Gaussian 09 GINC-KIMIK2073 CBGUSER 000219592 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 264.14619999999985 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,7,8,11,12,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30OOO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s5s15s17;s6s16s18;s13;s14;s15;s16;s17;s18;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8210.inp" -scrdir="/scratch/" chk=000219592.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219592 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 11 12 13 13 14 14 15 15 16 16 17 17 18 18 11 27 12 28 9 10 19 29 20 30 9 11 13 10 12 14 10 15 16 17 21 18 22 19 23 20 24 19 25 20 26 1.3422 1.0454 1.3673 0.9923 1.2282 1.2017 1.3615 0.9947 1.363 0.9922 1.4469 1.4251 1.419 1.4815 1.4066 1.4091 1.5478 1.4092 1.4032 1.3786 1.0983 1.3872 1.0967 1.392 1.0851 1.4012 1.0812 1.4198 1.0874 1.4107 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 19 20 9 9 11 10 10 12 3 3 7 4 4 8 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 5 5 15 6 6 16 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 28 29 30 11 13 13 12 14 14 7 10 10 8 9 9 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 15 17 17 16 18 18 112.9077 112.7914 112.7196 112.8836 119.2908 122.569 118.1397 121.7593 119.7219 118.4987 123.0412 118.6258 118.3266 126.3087 121.3298 112.3581 122.7863 115.5919 121.6215 116.0489 121.5603 122.3561 121.415 118.9495 119.6346 121.0406 118.8346 120.1248 117.4442 119.3021 123.2535 116.8549 121.4377 121.7074 118.5922 122.2936 119.113 118.6201 121.8482 119.5317 122.4311 114.7819 122.7868 122.2455 115.1431 122.6101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 29 29 30 30 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 7 7 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 26 1 1 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 12 12 19 19 20 20 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 7 15 8 16 15 17 16 18 3 10 3 10 1 15 1 15 17 21 17 21 4 9 4 9 2 16 2 16 18 22 18 22 4 8 4 8 19 23 19 23 20 24 20 24 19 25 19 25 20 26 20 26 5 17 5 17 6 18 6 18 5 15 5 15 6 16 6 16 -0.362 179.8104 -177.0809 5.0165 -0.6066 179.5909 -0.5763 179.8352 -1.9027 179.0396 178.3666 -0.6911 0.5327 -179.6499 -179.7246 0.0927 179.7419 -0.6086 0.0082 179.6578 66.8011 -113.8674 -111.5454 67.7861 5.1643 -176.9513 -176.4697 1.4147 177.0049 -3.0306 -1.3953 178.5692 99.3442 -80.0252 -81.5557 99.0749 179.8309 -0.3197 0.0011 179.8506 177.4234 -2.571 -0.3459 179.6597 -0.1951 -179.8007 -179.8423 0.5521 0.3309 -179.5887 -179.6331 0.4472 -179.9867 -0.2 0.1703 179.957 179.6575 -0.7848 -0.3481 179.2096 -179.8993 0.299 -0.2808 179.9174 -179.6152 0.7981 0.3064 -179.2804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8578 LenP2D= 28239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.34D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00676 0.01538 0.01569 0.01686 0.01752 0.01905 0.01986 0.01991 0.02025 0.02032 0.02045 0.02059 0.02083 0.02087 0.02092 0.02095 0.02111 0.02129 0.02155 0.02171 0.02196 0.02201 0.02236 0.03223 0.04347 0.09742 0.15082 0.15530 0.15964 0.15980 0.16002 0.16003 0.16009 0.16031 0.16121 0.20269 0.21256 0.22320 0.22592 0.22730 0.23557 0.23821 0.24416 0.24819 0.24950 0.25038 0.25050 0.26580 0.26717 0.27284 0.30980 0.33152 0.34001 0.34188 0.34896 0.35068 0.35192 0.35535 0.35735 0.38141 0.40092 0.40843 0.41621 0.42137 0.42566 0.43852 0.44399 0.44824 0.45172 0.46433 0.47317 0.47692 0.48607 0.49048 0.49314 0.49497 0.50304 0.51923 0.52422 0.63282 0.73329 0.97649 1.02551 RFO step: Lambda=-4.94463985D-07. 1 2 3 0.00229164 0.00000219 0.00000000 0.00000096 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.59336 1.96270 2.63038 1.87420 2.45769 2.39808 2.63696 1.87115 2.63872 1.87035 2.75001 2.74016 2.70728 2.79597 2.71165 2.70142 2.92035 2.66974 2.67469 2.63497 2.06491 2.64400 2.06412 2.66154 2.07027 2.66993 2.07764 2.69503 2.06464 2.67620 2.06433 1.86702 1.93484 1.94427 1.95231 2.06614 2.15578 2.06091 2.13853 2.10249 2.04170 2.11674 2.05206 2.11173 2.18737 2.03175 2.06347 2.11823 2.06194 2.10301 2.07332 2.10072 2.10910 2.12064 2.07424 2.08813 2.14338 2.07018 2.06959 2.08131 2.06696 2.13491 2.09354 2.08963 2.10002 2.07881 2.12882 2.07552 2.07363 2.12793 2.08159 2.13713 2.02439 2.12167 2.14167 2.03656 2.10495 0.00509 -3.13330 -3.10597 0.02518 -0.00804 3.13298 -0.00304 3.13712 0.00743 3.06886 3.12006 -0.10169 -0.02918 3.10913 3.13977 -0.00510 -3.10578 0.05633 0.00694 -3.11413 -0.14004 2.96311 2.96760 -0.21243 -0.04909 3.10300 3.12534 -0.00575 -3.09641 0.05377 0.01307 -3.11995 2.20813 -0.89844 -0.85618 2.32043 3.14043 -0.00306 0.00201 -3.14148 -3.13339 0.00788 -0.00246 3.13881 -0.00556 -3.13727 3.11535 -0.01636 -0.01172 3.13934 3.12129 -0.01083 3.14047 -0.00053 0.00084 -3.14015 -3.13900 0.00408 0.00292 -3.13719 -3.13876 0.00227 -0.00675 3.13428 -3.13737 0.00282 -0.00500 3.13520 -0.00010 0.00027 -0.00002 0.00005 0.00007 0.00003 -0.00006 0.00001 -0.00004 0.00001 0.00002 0.00015 0.00004 0.00017 0.00005 0.00006 0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00000 -0.00006 -0.00004 0.00001 -0.00007 0.00002 0.00004 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00005 -0.00001 -0.00005 -0.00005 0.00011 -0.00006 0.00002 0.00002 -0.00004 -0.00003 -0.00008 0.00011 0.00004 -0.00003 -0.00001 0.00009 -0.00010 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00007 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00012 -0.00002 0.00002 0.00001 0.00007 -0.00002 0.00000 -0.00006 0.00000 0.00006 0.00002 -0.00002 -0.00010 -0.00002 0.00005 -0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00004 -0.00004 -0.00003 0.00001 -0.00004 0.00002 0.00003 0.00001 0.00005 0.00000 -0.00018 0.00001 0.00001 0.00006 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00015 -0.00001 -0.00020 0.00008 -0.00013 0.00006 -0.00003 0.00003 0.00000 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00006 -0.00009 0.00002 -0.00006 0.00004 0.00009 -0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00004 0.00004 0.00002 -0.00007 0.00021 0.00028 -0.00092 -0.00092 0.00005 0.00006 -0.00017 -0.00013 0.00052 -0.00029 0.00046 -0.00035 0.00008 0.00001 0.00014 0.00007 0.00002 0.00001 -0.00004 -0.00004 -0.00011 0.00019 -0.00067 -0.00037 -0.00047 -0.00047 0.00007 0.00007 0.00052 0.00055 -0.00001 0.00002 -0.00310 -0.00338 -0.00232 -0.00260 -0.00013 -0.00008 -0.00006 -0.00001 -0.00009 -0.00010 -0.00009 -0.00010 0.00000 0.00002 0.00001 0.00003 -0.00003 -0.00013 -0.00006 -0.00016 0.00003 0.00002 -0.00002 -0.00003 0.00010 0.00005 0.00010 0.00005 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00007 0.00011 -0.00022 0.00056 -0.00010 0.00007 0.00001 -0.00006 -0.00016 0.00002 -0.00010 0.00001 0.00000 0.00025 0.00009 0.00039 0.00015 0.00001 -0.00006 0.00008 0.00002 -0.00007 -0.00005 -0.00001 -0.00005 -0.00009 0.00001 -0.00010 0.00002 0.00007 -0.00001 0.00002 0.00000 0.00002 -0.00010 0.00014 0.00003 -0.00003 0.00017 -0.00014 0.00006 0.00009 -0.00012 -0.00007 0.00011 -0.00001 -0.00001 -0.00005 0.00009 0.00003 -0.00007 0.00004 0.00041 -0.00038 -0.00002 0.00003 0.00005 -0.00008 0.00009 -0.00004 -0.00005 0.00002 -0.00014 0.00012 0.00010 -0.00007 -0.00003 0.00010 -0.00005 -0.00005 0.00001 -0.00006 0.00005 0.00010 -0.00005 -0.00005 0.00000 0.00007 -0.00006 0.00011 0.00003 0.00094 0.00189 0.00003 0.00008 -0.00089 -0.00069 -0.00027 0.00010 0.00010 0.00047 0.00024 0.00033 -0.00011 -0.00003 -0.00043 -0.00026 -0.00006 0.00011 -0.00070 0.00040 0.00035 0.00145 0.00135 0.00040 0.00032 -0.00063 -0.00094 -0.00050 0.00006 0.00051 0.00074 -0.00026 0.00040 -0.00061 0.00019 0.00012 0.00011 0.00004 -0.00026 -0.00031 0.00071 0.00066 0.00007 0.00001 -0.00011 -0.00016 0.00041 0.00012 -0.00003 -0.00032 -0.00006 -0.00011 0.00002 -0.00003 -0.00001 -0.00021 0.00004 -0.00016 -0.00003 0.00002 0.00002 0.00007 -0.00053 -0.00034 -0.00025 -0.00005 -0.00028 0.00069 -0.00012 0.00009 0.00002 0.00000 -0.00018 0.00002 -0.00016 0.00001 0.00006 0.00027 0.00007 0.00030 0.00013 0.00006 -0.00006 0.00011 0.00006 -0.00008 -0.00005 -0.00005 -0.00009 -0.00012 0.00002 -0.00015 0.00004 0.00010 0.00000 0.00007 0.00000 -0.00016 -0.00010 0.00015 0.00009 -0.00003 0.00020 -0.00017 0.00009 0.00007 -0.00014 0.00008 0.00010 -0.00021 0.00007 -0.00018 0.00015 0.00000 -0.00004 0.00004 0.00046 -0.00039 -0.00006 0.00005 0.00005 -0.00011 0.00013 0.00002 -0.00015 0.00004 -0.00020 0.00016 0.00019 -0.00015 -0.00004 0.00012 -0.00006 -0.00006 0.00002 -0.00007 0.00005 0.00013 -0.00005 -0.00009 0.00004 0.00009 -0.00013 0.00032 0.00031 0.00002 0.00096 0.00008 0.00014 -0.00106 -0.00082 0.00025 -0.00020 0.00056 0.00011 0.00033 0.00034 0.00003 0.00004 -0.00041 -0.00025 -0.00010 0.00007 -0.00081 0.00059 -0.00032 0.00109 0.00088 -0.00007 0.00039 -0.00055 -0.00042 0.00005 0.00006 0.00053 -0.00236 -0.00364 -0.00192 -0.00321 0.00006 0.00004 0.00005 0.00003 -0.00035 -0.00041 0.00062 0.00056 0.00007 0.00003 -0.00010 -0.00013 0.00038 -0.00001 -0.00009 -0.00048 -0.00002 -0.00009 0.00000 -0.00006 0.00009 -0.00016 0.00014 -0.00011 -0.00003 0.00003 0.00000 0.00006 -0.00056 -0.00032 -0.00018 0.00006 2.59308 1.96338 2.63026 1.87429 2.45770 2.39809 2.63678 1.87117 2.63856 1.87036 2.75007 2.74043 2.70735 2.79627 2.71177 2.70148 2.92029 2.66985 2.67475 2.63489 2.06486 2.64395 2.06404 2.66141 2.07029 2.66978 2.07768 2.69513 2.06464 2.67627 2.06433 1.86686 1.93475 1.94442 1.95240 2.06611 2.15599 2.06075 2.13861 2.10255 2.04156 2.11681 2.05216 2.11152 2.18744 2.03157 2.06362 2.11823 2.06190 2.10305 2.07377 2.10033 2.10904 2.12069 2.07429 2.08802 2.14351 2.07020 2.06944 2.08136 2.06675 2.13507 2.09373 2.08948 2.09998 2.07893 2.12876 2.07546 2.07365 2.12786 2.08164 2.13727 2.02434 2.12158 2.14172 2.03665 2.10482 0.00541 -3.13299 -3.10595 0.02614 -0.00797 3.13312 -0.00410 3.13631 0.00768 3.06866 3.12063 -0.10158 -0.02885 3.10947 3.13980 -0.00506 -3.10619 0.05609 0.00684 -3.11406 -0.14085 2.96370 2.96728 -0.21135 -0.04821 3.10293 3.12573 -0.00631 -3.09682 0.05382 0.01312 -3.11942 2.20577 -0.90209 -0.85810 2.31723 3.14049 -0.00302 0.00206 -3.14145 -3.13374 0.00748 -0.00185 3.13937 -0.00549 -3.13723 3.11525 -0.01649 -0.01134 3.13933 3.12120 -0.01131 3.14044 -0.00061 0.00084 -3.14021 -3.13891 0.00391 0.00306 -3.13730 -3.13880 0.00229 -0.00675 3.13434 -3.13794 0.00250 -0.00518 3.13525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000043 0.008780 0.002292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.215922e-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 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 8 9 11 12 13 13 14 14 15 15 16 16 17 17 18 18 11 27 12 28 9 10 19 29 20 30 9 11 13 10 12 14 10 15 16 17 21 18 22 19 23 20 24 19 25 20 26 1.3723 1.0386 1.3919 0.9918 1.3006 1.269 1.3954 0.9902 1.3964 0.9897 1.4552 1.45 1.4326 1.4796 1.4349 1.4295 1.5454 1.4128 1.4154 1.3944 1.0927 1.3991 1.0923 1.4084 1.0955 1.4129 1.0994 1.4261 1.0926 1.4162 1.0924 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 19 20 9 9 11 10 10 12 3 3 7 4 4 8 1 1 7 2 2 8 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 5 5 15 6 6 16 1 2 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 28 29 30 11 13 13 12 14 14 7 10 10 8 9 9 7 15 15 8 16 16 17 21 21 18 22 22 19 23 23 20 24 24 19 25 25 20 26 26 15 17 17 16 18 18 106.9726 110.8584 111.3985 111.8592 118.381 123.5174 118.0817 122.5287 120.4637 116.9807 121.2801 117.5745 120.9932 125.3271 116.4109 118.228 121.3657 118.1404 120.4936 118.7922 120.3623 120.8427 121.5035 118.845 119.6411 122.8067 118.6128 118.5788 119.2505 118.4278 122.3216 119.9509 119.7268 120.3223 119.107 121.9722 118.9185 118.8101 121.9216 119.2661 122.4487 115.9887 121.5626 122.7088 116.6864 120.6047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 27 27 28 28 29 29 30 30 11 11 13 13 9 9 13 13 9 9 11 11 12 12 14 14 10 10 14 14 10 10 12 12 3 3 7 7 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 11 11 23 23 12 12 24 24 13 13 25 25 14 14 26 1 1 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 12 12 19 19 20 20 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 7 15 8 16 15 17 16 18 3 10 3 10 1 15 1 15 17 21 17 21 4 9 4 9 2 16 2 16 18 22 18 22 4 8 4 8 19 23 19 23 20 24 20 24 19 25 19 25 20 26 20 26 5 17 5 17 6 18 6 18 5 15 5 15 6 16 6 0.2916 -179.5248 -177.9588 1.4426 -0.4609 179.5067 -0.1741 179.744 0.4254 175.8325 178.7665 -5.8264 -1.6719 178.1402 179.8957 -0.2922 -177.9481 3.2277 0.3977 -178.4265 -8.0239 169.7737 170.0309 -12.1715 -2.8127 177.7889 179.0687 -0.3297 -177.4111 3.0805 0.7487 -178.7597 126.5168 -51.4771 -49.0553 132.9509 179.9332 -0.1753 0.1151 -179.9933 -179.53 0.4517 -0.1411 179.8407 -0.3187 -179.7522 178.4964 -0.9372 -0.6715 179.8711 178.837 -0.6203 179.9355 -0.0303 0.0484 -179.9174 -179.8513 0.2337 0.167 -179.7479 -179.8379 0.13 -0.3869 179.581 -179.7583 0.1616 -0.2863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,7,8,11,12,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30OOO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s5s15s17;s6s16s18;s13;s14;s15;s16;s17;s18;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206322 0.000000 2.595307 4.853985 0.000000 5.125308 3.123978 3.193483 0.000000 4.740267 6.461517 6.352439 6.877967 0.000000 8.461870 4.831989 6.682231 6.396710 10.152453 0.000000 2.429894 3.919215 2.353654 3.235172 4.156618 7.137856 0.000000 5.172674 2.353156 3.133134 2.397350 7.159151 4.150346 3.446446 0.000000 2.862986 3.791139 1.228195 2.402868 5.603438 6.406878 1.446860 2.516964 0.000000 4.408682 2.789308 2.392810 1.201662 6.488639 5.630071 2.571811 1.481532 1.547778 0.000000 1.342249 5.257825 2.822094 4.544938 3.666107 8.128363 1.425149 4.691471 2.478322 3.882450 0.000000 6.085185 1.367307 4.386340 3.171894 7.195754 3.662399 4.093767 1.406636 3.572786 2.523366 5.380366 0.000000 3.690825 3.252528 3.639800 3.368547 3.606958 7.233125 1.418997 3.699268 2.513439 2.949890 2.439695 3.880407 0.000000 5.465873 3.641180 3.235224 3.415737 8.139156 3.613249 4.288225 1.409067 3.144639 2.500082 5.305214 2.419817 4.847301 0.000000 2.328402 5.929459 4.230660 5.617993 2.413275 9.068881 2.474412 5.809988 3.782600 5.046119 1.409170 6.271050 2.833683 6.534183 0.000000 7.115865 2.418050 5.431995 4.490741 8.195541 2.420617 5.308528 2.461778 4.778439 3.821320 6.490008 1.403221 5.113765 2.830585 7.340530 0.000000 4.151855 4.202838 4.792288 4.674429 2.343112 8.240134 2.439999 5.001188 3.774388 4.327876 2.810870 4.997880 1.378648 6.132477 2.468594 6.115397 0.000000 6.564940 4.160882 4.511735 4.647127 9.035716 2.341312 5.442338 2.434288 4.437887 3.780992 6.407806 2.796109 5.876375 1.387235 7.553818 2.466555 7.073503 0.000000 3.591912 5.461909 5.001752 5.634031 1.361492 9.091118 2.798003 5.901887 4.244334 5.185833 2.394031 6.078364 2.406280 6.851593 1.391963 7.148476 1.419838 7.812618 0.000000 7.297134 3.660979 5.445729 5.056166 9.045648 1.363041 5.854012 2.789698 5.092539 4.270281 6.914049 2.389326 5.966518 2.406054 7.899303 1.401225 7.046892 1.410657 7.927570 0.000000 4.593329 2.313660 3.966439 2.796529 4.487189 6.705001 2.174521 3.191684 2.741698 2.549947 3.434708 3.152037 1.098297 4.507701 3.931965 4.435249 2.145771 5.481792 3.407657 5.428168 0.000000 5.094366 4.512808 2.701998 3.551467 8.360111 4.496635 4.329304 2.163079 3.011889 2.692969 5.180853 3.410803 5.157663 1.096735 6.513189 3.927202 6.463243 2.157409 7.027316 3.407669 4.973159 0.000000 2.533846 6.985622 4.873997 6.590397 2.727837 9.889291 3.447750 6.750036 4.636418 6.000758 2.158658 7.265718 3.918553 7.355973 1.085067 8.286627 3.465382 8.351133 2.184340 8.761687 5.016798 7.245927 0.000000 7.922628 2.694113 6.403400 5.260520 8.468824 2.706767 6.011908 3.442813 5.657514 4.694330 7.188011 2.172667 5.602916 3.911726 7.896764 1.081157 6.445119 3.448905 7.542987 2.173657 4.864388 5.008325 8.855561 0.000000 5.237691 4.292948 5.765505 5.191039 2.535792 8.571919 3.438569 5.553205 4.674454 4.974238 3.897544 5.303439 2.164505 6.781047 3.435108 6.350053 1.087432 7.634762 2.168143 7.428164 2.502955 7.228349 4.345089 6.510540 0.000000 7.069675 5.249159 5.027263 5.524374 9.882627 2.542543 6.249304 3.430926 5.180079 4.666779 7.088342 3.884211 6.818355 2.168589 8.271900 3.439221 8.009694 1.088487 8.650115 2.165283 6.498082 2.512159 8.990731 4.332058 8.623204 0.000000 1.045386 6.013070 1.738149 4.640593 5.624795 7.932167 2.531847 4.629907 2.385179 3.892352 1.996703 5.710958 3.937069 4.749381 3.248023 6.720251 4.689575 5.888643 4.387361 6.764376 4.659378 4.237413 3.570751 7.616096 5.768029 6.324786 0.000000 7.054255 0.992268 5.818503 4.042606 6.825422 4.868679 4.764475 3.218243 4.754816 3.777960 6.047962 1.976173 3.937442 4.390627 6.581826 2.503618 4.667479 4.670302 5.967025 3.887665 3.003952 5.343842 7.631097 2.353976 4.550724 5.740313 6.920621 0.000000 4.757215 7.321742 6.700279 7.576677 0.994657 10.796619 4.675723 7.829962 6.100555 7.141059 3.898324 7.963449 4.369570 8.711013 2.505419 8.945383 3.216859 9.614766 1.972070 9.707400 5.329117 8.846274 2.395136 9.262492 3.522495 10.400509 5.731600 7.723459 0.000000 9.045709 4.873777 7.372943 6.840045 10.299174 0.992156 7.568343 4.666295 6.968540 6.132670 8.593932 3.895959 7.488807 4.371602 9.432879 2.511165 8.401640 3.211676 9.319705 1.973324 6.897276 5.333537 10.281402 2.373033 8.614206 3.526408 8.593081 4.707129 10.985905 0.000000 0.6208143 0.1908141 0.1739308 -18.77318 -10.00066 -9.99388 -9.99262 -9.98871 -9.98663 -9.98559 -9.92623 -9.92276 -9.91947 -9.91782 -9.91743 -9.91079 -9.90967 -9.90617 -1.01165 -1.00671 -1.00414 -1.00271 -0.99448 -0.97449 -0.80068 -0.79216 -0.72020 -0.70750 -0.69969 -0.69065 -0.62856 -0.61072 -0.60221 -0.57667 -0.56421 -0.52886 -0.52188 -0.51222 -0.50470 -0.48131 -0.45468 -0.44846 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107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13223 0.85951 0.94273 0.88983 1.21642 1.21118 1.04871 0.41711 0.43697 0.25559 1.13223 0.85950 0.94231 0.89765 1.21254 1.24577 1.02219 0.44754 0.44836 0.23198 1.13239 0.85931 0.96053 0.87296 1.25712 1.08921 1.07312 0.44943 0.38017 0.20753 1.13249 0.85913 0.98077 0.85080 1.32564 1.04829 1.01899 0.39284 0.22952 0.26697 1.13226 0.85947 0.94790 0.88828 1.04633 1.23027 1.19652 0.25092 0.44863 0.41197 1.13226 0.85947 0.94739 0.88765 1.13382 1.16500 1.17626 0.35275 0.37341 0.38598 1.17417 0.81390 0.74147 0.44209 0.88428 0.87498 0.91571 -0.01297 0.17647 -0.16465 1.17419 0.81390 0.74794 0.39458 0.87982 0.87571 0.91088 0.04856 0.04468 -0.09966 1.17451 0.81363 0.79128 0.33922 0.89990 0.75672 0.85944 0.05459 0.13277 0.06158 1.17450 0.81364 0.78928 0.40813 0.92335 0.82378 0.76304 0.12304 0.09870 0.14617 1.17445 0.81380 0.77924 0.30856 0.93093 0.81290 0.79399 0.03401 0.13516 0.02763 1.17441 0.81381 0.77567 0.31818 0.86436 0.88931 0.79372 0.04558 0.06914 0.01506 1.17438 0.81390 0.75617 0.57224 0.92534 0.78269 0.90892 0.11968 0.15266 0.05830 1.17439 0.81399 0.75571 0.53800 0.86627 0.83652 0.91356 0.07511 0.20315 0.10207 1.17420 0.81410 0.73707 0.55690 0.91374 0.86758 0.90384 0.23523 0.25603 0.11532 1.17417 0.81413 0.73304 0.53947 0.89383 0.89048 0.90886 0.21301 0.26310 0.18030 1.17427 0.81410 0.74450 0.54343 0.88107 0.84655 0.93167 0.08948 0.21898 0.18818 1.17428 0.81411 0.74539 0.54222 0.88904 0.84844 0.91751 0.14491 0.16012 0.16688 1.17447 0.81395 0.78468 0.28628 0.83730 0.77805 0.91990 -0.01545 0.13257 -0.07327 1.17445 0.81397 0.78195 0.28947 0.77996 0.81485 0.94732 0.05300 0.06525 -0.07231 0.50891 0.20631 0.51114 0.21718 0.51134 0.22696 0.51726 0.24982 0.51301 0.22764 0.51151 0.22414 0.42911 0.17049 0.47864 0.15411 0.47889 0.15623 0.48174 0.15923 -1.4951 5.3657 2.5734 6.1358 -88.5329 -117.2116 -112.5151 -5.1556 -9.7998 9.0479 17.5536 -11.1251 -6.4286 -5.1556 -9.7998 9.0479 65.6731 3.2745 33.4123 -12.2450 86.6845 51.6337 -41.6881 -4.4759 5.4326 -36.1489 -4855.9403 -968.0008 -1165.0604 63.0365 -512.8873 -68.3543 -118.8857 -333.1272 -107.7329 -919.6396 -1275.2692 -394.6735 55.9005 -154.9326 -32.2233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,7,8,11,12,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30OOO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s5s15s17;s6s16s18;s13;s14;s15;s16;s17;s18;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.262439 0.000000 2.520612 5.031558 0.000000 5.059655 2.718439 3.396232 0.000000 4.846234 9.148981 6.439372 6.618948 0.000000 8.737547 4.900270 6.541351 6.570439 11.481883 0.000000 2.461189 5.446405 2.403030 3.027329 4.230401 7.734784 0.000000 5.299663 2.433216 3.043525 2.443544 7.807939 4.251590 3.799871 0.000000 2.858344 4.428113 1.300552 2.396503 5.684943 6.570050 1.455244 2.596203 0.000000 4.400923 2.901705 2.437289 1.269012 6.636025 5.729472 2.611903 1.479565 1.545384 0.000000 1.372347 6.810061 2.824559 4.394331 3.730537 8.725020 1.450030 5.010159 2.495268 3.924128 0.000000 6.695206 1.391940 4.372994 2.994156 8.972537 3.745182 5.085404 1.434941 3.931009 2.555666 6.369489 0.000000 3.740494 5.484690 3.721880 3.037580 3.672841 8.177291 1.432631 4.255525 2.544132 3.047576 2.471996 5.331867 0.000000 5.137069 3.715189 3.016490 3.706172 8.028932 3.674730 4.112127 1.429529 2.950923 2.525337 5.060670 2.442112 4.778538 0.000000 2.389153 7.915219 4.236820 5.390696 2.457606 9.916426 2.485465 6.228172 3.795881 5.096393 1.412766 7.550573 2.841699 6.293417 0.000000 7.688152 2.435667 5.331909 4.402392 10.115111 2.465388 6.254352 2.478886 5.069750 3.847270 7.466595 1.415384 6.541005 2.809771 8.663233 0.000000 4.217329 6.792807 4.869235 4.342321 2.392732 9.422030 2.466659 5.623194 3.815563 4.441840 2.845284 6.682260 1.394369 6.053757 2.473925 7.863033 0.000000 6.363030 4.232413 4.282708 4.913595 9.270861 2.394072 5.479889 2.483650 4.345736 3.825706 6.371749 2.840519 6.086258 1.399147 7.575855 2.457460 7.322061 0.000000 3.674397 7.895597 5.061181 5.355901 1.395417 10.216927 2.836845 6.469416 4.290793 5.288778 2.433944 7.671031 2.431629 6.701755 1.408424 8.823642 1.426149 7.978871 0.000000 7.542360 3.722700 5.291285 5.185477 10.243251 1.396352 6.413211 2.856452 5.230863 4.335112 7.462998 2.448731 6.855841 2.423415 8.669558 1.412867 8.136640 1.416183 8.953601 0.000000 4.632314 4.671466 4.068730 2.416772 4.546237 7.695196 2.181033 3.805078 2.775877 2.674337 3.461639 4.663904 1.092704 4.555992 3.934211 5.893453 2.155304 5.799222 3.424859 6.370252 0.000000 4.236498 4.600341 2.415129 3.984072 7.363054 4.539922 3.552046 2.175355 2.529466 2.721848 4.268766 3.432989 4.412895 1.092287 5.495279 3.901928 5.594214 2.147754 6.043986 3.409020 4.441648 0.000000 2.593305 8.908991 4.866832 6.397364 2.754409 10.702420 3.467912 7.136344 4.655228 6.050068 2.160953 8.495837 3.937083 7.086703 1.095539 9.571326 3.477788 8.328155 2.198599 9.493222 5.029541 6.204116 0.000000 8.729666 2.675507 6.346859 5.089406 11.021612 2.731836 7.219539 3.471534 6.054383 4.733299 8.476729 2.180673 7.410923 3.909199 9.656268 1.099438 8.719031 3.454026 9.751140 2.184817 6.673449 5.001321 10.588904 0.000000 5.308862 7.136380 5.853467 4.828792 2.583192 9.932927 3.467246 6.234114 4.719509 5.101840 3.937198 7.146954 2.179747 6.753798 3.448939 8.313699 1.092563 7.964477 2.175898 8.670570 2.513453 6.399527 4.365217 9.092190 0.000000 6.587422 5.324631 4.743672 5.865131 9.630279 2.594124 6.013249 3.478655 4.967219 4.707865 6.722330 3.932742 6.700117 2.183410 7.885323 3.439617 7.851887 1.092398 8.376127 2.170597 6.534292 2.499501 8.541041 4.345806 8.531424 0.000000 1.038614 6.521433 1.576696 4.540070 5.656128 7.896230 2.442571 4.525005 2.266562 3.754024 1.947872 5.900107 3.863981 4.345193 3.240047 6.851657 4.643876 5.557019 4.381678 6.703451 4.572988 3.496267 3.600765 7.887782 5.724245 5.822138 0.000000 8.236152 0.991784 5.958366 3.672745 10.082447 4.858987 6.434030 3.271824 5.408118 3.887267 7.800253 1.975908 6.428313 4.417128 8.900540 2.478204 7.710742 4.680680 8.849946 3.883764 5.569060 5.385647 9.898417 2.283566 7.992722 5.751957 7.472635 0.000000 4.832013 9.877868 6.738727 7.313186 0.990171 12.040017 4.718090 8.408599 6.146984 7.247210 3.927428 9.640071 4.409006 8.531113 2.526486 10.765687 3.244835 9.766818 1.983900 10.817622 5.363961 7.776287 2.401130 11.709752 3.559631 10.053359 5.749464 10.831360 0.000000 9.515217 4.897546 7.238531 6.904634 12.142248 0.989744 8.380779 4.738580 7.201213 6.205100 9.450921 3.947256 8.739732 4.408108 10.643863 2.542735 10.001338 3.245561 10.879563 1.989605 8.162673 5.356619 11.471145 2.383823 10.452136 3.569820 8.658893 4.656214 12.744350 0.000000 0.7639759 0.1535538 0.1434292 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8332 LenP2D= 27231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -989.233428032634 -989.353650147848 -0.120222115214 -989.479363307273 -0.125713159425 -988.738394440796 0.740968866477 -989.524731928838 -0.786337488042 -989.591363671730 -0.066631742892 -989.594197360946 -0.002833689216 -989.594479294374 -0.000281933429 -989.594507062997 -0.000027768623 -989.594513138354 -0.000006075356 -989.594406242678 0.000106895675 -989.594406342841 -0.000000100163 -989.594406486140 -0.000000143299 -989.594406592786 -0.000000106646 -989.594406602567 -0.000000009782 -989.594406603397 -0.000000000829 -989.594406603444 -0.000000000047 -989.594406603409 0.000000000035 -989.594406603 18 9.862053416241e+02 -5.270370380414e+03 1.817785948940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.88230187e-01 2.11101597e+00 1.01245674e+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 25 26 27 28 29 30 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.007598659 -0.018104215 -0.041940894 0.010681384 0.001965023 0.029997144 0.002915345 -0.024582451 -0.083029514 -0.000986653 -0.064865184 0.052259973 0.025276725 0.016267115 0.011053089 -0.026407058 0.019922603 -0.003071924 -0.000221462 -0.000249109 0.005192805 -0.008758563 -0.000249302 -0.003241056 -0.004186346 0.018027070 0.069345862 0.010896196 0.058986923 -0.045658340 0.005188609 0.005353871 0.007006757 -0.005538744 -0.000687067 -0.006490471 -0.013812034 -0.006491253 0.005188968 0.009178750 -0.007062180 -0.007349840 -0.008420696 -0.004202226 0.000113449 0.005569494 -0.007953693 -0.008315153 0.003038004 0.002570583 0.002826626 -0.004486823 0.002840044 -0.002072374 -0.008038475 -0.002834124 0.002551692 0.005264490 -0.006213472 -0.003896938 0.002365240 0.000747306 -0.001050684 -0.000593993 0.000726177 0.000995073 0.005017515 0.001294824 -0.003707557 -0.003699184 0.007032317 0.007968874 0.000634928 0.001272940 0.002996117 -0.002133858 0.000691981 -0.001617533 0.009817740 0.010933985 0.016627473 0.002112968 -0.002477767 -0.002605320 -0.003835668 -0.001039225 0.002627139 0.000760829 -0.001621495 -0.002703442 0.083029514 0.019008623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -989.619484760249 -989.620030071865 -0.000545311616 -989.620001008633 0.000029063232 -989.620034060215 -0.000033051582 -989.620121420687 -0.000087360472 -989.620118448720 0.000002971967 -989.620122105709 -0.000003656989 -989.620122057849 0.000000047859 -989.620122177001 -0.000000119152 -989.620122181335 -0.000000004334 -989.620122181638 -0.000000000303 -989.620122181729 -0.000000000091 -989.620122181712 0.000000000017 -989.620122182 13 9.851319424129e+02 -5.180390308466e+03 1.773517001361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821898 -18.815063 -18.814495 -18.782775 -18.774896 -18.759991 -10.002557 -10.001136 -10.000338 -9.997228 -9.993539 -9.989446 -9.935637 -9.933996 -9.931722 -9.929330 -9.926131 -9.919995 -9.917832 -9.914038 -1.001594 -0.998381 -0.993844 -0.983873 -0.958652 -0.943897 -0.800186 -0.790029 -0.716831 -0.708439 -0.700970 -0.690436 -0.628556 -0.607396 -0.600554 -0.572688 -0.559924 -0.525368 -0.521602 -0.513609 -0.505999 -0.476399 -0.452854 -0.444096 -0.430865 -0.417949 -0.408334 -0.406227 -0.396216 -0.390774 -0.388718 -0.375148 -0.365789 -0.362177 -0.358378 -0.356382 -0.352091 -0.340068 -0.337706 -0.325480 -0.321963 -0.317347 -0.306184 -0.289542 -0.284284 -0.246214 -0.235947 -0.224614 -0.216323 -0.209513 -0.193823 -0.117929 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1.069663 1.079742 1.123764 1.132925 1.171186 1.191892 1.222293 1.258228 1.277139 1.300045 1.413965 1.435787 1.656056 1.677821 1.695959 1.716397 1.728902 1.767058 22.216493 22.374133 22.488746 22.498586 22.554382 22.560721 22.566230 22.580671 22.661017 22.679315 22.687068 22.699374 22.752300 22.761770 41.481230 41.492916 41.505618 41.535802 41.545212 41.562833 29.116646 29.116188 29.116627 29.115764 29.116983 29.116560 15.956260 15.957132 15.954384 15.954411 15.957315 15.955990 15.953157 15.953145 15.954321 15.952745 15.954435 15.953993 15.952931 15.954179 2.576842 2.580942 2.587099 2.441217 2.609693 2.743387 1.616081 1.617798 1.778202 1.750918 1.748908 1.736015 1.889897 1.659570 1.695540 1.678607 1.741591 1.461175 1.758242 1.825881 1.679668 1.309283 1.765733 1.517221 1.643401 1.432998 2.022031 1.335235 1.355320 1.588820 1.339314 1.588547 1.616666 1.919616 1.815911 1.957476 1.985514 1.802518 1.800701 2.151599 2.089558 2.160490 2.032365 1.681756 1.617098 2.436970 1.648503 1.740084 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2.857772 2.838262 2.819419 2.829166 2.931270 2.919950 2.907653 3.085201 2.865638 2.714616 2.914802 2.765017 2.779047 2.863742 2.871573 5.186875 5.045819 5.055682 5.199521 5.168560 5.160920 57.413367 57.406863 57.410907 57.406128 57.404994 57.405386 57.404489 57.400422 57.395574 57.397179 57.399199 57.394882 57.380795 57.382198 105.846619 105.846277 105.845075 105.842605 105.846136 105.841895 9.851319424129D+02 PT6123.800S 2017-11-27T21:57:32.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.410279 -0.440057 -0.281777 -0.105436 -0.412557 -0.414004 0.154551 0.209384 0.116367 -0.063638 0.189342 0.240740 -0.264277 -0.278768 -0.573998 -0.610398 -0.432222 -0.402904 0.361506 0.352100 0.284778 0.271680 0.261698 0.232913 0.259349 0.264349 0.400401 0.367250 0.364878 0.359029 0.00000 -18.75999 -10.00256 -10.00114 -10.00034 -9.99723 -9.99354 -9.98945 -9.93564 -9.93400 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13230 0.85942 0.94801 0.89891 1.18451 1.17532 1.09585 0.34799 0.41842 0.33806 1.13234 0.85935 0.95592 0.89786 1.13082 1.25131 1.06356 0.31746 0.47110 0.29556 1.13250 0.85921 0.96213 0.90702 1.30063 1.03701 1.03854 0.46316 0.36279 0.25740 1.13257 0.85908 0.97976 0.87935 1.32749 0.97038 1.05435 0.42192 0.33346 0.22475 1.13231 0.85942 0.95066 0.89757 0.99848 1.25993 1.19525 0.22652 0.48684 0.40899 1.13231 0.85943 0.95064 0.89679 0.98983 1.26860 1.19558 0.21111 0.49277 0.41665 1.17422 0.81394 0.74124 0.46667 0.88231 0.86613 0.89850 -0.08362 0.16049 -0.10191 1.17427 0.81390 0.74453 0.46715 0.88221 0.85288 0.89767 -0.10518 0.17198 -0.14745 1.17461 0.81361 0.78470 0.42190 0.93436 0.72747 0.80686 0.03550 0.15623 0.08162 1.17458 0.81367 0.78566 0.40062 0.91063 0.72049 0.84853 0.08016 0.16955 0.06796 1.17449 0.81384 0.77580 0.34438 0.94667 0.77548 0.79171 0.00570 0.13649 0.05920 1.17448 0.81382 0.77496 0.36056 0.95633 0.78547 0.77290 -0.00062 0.14694 0.02425 1.17441 0.81395 0.75725 0.57207 0.94087 0.77232 0.88583 0.09941 0.15217 0.12120 1.17442 0.81393 0.75821 0.56635 0.94778 0.76348 0.88646 0.11316 0.15227 0.06932 1.17423 0.81412 0.73703 0.56293 0.91359 0.85896 0.89573 0.21647 0.22691 0.13598 1.17422 0.81414 0.73231 0.55747 0.90468 0.87128 0.89432 0.18037 0.27102 0.18148 1.17431 0.81413 0.74597 0.54969 0.89487 0.84416 0.90279 0.06173 0.22762 0.17352 1.17430 0.81412 0.74563 0.54993 0.89018 0.83760 0.91708 0.06560 0.22822 0.18226 1.17453 0.81397 0.78263 0.31928 0.79358 0.79721 0.91711 -0.02621 0.12588 -0.03702 1.17451 0.81397 0.78163 0.31467 0.81970 0.79251 0.90110 -0.03593 0.13662 -0.03094 0.51167 0.21761 0.51323 0.22627 0.50737 0.23868 0.51061 0.27143 0.50995 0.23115 0.50968 0.22882 0.43720 0.17817 0.48408 0.15707 0.48184 0.15337 0.48295 0.15548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.398792 -0.375283 -0.320386 -0.183115 -0.415978 -0.413701 0.182028 0.248024 0.063140 0.028155 0.176232 0.190917 -0.289478 -0.245364 -0.535955 -0.581290 -0.388782 -0.404930 0.339032 0.332165 0.270715 0.260492 0.253945 0.217958 0.258909 0.261505 0.384635 0.358850 0.364785 0.361569 0.00000 -1.41916356e+00 1.08361531e+00 2.84218896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6072 2.7543 0.7224 4.5956 -59.4606 -121.8652 -121.0021 1.8981 -14.4588 -0.3035 41.3154 -21.0892 -20.2261 1.8981 -14.4588 -0.3035 -106.9437 -62.9856 2.4904 -4.2034 4.2768 41.1891 -25.5147 -4.5017 -1.0718 -12.8040 -4790.5853 -659.3589 -1174.6689 37.1285 -830.1129 20.8635 7.3201 -254.5129 10.8629 -1454.6631 -1538.1064 -314.0337 -63.7212 -100.3478 46.9624 0 -989.6201222 9.129E-9 6.886E-5 30.7169628,-15.6793205,-15.0376423,1.411155,-10.7497565,-0.2256395 C01 [X(C14H10O6)] -1.4191636 1.0836153 0.2842189 @ 0.000297451 0.000126027 0.000104234 -0.000001025 0.000043359 0.000000580 0.000009534 -0.000096252 -0.000030629 0.000038872 0.000026603 0.000029458 -0.000069425 -0.000026467 -0.000008397 0.000045386 0.000013628 0.000044649 -0.000133667 0.000003466 0.000057398 -0.000034981 0.000133385 -0.000038389 0.000012341 0.000098980 0.000050860 0.000051401 -0.000184267 -0.000013356 0.000059768 -0.000084300 -0.000181269 0.000044144 -0.000120935 0.000004524 0.000019547 0.000029493 0.000044134 0.000011160 0.000065336 -0.000019733 0.000034545 0.000053168 0.000064217 0.000020532 0.000065582 -0.000052431 -0.000060421 -0.000020486 0.000008921 0.000030807 -0.000032891 -0.000011854 0.000098096 0.000001548 -0.000035910 -0.000098250 -0.000015408 0.000022921 0.000025904 -0.000000854 -0.000008201 -0.000075366 0.000006009 0.000004007 -0.000006166 -0.000005011 -0.000019699 -0.000010766 -0.000007248 0.000017195 0.000002681 -0.000002479 0.000000467 0.000005499 0.000003884 0.000003612 -0.000263290 -0.000048881 -0.000032960 -0.000052994 -0.000018040 -0.000000179 0.000013350 0.000007993 -0.000001499 -0.000014669 -0.000014942 -0.000002672 264.14619999999985 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,7,8,11,12,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30OOO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s5s15s17;s6s16s18;s13;s14;s15;s16;s17;s18;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000219592 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,7,8,11,12,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30OOO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s5s15s17;s6s16s18;s13;s14;s15;s16;s17;s18;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9245.inp" -scrdir="/scratch/" chk=000219592-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219592 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000295 0.000076 0.039562 0.017717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.235216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.1212757106 220 520 220 71 71 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,7,8,11,12,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30OOO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s5s15s17;s6s16s18;s13;s14;s15;s16;s17;s18;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.262439 0.000000 2.520612 5.031558 0.000000 5.059654 2.718439 3.396232 0.000000 4.846233 9.148981 6.439372 6.618947 0.000000 8.737547 4.900270 6.541351 6.570438 11.481883 0.000000 2.461188 5.446406 2.403030 3.027329 4.230401 7.734783 0.000000 5.299662 2.433216 3.043525 2.443544 7.807939 4.251589 3.799871 0.000000 2.858344 4.428113 1.300552 2.396503 5.684943 6.570049 1.455244 2.596203 0.000000 4.400922 2.901706 2.437289 1.269012 6.636025 5.729472 2.611902 1.479566 1.545383 0.000000 1.372347 6.810062 2.824559 4.394331 3.730537 8.725019 1.450030 5.010159 2.495268 3.924127 0.000000 6.695206 1.391940 4.372994 2.994157 8.972537 3.745181 5.085404 1.434941 3.931009 2.555667 6.369490 0.000000 3.740494 5.484690 3.721879 3.037579 3.672842 8.177290 1.432630 4.255525 2.544131 3.047575 2.471996 5.331867 0.000000 5.137068 3.715190 3.016490 3.706172 8.028932 3.674729 4.112126 1.429529 2.950923 2.525337 5.060670 2.442112 4.778537 0.000000 2.389153 7.915219 4.236819 5.390695 2.457606 9.916425 2.485465 6.228171 3.795881 5.096392 1.412765 7.550573 2.841698 6.293416 0.000000 7.688151 2.435666 5.331908 4.402392 10.115111 2.465388 6.254351 2.478886 5.069749 3.847270 7.466594 1.415382 6.541004 2.809771 8.663232 0.000000 4.217329 6.792807 4.869235 4.342320 2.392733 9.422029 2.466659 5.623194 3.815563 4.441840 2.845284 6.682260 1.394369 6.053757 2.473925 7.863032 0.000000 6.363030 4.232413 4.282709 4.913595 9.270861 2.394071 5.479889 2.483651 4.345736 3.825706 6.371749 2.840519 6.086258 1.399147 7.575856 2.457460 7.322061 0.000000 3.674397 7.895596 5.061181 5.355901 1.395418 10.216926 2.836845 6.469415 4.290793 5.288777 2.433944 7.671031 2.431629 6.701755 1.408424 8.823641 1.426149 7.978871 0.000000 7.542360 3.722701 5.291285 5.185477 10.243251 1.396351 6.413211 2.856452 5.230863 4.335112 7.462998 2.448732 6.855841 2.423415 8.669558 1.412868 8.136640 1.416182 8.953600 0.000000 4.632314 4.671466 4.068730 2.416772 4.546237 7.695196 2.181033 3.805079 2.775877 2.674338 3.461639 4.663905 1.092704 4.555993 3.934211 5.893453 2.155304 5.799223 3.424859 6.370252 0.000000 4.236497 4.600341 2.415130 3.984071 7.363054 4.539922 3.552046 2.175355 2.529465 2.721847 4.268766 3.432989 4.412894 1.092287 5.495279 3.901928 5.594214 2.147755 6.043985 3.409020 4.441648 0.000000 2.593305 8.908991 4.866832 6.397363 2.754409 10.702420 3.467912 7.136344 4.655228 6.050068 2.160953 8.495838 3.937083 7.086703 1.095539 9.571325 3.477788 8.328156 2.198599 9.493223 5.029541 6.204116 0.000000 8.729666 2.675507 6.346860 5.089406 11.021613 2.731835 7.219539 3.471535 6.054383 4.733299 8.476729 2.180673 7.410923 3.909199 9.656268 1.099439 8.719031 3.454026 9.751140 2.184817 6.673450 5.001321 10.588905 0.000000 5.308862 7.136380 5.853466 4.828792 2.583192 9.932926 3.467246 6.234114 4.719509 5.101840 3.937197 7.146954 2.179747 6.753798 3.448938 8.313699 1.092562 7.964477 2.175897 8.670570 2.513452 6.399526 4.365217 9.092191 0.000000 6.587422 5.324631 4.743672 5.865131 9.630279 2.594124 6.013249 3.478654 4.967218 4.707864 6.722330 3.932741 6.700116 2.183410 7.885323 3.439617 7.851887 1.092397 8.376126 2.170596 6.534293 2.499501 8.541042 4.345806 8.531424 0.000000 1.038614 6.521433 1.576696 4.540069 5.656128 7.896231 2.442571 4.525005 2.266563 3.754024 1.947872 5.900108 3.863981 4.345193 3.240046 6.851657 4.643876 5.557020 4.381678 6.703452 4.572989 3.496267 3.600765 7.887782 5.724245 5.822138 0.000000 8.236152 0.991783 5.958365 3.672745 10.082447 4.858986 6.434030 3.271823 5.408117 3.887267 7.800252 1.975907 6.428312 4.417128 8.900539 2.478204 7.710742 4.680680 8.849945 3.883764 5.569059 5.385646 9.898416 2.283566 7.992722 5.751956 7.472635 0.000000 4.832013 9.877868 6.738727 7.313185 0.990170 12.040017 4.718090 8.408599 6.146984 7.247209 3.927428 9.640072 4.409006 8.531113 2.526486 10.765686 3.244835 9.766819 1.983901 10.817622 5.363960 7.776287 2.401131 11.709752 3.559631 10.053359 5.749464 10.831359 0.000000 9.515217 4.897546 7.238532 6.904634 12.142248 0.989745 8.380779 4.738580 7.201213 6.205100 9.450921 3.947256 8.739732 4.408109 10.643863 2.542736 10.001338 3.245560 10.879562 1.989605 8.162674 5.356619 11.471145 2.383823 10.452136 3.569820 8.658894 4.656214 12.744350 0.000000 C14H10O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,7,8,11,12,9,10,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30OOO1O1OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s1s7;s2s8;s7;s8;s11;s12;s13;s14;s5s15s17;s6s16s18;s13;s14;s15;s16;s17;s18;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7639759 0.1535538 0.1434292 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= 9870 NPrTT= 51810 LenC2= 8332 LenP2D= 27231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.23D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -989.258483089220 -989.343265950645 -0.084782861426 -989.333946462393 0.009319488252 -987.818859974710 1.515086487683 -987.818974479880 -0.000114505170 -987.807478002289 0.011496477591 -986.521617766459 1.285860235830 -983.877817390588 2.643800375871 -989.101455757620 -5.223638367032 -986.435861380345 2.665594377275 -989.437190794807 -3.001329414463 -989.584931603371 -0.147740808564 -989.614050318504 -0.029118715132 -989.618362784395 -0.004312465891 -989.620041594597 -0.001678810202 -989.620086740665 -0.000045146068 -989.620110512390 -0.000023771725 -989.620117783712 -0.000007271322 -989.620123233322 -0.000005449610 -989.620125301912 -0.000002068589 -989.620125561793 -0.000000259882 -989.620125622249 -0.000000060456 -989.620125628038 -0.000000005789 -989.620125629628 -0.000000001590 -989.620125629675 -0.000000000047 -989.620125629719 -0.000000000044 -989.620125630 26 9.851319061899e+02 -5.180390426488e+03 1.773517118958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906141. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 9.68D+02 1.51D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 2.35D+02 2.66D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 8.37D-01 8.08D-02. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 9.47D-04 2.71D-03. 83 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 2.94D-07 4.42D-05. 21 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 2.28D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 3.16D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 467 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.840 -7.466 167.980 -6.761 1.507 106.951 582.242 -62.525 416.315 -29.682 9.475 223.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2063.300S 2017-11-27T22:06:18.000+01:00 -18.82190 -18.81506 -18.81450 -18.78278 -18.77489 -18.75999 -10.00256 -10.00113 -10.00034 -9.99723 -9.99354 -9.98945 -9.93564 -9.93399 -9.93172 -9.92933 -9.92613 -9.91999 -9.91783 -9.91404 -1.00159 -0.99838 -0.99384 -0.98387 -0.95865 -0.94389 -0.80019 -0.79004 -0.71683 -0.70844 -0.70097 -0.69043 -0.62856 -0.60740 -0.60055 -0.57269 -0.55992 -0.52537 -0.52160 -0.51361 -0.50600 -0.47640 -0.45285 -0.44410 -0.43086 -0.41795 -0.40833 -0.40622 -0.39621 -0.39077 -0.38872 -0.37515 -0.36579 -0.36218 -0.35838 -0.35638 -0.35209 -0.34007 -0.33770 -0.32548 -0.32196 -0.31735 -0.30618 -0.28954 -0.28428 -0.24621 -0.23595 -0.22461 -0.21632 -0.20951 -0.19382 -0.11793 -0.08977 -0.05292 -0.04180 -0.02045 0.00325 0.00529 0.01875 0.01915 0.06175 0.07933 0.09197 0.10497 0.11836 0.12488 0.13537 0.14406 0.15152 0.15673 0.15983 0.16427 0.17586 0.17870 0.18831 0.19745 0.20899 0.21803 0.22474 0.23680 0.24392 0.25595 0.25991 0.26865 0.27598 0.28117 0.28880 0.29836 0.31314 0.31614 0.32184 0.32488 0.32714 0.33611 0.34360 0.34990 0.35551 0.35920 0.36809 0.37327 0.37520 0.38125 0.38607 0.39283 0.40082 0.40322 0.40611 0.40767 0.41278 0.41357 0.43193 0.44045 0.45265 0.46735 0.47566 0.48622 0.49093 0.50274 0.51333 0.52202 0.52604 0.54815 0.55630 0.57134 0.59467 0.60490 0.61606 0.62989 0.63798 0.65728 0.66352 0.67216 0.68300 0.68682 0.69284 0.69913 0.71637 0.73279 0.74451 0.75638 0.76298 0.78396 0.81078 0.81769 0.83223 0.84298 0.84686 0.86811 0.88441 0.90412 0.92500 0.92977 0.95795 0.96385 0.97564 0.98714 1.00037 1.00745 1.02168 1.03668 1.05099 1.05999 1.06968 1.07976 1.12378 1.13292 1.17120 1.19190 1.22229 1.25824 1.27714 1.30004 1.41397 1.43579 1.65605 1.67782 1.69596 1.71639 1.72890 1.76706 22.21649 22.37413 22.48875 22.49859 22.55438 22.56072 22.56623 22.58067 22.66102 22.67931 22.68707 22.69937 22.75230 22.76177 41.48123 41.49291 41.50562 41.53581 41.54521 41.56284 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H -0.398792 -0.375292 -0.320385 -0.183154 -0.415959 -0.413703 0.181979 0.247937 0.063116 0.028281 0.176334 0.190877 -0.289510 -0.245341 -0.535913 -0.581256 -0.388791 -0.404896 0.338937 0.332206 0.270708 0.260491 0.253950 0.217934 0.258907 0.261502 0.384625 0.358853 0.364790 0.361566 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C C C C C C C C C -0.014167 -0.016440 -0.320385 -0.183154 -0.051169 -0.052137 0.181979 0.247937 0.063116 0.028281 0.176334 0.190877 -0.018802 0.015150 -0.281963 -0.363322 -0.129884 -0.143395 0.338937 0.332206 0.00000 1.40628309e+00 3.45003364e-01 1.08294341e+00 3.09840289e+02 -7.46550917e+00 1.67979856e+02 -6.76117967e+00 1.50694390e+00 1.06950994e+02 -5.4307 0.0004 0.0006 0.0007 4.1028 8.1154 17.6262 25.9088 47.9091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1515 25.7905 47.8833 85.0627 103.5929 133.2793 164.0315 205.3789 209.6755 223.4765 262.2670 274.2957 306.2383 328.1694 335.8330 370.3613 382.9427 391.9908 404.0738 425.7723 434.0936 446.6401 450.5962 474.1852 501.5356 529.3545 552.0615 603.9328 609.3527 622.9289 633.6794 676.7896 692.3995 727.8454 729.5399 744.2138 768.3125 799.2976 809.6384 820.1540 839.5194 844.5250 950.9124 954.4783 957.1363 961.1568 963.4603 1005.3636 1097.4781 1127.3369 1135.4364 1137.6397 1160.5143 1184.1901 1202.6802 1219.8039 1240.4546 1291.1646 1302.2024 1320.6862 1323.0972 1367.3106 1406.0669 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