Gaussian 09 GINC-KIMIK2028 CBGUSER 000294824 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 124.1173 0 1 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/E:(2,3)/CRV:4.3,6.1/rA:16SOO1CCCC3CHHHHHHHH/rB:;;s2;s1s4;s1s4;s2s3;s7;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2226.inp" -scrdir="/scratch/" chk=000294824.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 000294824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 8 5 6 4 7 7 5 6 9 10 11 12 13 8 14 15 16 1.8389 1.8387 1.4562 1.3829 1.2071 1.5345 1.5352 1.1087 1.1008 1.096 1.0963 1.1001 1.4868 1.102 1.1026 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 2 2 2 5 5 6 1 1 1 4 4 10 1 1 1 4 4 12 2 2 3 7 7 7 14 14 15 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 6 7 5 6 9 6 9 9 4 10 11 10 11 11 4 12 13 12 13 13 3 8 8 14 15 16 15 16 16 78.8407 118.6589 107.1264 108.5617 109.7806 99.0625 115.9402 115.5893 90.9166 113.1432 114.0909 113.8248 115.455 108.6859 90.9042 114.059 113.1296 115.4243 113.9468 108.6575 121.6193 108.6647 129.7159 110.7651 112.512 110.7608 107.7586 107.0557 107.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 5 7 7 7 4 4 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 6 6 6 4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 4 10 11 4 12 13 5 6 9 3 8 1 10 11 1 10 11 1 10 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 3.6444 -112.8549 122.2009 -3.6427 -122.1499 112.9831 -136.3532 117.5455 -9.6798 0.3502 -179.7421 -117.0718 -1.1744 125.5575 -4.3377 111.5598 -121.7083 119.9929 -124.1096 2.6223 115.9384 -126.7422 0.0339 4.3383 121.6577 -111.5662 -120.2392 -2.9198 123.8563 -120.179 0.5017 121.1882 59.7188 -179.6004 -58.9139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11516 LenC2= 2236 LenP2D= 7937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.60D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00926 0.00941 0.01926 0.02923 0.03647 0.04012 0.04303 0.05159 0.05637 0.05927 0.06786 0.07390 0.07673 0.07906 0.09097 0.10167 0.10286 0.11948 0.14609 0.15866 0.16200 0.16522 0.21729 0.22564 0.24780 0.25007 0.27552 0.27965 0.29767 0.32813 0.33040 0.33469 0.33483 0.33596 0.33678 0.33940 0.34114 0.34248 0.34609 0.48899 0.96721 RFO step: Lambda=-3.88664854D-08. 1 2 0.00064323 0.00000029 0.00000678 0.00000677 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.64880 3.64854 2.80177 2.66571 2.36204 2.91813 2.92370 2.08486 2.07921 2.07635 2.07627 2.07955 2.85757 2.08616 2.07674 2.08592 1.29885 2.05232 1.95503 1.98006 1.90101 1.71251 1.96301 1.94813 1.57749 1.91385 1.98567 1.96785 2.03793 1.95000 1.57604 1.98668 1.91196 2.03797 1.96743 1.95190 2.15165 1.93064 2.20090 1.90711 1.94468 1.90821 1.91580 1.86963 1.91685 0.30804 -1.68853 2.39671 -0.30743 -2.39567 1.68780 -2.37325 1.99069 -0.19054 -0.00804 3.13293 -2.46134 -0.51417 1.77887 -0.37701 1.57016 -2.41999 1.67377 -2.66224 -0.36920 2.44236 -1.79750 0.49799 0.37704 2.42036 -1.56733 -1.68517 0.35815 2.65365 -2.11055 0.00946 2.13153 1.03039 -3.13278 -1.01071 0.00003 0.00003 -0.00008 0.00006 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00009 -0.00019 0.00018 0.00009 0.00012 0.00015 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00011 0.00002 -0.00004 -0.00002 0.00005 0.00000 0.00002 -0.00002 0.00016 0.00011 -0.00015 -0.00004 -0.00005 0.00000 0.00015 -0.00011 0.00010 -0.00006 -0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00008 -0.00006 -0.00009 0.00011 0.00002 0.00010 -0.00065 -0.00069 -0.00067 0.00066 0.00067 0.00071 -0.00019 -0.00016 -0.00015 -0.00003 0.00013 0.00086 0.00105 0.00096 0.00083 0.00102 0.00093 0.00082 0.00101 0.00092 -0.00088 -0.00094 -0.00105 -0.00083 -0.00088 -0.00100 -0.00085 -0.00091 -0.00102 -0.00010 -0.00005 -0.00002 0.00007 0.00012 0.00015 0.00017 0.00017 -0.00016 0.00004 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00008 0.00003 0.00007 0.00011 0.00006 -0.00012 -0.00016 0.00000 -0.00011 -0.00001 0.00001 -0.00006 0.00012 0.00000 -0.00001 -0.00010 -0.00005 -0.00002 0.00014 -0.00015 0.00004 0.00011 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 -0.00009 0.00003 0.00009 -0.00001 -0.00070 -0.00083 -0.00076 0.00014 0.00001 -0.00011 -0.00022 -0.00009 0.00002 -0.00010 0.00004 -0.00018 -0.00029 -0.00016 0.00008 0.00005 0.00020 -0.00002 -0.00004 0.00010 0.00015 0.00013 0.00027 0.00017 0.00017 0.00018 0.00004 0.00004 0.00005 0.00008 0.00007 -0.00035 0.00022 0.00006 0.00010 0.00015 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00009 -0.00007 -0.00002 0.00005 0.00016 0.00009 -0.00011 -0.00018 0.00019 0.00000 -0.00017 -0.00004 -0.00011 0.00012 0.00018 -0.00013 -0.00001 -0.00011 -0.00004 0.00012 -0.00019 0.00004 0.00015 -0.00006 -0.00007 -0.00007 0.00010 -0.00001 0.00011 -0.00068 -0.00071 -0.00075 0.00068 0.00075 0.00070 -0.00088 -0.00100 -0.00092 0.00011 0.00015 0.00075 0.00083 0.00087 0.00084 0.00092 0.00096 0.00064 0.00072 0.00076 -0.00080 -0.00088 -0.00086 -0.00084 -0.00092 -0.00090 -0.00070 -0.00078 -0.00075 0.00007 0.00012 0.00016 0.00011 0.00015 0.00019 3.64888 3.64861 2.80142 2.66593 2.36210 2.91823 2.92385 2.08486 2.07919 2.07635 2.07627 2.07954 2.85758 2.08615 2.07671 2.08592 1.29893 2.05226 1.95501 1.98010 1.90117 1.71260 1.96290 1.94795 1.57767 1.91385 1.98550 1.96782 2.03782 1.95012 1.57622 1.98655 1.91195 2.03786 1.96739 1.95202 2.15146 1.93068 2.20104 1.90705 1.94460 1.90814 1.91590 1.86962 1.91696 0.30736 -1.68925 2.39596 -0.30675 -2.39492 1.68850 -2.37412 1.98969 -0.19145 -0.00792 3.13307 -2.46059 -0.51334 1.77973 -0.37617 1.57108 -2.41903 1.67442 -2.66152 -0.36844 2.44156 -1.79839 0.49713 0.37620 2.41944 -1.56823 -1.68586 0.35737 2.65289 -2.11048 0.00958 2.13169 1.03050 -3.13263 -1.01052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.002540 0.000643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.531388e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 8 5 6 4 7 7 5 6 9 10 11 12 13 8 14 15 16 1.9309 1.9307 1.4826 1.4106 1.2499 1.5442 1.5472 1.1033 1.1003 1.0988 1.0987 1.1005 1.5122 1.1039 1.099 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 2 2 2 5 5 6 1 1 1 4 4 10 1 1 1 4 4 12 2 2 3 7 7 7 14 14 15 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 6 7 5 6 9 6 9 9 4 10 11 10 11 11 4 12 13 12 13 13 3 8 8 14 15 16 15 16 16 74.4184 117.5893 112.0149 113.4488 108.9199 98.1198 112.4723 111.6194 90.3834 109.6555 113.7706 112.7496 116.765 111.7266 90.3005 113.8283 109.5472 116.7672 112.7254 111.8354 123.2804 110.6175 126.102 109.2692 111.4217 109.3323 109.7672 107.1222 109.8274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 5 5 5 7 7 7 4 4 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 5 5 5 6 6 6 4 4 4 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 4 10 11 4 12 13 5 6 9 3 8 1 10 11 1 10 11 1 10 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 17.6494 -96.7459 137.3215 -17.6146 -137.2617 96.7039 -135.9771 114.058 -10.9169 -0.4605 179.5035 -141.0247 -29.4599 101.9215 -21.6012 89.9636 -138.6551 95.9002 -152.535 -21.1536 139.9369 -102.9894 28.5326 21.6027 138.6763 -89.8016 -96.553 20.5207 152.0427 -120.9255 0.542 122.1276 59.0372 -179.4953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.1173 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/E:(2,3)/CRV:4.3,6.1/rA:16SOO1CCCC3CHHHHHHHH/rB:;;s2;s1s4;s1s4;s2s3;s7;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.408458 0.000000 5.127468 2.262727 0.000000 2.413855 1.456205 2.725640 0.000000 1.838944 2.406511 3.993227 1.534503 0.000000 1.838683 2.429129 3.785931 1.535205 2.335310 0.000000 4.697643 1.382903 1.207121 2.442245 3.579118 3.467903 0.000000 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-1.29289 0.13096 -1.25633 0.11886 -0.19567 0.12826 0.42937 -0.02755 0.16308 -0.90833 0.28213 -0.05674 0.55782 0.79166 -0.32490 0.77886 0.03621 -0.15660 -0.26677 0.25400 -0.56838 -0.06947 0.09598 0.23282 -0.22746 0.83537 -0.18658 0.02721 -0.02794 -0.26686 -0.23245 0.08787 -0.10623 -0.10213 -0.63111 -0.42189 -1.21717 -0.03349 -0.86822 1.06396 -0.25121 0.84363 0.39565 -1.44166 -0.09250 0.32550 1.30410 0.02302 0.11535 -0.13871 -0.00716 0.02116 -0.00512 -0.03349 -0.07924 -0.04768 -0.00311 -0.10405 -0.05594 -0.02549 -0.02499 -0.00651 -0.00001 0.00004 0.00001 -0.00033 -0.00008 -0.00005 0.00001 -0.00035 -0.00009 -0.00001 0.00002 0.00001 0.00377 0.00202 -0.00724 0.09126 -0.00887 -0.07172 0.06092 -0.00124 0.07021 0.10020 -0.04153 0.01991 -0.13947 -0.04603 0.00316 -0.12959 -0.15705 -0.03794 0.04534 -0.01080 -0.01145 -0.00285 -0.00008 -0.09781 -0.02367 0.00775 -0.02761 0.01543 -0.01339 0.04259 -0.00857 0.04387 0.06842 -0.08079 -0.03502 -0.08858 -0.02267 -0.00107 0.04652 0.02824 -0.05557 0.02274 0.01729 0.03944 -0.02241 -0.00481 -0.01587 -0.00167 -0.00802 0.00864 -0.00751 0.03337 0.01091 0.02807 -0.07227 0.14365 -0.12294 0.00635 0.03096 -0.01424 0.02186 -0.13732 0.06214 0.12908 0.24331 0.05153 0.13091 -0.19968 -0.14639 -0.07218 0.86160 0.58599 0.31043 -0.37304 0.09040 0.78544 -0.37617 0.02789 0.00127 -0.04995 -0.00092 -0.00001 0.00136 0.00823 0.02155 0.00318 0.00219 0.00794 0.00453 -0.00183 -0.00187 0.00150 0.00002 -0.00019 0.00011 0.00109 0.00015 0.00004 0.00000 0.00379 0.00028 -0.00004 -0.00003 -0.00003 -0.01296 -0.00881 0.00177 0.00779 0.00018 -0.01937 0.02673 0.00369 0.03379 0.06165 -0.01594 -0.00894 -0.08676 -0.02527 -0.00006 -0.10728 -0.10858 -0.02737 0.03843 0.01017 -0.04393 0.00500 -0.00330 -0.27035 -0.08372 0.12248 -0.34367 0.59528 -0.72866 0.42172 -0.42364 0.70460 0.67266 -1.21242 -0.84426 -0.96211 -0.46377 0.00628 0.25365 0.37641 -0.35685 0.20484 -0.15737 -0.12550 0.04113 -0.21353 -0.25722 -0.12517 0.15472 0.12018 -0.25471 0.01138 -0.28943 0.23487 -0.32569 0.61705 -0.22033 0.02694 0.14414 0.33142 -0.05613 -0.11205 0.23116 -0.30175 -0.62690 -0.20340 -1.35407 0.19849 -0.01861 0.02415 -1.64255 -0.90633 -0.70142 0.57042 -0.19136 -1.05985 -0.03461 -0.10102 -0.09186 0.12953 0.00333 -0.00349 0.00071 -0.02157 -0.11256 -0.00593 -0.00288 -0.11681 -0.05267 -0.00149 0.01778 -0.00426 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74104 1.22737 0.97722 1.00934 1.07578 0.86483 1.79829 1.79202 1.80627 0.21095 0.21207 0.20955 0.69812 0.61569 0.80213 0.55440 0.41187 0.74430 1.13239 0.85927 0.95374 0.87518 0.98760 1.23526 1.21308 0.12717 0.46176 0.41702 1.13245 0.85924 0.97403 0.83071 1.30626 1.04109 1.06674 0.44354 0.32304 0.24096 1.17444 0.81407 0.75032 0.53484 0.74229 0.87301 0.93610 -0.00291 0.02698 0.14596 1.17426 0.81420 0.72433 0.75470 0.84578 0.91118 0.91822 0.14898 0.15730 0.26891 1.17427 0.81420 0.72480 0.75174 0.83531 0.91696 0.92260 0.15325 0.17036 0.24881 1.17459 0.81404 0.81508 0.18363 0.85244 0.77385 0.84481 0.04600 0.12355 0.08197 1.17413 0.81435 0.72738 0.70767 0.90891 0.92966 0.92311 0.17987 0.20944 0.19999 0.50771 0.20567 0.50756 0.21175 0.51329 0.21870 0.51299 0.21614 0.50805 0.21452 0.50328 0.24775 0.50490 0.23464 0.50333 0.24819 -1.3428 -0.7430 0.6209 1.6556 -58.0364 -51.4588 -58.6496 2.8981 -7.9798 3.4432 -1.9882 4.5895 -2.6013 2.8981 -7.9798 3.4432 -101.1248 16.3634 -17.5306 -14.4341 -4.4545 -4.0117 -14.9157 4.9199 -5.2385 -0.5676 -1510.3605 -206.1161 -243.2214 -14.2364 -147.7075 -18.8507 2.8306 -124.2537 10.5925 -259.4991 -304.2055 -73.2360 18.7573 -34.1046 1.4811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/E:(2,3)/CRV:4.3,6.1/rA:16SOO1CCCC3CHHHHHHHH/rB:;;s2;s1s4;s1s4;s2s3;s7;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.769373 0.000000 5.188626 2.342499 0.000000 2.480466 1.482632 2.796169 0.000000 1.930861 2.509823 4.100019 1.544210 0.000000 1.930723 2.533274 3.844695 1.547156 2.335204 0.000000 4.940697 1.410635 1.249936 2.474938 3.681941 3.549066 0.000000 6.167961 2.403910 2.465030 3.790104 4.809535 4.743730 1.512163 0.000000 3.014614 2.115690 2.309072 1.103261 2.214537 2.206506 2.511631 3.999124 0.000000 2.523492 2.620701 4.625013 2.215682 1.100272 2.856889 3.928813 4.765311 3.102161 0.000000 2.577941 3.184611 4.343601 2.262747 1.098758 3.265122 4.111848 5.265298 2.488257 1.820140 0.000000 2.578542 3.215510 3.916399 2.265393 3.264935 1.098714 3.902598 5.159364 2.474806 3.919510 4.048121 0.000000 2.521993 2.649468 4.337466 2.218139 2.855578 1.100452 3.770469 4.681177 3.095133 2.975019 3.918470 1.821424 0.000000 6.852846 3.142515 2.801890 4.439164 5.309270 5.590162 2.146424 1.103949 4.502715 5.272920 5.567466 6.023875 5.631376 0.000000 6.075647 2.428547 3.339984 3.911172 4.711383 4.746894 2.169851 1.098965 4.393631 4.423144 5.275789 5.329470 4.471659 1.801953 0.000000 6.799742 3.150876 2.796519 4.450742 5.645120 5.175198 2.147135 1.103820 4.590111 5.656499 6.170598 5.407916 5.052287 1.776129 1.802513 0.000000 4.9593415 0.7685326 0.7495394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11516 LenC2= 2228 LenP2D= 7848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.86D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -743.107415465482 -743.081693737684 0.025721727798 -743.233505994294 -0.151812256609 -743.183073624674 0.050432369620 -743.288254527400 -0.105180902726 -743.300262761448 -0.012008234048 -743.300520966075 -0.000258204627 -743.300551601099 -0.000030635024 -743.300552352963 -0.000000751863 -743.300515747712 0.000036605250 -743.300515931381 -0.000000183669 -743.300515903858 0.000000027524 -743.300515937548 -0.000000033690 -743.300515940789 -0.000000003242 -743.300515940849 -0.000000000059 -743.300515940856 -0.000000000007 -743.300515940857 -0.000000000001 -743.300515941 17 7.412650135333e+02 -2.644683698775e+03 7.147436643128e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15893326. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.28307274e-01 -2.92334449e-01 2.44299804e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.046248628 -0.001713824 0.021766747 0.003331612 -0.008641074 0.013164017 -0.013684727 0.033842397 -0.059018349 -0.011666319 -0.000528921 -0.008177657 -0.004525099 -0.015819830 -0.013121619 -0.009607686 0.019310910 0.000608167 0.005264921 -0.024554976 0.042471161 -0.016947677 -0.007729873 0.011053559 0.001199711 -0.001001386 0.004006260 -0.002012455 0.002322785 0.001174887 0.002129321 0.000943507 -0.003370225 0.001764713 0.002103128 -0.002751948 -0.001520188 -0.002769743 -0.000405818 -0.001169245 0.000499313 -0.002716518 0.002470271 0.001785771 -0.002769725 -0.001275781 0.001951818 -0.001912939 0.059018349 0.015687222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.313948668383 -743.313956517663 -0.000007849280 -743.313956294026 0.000000223637 -743.313956642068 -0.000000348042 -743.313956677113 -0.000000035045 -743.313956682420 -0.000000005307 -743.313956682569 -0.000000000148 -743.313956682585 -0.000000000016 -743.313956682577 0.000000000008 -743.313956683 9 7.406706500441e+02 -2.619071753762e+03 7.022964550761e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15892046. IVT= 52278 IEndB= 52278 NGot= 939524096 MDV= 924563289 LenX= 924563289 LenY= 924552032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74109 1.22728 0.97835 1.00878 1.08037 0.88917 1.79261 1.79140 1.80973 0.21246 0.21258 0.20956 0.61613 0.60075 0.83937 0.49729 0.45842 0.87907 1.13245 0.85924 0.95592 0.88800 0.97617 1.22774 1.20359 0.15506 0.45945 0.41621 1.13254 0.85917 0.97734 0.85480 1.30256 1.03032 1.04280 0.45096 0.33084 0.26078 1.17448 0.81407 0.74898 0.53897 0.73239 0.86873 0.93489 0.01581 0.03244 0.09723 1.17437 0.81420 0.72514 0.76900 0.77921 0.88435 0.95976 0.10737 0.13041 0.33047 1.17438 0.81420 0.72603 0.76480 0.75753 0.92795 0.93608 0.11715 0.22149 0.23039 1.17472 0.81405 0.81650 0.22262 0.84156 0.75764 0.81609 0.05318 0.12739 0.08083 1.17417 0.81436 0.72836 0.71229 0.88992 0.92957 0.92798 0.17063 0.20692 0.20119 0.50781 0.21775 0.50754 0.21669 0.51204 0.21805 0.51178 0.21371 0.50750 0.21874 0.50232 0.24740 0.50637 0.23967 0.50243 0.24761 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C H H H H H H H H 0.155569 -0.273830 -0.242110 0.042009 -0.674287 -0.669990 0.295425 -0.755374 0.274439 0.275775 0.269913 0.274512 0.273761 0.250274 0.253957 0.249957 0.00000 -5.95965728e-01 -4.59503903e-01 5.48641028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5148 -1.1679 1.3945 2.3671 -58.6529 -52.0432 -58.1590 1.8386 -5.3394 3.5544 -2.3679 4.2418 -1.8739 1.8386 -5.3394 3.5544 -119.1887 8.3019 4.6454 -17.1392 -10.7755 5.9028 -16.8466 -1.3475 0.9821 -0.9683 -1710.4520 -211.2699 -190.0189 -50.2649 -86.4385 -50.3263 1.3738 -65.1430 5.4956 -295.0912 -330.9734 -65.6904 20.6486 -16.8615 -13.3329 0 -743.3139567 6.904E-9 3.422E-5 -1.7604657,3.1536913,-1.3932256,1.3669416,-3.9697021,2.6425992 C01 [X(C5H8O2S1)] -0.5959657 -0.4595039 0.548641 @ 0.000047624 0.000007669 0.000000739 0.000133766 -0.000004092 -0.000007127 0.000021979 0.000019043 -0.000020251 -0.000123484 -0.000035945 0.000038685 -0.000017797 -0.000042294 -0.000020174 -0.000022629 0.000051348 0.000007400 -0.000086958 -0.000008187 0.000005749 -0.000004559 -0.000016659 0.000031035 0.000015675 0.000003776 -0.000004144 0.000005015 0.000014730 -0.000000849 0.000002768 0.000018556 -0.000012065 0.000004849 -0.000002182 -0.000021525 0.000008872 -0.000008643 -0.000009987 0.000002767 0.000001388 0.000007427 0.000011504 0.000002641 0.000002528 0.000000606 -0.000001148 0.000002559 124.1173 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/E:(2,3)/CRV:4.3,6.1/rA:16SOO1CCCC3CHHHHHHHH/rB:;;s2;s1s4;s1s4;s2s3;s7;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000294824 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H8O2S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.1173 0 1 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/E:(2,3)/CRV:4.3,6.1/rA:16SOO1CCCC3CHHHHHHHH/rB:;;s2;s1s4;s1s4;s2s3;s7;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2777.inp" -scrdir="/scratch/" chk=000294824-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 000294824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000054 0.156313 0.041727 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.523924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 432.7906558986 104 236 104 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/E:(2,3)/CRV:4.3,6.1/rA:16SOO1CCCC3CHHHHHHHH/rB:;;s2;s1s4;s1s4;s2s3;s7;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 3.769373 0.000000 5.188626 2.342499 0.000000 2.480467 1.482632 2.796169 0.000000 1.930861 2.509823 4.100018 1.544210 0.000000 1.930724 2.533275 3.844695 1.547156 2.335204 0.000000 4.940697 1.410635 1.249936 2.474938 3.681941 3.549067 0.000000 6.167961 2.403910 2.465031 3.790103 4.809534 4.743730 1.512163 0.000000 3.014614 2.115690 2.309071 1.103262 2.214538 2.206506 2.511631 3.999125 0.000000 2.523493 2.620701 4.625012 2.215682 1.100272 2.856890 3.928813 4.765311 3.102162 0.000000 2.577941 3.184611 4.343601 2.262747 1.098758 3.265122 4.111848 5.265298 2.488257 1.820140 0.000000 2.578542 3.215510 3.916398 2.265393 3.264934 1.098713 3.902598 5.159364 2.474807 3.919509 4.048120 0.000000 2.521993 2.649468 4.337466 2.218139 2.855578 1.100452 3.770469 4.681177 3.095134 2.975019 3.918469 1.821423 0.000000 6.852846 3.142515 2.801891 4.439164 5.309270 5.590163 2.146425 1.103949 4.502716 5.272921 5.567467 6.023876 5.631377 0.000000 6.075648 2.428547 3.339985 3.911172 4.711382 4.746894 2.169851 1.098965 4.393632 4.423144 5.275789 5.329470 4.471659 1.801954 0.000000 6.799742 3.150876 2.796519 4.450741 5.645119 5.175198 2.147135 1.103820 4.590110 5.656498 6.170598 5.407916 5.052287 1.776129 1.802513 0.000000 C5H8O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,5,6,7,4,3,2,1/E:(2,3)/CRV:4.3,6.1/rA:16SOO1CCCC3CHHHHHHHH/rB:;;s2;s1s4;s1s4;s2s3;s7;s4;s5;s5;s6;s6;s8;s8;s8;/rC:;;;;;;;;;;;;;;;; 4.9593404 0.7685326 0.7495393 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2346 NPrTT= 11516 LenC2= 2228 LenP2D= 7848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.86D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 103 103 103 103 103 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -743.116434231005 -743.043150082972 0.073284148033 -743.230224909630 -0.187074826658 -743.174708684986 0.055516224644 -743.296537909182 -0.121829224196 -743.313518960734 -0.016981051552 -743.313984558156 -0.000465597422 -743.313990570009 -0.000006011853 -743.313975990630 0.000014579379 -743.313976065558 -0.000000074928 -743.313976233530 -0.000000167971 -743.313976282463 -0.000000048934 -743.313976298058 -0.000000015594 -743.313976299014 -0.000000000957 -743.313976299064 -0.000000000050 -743.313976299064 0.000000000000 -743.313976299067 -0.000000000003 -743.313976299 17 7.406705395783e+02 -2.619071509194e+03 7.022963374182e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15892218. IVT= 52450 IEndB= 52450 NGot= 939524096 MDV= 924563117 LenX= 924563117 LenY= 924551860 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15883187. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.74D-15 1.96D-09 XBig12= 1.23D+02 4.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.74D-15 1.96D-09 XBig12= 4.73D+01 2.09D+00. 48 vectors produced by pass 2 Test12= 4.74D-15 1.96D-09 XBig12= 2.38D-01 9.54D-02. 48 vectors produced by pass 3 Test12= 4.74D-15 1.96D-09 XBig12= 1.26D-04 1.87D-03. 28 vectors produced by pass 4 Test12= 4.74D-15 1.96D-09 XBig12= 2.32D-08 2.55D-05. 5 vectors produced by pass 5 Test12= 4.74D-15 1.96D-09 XBig12= 2.26D-12 1.73D-07. 1 vectors produced by pass 6 Test12= 4.74D-15 1.96D-09 XBig12= 5.01D-16 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 226 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.750 0.014 64.101 -0.713 3.508 60.418 160.367 -4.256 119.250 1.702 -0.675 104.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT294.400S 2018-04-17T04:12:03.000+02:00 -88.08400 -18.81487 -18.77012 -10.04116 -9.98014 -9.93648 -9.93616 -9.91593 -7.68414 -5.70677 -5.70459 -5.69236 -1.01494 -0.94116 -0.78674 -0.69819 -0.63092 -0.62404 -0.53626 -0.51297 -0.46008 -0.43586 -0.42765 -0.40839 -0.38282 -0.37720 -0.37656 -0.36529 -0.33505 -0.31283 -0.30507 -0.28266 -0.26563 -0.23847 -0.19524 -0.05842 -0.03375 -0.01040 0.05770 0.08917 0.10261 0.11079 0.11801 0.12921 0.13986 0.16118 0.16612 0.16727 0.18379 0.20522 0.22889 0.23549 0.25001 0.25131 0.26062 0.26593 0.27003 0.28584 0.34360 0.35394 0.36678 0.37772 0.38376 0.41700 0.44379 0.47574 0.49496 0.55410 0.59579 0.59870 0.60034 0.64254 0.69056 0.69372 0.79451 0.81332 0.82347 0.84141 0.87307 0.93109 0.96646 1.01296 1.03889 1.05875 1.08539 1.10894 1.13217 1.15717 1.23523 1.27716 1.61268 1.68509 5.12877 5.13987 5.15223 7.32088 22.34872 22.45111 22.55205 22.59315 22.60357 41.48550 41.50757 191.54829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O C C C C C H H H H H H H H 0.155617 -0.273788 -0.242129 0.041770 -0.674257 -0.670017 0.295472 -0.755333 0.274512 0.275783 0.269915 0.274521 0.273780 0.250266 0.253946 0.249943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 S O O C C C C C 0.155617 -0.273788 -0.242129 0.316282 -0.128559 -0.121716 0.295472 -0.001178 0.00000 -5.86510489e-01 -6.10311058e-01 3.88420431e-01 1.02749593e+02 1.39861998e-02 6.41005649e+01 -7.13088956e-01 3.50831959e+00 6.04177870e+01 -46.5553 -10.4508 -0.0020 0.0019 0.0031 6.8406 10.5395 28.8964 77.9625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.5418 18.4111 77.9213 100.3608 209.3806 296.4265 357.7532 433.5665 495.2189 571.8969 602.5757 616.7630 683.6440 815.1580 849.3117 880.5599 940.8729 998.8358 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