Gaussian 09 GINC-KIMIK2029 CBGUSER 000247690 EM64L-G09RevD.01 25-Jan-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 222.2204999999999 0 1 AuxInfo=1/0/N:12,14,10,11,7,8,9,13,6,4,5,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:29SSOO1O1NCCC3CCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s1s4s6;s1;s2;s10;s2s3s5;s11;s7;s7;s8;s8;s6;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17041.inp" -scrdir="/scratch/" chk=000247690.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 000247690 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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 R27 R28 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 14 14 14 9 10 11 13 8 13 9 13 7 9 19 8 15 16 17 18 12 20 21 14 22 23 24 25 26 27 28 29 1.8064 1.8299 1.8266 1.7781 1.463 1.3575 1.2114 1.2026 1.4801 1.3771 1.0293 1.5301 1.1197 1.1168 1.1075 1.1042 1.5103 1.1065 1.114 1.5099 1.1091 1.1097 1.0997 1.0984 1.0996 1.1021 1.0982 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 9 11 8 7 7 9 6 6 6 8 8 15 3 3 3 7 7 17 1 1 4 1 1 1 12 12 20 2 2 2 14 14 22 10 10 10 24 24 25 2 2 3 11 11 11 27 27 28 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 13 13 9 19 19 8 15 16 15 16 16 7 17 18 17 18 18 4 6 6 12 20 21 20 21 21 14 22 23 22 23 23 24 25 26 25 26 26 3 5 5 27 28 29 28 29 29 101.2727 101.2872 119.1131 120.2491 116.0967 122.9137 111.6109 109.5537 109.0137 110.1533 109.945 106.4217 110.675 100.2017 108.7964 112.5349 113.5153 110.2759 122.2576 111.7533 125.9664 108.2885 107.769 109.5139 112.2374 111.8723 107.0625 110.7098 109.9379 105.3067 111.323 112.0681 107.2722 112.1269 112.593 110.8474 107.0917 106.864 106.9902 104.8277 128.6088 126.5626 111.7172 112.7433 111.1256 107.3655 106.5393 107.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 13 13 13 11 11 13 13 13 8 8 9 9 9 19 19 19 7 7 19 19 6 6 6 15 15 15 16 16 16 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 10 10 10 11 11 11 13 13 8 8 8 13 13 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 4 6 12 20 21 14 22 23 3 5 7 17 18 2 5 8 15 16 8 15 16 1 4 1 4 3 17 18 3 17 18 3 17 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 -0.5511 177.8146 125.2114 -113.1568 2.9764 72.7651 -50.6479 -165.9087 179.4229 -0.243 72.4625 -168.5828 -52.9124 177.4173 -2.9078 -113.8916 8.3821 124.4675 56.535 178.8087 -65.106 177.1913 -4.5163 7.4396 -174.268 -97.7342 151.0713 24.9345 140.3373 29.1428 -96.994 23.3665 -87.828 146.0352 -61.8153 59.0375 178.8479 179.3446 -59.8025 60.0078 58.9663 179.8191 -60.3705 -66.4027 54.6161 174.7553 56.2077 177.2265 -62.6343 176.3518 -62.6294 57.5099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 174 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 29 29 29 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= 7503 NPrTT= 36383 LenC2= 6367 LenP2D= 19619. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.02D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00310 0.00410 0.00465 0.00631 0.00721 0.00862 0.01037 0.01340 0.01569 0.02392 0.03588 0.04111 0.04557 0.05033 0.05219 0.05440 0.05467 0.05631 0.05664 0.05730 0.05827 0.05860 0.05901 0.06466 0.08909 0.09429 0.11629 0.11716 0.11971 0.13090 0.13818 0.13882 0.14292 0.15305 0.15914 0.15999 0.16018 0.16064 0.16094 0.16316 0.17221 0.21748 0.22118 0.22290 0.22388 0.23240 0.23816 0.24583 0.24671 0.25032 0.25166 0.25346 0.26853 0.27951 0.29310 0.31246 0.31552 0.31884 0.31934 0.32183 0.32652 0.32708 0.32909 0.32994 0.33256 0.33438 0.33722 0.33754 0.33797 0.33878 0.33889 0.34514 0.35627 0.40682 0.43143 0.49243 0.50565 0.90784 0.98293 1.05423 RFO step: Lambda=-4.87521625D-08. 1 2 3 0.00170820 0.00000187 0.00000000 0.00000130 0.00000002 0.00000002 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 R27 R28 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 A42 A43 A44 A45 A46 A47 A48 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 3.55456 3.58168 3.59999 3.44934 2.84626 2.61313 2.38242 2.37159 2.77744 2.59600 1.94276 2.90610 2.08831 2.09534 2.07933 2.08748 2.89878 2.08359 2.08450 2.89638 2.08196 2.08432 2.08522 2.08638 2.09280 2.08419 2.08571 2.09129 1.70605 1.71089 2.05632 2.11810 2.04171 2.12319 1.97765 1.86313 1.94564 1.90445 1.90268 1.86634 1.98971 1.77009 1.89881 1.93223 1.94043 1.92554 2.14866 1.94861 2.18591 1.96585 1.82868 1.83746 1.96621 1.94353 1.91453 1.96529 1.85500 1.80907 1.95181 1.96571 1.90857 1.92881 1.94842 1.91882 1.89333 1.88499 1.88781 1.89692 2.19676 2.18948 1.93321 1.94725 1.91365 1.89820 1.88286 1.88694 0.08760 -3.05741 1.57539 -2.56467 -0.54567 1.40525 -0.73747 -2.74857 -3.13197 0.01599 1.24223 -2.96398 -0.93419 3.04988 -0.09805 -2.34955 -0.25274 1.77953 0.77211 2.86892 -1.38199 -3.11971 0.01838 0.04275 -3.10235 -1.58976 2.71109 0.56426 2.62029 0.63797 -1.50887 0.58776 -1.39457 2.74178 -1.09229 1.01658 3.11173 3.12688 -1.04744 1.04771 0.96734 3.07621 -1.11183 -1.10534 1.01196 3.10184 0.98208 3.09939 -1.09392 3.13971 -1.02617 1.06371 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 -0.00006 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00007 -0.00005 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00012 -0.00006 0.00004 -0.00007 -0.00010 -0.00006 -0.00002 -0.00002 0.00003 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00005 0.00001 0.00001 -0.00007 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00012 -0.00010 0.00003 -0.00004 0.00001 0.00003 0.00004 -0.00003 0.00000 -0.00009 0.00005 0.00003 0.00005 -0.00007 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00007 0.00006 -0.00002 0.00007 0.00002 -0.00003 0.00003 -0.00007 0.00001 0.00004 -0.00010 0.00005 0.00000 -0.00001 0.00002 -0.00002 -0.00006 0.00002 0.00003 0.00002 -0.00007 -0.00003 0.00011 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00002 0.00085 0.00094 0.00058 0.00059 0.00055 0.00064 0.00055 0.00059 0.00060 0.00072 -0.00059 -0.00061 -0.00065 0.00031 0.00019 0.00032 0.00021 0.00022 0.00026 0.00015 0.00017 0.00016 0.00025 0.00022 0.00031 -0.00007 -0.00001 -0.00002 0.00001 0.00006 0.00006 -0.00001 0.00005 0.00005 -0.00017 -0.00015 -0.00018 -0.00023 -0.00021 -0.00024 -0.00014 -0.00012 -0.00015 0.00023 0.00027 0.00026 0.00032 0.00036 0.00035 0.00035 0.00038 0.00038 0.00004 0.00012 0.00005 -0.00009 -0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00015 -0.00012 -0.00003 0.00002 -0.00006 0.00005 -0.00003 -0.00004 -0.00001 0.00008 -0.00002 0.00002 -0.00008 0.00000 0.00000 0.00008 -0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00003 -0.00007 -0.00002 0.00008 0.00001 -0.00006 -0.00003 -0.00003 0.00001 0.00007 0.00004 0.00004 0.00005 0.00000 -0.00004 -0.00002 -0.00004 -0.00008 0.00006 0.00003 0.00000 0.00002 0.00005 -0.00004 -0.00002 -0.00003 0.00022 0.00023 0.00126 0.00124 0.00123 -0.00022 -0.00017 -0.00019 -0.00007 -0.00007 -0.00017 -0.00011 -0.00011 0.00009 0.00009 0.00053 0.00059 0.00059 0.00072 0.00078 0.00078 -0.00011 -0.00011 -0.00031 -0.00031 -0.00031 -0.00031 -0.00037 -0.00030 -0.00030 -0.00036 -0.00035 -0.00035 -0.00041 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 0.00004 0.00005 0.00003 -0.00016 -0.00019 -0.00017 -0.00024 -0.00026 -0.00025 -0.00013 -0.00016 -0.00014 0.00000 0.00001 -0.00001 -0.00006 -0.00009 -0.00009 -0.00008 -0.00005 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00009 0.00001 0.00002 -0.00009 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00003 -0.00023 0.00000 -0.00003 -0.00005 0.00008 0.00001 -0.00007 -0.00001 -0.00001 0.00003 0.00005 -0.00002 -0.00008 0.00000 0.00009 0.00002 -0.00001 0.00007 -0.00011 0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00010 -0.00006 -0.00005 0.00001 -0.00013 0.00005 0.00008 0.00003 0.00006 0.00002 -0.00005 -0.00003 0.00001 -0.00002 -0.00016 0.00002 0.00013 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00108 0.00116 0.00184 0.00182 0.00177 0.00042 0.00038 0.00040 0.00053 0.00065 -0.00076 -0.00071 -0.00076 0.00040 0.00028 0.00085 0.00080 0.00081 0.00099 0.00093 0.00094 0.00005 0.00014 -0.00009 0.00001 -0.00038 -0.00032 -0.00038 -0.00029 -0.00024 -0.00030 -0.00036 -0.00030 -0.00036 -0.00007 -0.00004 -0.00009 -0.00013 -0.00011 -0.00015 -0.00010 -0.00007 -0.00012 0.00007 0.00008 0.00009 0.00008 0.00009 0.00010 0.00022 0.00023 0.00023 3.55455 3.58168 3.59998 3.44929 2.84617 2.61304 2.38234 2.37154 2.77744 2.59603 1.94278 2.90607 2.08829 2.09536 2.07931 2.08750 2.89869 2.08360 2.08452 2.89629 2.08197 2.08432 2.08521 2.08640 2.09279 2.08421 2.08572 2.09129 1.70608 1.71067 2.05633 2.11808 2.04166 2.12327 1.97767 1.86306 1.94563 1.90443 1.90271 1.86639 1.98969 1.77001 1.89881 1.93231 1.94045 1.92553 2.14872 1.94850 2.18595 1.96580 1.82878 1.83741 1.96616 1.94363 1.91447 1.96523 1.85501 1.80895 1.95187 1.96579 1.90859 1.92887 1.94844 1.91877 1.89330 1.88501 1.88779 1.89676 2.19679 2.18961 1.93323 1.94727 1.91365 1.89818 1.88284 1.88694 0.08867 -3.05624 1.57723 -2.56285 -0.54390 1.40567 -0.73709 -2.74817 -3.13143 0.01665 1.24148 -2.96470 -0.93495 3.05028 -0.09777 -2.34869 -0.25194 1.78034 0.77310 2.86985 -1.38105 -3.11966 0.01852 0.04266 -3.10234 -1.59014 2.71077 0.56388 2.62000 0.63773 -1.50917 0.58740 -1.39487 2.74142 -1.09236 1.01654 3.11164 3.12674 -1.04755 1.04756 0.96724 3.07614 -1.11194 -1.10527 1.01204 3.10192 0.98217 3.09948 -1.09382 3.13993 -1.02594 1.06394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.006029 0.001708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.434828e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 12 12 14 14 14 9 10 11 13 8 13 9 13 7 9 19 8 15 16 17 18 12 20 21 14 22 23 24 25 26 27 28 29 1.881 1.8953 1.905 1.8253 1.5062 1.3828 1.2607 1.255 1.4698 1.3737 1.0281 1.5378 1.1051 1.1088 1.1003 1.1046 1.534 1.1026 1.1031 1.5327 1.1017 1.103 1.1035 1.1041 1.1075 1.1029 1.1037 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 A46 A47 A48 9 11 8 7 7 9 6 6 6 8 8 15 3 3 3 7 7 17 1 1 4 1 1 1 12 12 20 2 2 2 14 14 22 10 10 10 24 24 25 2 2 3 11 11 11 27 27 28 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 10 13 13 9 19 19 8 15 16 15 16 16 7 17 18 17 18 18 4 6 6 12 20 21 20 21 21 14 22 23 22 23 23 24 25 26 25 26 26 3 5 5 27 28 29 28 29 29 97.7492 98.027 117.8186 121.3584 116.9815 121.65 113.3112 106.7493 111.4769 109.1168 109.0153 106.9336 114.0022 101.4185 108.7937 110.7086 111.1786 110.3252 123.1091 111.6472 125.2434 112.6349 104.7758 105.2786 112.6554 111.3561 109.6945 112.6026 106.2837 103.6522 111.8306 112.627 109.3527 110.5129 111.636 109.9403 108.4798 108.0021 108.1637 108.6856 125.8653 125.448 110.7648 111.5693 109.6441 108.7589 107.88 108.1137 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 13 13 13 11 11 13 13 13 8 8 9 9 9 19 19 19 7 7 19 19 6 6 6 15 15 15 16 16 16 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 10 10 10 11 11 11 13 13 8 8 8 13 13 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 4 6 12 20 21 14 22 23 3 5 7 17 18 2 5 8 15 16 8 15 16 1 4 1 4 3 17 18 3 17 18 3 17 18 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 5.019 -175.1766 90.2633 -146.945 -31.2646 80.5147 -42.2537 -157.4816 -179.4485 0.9163 71.1746 -169.8237 -53.525 174.7453 -5.6176 -134.6191 -14.481 101.9598 44.2388 164.3769 -79.1824 -178.7465 1.0529 2.4492 -177.7514 -91.0867 155.3343 32.3297 150.1318 36.5528 -86.4518 33.6761 -79.903 157.0925 -62.5836 58.2459 178.289 179.1568 -60.0137 60.0293 55.4245 176.254 -63.703 -63.3316 57.9812 177.7223 56.2693 177.5821 -62.6768 179.8921 -58.7952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 222.2204999999999 AuxInfo=1/0/N:12,14,10,11,7,8,9,13,6,4,5,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:29SSOO1O1NCCC3CCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s1s4s6;s1;s2;s10;s2s3s5;s11;s7;s7;s8;s8;s6;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.231830 0.000000 5.778988 2.497946 0.000000 2.658235 7.271093 5.157389 0.000000 4.621417 2.697529 2.287802 5.132470 0.000000 2.646405 5.093115 3.315367 2.307254 2.892478 0.000000 4.065896 4.627301 2.462205 2.851225 3.140119 1.480135 0.000000 4.917851 3.917918 1.463015 3.901341 2.803692 2.490050 1.530127 0.000000 1.806388 6.451027 4.576477 1.211358 4.124549 1.377140 2.478104 3.507604 0.000000 1.829913 8.957105 7.279511 2.914285 6.379250 4.073945 5.288313 6.206599 2.811395 0.000000 7.390057 1.826645 3.974583 8.042934 3.009073 5.746953 5.713799 5.216998 7.037354 9.207070 0.000000 2.713705 9.662046 8.040328 4.036974 7.006091 5.068387 6.301409 6.960291 3.896649 1.510320 9.813360 0.000000 5.548557 1.778096 1.357467 5.565938 1.202631 3.396853 3.086759 2.432209 4.725426 7.233635 2.787415 7.931246 0.000000 7.465277 2.750862 4.511379 8.359791 3.254148 6.137212 6.278171 5.585562 7.314578 9.257751 1.509930 9.636897 3.303420 0.000000 4.341541 5.628602 3.333235 2.414547 4.241894 2.133979 1.119691 2.185304 2.557428 5.209159 6.807858 6.278131 4.149653 7.372769 0.000000 4.680423 4.281107 2.496153 3.635251 3.248054 2.124848 1.116753 2.180416 3.223613 5.974991 5.378879 7.103225 3.021068 6.192832 1.791045 0.000000 5.805942 4.432873 1.985204 4.377972 3.823934 3.413628 2.206105 1.107542 4.256018 6.917687 5.946162 7.663212 3.241865 6.340114 2.397982 2.742593 0.000000 4.580053 4.270019 2.097786 3.896763 2.728541 2.592559 2.215585 1.104204 3.414243 5.856446 5.350101 6.395234 2.674081 5.419790 2.818188 3.069284 1.814806 0.000000 2.734440 4.542047 3.204166 3.225662 2.099310 1.029278 2.142551 2.767705 2.120460 4.434749 4.937275 5.293162 2.874328 5.262831 3.040247 2.534272 3.834714 2.729691 0.000000 2.410131 9.521672 7.962991 3.574523 6.979672 4.668078 5.895573 6.967836 3.474291 1.106484 9.678520 2.184089 7.854898 9.818207 5.813101 6.430808 7.703817 6.723301 4.988016 0.000000 2.439545 9.072570 7.165027 2.288921 6.616959 4.029160 5.005475 5.958971 2.656001 1.113978 9.534183 2.185310 7.326374 9.660886 4.700733 5.741967 6.522894 5.691087 4.623669 1.785659 0.000000 6.760058 2.438973 4.154458 7.597032 2.797887 5.293697 5.448148 5.244171 6.538840 8.584630 1.109147 9.259637 2.887773 2.174407 6.553081 5.047868 6.093393 5.409901 4.428747 8.957784 8.972103 0.000000 8.423022 2.374503 4.783738 9.028211 4.079028 6.731518 6.603444 6.118783 8.044345 10.241990 1.109695 10.885453 3.727677 2.184115 7.672350 6.150977 6.758925 6.341066 5.951974 10.670808 10.563895 1.786761 0.000000 2.937408 9.315180 7.617356 3.962047 6.699223 4.922734 6.054041 6.494820 3.837951 2.177494 9.553874 1.099667 7.572864 9.277963 6.038708 6.966827 7.140576 5.811372 5.154353 3.108705 2.548321 9.113461 10.649867 0.000000 2.918386 9.750239 8.367663 4.819830 7.055236 5.457879 6.806516 7.425562 4.444171 2.182250 9.696770 1.098400 8.081965 9.438308 6.937661 7.545064 8.226477 6.817429 5.483858 2.561245 3.115078 9.100459 10.755378 1.767977 0.000000 3.711498 10.710650 9.003962 4.667962 8.072374 6.002798 7.161050 7.855675 4.746663 2.161563 10.902439 1.099635 8.966365 10.732073 7.011904 7.969462 8.482547 7.310807 6.312632 2.537129 2.537958 10.344414 11.973442 1.766370 1.766793 0.000000 6.554181 3.023167 4.155830 7.542781 2.599926 5.398161 5.688883 5.001644 6.485112 8.315106 2.173912 8.617296 2.940997 1.102059 6.768500 5.770428 5.834894 4.672485 4.509926 8.924363 8.735687 2.515208 3.107724 8.224371 8.420268 9.708515 0.000000 8.222008 2.932535 4.719933 8.931126 3.899033 6.768536 6.751116 5.842805 7.954127 9.977097 2.183565 10.299944 3.713953 1.098167 7.802053 6.716269 6.452171 5.646832 5.972782 10.611227 10.317797 3.106280 2.579681 9.846428 10.148252 11.383042 1.772834 0.000000 7.927706 3.738417 5.550699 9.091797 4.065075 6.874109 7.164506 6.577695 7.989061 9.719718 2.164698 10.036674 4.287909 1.099632 8.273130 7.058367 7.382584 6.370893 5.932413 10.216858 10.224202 2.545475 2.524603 9.733674 9.723646 11.133272 1.764566 1.766875 0.000000 1.0572527 0.1937348 0.1708265 -14.02462 -10.05744 -10.01202 -9.97612 -9.95244 -9.93954 -9.91722 -9.89487 -9.88454 -7.71148 -7.68033 -5.73446 -5.72843 -5.72130 -5.70325 -5.69763 -5.69003 -1.05837 -0.98545 -0.98148 -0.85306 -0.77180 -0.74132 -0.72121 -0.67628 -0.65227 -0.61549 -0.57067 -0.55029 -0.53217 -0.51670 -0.47319 -0.46321 -0.44710 -0.43707 -0.42699 -0.41440 -0.40408 -0.39727 -0.39168 -0.38438 -0.37880 -0.36726 -0.35554 -0.35103 -0.34310 -0.33994 -0.32441 -0.31455 -0.30725 -0.30266 -0.28473 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31.48115 41.49136 41.51006 41.53435 191.65668 191.67851 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|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|V|V -88.10763 -88.07614 -18.82322 -18.79027 -18.74553 -14.02462 -10.05744 -10.01202 -9.97612 -9.95244 -9.93954 -9.91722 -9.89487 -9.88454 -7.71148 -7.68033 -5.73446 -5.72843 -5.72130 -5.70325 -5.69763 -5.69003 -1.05837 -0.98545 -0.98148 -0.85306 -0.77180 -0.74132 -0.72121 -0.67628 -0.65227 -0.61549 -0.57067 -0.55029 -0.53217 -0.51670 -0.47319 -0.46321 -0.44710 -0.43707 -0.42699 -0.41440 -0.40408 -0.39727 -0.39168 -0.38438 -0.37880 -0.36726 -0.35554 -0.35103 -0.34310 -0.33994 -0.32441 -0.31455 -0.30725 -0.30266 -0.28473 -0.28440 -0.25867 -0.23047 -0.22470 -0.21931 -0.19868 -0.04800 -0.00462 0.00583 0.01517 0.01791 0.04541 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5.108394 6.580724 8.385127 2.182700 8.768585 3.097506 1.102904 6.849778 6.130087 5.952160 4.722622 4.552680 8.851278 8.853358 2.526444 3.116601 8.512641 8.459380 9.875645 0.000000 8.259361 3.060171 5.028622 9.248579 4.131333 6.939706 7.056074 6.148845 8.145515 10.111217 2.193429 10.530620 3.962762 1.103708 8.076261 7.176047 6.815328 5.920436 6.067505 10.578124 10.520610 3.116227 2.567107 10.237098 10.246355 11.638058 1.793737 0.000000 7.586240 3.846531 5.699347 9.051010 4.095990 6.795199 7.248041 6.666509 7.847018 9.446622 2.171245 9.965539 4.393247 1.106663 8.304820 7.356236 7.526864 6.404141 5.808361 9.746250 9.960294 2.551522 2.552800 9.856154 9.596388 11.060290 1.786218 1.789517 0.000000 0.9829570 0.1950530 0.1705801 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 36383 LenC2= 6370 LenP2D= 19546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.95D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.10949602978 -1388.82486705465 0.284628975128 -1389.36454130827 -0.539674253617 -1389.42374695895 -0.059205650687 -1389.49725475017 -0.073507791220 -1389.50270463778 -0.005449887607 -1389.50324195368 -0.000537315905 -1389.50333769853 -0.000095744845 -1389.50336019774 -0.000022499212 -1389.50351878792 -0.000158590179 -1389.50351800415 0.000000783773 -1389.50351909225 -0.000001088105 -1389.50351910058 -0.000000008328 -1389.50351913988 -0.000000039298 -1389.50351914268 -0.000000002796 -1389.50351914281 -0.000000000131 -1389.50351914281 0.000000000000 -1389.50351914285 -0.000000000042 -1389.50351914 18 1.385512909243e+03 -5.511135049910e+03 1.620420212363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.13304573e-01 -2.58205530e-01 1.53971069e-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 26 27 28 29 16 16 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017006651 -0.026652368 -0.000376532 -0.019616656 0.021084393 -0.012135840 -0.008718737 0.019018258 -0.001416805 0.044601898 0.061130520 -0.004517248 0.045361257 -0.063461199 0.016132535 -0.004601841 0.010464022 -0.003311517 0.010866951 -0.002868624 -0.005303768 0.000140647 0.015198377 0.002022032 -0.042590783 -0.038118851 -0.003201189 0.017946973 0.007508405 -0.008056889 -0.003477000 -0.019124834 -0.009779736 0.009554900 -0.003228701 0.014031400 -0.036633539 0.041642442 -0.013558289 0.000452517 -0.010746486 0.014871738 -0.003712038 -0.010950056 0.003300676 0.000533333 0.002687747 0.006034727 0.006052800 -0.003400207 0.001133403 0.004841233 -0.000013723 -0.001003078 0.003917915 0.000952286 0.000971416 -0.001050041 0.000144461 0.002110224 -0.006547696 -0.004582376 0.000532653 -0.001331016 0.003360412 0.001961172 0.003175585 0.001613304 0.001975309 -0.002666149 0.002657723 0.000427247 -0.001589018 -0.004210577 -0.000654881 0.005452456 0.000152322 -0.000194589 0.001712398 0.000977940 -0.001031731 -0.003458439 0.003458436 0.000130386 -0.001611257 -0.004693043 -0.001092825 0.063461199 0.016480955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1389.52498250218 -1389.52499968886 -0.000017186680 -1389.52499935772 0.000000331141 -1389.52499984738 -0.000000489658 -1389.52499988609 -0.000000038714 -1389.52499989326 -0.000000007171 -1389.52499989363 -0.000000000368 -1389.52499989368 -0.000000000050 -1389.52499989372 -0.000000000036 -1389.52499989 9 1.384606314764e+03 -5.478537058784e+03 1.604736083104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V -88.116411 -88.078857 -18.832298 -18.792077 -18.746595 -14.028224 -10.064394 -10.015524 -9.983048 -9.954059 -9.945470 -9.920299 -9.901778 -9.884287 -7.717568 -7.680231 -5.740645 -5.735200 -5.727598 -5.703185 -5.698388 -5.690045 -1.035386 -0.960840 -0.957655 -0.853433 -0.756262 -0.727830 -0.714167 -0.674439 -0.644910 -0.612504 -0.569176 -0.549862 -0.532461 -0.517229 -0.471629 -0.457605 -0.447541 -0.424409 -0.422964 -0.412509 -0.401261 -0.390969 -0.388067 -0.379017 -0.375097 -0.363707 -0.356233 -0.346108 -0.341803 -0.332933 -0.327591 -0.319209 -0.306542 -0.302535 -0.284288 -0.280206 -0.260031 -0.234831 -0.225092 -0.216550 -0.198780 -0.064133 -0.019472 -0.015233 -0.011207 0.001400 0.026130 0.051565 0.083080 0.092948 0.100701 0.102639 0.109872 0.110794 0.124469 0.136947 0.144630 0.150510 0.156047 0.166777 0.169662 0.174136 0.181076 0.183149 0.187369 0.188123 0.199118 0.203005 0.228482 0.236519 0.241694 0.253719 0.261605 0.263055 0.267386 0.277872 0.283369 0.286522 0.292375 0.295712 0.297916 0.314930 0.333335 0.340528 0.356456 0.366961 0.387700 0.396384 0.405376 0.422751 0.431691 0.438806 0.452682 0.480862 0.506062 0.522258 0.537688 0.563701 0.580660 0.589223 0.603056 0.612646 0.626722 0.635546 0.645229 0.675882 0.707680 0.729395 0.745979 0.763575 0.799218 0.809930 0.827827 0.839063 0.869924 0.897819 0.912150 0.923292 0.940294 0.941182 0.958823 0.994546 1.019009 1.052161 1.056906 1.074618 1.077949 1.080993 1.089683 1.096755 1.113014 1.121956 1.129269 1.138406 1.207011 1.225861 1.273039 1.298164 1.400448 1.620385 1.656486 1.677543 5.104045 5.114801 5.142224 5.151722 5.177633 5.223363 7.387822 7.422605 22.331262 22.382702 22.466199 22.491716 22.515000 22.582895 22.611577 22.631454 31.481612 41.481406 41.493494 41.533302 191.633469 191.670094 121.096012 121.096081 29.115732 29.117035 29.117739 22.045412 15.957873 15.958942 15.959006 15.958190 15.958106 15.958180 15.957512 15.957678 18.392464 18.392187 17.452783 17.461284 17.472000 17.452664 17.460264 17.471944 2.498956 2.811437 2.512905 2.083269 1.852050 1.700834 1.621886 1.750980 1.814771 1.801952 1.481169 1.561477 1.519222 1.796832 1.434794 1.676905 2.052745 1.416486 1.512556 1.276127 1.315239 1.423730 1.503846 1.265215 1.713754 1.426431 1.340738 1.443652 1.648142 1.413083 1.468015 1.719472 1.701896 1.209445 2.339826 1.684179 2.421348 1.979917 2.036051 2.362662 1.900077 2.360618 2.067428 2.215095 2.575934 1.976059 2.464685 2.257308 1.255562 1.030314 1.416103 1.431374 1.116828 1.265648 1.279904 1.432223 1.849218 1.067463 1.175677 1.134477 1.057230 0.995177 1.558622 1.364168 1.030334 1.483122 1.719298 1.470001 1.233494 1.613995 1.119630 1.285420 1.467015 1.408661 1.291252 1.396798 2.210818 1.456529 1.444857 1.770156 1.625820 1.654659 1.523822 2.063219 1.648772 2.122178 1.755556 2.079563 2.467324 2.424924 2.735079 2.026659 2.615170 2.733759 2.724578 2.554285 2.801409 2.354616 2.664970 2.570146 2.521039 2.382689 2.682906 2.606401 2.387300 2.512225 2.691269 2.452413 2.551891 2.622040 2.668483 2.539079 2.812570 2.842205 2.889122 2.896121 2.957521 3.021045 3.179891 3.019245 2.873605 2.916342 2.821718 2.776303 2.648620 2.576419 2.773495 2.574170 2.616740 2.671708 2.712699 2.661872 2.782298 2.745571 2.861606 2.813082 2.677185 2.935688 3.659592 5.110493 5.097256 5.208786 13.852505 13.874454 13.849926 13.878274 13.883543 13.882258 29.740717 29.744062 57.396149 57.397520 57.407633 57.407912 57.407996 57.381627 57.379828 57.379485 80.073302 105.847871 105.845073 105.846510 495.204029 495.209567 1.384606314764D+03 PT2538.300S 2018-01-25T20:10:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O N C C C C C C C C H H H H H H H H H H H H H H H 0.159610 0.276291 -0.222199 -0.204241 -0.198117 -0.352057 -0.401234 -0.298519 -0.059650 -0.624364 -0.644910 -0.634088 -0.012097 -0.643778 0.267525 0.249611 0.234378 0.245277 0.368619 0.260225 0.296074 0.276145 0.263328 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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0.86698 1.13242 0.85926 0.95550 0.88090 1.08797 1.08580 1.23797 0.29297 0.24961 0.44271 1.13253 0.85919 0.97363 0.85496 1.15229 1.14282 1.08179 0.32702 0.31931 0.40303 1.13251 0.85921 0.96984 0.86535 1.17328 1.14229 1.07017 0.33070 0.31268 0.39482 1.15914 0.83120 0.82311 0.70098 0.97018 0.97580 1.17378 0.09668 0.16490 0.45978 1.17428 0.81430 0.73263 0.62715 0.92361 0.80310 0.92480 0.12501 0.08435 0.15471 1.17447 0.81413 0.75162 0.62811 0.69805 0.96199 0.90939 0.04064 0.19900 0.12870 1.17459 0.81429 0.78945 0.37231 0.85465 0.86737 0.75139 0.06031 0.13510 0.19922 1.17437 0.81425 0.72335 0.76616 0.75084 0.96237 0.91405 0.12522 0.22142 0.14992 1.17438 0.81424 0.72442 0.76752 0.96145 0.74613 0.91637 0.23333 0.11936 0.15294 1.17426 0.81441 0.72788 0.65658 0.91274 0.93122 0.85922 0.20509 0.22425 0.11240 1.17464 0.81413 0.80748 0.36359 0.88055 0.80932 0.76124 0.09519 0.07946 0.18760 1.17425 0.81442 0.72679 0.66323 0.93550 0.91476 0.85857 0.21604 0.20303 0.11267 0.50414 0.23189 0.50838 0.24429 0.51271 0.25123 0.50851 0.24901 0.47428 0.14858 0.51064 0.23968 0.50336 0.20329 0.50613 0.20842 0.50963 0.23160 0.50853 0.24727 0.50936 0.26827 0.50862 0.27727 0.50790 0.23895 0.50861 0.26361 0.50770 0.26881 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 26 27 28 29 S S O O O N C C C C C C C C H H H H H H H H H H H H H H H 0.113573 0.236468 -0.225101 -0.246568 -0.250846 -0.355554 -0.363943 -0.306100 -0.018675 -0.601963 -0.610155 -0.618050 0.026787 -0.619255 0.263969 0.247332 0.236061 0.242482 0.377147 0.249686 0.293348 0.285459 0.258778 0.244206 0.222368 0.214114 0.253155 0.227782 0.223498 0.00000 -9.87033307e-01 -1.46168034e-01 2.94588881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5088 -0.3715 0.7488 2.6444 -94.5678 -95.0010 -99.3820 3.3599 3.2691 2.4904 1.7491 1.3159 -3.0651 3.3599 3.2691 2.4904 32.5430 61.9724 52.7951 15.7308 -70.6290 25.8684 15.8569 17.7475 19.8878 -8.4375 -6151.9220 -1229.4503 -428.7478 284.5312 -207.5258 265.0347 110.3478 -296.5330 106.6892 -1278.4592 -1175.3908 -286.9554 77.2690 -93.2487 94.1613 0 -1389.5249999 6.23E-9 1.928E-5 1.3004406,0.9783753,-2.2788158,2.4979695,2.4305212,1.8515433 C01 [X(C8H15N1O3S2)] -0.9870333 -0.146168 0.2945889 @ -0.000018360 0.000002185 0.000002515 0.000005522 0.000031242 -0.000003743 -0.000014512 -0.000000058 -0.000004602 -0.000041750 -0.000041697 0.000003189 -0.000018334 0.000019255 -0.000017066 -0.000013410 -0.000020413 0.000030719 -0.000020876 0.000010328 0.000005551 0.000004650 -0.000010098 -0.000013031 0.000078457 0.000049560 -0.000028616 0.000016035 0.000038775 0.000037139 0.000021274 -0.000035420 0.000050055 -0.000013474 0.000003235 -0.000030041 0.000034971 -0.000040374 0.000025517 0.000005905 0.000012344 -0.000024894 -0.000001961 -0.000003478 0.000000712 -0.000004840 -0.000002126 -0.000008682 -0.000014707 -0.000010426 -0.000002110 -0.000003636 -0.000002997 0.000007657 -0.000015511 -0.000002934 -0.000011654 0.000001499 -0.000002518 -0.000008056 0.000003155 -0.000000520 -0.000003697 0.000005075 -0.000003481 -0.000000259 -0.000000311 0.000015748 -0.000002842 0.000002775 0.000000382 -0.000006108 0.000001242 -0.000003081 -0.000000639 -0.000002822 0.000002275 -0.000010076 0.000007280 -0.000001327 0.000005757 -0.000004855 -0.000001001 0.000006449 0.000001519 -0.000003381 0.000000855 222.2204999999999 AuxInfo=1/0/N:12,14,10,11,7,8,9,13,6,4,5,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:29SSOO1O1NCCC3CCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s1s4s6;s1;s2;s10;s2s3s5;s11;s7;s7;s8;s8;s6;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247690 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H15NO3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.2204999999999 0 1 AuxInfo=1/0/N:12,14,10,11,7,8,9,13,6,4,5,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:29SSOO1O1NCCC3CCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s1s4s6;s1;s2;s10;s2s3s5;s11;s7;s7;s8;s8;s6;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17900.inp" -scrdir="/scratch/" chk=000247690-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 000247690 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 32 32 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000087 0.000035 0.074623 0.031889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.031194e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.6696370856 186 420 186 63 63 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 29 29 29 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 0 0 0 0 222.2204999999999 AuxInfo=1/0/N:12,14,10,11,7,8,9,13,6,4,5,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:29SSOO1O1NCCC3CCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s1s4s6;s1;s2;s10;s2s3s5;s11;s7;s7;s8;s8;s6;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.194257 0.000000 5.890583 2.619393 0.000000 2.778172 7.438853 5.358007 0.000000 4.520062 2.755178 2.345235 5.157533 0.000000 2.707715 5.164329 3.354117 2.339956 2.826234 0.000000 4.128222 4.833056 2.553021 2.875016 3.160981 1.469755 0.000000 5.108573 4.059946 1.506179 4.155139 2.832861 2.512771 1.537842 0.000000 1.880991 6.518099 4.693039 1.260724 4.069108 1.373743 2.479667 3.674242 0.000000 1.895341 8.993603 7.437245 2.944944 6.335669 4.113813 5.320833 6.426050 2.844621 0.000000 7.069717 1.905033 4.079090 8.000046 2.957355 5.673100 5.817536 5.287109 6.893985 8.958726 0.000000 2.860637 9.642180 7.945548 3.569112 6.932399 4.807039 5.920687 6.795144 3.606455 1.533969 9.656033 0.000000 5.551201 1.825314 1.382810 5.687990 1.254993 3.406571 3.173726 2.474808 4.765386 7.292187 2.816390 7.880068 0.000000 7.318057 2.867529 4.704935 8.479053 3.372114 6.173655 6.454480 5.740967 7.327434 9.188556 1.532699 9.683814 3.461647 0.000000 4.370551 5.862726 3.433279 2.403116 4.214568 2.077867 1.105084 2.167785 2.521429 5.192083 6.912605 5.672510 4.222937 7.505091 0.000000 4.673256 4.631314 2.626884 3.449226 3.411458 2.140786 1.108806 2.169232 3.107026 5.888969 5.690217 6.686561 3.228221 6.567767 1.778889 0.000000 6.014135 4.619736 2.033597 4.648313 3.865074 3.420392 2.184588 1.100335 4.426624 7.161807 6.076775 7.445388 3.296878 6.540613 2.379454 2.648746 0.000000 4.859720 4.368289 2.135614 4.244826 2.763136 2.622279 2.193778 1.104648 3.660189 6.178018 5.358445 6.347033 2.712131 5.519382 2.702357 3.070975 1.809799 0.000000 2.749923 4.547565 3.186958 3.255793 1.981543 1.028066 2.142008 2.730520 2.103862 4.462307 4.807020 5.161829 2.834327 5.243241 2.984958 2.652330 3.788356 2.681535 0.000000 2.423624 9.573912 8.226300 3.906326 6.930803 4.913424 6.186728 7.326366 3.721161 1.102586 9.361198 2.207197 7.953445 9.600827 6.141204 6.651975 8.116195 7.099586 5.136126 0.000000 2.431242 9.095455 7.366762 2.365354 6.560078 4.035951 5.037576 6.292290 2.677208 1.103072 9.244547 2.191395 7.383756 9.618417 4.749418 5.510829 6.922204 6.203384 4.596210 1.803390 0.000000 6.220520 2.453557 4.100582 7.316395 2.553571 5.044348 5.380780 5.131858 6.175476 8.107840 1.101727 8.906965 2.766002 2.195184 6.483231 5.223749 6.034174 5.230728 4.143674 8.441547 8.397722 0.000000 8.000221 2.416112 4.876836 8.913907 3.988094 6.609059 6.683521 6.186325 7.828178 9.886319 1.102976 10.655769 3.721863 2.206019 7.779538 6.423310 6.907179 6.355428 5.773436 10.237884 10.143197 1.798815 0.000000 3.079982 9.250014 7.360070 3.102857 6.607127 4.399910 5.337752 6.102676 3.278992 2.181041 9.449406 1.103451 7.446065 9.464855 4.982429 6.200735 6.654075 5.620979 4.865383 3.115601 2.512309 8.787860 10.480236 0.000000 3.058644 9.682390 8.179825 4.381700 6.934719 5.187951 6.404719 7.121776 4.155489 2.195657 9.526979 1.104066 7.971077 9.400982 6.296876 7.214170 7.846503 6.544118 5.345378 2.577116 3.114684 8.798990 10.539044 1.791336 0.000000 3.841901 10.706084 8.941372 4.234703 8.011770 5.773335 6.807547 7.738650 4.501043 2.176753 10.743499 1.107461 8.934782 10.789096 6.444351 7.538596 8.318386 7.326447 6.200351 2.553305 2.557967 9.977269 11.733676 1.788690 1.791019 0.000000 6.554004 3.095520 4.298266 7.729216 2.785642 5.479464 5.848653 5.108393 6.580723 8.385127 2.182701 8.768585 3.097505 1.102905 6.849778 6.130087 5.952160 4.722622 4.552680 8.851278 8.853358 2.526445 3.116601 8.512641 8.459379 9.875645 0.000000 8.259362 3.060171 5.028621 9.248579 4.131334 6.939706 7.056074 6.148845 8.145515 10.111218 2.193428 10.530621 3.962761 1.103708 8.076261 7.176048 6.815328 5.920436 6.067506 10.578124 10.520610 3.116227 2.567107 10.237098 10.246355 11.638059 1.793737 0.000000 7.586240 3.846531 5.699346 9.051010 4.095991 6.795199 7.248042 6.666509 7.847018 9.446622 2.171245 9.965539 4.393246 1.106663 8.304820 7.356237 7.526863 6.404142 5.808362 9.746250 9.960294 2.551522 2.552801 9.856155 9.596388 11.060290 1.786218 1.789517 0.000000 C8H15NO3S2 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 0 0 0 0 222.2204999999999 AuxInfo=1/0/N:12,14,10,11,7,8,9,13,6,4,5,3,1,2/CRV:7.3,8.3,10.1,11.1/rA:29SSOO1O1NCCC3CCCC3CHHHHHHHHHHHHHHH/rB:;;;;;s6;s3s7;s1s4s6;s1;s2;s10;s2s3s5;s11;s7;s7;s8;s8;s6;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9829569 0.1950530 0.1705801 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= 7503 NPrTT= 36383 LenC2= 6370 LenP2D= 19546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.95D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 177 177 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1389.12024269376 -1388.59505715610 0.525185537656 -1389.35221213673 -0.757154980635 -1389.45178415569 -0.099572018952 -1389.50775173522 -0.055967579530 -1389.52288700308 -0.015135267865 -1389.52451437735 -0.001627374265 -1389.52476399514 -0.000249617789 -1389.52481358894 -0.000049593804 -1389.52498509711 -0.000171508167 -1389.52498128504 0.000003812063 -1389.52498569205 -0.000004407009 -1389.52498573571 -0.000000043652 -1389.52498580052 -0.000000064811 -1389.52498580609 -0.000000005573 -1389.52498580682 -0.000000000731 -1389.52498580686 -0.000000000043 -1389.52498580690 -0.000000000033 -1389.52498581 18 1.384606430340e+03 -5.478537292129e+03 1.604736238896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510324. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.61D-15 1.11D-09 XBig12= 2.58D+02 7.03D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.61D-15 1.11D-09 XBig12= 1.80D+02 3.74D+00. 87 vectors produced by pass 2 Test12= 8.61D-15 1.11D-09 XBig12= 5.70D-01 8.25D-02. 87 vectors produced by pass 3 Test12= 8.61D-15 1.11D-09 XBig12= 3.09D-04 1.58D-03. 58 vectors produced by pass 4 Test12= 8.61D-15 1.11D-09 XBig12= 1.50D-08 1.29D-05. 6 vectors produced by pass 5 Test12= 8.61D-15 1.11D-09 XBig12= 8.21D-13 1.46D-07. 2 vectors produced by pass 6 Test12= 8.61D-15 1.11D-09 XBig12= 1.89D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.556 0.115 149.148 8.857 3.352 89.850 308.078 -0.612 289.285 18.103 8.521 135.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1191.400S 2018-01-25T20:15:28.000+01:00 -88.11641 -88.07885 -18.83229 -18.79209 -18.74660 -14.02822 -10.06440 -10.01551 -9.98304 -9.95405 -9.94547 -9.92029 -9.90178 -9.88429 -7.71757 -7.68022 -5.74064 -5.73520 -5.72760 -5.70318 -5.69838 -5.69004 -1.03539 -0.96084 -0.95765 -0.85343 -0.75626 -0.72783 -0.71416 -0.67444 -0.64491 -0.61250 -0.56918 -0.54986 -0.53246 -0.51723 -0.47163 -0.45761 -0.44754 -0.42441 -0.42296 -0.41251 -0.40126 -0.39097 -0.38807 -0.37902 -0.37510 -0.36371 -0.35624 -0.34611 -0.34180 -0.33293 -0.32759 -0.31921 -0.30654 -0.30254 -0.28429 -0.28020 -0.26003 -0.23482 -0.22509 -0.21655 -0.19878 -0.06414 -0.01947 -0.01523 -0.01121 0.00141 0.02614 0.05156 0.08309 0.09293 0.10072 0.10265 0.10987 0.11080 0.12447 0.13695 0.14463 0.15051 0.15605 0.16679 0.16966 0.17415 0.18108 0.18315 0.18737 0.18813 0.19912 0.20301 0.22849 0.23651 0.24170 0.25370 0.26160 0.26306 0.26738 0.27788 0.28337 0.28654 0.29237 0.29573 0.29792 0.31493 0.33337 0.34052 0.35648 0.36696 0.38771 0.39640 0.40537 0.42274 0.43170 0.43884 0.45267 0.48086 0.50606 0.52226 0.53770 0.56371 0.58067 0.58923 0.60304 0.61266 0.62673 0.63554 0.64523 0.67589 0.70767 0.72940 0.74599 0.76360 0.79922 0.80992 0.82784 0.83907 0.86993 0.89782 0.91216 0.92329 0.94030 0.94117 0.95881 0.99453 1.01900 1.05216 1.05691 1.07462 1.07794 1.08099 1.08969 1.09676 1.11302 1.12196 1.12927 1.13840 1.20701 1.22585 1.27304 1.29816 1.40047 1.62037 1.65650 1.67754 5.10405 5.11480 5.14222 5.15172 5.17766 5.22338 7.38783 7.42261 22.33125 22.38271 22.46620 22.49171 22.51501 22.58290 22.61157 22.63146 31.48162 41.48141 41.49349 41.53330 191.63347 191.67010 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 26 27 28 29 S S O O O N C C C C C C C C H H H H H H H H H H H H H H H 0.113501 0.236534 -0.225104 -0.246616 -0.250813 -0.355551 -0.363996 -0.305988 -0.018518 -0.601971 -0.610188 -0.617984 0.026654 -0.619239 0.264013 0.247309 0.236036 0.242432 0.377140 0.249676 0.293344 0.285472 0.258780 0.244180 0.222355 0.214104 0.253162 0.227776 0.223497 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S S O O O N C C C C C C C C 0.113501 0.236534 -0.225104 -0.246616 -0.250813 0.021589 0.147326 0.172481 -0.018518 -0.058951 -0.065936 0.062655 0.026654 0.085196 0.00000 -9.38223137e-01 -3.04572803e-01 3.31076526e-01 1.95555522e+02 1.15241816e-01 1.49148029e+02 8.85669566e+00 3.35198376e+00 8.98495453e+01 -2.1010 -0.0011 0.0011 0.0019 1.1722 4.5928 19.0315 29.3065 35.0155 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 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|A|A|A|A|A|A|A|A|A|A|A|A 18.9029 29.1688 34.9907 40.5079 51.7568 71.3530 88.8092 94.2779 116.4268 154.0789 160.3842 218.1471 224.3012 254.7637 271.8191 275.9269 310.6204 323.3394 363.5085 398.2808 439.2596 461.8853 482.5748 601.1780 612.6072 616.3181 623.9981 727.3947 747.8415 754.8412 757.3900 761.0350 841.4148 892.2035 982.6818 982.8982 999.9511 1058.9816 1060.9475 1064.8674 1069.0030 1070.0197 1088.3673 1093.1262 1191.7440 1221.2070 1253.2452 1255.6316 1273.6491 1281.5152 1287.6288 1345.2312 1359.4291 1389.2099 1395.2672 1432.0686 1433.9678 1443.2023 1464.0689 1464.3264 1466.0851 1478.0841 1480.0540 1481.0762 1594.4142 1641.9897 2980.4830 2982.3806 2987.6469 3029.9710 3034.1880 3037.8908 3058.7447 3074.1614 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