Gaussian 09 GINC-KIMIK2030 CBGUSER 000145843 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.14359999999988 0 1 AuxInfo=1/0/N:14,12,13,10,9,11,8,7,5,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7s9;s10;s11s12;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26098.inp" -scrdir="/scratch/" chk=000145843.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 000145843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 14 2 3 4 8 14 7 7 11 9 10 11 15 12 16 13 13 17 18 19 20 21 1.6396 1.4554 1.4565 1.7459 1.4194 1.2549 1.2551 1.4196 1.3949 1.395 1.395 1.087 1.3948 1.0864 1.3949 1.3948 1.0862 1.087 1.0934 1.0935 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 5 5 6 1 1 9 8 8 11 8 8 12 7 7 9 10 10 13 11 11 12 2 2 2 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 14 6 11 11 9 10 10 11 15 15 12 16 16 9 13 13 13 17 17 12 18 18 19 20 21 20 21 21 108.5213 107.3444 104.8116 120.6951 106.6857 107.7129 119.5243 122.0047 119.0011 118.9942 120.032 119.9702 119.9977 119.9942 119.2811 120.7224 120.0066 121.3461 118.6453 120.028 119.9726 119.9993 119.9988 119.9895 120.0116 120.0034 122.0375 117.9591 110.172 110.1606 108.5921 110.0072 108.9328 108.9392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 1 1 1 5 5 6 6 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 7 7 9 9 10 10 17 17 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 8 8 8 8 8 8 14 14 14 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 9 10 9 10 9 10 19 20 21 9 13 9 13 11 15 11 15 12 16 12 16 7 13 7 13 13 17 13 17 12 18 12 18 11 18 11 18 66.3109 -65.6503 -179.9984 89.9236 -89.998 -155.0978 24.9806 -24.1658 155.9127 61.2077 -60.3371 -179.5652 -179.9235 0.0015 0.0589 179.9839 -179.9221 -0.4732 -0.0006 179.4483 179.9298 0.4482 0.0083 -179.4734 179.9172 -0.0077 0.4764 -179.4485 -0.0077 -179.8788 179.4879 -0.3832 -179.9167 0.0314 0.0083 179.9564 -0.0006 -179.9508 179.8704 -0.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4731 LenP2D= 15863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.44D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.01100 0.01428 0.01522 0.01769 0.01952 0.02153 0.02156 0.02156 0.02158 0.02172 0.02201 0.02723 0.09102 0.09651 0.10356 0.10898 0.11352 0.12994 0.13946 0.15696 0.15867 0.15979 0.15998 0.16002 0.16202 0.16307 0.17096 0.19038 0.21104 0.22027 0.23599 0.24928 0.25007 0.25025 0.25140 0.25993 0.27943 0.34405 0.34586 0.34933 0.35166 0.35214 0.35256 0.35823 0.37711 0.42178 0.42297 0.42473 0.46256 0.46471 0.46634 0.49175 0.51379 0.79418 0.81443 0.92972 RFO step: Lambda=-2.97761422D-08. 1 2 0.00046958 0.00000014 0.00000021 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.52859 3.05938 3.06067 3.55470 2.79625 2.43620 2.43402 2.81735 2.64470 2.65429 2.66526 2.06761 2.67303 2.06866 2.66809 2.66592 2.06695 2.06577 2.08829 2.08727 2.08389 1.91604 1.89318 1.65947 2.10980 1.90669 1.92526 1.96389 2.17585 2.05208 2.05526 2.05766 2.05483 2.17051 2.02361 2.14361 2.11587 2.05564 2.10007 2.12738 2.06821 2.07696 2.13801 2.10051 2.08961 2.09307 2.07808 2.07934 2.12575 1.93988 1.94220 1.80745 1.93436 1.91597 1.92012 1.34599 -0.99353 -2.97266 1.52906 -1.63233 -2.78171 0.34008 -0.42296 2.69883 0.97733 -1.18766 3.03344 -3.14082 -0.00262 0.00003 3.13822 3.12333 -0.00290 0.00297 -3.12327 -3.12375 0.00255 -0.00336 3.12295 3.14030 0.00222 -0.01639 3.12872 -0.00145 3.14152 -3.12750 0.01547 3.13835 0.00248 -0.00678 3.14054 0.00627 -3.14120 -3.13669 -0.00098 -0.00001 0.00005 0.00005 -0.00007 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00006 0.00004 -0.00057 0.00006 0.00003 0.00001 0.00000 0.00005 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00015 0.00020 -0.00001 0.00002 0.00008 -0.00015 0.00021 -0.00004 0.00003 0.00000 0.00005 0.00010 -0.00015 0.00005 0.00001 -0.00006 0.00012 -0.00010 -0.00002 -0.00003 -0.00001 0.00005 -0.00001 -0.00003 0.00004 -0.00005 -0.00007 0.00012 -0.00008 -0.00001 -0.00001 0.00002 0.00006 0.00001 0.00033 0.00026 0.00038 -0.00014 -0.00002 -0.00029 -0.00016 -0.00032 -0.00019 0.00027 0.00030 0.00030 -0.00007 -0.00012 -0.00011 -0.00015 0.00004 0.00016 -0.00009 0.00003 -0.00012 -0.00010 0.00002 0.00003 0.00005 0.00009 -0.00007 -0.00002 0.00006 -0.00003 0.00004 -0.00005 0.00002 0.00003 -0.00002 -0.00001 -0.00005 -0.00007 0.00003 0.00002 -0.00002 0.00008 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 0.00010 -0.00008 -0.00004 0.00005 0.00001 -0.00001 0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 -0.00006 0.00004 -0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00007 -0.00007 -0.00007 0.00035 0.00033 0.00037 -0.00011 -0.00006 -0.00009 -0.00004 0.00010 -0.00003 0.00010 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00008 -0.00013 0.00005 0.00000 -0.00013 0.00002 -0.00011 0.00005 -0.00002 -0.00003 0.00004 0.00002 0.00010 0.00012 -0.00005 -0.00003 -0.00011 0.00014 0.00013 -0.00058 0.00006 0.00000 -0.00002 0.00003 0.00004 0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00020 0.00030 -0.00009 -0.00002 0.00013 -0.00014 0.00019 0.00001 -0.00003 0.00002 0.00004 0.00010 -0.00014 0.00005 0.00000 -0.00005 0.00011 -0.00005 -0.00005 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00006 -0.00004 -0.00004 -0.00005 0.00004 0.00008 0.00001 0.00032 0.00027 0.00038 -0.00013 -0.00001 -0.00035 -0.00023 -0.00039 -0.00026 0.00062 0.00063 0.00067 -0.00018 -0.00018 -0.00020 -0.00019 0.00015 0.00013 0.00001 -0.00001 -0.00009 -0.00010 0.00005 0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00008 -0.00001 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00006 -0.00002 -0.00001 3.52848 3.05952 3.06079 3.55412 2.79631 2.43620 2.43401 2.81738 2.64474 2.65432 2.66523 2.06761 2.67300 2.06867 2.66809 2.66590 2.06694 2.06577 2.08826 2.08726 2.08388 1.91584 1.89347 1.65938 2.10977 1.90683 1.92513 1.96408 2.17586 2.05205 2.05528 2.05770 2.05493 2.17037 2.02366 2.14361 2.11582 2.05574 2.10001 2.12733 2.06820 2.07694 2.13804 2.10049 2.08959 2.09311 2.07804 2.07932 2.12581 1.93985 1.94216 1.80740 1.93440 1.91605 1.92012 1.34631 -0.99326 -2.97228 1.52893 -1.63234 -2.78207 0.33985 -0.42335 2.69857 0.97795 -1.18703 3.03411 -3.14101 -0.00280 -0.00017 3.13803 3.12348 -0.00277 0.00298 -3.12327 -3.12384 0.00245 -0.00331 3.12298 3.14026 0.00218 -0.01641 3.12870 -0.00152 3.14151 -3.12756 0.01547 3.13836 0.00248 -0.00676 3.14054 0.00632 -3.14114 -3.13671 -0.00099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.001742 0.000470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.049901e-08 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 1 1 1 1 2 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 14 2 3 4 8 14 7 7 11 9 10 11 15 12 16 13 13 17 18 19 20 21 1.8672 1.619 1.6196 1.8811 1.4797 1.2892 1.288 1.4909 1.3995 1.4046 1.4104 1.0941 1.4145 1.0947 1.4119 1.4107 1.0938 1.0932 1.1051 1.1045 1.1027 -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|-DE/DX = 0.0|-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 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 2 3 3 4 1 5 5 6 1 1 9 8 8 11 8 8 12 7 7 9 10 10 13 11 11 12 2 2 2 19 19 20 1 1 1 1 1 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 3 4 8 4 8 8 14 6 11 11 9 10 10 11 15 15 12 16 16 9 13 13 13 17 17 12 18 18 19 20 21 20 21 21 109.7807 108.471 95.0804 120.8824 109.2456 110.3094 112.5228 124.667 117.5753 117.7577 117.8954 117.7329 124.3611 115.9441 122.8196 121.2303 117.7793 120.3249 121.8897 118.5 119.0009 122.4988 120.3504 119.7257 119.9239 119.065 119.1376 121.7966 111.1471 111.28 103.5592 110.8308 109.777 110.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 8 2 2 3 3 4 4 1 1 1 5 5 6 6 1 1 10 10 1 1 9 9 8 8 15 15 8 8 16 16 7 7 9 9 10 10 17 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 8 8 8 8 8 8 14 14 14 11 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 14 14 14 9 10 9 10 9 10 19 20 21 9 13 9 13 11 15 11 15 12 16 12 16 7 13 7 13 13 17 13 17 12 18 12 18 11 18 11 77.1197 -56.9251 -170.3209 87.6087 -93.5256 -159.3804 19.4853 -24.2341 154.6316 55.9969 -68.048 173.8031 -179.9559 -0.1503 0.0015 179.807 178.9538 -0.1663 0.1701 -178.9501 -178.9779 0.1461 -0.1923 178.9317 179.9257 0.1273 -0.939 179.2626 -0.0828 179.9956 -179.1923 0.8861 179.8143 0.1421 -0.3883 179.9395 0.3595 -179.9774 -179.7191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.14359999999988 AuxInfo=1/0/N:14,12,13,10,9,11,8,7,5,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7s9;s10;s11s12;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639560 0.000000 1.455375 2.514408 0.000000 1.456520 2.496684 2.530560 0.000000 6.286032 6.858437 7.251962 6.378171 0.000000 5.251797 5.789703 6.468925 4.927004 2.195289 0.000000 5.160947 5.754717 6.222468 5.160224 1.254851 1.255084 0.000000 1.745883 2.683246 2.573971 2.591699 4.721553 4.122414 3.714177 0.000000 2.726079 3.487595 3.827036 2.943065 3.570145 2.728296 2.437915 1.394892 0.000000 2.725317 3.487561 2.921092 3.843846 4.940793 4.941536 4.209330 1.394980 2.416072 0.000000 4.024202 4.700025 4.957255 4.320290 2.305925 2.306040 1.419611 2.416061 1.395017 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2.142560 3.854524 2.833411 8.249144 6.674201 7.022821 4.436830 4.856317 5.465693 6.191131 6.683846 7.000981 1.105073 4.465055 5.527665 7.555126 8.042005 0.000000 3.073333 2.143797 3.224449 3.695579 8.962599 7.744129 7.821834 4.614141 5.471320 5.231837 6.724720 6.548501 7.205917 1.104535 5.425117 4.944992 7.222975 8.260312 1.819146 0.000000 3.717573 2.042233 4.452665 4.212821 8.435438 7.161768 7.330250 4.783414 5.300442 5.525810 6.438280 6.634177 7.040179 1.102745 5.145549 5.510319 7.378480 8.015243 1.806072 1.808258 0.000000 1.1188173 0.3384293 0.2951354 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= 161 161 161 161 161 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4702 LenP2D= 15602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.71D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1097.97993176537 -1098.06752500280 -0.087593237423 -1092.11010625755 5.957418745249 -1098.21412456671 -6.104018309160 -1098.49676436053 -0.282639793823 -1098.17946179620 0.317302564330 -1098.54172640714 -0.362264610939 -1098.59295667358 -0.051230266437 -1098.61247370908 -0.019517035498 -1098.61935603704 -0.006882327964 -1098.61945115438 -0.000095117342 -1098.61948364702 -0.000032492633 -1098.61948791053 -0.000004263517 -1098.61949020247 -0.000002291942 -1098.61949132811 -0.000001125639 -1098.61943034427 0.000060983848 -1098.61942986391 0.000000480356 -1098.61943055355 -0.000000689637 -1098.61943053334 0.000000020206 -1098.61943058579 -0.000000052446 -1098.61943061383 -0.000000028042 -1098.61943061409 -0.000000000262 -1098.61943061408 0.000000000015 -1098.61943061410 -0.000000000025 -1098.61943061 24 1.096631127292e+03 -4.663134775230e+03 1.429356750874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.87521593e-01 1.46485698e+00 -1.11944215e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.053942951 0.012820768 -0.048182103 -0.015163869 0.000754193 -0.082921833 0.093736031 0.128326760 0.063596747 -0.009609122 -0.145744295 0.084692418 -0.042218064 0.026078240 -0.008234899 0.016690830 -0.046140514 0.007590265 -0.006128692 -0.007860773 0.000364259 -0.047754953 0.014698477 -0.020599783 0.010011701 -0.016929048 0.000756091 0.011768825 0.012349252 -0.002588999 0.024480793 0.021806424 0.001940424 -0.001691671 0.002637887 0.000958170 -0.011682072 0.014468425 -0.003458014 0.027392406 -0.010307712 0.003147461 -0.001663289 -0.006206991 0.001529443 0.007190214 0.000943345 0.001589924 -0.000759104 0.004707449 -0.000620870 -0.006453006 -0.004242630 -0.000250112 0.002854620 -0.007451609 0.003454670 0.007414955 0.003987886 0.002602832 -0.004473580 0.001304467 -0.005366090 0.145744295 0.036013100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.69897471378 -1098.69903852890 -0.000063815120 -1098.69902748876 0.000011040133 -1098.69903903136 -0.000011542593 -1098.69908331146 -0.000044280099 -1098.69907743646 0.000005874994 -1098.69908334241 -0.000005905947 -1098.69908358418 -0.000000241772 -1098.69908362453 -0.000000040346 -1098.69908365850 -0.000000033976 -1098.69908365934 -0.000000000833 -1098.69908365932 0.000000000016 -1098.69908365941 -0.000000000086 -1098.69908365941 -0.000000000001 -1098.69908366 14 1.094616844478e+03 -4.576487775249e+03 1.387835033691e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 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 -88.331090 -18.824417 -18.824307 -18.821134 -18.800686 -18.800136 -14.235226 -10.010278 -10.001054 -9.979277 -9.976354 -9.972224 -9.969465 -9.961993 -7.922068 -5.941742 -5.940468 -5.939271 -1.134629 -1.016226 -0.979990 -0.934455 -0.915145 -0.857168 -0.780107 -0.753910 -0.687440 -0.675649 -0.626659 -0.598964 -0.564034 -0.530479 -0.493033 -0.489980 -0.488415 -0.485163 -0.467179 -0.454069 -0.445241 -0.430194 -0.410831 -0.407631 -0.391048 -0.387194 -0.377233 -0.355620 -0.299765 -0.294877 -0.288996 -0.285531 -0.280664 -0.279359 -0.275369 -0.272939 -0.261706 -0.254630 -0.162895 -0.137986 -0.111544 -0.084145 -0.058095 -0.025896 -0.004694 0.039907 0.046258 0.048726 0.088506 0.098504 0.108597 0.110403 0.124500 0.133467 0.155734 0.162919 0.167971 0.187136 0.197057 0.211026 0.225261 0.229506 0.233654 0.261375 0.281869 0.282590 0.284331 0.287397 0.291632 0.311577 0.326100 0.337775 0.345950 0.358097 0.362062 0.376942 0.383291 0.431432 0.436602 0.453342 0.476423 0.492722 0.511055 0.514075 0.530363 0.543325 0.559064 0.565152 0.600900 0.604597 0.613409 0.635391 0.643194 0.653194 0.661250 0.693374 0.710362 0.730782 0.744500 0.758008 0.778842 0.802203 0.815393 0.822914 0.843305 0.861654 0.886762 0.913588 0.932198 0.952709 0.959024 0.999700 1.039656 1.044511 1.055924 1.080088 1.130226 1.218563 1.262693 1.339731 1.373635 1.405921 1.416738 1.523840 1.609661 1.724812 5.017929 5.071512 5.104981 7.304914 22.213266 22.473618 22.488471 22.501972 22.585517 22.627461 22.715300 31.317277 41.379244 41.394061 41.425081 41.449290 41.531685 191.541131 121.098213 29.116558 29.116776 29.118855 29.118479 29.118383 22.046749 15.954623 15.952966 15.953317 15.954653 15.954435 15.955604 15.958881 18.407259 17.469740 17.475520 17.476738 2.502144 2.575854 2.819297 2.702677 2.869298 1.588943 1.882604 1.745711 2.250205 1.999466 1.746395 1.760738 2.284839 1.829223 1.706876 1.874550 1.772988 1.758758 2.113362 2.337619 1.280505 2.161266 1.461298 1.359361 1.355590 1.320083 1.497227 2.112375 1.425525 1.489235 2.184917 2.230154 2.291525 2.198441 2.260552 2.329526 2.591143 2.390403 2.415116 3.244459 2.076205 1.885582 2.758344 2.896163 2.976361 2.891032 1.879115 1.975678 1.740411 1.466140 1.436237 1.483175 1.737154 1.934894 1.248474 1.589460 1.831546 1.971471 2.095502 1.451862 1.343622 1.269517 1.362679 1.358048 1.974928 1.552758 1.624337 1.524541 1.816143 1.893989 1.526880 2.368534 1.614453 1.864010 2.431816 1.783407 2.263562 1.870931 2.032763 2.056617 2.383477 2.123666 2.714998 2.570753 2.460648 2.493566 3.098964 2.565454 2.182021 2.493350 2.114372 2.510118 2.739179 2.654387 2.572566 2.596108 2.355812 2.676185 2.616075 2.700826 2.559445 2.433052 2.744352 2.558246 2.717588 2.759983 2.722150 2.896919 2.961500 3.010606 2.742768 3.067789 3.016482 2.954491 2.606038 2.847322 2.583366 2.699777 2.673504 4.071943 4.810588 3.101238 4.697177 4.863804 5.025592 5.361189 13.835471 13.878749 13.828794 29.730620 57.407614 57.391954 57.408335 57.405920 57.395712 57.397430 57.384446 80.066960 105.855488 105.855392 105.851624 105.849801 105.838391 495.336114 1.094616844478D+03 PT1938.100S 2017-07-20T00:41:24.000+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 S O O O O O N C C C C C C C H H H H H H H 1.130266 -0.431831 -0.529851 -0.527634 -0.188965 -0.182614 0.026434 -0.076045 -0.367741 -0.219662 0.430673 -0.155185 -0.362936 -0.484160 0.334267 0.292948 0.258790 0.300903 0.250916 0.247178 0.254247 0.00000 -18.80014 -14.23523 -10.01028 -10.00105 -9.97928 -9.97635 -9.97222 -9.96947 -9.96199 -7.92207 -5.94174 -5.94047 -5.93927 -1.13463 -1.01623 -0.97999 -0.93445 -0.91514 -0.85717 -0.78011 -0.75391 -0.68744 -0.67565 -0.62666 -0.59896 -0.56403 -0.53048 -0.49303 -0.48998 -0.48842 -0.48516 -0.46718 -0.45407 -0.44524 -0.43019 -0.41083 -0.40763 -0.39105 -0.38719 -0.37723 -0.35562 -0.29977 -0.29488 -0.28900 -0.28553 -0.28066 -0.27936 -0.27537 -0.27294 -0.26171 -0.25463 -0.16290 -0.13799 -0.11154 -0.08414 -0.05809 -0.02590 -0.00469 0.03991 0.04626 0.04873 0.08851 0.09850 0.10860 0.11040 0.12450 0.13347 0.15573 0.16292 0.16797 0.18714 0.19706 0.21103 0.22526 0.22951 0.23365 0.26137 0.28187 0.28259 0.28433 0.28740 0.29163 0.31158 0.32610 0.33778 0.34595 0.35810 0.36206 0.37694 0.38329 0.43143 0.43660 0.45334 0.47642 0.49272 0.51105 0.51408 0.53036 0.54332 0.55906 0.56515 0.60090 0.60460 0.61341 0.63539 0.64319 0.65319 0.66125 0.69337 0.71036 0.73078 0.74450 0.75801 0.77884 0.80220 0.81539 0.82291 0.84330 0.86165 0.88676 0.91359 0.93220 0.95271 0.95902 0.99970 1.03966 1.04451 1.05592 1.08009 1.13023 1.21856 1.26269 1.33973 1.37364 1.40592 1.41674 1.52384 1.60966 1.72481 5.01793 5.07151 5.10498 7.30491 22.21327 22.47362 22.48847 22.50197 22.58552 22.62746 22.71530 31.31728 41.37924 41.39406 41.42508 41.44929 41.53168 191.54113 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 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6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74108 1.22730 0.97843 1.00444 1.16270 0.55016 1.79762 1.79656 1.79557 0.20925 0.20792 0.20987 0.70533 0.70712 0.67106 0.49669 0.28651 0.46167 1.13273 0.85903 0.97067 0.94590 1.09711 1.26591 0.93589 0.35480 0.46877 0.36210 1.13289 0.85885 0.98493 1.01336 1.12532 0.96887 1.15958 0.44095 0.35946 0.45252 1.13289 0.85885 0.98484 1.01570 1.23327 0.91269 1.10639 0.49813 0.33078 0.42441 1.13277 0.85880 0.99318 0.93137 0.95005 1.30321 1.02910 0.22189 0.41262 0.35943 1.13278 0.85880 0.99397 0.93052 1.34109 0.90603 1.03451 0.43107 0.19513 0.36065 1.15966 0.83047 0.89544 0.64463 0.97730 0.96945 0.96194 0.12816 0.10679 0.30090 1.17444 0.81388 0.75187 0.57975 0.80165 0.93402 0.83974 -0.06024 -0.07195 0.23674 1.17436 0.81398 0.75633 0.58080 0.89365 0.98350 0.74311 0.03279 0.20677 0.17570 1.17442 0.81403 0.76059 0.56076 0.94853 0.92054 0.73324 0.09676 0.04213 0.18648 1.17442 0.81397 0.77140 0.35280 0.84399 0.87988 0.84391 -0.12734 -0.17184 0.20948 1.17441 0.81414 0.75891 0.53021 0.89806 0.95220 0.75480 -0.07597 0.13450 0.22426 1.17441 0.81405 0.76010 0.56660 0.97018 0.90189 0.73441 0.15342 0.06893 0.20092 1.17437 0.81442 0.75140 0.67075 0.75641 0.90856 0.96672 0.07661 0.16297 0.19983 0.49652 0.16952 0.50451 0.19915 0.51142 0.23088 0.50451 0.19802 0.50837 0.24176 0.51058 0.24681 0.50670 0.24115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S O O O O O N C C C C C C C H H H H H H H 0.990726 -0.392913 -0.496722 -0.497942 -0.192441 -0.184544 0.025235 0.000096 -0.360991 -0.237489 0.409338 -0.165524 -0.344902 -0.482020 0.333968 0.296339 0.257691 0.297470 0.249866 0.242610 0.252150 0.00000 3.68745693e-01 1.34099700e+00 -9.83856772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9373 3.4085 -2.5007 4.3301 -97.2062 -85.6041 -92.3025 -14.5892 -11.1695 1.7479 -5.5020 6.1002 -0.5982 -14.5892 -11.1695 1.7479 11.6956 35.5435 -20.2798 -25.9704 -2.7645 -42.1968 -34.2681 -6.6788 -16.9925 11.1326 -3419.9169 -841.7227 -364.8591 -209.7408 -249.1313 -43.9519 -20.3089 -91.8303 -1.9033 -731.0250 -615.9534 -225.6548 11.1721 -41.4761 -0.2165 0 -1098.6990837 5.388E-9 2.25E-5 -4.0905873,4.5353523,-0.444765,-10.8466789,-8.304253,1.2995352 C01 [X(C7H7N1O5S1)] 0.3687457 1.340997 -0.9838568 @ -0.000094690 0.000011121 -0.000066575 -0.000007746 0.000021102 0.000017476 0.000037313 0.000028758 0.000014017 -0.000007371 -0.000036063 0.000038186 0.000009622 0.000005168 0.000000726 -0.000006939 0.000023801 -0.000007603 -0.000013543 -0.000022112 0.000000091 0.000086881 -0.000030463 0.000017318 -0.000014988 0.000002291 -0.000007352 -0.000016509 -0.000008664 -0.000002022 0.000014248 0.000011533 -0.000000593 0.000001865 0.000005809 0.000002086 0.000004629 0.000002822 -0.000000477 0.000013815 -0.000022990 -0.000009280 -0.000004719 0.000002525 -0.000000734 0.000001873 0.000000863 0.000002341 0.000007236 0.000001370 0.000003496 0.000002243 0.000003575 -0.000000121 -0.000006218 0.000000760 -0.000003672 -0.000004827 -0.000004818 0.000001026 -0.000002174 0.000003610 0.000001668 210.14359999999988 AuxInfo=1/0/N:14,12,13,10,9,11,8,7,5,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7s9;s10;s11s12;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000145843 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H7NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.14359999999988 0 1 AuxInfo=1/0/N:14,12,13,10,9,11,8,7,5,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7s9;s10;s11s12;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28895.inp" -scrdir="/scratch/" chk=000145843-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 000145843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000083 0.000022 0.113171 0.036620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.972822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.3367859808 162 376 162 56 56 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 21 21 21 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 0 210.14359999999988 AuxInfo=1/0/N:14,12,13,10,9,11,8,7,5,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7s9;s10;s11s12;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.867248 0.000000 1.618952 2.855470 0.000000 1.619635 2.833045 2.817084 0.000000 6.454987 6.849829 7.584629 6.655368 0.000000 5.377458 5.760532 6.785353 5.116157 2.282545 0.000000 5.312242 5.741198 6.550765 5.407969 1.289181 1.288030 0.000000 1.881065 2.765338 2.857799 2.876896 4.762013 4.162027 3.751425 0.000000 2.821416 3.477591 4.102039 3.163584 3.646376 2.765536 2.493710 1.399514 0.000000 2.823173 3.546765 3.116674 4.105599 5.026790 5.036681 4.302279 1.404589 2.480012 0.000000 4.120560 4.655303 5.214164 4.551414 2.379948 2.381267 1.490878 2.382217 1.410394 2.811419 0.000000 4.140528 4.722722 4.513365 5.253009 4.183965 4.813453 3.793307 2.413639 2.855361 1.414504 2.432882 0.000000 4.662966 5.189785 5.405363 5.443374 2.773709 3.652562 2.501447 2.782084 2.474363 2.451046 1.411895 1.410745 0.000000 2.791574 1.479711 3.486075 3.259186 8.169618 6.849835 7.010641 4.146245 4.779875 4.958053 6.032737 6.185871 6.653881 0.000000 2.967138 3.549948 4.453345 2.758587 3.993824 2.446580 2.715093 2.194455 1.094133 3.475572 2.187813 3.949398 3.465320 4.624866 0.000000 2.922746 3.628181 2.644444 4.396583 6.103413 6.101561 5.396488 2.173447 3.457968 1.094687 3.905625 2.198909 3.453884 4.901906 4.363432 0.000000 4.998296 5.526509 5.103733 6.216876 4.841012 5.782119 4.673008 3.409864 3.949141 2.175199 3.426806 1.093781 2.173948 6.964185 5.043165 2.535286 0.000000 5.755698 6.223931 6.467482 6.492176 2.420785 3.967723 2.689731 3.874780 3.449455 3.452441 2.165977 2.193251 1.093159 7.689038 4.347753 4.376790 2.532438 0.000000 2.962412 2.142560 3.854524 2.833410 8.249144 6.674201 7.022820 4.436830 4.856317 5.465694 6.191131 6.683846 7.000981 1.105073 4.465055 5.527665 7.555126 8.042005 0.000000 3.073332 2.143797 3.224449 3.695579 8.962598 7.744129 7.821833 4.614141 5.471320 5.231837 6.724720 6.548501 7.205917 1.104534 5.425117 4.944992 7.222974 8.260311 1.819146 0.000000 3.717573 2.042233 4.452664 4.212822 8.435438 7.161769 7.330250 4.783414 5.300443 5.525810 6.438281 6.634178 7.040179 1.102745 5.145550 5.510319 7.378480 8.015243 1.806072 1.808258 0.000000 C7H7NO5S 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 0 210.14359999999988 AuxInfo=1/0/N:14,12,13,10,9,11,8,7,5,6,3,4,2,1/E:(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1,11.1,12.1/rA:21SOO1O1O1O1NC3C3C3C3C3C3CHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s8;s7s9;s10;s11s12;s2;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1188172 0.3384293 0.2951354 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= 5253 NPrTT= 26879 LenC2= 4702 LenP2D= 15602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 7.71D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1097.99798784311 -1098.02524722455 -0.027259381439 -1084.52778610569 13.497461118862 -1097.81222587354 -13.284439767856 -1097.39035580205 0.421870071491 -1098.68926025005 -1.298904448000 -1098.64016249977 0.049097750285 -1098.68934502806 -0.049182528289 -1098.69851513919 -0.009170111131 -1098.69893241976 -0.000417280576 -1098.69898808066 -0.000055660898 -1098.69903768318 -0.000049602513 -1098.69904013907 -0.000002455891 -1098.69908328438 -0.000043145313 -1098.69908272868 0.000000555695 -1098.69908333858 -0.000000609896 -1098.69908338696 -0.000000048383 -1098.69908346707 -0.000000080112 -1098.69908347032 -0.000000003241 -1098.69908347318 -0.000000002869 -1098.69908347327 -0.000000000080 -1098.69908347336 -0.000000000095 -1098.69908347335 0.000000000005 -1098.69908347 23 1.094616674816e+03 -4.576487376961e+03 1.387834832691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431354. IVT= 99856 IEndB= 99856 NGot= 2818572288 MDV= 2731306227 LenX= 2731306227 LenY= 2731279542 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337970. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.99D-15 1.52D-09 XBig12= 4.36D+02 1.20D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.99D-15 1.52D-09 XBig12= 4.86D+02 6.21D+00. 63 vectors produced by pass 2 Test12= 8.99D-15 1.52D-09 XBig12= 1.08D+00 1.93D-01. 63 vectors produced by pass 3 Test12= 8.99D-15 1.52D-09 XBig12= 2.03D-03 7.08D-03. 56 vectors produced by pass 4 Test12= 8.99D-15 1.52D-09 XBig12= 6.35D-07 9.50D-05. 14 vectors produced by pass 5 Test12= 8.99D-15 1.52D-09 XBig12= 4.43D-11 7.00D-07. 3 vectors produced by pass 6 Test12= 8.99D-15 1.52D-09 XBig12= 1.03D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.295 2.223 135.629 2.219 5.323 77.787 335.925 0.088 367.867 27.340 33.226 181.465 (Enter /mnt/data/applications/G09/g09/l716.exe) PT635.200S 2017-07-21T11:28:07.000+02:00 -88.33110 -18.82441 -18.82430 -18.82114 -18.80069 -18.80015 -14.23522 -10.01028 -10.00105 -9.97928 -9.97635 -9.97222 -9.96947 -9.96200 -7.92208 -5.94175 -5.94048 -5.93928 -1.13463 -1.01623 -0.97999 -0.93446 -0.91515 -0.85717 -0.78011 -0.75391 -0.68744 -0.67565 -0.62666 -0.59896 -0.56403 -0.53048 -0.49303 -0.48998 -0.48842 -0.48516 -0.46718 -0.45407 -0.44524 -0.43020 -0.41083 -0.40763 -0.39105 -0.38719 -0.37723 -0.35562 -0.29976 -0.29488 -0.28899 -0.28553 -0.28066 -0.27936 -0.27537 -0.27294 -0.26170 -0.25463 -0.16289 -0.13799 -0.11154 -0.08414 -0.05810 -0.02590 -0.00470 0.03991 0.04625 0.04872 0.08851 0.09851 0.10860 0.11040 0.12450 0.13347 0.15572 0.16292 0.16798 0.18713 0.19706 0.21103 0.22526 0.22951 0.23365 0.26137 0.28188 0.28260 0.28433 0.28739 0.29162 0.31158 0.32610 0.33778 0.34596 0.35810 0.36205 0.37694 0.38329 0.43143 0.43660 0.45334 0.47643 0.49272 0.51104 0.51408 0.53036 0.54331 0.55906 0.56515 0.60088 0.60459 0.61342 0.63539 0.64318 0.65320 0.66125 0.69337 0.71037 0.73078 0.74449 0.75801 0.77885 0.80219 0.81538 0.82289 0.84332 0.86166 0.88676 0.91359 0.93221 0.95269 0.95903 0.99971 1.03966 1.04454 1.05592 1.08009 1.13024 1.21856 1.26269 1.33972 1.37364 1.40592 1.41674 1.52384 1.60966 1.72481 5.01793 5.07146 5.10497 7.30488 22.21327 22.47361 22.48847 22.50197 22.58552 22.62746 22.71530 31.31728 41.37924 41.39405 41.42508 41.44928 41.53169 191.54112 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 S O O O O O N C C C C C C C H H H H H H H 0.990713 -0.392893 -0.496728 -0.497926 -0.192447 -0.184550 0.025237 0.000106 -0.360987 -0.237498 0.409341 -0.165514 -0.344924 -0.482061 0.333977 0.296325 0.257687 0.297481 0.249879 0.242625 0.252155 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 S O O O O O N C C C C C C C 0.990713 -0.392893 -0.496728 -0.497926 -0.192447 -0.184550 0.025237 0.000106 -0.027010 0.058827 0.409341 0.092173 -0.047443 0.262599 0.00000 -3.34089087e-01 1.27488161e+00 1.07954813e+00 1.74294730e+02 2.22289990e+00 1.35628639e+02 2.21890569e+00 5.32345957e+00 7.77865770e+01 -8.0637 -6.2513 -2.7021 0.0011 0.0012 0.0029 14.2837 36.8780 49.8088 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 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7.6970 1.0279 1.1063 1.1031 1.0890 1.0936 1.0934 1.0979 0.0004 0.0044 0.0152 0.0183 0.0444 0.0094 0.0842 0.0999 0.2364 0.2980 0.1772 0.3027 0.5750 0.7423 0.8510 0.3465 0.9251 1.2089 1.1269 1.4408 1.7639 0.9037 2.6037 1.1488 3.8042 0.5709 5.6179 4.3208 0.7446 1.3737 1.4258 3.3811 0.8216 1.3064 1.3271 1.8041 0.9418 0.9421 0.9103 8.6871 1.2489 9.4306 10.0303 1.3080 3.6538 1.2842 2.9115 1.3486 10.2803 11.6396 5.3755 6.2175 6.2776 6.4000 6.4857 6.4904 6.5817 4.7478 2.1139 0.2305 1.8156 4.6613 0.2982 7.8103 8.2531 0.9870 5.9665 3.4559 6.9593 2.9098 11.2219 0.0281 0.1602 22.8763 84.6166 2.4271 100.7690 8.8667 13.7922 16.7470 27.6835 21.9831 42.9161 76.0489 73.7633 12.6373 46.4938 40.4495 0.8899 1.1734 22.3307 24.7408 15.6608 6.7532 5.4735 17.6246 228.6121 0.1210 72.4686 5.0533 1.5268 59.5798 14.7840 20.8032 24.9489 1.3986 3.0876 35.4298 20.9045 10.5023 4.3225 4.2834 19.1358 2.2049 16 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.02 0.06 0.00 0.04 -0.03 0.00 -0.01 0.09 0.07 -0.06 0.09 -0.04 -0.03 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