Gaussian 09 GINC-KIMIK2028 CBGUSER 000033163 EM64L-G09RevD.01 2-May-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 124.1173 0 1 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:20SOOCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28622.inp" -scrdir="/scratch/" chk=000033163.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 000033163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 4 6 5 8 7 20 5 9 10 11 12 7 13 14 15 16 17 18 19 1.8069 1.819 1.4216 1.4211 1.4216 0.9724 1.5206 1.0943 1.0951 1.0965 1.0972 1.5206 1.0943 1.095 1.0947 1.0953 1.0944 1.0933 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 7 1 1 1 5 5 9 2 2 2 4 4 11 1 1 1 7 7 13 3 3 3 6 6 15 2 2 2 17 17 18 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 8 20 5 9 10 9 10 10 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 98.2428 111.5272 107.0453 111.4118 109.5204 107.963 109.67 109.3839 108.8391 110.0674 109.0574 110.0485 109.1793 110.3245 108.1227 111.4193 109.3507 107.7844 109.7534 109.5049 108.9754 110.0587 108.2595 108.8543 109.876 111.3485 108.3704 110.5198 108.3412 110.5399 108.5708 110.1834 108.6206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 8 8 8 5 5 5 20 20 20 1 1 1 9 9 9 10 10 10 1 1 1 13 13 13 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 4 6 6 6 5 5 5 8 8 8 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 5 9 10 7 13 14 4 11 12 17 18 19 6 15 16 2 11 12 2 11 12 2 11 12 3 15 16 3 15 16 3 15 16 -179.9988 -58.4904 59.8753 -179.9988 -58.4953 59.8363 176.5448 -63.7041 54.7453 -61.9275 179.2347 60.3246 -179.3869 -59.2809 58.3228 -60.2167 -179.8937 61.4186 178.3619 58.6848 -60.0028 59.0675 -60.6096 -179.2972 -60.2192 -179.3422 60.584 178.5118 59.3888 -60.685 58.926 -60.197 179.7292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 120 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 20 20 20 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= 2926 NPrTT= 14064 LenC2= 2731 LenP2D= 9113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.47D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00263 0.00282 0.00484 0.00535 0.00817 0.01414 0.05005 0.05065 0.05247 0.05474 0.05786 0.05847 0.05951 0.06238 0.10129 0.10593 0.10821 0.11121 0.11146 0.11724 0.13573 0.13666 0.13759 0.13958 0.15611 0.15979 0.16150 0.16848 0.20250 0.21535 0.22207 0.22538 0.23186 0.25093 0.25540 0.28328 0.30370 0.31478 0.34002 0.34158 0.34221 0.34279 0.34293 0.34315 0.34331 0.34413 0.34503 0.34714 0.35648 0.40977 0.41817 0.44672 0.53141 RFO step: Lambda=-1.81161037D-08. 1 2 3 0.00162234 0.00000180 0.00000000 0.00000117 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.58744 3.58784 2.76725 2.75960 2.77939 1.87016 2.88093 2.08785 2.08507 2.10763 2.10275 2.88045 2.08795 2.08530 2.10299 2.09817 2.09961 2.08098 2.10135 1.69612 1.96034 1.91583 1.92810 1.88028 1.90731 1.90612 1.92793 1.91345 1.88268 1.91918 1.92927 1.91536 1.92502 1.89250 1.92997 1.88238 1.90657 1.90640 1.92578 1.91218 1.87135 1.92821 1.94643 1.90352 1.91447 1.89940 1.94570 1.85427 1.94940 1.90801 1.89782 1.90783 -2.74533 -0.66456 1.41325 -2.74984 -0.66637 1.41071 3.04392 -1.15099 0.93798 -1.05903 -3.13616 1.06807 2.93187 -1.27899 0.83583 -1.14816 3.04434 0.96045 3.06998 0.97930 -1.10460 0.96423 -1.12645 3.07283 -1.15841 3.03656 0.95789 3.05587 0.96766 -1.11102 0.95285 -1.13536 3.06915 0.00002 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00015 0.00018 0.00000 0.00017 0.00005 -0.00002 -0.00009 -0.00004 -0.00002 -0.00001 -0.00001 -0.00008 -0.00005 -0.00002 -0.00005 -0.00003 -0.00002 -0.00004 -0.00003 -0.00020 -0.00015 -0.00001 0.00020 -0.00017 -0.00015 0.00010 -0.00009 0.00011 -0.00001 0.00006 -0.00007 0.00004 0.00003 -0.00006 0.00007 -0.00013 -0.00018 0.00013 -0.00002 0.00013 -0.00001 -0.00001 -0.00006 0.00008 0.00001 0.00001 -0.00004 -0.00005 -0.00012 0.00008 0.00002 0.00012 -0.00047 -0.00034 -0.00039 -0.00050 -0.00037 -0.00040 0.00166 0.00175 0.00167 0.00017 0.00013 0.00008 -0.00010 -0.00003 -0.00007 -0.00033 -0.00043 -0.00041 -0.00031 -0.00040 -0.00038 -0.00045 -0.00054 -0.00052 0.00004 0.00002 -0.00004 0.00007 0.00006 0.00000 -0.00015 -0.00017 -0.00023 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00008 0.00001 0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00007 0.00006 -0.00008 0.00006 0.00001 -0.00006 0.00003 0.00005 -0.00007 0.00007 -0.00002 -0.00007 -0.00004 0.00008 -0.00004 0.00006 0.00001 0.00003 0.00003 0.00000 -0.00008 0.00005 -0.00005 -0.00004 -0.00009 -0.00006 0.00051 0.00041 0.00044 0.00087 0.00075 0.00075 -0.00024 -0.00018 -0.00015 -0.00011 -0.00022 -0.00018 -0.00005 0.00007 0.00008 -0.00001 0.00011 0.00012 -0.00003 0.00008 0.00009 -0.00004 0.00007 0.00005 0.00001 0.00011 0.00009 0.00003 0.00014 0.00012 0.00014 0.00018 0.00001 0.00017 0.00004 -0.00002 -0.00008 -0.00004 -0.00001 0.00000 0.00001 -0.00011 -0.00006 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00015 -0.00014 -0.00003 0.00011 -0.00016 -0.00011 0.00009 -0.00004 0.00011 0.00002 -0.00001 -0.00001 -0.00004 0.00009 -0.00005 0.00001 -0.00010 -0.00013 0.00006 0.00005 0.00011 -0.00008 -0.00005 0.00002 0.00003 0.00007 0.00002 -0.00001 -0.00002 -0.00012 0.00001 0.00007 0.00007 -0.00051 -0.00043 -0.00045 0.00002 0.00004 0.00004 0.00254 0.00249 0.00242 -0.00007 -0.00006 -0.00007 -0.00021 -0.00025 -0.00025 -0.00038 -0.00036 -0.00033 -0.00032 -0.00030 -0.00026 -0.00048 -0.00046 -0.00043 0.00000 0.00009 0.00001 0.00008 0.00017 0.00009 -0.00013 -0.00003 -0.00012 3.58758 3.58802 2.76725 2.75977 2.77943 1.87013 2.88085 2.08781 2.08506 2.10763 2.10276 2.88034 2.08789 2.08528 2.10296 2.09816 2.09958 2.08095 2.10131 1.69598 1.96020 1.91579 1.92821 1.88012 1.90720 1.90621 1.92789 1.91356 1.88269 1.91917 1.92926 1.91532 1.92511 1.89244 1.92998 1.88228 1.90644 1.90647 1.92582 1.91229 1.87127 1.92816 1.94644 1.90355 1.91454 1.89942 1.94569 1.85425 1.94928 1.90802 1.89789 1.90791 -2.74583 -0.66499 1.41280 -2.74982 -0.66633 1.41075 3.04646 -1.14850 0.94040 -1.05909 -3.13621 1.06800 2.93166 -1.27924 0.83558 -1.14854 3.04398 0.96012 3.06966 0.97900 -1.10486 0.96375 -1.12691 3.07241 -1.15841 3.03666 0.95790 3.05594 0.96783 -1.11093 0.95273 -1.13539 3.06904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000008 0.006833 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.536788e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 4 6 5 8 7 20 5 9 10 11 12 7 13 14 15 16 17 18 19 1.8984 1.8986 1.4644 1.4603 1.4708 0.9896 1.5245 1.1048 1.1034 1.1153 1.1127 1.5243 1.1049 1.1035 1.1129 1.1103 1.1111 1.1012 1.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 7 1 1 1 5 5 9 2 2 2 4 4 11 1 1 1 7 7 13 3 3 3 6 6 15 2 2 2 17 17 18 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 8 20 5 9 10 9 10 10 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 97.1807 112.3191 109.7689 110.4718 107.7322 109.2811 109.2125 110.4624 109.6328 107.8694 109.9607 110.5388 109.7421 110.2955 108.432 110.5789 107.8522 109.2385 109.2289 110.3389 109.56 107.2203 110.4783 111.5221 109.0638 109.6912 108.8274 111.4804 106.2418 111.6922 109.321 108.737 109.3109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 8 8 8 5 5 5 20 20 20 1 1 1 9 9 9 10 10 10 1 1 1 13 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 4 4 4 6 6 6 5 5 5 8 8 8 7 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 5 9 10 7 13 14 4 11 12 17 18 19 6 15 16 2 11 12 2 11 12 2 11 12 3 15 16 3 15 16 3 15 -157.2957 -38.0765 80.9734 -157.5541 -38.1801 80.828 174.4039 -65.947 53.7421 -60.6777 -179.6885 61.1958 167.984 -73.2807 47.8894 -65.7847 174.428 55.0295 175.8969 56.1096 -63.289 55.2462 -64.541 176.0604 -66.3721 173.9824 54.8831 175.0882 55.4427 -63.6565 54.5943 -65.0512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.1173 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:20SOOCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.082130 0.000000 3.089722 6.135493 0.000000 1.806896 2.411750 4.622362 0.000000 2.753743 1.421601 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-0.01514 0.06122 -0.04139 -0.04612 0.01958 -0.00650 -0.03520 0.02945 -0.04441 -0.00080 -0.00805 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 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74102 1.22740 0.97693 1.00929 1.07071 0.87094 1.78927 1.79564 1.81217 0.21227 0.21156 0.20883 0.58477 0.66323 0.87552 0.29034 0.48243 0.90629 1.13230 0.85947 0.94155 0.88914 1.08309 1.19439 1.17073 0.25868 0.33305 0.38114 1.13231 0.85953 0.94441 0.90351 1.15213 1.19573 1.11349 0.36047 0.38542 0.38427 1.17422 0.81417 0.71781 0.76513 0.86445 0.88125 0.95336 0.07811 0.15420 0.28260 1.17435 0.81419 0.74517 0.58665 0.89720 0.86982 0.84785 0.08469 0.11925 0.10457 1.17423 0.81421 0.71944 0.74733 0.84763 0.89699 0.94844 0.07579 0.14864 0.27483 1.17434 0.81426 0.74484 0.59297 0.92183 0.89712 0.79658 0.15537 0.14896 0.06895 1.17430 0.81433 0.75132 0.64213 0.77460 0.93098 0.95937 0.08045 0.17066 0.20889 0.51313 0.24180 0.51314 0.22723 0.52177 0.28023 0.51912 0.27891 0.51307 0.24378 0.51277 0.22722 0.52348 0.27825 0.52087 0.27130 0.51923 0.27565 0.51763 0.24520 0.52007 0.28298 0.50019 0.15076 -0.3589 1.6433 0.4561 1.7427 -37.2902 -53.9528 -59.6307 1.5576 -8.7534 -0.8006 13.0010 -3.6615 -9.3395 1.5576 -8.7534 -0.8006 -24.7302 -2.2181 2.8231 -2.3979 -26.8840 10.3983 5.0643 1.7739 0.4426 0.6028 -1687.7038 -252.2932 -149.5622 83.4936 -16.8684 18.4304 -0.7489 11.1739 0.8568 -340.4026 -400.4172 -62.4687 -4.2872 10.5450 -3.8272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:20SOOCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.167050 0.000000 3.167442 6.278148 0.000000 1.898391 2.416317 4.852024 0.000000 2.820016 1.464365 5.901093 1.524523 0.000000 1.898604 4.855875 2.411225 2.847745 4.204184 0.000000 2.821796 5.908985 1.470789 4.205952 5.503584 1.524266 0.000000 4.420078 1.460320 7.414446 3.743769 2.429219 6.184735 7.215853 0.000000 2.470259 3.375686 4.935948 1.104842 2.157174 2.765272 4.272292 4.570149 0.000000 2.490908 2.633658 5.321975 1.103372 2.172029 3.204327 4.428286 4.039770 1.804795 0.000000 3.815981 2.122114 6.853862 2.171816 1.115311 4.961851 6.352117 2.743717 2.469526 2.543225 0.000000 2.958430 2.127412 5.766725 2.176960 1.112729 4.360420 5.630373 2.655295 2.523923 3.095657 1.807448 0.000000 2.472182 4.948572 3.373648 2.768245 4.274785 1.104896 2.157199 6.358504 2.606254 2.788096 4.854081 4.664610 0.000000 2.490595 5.318812 2.617371 3.202340 4.423186 1.103492 2.170328 6.546906 2.782917 3.783823 5.101179 4.367833 1.804128 0.000000 3.809556 6.852770 2.132353 4.950926 6.340714 2.160998 1.112854 8.197021 4.838100 5.092504 7.094166 6.494229 2.453509 2.533289 0.000000 2.949138 5.770094 2.143403 4.352655 5.622055 2.167181 1.110305 7.095551 4.653348 4.364178 6.495947 5.895159 2.516180 3.086779 1.807962 0.000000 4.491111 2.134309 7.273101 4.075888 2.721134 6.283413 7.285824 1.111067 4.791586 4.619157 3.167388 2.468459 6.626255 6.512818 8.294713 7.276087 0.000000 4.928172 2.060275 7.818982 4.474497 3.349667 6.748378 7.624687 1.101205 5.412752 4.606368 3.713704 3.654961 6.918406 7.235884 8.640319 7.357406 1.804646 0.000000 5.182707 2.137632 8.261918 4.144467 2.728807 6.818458 7.973030 1.111988 4.825434 4.362486 2.573230 3.029522 6.874380 7.113784 8.894363 7.896891 1.806855 1.805285 0.000000 3.942341 6.966404 0.989645 5.699161 6.729140 3.276062 2.031560 8.077040 5.861799 6.089163 7.714093 6.616218 4.140543 3.574867 2.492578 2.353886 7.938392 8.381330 8.979780 0.000000 4.8189865 0.5752879 0.5385332 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= 108 108 109 109 109 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14064 LenC2= 2716 LenP2D= 9000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.84D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 108 108 108 108 109 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -745.484860677069 -745.521832255893 -0.036971578824 -745.651476721001 -0.129644465108 -745.653492643094 -0.002015922093 -745.658473349316 -0.004980706223 -745.658578034842 -0.000104685526 -745.658583073457 -0.000005038615 -745.658583966022 -0.000000892564 -745.658555100984 0.000028865038 -745.658555188743 -0.000000087759 -745.658555171840 0.000000016903 -745.658555200398 -0.000000028558 -745.658555200697 -0.000000000300 -745.658555200715 -0.000000000018 -745.658555200707 0.000000000008 -745.658555201 15 7.436102293339e+02 -2.688696917713e+03 7.351113578885e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21033156. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41191744e-01 6.46511447e-01 1.79455954e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001172401 -0.043072034 -0.004687954 -0.013726090 -0.006632808 0.024007389 0.006007804 -0.005830456 -0.029102029 0.014250812 0.013855755 0.005923343 -0.009432444 0.008983477 -0.007069578 -0.015361188 0.007420328 -0.002037658 0.004173551 0.007789613 0.013973401 0.008681578 -0.007635862 0.003230308 -0.000282251 0.005734010 -0.005609626 0.002861395 0.006171352 0.005281366 0.005934105 0.011145332 -0.003636583 -0.001226870 -0.003792929 -0.011067444 -0.000475079 0.003918642 0.006740854 -0.004431697 0.006322447 -0.003720242 -0.005106520 0.011573999 0.008392952 0.005318367 -0.002376924 0.012478839 0.002972246 -0.005380208 -0.010550939 0.000065793 -0.002996607 0.004936386 0.010700722 0.006308289 -0.003729661 -0.012096637 -0.011505417 -0.003753126 0.043072034 0.010499572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.671613072871 -745.671625805426 -0.000012732555 -745.671625885296 -0.000000079870 -745.671625905444 -0.000000020148 -745.671625922576 -0.000000017132 -745.671625922664 -0.000000000088 -745.671625922676 -0.000000000012 -745.671625922677 -0.000000000001 -745.671625923 8 7.429101924321e+02 -2.666854660902e+03 7.246922355854e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21031716. IVT= 57566 IEndB= 57566 NGot= 939524096 MDV= 919441575 LenX= 919441575 LenY= 919428590 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= 6328 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 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 -88.058577 -18.757220 -18.756702 -9.949043 -9.944640 -9.931368 -9.917442 -9.917052 -7.658903 -5.682411 -5.678066 -5.667280 -0.927172 -0.922999 -0.727168 -0.690414 -0.628396 -0.591358 -0.540640 -0.514769 -0.463203 -0.435667 -0.425385 -0.403902 -0.398143 -0.369457 -0.361714 -0.358724 -0.341159 -0.326274 -0.300239 -0.276226 -0.263713 -0.257177 -0.215882 -0.199632 -0.170100 0.014353 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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 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|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74107 1.22731 0.97808 1.00872 1.07617 0.89015 1.78743 1.79387 1.81287 0.21290 0.21219 0.20910 0.55515 0.63453 0.87939 0.31569 0.49921 0.96076 1.13241 0.85938 0.94730 0.90766 1.08577 1.14768 1.17208 0.28572 0.32129 0.40821 1.13238 0.85949 0.94636 0.91784 1.22322 1.07544 1.13150 0.43528 0.29779 0.43126 1.17433 0.81419 0.71763 0.77813 0.84606 0.85475 0.94297 0.09296 0.16892 0.26526 1.17444 0.81422 0.74516 0.59769 0.88182 0.82904 0.86782 0.06818 0.10899 0.13229 1.17434 0.81422 0.71998 0.75640 0.82060 0.87786 0.94443 0.09052 0.15837 0.26342 1.17443 0.81429 0.74437 0.60180 0.91354 0.82481 0.83800 0.14433 0.11225 0.11768 1.17437 0.81437 0.74902 0.65790 0.77698 0.91608 0.93560 0.09409 0.17765 0.19945 0.50891 0.25432 0.50868 0.22698 0.51323 0.29350 0.51088 0.28542 0.50918 0.25656 0.50838 0.22460 0.51428 0.28977 0.51190 0.28048 0.51209 0.28258 0.51390 0.25068 0.51244 0.29034 0.48996 0.16230 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O C C C C C H H H H H H H H H H H H 0.205391 -0.267496 -0.450558 -0.655205 -0.219656 -0.620121 -0.285480 -0.495515 0.236776 0.264339 0.193264 0.203697 0.234262 0.267029 0.195958 0.207621 0.205328 0.235419 0.197213 0.347733 0.00000 -6.64018787e-02 7.62999257e-01 1.64606298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1688 1.9394 0.4184 1.9911 -40.0918 -52.9214 -59.6478 1.1378 -9.8491 -1.1197 10.7952 -2.0344 -8.7608 1.1378 -9.8491 -1.1197 -7.0034 -1.0963 -2.3411 -5.0638 -23.7043 12.3098 4.1159 3.7191 0.4432 4.6124 -1870.6531 -274.6774 -130.6126 67.5386 -70.4265 29.4344 -7.1249 8.5572 -5.3439 -340.7333 -417.1300 -67.6023 -19.1093 5.3132 -5.6871 0 -745.6716259 5.041E-9 1.49E-5 8.0259782,-1.5125104,-6.5134678,0.8459007,-7.322572,-0.8325048 C01 [X(C5H12O2S1)] -0.0664019 0.7629993 0.1646063 @ 0.000005080 -0.000023682 -0.000003843 -0.000035966 -0.000008573 0.000012443 -0.000002888 -0.000011135 -0.000012065 0.000031228 0.000040853 -0.000004658 -0.000006127 0.000014092 0.000000904 -0.000045728 0.000020045 0.000002578 0.000015319 0.000014781 0.000011602 0.000046418 0.000011397 -0.000009243 -0.000003606 -0.000014232 0.000003797 -0.000004467 -0.000008364 0.000001214 0.000000083 -0.000007450 -0.000000232 -0.000000797 -0.000001925 0.000006937 -0.000001827 -0.000017194 -0.000013056 0.000006771 -0.000010004 -0.000005371 0.000000521 -0.000009072 -0.000013857 -0.000004789 -0.000001013 -0.000008524 0.000001159 -0.000000355 0.000020139 -0.000000747 0.000004973 0.000004755 -0.000010886 -0.000000713 0.000016190 0.000011248 0.000007571 -0.000009710 124.1173 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:20SOOCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000033163 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H12O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.1173 0 1 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:20SOOCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29179.inp" -scrdir="/scratch/" chk=000033163-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 000033163 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 12 12 12 12 12 1 1 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 1.0078250 1.0078250 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 1 1 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 (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| 0.000109 0.000031 0.061164 0.018261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.839158e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 453.5806009660 112 252 112 37 37 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.1173 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:20SOOCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.167050 0.000000 3.167442 6.278148 0.000000 1.898390 2.416316 4.852025 0.000000 2.820016 1.464364 5.901093 1.524523 0.000000 1.898604 4.855874 2.411226 2.847745 4.204184 0.000000 2.821796 5.908984 1.470789 4.205952 5.503584 1.524266 0.000000 4.420079 1.460320 7.414447 3.743768 2.429218 6.184735 7.215853 0.000000 2.470258 3.375686 4.935948 1.104843 2.157174 2.765272 4.272291 4.570150 0.000000 2.490908 2.633658 5.321976 1.103372 2.172028 3.204327 4.428287 4.039770 1.804796 0.000000 3.815981 2.122114 6.853863 2.171816 1.115312 4.961851 6.352118 2.743717 2.469526 2.543225 0.000000 2.958430 2.127412 5.766726 2.176961 1.112730 4.360420 5.630373 2.655295 2.523923 3.095658 1.807449 0.000000 2.472183 4.948572 3.373649 2.768246 4.274786 1.104896 2.157200 6.358505 2.606255 2.788096 4.854082 4.664611 0.000000 2.490595 5.318812 2.617372 3.202341 4.423186 1.103493 2.170329 6.546906 2.782916 3.783823 5.101179 4.367833 1.804129 0.000000 3.809556 6.852770 2.132353 4.950926 6.340714 2.160999 1.112854 8.197021 4.838100 5.092505 7.094166 6.494229 2.453509 2.533290 0.000000 2.949138 5.770094 2.143404 4.352654 5.622055 2.167181 1.110305 7.095551 4.653347 4.364178 6.495947 5.895160 2.516180 3.086780 1.807962 0.000000 4.491111 2.134308 7.273101 4.075888 2.721134 6.283413 7.285824 1.111067 4.791586 4.619157 3.167388 2.468458 6.626256 6.512817 8.294713 7.276086 0.000000 4.928172 2.060275 7.818982 4.474497 3.349667 6.748378 7.624687 1.101205 5.412752 4.606368 3.713704 3.654961 6.918406 7.235884 8.640319 7.357406 1.804646 0.000000 5.182707 2.137632 8.261919 4.144468 2.728808 6.818458 7.973031 1.111988 4.825435 4.362486 2.573230 3.029523 6.874381 7.113785 8.894363 7.896891 1.806856 1.805286 0.000000 3.942341 6.966404 0.989645 5.699161 6.729140 3.276062 2.031560 8.077040 5.861799 6.089163 7.714094 6.616218 4.140544 3.574867 2.492578 2.353886 7.938392 8.381331 8.979781 0.000000 C5H12O2S 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 0 124.1173 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/rA:20SOOCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s1;s3s6;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;; 4.8189866 0.5752879 0.5385332 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= 2926 NPrTT= 14064 LenC2= 2716 LenP2D= 9000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.84D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -745.506863628670 -745.533576226335 -0.026712597666 -745.663629526084 -0.130053299748 -745.665886322703 -0.002256796619 -745.671369892577 -0.005483569874 -745.671604299673 -0.000234407096 -745.671609617443 -0.000005317770 -745.671611056479 -0.000001439036 -745.671643148212 -0.000032091733 -745.671643222100 -0.000000073887 -745.671643203925 0.000000018175 -745.671643239853 -0.000000035928 -745.671643240728 -0.000000000874 -745.671643240744 -0.000000000017 -745.671643240753 -0.000000000009 -745.671643241 15 7.429101290317e+02 -2.666854489359e+03 7.246921161205e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21031904. IVT= 57754 IEndB= 57754 NGot= 939524096 MDV= 919441387 LenX= 919441387 LenY= 919428402 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21023496. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.40D-15 1.59D-09 XBig12= 1.00D+02 3.85D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.40D-15 1.59D-09 XBig12= 1.09D+01 5.91D-01. 60 vectors produced by pass 2 Test12= 4.40D-15 1.59D-09 XBig12= 3.07D-02 2.56D-02. 60 vectors produced by pass 3 Test12= 4.40D-15 1.59D-09 XBig12= 5.94D-06 2.39D-04. 27 vectors produced by pass 4 Test12= 4.40D-15 1.59D-09 XBig12= 1.70D-10 1.49D-06. 3 vectors produced by pass 5 Test12= 4.40D-15 1.59D-09 XBig12= 7.24D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 270 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.504 -0.787 74.887 -1.786 0.532 58.993 147.042 -2.289 126.199 -0.794 0.359 95.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT364.600S Tue May 2 21:42:41 2017 -88.05858 -18.75723 -18.75670 -9.94904 -9.94464 -9.93137 -9.91744 -9.91706 -7.65891 -5.68242 -5.67807 -5.66729 -0.92718 -0.92300 -0.72717 -0.69041 -0.62840 -0.59136 -0.54064 -0.51477 -0.46320 -0.43567 -0.42539 -0.40390 -0.39815 -0.36946 -0.36172 -0.35873 -0.34116 -0.32627 -0.30024 -0.27622 -0.26372 -0.25718 -0.21588 -0.19964 -0.17011 0.01435 0.02366 0.04784 0.06809 0.09079 0.10464 0.11141 0.11321 0.13888 0.15435 0.15734 0.16531 0.16909 0.17659 0.18276 0.19084 0.19790 0.20765 0.22457 0.24642 0.25219 0.27636 0.29119 0.30957 0.31757 0.32256 0.33541 0.34173 0.34517 0.36896 0.37744 0.42920 0.48662 0.50128 0.54214 0.61531 0.65157 0.66656 0.71345 0.75936 0.77351 0.82576 0.83470 0.86025 0.86992 0.89301 0.92044 0.92960 0.94611 0.98936 0.99735 1.01341 1.05273 1.07532 1.08998 1.11115 1.12060 1.14254 1.20923 1.24168 1.31745 1.61593 1.70310 5.17185 5.17338 5.29288 7.37780 22.47641 22.48385 22.53485 22.61068 22.62606 41.46899 41.51923 191.61105 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 S O O C C C C C H H H H H H H H H H H H 0.205414 -0.267499 -0.450547 -0.655205 -0.219600 -0.620228 -0.285416 -0.495540 0.236781 0.264332 0.193242 0.203678 0.234281 0.267048 0.195945 0.207606 0.205342 0.235418 0.197224 0.347725 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 0.205414 -0.267499 -0.102822 -0.154091 0.177320 -0.118899 0.118135 0.142443 0.00000 6.41001561e-02 7.73449095e-01 -1.06478308e-01 1.09504076e+02 -7.87366098e-01 7.48873111e+01 -1.78560864e+00 5.31542482e-01 5.89925223e+01 -11.5176 0.0020 0.0022 0.0032 3.8466 12.7578 33.1009 40.3853 57.4701 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 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 31.9816 40.2994 57.4280 95.1101 116.0278 162.4676 212.0021 226.8315 251.2994 271.1250 314.2507 441.5386 485.6843 633.1358 641.0993 785.2232 834.3769 931.9663 951.3841 991.3568 1002.1007 1028.3398 1038.5825 1095.9653 1115.2640 1139.9708 1143.9892 1183.1886 1200.7163 1230.0147 1256.9088 1279.7711 1308.7181 1374.6084 1403.2640 1428.1063 1432.3061 1436.7050 1458.1880 1463.3122 1469.1567 1480.0898 2905.1424 2924.1774 2930.7118 2966.6956 2993.1927 2996.2283 3014.4020 3015.0652 3084.3713 3089.9998 3104.2243 3578.7873 5.9462 3.1684 3.3398 3.3136 3.3099 3.7933 1.4337 1.2225 1.9608 2.0492 2.6800 2.7332 2.9050 5.1457 3.4007 2.3663 2.1331 2.1124 2.3076 1.6737 1.6199 2.5486 2.5422 3.2420 1.2970 1.3063 1.1417 1.2015 1.1170 1.2857 1.2611 1.1807 1.2601 1.3174 1.4087 1.1017 1.1043 1.1464 1.0514 1.0671 1.0788 1.0706 1.0569 1.0364 1.0586 1.1002 1.0983 1.1024 1.0598 1.0597 1.1068 1.1076 1.0969 1.0666 0.0036 0.0030 0.0065 0.0177 0.0263 0.0590 0.0380 0.0371 0.0730 0.0888 0.1559 0.3139 0.4037 1.2153 0.8235 0.8596 0.8750 1.0810 1.2306 0.9691 0.9585 1.5879 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