.0233 1084.3343 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