Gaussian 09 GINC-KIMIK2031 CBGUSER 000293720 EM64L-G09RevD.01 23-Apr-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 180.13749999999993 0 1 AuxInfo=1/0/N:12,11,8,9,6,7,10,4,5,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:8.1,9.1/rA:24SOOO1O1CCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28856.inp" -scrdir="/scratch/" chk=000293720.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 000293720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 4 5 8 9 6 10 7 10 7 8 13 9 14 15 16 17 18 11 19 12 20 21 22 23 24 1.4478 1.4466 1.7675 1.7675 1.44 1.4509 1.44 1.451 1.5679 1.5181 1.1096 1.5182 1.1096 1.1077 1.1154 1.1154 1.1077 1.5204 1.1051 1.5218 1.1126 1.1126 1.0974 1.0974 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 4 4 4 5 5 8 6 7 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 15 1 1 1 7 7 17 2 2 2 3 3 11 10 10 10 12 12 20 11 11 11 22 22 23 1 1 1 1 1 1 2 3 6 6 6 6 6 6 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 5 8 9 8 9 9 10 10 7 8 13 8 13 13 6 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 3 11 19 11 19 19 12 20 21 20 21 21 22 23 24 23 24 24 119.2285 108.9318 108.927 109.5408 109.5505 98.7046 109.8019 109.8008 104.4693 110.069 104.0245 111.5307 113.4735 112.6375 104.4737 110.068 104.0312 111.5272 113.4744 112.6317 108.763 112.0496 111.8786 111.7692 109.1837 103.1137 108.7626 111.8862 112.0463 109.1788 111.7661 103.118 104.0595 108.2031 109.0828 108.2016 109.0728 117.3983 112.0177 108.9808 108.9818 110.6167 110.6176 105.3937 111.8836 111.8848 110.9486 107.6388 107.1134 107.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 10 10 10 6 6 6 10 10 10 7 7 7 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 3 3 3 6 6 6 14 14 14 2 2 2 3 3 3 19 19 19 10 10 10 20 20 20 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 10 10 10 7 7 7 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 7 8 13 3 11 19 6 9 14 2 11 19 3 9 14 3 9 14 3 9 14 1 15 16 1 15 16 1 15 16 1 17 18 1 17 18 1 17 18 12 20 21 12 20 21 12 20 21 22 23 24 22 23 24 22 23 24 121.3839 -2.6848 -117.9263 -106.5873 129.3441 14.1025 7.8418 -116.2269 128.5316 -121.3925 117.9192 2.6696 106.5748 -14.1134 -129.363 -7.8467 -128.5349 116.2155 16.6229 -103.2316 135.8628 -26.7466 -141.6648 89.5542 -16.6062 103.246 -135.8519 26.7399 141.6591 -89.5679 -0.0092 -118.8761 112.6402 118.8583 -0.0087 -128.4924 -112.6477 128.4854 0.0017 109.9967 -125.7684 -12.3394 -5.4775 118.7574 -127.8137 -134.4155 -10.1806 103.2483 -109.9858 12.3563 125.7859 5.4909 127.8331 -118.7373 134.4222 -103.2356 10.194 -123.9293 113.3364 -1.1933 123.9026 1.1683 -113.3614 -0.006 -122.7403 122.73 -60.4588 60.4217 179.9815 61.3426 -177.7768 -58.2171 177.7379 -61.3816 58.1782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4746 LenP2D= 16143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.35D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00235 0.00247 0.00295 0.00471 0.01366 0.02255 0.03044 0.03739 0.03883 0.04365 0.04644 0.04733 0.04871 0.05006 0.05300 0.05385 0.05585 0.05666 0.05920 0.06696 0.07421 0.07535 0.07794 0.07906 0.07984 0.08359 0.08390 0.09817 0.10166 0.10332 0.11139 0.12161 0.12621 0.15200 0.15876 0.16046 0.16160 0.18457 0.21100 0.22100 0.22542 0.24256 0.24618 0.25556 0.27509 0.29214 0.29781 0.30627 0.31342 0.32038 0.32332 0.32365 0.32446 0.32644 0.32815 0.32895 0.32960 0.33272 0.33964 0.33994 0.34105 0.35189 0.36391 0.39619 0.61936 0.95490 RFO step: Lambda=-1.68362168D-07. 1 2 0.00068292 0.00000032 0.00000057 0.00000051 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 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 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.08525 3.09845 3.68483 3.68426 2.77609 2.80175 2.77762 2.79972 3.03031 2.89342 2.08331 2.89323 2.08324 2.08058 2.07626 2.07621 2.08056 2.86727 2.09833 2.91796 2.09024 2.08788 2.08928 2.08546 2.08627 2.11028 1.93325 1.93390 1.90832 1.90703 1.60438 1.86123 1.86192 1.82050 1.96600 1.85622 1.97319 1.92512 1.91755 1.81990 1.96499 1.85733 1.97357 1.92495 1.91784 1.86754 1.80331 1.84867 1.99381 1.96837 1.96498 1.86746 1.84825 1.80427 1.96704 1.99441 1.96535 1.80767 1.92806 1.90217 1.92446 1.90790 1.98511 1.95420 1.87657 1.88847 1.92699 1.93700 1.87781 1.94288 1.93317 1.92757 1.88620 1.88270 1.88949 2.41251 0.30241 -1.76672 -1.50280 2.67028 0.60115 0.43803 -1.67207 2.54198 -2.41212 1.76893 -0.30088 1.50378 -0.59836 -2.66817 -0.43821 -2.54036 1.67302 0.39749 -1.74885 2.43281 -0.64975 -2.71030 1.37986 -0.39486 1.75098 -2.43019 0.64857 2.71162 -1.37700 -0.00184 -2.14206 1.98592 2.13981 -0.00041 -2.15561 -1.98870 2.15426 -0.00094 1.73247 -2.56633 -0.29339 -0.32596 1.65842 -2.35182 -2.48480 -0.50042 1.77252 -1.73060 0.29397 2.56676 0.32661 2.35119 -1.65921 2.48573 -1.77288 0.49991 -1.16752 2.99611 0.97261 3.12808 1.00853 -1.01497 0.97789 -1.14166 3.11803 -1.04446 1.05464 -3.13541 1.04580 -3.13829 -1.04515 3.12644 -1.05765 1.03549 0.00002 -0.00006 -0.00003 -0.00002 -0.00001 0.00023 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 -0.00003 -0.00007 -0.00005 0.00019 0.00007 -0.00030 0.00001 0.00005 0.00000 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00008 0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00006 0.00008 -0.00005 -0.00014 -0.00003 0.00008 -0.00003 0.00019 0.00003 -0.00005 0.00008 -0.00001 0.00000 -0.00005 -0.00007 -0.00005 0.00002 0.00006 0.00006 -0.00002 0.00005 0.00002 0.00000 -0.00007 -0.00002 0.00004 0.00000 0.00004 -0.00001 0.00010 -0.00015 0.00002 0.00001 -0.00005 -0.00013 0.00013 0.00012 -0.00007 0.00008 -0.00003 -0.00007 0.00003 -0.00006 0.00005 0.00001 0.00002 0.00007 -0.00002 -0.00007 -0.00002 -0.00037 -0.00032 -0.00037 -0.00034 -0.00029 -0.00034 -0.00037 -0.00032 -0.00037 0.00008 -0.00006 -0.00010 0.00007 -0.00006 -0.00011 0.00019 0.00006 0.00001 0.00016 0.00018 0.00022 0.00006 -0.00007 0.00014 0.00035 0.00035 0.00031 -0.00027 -0.00026 -0.00018 -0.00037 -0.00029 -0.00036 -0.00042 -0.00034 -0.00040 -0.00048 -0.00041 -0.00047 0.00047 0.00048 0.00045 0.00046 0.00048 0.00045 0.00050 0.00052 0.00048 0.00012 0.00023 0.00021 0.00004 0.00014 0.00013 0.00014 0.00025 0.00023 -0.00153 -0.00160 -0.00161 -0.00159 -0.00166 -0.00166 -0.00179 -0.00186 -0.00186 0.00073 0.00073 0.00077 0.00077 0.00077 0.00081 0.00082 0.00081 0.00085 -0.00003 -0.00010 -0.00018 -0.00012 -0.00008 0.00070 0.00008 -0.00006 -0.00003 0.00009 0.00002 0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00016 -0.00003 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00009 -0.00025 0.00012 0.00034 -0.00016 -0.00020 0.00009 0.00006 0.00008 0.00014 -0.00016 -0.00009 -0.00001 0.00000 0.00007 0.00006 -0.00009 -0.00011 0.00007 0.00009 0.00013 0.00002 -0.00012 -0.00011 0.00002 -0.00004 0.00005 -0.00004 -0.00001 0.00007 -0.00004 -0.00020 -0.00007 0.00004 -0.00001 0.00004 0.00017 -0.00001 0.00002 0.00002 -0.00010 0.00013 -0.00007 0.00005 0.00003 -0.00006 -0.00002 0.00002 -0.00003 0.00006 0.00008 -0.00001 0.00010 0.00013 0.00003 0.00042 0.00045 0.00035 -0.00049 -0.00049 -0.00045 -0.00059 -0.00058 -0.00054 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-0.00012 -0.00009 0.00012 0.00016 0.00010 0.00006 0.00000 -0.00005 -0.00007 0.00007 -0.00002 0.00006 0.00005 0.00001 -0.00003 -0.00004 -0.00005 -0.00031 -0.00024 -0.00038 -0.00024 -0.00016 -0.00030 0.00005 0.00013 -0.00001 -0.00041 -0.00054 -0.00055 -0.00052 -0.00064 -0.00065 -0.00052 -0.00065 -0.00065 0.00077 0.00090 0.00081 -0.00039 -0.00036 -0.00035 0.00054 0.00047 0.00059 -0.00016 -0.00035 -0.00003 -0.00095 -0.00091 -0.00091 -0.00095 -0.00091 -0.00091 -0.00121 -0.00117 -0.00117 0.00048 0.00065 0.00044 0.00046 0.00063 0.00042 0.00073 0.00090 0.00069 0.00096 0.00110 0.00109 0.00087 0.00100 0.00099 0.00082 0.00095 0.00094 -0.00169 -0.00165 -0.00159 -0.00145 -0.00141 -0.00136 -0.00182 -0.00178 -0.00173 0.00109 0.00112 0.00110 0.00109 0.00112 0.00110 0.00106 0.00110 0.00108 3.08532 3.09836 3.68461 3.68407 2.77596 2.80264 2.77777 2.79935 3.03029 2.89357 2.08332 2.89321 2.08326 2.08055 2.07626 2.07621 2.08055 2.86719 2.09833 2.91800 2.09020 2.08790 2.08930 2.08547 2.08629 2.11035 1.93324 1.93360 1.90830 1.90733 1.60430 1.86100 1.86219 1.82059 1.96603 1.85644 1.97302 1.92504 1.91749 1.81983 1.96500 1.85741 1.97354 1.92490 1.91789 1.86768 1.80346 1.84869 1.99362 1.96825 1.96504 1.86742 1.84834 1.80422 1.96713 1.99433 1.96534 1.80748 1.92794 1.90208 1.92458 1.90805 1.98521 1.95426 1.87657 1.88841 1.92692 1.93707 1.87779 1.94294 1.93322 1.92758 1.88616 1.88265 1.88944 2.41220 0.30217 -1.76710 -1.50304 2.67012 0.60085 0.43809 -1.67194 2.54197 -2.41253 1.76838 -0.30143 1.50326 -0.59901 -2.66882 -0.43873 -2.54100 1.67237 0.39827 -1.74794 2.43362 -0.65014 -2.71067 1.37952 -0.39432 1.75144 -2.42960 0.64841 2.71127 -1.37702 -0.00278 -2.14297 1.98501 2.13887 -0.00132 -2.15652 -1.98991 2.15310 -0.00211 1.73296 -2.56568 -0.29294 -0.32550 1.65905 -2.35141 -2.48407 -0.49952 1.77321 -1.72964 0.29507 2.56784 0.32748 2.35219 -1.65822 2.48655 -1.77192 0.50085 -1.16921 2.99446 0.97101 3.12663 1.00712 -1.01633 0.97607 -1.14344 3.11630 -1.04337 1.05576 -3.13431 1.04688 -3.13718 -1.04405 3.12750 -1.05656 1.03656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000023 0.003082 0.000683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.569611e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 4 5 8 9 6 10 7 10 7 8 13 9 14 15 16 17 18 11 19 12 20 21 22 23 24 1.6326 1.6396 1.9499 1.9496 1.469 1.4826 1.4699 1.4815 1.6036 1.5311 1.1024 1.531 1.1024 1.101 1.0987 1.0987 1.101 1.5173 1.1104 1.5441 1.1061 1.1049 1.1056 1.1036 1.104 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 4 4 4 5 5 8 6 7 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 15 1 1 1 7 7 17 2 2 2 3 3 11 10 10 10 12 12 20 11 11 11 22 22 23 1 1 1 1 1 1 2 3 6 6 6 6 6 6 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 5 8 9 8 9 9 10 10 7 8 13 8 13 13 6 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 3 11 19 11 19 19 12 20 21 20 21 21 22 23 24 23 24 24 120.9101 110.7669 110.8042 109.3384 109.2646 91.9244 106.6407 106.68 104.3069 112.6435 106.3536 113.0552 110.3013 109.8676 104.2725 112.5854 106.4172 113.0774 110.2916 109.8842 107.0019 103.322 105.9211 114.2366 112.7795 112.5849 106.9975 105.8969 103.3768 112.7032 114.2712 112.6065 103.5721 110.4695 108.986 110.2634 109.3145 113.7383 111.9673 107.5194 108.2011 110.4083 110.9822 107.5905 111.3191 110.7625 110.4418 108.0711 107.8706 108.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 8 8 8 10 10 10 6 6 6 10 10 10 7 7 7 2 2 2 8 8 8 13 13 13 2 2 2 7 7 7 13 13 13 3 3 3 6 6 6 14 14 14 2 2 2 3 3 3 19 19 19 10 10 10 20 20 20 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 10 10 10 7 7 7 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 7 8 13 3 11 19 6 9 14 2 11 19 3 9 14 3 9 14 3 9 14 1 15 16 1 15 16 1 15 16 1 17 18 1 17 18 1 17 18 12 20 21 12 20 21 12 20 21 22 23 24 22 23 24 22 23 138.2269 17.3268 -101.2256 -86.1041 152.9959 34.4435 25.0974 -95.8027 145.6449 -138.2041 101.3521 -17.2392 86.1602 -34.2837 -152.875 -25.1078 -145.5516 95.8571 22.7748 -100.2014 139.3898 -37.2279 -155.289 79.0604 -22.6237 100.3237 -139.2395 37.1602 155.3644 -78.896 -0.1052 -122.7309 113.785 122.6023 -0.0235 -123.5075 -113.9441 123.4302 -0.0538 99.2635 -147.0397 -16.8098 -18.6762 95.0206 -134.7495 -142.3688 -28.672 101.5579 -99.1563 16.8433 147.0644 18.7137 134.7132 -95.0656 142.422 -101.5784 28.6427 -66.8942 171.6643 55.7264 179.2259 57.7845 -58.1535 56.0291 -65.4123 178.6497 -59.8431 60.4262 -179.6456 59.9197 -179.8109 -59.8828 179.1315 -60.5991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.13749999999993 AuxInfo=1/0/N:12,11,8,9,6,7,10,4,5,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:8.1,9.1/rA:24SOOO1O1CCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583172 0.000000 3.583016 2.287629 0.000000 1.447818 4.805508 4.805377 0.000000 1.446647 3.967166 3.967015 2.496880 0.000000 2.674877 1.440037 2.379179 3.663432 3.542555 0.000000 2.674894 2.379156 1.439977 3.663463 3.542595 1.567919 0.000000 1.767546 2.424584 3.466089 2.623156 2.632021 1.518083 2.551478 0.000000 1.767493 3.466260 2.424592 2.623033 2.632131 2.551495 1.518169 2.682138 0.000000 3.809766 1.450883 1.450983 5.185331 3.884496 2.365241 2.365258 3.286702 3.286913 0.000000 5.328363 2.407218 2.407275 6.690925 5.348776 3.580116 3.580069 4.672418 4.672555 1.520355 0.000000 6.114967 3.540184 3.540032 7.547910 5.780008 4.801630 4.801511 5.626166 5.626212 2.522282 1.521751 0.000000 3.545063 2.019730 3.112651 4.258800 4.560563 1.109582 2.252888 2.198278 3.377671 3.158098 4.075602 5.426689 0.000000 3.545057 3.112576 2.019760 4.258812 4.560588 2.252890 1.109570 3.377682 2.198274 3.158128 4.075557 5.426539 2.451880 0.000000 2.412692 3.222617 4.395044 2.675742 3.435329 2.186025 3.301596 1.107652 3.420312 4.281731 5.583219 6.608136 2.362988 3.893171 0.000000 2.416132 2.411179 3.913198 3.363430 2.702968 2.159055 3.342577 1.115405 3.518918 3.308343 4.591611 5.324833 2.827882 4.263691 1.741162 0.000000 2.416168 3.913488 2.411154 3.363336 2.703291 3.342655 2.159051 3.518989 1.115383 3.308715 4.591852 5.324963 4.263708 2.827722 4.387017 4.153003 0.000000 2.412606 4.395083 3.222702 2.675513 3.435496 3.301450 2.186068 3.420195 1.107659 4.281941 5.583361 6.608204 3.892938 2.362932 3.904062 4.386875 1.741202 0.000000 3.505989 2.091604 2.091564 4.950510 3.186995 2.862622 2.862638 3.293421 3.293643 1.105133 2.253699 2.634661 3.838086 3.838105 4.377034 3.121788 3.122249 4.377291 0.000000 5.765032 3.099984 2.358272 7.062593 5.916900 3.994905 3.630945 5.254469 4.781571 2.156335 1.112622 2.178534 4.388395 3.862374 6.136658 5.370708 4.636362 5.545258 2.983647 0.000000 5.765157 2.358286 3.100236 7.062736 5.916941 3.631171 3.995056 4.781567 5.254747 2.156344 1.112617 2.178541 3.862632 4.388590 5.545235 4.636257 5.371054 6.136911 2.983602 1.770044 0.000000 6.063300 4.080356 3.548851 7.496849 5.587200 5.165591 4.889160 5.894520 5.476608 2.803913 2.182846 1.097380 5.925703 5.546859 6.947797 5.660386 4.968157 6.430796 2.647778 2.549211 3.103998 0.000000 6.062963 3.549068 4.079963 7.496543 5.586696 4.889238 5.165309 5.476419 5.894232 2.803643 2.182860 1.097379 5.547113 5.925477 6.430609 4.967891 5.660108 6.947535 2.647237 3.104013 2.549487 1.771522 0.000000 7.173976 4.385229 4.385280 8.597027 6.876261 5.680811 5.680776 6.606291 6.606460 3.478057 2.171239 1.097441 6.180682 6.180651 7.545447 6.303301 6.303616 7.545668 3.719221 2.515492 2.515258 1.765613 1.765606 0.000000 1.8693408 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0.00001 -0.00570 -0.00133 0.00001 0.00731 0.01808 0.00000 -0.00243 -0.02636 0.00948 -0.00001 0.00994 -0.01179 -0.00007 -0.00471 0.01439 -0.00002 0.07578 0.00004 -0.00010 -0.04753 0.06872 -0.05600 -0.17136 -0.00008 0.00000 -0.01980 0.00001 0.00000 0.00071 0.00737 -0.00022 -0.05343 0.00073 -0.00010 -0.01598 -0.01097 -0.00031 -0.28645 0.00008 -0.39869 -0.72383 -0.00057 0.34675 -0.45961 0.00124 -0.42867 -0.91768 0.00288 0.37076 0.00959 1.51779 -0.00060 0.44324 -0.00095 -0.00163 0.80887 0.53583 0.06611 -0.00003 -0.24917 -0.00009 -0.00366 0.81882 0.00001 -0.00012 0.28399 0.00019 -0.00034 -0.34925 0.82147 0.00058 0.11600 0.00009 -0.53214 1.01737 -0.00253 0.00194 -0.61876 -0.12067 0.32065 -0.73106 0.00037 0.32321 0.24379 -0.00015 -0.22480 0.68972 0.37904 -0.00053 -0.00055 -1.26137 0.00033 -0.01773 -0.07957 0.00001 -0.34535 0.12718 -0.00231 -0.37930 0.00047 -0.81615 -0.00005 -0.22157 1.96773 -0.00745 -0.00281 0.00062 1.44608 -0.69913 -0.28490 -0.00058 0.25452 -0.01635 0.04528 0.02805 0.00001 -0.00861 0.00004 0.03123 -0.00827 -0.08320 -0.02065 0.00001 -0.08256 0.06321 0.00006 0.09876 -0.01665 0.00852 -0.00012 -0.02703 -0.00191 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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1.80020 0.20745 0.20802 0.20808 0.75956 0.75514 0.75459 0.28396 0.37454 0.38453 1.13237 0.85931 0.94716 0.90004 1.06279 1.09300 1.27656 0.27030 0.27119 0.44300 1.13237 0.85931 0.94716 0.90007 1.06156 1.26162 1.10915 0.26297 0.43430 0.28729 1.13252 0.85909 0.95304 1.02848 0.96933 1.22022 1.22721 0.26935 0.46184 0.46632 1.13252 0.85909 0.95317 1.03181 1.20491 1.10267 1.10930 0.45631 0.36610 0.37069 1.17441 0.81404 0.74569 0.52590 0.76057 0.95742 0.84782 0.03200 0.23128 0.04204 1.17441 0.81404 0.74565 0.52599 0.76766 0.83922 0.95895 0.02905 0.04208 0.23415 1.17412 0.81407 0.71899 0.76290 0.92541 0.88599 0.94116 0.15428 0.12234 0.18927 1.17412 0.81407 0.71898 0.76294 0.92898 0.94470 0.87888 0.15739 0.19926 0.10915 1.17463 0.81393 0.77962 0.50556 0.91541 0.77652 0.78291 0.03456 0.07239 0.08020 1.17425 0.81423 0.72804 0.61863 0.83996 0.92217 0.92189 0.05088 0.16521 0.16880 1.17421 0.81438 0.72607 0.67711 0.91469 0.90415 0.90658 0.21121 0.18550 0.19022 0.51349 0.20686 0.51350 0.20686 0.49852 0.19731 0.49012 0.18560 0.49012 0.18559 0.49851 0.19734 0.51883 0.24115 0.50603 0.25583 0.50604 0.25582 0.51353 0.26286 0.51353 0.26285 0.51384 0.26119 -3.3622 2.4869 -2.6894 4.9722 -94.4767 -78.7225 -79.1183 5.9797 -6.8905 3.3619 -10.3709 5.3833 4.9876 5.9797 -6.8905 3.3619 -124.4153 25.2766 -7.8245 -2.0784 7.3952 -9.7013 -1.8282 15.7297 -8.5939 14.9673 -2632.1806 -414.9408 -416.3335 -18.1606 -52.6926 -5.1414 23.7795 -58.2689 22.5034 -472.7606 -471.5099 -151.9185 23.2986 -20.9089 0.2811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.13749999999993 AuxInfo=1/0/N:12,11,8,9,6,7,10,4,5,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:8.1,9.1/rA:24SOOO1O1CCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638889 0.000000 3.637038 2.328966 0.000000 1.632643 5.124252 5.123184 0.000000 1.639630 3.794829 3.790953 2.846778 0.000000 2.809376 1.469043 2.427773 4.082650 3.588423 0.000000 2.808960 2.427715 1.469853 4.082620 3.587298 1.603573 0.000000 1.949929 2.496878 3.571933 2.953862 2.933951 1.531134 2.615126 0.000000 1.949626 3.573013 2.496614 2.954260 2.932368 2.615374 1.531029 2.803317 0.000000 3.658007 1.482620 1.481548 5.277765 3.395184 2.367212 2.367602 3.300244 3.301107 0.000000 5.144283 2.464496 2.460541 6.772885 4.656430 3.682504 3.681257 4.712626 4.711216 1.517296 0.000000 5.774021 3.041170 3.842446 7.375701 5.033172 4.460855 4.868709 5.197652 5.802713 2.537583 1.544119 0.000000 3.707400 2.070137 3.131917 4.747389 4.650821 1.102440 2.239096 2.169576 3.368388 3.205651 4.301167 5.066471 0.000000 3.707385 3.130497 2.071638 4.748037 4.649728 2.238942 1.102402 3.368551 2.169666 3.205498 4.298818 5.592983 2.368384 0.000000 2.450263 3.409699 4.399386 2.845694 3.746835 2.222747 3.203444 1.100997 3.242760 4.320318 5.724771 6.237493 2.411513 3.698440 0.000000 2.486918 2.568256 4.116938 3.476314 2.936288 2.203232 3.462310 1.098709 3.698622 3.440467 4.698328 4.847632 2.820738 4.300408 1.829894 0.000000 2.486278 4.117195 2.566003 3.477366 2.932947 3.461619 2.202183 3.697948 1.098684 3.440075 4.694342 5.834616 4.299617 2.820068 4.255789 4.448365 0.000000 2.450798 4.400513 3.410039 2.847078 3.745775 3.204455 2.223060 3.243970 1.100983 4.321307 5.723464 6.840273 3.698900 2.412151 3.320081 4.257215 1.830092 0.000000 3.108905 2.121866 2.125132 4.731647 2.445178 2.766022 2.769173 3.189044 3.194402 1.110387 2.211696 2.813980 3.786333 3.789386 4.270241 3.183975 3.190787 4.275199 0.000000 5.502144 3.398854 2.658342 7.115457 4.865926 4.432198 4.069641 5.422246 4.900573 2.129810 1.106107 2.190647 5.126992 4.661152 6.446141 5.481345 4.634901 5.930880 2.555577 0.000000 5.745806 2.656612 2.671511 7.338365 5.509043 3.809860 3.817056 5.072899 5.082491 2.137793 1.104860 2.196999 4.163737 4.172557 5.980880 5.162462 5.175777 5.990582 3.098577 1.784054 0.000000 5.533664 3.468279 4.175009 7.092475 4.522508 4.770126 5.146337 5.227584 5.818484 2.811253 2.201811 1.105598 5.537012 6.013467 6.307341 4.769404 5.752093 6.892969 2.634971 2.549975 3.119816 0.000000 5.765699 2.729675 4.175925 7.306079 5.198879 4.185663 4.939835 4.851313 5.964039 2.806451 2.193249 1.103577 4.647073 5.634964 5.818464 4.385027 6.189328 6.935993 3.154115 3.109061 2.552883 1.788066 0.000000 6.852566 4.024930 4.644738 8.462356 6.070504 5.457892 5.787566 6.277064 6.773973 3.492549 2.189498 1.104007 5.979230 6.420045 7.302345 5.929601 6.740113 7.810527 3.832264 2.535696 2.540227 1.786141 1.788911 0.000000 1.5589510 0.5198585 0.4890240 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4747 LenP2D= 16021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.78D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -971.358732386312 -971.333133048262 0.025599338050 -971.737022571666 -0.403889523404 -971.766244533053 -0.029221961387 -971.852133552267 -0.085889019213 -971.853297225149 -0.001163672883 -971.853518717188 -0.000221492039 -971.853579336923 -0.000060619735 -971.853586218559 -0.000006881636 -971.853762879239 -0.000176660680 -971.853763378556 -0.000000499317 -971.853763302091 0.000000076464 -971.853763464373 -0.000000162281 -971.853763470582 -0.000000006209 -971.853763471029 -0.000000000447 -971.853763471180 -0.000000000152 -971.853763471164 0.000000000016 -971.853763471197 -0.000000000033 -971.853763471 18 9.700943538864e+02 -4.137333388781e+03 1.270961418271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.32279889e+00 9.78433165e-01 -1.05809855e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.070129674 0.053950509 -0.058537492 -0.014245687 0.013214889 0.011423929 -0.012994151 -0.012380318 -0.014017589 0.188453086 0.041507842 -0.029779865 -0.050369257 -0.136651103 0.133174818 -0.001267923 0.016379448 -0.003813586 -0.000537297 0.003970772 -0.016450020 -0.025820308 0.064277473 0.025311035 -0.019902957 -0.026516621 -0.065563056 -0.005089495 0.004778878 -0.004907318 -0.010067265 0.000854457 -0.001492601 -0.008920018 -0.003824105 0.003266436 0.006747980 -0.005922678 -0.001015855 0.006287523 0.001410315 0.006319328 0.005811361 -0.008831699 -0.007040281 0.002989115 -0.009426009 -0.008498587 0.001925818 0.008572576 0.009549833 0.004792313 0.007358507 0.009209496 -0.004118338 -0.003710443 0.003453797 0.003946580 -0.001235785 0.004769443 0.004171253 -0.004502570 0.001476494 0.001863624 -0.004886979 -0.001179165 0.001516263 0.001270782 0.004986398 -0.005042545 0.000341864 -0.000645592 0.188453086 0.037652098 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.949029855215 -971.949047599694 -0.000017744479 -971.949045686775 0.000001912919 -971.949047870276 -0.000002183501 -971.949047968931 -0.000000098655 -971.949047994833 -0.000000025902 -971.949048001686 -0.000000006853 -971.949048001882 -0.000000000196 -971.949048001922 -0.000000000039 -971.949048001904 0.000000000018 -971.949048002 10 9.683149868953e+02 -4.082397253036e+03 1.245034353835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -88.289970 -18.795591 -18.795545 -18.767405 -18.765461 -10.006364 -10.004583 -10.004341 -9.964068 -9.963947 -9.907177 -9.890408 -7.882791 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1.034751 1.053401 1.080803 1.097313 1.105314 1.111297 1.142077 1.158024 1.187668 1.200866 1.226092 1.310104 1.348024 1.427245 1.460175 1.727665 1.807985 5.088973 5.100963 5.102160 7.311592 22.390236 22.460244 22.511139 22.575344 22.588830 22.592178 22.646718 41.414261 41.422905 41.513845 41.545335 191.537882 121.097952 29.116551 29.116724 29.119388 29.119487 15.960168 15.959459 15.959127 15.953614 15.953742 15.956636 15.957708 18.404623 17.467081 17.472085 17.475689 2.243162 2.594516 2.739804 2.851073 1.652411 1.616073 1.562819 1.940380 1.872166 1.841469 1.795662 1.470774 1.210301 1.440955 1.532627 1.596356 1.462684 1.416455 1.810707 1.779509 1.596561 1.162980 1.682380 1.550936 1.589039 1.666638 1.232818 2.159902 1.447698 2.277915 2.186830 2.243820 2.276703 2.323192 2.240146 3.137950 2.557435 2.296129 2.186116 2.356647 2.151636 1.608035 1.619237 1.445433 1.471825 1.321221 1.244890 1.733739 1.581866 1.723518 1.514063 1.431403 1.092994 1.257080 1.430993 1.644161 1.371585 2.059180 1.878767 1.708632 1.536837 1.617173 1.569957 1.433081 1.574605 1.692707 1.363745 1.344280 1.565296 1.984784 2.092514 2.070995 2.108221 1.785384 2.352857 1.677102 2.154567 2.038512 1.856358 2.303149 2.154909 1.709374 2.731672 2.529548 2.569391 2.439840 2.624858 2.681922 2.626680 2.637790 2.612417 2.747537 2.828442 2.718309 2.931333 3.066858 2.893144 2.790426 3.110256 3.154976 3.085230 2.694116 2.866428 2.767248 2.818653 2.638587 2.759136 2.919548 2.785751 2.765441 2.817783 2.795244 2.988622 3.146900 3.053649 2.877395 4.543432 4.736268 5.198530 5.282315 13.879539 13.903772 13.805660 29.689053 57.412341 57.411577 57.405251 57.393376 57.398565 57.377876 57.378620 105.857003 105.856736 105.849348 105.839930 495.287989 9.683149868953D+02 PT3205.100S 2018-04-23T12:58:08.000+02:00 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 S O O O O C C C C C C C H H H H H H H H H H H H 1.164097 -0.255720 -0.255794 -0.587383 -0.586556 -0.131178 -0.131212 -0.688533 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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 -88.28997 -18.79559 -18.79554 -18.76740 -18.76546 -10.00636 -10.00458 -10.00434 -9.96407 -9.96395 -9.90718 -9.89041 -7.88279 -5.90275 -5.90092 -5.89946 -1.01235 -0.96741 -0.92734 -0.87763 -0.79076 -0.72263 -0.71132 -0.67180 -0.60535 -0.57536 -0.57280 -0.54386 -0.49528 -0.47342 -0.46397 -0.43982 -0.43420 -0.43091 -0.41266 -0.41007 -0.39115 -0.38526 -0.37952 -0.37085 -0.33253 -0.32602 -0.31978 -0.30842 -0.30108 -0.25944 -0.25126 -0.24697 -0.24306 -0.23107 -0.22961 -0.08459 -0.05073 -0.02387 -0.01183 0.01967 0.04062 0.05813 0.08242 0.08784 0.10102 0.10522 0.11228 0.12060 0.12342 0.13025 0.14608 0.16361 0.16713 0.17443 0.18277 0.19003 0.19809 0.21698 0.21874 0.22572 0.24142 0.25511 0.26957 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74105 1.22736 0.97773 1.00587 1.14138 0.58578 1.79635 1.79717 1.79782 0.20814 0.20938 0.20980 0.70272 0.69929 0.70323 0.29817 0.43586 0.51040 1.13245 0.85925 0.95146 0.92037 1.04537 1.07794 1.27391 0.28554 0.26112 0.44952 1.13245 0.85924 0.95192 0.92105 1.05051 1.26127 1.08483 0.26887 0.41585 0.30762 1.13289 0.85890 0.97970 1.02106 0.79926 1.22909 1.22587 0.28189 0.50988 0.50640 1.13287 0.85894 0.97744 1.02323 1.08652 1.00275 1.16856 0.43438 0.38598 0.47600 1.17447 0.81405 0.74598 0.53619 0.74712 0.94810 0.84537 0.02275 0.21897 0.04107 1.17447 0.81404 0.74559 0.53874 0.76891 0.84505 0.92670 0.02206 0.06377 0.20135 1.17437 0.81404 0.72650 0.76706 0.90715 0.79553 0.93563 0.19729 0.12773 0.19552 1.17437 0.81404 0.72658 0.76658 0.91827 0.95087 0.76927 0.17878 0.23613 0.10578 1.17466 0.81392 0.77346 0.53223 0.93938 0.79130 0.72599 0.06733 0.07631 0.07104 1.17425 0.81422 0.72747 0.61567 0.84351 0.94209 0.89469 0.07365 0.19075 0.11483 1.17424 0.81442 0.72405 0.68776 0.91146 0.93123 0.86580 0.20464 0.22798 0.13787 0.51485 0.21520 0.51485 0.21516 0.50398 0.20011 0.49951 0.17406 0.49949 0.17345 0.50396 0.20032 0.51073 0.22929 0.50935 0.27174 0.50954 0.26726 0.50980 0.27379 0.50922 0.25403 0.51073 0.26747 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 S O O O O C C C C C C C H H H H H H H H H H H H 0.952510 -0.256934 -0.253614 -0.544934 -0.546660 -0.094067 -0.100690 -0.640823 -0.640675 0.034364 -0.391119 -0.679457 0.269953 0.269992 0.295905 0.326426 0.327056 0.295719 0.259977 0.218918 0.223200 0.216406 0.236751 0.221799 0.00000 -7.76172793e-01 1.48895677e+00 -1.04460183e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9728 3.7846 -2.6551 5.0264 -91.2903 -80.7306 -79.6514 9.9265 -8.5506 3.1085 -7.3995 3.1602 4.2393 9.9265 -8.5506 3.1085 -89.6436 53.0068 5.1990 -1.2549 18.5481 -17.5572 9.7306 21.8363 -10.4740 10.5747 -2427.6440 -474.5551 -533.2819 88.1796 -87.5632 42.0682 47.1657 -50.4682 31.7977 -453.7147 -467.9034 -168.4661 25.3160 -18.4063 11.5554 0 -971.949048 3.937E-9 5.25E-5 -5.5013579,2.3495076,3.1518503,7.3801383,-6.3571259,2.3111161 C01 [X(C7H12O4S1)] -0.7761728 1.4889568 -1.0446018 @ -0.000112864 -0.000061294 0.000026598 0.000068329 0.000243276 0.000060163 -0.000019789 -0.000007814 0.000046011 0.000021298 0.000018975 -0.000026551 0.000042750 0.000049140 -0.000001306 -0.000054109 0.000018042 -0.000000634 0.000032756 0.000005908 -0.000028524 0.000066108 -0.000052137 -0.000024707 0.000021320 0.000019585 0.000028690 -0.000085338 -0.000273455 -0.000063354 0.000008899 0.000009948 -0.000000173 0.000005106 -0.000024405 0.000007106 0.000019458 0.000001033 -0.000024932 -0.000005324 0.000015078 -0.000001587 -0.000017886 0.000007083 -0.000011365 -0.000005027 0.000002893 -0.000008207 0.000006244 -0.000006961 -0.000007476 0.000000487 -0.000009108 0.000000533 0.000022221 0.000017247 -0.000010468 -0.000010852 0.000009579 0.000014786 0.000004045 0.000000545 -0.000005161 0.000001144 0.000008341 0.000013599 -0.000005638 0.000004389 0.000010861 -0.000003338 0.000004113 0.000006100 180.13749999999993 AuxInfo=1/0/N:12,11,8,9,6,7,10,4,5,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:8.1,9.1/rA:24SOOO1O1CCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000293720 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H12O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.13749999999993 0 1 AuxInfo=1/0/N:12,11,8,9,6,7,10,4,5,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:8.1,9.1/rA:24SOOO1O1CCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29985.inp" -scrdir="/scratch/" chk=000293720-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 000293720 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000317 0.000085 0.025253 0.008489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.451149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.0988830994 152 348 152 51 51 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 24 24 24 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 0 180.13749999999993 AuxInfo=1/0/N:12,11,8,9,6,7,10,4,5,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:8.1,9.1/rA:24SOOO1O1CCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.638890 0.000000 3.637039 2.328967 0.000000 1.632643 5.124251 5.123184 0.000000 1.639630 3.794829 3.790953 2.846778 0.000000 2.809376 1.469043 2.427774 4.082649 3.588424 0.000000 2.808960 2.427715 1.469854 4.082619 3.587298 1.603572 0.000000 1.949929 2.496878 3.571934 2.953861 2.933951 1.531134 2.615126 0.000000 1.949626 3.573013 2.496614 2.954259 2.932368 2.615373 1.531029 2.803317 0.000000 3.658008 1.482620 1.481548 5.277765 3.395185 2.367212 2.367602 3.300244 3.301107 0.000000 5.144284 2.464496 2.460541 6.772885 4.656430 3.682504 3.681257 4.712626 4.711217 1.517296 0.000000 5.774021 3.041170 3.842445 7.375700 5.033172 4.460855 4.868709 5.197652 5.802713 2.537582 1.544118 0.000000 3.707401 2.070137 3.131918 4.747389 4.650821 1.102440 2.239096 2.169576 3.368388 3.205651 4.301167 5.066471 0.000000 3.707385 3.130497 2.071638 4.748037 4.649728 2.238942 1.102401 3.368551 2.169666 3.205498 4.298818 5.592983 2.368384 0.000000 2.450264 3.409698 4.399386 2.845694 3.746836 2.222747 3.203443 1.100997 3.242760 4.320318 5.724772 6.237492 2.411512 3.698439 0.000000 2.486919 2.568256 4.116939 3.476314 2.936289 2.203232 3.462310 1.098709 3.698622 3.440467 4.698328 4.847631 2.820738 4.300408 1.829894 0.000000 2.486278 4.117195 2.566003 3.477365 2.932946 3.461618 2.202183 3.697948 1.098685 3.440075 4.694342 5.834615 4.299618 2.820068 4.255789 4.448366 0.000000 2.450798 4.400513 3.410039 2.847078 3.745774 3.204455 2.223060 3.243971 1.100983 4.321307 5.723464 6.840273 3.698901 2.412151 3.320081 4.257215 1.830092 0.000000 3.108905 2.121866 2.125132 4.731646 2.445178 2.766021 2.769173 3.189044 3.194402 1.110388 2.211697 2.813980 3.786333 3.789386 4.270240 3.183976 3.190787 4.275199 0.000000 5.502145 3.398855 2.658341 7.115457 4.865926 4.432198 4.069642 5.422246 4.900572 2.129809 1.106107 2.190647 5.126992 4.661152 6.446141 5.481345 4.634901 5.930879 2.555577 0.000000 5.745806 2.656612 2.671511 7.338365 5.509042 3.809860 3.817056 5.072899 5.082491 2.137792 1.104860 2.196998 4.163737 4.172557 5.980879 5.162462 5.175776 5.990581 3.098576 1.784054 0.000000 5.533665 3.468279 4.175009 7.092475 4.522509 4.770126 5.146337 5.227584 5.818484 2.811253 2.201811 1.105597 5.537012 6.013467 6.307341 4.769404 5.752093 6.892969 2.634971 2.549975 3.119815 0.000000 5.765700 2.729675 4.175925 7.306079 5.198880 4.185664 4.939835 4.851313 5.964039 2.806451 2.193248 1.103577 4.647073 5.634964 5.818465 4.385027 6.189328 6.935993 3.154115 3.109062 2.552883 1.788065 0.000000 6.852566 4.024930 4.644738 8.462355 6.070504 5.457892 5.787566 6.277063 6.773972 3.492548 2.189498 1.104007 5.979229 6.420045 7.302344 5.929601 6.740113 7.810526 3.832264 2.535697 2.540226 1.786140 1.788910 0.000000 C7H12O4S 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 0 180.13749999999993 AuxInfo=1/0/N:12,11,8,9,6,7,10,4,5,2,3,1/E:(3,4)(5,6)(8,9)(10,11)/CRV:8.1,9.1/rA:24SOOO1O1CCCCCCCHHHHHHHHHHHH/rB:;;s1;s1;s2;s3s6;s1s6;s1s7;s2s3;s10;s11;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5589511 0.5198585 0.4890240 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= 5050 NPrTT= 25040 LenC2= 4747 LenP2D= 16021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.78D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -971.419202074722 -971.534606678632 -0.115404603910 -971.564919430171 -0.030312751539 -970.960440390932 0.604479039240 -971.935005893407 -0.974565502476 -971.935346565211 -0.000340671804 -971.911479639130 0.023866926081 -971.947172198188 -0.035692559058 -971.948948133039 -0.001775934851 -971.948967415820 -0.000019282780 -971.948969606008 -0.000002190188 -971.949060275692 -0.000090669684 -971.949058236422 0.000002039270 -971.949060735352 -0.000002498930 -971.949060710267 0.000000025085 -971.949060742715 -0.000000032448 -971.949060748286 -0.000000005571 -971.949060748640 -0.000000000354 -971.949060748652 -0.000000000012 -971.949060748669 -0.000000000017 -971.949060749 20 9.683149167772e+02 -4.082397102505e+03 1.245034241880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408896. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.87D-15 1.33D-09 XBig12= 2.09D+02 5.83D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.87D-15 1.33D-09 XBig12= 2.14D+02 4.61D+00. 72 vectors produced by pass 2 Test12= 6.87D-15 1.33D-09 XBig12= 7.20D-01 1.91D-01. 72 vectors produced by pass 3 Test12= 6.87D-15 1.33D-09 XBig12= 5.29D-04 4.54D-03. 51 vectors produced by pass 4 Test12= 6.87D-15 1.33D-09 XBig12= 7.54D-08 2.17D-05. 6 vectors produced by pass 5 Test12= 6.87D-15 1.33D-09 XBig12= 4.76D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.33D-09 XBig12= 7.43D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 347 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.467 2.865 99.633 2.854 2.124 92.915 248.919 10.519 203.980 14.000 18.360 178.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT943.900S 2018-04-23T13:02:11.000+02:00 -88.28997 -18.79560 -18.79553 -18.76741 -18.76547 -10.00636 -10.00458 -10.00434 -9.96407 -9.96395 -9.90718 -9.89042 -7.88279 -5.90275 -5.90092 -5.89946 -1.01235 -0.96741 -0.92734 -0.87763 -0.79076 -0.72264 -0.71132 -0.67180 -0.60536 -0.57536 -0.57280 -0.54386 -0.49528 -0.47342 -0.46396 -0.43982 -0.43419 -0.43091 -0.41266 -0.41007 -0.39115 -0.38527 -0.37952 -0.37085 -0.33253 -0.32602 -0.31978 -0.30842 -0.30108 -0.25943 -0.25126 -0.24697 -0.24306 -0.23107 -0.22961 -0.08459 -0.05074 -0.02388 -0.01185 0.01967 0.04062 0.05812 0.08238 0.08784 0.10101 0.10522 0.11227 0.12061 0.12341 0.13025 0.14607 0.16360 0.16713 0.17442 0.18277 0.19003 0.19809 0.21699 0.21873 0.22572 0.24139 0.25506 0.26956 0.27473 0.27682 0.28963 0.30451 0.31742 0.32599 0.32771 0.33498 0.34496 0.34917 0.36115 0.40034 0.41148 0.42037 0.45259 0.46511 0.47967 0.49393 0.50357 0.53624 0.62681 0.62786 0.66179 0.70121 0.70926 0.74051 0.76397 0.76518 0.80485 0.82504 0.84044 0.88143 0.88679 0.90303 0.93087 0.93866 0.94868 0.97132 0.98850 1.02202 1.03476 1.05340 1.08080 1.09731 1.10531 1.11130 1.14207 1.15803 1.18767 1.20086 1.22610 1.31010 1.34803 1.42725 1.46017 1.72765 1.80799 5.08895 5.10097 5.10216 7.31158 22.39024 22.46024 22.51114 22.57534 22.58883 22.59218 22.64671 41.41425 41.42290 41.51385 41.54534 191.53788 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 S O O O O C C C C C C C H H H H H H H H H H H H 0.952455 -0.256892 -0.253517 -0.544933 -0.546630 -0.094024 -0.100964 -0.640837 -0.640678 0.034425 -0.391177 -0.679503 0.269955 0.270036 0.295912 0.326430 0.327088 0.295742 0.259950 0.218929 0.223230 0.216421 0.236771 0.221811 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O C C C C C C C 0.952455 -0.256892 -0.253517 -0.544933 -0.546630 0.175932 0.169072 -0.018495 -0.017849 0.294375 0.050982 -0.004500 0.00000 -8.73504065e-01 1.62245738e+00 7.17212090e-01 1.31467475e+02 2.86475754e+00 9.96325890e+01 2.85386646e+00 2.12371028e+00 9.29146674e+01 -9.0327 -7.1459 -0.0026 -0.0024 0.0022 4.7993 42.8403 64.5412 91.9076 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 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