Gaussian 09 GINC-KIMIK2070 CBGUSER 000253124 EM64L-G09RevD.01 15-Feb-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 224.21319999999986 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/CRV:7.3,8.3,10.1,12.1/rA:28SSOOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1;s2;s3s5s11;s4s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4786.inp" -scrdir="/scratch/" chk=000253124.chk nprocshared=4 mem=3GB #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 000253124 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 11 10 12 13 27 14 28 13 14 8 9 15 16 10 17 18 19 20 21 22 13 23 24 14 25 26 1.8216 1.8077 1.8216 1.8077 1.3833 0.9947 1.3833 0.9947 1.205 1.205 1.5395 1.5228 1.11 1.1108 1.5228 1.1108 1.11 1.105 1.1114 1.105 1.1114 1.4898 1.1091 1.114 1.4898 1.1091 1.114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 13 14 8 8 8 9 9 15 7 7 7 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 1 1 1 13 13 23 2 2 2 14 14 25 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 11 12 27 28 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 5 11 11 6 12 12 102.7371 102.737 112.5366 112.5365 110.5438 109.5777 109.5712 110.6955 110.4689 105.8752 110.5436 109.5709 109.5778 110.4692 110.6953 105.8753 106.1791 110.0564 110.0755 111.8638 111.6763 107.0203 106.1785 110.0577 110.0746 111.8635 111.6771 107.0201 106.9346 112.1383 107.8895 112.2255 110.8371 106.7756 106.9358 112.1384 107.89 112.2251 110.836 106.7753 119.7745 109.6496 130.5755 119.7745 109.6504 130.5747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 11 9 9 9 12 12 12 10 10 10 27 27 28 28 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 2 2 25 25 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 11 11 11 10 10 10 12 12 12 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 7 19 20 13 23 24 8 21 22 14 25 26 5 11 6 12 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 3 5 3 5 3 5 4 6 4 6 4 6 -164.3197 74.4342 -43.2885 78.8483 -44.5698 -161.8762 -164.3338 74.4202 -43.3024 78.8522 -44.5662 -161.8726 -1.6849 178.5143 -1.6843 178.5152 -179.2935 -57.3163 58.4415 58.4413 -179.5815 -63.8237 -57.3165 64.6607 -179.5815 -179.3254 -59.2472 60.6792 -57.7177 62.3605 -177.7131 59.2269 179.3052 -60.7684 -179.328 -59.2488 60.6777 59.2246 179.3037 -60.7698 -57.7204 62.3588 -177.7147 -79.4848 100.7428 43.8793 -135.8931 163.1626 -16.6098 -79.4744 100.7535 43.8903 -135.8817 163.1723 -16.5998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 168 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 28 28 28 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= 7260 NPrTT= 35314 LenC2= 6029 LenP2D= 18741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.86D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00226 0.00230 0.00328 0.00464 0.00644 0.00832 0.00917 0.00981 0.01700 0.01932 0.01969 0.03658 0.03659 0.04324 0.04813 0.04864 0.04997 0.05134 0.05252 0.05575 0.06592 0.07025 0.07252 0.07297 0.08107 0.08223 0.10936 0.11153 0.11467 0.11600 0.11858 0.12035 0.13560 0.13579 0.13619 0.14005 0.16001 0.16628 0.18320 0.21412 0.21893 0.22027 0.22102 0.22758 0.23464 0.24490 0.24557 0.24998 0.25000 0.25504 0.25604 0.27074 0.28533 0.29246 0.30049 0.30520 0.31113 0.32182 0.32259 0.32518 0.32520 0.32535 0.32588 0.32597 0.32618 0.32720 0.32793 0.33134 0.33147 0.33988 0.35041 0.48138 0.48538 0.48644 0.49304 0.95568 1.02373 RFO step: Lambda=-1.07960929D-08. 1 2 3 0.00201159 0.00000149 0.00000000 0.00000080 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.59294 3.58992 3.59297 3.58994 2.66326 1.88177 2.66326 1.88177 2.35997 2.35997 2.92998 2.90673 2.09426 2.09321 2.90673 2.09319 2.09427 2.08758 2.08293 2.08758 2.08294 2.85462 2.08077 2.07694 2.85462 2.08077 2.07694 1.74146 1.74144 1.90121 1.90120 1.94282 1.91180 1.91302 1.91675 1.91024 1.86768 1.94286 1.91305 1.91176 1.91021 1.91675 1.86768 1.90143 1.88158 1.87607 1.94170 1.95090 1.90967 1.90143 1.88159 1.87601 1.94169 1.95089 1.90973 1.94215 1.88908 1.84827 1.94380 1.90964 1.92863 1.94207 1.88909 1.84832 1.94382 1.90967 1.92862 2.12996 1.93775 2.21538 2.12995 1.93776 2.21537 -3.04214 1.13188 -0.92514 1.44136 -0.69995 -2.76830 -3.03984 1.13417 -0.92290 1.44193 -0.69935 -2.76772 -0.02447 3.10277 -0.02462 3.10270 -3.12849 -1.01269 1.03153 1.03153 -3.13585 -1.09163 -1.01270 1.10311 -3.13586 -3.12749 -1.05559 1.08502 -1.00720 1.06469 -3.07789 1.03829 3.11018 -1.03240 -3.12627 -1.05436 1.08631 1.03945 3.11136 -1.03115 -1.00601 1.06589 -3.07661 -1.37347 1.75290 0.73603 -2.42079 2.87335 -0.28347 -1.37350 1.75295 0.73596 -2.42077 2.87329 -0.28344 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00007 -0.00007 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00029 -0.00026 -0.00025 0.00009 0.00007 0.00004 -0.00028 -0.00026 -0.00025 0.00017 0.00015 0.00012 -0.00003 0.00003 -0.00002 0.00002 -0.00025 -0.00025 -0.00022 -0.00022 -0.00023 -0.00020 -0.00025 -0.00026 -0.00023 -0.00027 -0.00028 -0.00032 -0.00026 -0.00027 -0.00030 -0.00026 -0.00027 -0.00030 -0.00027 -0.00028 -0.00031 -0.00025 -0.00026 -0.00030 -0.00025 -0.00026 -0.00030 0.00004 0.00011 0.00005 0.00011 0.00005 0.00012 0.00004 0.00010 0.00005 0.00010 0.00006 0.00011 -0.00002 -0.00008 -0.00002 -0.00007 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00002 -0.00001 0.00005 0.00000 -0.00008 -0.00001 -0.00005 0.00009 0.00005 0.00000 -0.00009 -0.00001 -0.00005 0.00009 0.00007 -0.00003 0.00002 -0.00006 0.00000 0.00001 0.00007 -0.00003 0.00002 -0.00006 -0.00001 0.00001 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00002 -0.00072 -0.00073 -0.00080 -0.00013 -0.00009 -0.00009 -0.00062 -0.00063 -0.00070 0.00006 0.00010 0.00010 -0.00005 0.00007 0.00006 -0.00006 -0.00055 -0.00056 -0.00055 -0.00055 -0.00056 -0.00055 -0.00056 -0.00056 -0.00056 -0.00016 -0.00014 -0.00007 -0.00017 -0.00015 -0.00008 -0.00018 -0.00016 -0.00008 -0.00008 -0.00006 0.00002 -0.00011 -0.00008 0.00000 -0.00010 -0.00007 0.00001 0.00020 0.00033 0.00017 0.00030 0.00014 0.00027 0.00030 0.00017 0.00027 0.00014 0.00024 0.00011 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00000 -0.00005 -0.00003 -0.00003 0.00006 0.00004 0.00000 -0.00005 -0.00003 -0.00003 0.00007 0.00006 -0.00004 0.00004 -0.00004 -0.00005 0.00003 0.00006 -0.00003 0.00003 -0.00004 -0.00005 0.00003 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00101 -0.00100 -0.00105 -0.00004 -0.00001 -0.00005 -0.00090 -0.00090 -0.00095 0.00022 0.00025 0.00022 -0.00009 0.00010 0.00004 -0.00003 -0.00080 -0.00081 -0.00077 -0.00077 -0.00079 -0.00075 -0.00081 -0.00082 -0.00079 -0.00044 -0.00042 -0.00038 -0.00043 -0.00042 -0.00038 -0.00044 -0.00043 -0.00039 -0.00035 -0.00033 -0.00029 -0.00036 -0.00034 -0.00030 -0.00035 -0.00033 -0.00029 0.00024 0.00044 0.00021 0.00041 0.00019 0.00039 0.00034 0.00027 0.00032 0.00025 0.00030 0.00022 3.59292 3.58988 3.59295 3.58990 2.66321 1.88177 2.66322 1.88177 2.35997 2.35997 2.92995 2.90673 2.09426 2.09321 2.90673 2.09319 2.09428 2.08757 2.08294 2.08757 2.08295 2.85458 2.08078 2.07694 2.85458 2.08078 2.07694 1.74143 1.74141 1.90118 1.90118 1.94279 1.91183 1.91303 1.91673 1.91023 1.86769 1.94284 1.91307 1.91179 1.91020 1.91673 1.86769 1.90147 1.88158 1.87602 1.94167 1.95087 1.90973 1.90147 1.88160 1.87596 1.94167 1.95086 1.90980 1.94221 1.88905 1.84831 1.94376 1.90959 1.92866 1.94213 1.88906 1.84835 1.94378 1.90961 1.92865 2.12992 1.93777 2.21539 2.12991 1.93778 2.21539 -3.04314 1.13088 -0.92619 1.44132 -0.69996 -2.76835 -3.04075 1.13327 -0.92385 1.44216 -0.69910 -2.76751 -0.02456 3.10287 -0.02459 3.10266 -3.12929 -1.01350 1.03076 1.03076 -3.13663 -1.09238 -1.01351 1.10228 -3.13665 -3.12792 -1.05601 1.08463 -1.00763 1.06427 -3.07827 1.03785 3.10976 -1.03278 -3.12662 -1.05470 1.08602 1.03910 3.11102 -1.03144 -1.00636 1.06556 -3.07690 -1.37323 1.75334 0.73624 -2.42037 2.87353 -0.28308 -1.37316 1.75322 0.73628 -2.42053 2.87359 -0.28322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.005232 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.051874e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 11 10 12 13 27 14 28 13 14 8 9 15 16 10 17 18 19 20 21 22 13 23 24 14 25 26 1.9013 1.8997 1.9013 1.8997 1.4093 0.9958 1.4093 0.9958 1.2488 1.2488 1.5505 1.5382 1.1082 1.1077 1.5382 1.1077 1.1082 1.1047 1.1022 1.1047 1.1022 1.5106 1.1011 1.0991 1.5106 1.1011 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 13 14 8 8 8 9 9 15 7 7 7 10 10 17 1 1 1 7 7 19 2 2 2 8 8 21 1 1 1 13 13 23 2 2 2 14 14 25 3 3 5 4 4 6 1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 11 12 27 28 9 15 16 15 16 16 10 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 5 11 11 6 12 12 99.7785 99.777 108.9311 108.9307 111.3154 109.5383 109.6077 109.8217 109.4487 107.0105 111.3179 109.6094 109.5359 109.4472 109.8216 107.0101 108.9439 107.8066 107.4911 111.2512 111.7784 109.4159 108.9437 107.8074 107.4877 111.2509 111.7778 109.4196 111.277 108.2365 105.8982 111.3716 109.4144 110.5024 111.2722 108.2369 105.9007 111.3727 109.4157 110.5018 122.0375 111.025 126.9317 122.0373 111.0253 126.9316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 11 11 11 9 9 9 12 12 12 10 10 10 27 27 28 28 9 9 9 15 15 15 16 16 16 8 8 8 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 23 23 24 24 2 2 25 25 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 9 9 9 11 11 11 10 10 10 12 12 12 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 7 19 20 13 23 24 8 21 22 14 25 26 5 11 6 12 10 17 18 10 17 18 10 17 18 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 3 5 3 5 3 5 4 6 4 6 4 -174.3017 64.8518 -53.0068 82.584 -40.104 -158.612 -174.1702 64.9833 -52.8783 82.6166 -40.0699 -158.5788 -1.402 177.7756 -1.4108 177.7714 -179.2494 -58.0226 59.1025 59.1025 -179.6708 -62.5457 -58.0234 63.2034 -179.6715 -179.1918 -60.4809 62.1669 -57.7086 61.0023 -176.35 59.4894 178.2003 -59.152 -179.1222 -60.4105 62.2412 59.5563 178.2679 -59.0803 -57.6404 61.0712 -176.277 -78.6939 100.434 42.1712 -138.7009 164.6306 -16.2415 -78.696 100.4367 42.1671 -138.7002 164.6275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.21319999999986 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/CRV:7.3,8.3,10.1,12.1/rA:28SSOOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1;s2;s3s5s11;s4s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.750971 0.000000 3.165951 7.347637 0.000000 7.347801 3.165860 7.842509 0.000000 3.501243 9.018491 2.240754 8.998311 0.000000 9.018939 3.501346 8.998734 2.240753 10.452004 0.000000 2.680086 4.097596 4.218454 4.949614 5.409987 6.525526 0.000000 4.097601 2.680079 4.949525 4.218544 6.525179 5.410366 1.539504 0.000000 1.821576 5.190238 3.044584 6.263277 4.400702 7.659669 1.522791 2.516809 0.000000 5.190244 1.821580 6.263128 3.044550 7.659194 4.400862 2.516807 1.522791 3.864719 0.000000 1.807713 8.001063 2.349249 8.702878 2.450832 10.186014 4.148058 5.333991 2.835135 6.624672 0.000000 8.001107 1.807712 8.702830 2.349262 10.185611 2.450829 5.334016 4.148092 6.624717 2.835134 9.383164 0.000000 2.656334 8.147319 1.383325 8.482443 1.204957 9.880343 4.524877 5.590950 3.345945 6.837563 1.489767 9.438666 0.000000 8.147570 2.656355 8.482606 1.383323 9.880099 1.204959 5.591140 4.525089 6.837827 3.346016 9.438850 1.489770 9.263739 0.000000 2.840337 4.412530 5.062378 5.325084 6.011048 7.027383 1.110030 2.178873 2.178485 2.747401 4.515987 5.528123 5.147414 5.982477 0.000000 2.851506 4.415879 4.196173 4.499941 5.112225 6.269709 1.110768 2.179340 2.176168 2.738550 4.330289 5.370258 4.428288 5.368777 1.772151 0.000000 4.415892 2.851477 4.499811 4.196376 6.269359 5.112785 2.179337 1.110768 2.738548 2.176172 5.370183 4.330411 5.368563 4.428638 3.097230 2.543278 0.000000 4.412520 2.840349 5.325090 5.062426 7.027175 6.011403 2.178874 1.110030 2.747407 2.178483 5.528169 4.515961 5.982398 5.147586 2.537039 3.097234 1.772153 0.000000 2.433066 5.307917 3.600752 6.885088 5.089304 8.121731 2.189347 2.782335 1.105016 4.198485 3.155862 6.893088 3.938559 7.292755 2.560266 3.108698 3.091582 2.550157 0.000000 2.437854 5.321213 2.222463 6.267969 3.975655 7.479799 2.191865 2.793755 1.111379 4.198240 2.878813 6.773195 2.928419 6.801804 3.113910 2.547606 2.550218 3.124693 1.781903 0.000000 5.307919 2.433085 6.884973 3.600610 8.121278 5.089287 2.782339 2.189342 4.198485 1.105015 6.893084 3.155742 7.292521 3.938478 2.550158 3.091599 3.108696 2.560247 4.436040 4.771934 0.000000 5.321231 2.437846 6.267760 2.222483 7.479213 3.975825 2.793752 2.191876 4.198244 1.111380 6.773100 2.878903 6.801463 2.928537 3.124675 2.550220 2.547632 3.113917 4.771938 4.417746 1.781899 0.000000 2.451325 7.983635 2.541873 9.059520 3.239391 10.378663 4.396292 5.368392 2.917909 6.776263 1.109092 9.502751 2.167824 9.654740 4.783510 4.807740 5.368944 5.356703 2.864552 2.908044 7.066067 7.079202 0.000000 2.397091 8.967812 3.302389 9.589735 2.687599 11.171916 5.001290 6.288311 3.790963 7.514070 1.114006 10.308573 2.154321 10.387380 5.197031 5.140391 6.412361 6.464182 4.046381 3.966205 7.678754 7.643112 1.784462 0.000000 7.983605 2.451326 9.059422 2.541954 10.378194 3.239346 5.368355 4.396260 6.776228 2.917881 9.502685 1.109093 9.654494 2.167822 5.356577 5.368997 4.807810 4.783381 7.065970 7.079228 2.864367 2.908169 9.690865 10.352960 0.000000 8.967827 2.397098 9.589679 3.302410 11.171525 2.687554 6.288315 5.001299 7.514086 3.790958 10.308558 1.114007 10.387195 2.154311 6.464120 6.412419 5.140483 5.196975 7.678722 7.643180 4.046270 3.966289 10.353009 11.252388 1.784460 0.000000 3.994953 7.630828 0.994687 7.855308 2.366523 8.910758 4.805733 5.415412 3.820577 6.632761 3.243794 8.888137 1.989407 8.506533 5.729808 4.618559 4.814563 5.896553 4.456781 2.888657 7.351693 6.513322 3.501031 4.100063 9.306245 9.771921 0.000000 7.631153 3.994896 7.855476 0.994688 8.910478 2.366520 5.415626 4.805941 6.633071 3.820607 8.888332 3.243805 8.506525 1.989405 5.896649 4.814809 4.618902 5.729979 7.351969 6.513710 4.456692 2.888711 9.306482 9.772116 3.501093 4.100071 7.747972 0.000000 1.1037290 0.1482586 0.1400538 -18.77114 -10.04392 -10.04391 -9.94532 -9.94532 -9.92274 -9.92273 -9.90917 -9.90908 -7.69032 -7.69031 -5.71399 -5.71399 -5.70818 -5.70818 -5.69865 -5.69864 -1.04200 -1.04200 -0.95418 -0.95417 -0.77839 -0.77095 -0.73559 -0.69682 -0.64630 -0.60406 -0.57806 -0.55679 -0.53567 -0.53232 -0.46455 -0.46386 -0.44509 -0.43421 -0.42782 -0.42539 -0.42098 -0.39629 -0.39197 -0.39085 -0.38754 -0.37321 -0.36029 -0.35290 -0.34605 -0.33190 -0.32251 -0.30374 -0.29827 -0.28544 -0.28325 -0.28181 -0.28059 -0.24492 -0.24423 -0.19912 -0.19872 -0.05451 -0.05318 0.01625 0.01897 0.02979 0.03162 0.03844 0.04781 0.09153 0.09195 0.11081 0.12234 0.12822 0.13242 0.13566 0.13598 0.13932 0.15469 0.15528 0.16427 0.17793 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0.05315 0.00602 0.05062 -0.10480 0.06247 -0.04866 -0.09093 -0.12613 0.03594 0.13541 -0.13526 -0.08860 -0.14900 -0.36645 -0.96684 -0.78319 -0.01613 -0.10197 -0.11582 -0.92145 0.62030 -0.33567 -0.54443 -0.89551 0.53128 -0.27579 -0.31266 0.07447 0.09879 -0.04309 0.22557 0.20934 0.23794 0.16144 -0.20794 -0.13584 -0.04841 0.26524 -0.47131 0.38414 0.02550 0.09559 0.08552 0.19648 0.19867 -0.13712 -0.13006 0.02361 -0.02015 0.00212 -0.00278 0.04502 0.03706 -0.02533 0.01913 -0.01071 0.00905 -0.01465 0.03798 -0.04935 -0.03554 0.01240 -0.00959 -0.00859 -0.00866 0.00777 0.00743 -0.00448 0.00324 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74103 1.22737 0.97740 1.00829 1.07507 0.85445 1.78899 1.79680 1.81102 0.21224 0.21141 0.20914 0.58186 0.67715 0.85836 0.28253 0.53683 0.91671 0.74103 1.22737 0.97740 1.00829 1.07507 0.85445 1.78898 1.79678 1.81104 0.21224 0.21142 0.20914 0.58179 0.67683 0.85876 0.28240 0.53639 0.91728 1.13231 0.85947 0.94941 0.87262 1.20871 1.16735 1.09111 0.44401 0.39788 0.30537 1.13231 0.85947 0.94941 0.87262 1.20877 1.16678 1.09163 0.44406 0.39727 0.30592 1.13246 0.85922 0.97643 0.82374 1.09318 1.13530 1.18205 0.34283 0.35442 0.29156 1.13246 0.85922 0.97643 0.82374 1.09312 1.13587 1.18154 0.34272 0.35506 0.29104 1.17428 0.81424 0.72217 0.61688 0.84769 0.88611 0.93106 0.03364 0.13734 0.17011 1.17428 0.81424 0.72217 0.61688 0.84770 0.88611 0.93106 0.03364 0.13733 0.17011 1.17427 0.81415 0.71621 0.79352 0.83761 0.87195 0.96467 0.07121 0.12988 0.33413 1.17427 0.81415 0.71621 0.79351 0.83761 0.87201 0.96460 0.07120 0.12987 0.33415 1.17418 0.81420 0.71544 0.80543 0.89250 0.94886 0.87277 0.17593 0.24427 0.13073 1.17418 0.81420 0.71544 0.80544 0.89248 0.94867 0.87299 0.17590 0.24402 0.13100 1.17461 0.81400 0.81226 0.17306 0.75964 0.76613 0.93731 0.13966 0.09334 0.07595 1.17461 0.81400 0.81226 0.17305 0.75966 0.76601 0.93740 0.13964 0.09332 0.07601 0.51136 0.27740 0.50990 0.27199 0.50990 0.27199 0.51135 0.27740 0.51150 0.22866 0.50127 0.19831 0.51150 0.22867 0.50127 0.19831 0.50076 0.21607 0.49843 0.20899 0.50076 0.21608 0.49842 0.20899 0.47050 0.14738 0.47050 0.14738 0.0006 -0.0023 1.2724 1.2724 -112.5774 -103.5120 -97.8426 -20.2882 -0.0321 -0.0039 -7.9334 1.1320 6.8014 -20.2882 -0.0321 -0.0039 0.1581 -0.0831 16.6957 -0.1253 -0.1983 122.6265 0.0730 -0.0243 10.1021 36.8711 -8370.9881 -471.8549 -841.8082 -630.9321 -0.4420 -281.9368 0.3516 -0.2397 0.5475 -1471.9927 -1693.6282 -210.4659 0.4254 0.6558 -242.1633 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 0 224.21319999999986 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/CRV:7.3,8.3,10.1,12.1/rA:28SSOOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1;s2;s3s5s11;s4s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.012158 0.000000 3.357287 7.814229 0.000000 7.813611 3.357229 8.836010 0.000000 3.670805 9.638245 2.326618 10.191959 0.000000 9.637681 3.670743 10.191915 2.326618 11.834052 0.000000 2.807097 4.231791 4.572016 5.282134 5.860154 6.962491 0.000000 4.231772 2.807103 5.282195 4.570834 6.962502 5.859133 1.550477 0.000000 1.901304 5.351554 3.268478 6.670490 4.649329 8.219534 1.538174 2.550253 0.000000 5.351595 1.901317 6.671611 3.268948 8.220555 4.649738 2.550290 1.538173 3.916044 0.000000 1.899706 8.244912 2.407440 9.340133 2.471557 10.985649 4.296301 5.452766 2.907016 6.797008 0.000000 8.244851 1.899714 9.340630 2.407444 10.986118 2.471553 5.452736 4.296142 6.796842 2.906999 9.686914 0.000000 2.823738 8.600462 1.409336 9.449009 1.248845 11.022936 4.864183 5.897673 3.533911 7.235950 1.510602 10.035967 0.000000 8.600004 2.823664 9.449110 1.409338 11.023065 1.248844 5.897623 4.863292 7.235107 3.534233 10.035600 1.510599 10.184686 0.000000 2.953767 4.539395 5.370457 5.564546 6.415026 7.340026 1.108232 2.186658 2.179503 2.785496 4.622501 5.576474 5.445014 6.185397 0.000000 2.964698 4.546168 4.638219 4.853113 5.710251 6.728393 1.107681 2.187145 2.174292 2.777715 4.552799 5.514132 4.882786 5.691070 1.781398 0.000000 4.545730 2.965311 4.853421 4.634847 6.727995 5.707853 2.187159 1.107670 2.777684 2.174264 5.514487 4.552048 5.691086 4.880461 3.101005 2.541253 0.000000 4.539757 2.953134 5.562745 5.369687 7.338970 6.413682 2.186635 1.108242 2.785417 2.179510 5.575988 4.622758 6.184290 5.444200 2.535298 3.100986 1.781393 0.000000 2.473849 5.473706 3.675479 7.275568 5.155994 8.663899 2.195026 2.818123 1.104701 4.247193 3.082235 7.050102 3.953145 7.677262 2.542166 3.102377 3.143301 2.598144 0.000000 2.467720 5.500425 2.471770 6.750283 4.221220 8.162416 2.199769 2.838520 1.102239 4.255901 2.961538 7.015921 3.112070 7.294664 3.108144 2.530973 2.614025 3.181130 1.801344 0.000000 5.473478 2.473872 7.276055 3.678307 8.664583 5.157987 2.817601 2.195021 4.246836 1.104700 7.049559 3.083553 7.677581 3.955275 2.597618 3.142475 3.102362 2.542610 4.471834 4.821483 0.000000 5.500818 2.467686 6.752957 2.471278 8.164697 4.221317 2.839155 2.199764 4.256311 1.102243 7.016949 2.960271 7.296752 3.111620 3.182106 2.614741 2.530483 3.108122 4.822160 4.474110 1.801388 0.000000 2.475982 8.023412 2.574255 9.506847 3.267031 10.996008 4.364305 5.301391 2.863103 6.740654 1.101096 9.593622 2.169472 10.060828 4.693402 4.853691 5.357088 5.217704 2.654421 2.926370 6.997865 7.115750 0.000000 2.441458 9.178831 3.332659 10.185788 2.642270 11.922799 5.118487 6.375188 3.832140 7.657044 1.099069 10.562484 2.143270 10.934605 5.273272 5.341378 6.528307 6.475820 3.946492 4.020605 7.805120 7.867805 1.807786 0.000000 8.023471 2.475994 9.507435 2.574253 10.996554 3.267037 5.301286 4.364407 6.740718 2.862820 9.593719 1.101096 10.061285 2.169483 5.218376 5.355945 4.852976 4.694699 6.998987 7.114863 2.655904 2.924017 9.549768 10.391954 0.000000 9.178875 2.441499 10.186356 3.332666 11.923324 2.642285 6.375173 5.118554 7.657071 3.832039 10.562582 1.099068 10.935043 2.143283 6.475951 6.528052 5.341292 5.273649 7.805841 7.867137 3.947243 4.019458 10.391971 11.451029 1.807778 0.000000 4.176999 8.279869 0.995792 9.092855 2.397848 10.383945 5.263178 5.891169 4.096297 7.209672 3.271463 9.758040 1.971914 9.728478 6.133674 5.181694 5.327576 6.262517 4.589716 3.192074 7.899418 7.181341 3.526585 4.085070 9.990185 10.608614 0.000000 8.278977 4.176883 9.092532 0.995791 10.383703 2.397841 5.891067 5.261650 7.208136 4.096839 9.757272 3.271460 9.728081 1.971910 6.264511 5.327525 5.177635 6.132328 7.898387 7.178050 4.592581 3.192188 9.989338 10.607796 3.526600 4.085078 9.247630 0.000000 1.1889463 0.1262170 0.1233102 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 35314 LenC2= 5848 LenP2D= 18062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.27D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1408.95978415063 -1408.89528878860 0.064495362029 -1409.21804851085 -0.322759722251 -1409.11098069001 0.107067820843 -1409.31868952594 -0.207708835930 -1409.34556921486 -0.026879688925 -1409.34590670282 -0.000337487952 -1409.34596348249 -0.000056779672 -1409.34596653298 -0.000003050488 -1409.34639050168 -0.000423968705 -1409.34639068137 -0.000000179691 -1409.34639051814 0.000000163229 -1409.34639076718 -0.000000249032 -1409.34639077889 -0.000000011711 -1409.34639077909 -0.000000000200 -1409.34639077908 0.000000000009 -1409.34639077911 -0.000000000036 -1409.34639078 17 1.405368710539e+03 -5.472717303146e+03 1.585854615353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.35383467e-04 -9.07722848e-04 5.00590370e-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 16 16 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005131156 0.033809891 0.015470019 0.005142672 -0.033858742 0.015348918 -0.019589917 -0.025890529 -0.000042402 0.019592146 0.025886512 0.000033040 0.037150755 0.044636173 -0.043651696 -0.037186591 -0.044476065 -0.043780964 -0.008153980 0.000565893 0.000573529 0.008154622 -0.000567387 0.000568875 -0.007956357 -0.018924325 -0.003833108 0.007955218 0.018936961 -0.003778114 0.032300187 -0.008537046 0.008735471 -0.032292673 0.008506545 0.008782507 -0.012549822 -0.033086806 0.024634144 0.012568895 0.032994169 0.024739342 0.000779371 -0.001223842 0.000325905 0.001718230 -0.002260856 0.000482111 -0.001718489 0.002259985 0.000489105 -0.000779878 0.001222055 0.000329345 -0.000987783 0.001359134 0.001963083 -0.000542677 0.005640114 0.003048748 0.000986818 -0.001365953 0.001960413 0.000546481 -0.005653090 0.003032654 -0.003417130 0.002697726 -0.003684633 -0.007409861 -0.002377978 -0.004921542 0.003414029 -0.002684839 -0.003695311 0.007407293 0.002395334 -0.004917294 0.002799787 0.003994789 0.000899205 -0.002800191 -0.003997821 0.000888647 0.044636173 0.016544018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1409.37124026356 -1409.37125255098 -0.000012287422 -1409.37125242766 0.000000123327 -1409.37125281395 -0.000000386296 -1409.37125283972 -0.000000025770 -1409.37125285244 -0.000000012718 -1409.37125285293 -0.000000000489 -1409.37125285295 -0.000000000025 -1409.37125285294 0.000000000014 -1409.37125285 9 1.404384859027e+03 -5.389042262957e+03 1.544604058188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 -88.091618 -88.091617 -18.821428 -18.821425 -18.777479 -18.777476 -10.050039 -10.050036 -9.950799 -9.950797 -9.931766 -9.931759 -9.915015 -9.914936 -7.691968 -7.691959 -5.715796 -5.715795 -5.710820 -5.710819 -5.700378 -5.700377 -1.025662 -1.025660 -0.946647 -0.946637 -0.761698 -0.749061 -0.726867 -0.689758 -0.642912 -0.602809 -0.572304 -0.555135 -0.535602 -0.534807 -0.456989 -0.456096 -0.444671 -0.426327 -0.423444 -0.421891 -0.415324 -0.398332 -0.396785 -0.393373 -0.382850 -0.372504 -0.352022 -0.350419 -0.347420 -0.338361 -0.322449 -0.307062 -0.302996 -0.287957 -0.285028 -0.283867 -0.280797 -0.246279 -0.245898 -0.201481 -0.201381 -0.076352 -0.074694 -0.002068 -0.001758 0.014668 0.025654 0.028702 0.030490 0.083303 0.084965 0.104948 0.113384 0.121277 0.131697 0.132365 0.136103 0.144818 0.145567 0.152028 0.156041 0.161378 0.181051 0.188799 0.193294 0.198575 0.200954 0.226758 0.233395 0.235513 0.246500 0.268355 0.271863 0.276908 0.280323 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74107 1.22731 0.97827 1.00809 1.07910 0.87563 1.78718 1.79455 1.81241 0.21293 0.21219 0.20919 0.55192 0.64139 0.87300 0.31141 0.53894 0.96585 0.74107 1.22731 0.97827 1.00809 1.07910 0.87564 1.78718 1.79454 1.81243 0.21293 0.21219 0.20918 0.55192 0.64119 0.87319 0.31141 0.53872 0.96607 1.13238 0.85939 0.95490 0.88697 1.21058 1.15284 1.07716 0.45638 0.39584 0.29460 1.13238 0.85939 0.95489 0.88698 1.21061 1.15229 1.07768 0.45640 0.39525 0.29520 1.13256 0.85914 0.98041 0.84808 1.05028 1.12366 1.19605 0.31284 0.37714 0.34325 1.13256 0.85914 0.98042 0.84808 1.05025 1.12433 1.19541 0.31280 0.37759 0.34285 1.17429 0.81425 0.72291 0.62132 0.83828 0.88502 0.93439 0.02639 0.13807 0.17050 1.17429 0.81425 0.72292 0.62130 0.83827 0.88500 0.93440 0.02638 0.13806 0.17052 1.17436 0.81416 0.71740 0.79511 0.82474 0.84655 0.95965 0.08285 0.14647 0.31307 1.17436 0.81416 0.71739 0.79518 0.82476 0.84660 0.95959 0.08288 0.14657 0.31302 1.17428 0.81421 0.71712 0.81014 0.86718 0.92630 0.87541 0.18585 0.20879 0.14808 1.17428 0.81421 0.71712 0.81016 0.86717 0.92615 0.87557 0.18584 0.20864 0.14821 1.17473 0.81403 0.81520 0.20025 0.75930 0.74738 0.90545 0.11990 0.10114 0.08656 1.17473 0.81403 0.81520 0.20024 0.75933 0.74744 0.90536 0.11987 0.10104 0.08668 0.51148 0.27851 0.51094 0.27328 0.51094 0.27324 0.51147 0.27855 0.51112 0.23784 0.50733 0.20238 0.51112 0.23778 0.50732 0.20232 0.50407 0.21856 0.50420 0.20715 0.50408 0.21854 0.50420 0.20715 0.47242 0.14477 0.47241 0.14476 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 S S O O O O C C C C C C C C H H H H H H H H H H H H H H 0.179552 0.179546 -0.421040 -0.421067 -0.223415 -0.223415 -0.325407 -0.325394 -0.674364 -0.674501 -0.727354 -0.727349 0.276059 0.276080 0.210015 0.215784 0.215817 0.209974 0.251045 0.290289 0.251098 0.290360 0.277367 0.288648 0.277381 0.288651 0.382817 0.382823 0.00000 -1.31248268e-05 -6.73938768e-04 5.16108165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0017 1.3118 1.3118 -123.2522 -102.9567 -94.8026 -21.8400 -0.0259 -0.0056 -16.2484 4.0471 12.2012 -21.8400 -0.0259 -0.0056 0.0713 -0.0580 12.9644 -0.1057 -0.1815 129.8102 0.0714 -0.0275 6.4149 40.5428 -10682.9009 -544.9699 -663.4890 -752.4099 0.2597 -270.3664 0.0522 0.1523 0.3142 -1665.9354 -1771.8685 -185.1813 0.2643 0.6730 -237.7132 0 -1409.3712529 4.029E-9 1.032E-5 -12.0802804,3.0089532,9.0713271,-16.237488,-0.0192289,-0.0041905 C01[X(C8H14O4S2)] -0.0000131 -0.0006739 0.5161082 @ 0.000016255 -0.000023317 -0.000002643 -0.000015882 0.000021473 -0.000003002 0.000006982 0.000001293 0.000002950 -0.000003816 -0.000002837 0.000003091 -0.000003089 -0.000027788 0.000001632 0.000007352 0.000025170 0.000000357 -0.000024045 -0.000005469 -0.000001861 0.000024345 0.000005855 -0.000004186 0.000007742 -0.000015715 0.000014647 -0.000007882 0.000016538 0.000015805 -0.000019559 0.000000320 -0.000010259 0.000020536 -0.000002308 -0.000011643 -0.000003700 -0.000005692 0.000011325 -0.000005645 0.000014069 0.000015145 0.000003166 0.000000445 0.000000657 0.000010124 -0.000001366 0.000001485 -0.000010436 0.000002029 0.000001236 -0.000003206 -0.000001555 0.000000252 -0.000004449 0.000003546 0.000000392 -0.000002187 0.000003964 -0.000010049 0.000004908 -0.000004093 0.000000360 0.000001947 -0.000004567 -0.000011244 -0.000003604 -0.000017387 -0.000000137 0.000005620 -0.000012229 -0.000005979 0.000003851 0.000016763 -0.000000814 -0.000005841 0.000012191 -0.000006441 -0.000000489 -0.000008472 -0.000000711 0.000001001 0.000009138 -0.000000365 224.21319999999986 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/CRV:7.3,8.3,10.1,12.1/rA:28SSOOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1;s2;s3s5s11;s4s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000253124 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14O4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.21319999999986 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/CRV:7.3,8.3,10.1,12.1/rA:28SSOOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1;s2;s3s5s11;s4s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5457.inp" -scrdir="/scratch/" chk=000253124-Freq.chk nprocshared=4 mem=3GB #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 000253124 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 32 32 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000168 0.000039 0.037208 0.012850 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.391393e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1030.6820943262 184 416 184 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 28 28 28 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 0 224.21319999999986 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/CRV:7.3,8.3,10.1,12.1/rA:28SSOOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1;s2;s3s5s11;s4s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.012158 0.000000 3.357288 7.814229 0.000000 7.813612 3.357229 8.836011 0.000000 3.670805 9.638246 2.326618 10.191959 0.000000 9.637681 3.670743 10.191916 2.326617 11.834052 0.000000 2.807097 4.231791 4.572017 5.282134 5.860154 6.962491 0.000000 4.231772 2.807103 5.282195 4.570834 6.962502 5.859133 1.550477 0.000000 1.901304 5.351555 3.268478 6.670490 4.649329 8.219535 1.538174 2.550253 0.000000 5.351594 1.901317 6.671611 3.268948 8.220554 4.649738 2.550290 1.538173 3.916043 0.000000 1.899706 8.244911 2.407441 9.340133 2.471558 10.985648 4.296301 5.452765 2.907015 6.797007 0.000000 8.244851 1.899714 9.340630 2.407444 10.986118 2.471553 5.452736 4.296142 6.796842 2.906999 9.686913 0.000000 2.823738 8.600462 1.409336 9.449009 1.248845 11.022936 4.864183 5.897672 3.533910 7.235950 1.510602 10.035967 0.000000 8.600004 2.823664 9.449110 1.409337 11.023065 1.248844 5.897623 4.863292 7.235107 3.534234 10.035600 1.510599 10.184685 0.000000 2.953767 4.539395 5.370457 5.564546 6.415026 7.340026 1.108232 2.186658 2.179503 2.785496 4.622500 5.576474 5.445014 6.185397 0.000000 2.964698 4.546168 4.638219 4.853113 5.710251 6.728393 1.107681 2.187145 2.174292 2.777715 4.552799 5.514132 4.882786 5.691070 1.781398 0.000000 4.545730 2.965312 4.853421 4.634847 6.727995 5.707853 2.187159 1.107671 2.777684 2.174264 5.514486 4.552048 5.691086 4.880461 3.101005 2.541253 0.000000 4.539757 2.953134 5.562746 5.369687 7.338970 6.413682 2.186636 1.108243 2.785417 2.179509 5.575989 4.622757 6.184290 5.444200 2.535298 3.100987 1.781394 0.000000 2.473850 5.473705 3.675479 7.275568 5.155995 8.663899 2.195026 2.818123 1.104702 4.247193 3.082235 7.050102 3.953145 7.677262 2.542166 3.102378 3.143301 2.598144 0.000000 2.467720 5.500425 2.471769 6.750284 4.221220 8.162416 2.199770 2.838520 1.102239 4.255901 2.961538 7.015921 3.112069 7.294664 3.108144 2.530974 2.614024 3.181131 1.801344 0.000000 5.473478 2.473872 7.276056 3.678308 8.664583 5.157988 2.817601 2.195020 4.246836 1.104700 7.049559 3.083553 7.677580 3.955275 2.597618 3.142475 3.102363 2.542609 4.471833 4.821483 0.000000 5.500818 2.467686 6.752957 2.471278 8.164697 4.221317 2.839155 2.199764 4.256311 1.102243 7.016949 2.960271 7.296751 3.111620 3.182106 2.614741 2.530483 3.108122 4.822160 4.474110 1.801388 0.000000 2.475982 8.023412 2.574255 9.506847 3.267031 10.996007 4.364304 5.301390 2.863103 6.740654 1.101096 9.593622 2.169471 10.060827 4.693401 4.853691 5.357087 5.217704 2.654421 2.926370 6.997864 7.115750 0.000000 2.441457 9.178831 3.332659 10.185788 2.642270 11.922798 5.118487 6.375187 3.832139 7.657044 1.099069 10.562483 2.143270 10.934605 5.273272 5.341378 6.528306 6.475820 3.946492 4.020605 7.805119 7.867804 1.807786 0.000000 8.023471 2.475993 9.507435 2.574253 10.996554 3.267037 5.301285 4.364406 6.740718 2.862820 9.593718 1.101096 10.061285 2.169483 5.218376 5.355945 4.852976 4.694698 6.998987 7.114863 2.655904 2.924017 9.549767 10.391954 0.000000 9.178875 2.441499 10.186356 3.332665 11.923325 2.642285 6.375173 5.118554 7.657071 3.832039 10.562582 1.099068 10.935043 2.143283 6.475951 6.528052 5.341292 5.273649 7.805842 7.867138 3.947244 4.019458 10.391971 11.451029 1.807778 0.000000 4.176998 8.279869 0.995791 9.092855 2.397848 10.383945 5.263178 5.891169 4.096296 7.209672 3.271462 9.758040 1.971914 9.728477 6.133673 5.181694 5.327575 6.262517 4.589716 3.192073 7.899418 7.181341 3.526584 4.085069 9.990185 10.608614 0.000000 8.278977 4.176883 9.092532 0.995791 10.383703 2.397841 5.891067 5.261649 7.208136 4.096838 9.757272 3.271459 9.728080 1.971910 6.264511 5.327525 5.177635 6.132327 7.898387 7.178050 4.592581 3.192188 9.989337 10.607796 3.526599 4.085078 9.247630 0.000000 C8H14O4S2 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 0 224.21319999999986 AuxInfo=1/0/N:7,8,9,10,11,12,13,14,3,5,4,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,11)(10,12)(13,14)/CRV:7.3,8.3,10.1,12.1/rA:28SSOOO1O1CCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s1;s2;s3s5s11;s4s6s12;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1889463 0.1262170 0.1233102 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= 7260 NPrTT= 35314 LenC2= 5848 LenP2D= 18062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.27D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1408.97859544575 -1408.83873007452 0.139865371233 -1409.19815212677 -0.359422052256 -1409.00675773931 0.191394387467 -1409.34172523146 -0.334967492152 -1409.37040115509 -0.028675923636 -1409.37095478506 -0.000553629969 -1409.37105746845 -0.000102683387 -1409.37106193296 -0.000004464505 -1409.37129873474 -0.000236801784 -1409.37129885927 -0.000000124531 -1409.37129888816 -0.000000028894 -1409.37129900545 -0.000000117284 -1409.37129903732 -0.000000031871 -1409.37129903846 -0.000000001147 -1409.37129903851 -0.000000000046 -1409.37129903855 -0.000000000041 -1409.37129904 17 1.404384636381e+03 -5.389041822906e+03 1.544603793160e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022850. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.76D-15 1.15D-09 XBig12= 2.39D+02 5.54D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.76D-15 1.15D-09 XBig12= 1.25D+02 2.83D+00. 84 vectors produced by pass 2 Test12= 8.76D-15 1.15D-09 XBig12= 4.79D-01 1.03D-01. 84 vectors produced by pass 3 Test12= 8.76D-15 1.15D-09 XBig12= 2.97D-04 2.08D-03. 52 vectors produced by pass 4 Test12= 8.76D-15 1.15D-09 XBig12= 2.03D-08 1.24D-05. 7 vectors produced by pass 5 Test12= 8.76D-15 1.15D-09 XBig12= 1.31D-12 9.86D-08. 2 vectors produced by pass 6 Test12= 8.76D-15 1.15D-09 XBig12= 2.24D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.402 -0.010 111.443 9.108 -0.008 112.317 291.869 -0.033 183.818 32.990 -0.022 219.614 (Enter /mnt/data/applications/G09/g09/l716.exe) PT982.500S 2018-02-15T09:47:58.000+01:00 -88.09162 -88.09162 -18.82143 -18.82143 -18.77748 -18.77748 -10.05004 -10.05004 -9.95080 -9.95080 -9.93177 -9.93176 -9.91502 -9.91494 -7.69197 -7.69196 -5.71580 -5.71580 -5.71083 -5.71082 -5.70038 -5.70038 -1.02566 -1.02566 -0.94665 -0.94664 -0.76170 -0.74906 -0.72687 -0.68976 -0.64291 -0.60281 -0.57231 -0.55514 -0.53560 -0.53481 -0.45699 -0.45610 -0.44467 -0.42633 -0.42345 -0.42189 -0.41532 -0.39833 -0.39678 -0.39337 -0.38285 -0.37251 -0.35202 -0.35042 -0.34742 -0.33836 -0.32245 -0.30706 -0.30300 -0.28796 -0.28503 -0.28387 -0.28080 -0.24628 -0.24590 -0.20149 -0.20139 -0.07635 -0.07469 -0.00207 -0.00176 0.01467 0.02565 0.02870 0.03049 0.08330 0.08496 0.10495 0.11338 0.12128 0.13170 0.13236 0.13610 0.14482 0.14556 0.15202 0.15604 0.16138 0.18105 0.18880 0.19329 0.19858 0.20095 0.22675 0.23339 0.23551 0.24650 0.26836 0.27187 0.27685 0.28029 0.29330 0.29690 0.31035 0.31627 0.32552 0.34995 0.35603 0.35611 0.36579 0.37304 0.40322 0.41312 0.43286 0.44117 0.44748 0.45006 0.46928 0.48591 0.48906 0.53565 0.57052 0.57952 0.57957 0.60459 0.61184 0.61635 0.62905 0.64971 0.66888 0.67519 0.67863 0.73689 0.76357 0.76464 0.76614 0.78699 0.80546 0.81092 0.81133 0.85478 0.86920 0.87750 0.88202 0.94762 0.94868 0.96888 0.98844 0.99240 1.01382 1.01745 1.08194 1.09035 1.10316 1.12498 1.14872 1.17488 1.18107 1.20468 1.22878 1.24869 1.43150 1.55040 1.55322 1.61861 1.62755 5.13479 5.13883 5.14273 5.14403 5.26095 5.26222 7.38125 7.41418 22.34453 22.34754 22.47840 22.55931 22.57567 22.59083 22.63357 22.65549 41.42805 41.42826 41.50061 41.50262 191.61574 191.65488 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 S S O O O O C C C C C C C C H H H H H H H H H H H H H H 0.179571 0.179565 -0.421027 -0.421054 -0.223424 -0.223422 -0.325458 -0.325444 -0.674447 -0.674582 -0.727315 -0.727309 0.276056 0.276075 0.210036 0.215807 0.215840 0.209995 0.251049 0.290320 0.251101 0.290391 0.277363 0.288643 0.277377 0.288645 0.382821 0.382828 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 O C C C C C C C C 0.179571 0.179565 -0.038206 -0.038227 -0.223424 -0.223422 0.100386 0.100390 -0.133079 -0.133090 -0.161308 -0.161287 0.276056 0.276075 0.00000 -1.43161939e-04 -5.16216328e-01 -5.84909432e-05 1.94402429e+02 -1.03369638e-02 1.11443290e+02 9.10815908e+00 -7.57661396e-03 1.12317159e+02 -7.3020 -0.0025 -0.0023 -0.0020 4.1399 8.6520 11.8253 22.9889 27.1570 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 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 11.8192 22.9805 26.6297 47.5483 55.4967 57.6407 84.7751 90.2458 119.7992 129.0225 135.2676 165.9433 172.6399 211.0926 227.0597 363.8423 368.9642 403.2517 407.2430 507.4724 508.7169 580.0379 580.3893 647.6344 648.2394 687.8938 705.4147 733.5499 733.6951 750.0517 784.7398 828.7570 829.5693 881.4372 888.1176 891.7673 1029.1166 1034.1137 1034.5965 1059.8433 1060.5796 1078.5928 1092.3232 1173.3400 1176.2240 1226.6445 1230.3237 1237.1589 1237.4173 1266.5343 1284.2595 1293.6623 1303.9342 1306.6620 1322.3473 1351.6306 1421.8482 1421.9632 1459.1360 1462.5856 1472.0486 1485.1999 1667.5927 1668.3586 2978.0711 2985.7600 3011.8867 3012.5289 3024.8105 3049.7962 3054.4850 3054.5209 3096.6419 3099.6698 3145.1375 3145.1515 3514.5464 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