Gaussian 09 GINC-KIMIK2024 CBGUSER 000268894 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.1921999999999 0 1 AuxInfo=1/0/N:14,11,12,8,9,10,15,13,5,7,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:25SOO1CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s6;s5;s5;s7;s8;s9;s1s7;s11s12;s1s10;s4;s8;s9;s10;s11;s12;s13;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24668.inp" -scrdir="/scratch/" chk=000268894.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 13 15 4 24 6 5 6 16 8 9 7 10 13 11 17 12 18 15 19 14 20 14 21 22 23 25 1.726 1.7381 1.4241 0.9923 1.213 1.5128 1.5459 1.1172 1.4016 1.4022 1.4755 1.4481 1.3712 1.398 1.089 1.3972 1.0914 1.3604 1.0837 1.3985 1.089 1.3988 1.0893 1.0816 1.0888 1.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 13 4 2 2 2 5 5 6 4 4 8 3 3 4 6 6 10 5 5 11 5 5 12 7 7 15 8 8 14 9 9 14 1 1 7 11 11 12 1 1 10 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 24 5 6 16 6 16 16 8 9 9 4 7 7 10 13 13 11 17 17 12 18 18 15 19 19 14 20 20 14 21 21 7 22 22 12 23 23 10 25 25 93.4453 110.3635 110.9619 108.3603 102.3171 110.8775 112.6362 111.3181 119.571 120.5039 119.9125 118.7733 123.4323 117.7871 124.0019 122.851 113.1448 119.9128 120.3349 119.7459 119.9474 120.1433 119.9093 113.1528 121.9365 124.9012 120.1616 119.8517 119.9859 120.1415 119.8303 120.0282 110.0895 122.7426 127.1679 119.9227 120.0453 120.0317 110.1642 121.4235 128.4119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 15 15 13 13 24 24 24 2 2 6 6 16 16 2 2 5 5 16 16 4 4 9 9 4 4 8 8 3 3 4 4 6 6 13 13 6 6 10 10 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 9 9 21 21 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 15 15 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 7 22 10 25 5 6 16 8 9 8 9 8 9 3 7 3 7 3 7 11 17 11 17 12 18 12 18 10 13 10 13 15 19 15 19 1 22 1 22 14 20 14 20 14 21 14 21 1 25 1 25 12 23 12 23 11 23 11 23 -0.5395 179.3508 0.338 -179.4865 73.563 -48.3912 -166.0714 106.0281 -72.6751 -133.4985 47.7983 -8.0047 173.2921 26.6956 -152.3573 -95.3104 85.6367 138.4599 -40.593 -179.166 -0.0893 -0.455 178.6217 179.0993 -0.9001 0.4006 -179.5989 158.6137 -20.7943 -22.381 158.2109 -179.8205 -0.8875 -0.3613 178.5717 -179.9342 0.1817 0.5995 -179.2846 0.178 179.8596 -178.9042 0.7774 -0.0686 179.9915 179.9309 -0.009 -0.0546 179.7543 -178.9505 0.8584 0.1541 179.9486 -179.527 0.2675 -0.2089 179.9965 179.7308 -0.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 6003 LenP2D= 20271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 8.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00520 0.00565 0.01225 0.01497 0.01673 0.01898 0.02062 0.02093 0.02101 0.02107 0.02108 0.02111 0.02113 0.02117 0.02134 0.02275 0.02427 0.03302 0.04859 0.06389 0.06890 0.08195 0.14687 0.15747 0.15937 0.15992 0.15999 0.16000 0.16003 0.16010 0.16406 0.18280 0.20713 0.21995 0.22001 0.22866 0.23235 0.23590 0.24522 0.25707 0.25854 0.27696 0.30490 0.31173 0.31195 0.31753 0.32606 0.34669 0.34897 0.34930 0.34951 0.35029 0.35616 0.35893 0.36311 0.36512 0.39757 0.41669 0.41711 0.42594 0.45413 0.45824 0.45869 0.46953 0.47870 0.49076 0.54369 0.87183 RFO step: Lambda=-1.09222267D-07. 1 2 0.00137030 0.00000076 0.00000054 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.35324 3.40746 2.75190 1.89496 2.40432 2.89464 2.93446 2.09670 2.67400 2.67919 2.79151 2.74763 2.63890 2.67096 2.07483 2.66627 2.07173 2.60605 2.06157 2.67112 2.07060 2.67518 2.07073 2.05719 2.07057 2.05613 1.57486 1.85139 1.93932 1.89774 1.88124 1.94652 1.90502 1.89229 2.10167 2.09836 2.08244 2.04918 2.13309 2.10087 2.20638 2.11386 1.96268 2.10319 2.08751 2.09216 2.09906 2.08960 2.09449 1.97907 2.16183 2.14202 2.09381 2.09384 2.09551 2.09794 2.09229 2.09295 1.96046 2.10610 2.21659 2.08990 2.09673 2.09653 1.94771 2.07755 2.25789 -0.00147 -3.13412 0.00080 -3.13269 1.96818 -0.18056 -2.22845 1.90747 -1.19351 -2.25525 0.92696 -0.16483 3.01737 0.17956 -2.95094 -1.96485 1.18783 2.22041 -0.91010 -3.10568 0.00847 -0.00433 3.10982 3.10945 -0.02362 0.00803 -3.12505 3.11542 -0.05306 -0.03781 3.07690 3.11552 -0.05034 -0.00117 3.11616 -3.11641 0.01555 0.00177 3.13373 -0.00313 3.13010 -3.11721 0.01603 -0.00428 3.14039 3.12877 -0.00975 0.00004 3.13247 -3.11760 0.01482 0.00691 3.14122 -3.12631 0.00800 -0.00323 -3.13754 3.13528 0.00097 -0.00005 0.00001 0.00002 0.00006 -0.00001 0.00003 -0.00011 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00005 -0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00006 -0.00006 0.00002 -0.00005 0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00014 -0.00010 0.00008 0.00006 0.00009 0.00003 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00004 -0.00002 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00023 -0.00008 0.00015 0.00003 0.00020 0.00029 0.00027 -0.00003 0.00004 -0.00022 -0.00015 -0.00009 -0.00003 0.00015 0.00042 0.00036 0.00063 0.00020 0.00047 0.00002 0.00002 -0.00004 -0.00005 0.00000 0.00002 0.00006 0.00009 0.00033 0.00046 0.00005 0.00018 -0.00003 0.00010 -0.00015 -0.00002 0.00015 -0.00002 0.00026 0.00009 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00006 -0.00007 -0.00003 0.00010 -0.00016 -0.00003 0.00003 0.00002 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00013 0.00012 0.00011 0.00007 0.00006 -0.00032 0.00000 0.00004 -0.00005 -0.00008 -0.00002 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00006 0.00005 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00005 0.00008 -0.00008 0.00025 -0.00008 0.00032 -0.00023 -0.00019 -0.00021 0.00019 0.00001 0.00007 0.00001 -0.00008 -0.00013 0.00007 0.00007 -0.00002 -0.00002 0.00005 -0.00001 0.00006 -0.00005 0.00003 -0.00023 0.00021 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00007 -0.00007 0.00014 -0.00001 0.00003 -0.00002 -0.00008 -0.00012 0.00020 0.00000 -0.00011 -0.00029 -0.00002 0.00110 0.00059 0.00073 -0.00167 -0.00161 -0.00119 -0.00113 -0.00138 -0.00132 -0.00014 0.00026 -0.00041 -0.00001 -0.00020 0.00020 0.00036 0.00046 0.00030 0.00040 -0.00029 -0.00023 -0.00022 -0.00017 -0.00122 -0.00081 -0.00163 -0.00122 -0.00014 0.00015 -0.00052 -0.00023 -0.00007 0.00004 0.00028 0.00039 -0.00018 -0.00010 -0.00027 -0.00020 0.00002 -0.00003 -0.00004 -0.00008 0.00051 0.00020 0.00023 -0.00008 -0.00003 0.00009 -0.00010 0.00001 0.00011 -0.00001 0.00015 0.00003 -0.00013 0.00007 0.00006 0.00014 0.00002 0.00008 -0.00036 0.00003 0.00006 -0.00008 -0.00004 -0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00000 -0.00005 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00007 0.00011 -0.00023 0.00014 0.00000 0.00038 -0.00014 -0.00017 -0.00021 0.00019 0.00001 0.00001 0.00002 -0.00004 -0.00015 0.00012 0.00004 -0.00003 -0.00002 0.00005 -0.00001 0.00006 -0.00006 0.00003 -0.00029 0.00027 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00005 -0.00007 0.00012 -0.00001 0.00003 -0.00002 -0.00009 -0.00013 0.00022 -0.00024 -0.00018 -0.00014 0.00001 0.00131 0.00088 0.00100 -0.00169 -0.00157 -0.00141 -0.00128 -0.00147 -0.00135 0.00002 0.00068 -0.00005 0.00062 0.00001 0.00067 0.00038 0.00048 0.00026 0.00035 -0.00029 -0.00021 -0.00016 -0.00008 -0.00089 -0.00035 -0.00158 -0.00105 -0.00017 0.00025 -0.00067 -0.00025 0.00008 0.00002 0.00054 0.00048 -0.00018 -0.00012 -0.00028 -0.00021 -0.00002 -0.00007 -0.00010 -0.00014 0.00048 0.00030 0.00007 -0.00011 0.00000 0.00010 -0.00007 0.00004 0.00010 0.00000 0.00015 0.00004 3.35311 3.40753 2.75196 1.89510 2.40434 2.89472 2.93410 2.09673 2.67406 2.67912 2.79147 2.74763 2.63888 2.67096 2.07478 2.66626 2.07174 2.60600 2.06160 2.67111 2.07060 2.67515 2.07073 2.05717 2.07056 2.05610 1.57493 1.85149 1.93909 1.89788 1.88125 1.94689 1.90488 1.89212 2.10147 2.09855 2.08246 2.04919 2.13311 2.10083 2.20623 2.11398 1.96271 2.10316 2.08749 2.09221 2.09905 2.08967 2.09443 1.97910 2.16154 2.14229 2.09381 2.09383 2.09551 2.09796 2.09227 2.09295 1.96041 2.10603 2.21671 2.08989 2.09676 2.09651 1.94762 2.07741 2.25811 -0.00170 -3.13430 0.00065 -3.13268 1.96949 -0.17968 -2.22745 1.90578 -1.19507 -2.25666 0.92567 -0.16630 3.01603 0.17958 -2.95026 -1.96490 1.18845 2.22042 -0.90943 -3.10529 0.00895 -0.00407 3.11018 3.10916 -0.02383 0.00787 -3.12513 3.11453 -0.05341 -0.03939 3.07585 3.11535 -0.05008 -0.00184 3.11591 -3.11634 0.01557 0.00231 3.13422 -0.00331 3.12999 -3.11748 0.01582 -0.00430 3.14032 3.12867 -0.00989 0.00052 3.13276 -3.11753 0.01471 0.00691 3.14133 -3.12638 0.00804 -0.00312 -3.13754 3.13543 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000019 0.004990 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.049732e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 13 15 4 24 6 5 6 16 8 9 7 10 13 11 17 12 18 15 19 14 20 14 21 22 23 25 1.7745 1.8032 1.4562 1.0028 1.2723 1.5318 1.5529 1.1095 1.415 1.4178 1.4772 1.454 1.3964 1.4134 1.098 1.4109 1.0963 1.3791 1.0909 1.4135 1.0957 1.4156 1.0958 1.0886 1.0957 1.0881 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 13 4 2 2 2 5 5 6 4 4 8 3 3 4 6 6 10 5 5 11 5 5 12 7 7 15 8 8 14 9 9 14 1 1 7 11 11 12 1 1 10 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 24 5 6 16 6 16 16 8 9 9 4 7 7 10 13 13 11 17 17 12 18 18 15 19 19 14 20 20 14 21 21 7 22 22 12 23 23 10 25 25 90.2328 106.0767 111.1147 108.7324 107.7874 111.5271 109.1497 108.4202 120.4171 120.2272 119.3153 117.4091 122.2168 120.3709 126.4165 121.1151 112.453 120.5037 119.6055 119.8722 120.2672 119.7255 120.0054 113.3925 123.8635 122.7287 119.9663 119.9682 120.0638 120.203 119.8793 119.9174 112.3259 120.6704 127.0014 119.7424 120.1338 120.1225 111.5957 119.0346 129.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 15 15 13 13 24 24 24 2 2 6 6 16 16 2 2 5 5 16 16 4 4 9 9 4 4 8 8 3 3 4 4 6 6 13 13 6 6 10 10 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 9 9 21 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 15 15 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 7 22 10 25 5 6 16 8 9 8 9 8 9 3 7 3 7 3 7 11 17 11 17 12 18 12 18 10 13 10 13 15 19 15 19 1 22 1 22 14 20 14 20 14 21 14 21 1 25 1 25 12 23 12 23 11 23 11 -0.084 -179.5718 0.0456 -179.4899 112.7685 -10.3454 -127.681 109.2902 -68.3829 -129.2164 53.1106 -9.4443 172.8827 10.2881 -169.0767 -112.5778 68.0574 127.22 -52.1447 -177.9422 0.4855 -0.2481 178.1796 178.1584 -1.3534 0.4599 -179.052 178.5005 -3.0401 -2.1661 176.2934 178.5059 -2.8842 -0.067 178.5429 -178.5574 0.891 0.1013 179.5496 -0.1793 179.3417 -178.6028 0.9182 -0.2453 179.9312 179.2652 -0.5584 0.0024 179.477 -178.6255 0.8492 0.3961 179.9789 -179.1244 0.4584 -0.185 -179.7678 179.6386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:14,11,12,8,9,10,15,13,5,7,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:25SOO1CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s6;s5;s5;s7;s8;s9;s1s7;s11s12;s1s10;s4;s8;s9;s10;s11;s12;s13;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206372 0.000000 4.588633 2.652763 0.000000 5.078933 1.424087 2.380366 0.000000 5.703956 2.420349 3.244889 1.512817 0.000000 3.978097 2.409272 1.212975 1.545864 2.518955 0.000000 2.546607 3.721776 2.370804 2.587209 3.333171 1.475541 0.000000 6.271123 3.393453 4.573496 2.519132 1.401628 3.686281 4.171371 0.000000 6.190412 3.121862 3.285183 2.531441 1.402180 2.984055 3.887862 2.427098 0.000000 2.549807 4.410798 3.667848 3.051461 3.394413 2.581490 1.448115 3.751010 4.150733 0.000000 7.194005 4.586824 5.611919 3.805794 2.423472 4.829133 5.253479 1.397987 2.798031 4.715019 0.000000 7.124364 4.389446 4.624929 3.813600 2.423734 4.318115 5.032032 2.798668 1.397248 5.038557 2.421585 0.000000 1.725987 4.788569 2.917200 3.842772 4.663535 2.500527 1.371237 5.536517 5.057889 2.353364 6.577521 6.181204 0.000000 7.580908 4.993449 5.634710 4.312309 2.799619 5.085619 5.618548 2.423791 2.423177 5.281220 1.398492 1.398805 6.859328 0.000000 1.738064 5.706971 4.700608 4.385339 4.730217 3.742532 2.344511 4.974779 5.402533 1.360360 5.814958 6.184613 2.521994 6.368775 0.000000 4.997077 1.988687 3.209457 1.117176 2.199465 2.212117 2.773610 2.645827 3.470395 2.913484 4.040846 4.621400 3.998180 4.849462 4.155183 0.000000 6.273020 3.566922 5.004797 2.724268 2.166180 3.992397 4.323070 1.089015 3.416405 3.747474 2.156627 3.887545 5.668533 3.408357 4.891238 2.383844 0.000000 6.113634 3.097574 2.641965 2.741871 2.166585 2.747257 3.810807 3.417319 1.091362 4.422207 3.889387 2.159651 4.792647 3.411268 5.627735 3.825953 4.320598 0.000000 3.606335 4.186123 4.030945 2.778133 2.780776 2.862717 2.220756 2.814256 3.703846 1.083710 3.744656 4.451045 3.362952 4.468571 2.170717 2.559252 2.763306 4.227656 0.000000 7.827854 5.445459 6.617649 4.675624 3.409935 5.760060 6.059842 2.157772 3.887050 5.333774 1.089031 3.408669 7.377034 2.159658 6.316715 4.715113 2.480414 4.978401 4.290005 0.000000 7.711445 5.148569 5.080218 4.686836 3.410307 4.985208 5.714102 3.887986 2.157119 5.834672 3.409184 1.089322 6.737849 2.160631 6.911142 5.583781 4.976841 2.483296 5.356236 4.308944 0.000000 2.483578 5.014063 2.821603 4.323163 5.254366 2.850225 2.200477 6.283596 5.502568 3.396920 7.341152 6.686519 1.081568 7.517964 3.581643 4.599212 6.471070 5.035007 4.358287 8.207098 7.140896 0.000000 8.449569 6.048863 6.650977 5.401086 3.888408 6.138946 6.614754 3.410160 3.409445 6.203820 2.160090 2.160226 7.817921 1.088789 7.201561 5.917389 4.306240 4.309332 5.381200 2.487920 2.488847 8.484883 0.000000 6.464078 0.992331 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2.177085 4.580320 3.443419 5.526914 3.819362 4.344916 0.000000 3.695927 4.332415 4.211780 2.890119 2.847053 2.952855 2.252093 2.803139 3.818026 1.090934 3.745291 4.550466 3.399822 4.522629 2.172270 2.574328 2.699621 4.377235 0.000000 7.672645 5.546575 6.847404 4.734898 3.446566 5.806461 5.946270 2.178424 3.922341 5.222179 1.095716 3.441184 7.213132 2.179525 6.139867 4.715680 2.507645 5.018547 4.261170 0.000000 7.347170 5.161775 5.465408 4.731777 3.444640 5.089304 5.561747 3.917580 2.175293 5.744409 3.439947 1.095785 6.407954 2.179945 6.670154 5.587192 5.015269 2.505086 5.477088 4.347036 0.000000 2.510879 5.149083 2.718207 4.382654 5.131634 2.842634 2.228217 6.180231 5.258694 3.419654 7.160416 6.376012 1.088616 7.245908 3.600917 4.766574 6.459043 4.784591 4.406179 8.049448 6.775246 0.000000 8.113573 6.116411 6.990531 5.464673 3.933397 6.225929 6.461820 3.441572 3.442920 6.081224 2.180262 2.182078 7.526622 1.095700 6.936296 5.925761 4.347808 4.347970 5.435418 2.512482 2.512047 8.180771 0.000000 6.319712 1.002769 1.982458 1.983675 3.043121 2.299523 3.773014 4.253636 3.388676 4.766956 5.395111 4.740084 4.662819 5.597562 6.029885 2.754258 4.542182 2.986823 4.777042 6.339525 5.333070 4.669738 6.645131 0.000000 2.517862 6.757571 5.835284 5.333973 5.346738 4.794238 3.425961 5.309007 5.986331 2.233652 5.911023 6.521233 3.591373 6.487860 1.088059 5.043745 5.213054 6.373858 2.660172 6.245279 7.239587 4.634557 7.185987 6.993585 0.000000 0.8344099 0.3486932 0.2867972 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 6002 LenP2D= 20251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.67D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1010.53743270053 -1010.55903763041 -0.021604929879 -1010.80302426710 -0.243986636691 -1010.79309124067 0.009933026425 -1010.86160235798 -0.068511117308 -1010.86749768428 -0.005895326300 -1010.86810601601 -0.000608331733 -1010.86816911953 -0.000063103517 -1010.86817892546 -0.000009805927 -1010.86833469947 -0.000155774015 -1010.86833495276 -0.000000253286 -1010.86833500378 -0.000000051017 -1010.86833529056 -0.000000286786 -1010.86833531886 -0.000000028296 -1010.86833531983 -0.000000000967 -1010.86833531987 -0.000000000043 -1010.86833531990 -0.000000000028 -1010.86833531988 0.000000000018 -1010.86833532 18 1.007753017480e+03 -4.411117518393e+03 1.374329434937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05475688e-02 1.34062945e+00 -3.36302369e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.048690215 0.006209682 -0.018614952 -0.012627595 -0.023784281 0.014185637 -0.004176281 -0.069258327 -0.036991235 0.008448897 0.004655859 0.006945561 0.009685496 0.004323444 0.005795448 0.007109732 0.062783548 0.034022381 -0.021440040 0.004834480 0.007317575 0.000718318 0.003294872 0.003458012 0.001373273 -0.007176995 -0.005049393 -0.018174701 -0.011901418 0.008311836 -0.003347638 0.008434602 0.006106141 -0.004211533 -0.004195185 -0.008303964 -0.000767596 -0.011409466 -0.003325333 -0.008049176 0.006285055 -0.004083599 -0.004691116 0.011986780 0.003919872 -0.002206257 0.002847750 -0.010752037 0.003080490 0.000579991 0.004464039 0.001638956 -0.002257592 -0.002189203 -0.003049613 0.004334094 0.001740987 -0.001742999 0.003792820 0.002125499 -0.001947853 -0.001042364 -0.003749651 0.002822929 -0.002915001 -0.001663362 -0.003433738 0.002682822 -0.001785075 0.003002557 -0.000036100 -0.001529557 0.003295274 0.006930930 -0.000355628 0.069258327 0.015277116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.88446515154 -1010.88448718575 -0.000022034215 -1010.88448605431 0.000001131445 -1010.88448743987 -0.000001385565 -1010.88448748392 -0.000000044050 -1010.88448749523 -0.000000011307 -1010.88448749623 -0.000000001006 -1010.88448749627 -0.000000000036 -1010.88448749628 -0.000000000013 -1010.88448750 9 1.006837218139e+03 -4.388276133895e+03 1.363437571832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.146421 -18.778496 -18.752238 -10.009032 -9.968318 -9.956679 -9.952201 -9.944052 -9.935766 -9.924517 -9.914930 -9.914631 -9.913977 -9.913453 -9.912263 -7.747922 -5.769531 -5.764620 -5.760212 -0.977724 -0.920493 -0.833456 -0.785618 -0.724091 -0.698461 -0.687424 -0.682583 -0.640145 -0.569480 -0.555096 -0.539466 -0.532966 -0.505630 -0.477267 -0.471706 -0.437278 -0.427007 -0.416516 -0.398505 -0.394733 -0.386720 -0.380477 -0.378148 -0.369138 -0.358089 -0.340545 -0.334541 -0.328903 -0.316089 -0.307981 -0.283119 -0.256342 -0.244590 -0.237940 -0.234157 -0.226009 -0.212859 -0.112129 -0.060008 -0.049984 -0.044554 -0.016412 0.031987 0.033780 0.063092 0.083839 0.090816 0.100698 0.105180 0.122547 0.126027 0.129689 0.139111 0.145078 0.159111 0.159875 0.188013 0.194478 0.208762 0.213120 0.222099 0.232203 0.243685 0.252746 0.255974 0.263165 0.275160 0.279078 0.289906 0.296697 0.307198 0.316326 0.323843 0.328745 0.339964 0.343383 0.348519 0.359966 0.365328 0.366497 0.372952 0.382266 0.402014 0.405517 0.418077 0.424668 0.426523 0.439154 0.455394 0.464762 0.479223 0.489772 0.502741 0.511847 0.518971 0.529489 0.552183 0.565684 0.578592 0.605674 0.612189 0.617785 0.624734 0.634419 0.655482 0.668176 0.680935 0.704912 0.716704 0.727997 0.750661 0.799576 0.818318 0.831409 0.869398 0.899512 0.905678 0.913397 0.929568 0.950199 0.957206 0.981270 0.998877 1.012893 1.027567 1.047441 1.060809 1.109389 1.134149 1.168640 1.185828 1.233323 1.251973 1.291480 1.348913 1.373422 1.500323 1.680378 1.746825 5.058484 5.086948 5.188376 7.336925 22.272952 22.373203 22.473579 22.525942 22.549037 22.572171 22.619917 22.643533 22.658647 22.674985 22.698643 22.769481 41.528757 41.543320 191.583294 121.096045 29.117159 29.117831 15.955181 15.957400 15.953762 15.954979 15.953757 15.954312 15.955004 15.955126 15.955360 15.956154 15.955878 15.954609 18.391992 17.454491 17.460636 17.469524 2.517659 2.622167 1.727409 1.512362 1.816866 1.832427 1.701160 1.607546 1.764359 1.722150 1.456389 1.508901 1.588554 1.341941 1.398169 1.193234 1.606704 1.472803 1.474968 1.546982 1.295663 1.388084 1.359990 1.540620 1.235169 1.897823 1.555854 1.865015 1.191266 1.512260 1.385422 2.276526 1.670943 1.761030 1.299421 1.171660 1.977933 2.051974 1.881206 1.654382 1.476245 1.430834 2.023579 2.004571 1.949800 1.789454 1.348041 1.221838 1.546632 1.221881 1.264765 1.272881 1.342696 1.364817 1.370792 1.582868 1.586015 1.916419 1.353553 1.402441 1.463606 1.181063 1.179378 1.354232 1.437956 1.337350 1.387140 1.472454 1.527213 1.447376 1.647086 1.891514 1.800429 1.635786 1.470687 1.578326 1.808358 1.917396 1.568951 1.950970 1.993825 1.722279 1.673071 1.889086 1.799699 1.768952 2.319858 2.096750 2.145689 1.995910 2.106489 2.071456 2.278568 2.799252 2.078489 1.986230 2.344415 2.292936 2.402017 2.408381 2.170686 2.663011 2.641030 2.772143 2.314260 2.330078 2.245003 2.092527 2.537456 2.299195 2.554127 2.681062 2.611184 2.362905 2.691330 2.844037 2.907629 2.912588 2.989889 2.995193 2.895365 2.891549 2.771789 2.797864 3.076144 2.913879 2.853627 2.948162 2.736638 2.896538 2.568285 2.697475 2.677552 2.842271 2.854156 2.741754 2.778477 2.946287 5.184027 4.962103 13.838151 13.894575 13.875375 29.744969 57.410941 57.406315 57.402783 57.411117 57.405794 57.404209 57.401054 57.383546 57.402283 57.396725 57.385105 57.382430 105.844216 105.846037 495.185266 1.006837218139D+03 PT2156.200S Thu Mar 1 00:20:18 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O C C C C C C C C C C C C H H H H H H H H H H 0.353981 -0.416092 -0.184919 -0.386353 0.556883 0.059722 0.429605 -0.457951 -0.399492 -0.224683 -0.230356 -0.227313 -0.734755 -0.243894 -0.592334 0.252692 0.247626 0.266071 0.276330 0.233385 0.233175 0.311069 0.235611 0.358706 0.283287 0.00000 -9.95668 -9.95220 -9.94405 -9.93577 -9.92452 -9.91493 -9.91463 -9.91398 -9.91345 -9.91226 -7.74792 -5.76953 -5.76462 -5.76021 -0.97772 -0.92049 -0.83346 -0.78562 -0.72409 -0.69846 -0.68742 -0.68258 -0.64015 -0.56948 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74107 1.22731 0.97799 1.00760 1.10077 0.83534 1.80104 1.79163 1.80254 0.20971 0.21120 0.20984 0.74225 0.62045 0.75636 0.60676 0.33346 0.70833 1.13236 0.85942 0.94584 0.92105 1.25026 0.95792 1.22722 0.48837 0.21466 0.44736 1.13254 0.85914 0.97382 0.87634 1.20220 1.06792 1.09335 0.42458 0.23473 0.38186 1.17438 0.81393 0.73449 0.66006 0.86224 0.80144 0.91242 0.10090 0.07267 0.20717 1.17441 0.81399 0.75866 0.36743 0.82408 0.87278 0.88557 0.05170 -0.12424 -0.18561 1.17464 0.81372 0.79126 0.37890 0.83917 0.85411 0.76351 0.12706 0.05900 0.13007 1.17434 0.81397 0.75399 0.40567 0.87443 0.89960 0.84662 -0.09581 -0.19277 0.06642 1.17439 0.81406 0.75179 0.55642 0.84148 0.87500 0.89804 0.19096 0.13344 0.21201 1.17438 0.81402 0.75324 0.55455 0.83741 0.89272 0.88310 0.13176 0.21408 0.11697 1.17438 0.81400 0.75489 0.51465 0.89163 0.89170 0.83451 0.09156 0.04035 0.20696 1.17442 0.81414 0.75541 0.52726 0.83313 0.88584 0.88489 0.12402 0.18073 0.05046 1.17442 0.81413 0.75611 0.52929 0.83358 0.86944 0.90056 0.13672 0.04186 0.16614 1.17441 0.81402 0.74692 0.79868 0.85054 0.90684 0.83546 0.13646 0.21237 0.22767 1.17443 0.81416 0.75614 0.53760 0.84306 0.87632 0.88075 0.19693 0.10089 0.06045 1.17443 0.81413 0.75179 0.68389 0.84192 0.93748 0.81571 0.12062 0.20706 0.21519 0.51179 0.25753 0.51574 0.24719 0.51497 0.23449 0.51040 0.21774 0.51597 0.25461 0.51560 0.25630 0.50239 0.19204 0.51560 0.25370 0.46804 0.16428 0.50653 0.22078 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O C C C C C C C C C C C C H H H H H H H H H H 0.316343 -0.444448 -0.246497 -0.339702 0.561228 0.068553 0.453541 -0.447579 -0.372235 -0.214639 -0.230298 -0.222237 -0.703394 -0.240727 -0.562205 0.230681 0.237064 0.250537 0.271863 0.229416 0.228099 0.305563 0.230705 0.367681 0.272686 0.00000 5.10759347e-01 1.54275128e+00 -4.49553406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2982 3.9213 -1.1427 4.2857 -89.9355 -93.8878 -94.7078 -2.3562 4.1357 7.4605 2.9082 -1.0441 -1.8641 -2.3562 4.1357 7.4605 -76.2827 17.4224 -3.1444 -24.6353 20.2070 -28.0780 -28.9594 4.9539 -1.4176 -6.9603 -3431.7306 -1126.7054 -637.5492 -48.8661 252.4519 64.7223 101.9391 257.8041 132.5366 -684.1585 -664.5816 -319.2519 51.5525 77.2492 -27.4725 0 -1010.8844875 9.58E-9 3.151E-5 2.1621527,-0.7762484,-1.3859044,-1.7517521,3.0747629,5.5466928 C01 [X(C12H10O2S1)] 0.5107593 1.5427513 -0.4495534 @ -0.000031149 -0.000048070 0.000007884 -0.000043297 0.000032396 0.000011830 -0.000018049 0.000004013 0.000012249 0.000120740 0.000002899 -0.000067097 -0.000049874 -0.000032608 -0.000067379 -0.000092470 0.000014318 0.000050029 0.000049842 -0.000036503 0.000040281 -0.000002253 0.000015991 0.000051287 0.000019677 0.000029213 0.000027105 0.000009808 0.000046795 -0.000064231 -0.000002121 -0.000004175 -0.000003797 -0.000004052 0.000012124 0.000006660 0.000014323 0.000029797 -0.000006810 0.000001545 0.000003051 -0.000004476 -0.000021079 0.000010770 0.000052961 0.000012172 0.000004936 0.000005190 0.000004920 -0.000001459 -0.000020330 -0.000007138 0.000004675 -0.000011749 -0.000020085 -0.000035652 0.000008916 0.000002236 -0.000000590 0.000001434 0.000005683 0.000010159 -0.000002008 0.000000697 0.000009731 -0.000005673 0.000007115 0.000002753 -0.000000690 0.000018093 -0.000055151 -0.000017220 0.000024716 -0.000019412 -0.000004365 208.1921999999999 AuxInfo=1/0/N:14,11,12,8,9,10,15,13,5,7,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:25SOO1CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s6;s5;s5;s7;s8;s9;s1s7;s11s12;s1s10;s4;s8;s9;s10;s11;s12;s13;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000268894 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1921999999999 0 1 AuxInfo=1/0/N:14,11,12,8,9,10,15,13,5,7,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:25SOO1CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s6;s5;s5;s7;s8;s9;s1s7;s11s12;s1s10;s4;s8;s9;s10;s11;s12;s13;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25377.inp" -scrdir="/scratch/" chk=000268894-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000268894 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000053 0.028173 0.008910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.116216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.1168426434 178 412 178 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:14,11,12,8,9,10,15,13,5,7,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:25SOO1CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s6;s5;s5;s7;s8;s9;s1s7;s11s12;s1s10;s4;s8;s9;s10;s11;s12;s13;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.454718 0.000000 4.633786 2.627693 0.000000 5.249505 1.456245 2.418495 0.000000 5.649703 2.464569 3.440250 1.531775 0.000000 4.058950 2.446311 1.272309 1.552852 2.550158 0.000000 2.642230 3.825742 2.409329 2.629262 3.238415 1.477202 0.000000 6.215274 3.481097 4.746664 2.558002 1.415020 3.707522 4.073583 0.000000 5.999459 3.129455 3.604546 2.557931 1.417769 3.064140 3.764232 2.444759 0.000000 2.642651 4.541861 3.762724 3.130437 3.345302 2.616546 1.453984 3.667356 4.091837 0.000000 7.021384 4.674022 5.858345 3.859981 2.455685 4.879987 5.129097 1.413410 2.826683 4.603139 0.000000 6.825150 4.415999 4.973205 3.856297 2.453019 4.405960 4.881342 2.821797 1.410929 4.942762 2.446919 0.000000 1.774461 4.936028 2.880219 3.914706 4.544240 2.502829 1.396444 5.426952 4.833981 2.369610 6.393195 5.892167 0.000000 7.298080 5.057308 5.953471 4.369038 2.837700 5.163862 5.470841 2.447755 2.450385 5.165157 1.413494 1.415644 6.595863 0.000000 1.803150 5.882598 4.772459 4.494376 4.658807 3.782695 2.368135 4.875676 5.262216 1.379061 5.633486 5.965820 2.534969 6.134652 0.000000 5.278508 2.082994 3.165130 1.109524 2.166197 2.175137 2.847799 2.624433 3.457858 2.990458 4.035084 4.617828 4.164839 4.850663 4.316949 0.000000 6.333123 3.671081 5.100294 2.757419 2.177808 3.987437 4.267782 1.097955 3.439401 3.693133 2.179242 3.919522 5.647157 3.441813 4.869182 2.361968 0.000000 5.939548 3.063847 3.007607 2.757774 2.180224 2.851047 3.719536 3.438366 1.096314 4.405212 3.922935 2.177085 4.580320 3.443419 5.526915 3.819362 4.344917 0.000000 3.695926 4.332414 4.211779 2.890118 2.847052 2.952855 2.252092 2.803139 3.818026 1.090934 3.745291 4.550465 3.399821 4.522629 2.172271 2.574327 2.699622 4.377235 0.000000 7.672645 5.546576 6.847405 4.734898 3.446567 5.806462 5.946270 2.178425 3.922341 5.222180 1.095717 3.441184 7.213132 2.179526 6.139868 4.715680 2.507645 5.018548 4.261171 0.000000 7.347169 5.161775 5.465408 4.731777 3.444640 5.089304 5.561746 3.917580 2.175292 5.744409 3.439947 1.095785 6.407953 2.179945 6.670154 5.587191 5.015270 2.505085 5.477088 4.347036 0.000000 2.510879 5.149083 2.718207 4.382655 5.131633 2.842634 2.228217 6.180231 5.258694 3.419653 7.160416 6.376011 1.088616 7.245907 3.600916 4.766574 6.459043 4.784591 4.406179 8.049449 6.775245 0.000000 8.113572 6.116412 6.990531 5.464673 3.933398 6.225929 6.461820 3.441572 3.442919 6.081224 2.180262 2.182078 7.526622 1.095699 6.936296 5.925761 4.347809 4.347971 5.435418 2.512483 2.512047 8.180770 0.000000 6.319711 1.002769 1.982458 1.983676 3.043121 2.299522 3.773014 4.253636 3.388676 4.766956 5.395111 4.740083 4.662818 5.597562 6.029885 2.754258 4.542182 2.986822 4.777042 6.339525 5.333069 4.669738 6.645131 0.000000 2.517862 6.757571 5.835284 5.333973 5.346738 4.794239 3.425961 5.309007 5.986331 2.233652 5.911023 6.521233 3.591373 6.487860 1.088059 5.043745 5.213054 6.373859 2.660172 6.245280 7.239587 4.634557 7.185987 6.993584 0.000000 C12H10O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1921999999999 AuxInfo=1/0/N:14,11,12,8,9,10,15,13,5,7,4,6,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,14.1/rA:25SOO1CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;s4;s3s4;s6;s5;s5;s7;s8;s9;s1s7;s11s12;s1s10;s4;s8;s9;s10;s11;s12;s13;s14;s2;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8344098 0.3486932 0.2867972 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= 6555 NPrTT= 33240 LenC2= 6002 LenP2D= 20251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 9.67D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1010.55943265125 -1010.53420280143 0.025229849818 -1010.79114839062 -0.256945589193 -1010.73593347076 0.055214919861 -1010.86806808974 -0.132134618984 -1010.88297410613 -0.014906016383 -1010.88425718256 -0.001283076432 -1010.88438235634 -0.000125173779 -1010.88441039471 -0.000028038371 -1010.88455595057 -0.000145555860 -1010.88455521973 0.000000730838 -1010.88455639062 -0.000001170892 -1010.88455642183 -0.000000031208 -1010.88455645470 -0.000000032873 -1010.88455645640 -0.000000001696 -1010.88455645679 -0.000000000388 -1010.88455645681 -0.000000000020 -1010.88455645679 0.000000000017 -1010.88455646 18 1.006836892127e+03 -4.388275514953e+03 1.363437223726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781482. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 3.35D+02 8.81D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 9.30D+01 2.14D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 7.13D-01 1.41D-01. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 1.19D-03 6.62D-03. 63 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 2.82D-07 6.38D-05. 9 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 4.13D-11 7.36D-07. 3 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 5.88D-15 7.59D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.766 6.022 148.514 5.970 16.085 116.181 295.463 8.234 320.644 26.341 56.717 246.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1304.300S Thu Mar 1 00:25:50 2018 -88.14643 -18.77850 -18.75225 -10.00904 -9.96833 -9.95668 -9.95221 -9.94405 -9.93577 -9.92452 -9.91493 -9.91463 -9.91398 -9.91346 -9.91227 -7.74793 -5.76954 -5.76463 -5.76022 -0.97773 -0.92050 -0.83346 -0.78564 -0.72409 -0.69846 -0.68743 -0.68258 -0.64015 -0.56948 -0.55510 -0.53947 -0.53297 -0.50563 -0.47728 -0.47173 -0.43728 -0.42701 -0.41652 -0.39851 -0.39473 -0.38672 -0.38047 -0.37815 -0.36914 -0.35809 -0.34055 -0.33454 -0.32890 -0.31609 -0.30798 -0.28313 -0.25635 -0.24459 -0.23794 -0.23415 -0.22601 -0.21287 -0.11213 -0.06001 -0.04999 -0.04455 -0.01641 0.03198 0.03378 0.06308 0.08383 0.09079 0.10069 0.10517 0.12254 0.12602 0.12968 0.13911 0.14507 0.15910 0.15988 0.18800 0.19446 0.20875 0.21309 0.22209 0.23219 0.24367 0.25274 0.25595 0.26315 0.27515 0.27908 0.28989 0.29667 0.30719 0.31630 0.32383 0.32874 0.33989 0.34337 0.34853 0.35995 0.36533 0.36649 0.37297 0.38226 0.40198 0.40551 0.41803 0.42465 0.42648 0.43918 0.45540 0.46476 0.47923 0.48975 0.50272 0.51184 0.51895 0.52948 0.55215 0.56571 0.57859 0.60568 0.61216 0.61778 0.62473 0.63443 0.65547 0.66819 0.68095 0.70492 0.71669 0.72798 0.75067 0.79957 0.81834 0.83141 0.86941 0.89950 0.90568 0.91339 0.92957 0.95020 0.95720 0.98129 0.99887 1.01288 1.02757 1.04744 1.06081 1.10939 1.13416 1.16864 1.18583 1.23330 1.25197 1.29145 1.34891 1.37344 1.50032 1.68039 1.74682 5.05848 5.08695 5.18838 7.33693 22.27295 22.37320 22.47357 22.52594 22.54903 22.57217 22.61991 22.64353 22.65864 22.67498 22.69864 22.76947 41.52875 41.54331 191.58329 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O C C C C C C C C C C C C H H H H H H H H H H 0.316381 -0.444387 -0.246456 -0.339918 0.561226 0.068430 0.453717 -0.447515 -0.372328 -0.214600 -0.230231 -0.222192 -0.703465 -0.240839 -0.562241 0.230717 0.237088 0.250551 0.271840 0.229393 0.228085 0.305573 0.230766 0.367698 0.272708 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 S O O C C C C C C C C C C C C 0.316381 -0.076689 -0.246456 -0.109202 0.561226 0.068430 0.453717 -0.210426 -0.121777 0.057240 -0.000838 0.005893 -0.397892 -0.010073 -0.289534 0.00000 5.68351417e-01 -1.58651233e+00 -5.51957671e-02 1.70766278e+02 6.02246641e+00 1.48513917e+02 5.96970489e+00 1.60853588e+01 1.16181312e+02 0.0005 0.0012 0.0016 2.9324 6.1421 14.9050 32.8549 39.0546 50.7690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.8320 38.9184 50.7666 89.0169 137.0307 156.6390 189.0090 237.3715 294.7915 336.4746 369.6558 402.5736 430.5237 467.3538 479.4204 510.6439 572.8603 601.2242 611.6503 615.3112 684.9985 704.3982 705.0277 717.3925 769.8769 798.9090 806.0552 831.7076 849.0898 854.1613 885.4891 890.6476 927.3567 978.0823 985.8325 990.6268 997.9415 1026.2879 1042.4430 1082.3424 1100.8596 1173.2447 1177.8581 1188.0004 1190.8769 1210.3346 1244.4395 1282.5600 1337.1092 1367.0002 1368.9838 1387.0807 1443.3971 1455.1454 1481.1641 1527.9405 1565.0860 1595.7621 1610.3532 2981.9473 3110.9854 3124.9771 3135.8652 3147.6285 3164.8000 3195.5121 3237.7461 3244.2009 3373.0436 4.8332 5.5573 4.4764 8.3056 6.1655 5.7765 6.2185 5.3304 6.4029 6.5861 5.8729 2.7969 3.9239 1.6195 6.1053 2.1289 4.2181 7.5608 4.0663 6.4944 3.7701 1.4530 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