Gaussian 09 GINC-KIMIK2070 CBGUSER 000142168 EM64L-G09RevD.01 17-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 124.1173 0 1 AuxInfo=1/0/N:6,7,4,5,8,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,8.1/rA:14S1OOC3C3CCC3HHHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25914.inp" -scrdir="/scratch/" chk=000142168.chk nprocshared=4 mem=3GB #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 000142168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 4 8 5 8 5 6 7 9 10 11 12 13 14 1.6527 1.382 1.3717 1.382 1.3717 1.3187 1.4829 1.483 1.0933 1.0946 1.0946 1.0934 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 2 2 5 3 3 4 4 4 4 9 9 10 5 5 5 12 12 13 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 5 6 6 4 7 7 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 99.6736 99.6682 111.7178 117.2864 130.9958 111.7318 117.2727 130.9955 112.3755 110.1975 110.2076 107.8333 107.8426 108.2523 112.3695 110.2052 110.2119 107.8295 107.8313 108.2615 121.3922 121.3992 117.2086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 4 4 8 8 5 5 2 2 6 6 2 2 2 5 5 5 3 3 3 4 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 4 4 8 8 5 5 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 6 1 3 4 7 1 2 3 7 3 7 9 10 11 9 10 11 12 13 14 12 13 14 0.0164 -179.9956 179.9508 -0.0173 0.0004 179.9725 -179.9569 0.0113 -0.0114 -179.9786 -179.9972 0.0356 -179.9925 59.7207 -59.6869 -0.0073 -120.2941 120.2983 -179.9729 59.7439 -59.6827 -0.0072 -120.2904 120.283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 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= 2080 NPrTT= 10338 LenC2= 1979 LenP2D= 7221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.73D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00991 0.00992 0.01821 0.01835 0.02033 0.02198 0.02672 0.07369 0.07383 0.07423 0.07424 0.14117 0.16000 0.16000 0.16000 0.16000 0.16066 0.18145 0.25000 0.25000 0.25000 0.29063 0.34237 0.34288 0.34290 0.34297 0.34311 0.34429 0.34530 0.35140 0.38246 0.44572 0.44769 0.48848 0.50217 0.61896 RFO step: Lambda=-6.58922915D-07. 1 2 3 0.00094947 0.00000166 0.00000000 0.00000228 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3.13875 2.72053 2.66993 2.72052 2.66993 2.57659 2.81394 2.81394 2.08326 2.08788 2.08788 2.08326 2.08788 2.08788 1.89174 1.89174 1.88982 2.03811 2.35526 1.88983 2.03811 2.35525 1.92644 1.93781 1.93781 1.89079 1.89079 1.87849 1.92644 1.93782 1.93780 1.89080 1.89079 1.87848 2.21077 2.21077 1.86164 0.00086 -3.14095 -3.13994 -0.00139 -0.00089 3.14090 3.13995 0.00140 0.00002 3.14136 -3.14130 0.00004 -3.14143 1.04472 -1.04438 -0.00013 -2.09717 2.09692 3.14155 1.04449 -1.04460 0.00023 -2.09683 2.09726 0.00007 0.00002 -0.00008 0.00002 -0.00008 -0.00039 0.00004 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00007 -0.00007 0.00006 -0.00008 0.00003 0.00006 -0.00008 0.00003 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00004 -0.00011 0.00009 0.00006 0.00004 0.00010 -0.00009 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00025 0.00021 0.00032 0.00021 0.00032 0.00056 -0.00006 -0.00006 0.00019 -0.00010 -0.00010 0.00019 -0.00010 -0.00010 0.00008 0.00008 -0.00005 -0.00013 0.00018 -0.00005 -0.00013 0.00018 0.00007 -0.00003 -0.00003 0.00003 0.00003 -0.00007 0.00007 -0.00003 -0.00003 0.00003 0.00003 -0.00008 0.00003 0.00003 -0.00006 -0.00026 -0.00020 -0.00050 0.00043 0.00028 0.00022 0.00049 -0.00044 -0.00002 0.00007 -0.00008 0.00000 -0.00003 -0.00010 0.00003 0.00004 -0.00003 0.00010 0.00004 -0.00002 0.00011 -0.00005 -0.00011 0.00002 0.00008 0.00004 -0.00005 0.00004 -0.00006 -0.00130 0.00017 0.00017 -0.00027 0.00009 0.00009 -0.00027 0.00009 0.00009 -0.00038 -0.00038 0.00029 -0.00055 0.00026 0.00029 -0.00055 0.00026 0.00028 -0.00021 -0.00023 -0.00003 -0.00003 0.00021 0.00028 -0.00023 -0.00020 -0.00003 -0.00002 0.00021 -0.00009 -0.00009 0.00019 -0.00171 -0.00130 -0.00323 0.00273 0.00172 0.00132 0.00323 -0.00273 0.00000 0.00050 -0.00052 -0.00003 -0.00027 -0.00029 -0.00026 0.00029 0.00026 0.00029 0.00023 0.00023 0.00026 -0.00030 -0.00030 -0.00027 -0.00017 0.00024 0.00027 0.00025 0.00027 -0.00075 0.00011 0.00011 -0.00008 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 -0.00030 -0.00030 0.00024 -0.00068 0.00044 0.00024 -0.00068 0.00044 0.00035 -0.00023 -0.00026 0.00001 0.00000 0.00013 0.00035 -0.00026 -0.00023 0.00000 0.00001 0.00013 -0.00006 -0.00006 0.00012 -0.00197 -0.00150 -0.00373 0.00315 0.00200 0.00154 0.00372 -0.00317 -0.00002 0.00056 -0.00061 -0.00003 -0.00030 -0.00039 -0.00023 0.00033 0.00024 0.00039 0.00027 0.00021 0.00037 -0.00035 -0.00041 -0.00025 3.13858 2.72077 2.67020 2.72077 2.67020 2.57585 2.81405 2.81405 2.08318 2.08787 2.08787 2.08318 2.08787 2.08787 1.89145 1.89144 1.89006 2.03743 2.35570 1.89006 2.03743 2.35569 1.92679 1.93758 1.93755 1.89080 1.89079 1.87862 1.92679 1.93756 1.93757 1.89080 1.89080 1.87862 2.21071 2.21071 1.86176 -0.00111 3.14073 3.13952 0.00176 0.00111 -3.14074 -3.13952 -0.00176 0.00000 -3.14126 3.14128 0.00001 3.14146 1.04433 -1.04462 0.00020 -2.09693 2.09731 -3.14136 1.04470 -1.04424 -0.00012 -2.09724 2.09701 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000395 0.000065 0.004647 0.000950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.367897e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 4 8 5 8 5 6 7 9 10 11 12 13 14 1.661 1.4396 1.4129 1.4396 1.4129 1.3635 1.4891 1.4891 1.1024 1.1049 1.1049 1.1024 1.1049 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 4 5 2 2 5 3 3 4 4 4 4 9 9 10 5 5 5 12 12 13 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 5 6 6 4 7 7 9 10 11 10 11 11 12 13 14 13 14 14 2 3 3 108.389 108.3889 108.2789 116.7749 134.9462 108.2791 116.7751 134.9458 110.3766 111.0281 111.0285 108.3344 108.3343 107.6295 110.3767 111.0289 111.0276 108.3347 108.3344 107.6292 126.668 126.6678 106.664 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 8 4 4 8 8 5 5 2 2 6 6 2 2 2 5 5 5 3 3 3 4 4 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 4 4 8 8 5 5 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 5 6 1 3 4 7 1 2 3 7 3 7 9 10 11 9 10 11 12 13 14 12 13 0.0495 180.037 180.0946 -0.0797 -0.0512 -180.0396 -180.0939 0.0804 0.001 -180.0135 180.0168 0.0022 180.0096 59.8579 -59.8387 -0.0072 -120.1589 120.1445 -180.0026 59.8449 -59.8513 0.0129 -120.1396 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:6,7,4,5,8,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,8.1/rA:14S1OOC3C3CCC3HHHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.641000 0.000000 2.641089 2.341800 0.000000 3.710248 1.382039 2.235710 0.000000 3.710167 2.235570 1.381983 1.318700 0.000000 5.041934 2.447055 3.692178 1.482895 2.550210 0.000000 5.041841 3.692124 2.446877 2.550258 1.482951 3.264300 0.000000 1.652700 1.371736 1.371736 2.104474 2.104348 3.519152 3.519021 0.000000 5.860131 3.380624 4.096009 2.151426 2.764206 1.093304 2.941376 4.251354 0.000000 5.308672 2.741078 4.260298 2.125542 3.241589 1.094592 4.003065 3.915081 1.768173 0.000000 5.309104 2.740989 4.260419 2.125653 3.241716 1.094573 4.003475 3.915175 1.768261 1.773900 0.000000 5.860092 4.095983 3.380523 2.764184 2.151471 2.941276 1.093393 4.251284 2.284100 3.674180 3.674809 0.000000 5.309344 4.260384 2.741125 3.241682 2.125660 4.003061 1.094557 3.915258 3.674236 4.876243 4.542500 1.768174 0.000000 5.308425 4.260223 2.740770 3.241672 2.125687 4.003292 1.094481 3.914841 3.674679 4.542300 4.876729 1.768133 1.773900 0.000000 3.4896754 1.2366587 0.9236683 -9.98529 -9.92500 -9.92498 -7.64707 -5.67032 -5.66433 -5.65675 -1.13099 -1.03241 -0.78801 -0.70627 -0.70442 -0.64189 -0.58950 -0.58221 -0.48274 -0.46873 -0.41242 -0.40929 -0.40607 -0.39857 -0.38399 -0.37293 -0.36806 -0.35398 -0.34043 -0.27105 -0.20009 -0.18772 -0.07142 -0.02055 0.03655 0.06141 0.07961 0.08185 0.11141 0.12417 0.12729 0.14816 0.15016 0.16168 0.18766 0.19338 0.20767 0.22728 0.23816 0.27037 0.27599 0.28091 0.29457 0.31527 0.34470 0.36403 0.38152 0.38967 0.39763 0.41411 0.44347 0.53524 0.54666 0.57041 0.59465 0.59843 0.63794 0.69724 0.71282 0.73663 0.77758 0.78060 0.85975 0.88366 0.93610 0.99951 1.00834 1.02073 1.05497 1.08410 1.12380 1.19964 1.22236 1.27646 1.65235 1.74643 5.12941 5.14654 5.20110 7.44059 22.33794 22.38402 22.57426 22.61079 22.68257 41.44407 41.49964 191.69061 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 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 -88.04384 -18.86639 -18.86638 -10.05032 -9.98603 -9.98529 -9.92500 -9.92498 -7.64707 -5.67032 -5.66433 -5.65675 -1.13099 -1.03241 -0.78801 -0.70627 -0.70442 -0.64189 -0.58950 -0.58221 -0.48274 -0.46873 -0.41242 -0.40929 -0.40607 -0.39857 -0.38399 -0.37293 -0.36806 -0.35398 -0.34043 -0.27105 -0.20009 -0.18772 -0.07142 -0.02055 0.03655 0.06141 0.07961 0.08185 0.11141 0.12417 0.12729 0.14816 0.15016 0.16168 0.18766 0.19338 0.20767 0.22728 0.23816 0.27037 0.27599 0.28091 0.29457 0.31527 0.34470 0.36403 0.38152 0.38967 0.39763 0.41411 0.44347 0.53524 0.54666 0.57041 0.59465 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-1.12864 -0.47229 0.10832 0.58379 1.25422 -0.94912 -1.50796 1.01101 -0.30383 0.32523 -0.87385 0.29268 0.41238 -0.01238 -0.00693 0.01744 -0.09390 -0.04685 -0.05870 0.06850 -0.09604 -0.05672 0.01451 -0.03407 -0.01904 -0.00002 -0.00002 0.00007 -0.00018 -0.00016 -0.00004 -0.00004 -0.00025 -0.00027 -0.00001 0.00000 -0.00002 0.00160 -0.00258 0.02902 -0.07381 0.04420 -0.06732 -0.05498 -0.02464 0.04027 -0.07180 -0.07488 -0.03884 0.13793 0.14048 -0.05609 0.07864 0.08799 0.08585 0.01643 0.08169 -0.04649 0.00171 -0.00712 -0.08743 -0.02944 -0.04050 0.01113 -0.00753 -0.04067 -0.07668 -0.09004 -0.01423 -0.03163 -0.03158 -0.06439 0.02623 0.00541 -0.02785 0.00362 0.00942 -0.08794 -0.00096 -0.02240 -0.02113 0.02524 0.07394 -0.00363 -0.05262 -0.01379 0.00998 0.04096 -0.10979 0.06406 0.02332 0.00220 0.03315 0.08513 0.00768 -0.00598 -0.12366 -0.11122 -0.13284 0.18040 0.17044 0.17493 -0.01668 -0.37795 0.73399 0.19408 -0.75623 -0.43563 -0.17374 -0.55753 0.60707 -0.12121 -0.10693 -0.00043 0.00083 -0.00029 0.02416 0.00882 0.01226 -0.00599 0.00648 -0.00012 -0.00484 0.00430 0.00442 0.00009 0.00043 -0.00039 0.00079 0.00028 -0.00071 -0.00020 0.00333 0.00129 -0.00007 -0.00015 0.00011 -0.00855 0.00382 -0.00632 -0.00209 0.00497 -0.02258 -0.01762 -0.00621 0.03143 -0.02600 -0.03391 -0.02212 0.09346 0.07535 -0.03137 0.06318 0.05843 0.04969 0.01780 0.07552 -0.08776 0.00755 -0.04793 -0.22456 0.09708 -0.50589 0.33211 -0.33118 -0.54691 -0.83016 -1.19146 -0.39170 -0.80581 -0.02096 -1.20283 0.38809 -0.25087 -0.16293 -0.21446 0.02549 -0.73000 0.17673 0.02167 -0.40648 0.38484 0.62870 -0.29508 -0.11597 0.08370 0.22150 0.42062 -0.61444 0.15050 0.70394 0.09738 0.32046 0.46717 -0.05534 0.13804 0.00212 0.17328 -0.13526 -0.73083 -1.12815 -0.47085 0.11051 0.58485 -1.25480 -0.95005 1.50887 1.00890 -0.30343 0.32564 -0.87453 0.29221 0.41287 0.01238 -0.00696 0.01743 -0.09384 -0.04678 -0.05874 0.06852 -0.09603 -0.05671 0.01446 -0.03413 -0.01903 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74104 1.22737 0.97747 1.00871 1.07524 0.84502 1.78943 1.81054 1.79680 0.21336 0.20905 0.21229 0.57256 0.85449 0.66076 0.27323 0.92607 0.71894 1.13246 0.85906 0.97187 0.88451 1.03297 1.13714 1.25369 0.12827 0.29268 0.43062 1.13246 0.85906 0.97187 0.88450 1.03300 1.13714 1.25369 0.12823 0.29264 0.43061 1.17426 0.81396 0.76793 0.28105 0.78474 0.92828 0.89306 -0.09246 0.02444 0.21259 1.17426 0.81396 0.76793 0.28110 0.78474 0.92831 0.89306 -0.09245 0.02447 0.21259 1.17412 0.81433 0.72552 0.70291 0.90018 0.91501 0.94983 0.17410 0.19318 0.21680 1.17412 0.81433 0.72552 0.70290 0.90015 0.91500 0.94986 0.17412 0.19318 0.21681 1.17448 0.81391 0.81147 0.42888 0.94330 0.74015 0.83239 0.01718 0.23183 0.23508 0.51103 0.25238 0.50918 0.23529 0.50918 0.23528 0.51100 0.25246 0.50919 0.23527 0.50922 0.23521 6.3152 0.0000 0.0003 6.3152 -58.9861 -53.6272 -53.5454 0.0008 0.0021 -0.0008 -3.5999 1.7591 1.8408 0.0008 0.0021 -0.0008 83.1148 -0.0035 -0.0177 30.3453 -0.0010 -0.0037 15.9363 -0.0016 -0.0041 0.0000 -1182.8119 -419.6768 -68.2178 0.0063 0.0326 0.0086 -0.0059 0.0291 0.0034 -267.4858 -206.7619 -74.6098 0.0003 0.0085 0.0016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:6,7,4,5,8,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,8.1/rA:14S1OOC3C3CCC3HHHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.749139 0.000000 2.749139 2.266546 0.000000 3.931247 1.439641 2.272210 0.000000 3.931245 2.272210 1.439638 1.363474 0.000000 5.221806 2.494263 3.752368 1.489073 2.635336 0.000000 5.221805 3.752368 2.494262 2.635332 1.489073 3.467355 0.000000 1.660957 1.412865 1.412867 2.313457 2.313456 3.696429 3.696431 0.000000 6.062588 3.425524 4.184102 2.139115 2.836962 1.102415 3.169552 4.452374 0.000000 5.467362 2.793886 4.312385 2.149126 3.333186 1.104859 4.210511 4.070405 1.789501 0.000000 5.466920 2.793754 4.312208 2.149131 3.333126 1.104860 4.210402 4.070711 1.789501 1.783491 0.000000 6.062586 4.184099 3.425522 2.836957 2.139115 3.169550 1.102414 4.452373 2.546821 3.914993 3.914976 0.000000 5.466985 4.312227 2.793807 3.333107 2.149137 4.210344 1.104860 4.070761 3.914863 5.083816 4.760552 1.789504 0.000000 5.467295 4.312368 2.793832 3.333202 2.149121 4.210573 1.104860 4.070359 3.915113 4.760964 5.083909 1.789501 1.783489 0.000000 3.2882819 1.1454448 0.8587768 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10338 LenC2= 1973 LenP2D= 7123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.92D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -741.938180793922 -741.986446988448 -0.048266194526 -742.019399482460 -0.032952494012 -741.691807247345 0.327592235114 -742.049709626174 -0.357902378829 -742.080360721729 -0.030651095555 -742.080464514545 -0.000103792816 -742.080513103810 -0.000048589265 -742.080520357462 -0.000007253652 -742.080489756565 0.000030600896 -742.080489509943 0.000000246623 -742.080489824760 -0.000000314817 -742.080489984156 -0.000000159396 -742.080489991853 -0.000000007698 -742.080489992549 -0.000000000696 -742.080489992610 -0.000000000061 -742.080489992624 -0.000000000015 -742.080489992632 -0.000000000007 -742.080489993 18 7.403411606298e+02 -2.619592108700e+03 7.025901649038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 402653184 MDV= 389849632 LenX= 389849632 LenY= 389839191 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48458454e+00 -2.78931093e-06 1.36626724e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.021150187 -0.000006326 -0.000010386 -0.001937872 -0.005737551 -0.000013781 -0.001975272 0.005770846 -0.000024669 0.064161767 0.045222050 -0.000023131 0.064262497 -0.045305920 0.000046182 -0.000757688 0.001030539 0.000033318 -0.000679568 -0.000913791 -0.000065057 -0.109569224 0.000015427 0.000033397 0.003331603 -0.003788059 -0.000008515 0.000265930 0.005599975 0.004705756 0.000264646 0.005593852 -0.004715168 0.003286124 0.003764489 0.000001867 0.000257618 -0.005613068 -0.004717680 0.000239628 -0.005632462 0.004757868 0.109569224 0.024465459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.109695263071 -742.109707293026 -0.000012029955 -742.109705885820 0.000001407206 -742.109709098972 -0.000003213152 -742.109709447600 -0.000000348628 -742.109709452309 -0.000000004709 -742.109709457178 -0.000000004869 -742.109709457214 -0.000000000036 -742.109709457226 -0.000000000012 -742.109709457 9 7.395620193729e+02 -2.594366839538e+03 6.906205386373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 402653184 MDV= 389849632 LenX= 389849632 LenY= 389839191 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 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 -88.056070 -18.850041 -18.850034 -10.052103 -9.994236 -9.993755 -9.931723 -9.931718 -7.658157 -5.681967 -5.674650 -5.668405 -1.080357 -0.978955 -0.779213 -0.703858 -0.702717 -0.633591 -0.570696 -0.569588 -0.454467 -0.453671 -0.418188 -0.405212 -0.400391 -0.392266 -0.383608 -0.365210 -0.349348 -0.335775 -0.331297 -0.270456 -0.202454 -0.199249 -0.070961 -0.034113 0.017340 0.052926 0.060986 0.077997 0.096755 0.115549 0.131382 0.138974 0.147984 0.165393 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2S 14 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74106 1.22734 0.97779 1.00877 1.07979 0.85649 1.78812 1.80945 1.79815 0.21352 0.20915 0.21196 0.55671 0.84094 0.67927 0.25999 0.90338 0.74403 1.13248 0.85914 0.96438 0.90247 0.99262 1.16700 1.23839 0.15125 0.34349 0.45124 1.13248 0.85914 0.96438 0.90247 0.99262 1.16699 1.23839 0.15126 0.34348 0.45124 1.17443 0.81403 0.76900 0.32570 0.74411 0.91710 0.87035 -0.06939 0.00199 0.22125 1.17443 0.81403 0.76900 0.32570 0.74410 0.91711 0.87035 -0.06939 0.00199 0.22125 1.17415 0.81436 0.72482 0.71409 0.89695 0.90379 0.94788 0.17296 0.18168 0.22298 1.17415 0.81436 0.72482 0.71409 0.89696 0.90378 0.94788 0.17297 0.18168 0.22298 1.17469 0.81398 0.81686 0.44706 0.91577 0.71524 0.80811 -0.00133 0.21369 0.23095 0.50638 0.26239 0.50417 0.23887 0.50417 0.23886 0.50638 0.26239 0.50417 0.23886 0.50417 0.23887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O C C C C C H H H H H H 0.094103 -0.202456 -0.202457 0.231422 0.231423 -0.753666 -0.753666 -0.135015 0.231230 0.256959 0.256967 0.231230 0.256966 0.256960 0.00000 2.48461133e+00 -5.80396161e-05 3.92245736e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3153 -0.0001 0.0010 6.3153 -57.0674 -53.0427 -54.0083 0.0002 0.0012 -0.0002 -2.3613 1.6634 0.6979 0.0002 0.0012 -0.0002 85.0634 -0.0060 0.0011 33.8974 -0.0017 -0.0093 17.2621 -0.0016 0.0018 0.0001 -1253.0567 -441.1662 -69.1784 0.0118 -0.0596 0.0120 -0.0006 -0.1269 0.0010 -282.4652 -222.1813 -78.7589 0.0004 -0.0438 0.0039 0 -742.1097095 6.699E-9 1.33E-4 -1.7555538,1.2367123,0.5188415,0.0001836,0.0009162,-0.0001142 C01 [X(C5H6O2S1)] 2.4846113 -0.000058 0.0003922 @ -0.000069259 0.000000144 0.000083199 -0.000072073 0.000038926 0.000126632 -0.000073124 -0.000038910 0.000128871 -0.000013519 -0.000516485 -0.000024332 -0.000011497 0.000517059 -0.000025111 0.000054883 0.000030216 0.000007210 0.000053737 -0.000031248 0.000007102 0.000218373 -0.000000452 -0.000300904 -0.000021768 0.000020371 -0.000000505 -0.000010153 -0.000002814 0.000013149 -0.000012258 -0.000005158 -0.000013322 -0.000021331 -0.000020263 -0.000000905 -0.000012095 0.000004999 -0.000013818 -0.000009916 0.000003614 0.000012734 124.1173 AuxInfo=1/0/N:6,7,4,5,8,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,8.1/rA:14S1OOC3C3CCC3HHHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000142168 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C5H6O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.1173 0 1 AuxInfo=1/0/N:6,7,4,5,8,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,8.1/rA:14S1OOC3C3CCC3HHHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-966.inp" -scrdir="/scratch/" chk=000142168-Freq.chk nprocshared=8 mem=21GB #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 000142168 1 2 3 4 5 6 7 8 9 10 11 12 13 14 32 16 16 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 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 (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| 0.000518 0.000133 0.002065 0.000769 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -7.113606e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.0745865271 100 228 100 34 34 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:6,7,4,5,8,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,8.1/rA:14S1OOC3C3CCC3HHHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 2.749139 0.000000 2.749138 2.266545 0.000000 3.931248 1.439642 2.272210 0.000000 3.931245 2.272210 1.439638 1.363474 0.000000 5.221806 2.494263 3.752368 1.489073 2.635336 0.000000 5.221805 3.752367 2.494263 2.635332 1.489072 3.467355 0.000000 1.660956 1.412865 1.412867 2.313458 2.313456 3.696430 3.696431 0.000000 6.062588 3.425524 4.184102 2.139115 2.836962 1.102415 3.169551 4.452375 0.000000 5.467362 2.793886 4.312384 2.149126 3.333186 1.104858 4.210510 4.070405 1.789501 0.000000 5.466919 2.793754 4.312208 2.149131 3.333126 1.104860 4.210402 4.070711 1.789502 1.783491 0.000000 6.062586 4.184099 3.425523 2.836956 2.139115 3.169550 1.102414 4.452374 2.546821 3.914992 3.914976 0.000000 5.466985 4.312226 2.793808 3.333106 2.149137 4.210344 1.104860 4.070761 3.914863 5.083815 4.760552 1.789504 0.000000 5.467295 4.312367 2.793832 3.333201 2.149120 4.210573 1.104860 4.070359 3.915112 4.760963 5.083908 1.789501 1.783489 0.000000 C5H6O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:6,7,4,5,8,2,3,1/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,5.3,8.1/rA:14S1OOC3C3CCC3HHHHHH/rB:;;s2;s3s4;s4;s5;s1s2s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;; 3.2882826 1.1454448 0.8587768 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= 2080 NPrTT= 10338 LenC2= 1973 LenP2D= 7123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 1.92D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -741.978705887715 -742.025353856737 -0.046647969023 -742.079944709670 -0.054590852933 -742.069634161687 0.010310547983 -742.103330385897 -0.033696224210 -742.109599015730 -0.006268629833 -742.109705397358 -0.000106381628 -742.109728491453 -0.000023094096 -742.109729910054 -0.000001418601 -742.109709321908 0.000020588146 -742.109709450543 -0.000000128635 -742.109709445822 0.000000004721 -742.109709455852 -0.000000010030 -742.109709456820 -0.000000000968 -742.109709456824 -0.000000000004 -742.109709456833 -0.000000000009 -742.109709456840 -0.000000000007 -742.109709457 17 7.395620210792e+02 -2.594366873809e+03 6.906205567459e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727579. IVT= 50142 IEndB= 50142 NGot= 2818572288 MDV= 2805768372 LenX= 2805768372 LenY= 2805757931 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 2818572044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13711834. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.99D-15 2.22D-09 XBig12= 2.92D+02 1.44D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.99D-15 2.22D-09 XBig12= 1.46D+02 3.21D+00. 42 vectors produced by pass 2 Test12= 4.99D-15 2.22D-09 XBig12= 1.15D+00 2.25D-01. 42 vectors produced by pass 3 Test12= 4.99D-15 2.22D-09 XBig12= 1.16D-03 7.51D-03. 31 vectors produced by pass 4 Test12= 4.99D-15 2.22D-09 XBig12= 4.51D-07 1.15D-04. 7 vectors produced by pass 5 Test12= 4.99D-15 2.22D-09 XBig12= 1.59D-10 2.33D-06. 1 vectors produced by pass 6 Test12= 4.99D-15 2.22D-09 XBig12= 1.91D-14 3.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 207 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.068 0.000 71.084 -0.021 0.000 40.859 238.205 0.000 138.493 -0.085 0.001 61.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT175.200S 2017-07-17T23:50:04.000+02:00 -88.05607 -18.85004 -18.85003 -10.05210 -9.99424 -9.99375 -9.93172 -9.93172 -7.65816 -5.68197 -5.67465 -5.66840 -1.08036 -0.97896 -0.77921 -0.70386 -0.70272 -0.63359 -0.57070 -0.56959 -0.45447 -0.45367 -0.41819 -0.40521 -0.40039 -0.39227 -0.38361 -0.36521 -0.34935 -0.33577 -0.33130 -0.27046 -0.20245 -0.19925 -0.07096 -0.03411 0.01734 0.05293 0.06099 0.07800 0.09675 0.11555 0.13138 0.13897 0.14798 0.16539 0.17008 0.17858 0.20890 0.21632 0.22661 0.26604 0.26715 0.27379 0.29381 0.32728 0.33431 0.35449 0.35777 0.38305 0.38834 0.39540 0.42028 0.52652 0.53498 0.55285 0.58940 0.59221 0.62888 0.68897 0.72012 0.73872 0.79254 0.79468 0.84425 0.88348 0.90717 0.99361 1.01247 1.01314 1.06400 1.09018 1.11781 1.20169 1.20730 1.27073 1.59307 1.73299 5.12092 5.13519 5.18968 7.39555 22.31650 22.35704 22.56107 22.60182 22.65241 41.43173 41.50751 191.63606 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O C C C C C H H H H H H 0.094104 -0.202457 -0.202456 0.231421 0.231424 -0.753665 -0.753667 -0.135015 0.231230 0.256959 0.256967 0.231230 0.256966 0.256960 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O C C C C C 0.094104 -0.202457 -0.202456 0.231421 0.231424 -0.008509 -0.008511 -0.135015 0.00000 2.48461181e+00 1.12912715e-06 1.87537084e-04 1.19067995e+02 -4.09655927e-05 7.10837880e+01 -2.06105909e-02 1.77223577e-04 4.08589706e+01 -12.8900 -9.9057 -7.6888 -0.0034 -0.0026 -0.0007 120.9873 128.9510 143.8574 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 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 120.9864 128.9504 143.8563 207.8824 222.1684 233.8606 305.3474 442.9028 473.6062 575.1165 599.2995 609.2834 727.2271 824.8315 882.6175 911.4455 955.8104 1047.8141 1049.8995 1143.3252 1156.1394 1261.5114 1283.7905 1406.9688 1411.7462 1450.8720 1453.3974 1470.1146 1471.2095 1730.6515 2991.4305 2991.7100 3072.9563 3073.4237 3104.3605 3106.4819 2.2166 1.4234 1.0218 4.5533 4.9582 2.4888 4.2553 4.3287 10.2850 5.0779 12.0770 4.8090 5.6525 10.3829 7.5552 3.3699 1.7557 1.4012 1.4654 2.4723 4.0089 10.8852 4.5883 1.3593 1.2320 1.0423 1.0410 1.0443 1.0661 8.4373 1.0371 1.0369 1.0990 1.0987 1.0986 1.0981 0.0191 0.0139 0.0125 0.1159 0.1442 0.0802 0.2338 0.5003 1.3592 0.9896 2.5556 1.0518 1.7613 4.1620 3.4677 1.6494 0.9450 0.9064 0.9517 1.9041 3.1572 10.2063 4.4554 1.5854 1.4466 1.2927 1.2955 1.3297 1.3595 14.8893 5.4678 5.4679 6.1144 6.1148 6.2380 6.2434 1.3188 1.7918 0.0000 0.0000 0.5863 0.0974 1.8292 0.2215 3.4550 0.0000 0.0113 4.9381 6.1066 63.6555 3.4252 25.5305 19.3648 8.3496 0.0000 58.0005 206.8420 429.2539 0.8352 8.1006 23.7256 0.0000 29.6093 12.5246 18.9278 4.7444 18.4029 16.4756 0.0014 19.0811 11.2915 12.9149 16 8 8 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.04 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