Gaussian 09 GINC-KIMIK2026 CBGUSER 000241949 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.0838 0 1 AuxInfo=1/0/N:11,9,7,8,5,6,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,9.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24018.inp" -scrdir="/scratch/" chk=000241949.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 000241949 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 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 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 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 (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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 4 22 10 11 10 5 6 10 7 12 13 8 14 15 9 16 17 9 18 19 20 21 23 24 25 1.4297 0.9856 1.3809 1.4516 1.2034 1.5349 1.5382 1.5494 1.5314 1.1099 1.1075 1.5324 1.106 1.11 1.5341 1.1057 1.1122 1.535 1.1089 1.1063 1.1063 1.107 1.0942 1.0962 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 1 1 1 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 2 2 3 2 2 2 23 23 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 22 11 5 6 10 6 10 10 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 4 4 23 24 25 24 25 25 111.4988 117.6559 104.1257 110.2153 108.2227 113.5639 111.2681 109.2348 111.2246 108.115 110.0673 110.9509 110.7859 105.5128 111.386 110.6943 107.9475 110.6298 110.1847 105.8156 111.4805 109.7296 109.3406 110.2514 109.8272 106.0625 111.3377 109.9167 109.6878 109.6416 110.0917 106.027 111.0526 109.84 109.9662 109.8344 109.9501 106.0764 122.0281 107.0711 130.8849 103.2941 110.5702 107.8285 111.95 112.0168 110.8588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 11 11 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 19 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 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 9 9 9 9 9 9 9 9 9 5 6 10 3 4 23 24 25 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 2 3 2 3 2 3 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 172.4615 -65.4001 53.9951 -3.4981 177.8059 156.7811 36.8526 -84.4927 171.501 49.4521 -65.3253 51.6004 -70.4484 174.7741 -72.1406 165.8106 51.0331 -167.908 68.5593 -46.8194 -51.5275 -175.0603 69.5611 73.3136 -50.2191 -165.5978 -38.4847 142.9776 -152.3045 29.1578 81.5267 -97.011 -53.9059 -176.3384 67.7236 66.4827 -55.9497 -171.8877 -176.667 60.9006 -55.0374 53.5534 -68.1396 175.6588 177.1229 55.4298 -60.7717 -66.2188 172.0882 55.8866 57.0447 178.7396 -64.8816 179.1766 -59.1284 57.2504 -64.3023 57.3927 173.7715 -56.7988 -178.497 65.1368 65.054 -56.6443 -173.0104 -178.6702 59.6316 -56.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4320 LenP2D= 15300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.83D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00316 0.00480 0.00547 0.00663 0.00950 0.01831 0.02003 0.02127 0.03660 0.03966 0.04177 0.04358 0.04599 0.04780 0.04858 0.05190 0.05468 0.05738 0.06290 0.06738 0.07400 0.08018 0.08045 0.08213 0.08244 0.08407 0.08608 0.09054 0.10281 0.10609 0.11976 0.12111 0.14185 0.15245 0.15923 0.16078 0.16352 0.17070 0.18078 0.21043 0.23825 0.24474 0.26718 0.27457 0.27696 0.27989 0.28438 0.29145 0.29899 0.30160 0.32355 0.32613 0.32711 0.32817 0.32902 0.32969 0.32992 0.33009 0.33056 0.33371 0.33873 0.34203 0.34435 0.34731 0.39484 0.49740 0.50688 0.90685 RFO step: Lambda=-1.38181254D-08. 1 2 0.00029421 0.00000013 0.00000012 0.00000003 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 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 2.79588 1.87743 2.65696 2.80112 2.35965 2.91434 2.93934 2.91980 2.92528 2.09215 2.08762 2.92385 2.09166 2.09369 2.92324 2.09169 2.08863 2.92420 2.09574 2.09145 2.09182 2.09783 2.07656 2.08396 2.08410 1.87892 2.02495 1.84687 1.92095 1.88951 1.93815 1.95162 1.91505 1.97827 1.84937 1.90786 1.92114 1.93072 1.87193 1.96802 1.91536 1.85015 1.93822 1.91062 1.87729 1.95430 1.89929 1.90582 1.92045 1.91255 1.86941 1.93092 1.92476 1.90711 1.90993 1.92826 1.86172 1.93894 1.91895 1.91333 1.92250 1.90282 1.86578 2.13482 1.90989 2.23847 1.83235 1.92291 1.92028 1.94139 1.94021 1.90591 2.99059 -1.19721 0.89586 -0.02289 3.11980 3.09653 1.00470 -1.09758 2.96680 0.85818 -1.15393 0.88270 -1.22592 3.04516 -1.26281 2.91175 0.89965 -2.95704 1.15561 -0.86681 -0.91783 -3.08836 1.17240 1.24862 -0.92191 -2.94434 -0.82400 2.31877 -2.85183 0.29093 1.27277 -1.86765 -0.91391 -3.04070 1.20741 1.15368 -0.97312 -3.00818 -3.06384 1.09255 -0.94251 0.97391 -1.14152 3.10060 3.13184 1.01640 -1.02466 -1.08106 3.08670 1.04564 0.95354 3.08625 -1.15065 3.06816 -1.08232 0.96397 -1.16391 0.96880 3.01509 -0.98101 -3.11166 1.12937 1.14318 -0.98747 -3.02962 -3.09523 1.05732 -0.98484 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00009 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00007 -0.00003 0.00001 0.00011 -0.00003 0.00004 0.00003 0.00002 -0.00005 0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00026 0.00021 0.00028 0.00000 -0.00002 0.00142 0.00143 0.00144 0.00003 -0.00001 -0.00004 0.00009 0.00005 0.00002 -0.00004 -0.00008 -0.00011 -0.00010 -0.00006 -0.00011 -0.00013 -0.00010 -0.00014 -0.00006 -0.00002 -0.00007 0.00008 0.00007 0.00011 0.00010 0.00005 0.00004 0.00000 0.00000 0.00002 0.00005 0.00004 0.00007 0.00002 0.00002 0.00004 0.00008 0.00007 0.00009 0.00004 0.00003 0.00005 0.00008 0.00007 0.00009 -0.00006 -0.00007 -0.00007 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 0.00002 0.00005 0.00004 0.00002 0.00005 0.00004 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00011 -0.00006 0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00007 0.00004 0.00001 0.00001 -0.00008 0.00003 -0.00001 0.00003 -0.00005 0.00000 0.00004 -0.00003 0.00000 0.00006 -0.00006 -0.00006 0.00002 0.00002 0.00003 0.00005 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00008 0.00000 0.00009 -0.00003 -0.00004 0.00006 0.00042 0.00035 0.00035 -0.00017 -0.00017 -0.00033 -0.00024 -0.00037 -0.00005 -0.00008 -0.00006 -0.00004 -0.00007 -0.00005 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00015 -0.00015 -0.00022 -0.00022 -0.00014 -0.00014 0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00003 0.00006 -0.00009 -0.00005 -0.00005 -0.00004 -0.00001 -0.00001 -0.00008 -0.00005 -0.00005 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 0.00003 0.00001 0.00000 0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00012 -0.00015 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00005 -0.00007 0.00004 -0.00004 -0.00005 -0.00010 0.00004 0.00010 0.00001 -0.00001 0.00003 0.00006 -0.00008 0.00000 0.00002 -0.00007 -0.00005 0.00001 0.00002 0.00006 0.00008 0.00002 -0.00004 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00006 0.00000 0.00000 -0.00007 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00011 0.00000 0.00011 -0.00002 -0.00001 0.00004 0.00068 0.00057 0.00064 -0.00017 -0.00018 0.00109 0.00119 0.00107 -0.00002 -0.00009 -0.00010 0.00005 -0.00002 -0.00003 -0.00004 -0.00011 -0.00012 -0.00010 -0.00008 -0.00009 -0.00013 -0.00011 -0.00012 -0.00007 -0.00005 -0.00006 -0.00007 -0.00008 -0.00011 -0.00012 -0.00008 -0.00010 0.00002 -0.00001 0.00004 0.00006 0.00002 0.00007 0.00004 0.00001 0.00006 0.00008 0.00007 0.00012 0.00001 0.00000 0.00005 0.00011 0.00010 0.00015 -0.00015 -0.00012 -0.00012 -0.00008 -0.00006 -0.00006 -0.00014 -0.00012 -0.00012 0.00011 0.00011 0.00010 0.00011 0.00012 0.00010 0.00003 0.00003 0.00002 2.79592 1.87743 2.65692 2.80116 2.35965 2.91434 2.93945 2.91965 2.92533 2.09212 2.08763 2.92384 2.09165 2.09368 2.92325 2.09170 2.08863 2.92420 2.09575 2.09145 2.09182 2.09782 2.07654 2.08395 2.08411 1.87898 2.02488 1.84691 1.92092 1.88946 1.93805 1.95167 1.91515 1.97828 1.84936 1.90789 1.92120 1.93064 1.87193 1.96804 1.91528 1.85011 1.93823 1.91065 1.87735 1.95438 1.89931 1.90578 1.92042 1.91254 1.86937 1.93093 1.92476 1.90717 1.90993 1.92825 1.86165 1.93894 1.91893 1.91333 1.92253 1.90280 1.86579 2.13479 1.90989 2.23850 1.83223 1.92291 1.92039 1.94137 1.94020 1.90594 2.99127 -1.19664 0.89650 -0.02306 3.11961 3.09762 1.00589 -1.09651 2.96678 0.85808 -1.15403 0.88275 -1.22594 3.04513 -1.26285 2.91164 0.89953 -2.95714 1.15554 -0.86690 -0.91796 -3.08847 1.17228 1.24855 -0.92196 -2.94440 -0.82406 2.31869 -2.85194 0.29081 1.27269 -1.86774 -0.91388 -3.04072 1.20746 1.15373 -0.97310 -3.00811 -3.06379 1.09256 -0.94245 0.97399 -1.14145 3.10072 3.13184 1.01641 -1.02461 -1.08095 3.08680 1.04578 0.95339 3.08612 -1.15077 3.06808 -1.08238 0.96391 -1.16405 0.96868 3.01497 -0.98090 -3.11154 1.12947 1.14329 -0.98735 -3.02952 -3.09520 1.05735 -0.98482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001827 0.000294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.334731e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 4 22 10 11 10 5 6 10 7 12 13 8 14 15 9 16 17 9 18 19 20 21 23 24 25 1.4795 0.9935 1.406 1.4823 1.2487 1.5422 1.5554 1.5451 1.548 1.1071 1.1047 1.5472 1.1069 1.1079 1.5469 1.1069 1.1053 1.5474 1.109 1.1067 1.1069 1.1101 1.0989 1.1028 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 1 1 1 5 5 6 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 9 9 18 7 7 7 8 8 20 2 2 3 2 2 2 23 23 24 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 22 11 5 6 10 6 10 10 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 9 18 19 18 19 19 8 20 21 20 21 21 3 4 4 23 24 25 24 25 25 107.6542 116.0212 105.8178 110.0624 108.2612 111.0478 111.8197 109.724 113.3464 105.9614 109.3122 110.0731 110.6221 107.2539 112.7591 109.7418 106.0059 111.0518 109.4706 107.5608 111.9734 108.821 109.1952 110.0334 109.5809 107.1092 110.6335 110.2807 109.2693 109.4308 110.4809 106.6685 111.0928 109.9479 109.6259 110.1514 109.0233 106.9014 122.3161 109.4287 128.2552 104.9857 110.1746 110.0238 111.2333 111.1657 109.2004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 11 11 10 10 10 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 5 5 6 6 4 4 4 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 18 18 18 19 19 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 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 9 9 9 9 9 9 9 9 5 6 10 3 4 23 24 25 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 2 3 2 3 2 3 9 16 17 9 16 17 9 16 17 9 18 19 9 18 19 9 18 19 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 171.348 -68.595 51.3291 -1.3114 178.7512 177.4182 57.5651 -62.8869 169.985 49.1699 -66.1153 50.575 -70.2401 174.4747 -72.3537 166.8312 51.546 -169.426 66.2118 -49.6648 -52.5879 -176.9501 67.1734 71.5406 -52.8216 -168.6981 -47.2115 132.8559 -163.3981 16.6693 72.9244 -107.0082 -52.3631 -174.2195 69.1797 66.1009 -55.7555 -172.3563 -175.5449 62.5987 -54.0021 55.801 -65.4044 177.6514 179.441 58.2357 -58.7086 -61.9399 176.8548 59.9105 54.6337 176.8289 -65.9272 175.7926 -62.0123 55.2317 -66.687 55.5082 172.7521 -56.2079 -178.2848 64.7084 65.4992 -56.5778 -173.5846 -177.3434 60.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.0838 AuxInfo=1/0/N:11,9,7,8,5,6,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,9.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.559131 0.000000 3.520795 2.262213 0.000000 1.429743 2.358746 2.507839 0.000000 2.339061 3.666056 2.995772 1.534894 0.000000 2.435152 3.057077 3.368415 1.538165 2.570896 0.000000 3.717592 4.463711 3.126830 2.530438 1.531430 2.972911 0.000000 3.780666 3.991489 3.484927 2.536402 2.977370 1.532428 2.530116 0.000000 4.183957 4.887621 3.885138 2.948710 2.533621 2.533072 1.534073 1.535018 0.000000 2.414563 1.380938 1.203350 1.549361 2.545907 2.517279 3.144485 3.126629 3.736856 0.000000 3.944709 1.451646 2.706883 3.735079 4.901600 4.382383 5.537541 5.095807 6.024301 2.423883 0.000000 2.470163 4.417470 4.075966 2.155750 1.109934 2.886139 2.189248 3.433137 2.851628 3.480550 5.750415 0.000000 2.631565 3.791910 2.989949 2.179184 1.107451 3.520057 2.185282 3.972674 3.498855 2.722626 4.857990 1.765193 0.000000 2.779740 2.743402 3.608110 2.188975 3.523542 1.106022 3.970027 2.183104 3.496511 2.687828 3.943334 3.887259 4.347994 0.000000 2.571633 3.894324 4.375204 2.156474 2.876814 1.110031 3.417342 2.180455 2.837071 3.458733 5.287560 2.750378 3.879032 1.767671 0.000000 4.498814 5.462540 4.015862 3.486575 2.170536 3.981274 1.105736 3.491769 2.179527 4.133841 6.506709 2.499376 2.527180 5.021788 4.253138 0.000000 4.126209 4.231904 2.432911 2.835364 2.170362 3.387436 1.112207 2.812845 2.178950 2.855918 5.067197 3.099065 2.486944 4.201161 4.096655 1.772059 0.000000 4.196397 3.721900 2.909236 2.851752 3.399613 2.176174 2.815143 1.108897 2.174914 2.849635 4.572583 4.115718 4.211339 2.494609 3.095626 3.818633 2.642302 0.000000 4.584266 4.796893 4.496150 3.491842 3.982440 2.171313 3.490743 1.106323 2.178759 4.112065 5.858715 4.264586 5.022612 2.523832 2.487744 4.334028 3.820013 1.769469 0.000000 5.255373 5.702815 4.423889 3.960609 3.490231 3.490193 2.174720 2.175477 1.106337 4.515056 6.703717 3.852467 4.336529 4.334709 3.838910 2.511155 2.496730 2.488232 2.513053 0.000000 4.329586 5.517856 4.796264 3.354833 2.823029 2.823756 2.176798 2.177421 1.106954 4.464482 6.776428 2.692626 3.840945 3.837562 2.677630 2.501398 3.095538 3.090946 2.496588 1.768501 0.000000 0.985583 2.171841 3.753788 2.012059 3.233008 2.686288 4.504473 4.138978 4.829059 2.568595 3.486516 3.430585 3.507749 2.620794 2.888493 5.371618 4.793922 4.448774 4.838494 5.873705 5.026920 0.000000 4.373493 2.008721 3.694017 4.341947 5.668422 4.746694 6.359330 5.571575 6.672396 3.243366 1.094168 6.418672 5.724725 4.079732 5.566968 7.373620 5.972214 5.099488 6.188736 7.375421 7.358689 3.701529 0.000000 4.597852 2.104049 2.425669 4.057606 5.104066 4.572532 5.439635 4.957358 5.876072 2.584522 1.096160 6.063660 5.103935 4.178315 5.594222 6.404450 4.794381 4.227294 5.698993 6.396059 6.753072 4.274180 1.815330 0.000000 4.175085 2.068219 3.032830 4.155129 5.121143 5.085132 5.877181 5.850668 6.594306 2.868865 1.094313 5.959112 4.839558 4.786695 5.931421 6.743134 5.386450 5.370779 6.706077 7.299700 7.326793 3.791162 1.814513 1.803696 0.000000 1.8274898 0.7994569 0.7562107 -9.95360 -9.89487 -9.88943 -9.88631 -9.88387 -9.87886 -1.03786 -0.95796 -0.93597 -0.75366 -0.69007 -0.67378 -0.65744 -0.56591 -0.55318 -0.52345 -0.49689 -0.46929 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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 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 -18.80965 -18.76915 -18.74971 -10.02677 -9.96537 -9.95360 -9.89487 -9.88943 -9.88631 -9.88387 -9.87886 -1.03786 -0.95796 -0.93597 -0.75366 -0.69007 -0.67378 -0.65744 -0.56591 -0.55318 -0.52345 -0.49689 -0.46929 -0.44544 -0.43567 -0.41648 -0.40287 -0.39475 -0.38342 -0.36820 -0.36039 -0.34319 -0.33562 -0.33215 -0.30874 -0.29571 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-0.04132 0.04641 0.41713 0.26130 0.06928 0.00577 -0.17495 -0.02291 -0.00122 0.00260 -0.00045 -0.00151 0.00377 0.04778 -0.02314 -0.00831 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13227 0.85947 0.93803 0.92370 1.14861 1.17202 1.14612 0.33828 0.42428 0.36943 1.13231 0.85938 0.94350 0.87784 1.00055 1.24685 1.20303 0.16273 0.45985 0.40990 1.13244 0.85920 0.97380 0.82987 1.28947 1.04096 1.08546 0.43055 0.36028 0.18988 1.17443 0.81385 0.74487 0.49168 0.86556 0.86141 0.80198 0.03607 0.01350 -0.02813 1.17426 0.81416 0.72304 0.64274 0.88182 0.88504 0.90699 0.14526 0.15412 0.15735 1.17428 0.81414 0.72438 0.63664 0.90361 0.87922 0.88966 0.16496 0.11556 0.18329 1.17425 0.81428 0.71985 0.63189 0.89913 0.87930 0.89381 0.15344 0.09477 0.15922 1.17427 0.81426 0.72206 0.62380 0.88075 0.89252 0.89480 0.11133 0.14735 0.14061 1.17428 0.81427 0.72318 0.62340 0.88333 0.87746 0.90277 0.13922 0.09233 0.15602 1.17460 0.81380 0.80819 0.25098 0.84367 0.73778 0.87917 0.06408 0.17896 0.06952 1.17433 0.81432 0.75240 0.66802 0.75875 0.96257 0.92973 0.09266 0.19620 0.15979 0.50965 0.26254 0.51214 0.26431 0.51413 0.27462 0.50903 0.26066 0.51591 0.28490 0.50876 0.24363 0.51365 0.27201 0.51505 0.28413 0.51555 0.27907 0.51440 0.29614 0.48215 0.16627 0.51557 0.25081 0.51021 0.24119 0.51481 0.24542 1.3391 1.7705 0.8001 2.3596 -55.1656 -68.0465 -70.8408 2.1290 0.6543 3.2300 9.5187 -3.3622 -6.1565 2.1290 0.6543 3.2300 50.8308 -13.7031 14.6011 4.8699 -1.8466 -0.2872 4.1855 -2.8373 -6.4231 -0.5233 -1303.2886 -438.3863 -443.5379 24.2069 -16.0835 5.1039 21.2186 18.0143 12.8692 -296.4881 -299.2707 -149.1077 -0.1662 -3.8614 -3.3687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:11,9,7,8,5,6,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,9.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.708067 0.000000 3.542332 2.326610 0.000000 1.479517 2.410264 2.517065 0.000000 2.410654 3.759485 2.946522 1.542201 0.000000 2.487410 3.033446 3.468247 1.555429 2.553582 0.000000 3.818258 4.539866 3.168677 2.582016 1.547994 2.978940 0.000000 3.866404 3.928401 3.622478 2.583666 2.990745 1.547234 2.551536 0.000000 4.292763 4.896953 3.985303 3.013054 2.565390 2.544766 1.546910 1.547419 0.000000 2.451306 1.406001 1.248673 1.545091 2.556763 2.535514 3.208438 3.161475 3.793020 0.000000 4.109607 1.482288 2.737972 3.792688 4.983986 4.388323 5.589600 5.026171 6.011383 2.450024 0.000000 2.498039 4.492532 4.020160 2.131460 1.107116 2.825043 2.190528 3.418674 2.866105 3.467679 5.829802 0.000000 2.692847 3.931977 2.870113 2.173861 1.104719 3.505575 2.195745 3.982055 3.523368 2.728364 4.984906 1.780910 0.000000 2.790511 2.677428 3.759614 2.192620 3.509683 1.106861 3.993748 2.202142 3.515203 2.715816 3.942249 3.818342 4.339507 0.000000 2.599855 3.908134 4.426821 2.144118 2.801387 1.107935 3.351914 2.182714 2.797453 3.458779 5.334655 2.619404 3.809361 1.786805 0.000000 4.570887 5.557021 4.049286 3.519353 2.174169 3.967486 1.106874 3.510775 2.188885 4.199697 6.584472 2.484832 2.536305 5.026048 4.148680 0.000000 4.241621 4.325760 2.512668 2.899482 2.177829 3.419999 1.105254 2.846137 2.181859 2.953504 5.126666 3.093991 2.486381 4.266816 4.062038 1.779489 0.000000 4.271231 3.620242 3.071929 2.883637 3.399539 2.193944 2.835642 1.109018 2.183166 2.878023 4.450167 4.093178 4.206170 2.538344 3.104450 3.851340 2.682728 0.000000 4.653359 4.694229 4.646134 3.530504 3.996981 2.179227 3.514875 1.106746 2.194961 4.137048 5.750801 4.250331 5.033032 2.524658 2.508951 4.356261 3.855505 1.777337 0.000000 5.363520 5.689891 4.535888 4.022496 3.520694 3.507887 2.187838 2.190895 1.106941 4.571585 6.654226 3.874289 4.358809 4.364220 3.812972 2.540815 2.491343 2.501170 2.541701 0.000000 4.425142 5.532971 4.877436 3.409680 2.859121 2.814992 2.186066 2.178701 1.110124 4.509563 6.779657 2.715195 3.873433 3.823328 2.611689 2.493950 3.095642 3.093046 2.499379 1.781068 0.000000 0.993496 2.245689 3.735152 2.016819 3.274238 2.716197 4.567472 4.178840 4.897885 2.538369 3.596885 3.453823 3.546537 2.606554 2.948237 5.417828 4.866468 4.466441 4.865422 5.937385 5.095729 0.000000 4.544621 2.060838 3.802061 4.468080 5.798842 4.891431 6.497606 5.665533 6.792297 3.329061 1.098868 6.540476 5.855352 4.236224 5.753198 7.518524 6.120016 5.157409 6.260454 7.471471 7.486097 3.829063 0.000000 4.785453 2.130922 2.680647 4.148973 5.243054 4.538941 5.544630 4.840013 5.852581 2.722599 1.102783 6.176244 5.326430 4.115157 5.585596 6.553853 4.937100 4.063826 5.507920 6.332750 6.732654 4.374735 1.816975 0.000000 4.361100 2.129083 2.766015 4.154592 5.125681 5.053626 5.801709 5.698565 6.476941 2.758796 1.102860 6.005211 4.884431 4.774597 5.962588 6.695212 5.270769 5.130803 6.535894 7.121357 7.257936 3.962198 1.816305 1.797886 0.000000 1.7302554 0.7836686 0.7452645 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= 137 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4317 LenP2D= 15226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.88D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.949955709753 -538.046748879752 -0.096793170000 -538.137292291815 -0.090543412063 -537.444667639161 0.692624652654 -538.160135192752 -0.715467553591 -538.234580447862 -0.074445255110 -538.237658875386 -0.003078427523 -538.237830127289 -0.000171251903 -538.237854701205 -0.000024573916 -538.237855879780 -0.000001178576 -538.237864757777 -0.000008877997 -538.237865172594 -0.000000414817 -538.237865036553 0.000000136041 -538.237865200147 -0.000000163594 -538.237865202843 -0.000000002696 -538.237865203055 -0.000000000211 -538.237865203073 -0.000000000019 -538.237865203069 0.000000000004 -538.237865203 18 5.361665580295e+02 -2.632783535206e+03 8.712959803276e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.26834602e-01 6.96553638e-01 3.14800431e-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 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 0.006063837 -0.021643855 0.020592614 0.003462578 0.000384493 0.017733914 -0.007927547 0.006823789 -0.070880130 0.001838840 -0.002055440 -0.007356312 -0.003617354 -0.003021005 -0.003165756 -0.004891490 0.004664755 0.004042475 -0.003387889 -0.002276157 -0.011511018 -0.002475157 0.010719766 0.000051277 -0.005835332 0.002769273 -0.003724312 -0.006868357 -0.007503784 0.058798379 0.004722060 0.003557915 0.002511001 0.001214962 0.003960443 0.000483033 0.001767867 0.002223092 0.000664116 0.002613444 -0.000500811 -0.000698194 -0.000325817 -0.002641068 -0.002840897 -0.001153336 -0.000892356 0.000522809 -0.002090882 -0.000426724 0.003615778 -0.000475043 -0.000705202 -0.000787629 -0.000049691 0.000605616 0.000621033 -0.000090556 0.000629099 -0.000670371 -0.000067441 -0.000939752 0.002348503 0.003336340 0.004253713 -0.000959443 0.006948231 0.001859526 -0.001520153 0.001094173 0.002141134 -0.003993842 0.006193558 -0.001986460 -0.003876874 0.070880130 0.011952323 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.246740049824 -538.246747957613 -0.000007907789 -538.246747909351 0.000000048263 -538.246747975053 -0.000000065703 -538.246747975527 -0.000000000474 -538.246747976382 -0.000000000855 -538.246747976447 -0.000000000065 -538.246747976448 0.000000000000 -538.246747976 8 5.356397989760e+02 -2.614645311391e+03 8.625565547531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.817184 -18.770972 -18.757653 -10.031915 -9.970852 -9.959107 -9.897666 -9.893631 -9.889066 -9.887759 -9.883238 -1.017115 -0.940499 -0.926520 -0.751171 -0.686631 -0.670803 -0.655626 -0.568581 -0.552662 -0.522797 -0.491972 -0.462526 -0.439838 -0.428638 -0.417190 -0.401720 -0.391741 -0.384227 -0.365441 -0.355763 -0.343331 -0.333036 -0.330432 -0.312933 -0.298256 -0.295015 -0.278917 -0.276268 -0.267409 -0.261579 -0.238893 -0.212190 -0.058617 0.024038 0.073533 0.081000 0.098453 0.110924 0.114165 0.123404 0.130932 0.134568 0.151151 0.155411 0.161244 0.163542 0.171335 0.180551 0.186194 0.192404 0.195052 0.203237 0.212737 0.224779 0.229724 0.234580 0.242651 0.246194 0.266650 0.276402 0.295246 0.301779 0.311496 0.326373 0.334087 0.348257 0.352080 0.379691 0.383931 0.400287 0.431649 0.447472 0.462809 0.470097 0.487826 0.497711 0.505742 0.520591 0.527481 0.569377 0.611062 0.649578 0.665673 0.708732 0.714583 0.755480 0.792763 0.811239 0.845757 0.855118 0.871685 0.879521 0.903718 0.944553 0.964329 0.997036 1.010802 1.024626 1.040730 1.056781 1.079086 1.088238 1.116545 1.124251 1.136019 1.164927 1.183028 1.219902 1.246604 1.299637 1.310705 1.395502 1.450246 1.671814 1.735038 1.795182 22.392105 22.495472 22.508790 22.610901 22.619130 22.661126 22.674725 22.686853 41.495055 41.550298 41.570154 29.116169 29.116543 29.117559 15.956071 15.959724 15.958607 15.956645 15.958260 15.956673 15.958550 15.958096 2.478441 2.801184 2.535830 1.434048 1.655004 1.412233 1.579916 1.604664 1.382595 1.504410 1.550293 1.631822 1.168690 1.260071 2.089603 1.134990 1.291272 1.207792 1.256214 1.557772 1.397178 1.309265 1.379300 1.942430 1.336283 1.862560 1.273753 1.608048 1.674498 1.914041 2.199574 2.373230 2.336153 1.931057 1.664133 1.425103 1.358098 1.099224 1.152084 1.166961 1.489250 1.339372 1.566277 1.502749 1.257592 1.277458 1.348153 1.440030 1.512704 1.439300 1.478641 1.302245 1.474345 1.511671 1.400679 1.395898 1.330455 1.336187 1.926228 2.024192 1.341257 1.559801 1.424205 1.418513 1.797934 1.767245 1.474664 1.496898 1.902848 1.873833 2.864081 2.377921 2.396516 2.281279 2.113971 2.139833 2.979701 2.337473 2.019047 1.993179 1.939649 2.489507 2.208350 2.352604 1.957101 2.440941 2.571756 2.733860 2.723878 2.917884 2.929440 2.756147 2.795013 3.040585 2.972949 2.978199 2.995894 2.758747 2.602553 2.698391 2.775069 2.694624 2.595353 2.753176 2.802779 2.744991 2.788328 2.807870 2.987090 2.962931 2.757124 3.025866 2.921424 5.097568 5.339692 5.174800 57.411013 57.392138 57.412637 57.411276 57.411082 57.372974 57.376460 57.388942 105.848966 105.841444 105.842197 5.356397989760D+02 PT1437.600S 2018-01-18T21:46:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.452221 -0.295943 -0.191930 0.224765 -0.484772 -0.485722 -0.419941 -0.401751 -0.386263 0.179252 -0.508769 0.227806 0.223555 0.211251 0.230311 0.199185 0.247609 0.214341 0.200811 0.205382 0.189465 0.351585 0.233626 0.248598 0.239769 0.00000 -9.95911 -9.89767 -9.89363 -9.88907 -9.88776 -9.88324 -1.01712 -0.94050 -0.92652 -0.75117 -0.68663 -0.67080 -0.65563 -0.56858 -0.55266 -0.52280 -0.49197 -0.46253 -0.43984 -0.42864 -0.41719 -0.40172 -0.39174 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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 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 -18.81718 -18.77097 -18.75765 -10.03192 -9.97085 -9.95911 -9.89767 -9.89363 -9.88907 -9.88776 -9.88324 -1.01712 -0.94050 -0.92652 -0.75117 -0.68663 -0.67080 -0.65563 -0.56858 -0.55266 -0.52280 -0.49197 -0.46253 -0.43984 -0.42864 -0.41719 -0.40172 -0.39174 -0.38423 -0.36544 -0.35576 -0.34333 -0.33304 -0.33043 -0.31293 -0.29826 -0.29502 -0.27892 -0.27627 -0.26741 -0.26158 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0.00544 -0.00183 -0.00517 -0.00091 0.00404 0.05599 -0.01708 -0.00632 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13237 0.85938 0.94493 0.93695 1.13495 1.16253 1.13264 0.33996 0.42911 0.38046 1.13239 0.85932 0.94766 0.89520 1.00441 1.22758 1.18535 0.19657 0.44470 0.40730 1.13253 0.85913 0.97717 0.85508 1.27293 1.04737 1.05611 0.43489 0.37924 0.20487 1.17450 0.81384 0.74219 0.52161 0.85895 0.85325 0.78951 0.05326 0.01838 -0.01618 1.17427 0.81417 0.72337 0.64546 0.87583 0.88687 0.90523 0.13794 0.15700 0.14387 1.17430 0.81416 0.72419 0.64350 0.90404 0.87053 0.88516 0.16583 0.10450 0.17458 1.17428 0.81428 0.72083 0.63433 0.89728 0.87251 0.89217 0.15251 0.08937 0.16729 1.17429 0.81427 0.72215 0.63177 0.87728 0.88930 0.89035 0.11051 0.14510 0.13925 1.17430 0.81428 0.72276 0.63010 0.87870 0.87209 0.90167 0.13875 0.09558 0.15716 1.17470 0.81382 0.80858 0.28105 0.82743 0.72122 0.86787 0.07015 0.18156 0.05311 1.17437 0.81433 0.75188 0.67253 0.76552 0.95593 0.90654 0.10945 0.19366 0.15582 0.51082 0.26701 0.51240 0.26335 0.51319 0.27318 0.50978 0.26708 0.51494 0.28820 0.51169 0.24152 0.51353 0.27701 0.51432 0.28555 0.51495 0.27966 0.51325 0.30015 0.48160 0.16896 0.51295 0.25301 0.50960 0.24607 0.50976 0.24525 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 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 -0.453290 -0.300475 -0.219333 0.190695 -0.464021 -0.460784 -0.414849 -0.394272 -0.385395 0.200507 -0.500025 0.222164 0.224252 0.213628 0.223146 0.196856 0.246791 0.209462 0.200133 0.205392 0.186604 0.349448 0.234042 0.244327 0.244996 0.00000 4.86412202e-01 8.48760984e-01 2.50478928e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2363 2.1573 0.6367 2.5667 -54.4616 -68.3307 -71.5334 2.6840 0.7191 2.2366 10.3137 -3.5555 -6.7582 2.6840 0.7191 2.2366 52.1019 -7.7309 10.6415 4.4805 1.5370 -1.4515 3.1818 1.0181 -8.6382 -2.3559 -1291.5438 -460.8346 -461.3953 28.1728 -20.8244 -1.2406 22.9578 16.8303 12.2550 -300.3591 -302.3284 -156.8632 -3.0012 -6.1701 -4.9555 0 -538.246748 5.404E-9 1.456E-5 7.6679516,-2.6434199,-5.0245317,1.9954996,0.5346446,1.662841 C01 [X(C8H14O3)] 0.4864122 0.848761 0.2504789 @ 0.000019202 -0.000013167 -0.000011088 -0.000028568 -0.000014098 0.000022901 0.000004683 0.000012451 0.000003755 0.000029392 -0.000011678 -0.000046373 -0.000010923 0.000006557 0.000002912 -0.000026050 0.000018829 0.000024455 -0.000004876 0.000017984 -0.000006107 0.000005146 -0.000008688 0.000023880 -0.000004487 0.000017372 0.000000351 0.000004656 -0.000016764 0.000017339 -0.000000428 -0.000012928 -0.000016242 0.000000074 0.000001505 -0.000020503 -0.000010080 0.000005543 -0.000024730 0.000004653 -0.000020352 0.000004309 0.000000249 -0.000015512 -0.000004019 -0.000005916 0.000022487 -0.000018258 -0.000000438 0.000016260 -0.000004788 0.000008496 0.000013701 0.000012189 0.000008163 0.000006066 0.000010703 0.000003543 0.000019340 0.000002997 0.000002846 0.000009916 -0.000003402 -0.000013513 -0.000021979 0.000002433 -0.000005574 -0.000024083 0.000013094 0.000009226 -0.000002614 0.000015917 0.000010524 -0.000006146 -0.000001725 144.0838 AuxInfo=1/0/N:11,9,7,8,5,6,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,9.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241949 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:11,9,7,8,5,6,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,9.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31391.inp" -scrdir="/scratch/" chk=000241949-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 000241949 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 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 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 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 (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| 0.000288 0.000096 0.127206 0.030678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.530284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.2021885530 138 320 138 43 43 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 25 25 25 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 0 144.0838 AuxInfo=1/0/N:11,9,7,8,5,6,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,9.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.708068 0.000000 3.542332 2.326610 0.000000 1.479517 2.410264 2.517064 0.000000 2.410654 3.759486 2.946522 1.542202 0.000000 2.487411 3.033446 3.468247 1.555430 2.553582 0.000000 3.818258 4.539866 3.168678 2.582016 1.547993 2.978941 0.000000 3.866404 3.928400 3.622478 2.583665 2.990744 1.547234 2.551536 0.000000 4.292763 4.896954 3.985303 3.013054 2.565389 2.544767 1.546910 1.547419 0.000000 2.451307 1.406002 1.248672 1.545090 2.556763 2.535515 3.208438 3.161475 3.793020 0.000000 4.109607 1.482288 2.737972 3.792688 4.983986 4.388323 5.589600 5.026170 6.011383 2.450024 0.000000 2.498039 4.492533 4.020160 2.131460 1.107116 2.825043 2.190528 3.418674 2.866105 3.467678 5.829802 0.000000 2.692847 3.931977 2.870113 2.173861 1.104719 3.505575 2.195744 3.982054 3.523368 2.728364 4.984906 1.780910 0.000000 2.790511 2.677429 3.759614 2.192620 3.509683 1.106861 3.993748 2.202142 3.515203 2.715816 3.942249 3.818342 4.339507 0.000000 2.599854 3.908134 4.426820 2.144118 2.801387 1.107935 3.351913 2.182714 2.797453 3.458779 5.334655 2.619404 3.809360 1.786805 0.000000 4.570887 5.557021 4.049286 3.519353 2.174168 3.967486 1.106873 3.510774 2.188884 4.199696 6.584471 2.484831 2.536304 5.026047 4.148680 0.000000 4.241621 4.325760 2.512668 2.899481 2.177828 3.420000 1.105254 2.846137 2.181859 2.953504 5.126666 3.093991 2.486380 4.266816 4.062038 1.779488 0.000000 4.271232 3.620243 3.071929 2.883637 3.399540 2.193944 2.835643 1.109018 2.183167 2.878023 4.450167 4.093178 4.206171 2.538344 3.104451 3.851340 2.682728 0.000000 4.653360 4.694229 4.646135 3.530503 3.996980 2.179227 3.514875 1.106747 2.194961 4.137048 5.750800 4.250331 5.033032 2.524659 2.508951 4.356260 3.855505 1.777337 0.000000 5.363521 5.689892 4.535889 4.022496 3.520693 3.507888 2.187838 2.190895 1.106941 4.571584 6.654226 3.874289 4.358809 4.364220 3.812972 2.540815 2.491343 2.501170 2.541701 0.000000 4.425142 5.532972 4.877436 3.409681 2.859121 2.814992 2.186066 2.178701 1.110124 4.509563 6.779657 2.715195 3.873433 3.823328 2.611689 2.493950 3.095642 3.093047 2.499379 1.781068 0.000000 0.993496 2.245689 3.735152 2.016819 3.274239 2.716197 4.567472 4.178840 4.897886 2.538370 3.596885 3.453823 3.546537 2.606555 2.948237 5.417828 4.866468 4.466441 4.865423 5.937385 5.095730 0.000000 4.544622 2.060837 3.802060 4.468080 5.798842 4.891431 6.497607 5.665533 6.792297 3.329062 1.098868 6.540476 5.855352 4.236225 5.753198 7.518524 6.120016 5.157409 6.260454 7.471471 7.486097 3.829063 0.000000 4.785453 2.130922 2.680647 4.148973 5.243054 4.538941 5.544630 4.840012 5.852581 2.722600 1.102783 6.176244 5.326430 4.115158 5.585596 6.553853 4.937100 4.063826 5.507920 6.332750 6.732654 4.374735 1.816975 0.000000 4.361100 2.129083 2.766015 4.154592 5.125681 5.053626 5.801709 5.698565 6.476941 2.758797 1.102860 6.005211 4.884431 4.774598 5.962587 6.695212 5.270769 5.130803 6.535894 7.121357 7.257937 3.962198 1.816305 1.797886 0.000000 C8H14O3 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 0 144.0838 AuxInfo=1/0/N:11,9,7,8,5,6,10,4,3,1,2/E:(3,4)(5,6)/CRV:7.3,9.1/rA:25OOO1CCCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7302553 0.7836685 0.7452644 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= 4465 NPrTT= 22428 LenC2= 4317 LenP2D= 15226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.88D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.961672162101 -538.050523129443 -0.088850967341 -538.107631721875 -0.057108592432 -537.600268440931 0.507363280944 -538.203075982072 -0.602807541141 -538.234723323639 -0.031647341567 -538.246084876229 -0.011361552589 -538.246502243499 -0.000417367271 -538.246517874579 -0.000015631079 -538.246519217425 -0.000001342847 -538.246730133795 -0.000210916370 -538.246730778059 -0.000000644264 -538.246730670122 0.000000107937 -538.246730802723 -0.000000132601 -538.246730809995 -0.000000007272 -538.246730810546 -0.000000000551 -538.246730810623 -0.000000000077 -538.246730810608 0.000000000015 -538.246730811 18 5.356399312210e+02 -2.614645427767e+03 8.625565771820e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348540. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 9.29D+01 2.79D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 3.01D+01 9.00D-01. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 1.43D-01 3.17D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 3.42D-05 5.51D-04. 37 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 1.65D-09 5.25D-06. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 1.46D-13 3.02D-08. 1 vectors produced by pass 6 Test12= 5.24D-15 1.28D-09 XBig12= 1.65D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.201 -1.661 85.467 -4.527 2.294 84.513 151.791 -4.280 155.354 -11.743 16.170 141.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT910S 2018-01-18T21:50:07.000+01:00 -18.81719 -18.77097 -18.75765 -10.03191 -9.97085 -9.95911 -9.89767 -9.89363 -9.88905 -9.88776 -9.88324 -1.01712 -0.94050 -0.92652 -0.75117 -0.68663 -0.67080 -0.65562 -0.56858 -0.55266 -0.52279 -0.49197 -0.46252 -0.43984 -0.42865 -0.41719 -0.40172 -0.39174 -0.38423 -0.36544 -0.35576 -0.34333 -0.33304 -0.33044 -0.31294 -0.29825 -0.29502 -0.27891 -0.27627 -0.26741 -0.26158 -0.23889 -0.21219 -0.05862 0.02403 0.07354 0.08098 0.09845 0.11092 0.11417 0.12340 0.13094 0.13457 0.15116 0.15541 0.16125 0.16354 0.17133 0.18055 0.18619 0.19239 0.19504 0.20324 0.21273 0.22478 0.22973 0.23457 0.24265 0.24620 0.26665 0.27639 0.29525 0.30178 0.31150 0.32638 0.33410 0.34826 0.35207 0.37969 0.38391 0.40031 0.43165 0.44746 0.46279 0.47009 0.48788 0.49771 0.50571 0.52059 0.52750 0.56937 0.61106 0.64959 0.66569 0.70873 0.71460 0.75547 0.79276 0.81124 0.84577 0.85510 0.87167 0.87951 0.90372 0.94456 0.96433 0.99704 1.01082 1.02463 1.04073 1.05679 1.07908 1.08823 1.11654 1.12424 1.13601 1.16492 1.18303 1.21991 1.24659 1.29963 1.31069 1.39551 1.45025 1.67176 1.73502 1.79518 22.39211 22.49546 22.50879 22.61091 22.61913 22.66113 22.67473 22.68686 41.49505 41.55030 41.57016 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 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 -0.453321 -0.300421 -0.219285 0.190852 -0.463651 -0.461228 -0.415249 -0.394067 -0.385143 0.200388 -0.499997 0.222067 0.224160 0.213696 0.223258 0.196892 0.246842 0.209410 0.200085 0.205347 0.186539 0.349457 0.234030 0.244346 0.244994 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.103864 -0.300421 -0.219285 0.190852 -0.017424 -0.024273 0.028484 0.015428 0.006743 0.200388 0.223372 0.00000 -5.05381761e-01 -2.69927866e-01 8.31453200e-01 1.06200502e+02 -1.66055570e+00 8.54669783e+01 -4.52708251e+00 2.29394873e+00 8.45128175e+01 -19.8958 -9.9035 -0.0010 -0.0007 0.0004 18.4875 33.3250 82.6185 95.0712 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 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 25.5009 82.5779 94.9593 127.4075 162.1068 210.0660 256.1017 280.6752 312.1313 329.0567 356.4070 387.0847 405.2233 441.5217 480.1662 541.6918 564.9542 717.8264 741.5206 783.0482 802.3754 847.5088 875.0751 908.5795 935.8827 944.9382 960.6303 1033.9383 1050.2158 1069.2663 1092.3211 1104.3868 1114.8161 1139.6013 1145.6831 1161.5202 1173.7727 1252.6936 1255.9416 1274.5818 1311.6692 1326.5355 1335.9130 1338.3983 1344.6454 1373.2811 1423.0381 1452.3753 1458.6383 1460.5976 1466.0486 1467.5702 1473.6761 1478.0631 1646.4838 2965.0734 2974.3571 2985.7077 2994.0526 3000.8184 3006.2001 3031.9235 3036.0951 3050.6270 3055.9854 3070.8813 3108.8215 3150.2947 3534.4109 5.6384 1.2543 2.3527 2.9708 3.3732 2.7028 2.8222 2.6964 3.1514 4.5108 1.9884 2.3886 1.5488 3.2016 2.5733 2.3869 3.3502 6.3389 5.4476 1.4789 2.4949 2.0725 2.2484 2.3124 1.3748 2.8712 4.0294 3.9335 1.8451 1.4447 1.6915 2.7178 1.2771 1.7545 1.5605 1.6251 1.7248 1.3046 1.3085 1.5012 1.3892 1.4007 1.5810 1.3824 1.4886 1.7057 1.1667 1.0501 1.0837 1.0893 1.0505 1.0852 1.0828 1.0946 10.1022 1.0635 1.0620 1.0609 1.0616 1.0636 1.0294 1.0955 1.1006 1.1035 1.1000 1.1020 1.1047 1.1049 1.0650 0.0022 0.0050 0.0125 0.0284 0.0522 0.0703 0.1091 0.1252 0.1809 0.2878 0.1488 0.2109 0.1498 0.3677 0.3496 0.4127 0.6300 1.9244 1.7648 0.5343 0.9464 0.8771 1.0144 1.1247 0.7095 1.5105 2.1908 2.4776 1.1990 0.9732 1.1891 1.9530 0.9351 1.3425 1.2068 1.2918 1.4001 1.2062 1.2161 1.4368 1.4082 1.4522 1.6624 1.4591 1.5857 1.8953 1.3920 1.3051 1.3585 1.3691 1.3303 1.3771 1.3855 1.4089 16.1355 5.5090 5.5355 5.5719 5.6072 5.6431 5.4813 5.9332 5.9771 6.0506 6.0526 6.1228 6.2905 6.4608 7.8389 3.0466 0.5845 0.4877 0.7648 2.4623 1.8264 4.6144 3.8908 10.8342 10.6780 0.8699 71.3273 94.3851 4.8643 3.0813 3.7700 12.2913 6.4325 9.8368 0.4491 5.8540 12.1967 23.4299 8.6145 4.0164 38.6605 13.7935 64.6334 8.5175 12.2395 98.3525 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