Gaussian 09 GINC-KIMIK2069 CBGUSER 000280842 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.07956099999996 0 1 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,13.4/rA:26P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29426.inp" -scrdir="/scratch/" chk=000280842.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 000280842 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 31 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 8 6 14 15 7 16 17 7 18 19 20 21 9 10 11 22 12 23 13 24 13 25 26 1.6921 1.4859 1.8713 1.8661 1.3865 1.5255 1.1035 1.1046 1.5256 1.1055 1.1055 1.5463 1.1104 1.1078 1.1105 1.1076 1.4011 1.4049 1.3969 1.0957 1.3951 1.0864 1.3993 1.0903 1.4 1.0894 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 1 6 6 14 1 1 1 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 8 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 113.5988 104.5296 98.9954 118.0543 119.7867 98.9752 117.869 102.3128 111.7502 111.1879 112.9235 112.4369 106.359 103.0796 111.4429 110.6104 112.6925 112.8804 106.2512 111.4576 110.3716 110.3388 109.789 109.588 105.1044 111.6376 110.1143 110.3877 109.5832 109.6405 105.2824 123.5702 114.1007 122.1934 118.0889 121.386 120.525 118.4502 119.7733 121.7678 120.7687 119.3182 119.9127 120.3828 119.6829 119.9342 120.1136 119.9517 119.9344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 10 10 2 2 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 8 8 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 9 10 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 49.9574 -80.0888 178.1288 -114.9861 123.9287 5.2512 117.6602 -3.425 -122.1026 -13.1884 -134.2736 107.0489 98.9362 -22.1793 -140.1441 -137.1719 101.7126 -16.2522 -7.4526 -128.5681 113.467 -49.8958 134.2633 30.8732 -91.4025 152.87 151.1458 28.87 -86.8574 -88.4913 149.233 33.5055 26.7963 -95.1609 149.0177 147.0582 25.101 -90.7204 -92.5638 145.479 29.6576 -40.422 81.8407 -163.0717 82.1888 -155.5485 -40.461 -162.8517 -40.5889 74.4986 -175.8248 4.3064 -0.3117 179.8195 175.8347 -3.1174 -0.0704 -179.0226 0.3182 -179.9108 -179.8118 -0.0408 0.4518 -179.6112 179.382 -0.681 0.053 179.8425 -179.7166 0.0729 -0.4484 179.762 179.6147 -0.1748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5483 LenP2D= 18265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.10D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00310 0.00358 0.01776 0.02032 0.02056 0.02080 0.02094 0.02095 0.02107 0.02116 0.02126 0.02139 0.02209 0.02317 0.04316 0.04542 0.04806 0.04942 0.05212 0.05454 0.05537 0.05816 0.06898 0.06945 0.07502 0.07681 0.07894 0.08406 0.09682 0.10689 0.11643 0.12996 0.15738 0.15998 0.16003 0.16018 0.16057 0.19840 0.20134 0.21128 0.21333 0.21995 0.22007 0.23895 0.25392 0.26088 0.27277 0.28702 0.30383 0.32468 0.32555 0.32846 0.32936 0.33073 0.33126 0.33190 0.33318 0.33611 0.34359 0.34791 0.34921 0.35160 0.35285 0.41748 0.42186 0.45319 0.45736 0.46069 0.47522 0.51066 0.59516 RFO step: Lambda=-1.52181683D-08. 1 2 0.00086044 0.00000059 0.00000023 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.37450 3.02656 3.58735 3.55179 2.67686 2.93754 2.08057 2.08381 2.92615 2.07892 2.08632 2.94877 2.09129 2.08587 2.08975 2.08583 2.67802 2.67360 2.67117 2.06950 2.66807 2.06840 2.67220 2.07090 2.67466 2.07088 2.06965 2.02461 1.80157 1.68374 2.07586 2.12277 1.68217 2.14240 1.81789 1.90148 1.89420 1.97544 1.96377 1.90694 1.80401 1.91162 1.87976 1.99041 1.95730 1.91449 1.90714 1.91002 1.93459 1.90473 1.93153 1.87535 1.88949 1.90685 1.93834 1.91347 1.93423 1.88137 2.14590 2.02510 2.11165 2.07332 2.09508 2.11465 2.08363 2.07797 2.12156 2.11030 2.07819 2.09462 2.10168 2.08457 2.09692 2.08566 2.09912 2.09839 0.95955 -1.34226 -3.05509 -1.81617 2.35419 0.27946 2.19585 0.08303 -1.99171 -0.10211 -2.21494 1.99352 1.48398 -0.64370 -2.72488 -2.59981 1.55569 -0.52548 -0.33363 -2.46132 1.74069 -0.56828 2.60827 0.52131 -1.56338 2.65449 2.58401 0.49933 -1.56599 -1.52676 2.67174 0.60642 0.68829 -1.39464 2.81553 2.76222 0.67929 -1.39373 -1.33155 2.86871 0.79569 -0.82364 1.25511 -2.95340 1.26431 -2.94012 -0.86545 -2.95866 -0.87992 1.19476 -3.11954 0.00445 -0.01459 3.10940 3.11104 -0.02311 0.00367 -3.13049 0.01353 -3.14109 -3.11026 0.01831 0.00859 -3.13687 -3.14063 -0.00290 -0.00159 3.13358 -3.13004 0.00513 -0.00963 3.13838 3.13585 0.00068 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -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 -0.00001 -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 0.00001 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 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00009 -0.00008 -0.00002 0.00002 0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00011 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00003 0.00002 -0.00002 0.00002 -0.00006 0.00014 -0.00004 0.00014 -0.00006 0.00003 -0.00010 0.00002 -0.00004 0.00010 -0.00007 0.00007 -0.00009 0.00002 -0.00012 0.00001 -0.00001 0.00000 0.00014 -0.00001 -0.00011 0.00003 -0.00005 0.00001 0.00013 -0.00001 0.00011 -0.00012 0.00001 -0.00003 0.00007 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00039 -0.00038 -0.00032 -0.00026 -0.00034 -0.00042 -0.00030 -0.00038 -0.00046 -0.00026 -0.00035 -0.00043 -0.00002 -0.00013 -0.00017 0.00008 -0.00003 -0.00007 0.00002 -0.00009 -0.00013 0.00125 0.00110 0.00045 0.00052 0.00053 0.00061 0.00068 0.00070 0.00059 0.00066 0.00067 0.00025 0.00029 0.00032 0.00039 0.00042 0.00045 0.00039 0.00043 0.00046 -0.00047 -0.00049 -0.00042 -0.00053 -0.00056 -0.00048 -0.00046 -0.00049 -0.00041 -0.00016 -0.00022 0.00000 -0.00006 0.00018 0.00012 0.00004 -0.00003 0.00000 -0.00002 0.00006 0.00004 -0.00007 -0.00004 0.00000 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00008 0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00005 -0.00001 0.00000 0.00014 0.00000 0.00006 -0.00007 -0.00002 -0.00002 0.00006 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00002 0.00000 -0.00003 -0.00004 0.00005 -0.00002 0.00005 0.00001 -0.00005 -0.00005 0.00003 -0.00001 0.00007 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00049 -0.00051 -0.00052 -0.00006 -0.00005 -0.00012 -0.00004 -0.00003 -0.00010 -0.00005 -0.00005 -0.00011 0.00002 0.00007 0.00005 0.00000 0.00005 0.00002 0.00006 0.00011 0.00008 0.00038 0.00046 0.00003 -0.00001 -0.00002 0.00009 0.00005 0.00004 0.00013 0.00009 0.00008 -0.00004 -0.00006 -0.00008 -0.00008 -0.00009 -0.00011 -0.00008 -0.00009 -0.00011 0.00001 -0.00003 0.00007 0.00000 -0.00004 0.00005 0.00007 0.00003 0.00013 0.00003 0.00002 -0.00006 -0.00007 -0.00008 -0.00004 0.00001 0.00004 -0.00001 0.00003 0.00001 0.00004 0.00011 -0.00001 0.00007 -0.00005 0.00012 0.00001 0.00008 -0.00003 -0.00017 -0.00006 -0.00005 0.00006 -0.00011 -0.00010 0.00002 0.00002 0.00005 0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00009 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00007 0.00002 0.00003 0.00000 -0.00005 0.00028 -0.00004 0.00020 -0.00013 0.00001 -0.00012 0.00008 -0.00003 0.00009 -0.00004 0.00003 -0.00008 0.00003 -0.00012 -0.00003 -0.00005 0.00005 0.00012 0.00003 -0.00010 -0.00002 -0.00010 0.00004 0.00013 0.00005 0.00010 -0.00012 0.00003 -0.00003 0.00007 -0.00004 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00088 -0.00089 -0.00084 -0.00031 -0.00040 -0.00054 -0.00033 -0.00042 -0.00056 -0.00031 -0.00040 -0.00054 0.00000 -0.00006 -0.00013 0.00007 0.00001 -0.00005 0.00007 0.00001 -0.00005 0.00163 0.00156 0.00048 0.00051 0.00051 0.00070 0.00073 0.00074 0.00072 0.00075 0.00075 0.00021 0.00023 0.00024 0.00031 0.00033 0.00034 0.00031 0.00034 0.00035 -0.00046 -0.00052 -0.00035 -0.00053 -0.00060 -0.00043 -0.00039 -0.00046 -0.00029 -0.00012 -0.00019 -0.00006 -0.00013 0.00011 0.00007 0.00004 0.00001 0.00000 0.00001 0.00007 0.00009 0.00003 -0.00005 0.00007 -0.00002 0.00008 0.00001 0.00006 -0.00001 -0.00009 -0.00003 -0.00001 0.00006 3.37439 3.02646 3.58736 3.55181 2.67691 2.93756 2.08055 2.08382 2.92620 2.07891 2.08634 2.94868 2.09129 2.08587 2.08975 2.08583 2.67801 2.67359 2.67121 2.06949 2.66804 2.06840 2.67218 2.07090 2.67467 2.07088 2.06965 2.02466 1.80150 1.68376 2.07589 2.12277 1.68212 2.14268 1.81784 1.90168 1.89407 1.97545 1.96364 1.90702 1.80398 1.91171 1.87972 1.99044 1.95723 1.91452 1.90701 1.91000 1.93454 1.90477 1.93165 1.87539 1.88939 1.90682 1.93824 1.91351 1.93436 1.88142 2.14599 2.02498 2.11168 2.07329 2.09515 2.11461 2.08362 2.07793 2.12161 2.11031 2.07815 2.09464 2.10169 2.08458 2.09691 2.08566 2.09913 2.09837 0.95868 -1.34315 -3.05593 -1.81648 2.35379 0.27892 2.19552 0.08261 -1.99226 -0.10242 -2.21533 1.99298 1.48398 -0.64377 -2.72500 -2.59973 1.55571 -0.52553 -0.33356 -2.46131 1.74064 -0.56665 2.60984 0.52179 -1.56287 2.65501 2.58471 0.50006 -1.56525 -1.52605 2.67249 0.60717 0.68850 -1.39441 2.81577 2.76253 0.67962 -1.39339 -1.33123 2.86905 0.79604 -0.82410 1.25459 -2.95375 1.26378 -2.94072 -0.86587 -2.95906 -0.88037 1.19448 -3.11967 0.00425 -0.01465 3.10927 3.11115 -0.02304 0.00371 -3.13048 0.01353 -3.14107 -3.11019 0.01839 0.00863 -3.13692 -3.14056 -0.00292 -0.00152 3.13359 -3.12998 0.00513 -0.00973 3.13835 3.13585 0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.003429 0.000860 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.554814e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 4 5 8 6 14 15 7 16 17 7 18 19 20 21 9 10 11 22 12 23 13 24 13 25 26 1.7857 1.6016 1.8983 1.8795 1.4165 1.5545 1.101 1.1027 1.5485 1.1001 1.104 1.5604 1.1067 1.1038 1.1058 1.1038 1.4171 1.4148 1.4135 1.0951 1.4119 1.0945 1.4141 1.0959 1.4154 1.0959 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 1 6 6 14 1 1 1 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 2 2 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 5 4 5 5 8 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 10 10 11 22 22 12 23 23 13 24 24 13 25 25 12 26 26 116.0019 103.2225 96.471 118.9383 121.6258 96.3815 122.7505 104.1571 108.9467 108.5298 113.1845 112.5156 109.2598 103.3621 109.528 107.7025 114.0422 112.1452 109.6919 109.271 109.4362 110.8437 109.1327 110.6683 107.4498 108.2597 109.2544 111.0587 109.6338 110.8234 107.7946 122.9507 116.0297 120.9887 118.7924 120.0392 121.1605 119.3831 119.0587 121.5567 120.9114 119.0715 120.0129 120.4175 119.4373 120.1449 119.4998 120.2706 120.2286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 4 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 2 2 10 10 2 2 9 9 8 8 22 22 8 8 23 23 9 9 24 24 10 10 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 8 8 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 9 10 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 11 22 11 22 12 23 12 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 54.9784 -76.9059 -175.0438 -104.0587 134.8853 16.0119 125.8129 4.757 -114.1164 -5.8506 -126.9065 114.22 85.026 -36.8815 -156.1239 -148.9579 89.1347 -30.1078 -19.1157 -141.0231 99.7344 -32.5598 149.4431 29.8686 -89.575 152.0912 148.0529 28.6093 -89.7246 -87.4771 153.0793 34.7454 39.436 -79.907 161.3177 158.2634 38.9204 -79.8549 -76.292 164.3651 45.5898 -47.1913 71.9123 -169.2174 72.4397 -168.4567 -49.5864 -169.519 -50.4154 68.4549 -178.7367 0.2549 -0.8362 178.1555 178.2495 -1.3243 0.2101 -179.3638 0.7751 -179.9712 -178.2048 1.0489 0.4923 -179.7293 -179.9448 -0.1664 -0.0914 179.5408 -179.3381 0.2941 -0.552 179.8157 179.6712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.07956099999996 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,13.4/rA:26P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.692132 0.000000 1.485891 2.661634 0.000000 1.871291 2.820257 2.885311 0.000000 1.866054 2.707930 2.906008 2.841376 0.000000 2.654517 3.719842 3.760186 1.525521 2.541285 0.000000 2.664245 3.450104 3.921930 2.538489 1.525620 1.546259 0.000000 2.641804 1.386505 3.134283 3.451652 4.042607 4.678575 4.705645 0.000000 3.172760 2.456402 2.978841 4.154205 4.792112 5.496202 5.650453 1.401110 0.000000 3.758865 2.342421 4.471388 4.089700 4.954623 5.261681 5.322789 1.404894 2.456480 0.000000 4.512579 3.698173 4.262535 5.236174 6.162774 6.665664 6.933630 2.399459 1.396874 2.807658 0.000000 4.939937 3.626323 5.401735 5.191065 6.289403 6.480171 6.674802 2.405748 2.816311 1.395137 2.425617 0.000000 5.247141 4.153991 5.319091 5.681604 6.803583 7.095803 7.377095 2.772637 2.430888 2.425276 1.399306 1.399954 0.000000 2.499933 3.594862 2.993552 1.103452 3.700935 2.203668 3.467137 3.946376 4.344667 4.629504 5.293533 5.533087 5.821943 0.000000 2.493214 2.765361 3.610110 1.104622 3.483308 2.198570 3.057776 3.154504 4.064005 3.420529 4.975184 4.478044 5.153331 1.767601 0.000000 2.492526 2.663116 3.508678 3.662170 1.105527 3.453774 2.202509 4.034338 4.879859 4.843783 6.222739 6.194515 6.784110 4.605823 4.077257 0.000000 2.481230 3.587229 3.021866 3.535277 1.105463 3.100440 2.204774 4.853673 5.381771 5.901715 6.775932 7.191415 7.568680 4.191561 4.358229 1.768688 0.000000 3.140164 4.510858 3.890882 2.177087 2.978937 1.110449 2.187840 5.444391 6.067772 6.171160 7.253002 7.342752 7.820864 2.397489 3.065726 4.023223 3.156654 0.000000 3.624397 4.427728 4.787928 2.174704 3.475709 1.107841 2.183304 5.288514 6.217607 5.620801 7.283462 6.792266 7.538736 2.733773 2.406616 4.251901 4.095605 1.761118 0.000000 3.187537 3.436879 4.603333 2.970210 2.173968 2.185259 1.110548 4.656965 5.799663 5.005042 7.005284 6.373298 7.253992 4.015830 3.096892 2.376783 3.055831 3.072683 2.401903 0.000000 3.614403 4.497691 4.706267 3.474370 2.175227 2.183797 1.107595 5.785936 6.687894 6.417442 7.996689 7.776497 8.476665 4.269986 4.061566 2.758786 2.399803 2.405415 2.615231 1.763094 0.000000 2.963888 2.748344 2.295366 4.218455 4.560972 5.471187 5.596171 2.182350 1.095678 3.451397 2.169451 3.911985 3.425028 4.315331 4.409915 4.736565 4.940116 5.872001 6.329704 5.934510 6.550207 0.000000 3.970218 2.531888 4.972091 4.087452 4.828185 5.026737 4.968949 2.160986 3.431000 1.086417 3.893736 2.173172 3.420392 4.798280 3.290346 4.637172 5.868697 6.040809 5.233912 4.447975 6.026739 4.336183 0.000000 5.204162 4.597485 4.665288 5.988763 6.892695 7.432626 7.749557 3.390016 2.152095 3.897941 1.090297 3.412723 2.160656 5.905729 5.839818 6.996932 7.385392 7.909997 8.104728 7.918747 8.781405 2.487268 4.984023 0.000000 5.852943 4.493743 6.428509 5.918566 7.092403 7.135082 7.334144 3.397038 3.905674 2.153706 3.411919 1.089394 2.160722 6.284113 5.074661 6.951367 8.052771 8.055830 7.307553 6.904572 8.422210 5.001340 2.506708 4.310727 0.000000 6.307674 5.240909 6.302618 6.668253 7.888547 8.106285 8.442825 3.860036 3.413012 3.408479 2.158676 2.159074 1.087401 6.728647 6.104984 7.866958 8.643156 8.816181 8.506234 8.304048 9.544906 4.318696 4.320081 2.485924 2.486191 0.000000 1.6720823 0.4179982 0.3838675 -9.91688 -9.91438 -9.91404 -9.90199 -9.90035 -9.89947 -9.89677 -9.89526 -6.43236 -4.65000 -4.64768 -4.64528 -0.98473 -0.90933 -0.77868 -0.76802 -0.68172 -0.67926 -0.67381 -0.62815 -0.56328 -0.54871 -0.53300 -0.50917 -0.47415 -0.44681 -0.44059 -0.41472 -0.40747 -0.39956 -0.38993 -0.38318 -0.37529 -0.35127 -0.34847 -0.33843 -0.33103 -0.32526 -0.31796 -0.30552 -0.30265 -0.29550 -0.27457 -0.23613 -0.22750 -0.22184 -0.20354 -0.03353 -0.02845 0.00872 0.03420 0.04866 0.07085 0.09154 0.09976 0.10167 0.11154 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5.842505 6.932942 7.149092 7.252606 2.822694 2.459934 2.453604 1.414068 1.415368 0.000000 2.484576 3.709390 3.053761 1.100990 3.603380 2.230734 3.462456 4.193240 4.326013 5.172458 5.382249 6.086535 6.180331 0.000000 2.479951 2.771624 3.660352 1.102706 3.496383 2.223774 3.046969 3.120756 3.709944 3.738522 4.680085 4.712711 5.119227 1.796961 0.000000 2.474916 2.697299 3.524511 3.703855 1.100118 3.485563 2.235172 4.098116 5.006176 4.880346 6.358652 6.260691 6.899978 4.561412 4.194852 0.000000 2.452235 3.675156 3.133327 3.350069 1.104034 2.922884 2.214823 5.015258 5.615788 6.037187 7.024369 7.364294 7.796784 3.885499 4.232529 1.802132 0.000000 3.185379 4.512188 4.130385 2.187689 2.850908 1.106662 2.188971 5.538139 6.092343 6.386288 7.326405 7.577058 7.995518 2.410498 3.085688 3.915685 2.823827 0.000000 3.691016 4.387722 5.006790 2.203595 3.485059 1.103796 2.206612 5.229067 6.017162 5.714335 7.090226 6.845700 7.464628 2.783170 2.447328 4.344973 3.949002 1.782040 0.000000 3.045561 3.017881 4.619005 2.875271 2.179439 2.194865 1.105848 4.172868 5.332727 4.519378 6.512521 5.875306 6.751701 3.935889 2.981338 2.458259 3.101188 3.094765 2.484012 0.000000 3.692613 4.335584 5.013811 3.503167 2.200978 2.208571 1.103775 5.632333 6.615568 6.196117 7.904881 7.563998 8.327937 4.313342 4.051011 2.726452 2.491573 2.473971 2.614420 1.785293 0.000000 2.917077 2.746406 2.447159 3.909881 4.677216 5.305362 5.487436 2.182068 1.095133 3.453245 2.190741 3.932046 3.456676 4.008816 3.860907 4.874621 5.194932 5.801604 6.041370 5.509319 6.544220 0.000000 4.264581 2.587569 5.372755 4.601002 4.876302 5.272754 4.842232 2.168875 3.446346 1.094548 3.920875 2.192934 3.454488 5.476886 3.883431 4.628778 5.952250 6.309754 5.471343 4.003099 5.752042 4.342409 0.000000 5.282355 4.651162 4.925742 5.835754 7.029909 7.325763 7.627192 3.427569 2.168950 3.922420 1.095871 3.439034 2.179624 5.841968 5.411649 7.149935 7.654295 7.934860 7.836465 7.431088 8.723536 2.512815 5.016674 0.000000 6.147409 4.571628 6.879617 6.346912 7.178420 7.328739 7.197229 3.431889 3.933076 2.171442 3.439726 1.095864 2.182206 6.960770 5.458137 6.993602 8.201508 8.339872 7.435705 6.414436 8.165625 5.027813 2.523384 4.348487 0.000000 6.533248 5.332117 6.711665 6.835587 8.026117 8.164313 8.319921 3.917906 3.450808 3.445734 2.181842 2.182564 1.095213 7.105515 6.073917 7.991015 8.882938 9.007118 8.428026 7.798340 9.394286 4.361556 4.362841 2.514303 2.517085 0.000000 1.4883242 0.4070060 0.3690149 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5470 LenP2D= 18109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.77D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -879.304421160658 -879.187979848323 0.116441312334 -879.484038471684 -0.296058623361 -879.003678091138 0.480360380546 -879.718916700571 -0.715238609433 -879.739758449164 -0.020841748593 -879.742312078412 -0.002553629248 -879.742512941848 -0.000200863436 -879.742547743727 -0.000034801879 -879.742550232715 -0.000002488988 -879.742528454139 0.000021778576 -879.742528123363 0.000000330777 -879.742528778941 -0.000000655578 -879.742528815951 -0.000000037010 -879.742528850374 -0.000000034423 -879.742528852249 -0.000000001875 -879.742528852289 -0.000000000040 -879.742528852320 -0.000000000032 -879.742528852321 0.000000000000 -879.742528852 19 8.769062091146e+02 -3.890855164861e+03 1.222225131805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.74768376e-01 1.30219755e+00 4.24616753e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 15 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.041264927 0.084805326 -0.005560334 -0.001895587 0.013429052 -0.018573776 -0.018297667 -0.121612510 0.014304988 -0.006402337 0.001931773 0.007670579 0.001764475 -0.003309668 -0.008215714 0.017270220 0.008738784 0.013928943 0.015326921 0.018653642 -0.004587763 -0.011817669 0.013399955 -0.005183539 0.005659797 -0.012410499 -0.001526810 -0.001720875 -0.000665475 0.000728582 -0.006326327 -0.007184030 0.003064300 -0.006855348 0.009902568 0.001864957 -0.010356434 -0.001512525 0.002797324 0.000812366 -0.003233672 -0.003929844 -0.000312871 -0.000744509 -0.005010039 -0.003909641 -0.000970788 0.004168606 -0.002905566 -0.001568946 0.005330473 -0.002571966 -0.001212512 -0.002553592 0.000452606 -0.001003822 -0.001342878 -0.001968822 -0.003048779 0.001298435 -0.001239931 0.000378660 0.001138000 0.000407427 0.003256549 -0.000649451 0.003272094 0.003779657 -0.001302957 -0.001520302 -0.003297394 0.000471653 -0.002653831 0.003710865 0.000479425 -0.005475661 -0.000211703 0.001190434 0.121612510 0.018712090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.767627852321 -879.767649632098 -0.000021779777 -879.767649589546 0.000000042553 -879.767649731082 -0.000000141536 -879.767649750179 -0.000000019098 -879.767649753132 -0.000000002953 -879.767649753429 -0.000000000297 -879.767649753424 0.000000000005 -879.767649753426 -0.000000000002 -879.767649753 9 8.759695124244e+02 -3.849538339990e+03 1.202142505964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.458215 -18.789684 -18.731734 -9.965455 -9.924216 -9.923513 -9.923057 -9.922626 -9.907765 -9.905999 -9.904549 -9.901648 -9.900231 -6.431593 -4.649705 -4.646945 -4.645510 -0.951640 -0.868307 -0.773137 -0.764955 -0.678514 -0.675504 -0.669544 -0.632296 -0.558264 -0.545382 -0.539119 -0.508329 -0.469363 -0.447142 -0.439175 -0.412927 -0.408318 -0.405147 -0.386834 -0.376486 -0.372777 -0.348994 -0.343465 -0.338859 -0.329748 -0.325806 -0.319397 -0.310285 -0.308855 -0.292860 -0.277765 -0.228861 -0.225458 -0.216641 -0.200782 -0.041374 -0.034000 -0.019804 0.008955 0.041841 0.046704 0.086048 0.096391 0.099005 0.100825 0.108346 0.114099 0.128941 0.135904 0.142986 0.154451 0.155986 0.165782 0.173356 0.176436 0.185412 0.196898 0.201594 0.217130 0.223198 0.237002 0.248629 0.260977 0.268618 0.272750 0.277072 0.281937 0.292640 0.298264 0.311127 0.329945 0.339390 0.346576 0.354179 0.360242 0.368896 0.369970 0.387994 0.396061 0.402737 0.409461 0.411118 0.416634 0.428766 0.437331 0.452954 0.459174 0.480912 0.491398 0.498118 0.539372 0.553358 0.568976 0.605747 0.618598 0.627283 0.655031 0.687387 0.707243 0.720681 0.754769 0.770773 0.803084 0.847450 0.854932 0.885186 0.908620 0.917735 0.933549 0.942090 0.958343 0.982033 0.994590 1.015294 1.048038 1.065088 1.084644 1.098876 1.115058 1.146174 1.152131 1.175898 1.187687 1.254310 1.278081 1.326584 1.364960 1.476375 1.547104 1.722660 4.692881 4.746624 4.821434 6.352836 22.272164 22.483608 22.527035 22.556583 22.570811 22.621994 22.629899 22.634795 22.668452 22.769991 41.510801 41.551228 166.735730 106.132137 29.116856 29.119291 15.957885 15.958831 15.955119 15.955207 15.958415 15.956433 15.956161 15.955010 15.956325 15.954629 15.603330 14.667824 14.667018 14.674188 2.553810 2.745356 1.506848 1.468232 1.450834 1.615170 1.731072 1.681384 1.620936 1.566306 1.325100 1.594749 1.266746 1.042747 1.211571 1.348412 1.455235 1.256177 1.394879 1.364077 1.254713 1.222330 1.305042 1.765186 1.319884 1.430129 1.559270 1.113438 1.591631 1.729086 1.868809 2.194391 1.213157 2.080453 1.592937 1.753697 1.693285 2.309292 2.133552 1.699810 1.795754 1.404217 1.120333 1.371371 1.443580 1.557928 1.162300 1.370493 1.165357 1.203095 1.231461 1.353738 1.721765 1.215621 1.373704 1.535239 1.593086 1.328693 1.266789 1.163085 1.200090 1.338588 1.325382 1.354604 1.373485 1.318567 1.623421 1.359046 1.441340 1.476970 1.377353 1.492313 1.584973 1.746456 1.920148 1.723927 1.462589 1.721065 1.788947 1.992052 2.261939 1.778034 2.244275 1.981892 2.250815 2.207784 2.041100 1.873605 1.787371 2.327530 2.225011 2.195290 1.968053 2.152362 2.915988 2.381236 2.009910 2.530017 2.867577 2.325552 2.610282 2.445565 2.684555 2.750936 2.827698 2.995520 2.909090 2.961507 2.977998 2.979594 3.121712 2.977651 2.898793 2.814226 2.944612 2.609568 2.590509 2.870894 2.628770 2.706486 2.994997 2.815249 2.602698 2.745457 2.698536 2.759156 2.796518 2.904143 4.970738 5.347413 11.466573 11.522342 11.511584 25.499404 57.408851 57.418590 57.406293 57.406341 57.407720 57.389101 57.384427 57.380332 57.395381 57.381148 105.847843 105.842414 431.541689 8.759695124244D+02 PT1671.300S 2018-03-24T09:15:20.000+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 P O O C C C C C C C C C C H H H H H H H H H H H H H 1.178781 -0.545887 -0.632951 -0.705214 -0.718818 -0.408399 -0.399362 0.333589 -0.339494 -0.399213 -0.203973 -0.195647 -0.256136 0.279812 0.267900 0.285225 0.272306 0.232484 0.235808 0.230710 0.236702 0.305581 0.253796 0.231666 0.229574 0.231160 0.00000 -9.92351 -9.92306 -9.92263 -9.90776 -9.90600 -9.90455 -9.90165 -9.90023 -6.43159 -4.64970 -4.64694 -4.64551 -0.95164 -0.86831 -0.77314 -0.76495 -0.67851 -0.67550 -0.66954 -0.63230 -0.55826 -0.54538 -0.53912 -0.50833 -0.46936 -0.44714 -0.43917 -0.41293 -0.40832 -0.40515 -0.38683 -0.37649 -0.37278 -0.34899 -0.34346 -0.33886 -0.32975 -0.32581 -0.31940 -0.31028 -0.30885 -0.29286 -0.27776 -0.22886 -0.22546 -0.21664 -0.20078 -0.04137 -0.03400 -0.01980 0.00896 0.04184 0.04670 0.08605 0.09639 0.09900 0.10082 0.10835 0.11410 0.12894 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 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0.23038 1.17437 0.81413 0.75169 0.53650 0.90964 0.91181 0.80002 0.07820 0.16055 0.24443 1.17443 0.81414 0.75667 0.52638 0.90328 0.92573 0.76987 0.00781 0.09037 0.23465 1.17443 0.81418 0.75732 0.51301 0.90520 0.92379 0.77088 0.03025 0.08989 0.21517 1.17440 0.81421 0.75345 0.52747 0.92601 0.89710 0.78553 0.15631 -0.01199 0.23157 0.50575 0.21690 0.50576 0.21410 0.50453 0.20418 0.50490 0.22639 0.51277 0.26516 0.51282 0.24984 0.51133 0.25157 0.51305 0.24728 0.50634 0.19379 0.51233 0.24029 0.51553 0.25675 0.51598 0.25717 0.51576 0.25637 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 P O O C C C C C C C C C C H H H H H H H H H H H H H 1.129644 -0.542299 -0.624160 -0.714193 -0.714018 -0.382757 -0.397807 0.353437 -0.358376 -0.381333 -0.203331 -0.194136 -0.254046 0.277349 0.280143 0.291293 0.268719 0.222067 0.237335 0.237107 0.239666 0.299870 0.247384 0.227715 0.226850 0.227874 0.00000 8.04672782e-01 1.46261356e+00 6.50260669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0453 3.7176 1.6528 4.5536 -68.5439 -90.6396 -85.1387 5.4488 -0.6151 -1.9678 12.8968 -9.1989 -3.6979 5.4488 -0.6151 -1.9678 -33.1955 49.0422 -13.6212 -39.1517 14.3171 4.1775 1.0233 3.5241 -2.4940 4.8318 -2887.5551 -746.9623 -393.3833 -19.0869 -92.6986 30.2608 -12.0309 -38.2032 2.3720 -620.6102 -609.9050 -181.5258 -14.5186 -9.9206 -3.7267 0 -879.7676498 5.533E-9 1.358E-5 9.5884708,-6.8391542,-2.7493166,4.0510132,-0.4572747,-1.4630173 C01 [X(C10H13O2P1)] 0.8046728 1.4626136 0.6502607 @ 0.000001544 -0.000051486 -0.000016751 0.000022274 -0.000000832 0.000034701 -0.000002957 0.000046632 0.000006661 -0.000003952 -0.000007623 0.000012545 -0.000004873 -0.000009602 -0.000015544 0.000028243 0.000003244 -0.000007363 -0.000008990 0.000027667 0.000019778 -0.000039318 0.000009224 -0.000013227 0.000013985 -0.000008348 0.000000458 -0.000002428 -0.000001471 -0.000002139 -0.000020098 0.000010310 0.000005137 0.000011078 -0.000000460 -0.000012454 0.000007962 -0.000004755 0.000006790 0.000006496 0.000012403 0.000005868 -0.000001422 0.000007741 -0.000015062 0.000002749 -0.000005198 0.000002057 0.000003600 -0.000009176 0.000007963 -0.000009587 -0.000002179 -0.000000967 -0.000006328 0.000002027 -0.000003112 -0.000002302 -0.000014474 -0.000007183 0.000001513 -0.000015775 -0.000011840 -0.000003948 0.000002261 0.000007893 0.000005684 -0.000001997 -0.000005452 0.000001966 0.000002968 0.000005612 0.000000222 0.000001117 -0.000003214 -0.000001115 0.000007780 -0.000001155 183.07956099999996 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,13.4/rA:26P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000280842 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.07956099999996 0 1 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,13.4/rA:26P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30105.inp" -scrdir="/scratch/" chk=000280842-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 000280842 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 31 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000089 0.000026 0.030499 0.009651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.291577e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 891.6586675010 164 376 164 52 52 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 26 26 26 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 0 183.07956099999996 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,13.4/rA:26P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.785708 0.000000 1.601586 2.874274 0.000000 1.898342 2.888462 3.018450 0.000000 1.879526 2.734572 3.042143 2.815932 0.000000 2.731959 3.713041 4.004068 1.554480 2.519277 0.000000 2.697317 3.301709 4.137532 2.540162 1.548453 1.560420 0.000000 2.816411 1.416536 3.480324 3.571351 4.120576 4.702789 4.564591 0.000000 3.256221 2.489706 3.272537 4.045062 4.909786 5.418835 5.528385 1.417146 0.000000 4.022519 2.401504 4.874969 4.452669 5.028987 5.415080 5.187921 1.414807 2.464669 0.000000 4.642257 3.757612 4.588495 5.194586 6.293677 6.616009 6.808744 2.436382 1.413524 2.826569 0.000000 5.207661 3.703033 5.833319 5.523310 6.388205 6.619936 6.541926 2.440341 2.837232 1.411882 2.444163 0.000000 5.466103 4.237111 5.722990 5.842505 6.932942 7.149092 7.252605 2.822694 2.459933 2.453603 1.414068 1.415367 0.000000 2.484576 3.709390 3.053761 1.100990 3.603381 2.230734 3.462455 4.193239 4.326013 5.172457 5.382249 6.086535 6.180330 0.000000 2.479951 2.771624 3.660352 1.102705 3.496384 2.223774 3.046968 3.120755 3.709944 3.738522 4.680085 4.712712 5.119227 1.796960 0.000000 2.474916 2.697299 3.524511 3.703856 1.100118 3.485563 2.235172 4.098116 5.006176 4.880346 6.358652 6.260692 6.899978 4.561412 4.194853 0.000000 2.452236 3.675156 3.133327 3.350070 1.104034 2.922884 2.214823 5.015258 5.615789 6.037187 7.024370 7.364295 7.796784 3.885500 4.232529 1.802133 0.000000 3.185378 4.512188 4.130385 2.187689 2.850909 1.106662 2.188971 5.538138 6.092344 6.386288 7.326405 7.577058 7.995517 2.410498 3.085687 3.915685 2.823826 0.000000 3.691016 4.387722 5.006790 2.203594 3.485059 1.103796 2.206612 5.229067 6.017162 5.714334 7.090226 6.845700 7.464628 2.783170 2.447328 4.344972 3.949002 1.782040 0.000000 3.045561 3.017881 4.619006 2.875271 2.179439 2.194865 1.105848 4.172868 5.332727 4.519378 6.512521 5.875307 6.751701 3.935889 2.981338 2.458259 3.101188 3.094765 2.484011 0.000000 3.692612 4.335584 5.013810 3.503166 2.200977 2.208570 1.103775 5.632332 6.615567 6.196116 7.904881 7.563998 8.327936 4.313341 4.051011 2.726452 2.491573 2.473970 2.614420 1.785292 0.000000 2.917077 2.746406 2.447159 3.909881 4.677217 5.305362 5.487436 2.182068 1.095133 3.453245 2.190741 3.932046 3.456676 4.008816 3.860908 4.874621 5.194933 5.801604 6.041370 5.509320 6.544220 0.000000 4.264582 2.587570 5.372756 4.601002 4.876302 5.272754 4.842231 2.168875 3.446346 1.094548 3.920875 2.192935 3.454488 5.476886 3.883431 4.628778 5.952251 6.309754 5.471343 4.003099 5.752042 4.342409 0.000000 5.282355 4.651162 4.925743 5.835754 7.029909 7.325763 7.627192 3.427570 2.168950 3.922420 1.095872 3.439033 2.179624 5.841968 5.411650 7.149936 7.654295 7.934859 7.836466 7.431089 8.723536 2.512816 5.016674 0.000000 6.147409 4.571628 6.879617 6.346913 7.178420 7.328739 7.197229 3.431889 3.933076 2.171443 3.439726 1.095865 2.182206 6.960770 5.458138 6.993602 8.201508 8.339872 7.435705 6.414436 8.165624 5.027814 2.523384 4.348488 0.000000 6.533248 5.332117 6.711665 6.835588 8.026118 8.164313 8.319921 3.917907 3.450807 3.445734 2.181842 2.182564 1.095213 7.105515 6.073918 7.991016 8.882939 9.007117 8.428026 7.798341 9.394286 4.361556 4.362841 2.514303 2.517086 0.000000 C10H13O2P 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 0 183.07956099999996 AuxInfo=1/0/N:13,11,12,6,7,9,10,4,5,8,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,6.3,7.3,10.3,11.1,13.4/rA:26P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5s6;s2;s8;s8;s9;s10;s11s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4883243 0.4070060 0.3690148 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= 5886 NPrTT= 29231 LenC2= 5470 LenP2D= 18109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.77D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -879.332360948957 -879.019681652700 0.312679296257 -879.362598793598 -0.342917140898 -879.052005439275 0.310593354322 -879.761406771839 -0.709401332564 -879.764913121647 -0.003506349808 -879.767197273550 -0.002284151903 -879.767527366186 -0.000330092636 -879.767611367636 -0.000084001450 -879.767617974264 -0.000006606628 -879.767647461354 -0.000029487090 -879.767647038840 0.000000422514 -879.767647744673 -0.000000705833 -879.767647789345 -0.000000044672 -879.767647861989 -0.000000072644 -879.767647864505 -0.000000002517 -879.767647864654 -0.000000000149 -879.767647864651 0.000000000003 -879.767647864668 -0.000000000018 -879.767647865 19 8.759695245718e+02 -3.849538312434e+03 1.202142472497e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790937. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.55D+02 8.02D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 7.78D+01 1.71D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 3.18D-01 6.49D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 9.09D-05 8.61D-04. 49 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 1.84D-08 1.67D-05. 6 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 1.24D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 5.17D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 369 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.142 0.177 130.484 10.789 5.998 91.106 276.915 -2.773 287.809 30.019 21.256 153.177 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1037.800S 2018-03-24T09:19:59.000+01:00 -76.45822 -18.78969 -18.73174 -9.96546 -9.92421 -9.92351 -9.92305 -9.92262 -9.90776 -9.90600 -9.90455 -9.90165 -9.90023 -6.43159 -4.64971 -4.64695 -4.64551 -0.95164 -0.86831 -0.77314 -0.76495 -0.67851 -0.67550 -0.66954 -0.63230 -0.55826 -0.54538 -0.53912 -0.50833 -0.46936 -0.44714 -0.43917 -0.41293 -0.40832 -0.40515 -0.38683 -0.37649 -0.37278 -0.34899 -0.34346 -0.33886 -0.32975 -0.32581 -0.31940 -0.31028 -0.30886 -0.29286 -0.27777 -0.22886 -0.22546 -0.21664 -0.20078 -0.04137 -0.03400 -0.01980 0.00896 0.04185 0.04670 0.08605 0.09639 0.09901 0.10082 0.10835 0.11410 0.12894 0.13590 0.14298 0.15445 0.15599 0.16578 0.17336 0.17643 0.18541 0.19690 0.20160 0.21713 0.22320 0.23700 0.24863 0.26098 0.26862 0.27275 0.27707 0.28194 0.29264 0.29827 0.31112 0.32994 0.33939 0.34658 0.35418 0.36024 0.36890 0.36997 0.38799 0.39606 0.40274 0.40945 0.41112 0.41664 0.42877 0.43733 0.45296 0.45917 0.48091 0.49139 0.49811 0.53936 0.55335 0.56896 0.60576 0.61861 0.62730 0.65502 0.68739 0.70724 0.72069 0.75478 0.77076 0.80309 0.84745 0.85495 0.88518 0.90862 0.91773 0.93356 0.94209 0.95835 0.98203 0.99459 1.01531 1.04803 1.06509 1.08465 1.09887 1.11506 1.14618 1.15213 1.17590 1.18768 1.25431 1.27809 1.32658 1.36496 1.47638 1.54710 1.72267 4.69287 4.74663 4.82143 6.35284 22.27216 22.48361 22.52703 22.55658 22.57081 22.62199 22.62990 22.63480 22.66845 22.76999 41.51080 41.55122 166.73573 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 P O O C C C C C C C C C C H H H H H H H H H H H H H 1.129707 -0.542298 -0.624152 -0.714211 -0.714045 -0.382805 -0.397718 0.353437 -0.358448 -0.381323 -0.203314 -0.194150 -0.254055 0.277337 0.280140 0.291293 0.268717 0.222072 0.237338 0.237089 0.239650 0.299915 0.247378 0.227712 0.226852 0.227881 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O C C C C C C C C C C 1.129707 -0.542298 -0.624152 -0.156734 -0.154034 0.076605 0.079021 0.353437 -0.058533 -0.133944 0.024398 0.032702 -0.026174 0.00000 -8.41482968e-01 -1.44052660e+00 6.52906082e-01 1.74142277e+02 1.77215035e-01 1.30484012e+02 1.07890513e+01 5.99787109e+00 9.11059260e+01 -9.2475 -7.6136 -0.0014 -0.0003 0.0013 15.3918 25.8699 34.8757 61.8732 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 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 25.7559 33.5651 61.8193 109.5093 167.2820 197.0810 233.6399 250.8475 257.3428 308.2635 350.9844 409.8690 457.5213 487.2827 496.8617 537.0172 601.8247 620.8395 650.6529 689.3082 695.2058 763.3685 771.9584 823.4971 840.2823 861.0420 867.6181 876.7779 913.2574 970.6792 977.2666 982.4107 984.3995 988.9879 1014.5794 1021.9487 1059.0198 1077.6054 1086.4855 1126.0544 1165.5868 1176.3098 1195.2897 1199.6166 1201.6120 1259.4758 1266.3218 1312.5815 1317.9602 1328.2920 1378.3136 1420.9294 1429.2475 1440.7513 1462.8944 1469.2162 1472.3727 1590.0530 1603.4589 3003.1515 3010.4717 3036.7073 3038.7843 3069.0508 3080.2495 3120.1503 3126.8412 3127.9710 3136.9523 3152.0625 3160.4125 3170.9011 4.0811 4.2516 3.1223 4.4277 3.6124 3.0858 7.1520 2.3929 2.6464 5.9764 5.7048 2.9705 5.8892 3.4354 2.5479 5.2921 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