Gaussian 09 GINC-KIMIK2034 CBGUSER 000080709 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 294.24009999999987 0 1 AuxInfo=1/0/N:17,19,14,15,18,11,16,13,10,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s9s10;s1;s11s13;s10;s2s15;s11;s12s13;s16s17;s14;s15;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2776.inp" -scrdir="/scratch/" chk=000080709.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000080709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 17 17 18 19 3 5 6 13 4 7 8 16 27 28 12 25 26 11 12 15 14 17 18 14 18 20 16 21 19 19 22 23 24 1.6349 1.4556 1.4545 1.7463 1.6348 1.4556 1.4545 1.7464 0.9861 0.9861 1.4166 1.0122 1.0082 1.4152 1.4044 1.4043 1.4044 1.4045 1.3951 1.3951 1.3917 1.0882 1.3952 1.085 1.3916 1.3952 1.0881 1.0874 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 12 12 25 11 11 12 10 10 14 9 9 10 1 1 14 11 11 13 10 10 16 2 2 15 11 11 19 12 12 13 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 5 6 13 6 13 13 7 8 16 8 16 16 27 28 25 26 26 12 15 15 14 17 17 10 18 18 14 18 18 13 20 20 16 21 21 15 19 19 19 22 22 13 23 23 17 24 24 106.9535 108.0893 105.2147 120.6709 107.9833 106.9403 106.958 108.0949 105.2145 120.67 107.9793 106.9354 115.3811 115.3812 119.0356 122.4926 118.4715 119.2691 119.2788 121.4521 119.2821 119.2718 121.446 121.583 117.7343 120.6828 119.9531 119.9975 120.0491 120.6744 119.1744 120.1496 120.6809 121.3596 117.9569 120.0243 119.9311 120.0445 120.676 120.5411 118.7828 120.0424 119.5412 120.4149 120.0479 121.3669 118.5835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 13 3 3 5 5 6 6 7 8 16 4 4 7 7 8 8 25 25 26 26 12 12 15 15 11 11 15 15 11 11 12 12 10 10 17 17 10 10 14 14 9 9 10 10 1 1 18 18 1 1 14 14 10 10 21 21 2 2 15 15 11 11 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 13 13 13 13 13 13 4 4 4 16 16 16 16 16 16 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 27 27 27 14 18 14 18 14 18 28 28 28 15 19 15 19 15 19 10 18 10 18 14 17 14 17 9 18 9 18 16 21 16 21 13 20 13 20 19 22 19 22 13 23 13 23 11 20 11 20 12 23 12 23 2 19 2 19 17 24 17 24 16 24 16 24 -52.8555 175.8 61.815 90.005 -90.1806 -156.0418 23.7726 -24.7799 155.0345 -52.8567 175.7929 61.8111 -90.0822 90.0044 23.8741 -156.0393 155.1288 -24.7846 179.9673 -0.0512 -0.2433 179.7382 -0.008 -180.0 179.9999 0.0079 179.9838 0.0029 -0.0242 179.9949 -0.0109 179.3898 179.9971 -0.6022 0.0064 -179.5208 179.9982 0.471 0.0018 -179.9006 -179.99 0.1076 -179.9777 -0.4121 0.004 179.5695 179.8147 -0.6627 0.0004 179.523 -179.8198 0.6184 -0.0056 -179.5674 -179.9091 0.0042 0.6702 -179.4165 179.919 -0.5662 0.0056 179.5204 -0.0086 -179.5368 179.8954 0.3673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49879 LenC2= 8260 LenP2D= 26345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.84D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00189 0.00245 0.00760 0.01467 0.01475 0.01767 0.01788 0.01970 0.01986 0.02001 0.02040 0.02087 0.02094 0.02097 0.02107 0.02154 0.02160 0.02170 0.02182 0.02250 0.09557 0.10687 0.11514 0.12340 0.13175 0.15846 0.15891 0.15953 0.15995 0.16000 0.16007 0.16009 0.16026 0.16048 0.16224 0.18504 0.19220 0.20818 0.22474 0.23526 0.23559 0.23922 0.24437 0.24523 0.24865 0.25009 0.25126 0.25537 0.28989 0.29849 0.30808 0.35035 0.35053 0.35132 0.35252 0.35436 0.38566 0.41542 0.41891 0.42915 0.43668 0.44659 0.45053 0.45607 0.45625 0.45762 0.45917 0.46319 0.46563 0.46770 0.50217 0.50530 0.50631 0.59295 0.92259 0.93301 0.93825 RFO step: Lambda=-8.32476809D-08. 1 2 3 0.00142485 0.00000131 0.00000000 0.00000090 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.51032 3.05847 3.05494 3.54548 3.51042 3.05979 3.05603 3.53111 1.89295 1.89299 2.61455 1.92131 1.91836 2.74532 2.75274 2.69895 2.70271 2.71348 2.66939 2.62127 2.65929 2.06647 2.62280 2.06965 2.67924 2.63466 2.06923 2.06888 2.06626 1.89278 1.89680 1.66655 2.10614 1.92131 1.92849 1.90301 1.88659 1.67035 2.10858 1.90817 1.93588 1.87708 1.87831 2.09622 2.13719 2.04978 2.09071 2.06652 2.12589 2.09794 2.08646 2.09875 2.11607 2.09315 2.07396 2.05365 2.03306 2.19636 2.03894 2.12098 2.12316 2.07568 2.14420 2.06317 2.04350 2.06691 2.17269 2.12135 2.06948 2.09235 2.06843 2.12014 2.09445 2.04362 2.10749 2.13196 1.16918 -1.14999 -3.13640 1.58161 -1.57508 -2.74789 0.37860 -0.37830 2.74819 1.31601 -1.00634 -2.99971 -1.71207 1.44279 0.25110 -2.87723 2.61882 -0.50951 -3.13952 0.00024 -0.00010 3.13966 -0.00991 3.14127 -3.14014 0.01105 -3.13477 0.00863 -0.00495 3.13846 -0.01009 -3.13373 -3.14007 0.01947 0.00588 3.13139 3.13781 -0.01986 -0.00734 3.13611 -3.13933 0.00411 3.13982 0.01855 -0.00355 -3.12482 3.12420 -0.00130 -0.00072 -3.12621 -3.12552 -0.00394 -0.00043 3.12115 -3.12190 0.00555 0.00259 3.13003 3.12573 0.00030 -0.00154 -3.12697 0.00243 3.12762 -3.14104 -0.01586 -0.00003 -0.00009 0.00014 -0.00003 -0.00007 -0.00006 0.00011 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00005 0.00002 -0.00003 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 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00009 -0.00001 0.00002 -0.00023 -0.00008 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00007 0.00006 -0.00002 -0.00004 0.00001 0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00011 0.00001 0.00015 0.00011 0.00004 -0.00019 0.00019 -0.00028 0.00014 0.00004 -0.00019 0.00013 0.00014 0.00005 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 0.00000 -0.00006 0.00014 -0.00008 0.00007 0.00002 -0.00009 0.00004 -0.00006 0.00002 0.00002 0.00006 -0.00009 0.00000 0.00004 -0.00005 0.00005 -0.00009 0.00004 0.00007 0.00000 -0.00007 -0.00068 -0.00075 -0.00061 0.00155 0.00150 0.00150 0.00145 0.00152 0.00147 0.00213 0.00216 0.00203 -0.00095 -0.00093 -0.00074 -0.00071 -0.00074 -0.00071 -0.00015 -0.00020 -0.00021 -0.00025 0.00004 0.00002 0.00001 -0.00001 -0.00007 -0.00003 -0.00004 0.00001 -0.00012 -0.00012 -0.00016 -0.00015 0.00000 0.00008 0.00003 0.00010 0.00012 0.00001 0.00010 -0.00002 0.00002 -0.00003 -0.00003 -0.00007 -0.00011 -0.00019 -0.00007 -0.00014 0.00013 0.00017 0.00008 0.00012 0.00019 0.00016 0.00018 0.00016 -0.00008 -0.00016 -0.00006 -0.00014 -0.00009 -0.00001 0.00003 0.00011 0.00001 -0.00005 0.00013 -0.00011 -0.00007 -0.00002 0.00011 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00003 -0.00005 0.00005 -0.00008 0.00009 0.00001 -0.00006 0.00001 -0.00007 -0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00006 0.00004 0.00010 -0.00006 -0.00001 -0.00005 0.00000 -0.00003 0.00002 0.00049 0.00050 0.00047 -0.00124 -0.00125 -0.00117 -0.00118 -0.00120 -0.00121 -0.00014 0.00000 -0.00024 -0.00010 0.00010 0.00004 0.00007 0.00002 0.00006 -0.00008 0.00008 -0.00005 0.00019 -0.00026 0.00016 -0.00028 -0.00006 -0.00008 0.00000 -0.00002 -0.00019 0.00016 -0.00025 0.00011 -0.00011 -0.00012 0.00003 0.00001 0.00005 0.00007 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00026 -0.00024 0.00017 0.00018 0.00009 0.00003 0.00007 0.00002 0.00015 0.00020 -0.00021 -0.00015 -0.00019 -0.00014 0.00013 -0.00009 -0.00030 -0.00010 0.00010 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00005 -0.00003 -0.00007 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00001 0.00017 0.00014 0.00007 -0.00025 0.00024 -0.00036 0.00023 0.00005 -0.00025 0.00014 0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00000 -0.00010 0.00018 -0.00008 0.00007 0.00005 -0.00011 0.00004 -0.00001 -0.00003 0.00002 0.00007 -0.00009 0.00001 0.00003 -0.00004 0.00004 -0.00010 0.00006 0.00006 0.00003 -0.00009 -0.00063 -0.00072 -0.00052 0.00149 0.00149 0.00145 0.00145 0.00149 0.00149 0.00262 0.00265 0.00250 -0.00219 -0.00218 -0.00190 -0.00189 -0.00194 -0.00193 -0.00030 -0.00020 -0.00045 -0.00035 0.00014 0.00006 0.00008 0.00000 -0.00002 -0.00011 0.00005 -0.00005 0.00007 -0.00037 0.00001 -0.00044 -0.00006 -0.00001 0.00002 0.00007 -0.00007 0.00017 -0.00015 0.00009 -0.00009 -0.00015 0.00000 -0.00006 -0.00006 -0.00012 -0.00006 -0.00011 0.00010 0.00015 0.00009 0.00014 -0.00007 -0.00008 0.00035 0.00034 0.00001 -0.00013 0.00002 -0.00012 0.00006 0.00020 -0.00018 -0.00004 3.51013 3.05833 3.05506 3.54539 3.51012 3.05969 3.05613 3.53109 1.89294 1.89299 2.61454 1.92131 1.91836 2.74537 2.75279 2.69892 2.70265 2.71349 2.66939 2.62131 2.65930 2.06648 2.62281 2.06966 2.67927 2.63464 2.06924 2.06888 2.06627 1.89266 1.89679 1.66672 2.10628 1.92137 1.92825 1.90325 1.88623 1.67058 2.10863 1.90791 1.93603 1.87714 1.87828 2.09622 2.13719 2.04978 2.09067 2.06655 2.12591 2.09795 2.08640 2.09880 2.11608 2.09314 2.07397 2.05355 2.03325 2.19628 2.03900 2.12102 2.12304 2.07572 2.14420 2.06314 2.04352 2.06697 2.17261 2.12136 2.06951 2.09231 2.06847 2.12004 2.09450 2.04368 2.10752 2.13187 1.16855 -1.15070 -3.13691 1.58311 -1.57359 -2.74644 0.38005 -0.37681 2.74968 1.31863 -1.00368 -2.99721 -1.71426 1.44061 0.24920 -2.87912 2.61689 -0.51143 -3.13982 0.00004 -0.00055 3.13931 -0.00977 3.14134 -3.14006 0.01105 -3.13479 0.00852 -0.00490 3.13841 -0.01002 -3.13411 -3.14007 0.01903 0.00582 3.13139 3.13783 -0.01979 -0.00741 3.13628 -3.13948 0.00420 3.13973 0.01840 -0.00355 -3.12488 3.12413 -0.00141 -0.00078 -3.12633 -3.12542 -0.00379 -0.00034 3.12130 -3.12197 0.00546 0.00294 3.13037 3.12573 0.00017 -0.00152 -3.12708 0.00249 3.12781 -3.14122 -0.01590 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000021 0.009196 0.001425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135039e-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 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 12 13 13 14 15 15 16 17 17 18 19 3 5 6 13 4 7 8 16 27 28 12 25 26 11 12 15 14 17 18 14 18 20 16 21 19 19 22 23 24 1.8576 1.6185 1.6166 1.8762 1.8576 1.6192 1.6172 1.8686 1.0017 1.0017 1.3836 1.0167 1.0152 1.4528 1.4567 1.4282 1.4302 1.4359 1.4126 1.3871 1.4072 1.0935 1.3879 1.0952 1.4178 1.3942 1.095 1.0948 1.0934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 12 12 25 11 11 12 10 10 14 9 9 10 1 1 14 11 11 13 10 10 16 2 2 15 11 11 19 12 12 13 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 5 6 13 6 13 13 7 8 16 8 16 16 27 28 25 26 26 12 15 15 14 17 17 10 18 18 14 18 18 13 20 20 16 21 21 15 19 19 19 22 22 13 23 23 17 24 24 108.448 108.6786 95.4862 120.6728 110.0827 110.4945 109.0346 108.0935 95.7039 120.8126 109.33 110.918 107.5485 107.6195 120.1043 122.4518 117.4438 119.7889 118.403 121.8048 120.2031 119.5451 120.2495 121.2419 119.9286 118.8294 117.6656 116.486 125.842 116.8224 121.5231 121.648 118.9274 122.8539 118.211 117.0841 118.425 124.4861 121.5446 118.5726 119.8827 118.512 121.4748 120.0029 117.0907 120.7503 122.1522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 13 3 3 5 5 6 6 7 8 16 4 4 7 7 8 8 25 25 26 26 12 12 15 15 11 11 15 15 11 11 12 12 10 10 17 17 10 10 14 14 9 9 10 10 1 1 18 18 1 1 14 14 10 10 21 21 2 2 15 15 11 11 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 3 3 3 13 13 13 13 13 13 4 4 4 16 16 16 16 16 16 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 27 27 27 14 18 14 18 14 18 28 28 28 15 19 15 19 15 19 10 18 10 18 14 17 14 17 9 18 9 18 16 21 16 21 13 20 13 20 19 22 19 22 13 23 13 23 11 20 11 20 12 23 12 23 2 19 2 19 17 24 17 24 16 24 16 66.989 -65.8893 -179.7024 90.6199 -90.2455 -157.4426 21.692 -21.675 157.4596 75.4015 -57.6589 -171.8705 -98.0942 82.6658 14.3869 -164.8531 150.0474 -29.1926 -179.8815 0.0137 -0.0058 179.8895 -0.5678 179.9818 -179.9165 0.6331 -179.6092 0.4944 -0.2834 179.8202 -0.5781 -179.5496 -179.913 1.1155 0.3367 179.4156 179.7832 -1.1379 -0.4205 179.6858 -179.8706 0.2357 179.8987 1.063 -0.2035 -179.0392 179.0033 -0.0743 -0.0412 -179.1188 -179.0789 -0.2256 -0.0245 178.8289 -178.8714 0.3177 0.1481 179.3373 179.0909 0.0171 -0.0881 -179.162 0.1394 179.1992 -179.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.24009999999987 AuxInfo=1/0/N:17,19,14,15,18,11,16,13,10,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s9s10;s1;s11s13;s10;s2s15;s11;s12s13;s16s17;s14;s15;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.491572 0.000000 1.634926 9.057287 0.000000 9.055702 1.634834 9.863014 0.000000 1.455593 9.212637 2.485881 9.663922 0.000000 1.454514 8.844287 2.503066 9.307568 2.528702 0.000000 8.870496 1.455618 9.340134 2.485895 9.448913 9.435749 0.000000 9.187947 1.454475 9.636454 2.503047 10.070612 9.401348 2.528678 0.000000 5.124951 5.373916 5.729765 5.909851 5.117161 6.196412 5.017871 6.603990 0.000000 4.554856 4.038653 5.229985 4.722014 5.191618 5.168352 4.334334 4.977505 2.462335 0.000000 4.037939 4.554915 4.721438 5.228745 4.998054 4.310249 5.192410 5.168384 3.743757 1.415210 0.000000 4.022427 5.174072 4.708477 5.777581 4.322773 4.958532 5.180543 6.236249 1.416614 1.404409 2.432826 0.000000 1.746325 6.768377 2.687231 7.363374 2.595765 2.577883 7.128290 7.526290 3.689644 2.808535 2.432645 2.413994 0.000000 2.725583 5.959245 3.492626 6.581509 3.847319 2.925923 6.553300 6.534960 4.204603 2.432986 1.404407 2.788754 1.395101 0.000000 5.959064 2.726664 6.582838 3.494336 6.558907 6.528122 2.948132 3.830311 2.879087 1.404292 2.432846 2.450006 4.212756 3.712107 0.000000 6.767929 1.746397 7.363832 2.687212 7.549744 7.102629 2.595780 2.577833 4.274203 2.432681 2.808519 3.723821 5.060487 4.212857 1.395166 0.000000 5.173031 4.021879 5.776111 4.705883 6.255862 5.156677 4.979797 4.299452 4.895015 2.432925 1.404484 3.712127 3.723820 2.450100 2.788720 2.413996 0.000000 2.723355 6.438113 3.492462 7.018657 2.945536 3.826608 6.540255 7.398798 2.406806 2.432784 2.808457 1.395142 1.391702 2.414040 3.723792 4.865408 4.212871 0.000000 6.437242 2.722445 7.017848 3.489843 7.420273 6.515396 3.843900 2.923774 5.107754 2.808458 2.432786 4.212795 4.865374 3.723877 2.413959 1.391608 1.395163 5.060527 0.000000 2.871177 6.566708 3.537487 7.170401 4.186701 2.558421 7.308969 6.955521 5.292680 3.416621 2.155545 3.876892 2.157626 1.088160 4.585112 4.844254 2.679091 3.400785 4.069079 0.000000 6.597137 2.832354 7.202805 3.503302 7.014875 7.309185 2.538745 4.136075 2.568064 2.176067 3.427965 2.715389 4.873013 4.604143 1.085044 2.131475 3.873214 4.104580 3.382556 5.549894 0.000000 5.273774 4.865374 5.827801 5.484905 6.491051 4.979089 5.931405 4.900404 5.866189 3.425642 2.170151 4.598769 4.092214 2.702699 3.876593 3.391263 1.088064 4.863686 2.142940 2.472190 4.960829 0.000000 2.873380 7.323651 3.543122 7.869979 2.578465 4.174314 7.283143 8.352368 2.608773 3.413283 3.895817 2.150546 2.156744 3.402387 4.597828 5.829208 5.300192 1.087399 6.119519 4.302967 4.795982 5.936489 0.000000 7.311778 2.888519 7.857810 3.554505 8.363999 7.245529 4.202387 2.577125 6.174570 3.894565 3.405633 5.298784 5.820464 4.587256 3.407579 2.165770 2.139377 6.114642 1.086356 4.743307 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74092 1.22756 0.97490 1.00643 1.16459 0.36125 1.80057 1.80127 1.79697 0.20784 0.20668 0.20882 0.76254 0.77211 0.71082 0.44135 0.23310 0.41198 0.74092 1.22756 0.97489 1.00645 1.16496 0.35708 1.80058 1.80128 1.79698 0.20785 0.20666 0.20882 0.76255 0.77213 0.71095 0.44484 0.22623 0.41427 1.13234 0.85941 0.94020 0.94545 1.29794 1.15630 1.00928 0.54309 0.40347 0.29022 1.13234 0.85941 0.94032 0.94511 1.25053 1.20209 1.01091 0.51815 0.42563 0.29192 1.13255 0.85903 0.96065 1.00835 1.18798 1.04063 1.17498 0.42201 0.33457 0.41590 1.13259 0.85898 0.96547 1.01525 1.25370 0.99601 1.14433 0.46257 0.28890 0.39905 1.13255 0.85903 0.95998 1.00929 1.23815 0.99237 1.17409 0.46409 0.29684 0.41586 1.13259 0.85898 0.96573 1.01647 1.20619 1.04074 1.14618 0.42367 0.32437 0.39953 1.15903 0.83141 0.81014 0.76746 0.98882 0.94401 1.21891 0.23738 0.19942 0.55574 1.17419 0.81373 0.75362 0.40008 0.92579 0.93157 0.81914 -0.15235 -0.14917 0.21130 1.17428 0.81372 0.76153 0.38614 0.94402 0.93021 0.77391 -0.16790 -0.35421 0.20095 1.17437 0.81385 0.76625 0.32148 0.95138 0.84513 0.78336 -0.17001 -0.07435 0.17954 1.17423 0.81384 0.74733 0.56757 0.86321 0.96116 0.84704 -0.06967 0.08464 0.25558 1.17427 0.81393 0.74414 0.58693 0.91322 0.95601 0.77915 0.03581 0.24071 0.21296 1.17430 0.81388 0.74763 0.55362 0.92852 0.95195 0.75716 -0.03223 0.18957 0.22846 1.17421 0.81383 0.74417 0.58870 0.86067 0.95862 0.85778 -0.06393 0.09164 0.25121 1.17435 0.81394 0.75411 0.56872 0.92656 0.95316 0.74830 0.10729 0.15721 0.23043 1.17421 0.81403 0.73896 0.56565 0.92312 0.93411 0.81622 0.05327 0.20102 0.24500 1.17434 0.81398 0.75261 0.54898 0.94915 0.93680 0.74750 0.02321 0.07989 0.20237 0.51060 0.19665 0.51838 0.23495 0.51587 0.21563 0.51201 0.20969 0.51094 0.19793 0.49455 0.17680 0.49801 0.17265 0.47027 0.13050 0.47050 0.13080 -0.0956 4.8023 0.0482 4.8035 -189.5214 -111.2834 -125.7550 -6.6163 -23.1968 -0.8101 -47.3348 30.9032 16.4316 -6.6163 -23.1968 -0.8101 -31.6345 41.2090 0.2099 4.3923 69.4289 12.2895 -2.6751 12.5251 -2.4865 -29.7631 -10712.7119 -957.3254 -325.1385 -73.6433 -401.7281 -110.6869 -6.5482 -54.4682 -2.5496 -1803.3132 -1492.4497 -286.6457 8.5142 -55.9907 -9.6660 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 0 294.24009999999987 AuxInfo=1/0/N:17,19,14,15,18,11,16,13,10,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s9s10;s1;s11s13;s10;s2s15;s11;s12s13;s16s17;s14;s15;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.687832 0.000000 1.857580 9.068653 0.000000 9.110708 1.857635 9.829016 0.000000 1.618473 9.532307 2.823615 9.859170 0.000000 1.616603 9.192633 2.826210 9.458488 2.811107 0.000000 9.133787 1.619171 9.429675 2.834513 9.779619 9.881512 0.000000 9.555652 1.617182 9.774218 2.816393 10.577728 9.909947 2.814169 0.000000 5.218409 5.479121 5.694457 6.076196 5.267260 6.485932 5.078969 6.860497 0.000000 4.662866 4.131702 5.194210 4.767536 5.416418 5.455089 4.482211 5.247862 2.475233 0.000000 4.130648 4.659784 4.695350 5.199039 5.238003 4.552334 5.405861 5.452140 3.789274 1.452761 0.000000 4.128583 5.305010 4.688393 5.892835 4.504979 5.265993 5.311033 6.538848 1.383560 1.456688 2.516973 0.000000 1.876187 6.833167 2.763527 7.314896 2.867908 2.873557 7.260566 7.764213 3.691972 2.787020 2.399993 2.423521 0.000000 2.803730 6.089948 3.500832 6.558663 4.090324 3.141594 6.790378 6.835187 4.279553 2.499306 1.430215 2.896108 1.387119 0.000000 6.090577 2.789181 6.552031 3.577272 6.805641 6.828834 3.069834 4.064118 2.927156 1.428225 2.474722 2.520853 4.214565 3.787292 0.000000 6.845877 1.868583 7.277952 2.762677 7.762497 7.327658 2.848909 2.874833 4.313345 2.425659 2.791345 3.773215 5.009048 4.221519 1.387927 0.000000 5.287004 4.120250 5.765175 4.623865 6.527400 5.384832 5.233068 4.572319 4.970649 2.495926 1.435913 3.825911 3.723891 2.485255 2.840229 2.398811 0.000000 2.802743 6.568551 3.495032 7.093162 3.114445 4.101981 6.692515 7.699680 2.420702 2.470178 2.859694 1.412582 1.407234 2.488052 3.789994 4.895145 4.295527 0.000000 6.559849 2.832644 6.991479 3.438811 7.697075 6.752909 4.129135 3.207447 5.207587 2.882682 2.469884 4.339130 4.869871 3.768548 2.482907 1.417792 1.394200 5.155306 0.000000 2.924791 6.723451 3.575508 7.131425 4.409716 2.699264 7.589366 7.284280 5.372378 3.500581 2.208335 3.989143 2.170641 1.093528 4.679721 4.878385 2.742780 3.470907 4.133219 0.000000 6.766245 2.843559 7.198068 3.651363 7.288445 7.652841 2.529549 4.296967 2.661836 2.221819 3.491904 2.808221 4.915529 4.711062 1.095212 2.136111 3.933157 4.207943 3.447936 5.669394 0.000000 5.344997 4.991871 5.799744 5.393985 6.729081 5.132743 6.220669 5.199218 5.929272 3.480468 2.182849 4.696729 4.069231 2.694067 3.935136 3.402318 1.094990 4.921150 2.159634 2.491947 5.028126 0.000000 2.885599 7.492951 3.535555 7.997120 2.629923 4.377483 7.463465 8.683391 2.687692 3.478668 3.953197 2.192922 2.172481 3.456994 4.704500 5.895357 5.389104 1.094802 6.234805 4.341606 4.954876 5.988801 0.000000 7.468325 2.951413 7.861952 3.444330 8.675074 7.509739 4.461559 2.801927 6.271273 3.975473 3.472483 5.432086 5.856884 4.665177 3.460370 2.188829 2.182176 6.227864 1.093420 4.851568 4.323146 2.521794 7.312652 0.000000 5.264682 6.464072 5.717320 7.024056 5.020847 6.661020 5.961877 7.855729 1.016714 3.396039 4.602319 2.087837 4.017055 4.861402 3.943837 5.329716 5.869375 2.621041 6.195309 5.933115 3.627421 6.777371 2.451247 7.267387 0.000000 6.156685 4.843079 6.595938 5.473895 6.268986 7.355043 4.238379 6.286619 1.015150 2.711813 4.151023 2.109994 4.528433 4.907614 2.628505 3.978105 5.126075 3.356012 5.086095 5.992755 2.011546 6.164155 3.701724 6.088098 1.736548 0.000000 2.361377 10.062337 1.001707 10.805349 3.043231 3.038206 10.429951 10.742041 6.597776 6.185062 5.649204 5.639236 3.665832 4.394569 7.550596 8.265501 6.674532 4.388714 7.932954 4.329174 8.191178 6.622256 4.286466 8.773597 6.537676 7.523214 0.000000 10.112187 2.362373 10.812026 1.001730 10.850605 10.449433 3.122187 2.965873 6.929613 5.736797 6.182820 6.835951 8.313098 7.549715 4.492604 3.659190 5.547131 8.065841 4.300316 8.102288 4.449839 6.267957 8.952053 4.140280 7.857512 6.253988 11.791074 0.000000 0.8286993 0.1277277 0.1176339 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= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49879 LenC2= 8125 LenP2D= 25680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.46D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -1686.05381455424 -1686.35250310301 -0.298688548768 -1686.63597201234 -0.283468909337 -1684.31352600868 2.322446003661 -1686.75022654159 -2.436700532903 -1686.86973438538 -0.119507843795 -1686.97881295226 -0.109078566880 -1686.98201477024 -0.003201817975 -1686.98309479545 -0.001080025215 -1686.98321366356 -0.000118868111 -1686.98321761774 -0.000003954176 -1686.98321980445 -0.000002186715 -1686.98302531079 0.000194493663 -1686.98302530064 0.000000010149 -1686.98302537257 -0.000000071933 -1686.98302559691 -0.000000224336 -1686.98302561559 -0.000000018684 -1686.98302561607 -0.000000000476 -1686.98302561615 -0.000000000081 -1686.98302561617 -0.000000000016 -1686.98302561615 0.000000000016 -1686.98302562 21 1.684253066733e+03 -7.449067484790e+03 2.340817939427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.76059079e-02 1.88936230e+00 1.89762724e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.069742291 0.012256539 0.030614855 -0.069686152 -0.012106150 -0.030725352 -0.020406051 -0.017441665 0.082207703 0.025324298 -0.008542959 -0.082472971 -0.077081386 0.137063081 -0.065165581 -0.025749532 -0.148062703 -0.057374769 0.023693133 0.155593139 0.066531421 0.076411188 -0.130033939 0.056166784 -0.008344441 -0.023033444 -0.000630575 0.016943910 -0.000273490 0.001404784 -0.010401156 -0.003692870 -0.001206410 -0.006464243 0.053896165 -0.000126453 0.057316099 -0.006813018 0.006918517 -0.020223828 -0.011513166 0.000762370 0.017924362 0.000851045 -0.002171302 -0.050852522 0.010702097 -0.007081540 0.018033825 -0.010180829 0.000894734 -0.005772592 0.013528010 0.002959671 -0.010467406 -0.028061915 -0.001737259 -0.003088042 -0.004027610 -0.001223368 0.003247022 0.006130629 0.002163319 -0.003355925 -0.003517108 -0.000198814 -0.004528111 0.003762090 -0.002246418 0.006315038 -0.002076063 0.001287043 -0.001535102 0.003251681 -0.000306731 0.004774040 0.002186991 0.000836391 -0.001945033 0.004925825 0.003136696 0.000176312 0.005229639 -0.003216743 0.155593139 0.042210311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1687.13499552281 -1687.13505893157 -0.000063408751 -1687.13505336224 0.000005569322 -1687.13505956694 -0.000006204697 -1687.13509695763 -0.000037390687 -1687.13509628577 0.000000671856 -1687.13509704282 -0.000000757051 -1687.13509709226 -0.000000049436 -1687.13509731310 -0.000000220841 -1687.13509731574 -0.000000002640 -1687.13509731595 -0.000000000211 -1687.13509731610 -0.000000000150 -1687.13509731614 -0.000000000036 -1687.13509731610 0.000000000042 -1687.13509732 14 1.681071618066e+03 -7.299148209699e+03 2.269073499480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 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 -88.335232 -88.330629 -18.816234 -18.812372 -18.799086 -18.798883 -18.795069 -18.794735 -14.053247 -10.004871 -9.989424 -9.986150 -9.968939 -9.967495 -9.966597 -9.958692 -9.953263 -9.948288 -9.946869 -7.925756 -7.921166 -5.945352 -5.944429 -5.942873 -5.940764 -5.939880 -5.938239 -1.018035 -1.013896 -0.931832 -0.927958 -0.915097 -0.910964 -0.892671 -0.840741 -0.807510 -0.748644 -0.743098 -0.706228 -0.686601 -0.644706 -0.620546 -0.590031 -0.585490 -0.536728 -0.522119 -0.505739 -0.498423 -0.490960 -0.484966 -0.470787 -0.454560 -0.449714 -0.439549 -0.427481 -0.422961 -0.409882 -0.406155 -0.394145 -0.388085 -0.378466 -0.364365 -0.357658 -0.352923 -0.330832 -0.300024 -0.296061 -0.291393 -0.286515 -0.282217 -0.275932 -0.275181 -0.271806 -0.269724 -0.268055 -0.260578 -0.256447 -0.213084 -0.137592 -0.130609 -0.115681 -0.098493 -0.077783 -0.051582 -0.039429 -0.020042 -0.016018 -0.001424 0.003636 0.016920 0.018572 0.037667 0.040639 0.063868 0.088594 0.092656 0.099394 0.116660 0.126527 0.148712 0.159957 0.164468 0.194989 0.201297 0.206788 0.211688 0.227979 0.246740 0.264015 0.264657 0.269215 0.283861 0.296802 0.307708 0.310692 0.317591 0.329600 0.335556 0.340576 0.354014 0.354994 0.358141 0.367191 0.370592 0.379139 0.382695 0.387395 0.390315 0.409383 0.423620 0.424236 0.450414 0.462665 0.477042 0.482396 0.492605 0.497660 0.500217 0.518125 0.537312 0.544809 0.565166 0.579836 0.581671 0.584542 0.589822 0.595719 0.606583 0.607608 0.610527 0.626912 0.639006 0.675514 0.686680 0.692932 0.713998 0.720217 0.724041 0.759328 0.761270 0.772589 0.776913 0.778584 0.783694 0.790196 0.809055 0.814037 0.826888 0.836701 0.857284 0.861055 0.878143 0.915096 0.940353 0.955533 0.960505 0.980414 1.012879 1.019655 1.032945 1.075867 1.086146 1.101362 1.147900 1.155443 1.185390 1.267487 1.270036 1.290584 1.311849 1.351103 1.378047 1.391742 1.406105 1.411948 1.576671 1.585517 4.993674 4.998683 5.034517 5.040634 5.068057 5.078135 7.278777 7.337354 22.219003 22.432651 22.520793 22.535655 22.578367 22.638706 22.676555 22.704470 22.732400 22.754891 31.451540 41.339296 41.344436 41.395469 41.402811 41.435117 41.438701 191.507636 191.576929 121.098349 121.098337 29.119288 29.119310 29.118381 29.118329 29.118300 29.118349 22.046464 15.956243 15.952417 15.952585 15.953340 15.953635 15.952946 15.954212 15.954013 15.953181 15.952886 18.407962 18.407944 17.470557 17.476542 17.477173 17.470523 17.476476 17.477201 2.581602 2.583397 2.776951 2.777366 2.867894 2.869325 1.818066 1.596504 1.647972 1.839169 1.741606 1.734706 2.398887 2.625837 1.565034 1.585099 1.892767 1.511323 1.694362 1.542424 1.570622 2.232501 2.359869 1.504835 1.725775 1.818340 1.623640 2.063751 2.473794 1.687269 1.000275 1.419238 2.062888 2.262335 1.984199 1.151507 1.461043 1.212602 2.185063 2.187629 2.091910 2.179660 2.025886 2.089114 1.729343 1.988767 2.004864 2.206726 2.469896 2.478499 1.478740 2.990123 3.377070 2.230003 1.696627 2.841053 2.696959 1.864668 2.788458 2.846511 2.970150 2.992243 1.977391 1.574391 1.485033 1.483132 1.289930 1.290094 1.857463 1.360282 1.498759 1.547593 1.459039 1.475949 1.913401 1.252797 1.180970 1.189749 1.528723 1.302880 1.755070 1.412331 1.442450 1.427968 1.549344 1.785077 1.902296 1.635606 1.532149 2.032497 1.918994 2.087852 2.435987 1.795571 1.693076 2.199990 1.673167 2.275689 2.162576 2.101050 2.161651 2.365387 2.184461 2.121343 2.190370 2.355217 2.467621 1.725191 2.590411 2.225454 2.402457 2.599156 2.745116 2.103979 2.410500 2.473494 2.639235 2.660452 2.420429 2.496202 2.829798 2.984401 2.762285 2.577873 2.459527 2.673868 2.416526 2.527150 2.704185 2.557409 2.605504 2.519794 2.518355 2.580000 2.686865 2.571866 2.488365 2.667392 2.774941 2.624328 2.597125 2.947032 2.625549 2.801745 2.803036 3.208656 2.886032 3.017439 2.961228 3.045619 3.029478 2.891003 3.149272 3.066140 2.980529 2.964317 2.965240 2.905632 2.796351 3.827132 3.818988 4.121962 3.454232 3.278147 4.463286 4.171551 3.207965 3.969859 4.816708 4.780364 13.806426 13.805450 13.878699 13.877014 13.877282 13.877682 29.699722 29.737947 57.409817 57.405659 57.409268 57.401063 57.411893 57.406417 57.402411 57.395816 57.394923 57.379213 80.071213 105.861261 105.861084 105.855675 105.855088 105.852816 105.852859 495.301160 495.377438 1.681071618066D+03 PT5701.700S 2017-06-11T21:04:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O N C C C C C C C C C C H H H H H H H H H 1.170283 1.174992 -0.577705 -0.576423 -0.536652 -0.516850 -0.542270 -0.514436 -0.712323 0.272096 0.537335 0.409002 -0.244929 -0.457118 -0.312872 -0.276912 -0.434059 -0.465598 -0.228831 0.292757 0.246679 0.268498 0.278296 0.291130 0.328646 0.329338 0.399227 0.398698 0.00000 -18.79888 -18.79507 -18.79473 -14.05325 -10.00487 -9.98942 -9.98615 -9.96894 -9.96750 -9.96660 -9.95869 -9.95326 -9.94829 -9.94687 -7.92576 -7.92117 -5.94535 -5.94443 -5.94287 -5.94076 -5.93988 -5.93824 -1.01804 -1.01390 -0.93183 -0.92796 -0.91510 -0.91096 -0.89267 -0.84074 -0.80751 -0.74864 -0.74310 -0.70623 -0.68660 -0.64471 -0.62055 -0.59003 -0.58549 -0.53673 -0.52212 -0.50574 -0.49842 -0.49096 -0.48497 -0.47079 -0.45456 -0.44971 -0.43955 -0.42748 -0.42296 -0.40988 -0.40616 -0.39414 -0.38808 -0.37847 -0.36437 -0.35766 -0.35292 -0.33083 -0.30002 -0.29606 -0.29139 -0.28652 -0.28222 -0.27593 -0.27518 -0.27181 -0.26972 -0.26805 -0.26058 -0.25645 -0.21308 -0.13759 -0.13061 -0.11568 -0.09849 -0.07778 -0.05158 -0.03943 -0.02004 -0.01602 -0.00142 0.00364 0.01692 0.01857 0.03767 0.04064 0.06387 0.08859 0.09266 0.09939 0.11666 0.12653 0.14871 0.15996 0.16447 0.19499 0.20130 0.20679 0.21169 0.22798 0.24674 0.26401 0.26466 0.26921 0.28386 0.29680 0.30771 0.31069 0.31759 0.32960 0.33556 0.34058 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5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74108 1.22732 0.97828 1.00458 1.16227 0.55094 1.79845 1.79664 1.79472 0.20894 0.20769 0.21025 0.71781 0.71052 0.65735 0.51072 0.26462 0.47410 0.74107 1.22732 0.97823 1.00463 1.16170 0.54893 1.79839 1.79665 1.79483 0.20894 0.20770 0.21020 0.71714 0.71052 0.65922 0.50251 0.27056 0.47412 1.13266 0.85919 0.96536 0.95966 1.07206 1.32618 0.93805 0.37090 0.57062 0.37142 1.13266 0.85919 0.96538 0.95923 1.06254 1.32997 0.94403 0.35946 0.57660 0.37560 1.13289 0.85885 0.98457 1.01167 1.15737 0.94936 1.14898 0.45631 0.35020 0.45091 1.13289 0.85884 0.98518 1.01173 1.23408 0.88399 1.13696 0.49463 0.31572 0.44300 1.13288 0.85885 0.98430 1.01091 1.23770 0.84983 1.16947 0.49947 0.29921 0.46302 1.13289 0.85885 0.98516 1.01285 1.15042 0.99081 1.11235 0.45098 0.37222 0.42846 1.15901 0.83141 0.81198 0.75954 0.99186 0.95559 1.21200 0.24421 0.18655 0.53797 1.17428 0.81382 0.74791 0.47583 0.90294 0.90614 0.81326 -0.13566 -0.16548 0.22419 1.17436 0.81380 0.75752 0.45059 0.92403 0.91093 0.76717 -0.12961 -0.33616 0.20642 1.17441 0.81392 0.76655 0.33270 0.93836 0.84645 0.77636 -0.15689 -0.06588 0.18408 1.17445 0.81382 0.75290 0.59510 0.77217 0.95786 0.84373 -0.07606 -0.04253 0.24903 1.17428 0.81398 0.74470 0.58558 0.90123 0.95131 0.79008 0.07586 0.21411 0.22387 1.17433 0.81391 0.74911 0.56953 0.91890 0.95299 0.75602 -0.01782 0.18259 0.21902 1.17442 0.81384 0.74800 0.61888 0.77415 0.94985 0.85708 -0.06782 -0.00603 0.24831 1.17438 0.81397 0.75475 0.57198 0.91771 0.94229 0.75040 0.09933 0.15698 0.23437 1.17424 0.81408 0.73992 0.57706 0.91542 0.92117 0.82092 0.06946 0.19267 0.23778 1.17437 0.81403 0.75421 0.55267 0.94357 0.92012 0.75506 0.05479 0.06965 0.20816 0.50564 0.20092 0.50934 0.23548 0.51282 0.22294 0.50522 0.21148 0.50687 0.20714 0.49113 0.17350 0.49344 0.16920 0.47332 0.14195 0.47301 0.14144 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O N C C C C C C C C C C H H H H H H H H H 0.983718 0.987340 -0.566109 -0.564663 -0.501109 -0.497038 -0.505642 -0.494995 -0.690123 0.242772 0.460966 0.389949 -0.040457 -0.474996 -0.318573 -0.110665 -0.416169 -0.462736 -0.246616 0.293441 0.255174 0.264235 0.283298 0.285986 0.335369 0.337361 0.384729 0.385552 0.00000 1.88534828e-01 8.17123874e-01 2.90751989e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4792 2.0769 0.0739 2.1328 -152.3113 -110.8208 -132.8258 -3.8891 -22.9643 -0.7589 -20.3253 21.1651 -0.8398 -3.8891 -22.9643 -0.7589 15.6848 27.2745 0.7937 -2.9511 -18.3564 -0.8200 0.6826 -8.9902 2.6017 9.1436 -9078.5804 -1002.5534 -433.2713 62.4478 -972.5264 -135.4788 -6.6223 50.2535 -12.9099 -1943.1068 -1502.8943 -317.3630 -39.4700 -17.5871 6.8874 0 -1687.1350973 8.376E-9 4.169E-5 -15.1113876,15.7357595,-0.6243719,-2.8914186,-17.0733769,-0.5642323 C01 [X(C10H9N1O6S2)] 0.1885348 0.8171239 0.0290752 @ 0.000006744 0.000208349 0.000044870 -0.000062086 0.000133886 -0.000107269 -0.000012406 -0.000018564 -0.000029556 0.000011422 0.000004643 0.000073614 0.000050356 -0.000073169 0.000034125 -0.000013769 -0.000137006 -0.000038755 -0.000024890 -0.000045736 -0.000021509 0.000055119 -0.000079181 0.000038484 -0.000006707 -0.000001684 -0.000006653 0.000029233 0.000008642 -0.000012442 -0.000039123 -0.000019406 -0.000001283 -0.000010023 0.000005689 0.000009928 -0.000066330 0.000001740 -0.000016122 0.000044516 0.000006682 0.000002178 -0.000027898 -0.000009181 0.000029700 0.000049885 0.000029594 0.000013425 0.000014623 -0.000000521 0.000011884 0.000018051 -0.000011240 -0.000006210 -0.000016330 0.000001060 -0.000010348 -0.000001476 -0.000003365 0.000000287 0.000000216 0.000003032 -0.000009585 0.000005515 -0.000000881 -0.000004339 -0.000001478 0.000000447 0.000004632 0.000000500 0.000000590 -0.000002698 -0.000003916 0.000000142 -0.000002583 -0.000003856 0.000000656 0.000003491 0.000005645 -0.000004833 -0.000000487 -0.000001534 -0.000000385 0.000003219 294.24009999999987 AuxInfo=1/0/N:17,19,14,15,18,11,16,13,10,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s9s10;s1;s11s13;s10;s2s15;s11;s12s13;s16s17;s14;s15;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000080709 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H9NO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.24009999999987 0 1 AuxInfo=1/0/N:17,19,14,15,18,11,16,13,10,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s9s10;s1;s11s13;s10;s2s15;s11;s12s13;s16s17;s14;s15;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9959.inp" -scrdir="/scratch/" chk=000080709-Freq.chk nprocshared=8 mem=31GB #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 000080709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000046 0.071472 0.015632 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.558973e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1661.8679715306 224 516 224 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.24009999999987 AuxInfo=1/0/N:17,19,14,15,18,11,16,13,10,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s9s10;s1;s11s13;s10;s2s15;s11;s12s13;s16s17;s14;s15;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.687832 0.000000 1.857580 9.068654 0.000000 9.110709 1.857636 9.829017 0.000000 1.618473 9.532308 2.823615 9.859171 0.000000 1.616603 9.192632 2.826210 9.458488 2.811107 0.000000 9.133787 1.619171 9.429676 2.834513 9.779619 9.881512 0.000000 9.555652 1.617181 9.774219 2.816393 10.577729 9.909946 2.814169 0.000000 5.218409 5.479121 5.694458 6.076196 5.267261 6.485931 5.078969 6.860497 0.000000 4.662866 4.131702 5.194210 4.767537 5.416419 5.455089 4.482211 5.247862 2.475233 0.000000 4.130648 4.659784 4.695351 5.199039 5.238004 4.552334 5.405860 5.452140 3.789273 1.452760 0.000000 4.128583 5.305010 4.688394 5.892835 4.504980 5.265993 5.311033 6.538848 1.383560 1.456688 2.516973 0.000000 1.876187 6.833167 2.763528 7.314897 2.867908 2.873557 7.260566 7.764213 3.691972 2.787021 2.399994 2.423521 0.000000 2.803731 6.089948 3.500832 6.558663 4.090325 3.141594 6.790378 6.835187 4.279553 2.499306 1.430215 2.896108 1.387119 0.000000 6.090577 2.789181 6.552032 3.577272 6.805642 6.828834 3.069834 4.064117 2.927156 1.428225 2.474722 2.520853 4.214565 3.787293 0.000000 6.845877 1.868583 7.277952 2.762678 7.762497 7.327658 2.848909 2.874833 4.313344 2.425659 2.791344 3.773214 5.009048 4.221518 1.387926 0.000000 5.287004 4.120250 5.765175 4.623865 6.527401 5.384833 5.233068 4.572318 4.970649 2.495926 1.435913 3.825912 3.723891 2.485255 2.840230 2.398810 0.000000 2.802742 6.568551 3.495032 7.093162 3.114445 4.101980 6.692515 7.699680 2.420703 2.470178 2.859694 1.412583 1.407234 2.488052 3.789995 4.895145 4.295528 0.000000 6.559849 2.832644 6.991479 3.438812 7.697076 6.752909 4.129135 3.207447 5.207587 2.882682 2.469884 4.339130 4.869871 3.768548 2.482907 1.417792 1.394199 5.155307 0.000000 2.924791 6.723451 3.575508 7.131425 4.409717 2.699264 7.589366 7.284279 5.372377 3.500580 2.208335 3.989142 2.170641 1.093527 4.679722 4.878384 2.742780 3.470906 4.133219 0.000000 6.766246 2.843559 7.198069 3.651363 7.288446 7.652841 2.529549 4.296966 2.661836 2.221819 3.491904 2.808221 4.915529 4.711062 1.095212 2.136110 3.933157 4.207944 3.447936 5.669393 0.000000 5.344997 4.991871 5.799744 5.393985 6.729081 5.132742 6.220669 5.199218 5.929271 3.480467 2.182849 4.696728 4.069231 2.694066 3.935137 3.402318 1.094990 4.921150 2.159634 2.491946 5.028126 0.000000 2.885599 7.492951 3.535556 7.997120 2.629923 4.377482 7.463466 8.683391 2.687692 3.478668 3.953197 2.192922 2.172482 3.456995 4.704501 5.895356 5.389105 1.094802 6.234805 4.341606 4.954876 5.988801 0.000000 7.468325 2.951413 7.861952 3.444331 8.675074 7.509738 4.461560 2.801927 6.271272 3.975473 3.472483 5.432086 5.856884 4.665176 3.460370 2.188829 2.182175 6.227864 1.093420 4.851567 4.323146 2.521795 7.312652 0.000000 5.264682 6.464072 5.717321 7.024056 5.020848 6.661020 5.961877 7.855728 1.016714 3.396039 4.602319 2.087837 4.017056 4.861402 3.943837 5.329715 5.869375 2.621042 6.195309 5.933114 3.627421 6.777371 2.451247 7.267387 0.000000 6.156685 4.843080 6.595938 5.473896 6.268986 7.355043 4.238379 6.286619 1.015150 2.711814 4.151023 2.109994 4.528433 4.907614 2.628505 3.978105 5.126076 3.356012 5.086095 5.992755 2.011546 6.164155 3.701724 6.088098 1.736548 0.000000 2.361377 10.062336 1.001706 10.805349 3.043231 3.038205 10.429950 10.742041 6.597776 6.185062 5.649204 5.639236 3.665831 4.394569 7.550596 8.265500 6.674532 4.388713 7.932953 4.329174 8.191178 6.622255 4.286466 8.773596 6.537676 7.523214 0.000000 10.112187 2.362373 10.812027 1.001729 10.850605 10.449432 3.122187 2.965873 6.929612 5.736796 6.182820 6.835951 8.313099 7.549715 4.492603 3.659191 5.547131 8.065841 4.300316 8.102287 4.449838 6.267958 8.952052 4.140280 7.857511 6.253988 11.791073 0.000000 C10H9NO6S2 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 0 294.24009999999987 AuxInfo=1/0/N:17,19,14,15,18,11,16,13,10,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s9s10;s1;s11s13;s10;s2s15;s11;s12s13;s16s17;s14;s15;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8286993 0.1277277 0.1176339 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= 49879 LenC2= 8125 LenP2D= 25680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.46D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -1686.11127452060 -1686.39751037166 -0.286235851059 -1685.66023110640 0.737279265260 -1685.77443750675 -0.114206400344 -1687.07870958897 -1.304272082224 -1686.99435084949 0.084358739481 -1687.05473617171 -0.060385322222 -1687.13060610775 -0.075869936038 -1687.13486331884 -0.004257211086 -1687.13494374438 -0.000080425541 -1687.13500014280 -0.000056398423 -1687.13501109227 -0.000010949472 -1687.13501170844 -0.000000616161 -1687.13508728408 -0.000075575645 -1687.13508676296 0.000000521117 -1687.13508727192 -0.000000508957 -1687.13508745619 -0.000000184264 -1687.13508761691 -0.000000160725 -1687.13508762139 -0.000000004475 -1687.13508762204 -0.000000000658 -1687.13508762218 -0.000000000139 -1687.13508762221 -0.000000000032 -1687.13508762219 0.000000000028 -1687.13508762 23 1.681071671668e+03 -7.299148315559e+03 2.269073584738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400434. IVT= 172634 IEndB= 172634 NGot= 4160749568 MDV= 3843044335 LenX= 3843044335 LenY= 3842993718 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749060 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236384. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.31D-14 1.15D-09 XBig12= 7.93D+02 1.49D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.31D-14 1.15D-09 XBig12= 4.56D+02 3.29D+00. 84 vectors produced by pass 2 Test12= 1.31D-14 1.15D-09 XBig12= 1.63D+00 1.40D-01. 84 vectors produced by pass 3 Test12= 1.31D-14 1.15D-09 XBig12= 2.59D-03 7.95D-03. 79 vectors produced by pass 4 Test12= 1.31D-14 1.15D-09 XBig12= 7.85D-07 6.54D-05. 22 vectors produced by pass 5 Test12= 1.31D-14 1.15D-09 XBig12= 8.73D-11 1.30D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.15D-09 XBig12= 3.17D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 440 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.680 -11.856 197.520 1.440 -0.061 109.134 548.636 -52.365 585.731 35.307 1.039 266.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1411.400S 2017-06-11T21:07:38.000+02:00 -88.33523 -88.33063 -18.81623 -18.81237 -18.79909 -18.79888 -18.79507 -18.79473 -14.05325 -10.00487 -9.98942 -9.98615 -9.96894 -9.96749 -9.96660 -9.95869 -9.95326 -9.94829 -9.94687 -7.92576 -7.92117 -5.94535 -5.94443 -5.94287 -5.94076 -5.93988 -5.93824 -1.01803 -1.01390 -0.93183 -0.92796 -0.91510 -0.91096 -0.89267 -0.84074 -0.80751 -0.74864 -0.74310 -0.70623 -0.68660 -0.64470 -0.62055 -0.59003 -0.58549 -0.53673 -0.52212 -0.50574 -0.49842 -0.49096 -0.48497 -0.47079 -0.45456 -0.44971 -0.43955 -0.42748 -0.42296 -0.40988 -0.40615 -0.39414 -0.38808 -0.37847 -0.36436 -0.35766 -0.35292 -0.33083 -0.30002 -0.29606 -0.29139 -0.28652 -0.28222 -0.27593 -0.27518 -0.27181 -0.26972 -0.26805 -0.26058 -0.25645 -0.21308 -0.13759 -0.13061 -0.11568 -0.09849 -0.07778 -0.05158 -0.03943 -0.02004 -0.01602 -0.00143 0.00364 0.01692 0.01857 0.03767 0.04064 0.06387 0.08860 0.09266 0.09940 0.11666 0.12653 0.14871 0.15996 0.16447 0.19500 0.20131 0.20679 0.21169 0.22800 0.24674 0.26402 0.26466 0.26922 0.28387 0.29681 0.30771 0.31069 0.31761 0.32960 0.33556 0.34058 0.35402 0.35500 0.35814 0.36719 0.37060 0.37914 0.38269 0.38740 0.39032 0.40939 0.42362 0.42424 0.45041 0.46267 0.47704 0.48238 0.49261 0.49766 0.50022 0.51813 0.53731 0.54481 0.56516 0.57984 0.58167 0.58454 0.58982 0.59572 0.60658 0.60761 0.61053 0.62691 0.63901 0.67551 0.68668 0.69293 0.71400 0.72022 0.72404 0.75932 0.76127 0.77259 0.77691 0.77859 0.78370 0.79019 0.80905 0.81404 0.82689 0.83670 0.85728 0.86105 0.87814 0.91510 0.94035 0.95553 0.96051 0.98041 1.01288 1.01965 1.03295 1.07585 1.08614 1.10137 1.14791 1.15545 1.18540 1.26749 1.27004 1.29059 1.31184 1.35111 1.37805 1.39174 1.40610 1.41195 1.57667 1.58552 4.99367 4.99869 5.03452 5.04064 5.06805 5.07813 7.27878 7.33735 22.21901 22.43265 22.52079 22.53566 22.57837 22.63871 22.67656 22.70447 22.73240 22.75489 31.45154 41.33930 41.34444 41.39547 41.40281 41.43512 41.43870 191.50764 191.57693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O O O O O N C C C C C C C C C C H H H H H H H H H 0.983750 0.987325 -0.566116 -0.564655 -0.501117 -0.497040 -0.505633 -0.494994 -0.690125 0.242772 0.460970 0.389956 -0.040476 -0.475006 -0.318572 -0.110659 -0.416168 -0.462733 -0.246634 0.293445 0.255176 0.264237 0.283299 0.285990 0.335369 0.337359 0.384729 0.385551 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 S S O O O O O O N C C C C C C C C C C 0.983750 0.987325 -0.181387 -0.179104 -0.501117 -0.497040 -0.505633 -0.494994 -0.017397 0.242772 0.460970 0.389956 -0.040476 -0.181561 -0.063396 -0.110659 -0.151931 -0.179434 0.039355 0.00000 1.96748502e-01 8.15533976e-01 1.65845949e-02 3.12680091e+02 -1.18561582e+01 1.97519560e+02 1.43980175e+00 -6.09473126e-02 1.09133695e+02 -7.0277 -2.8832 -0.0019 -0.0016 -0.0009 6.0090 25.4840 31.1911 35.7342 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7639 31.1779 35.7176 80.5830 92.0676 120.3736 126.0691 158.8026 163.7501 172.3536 184.6738 213.0524 226.2502 233.5425 246.1882 268.1324 299.9060 308.0852 327.7996 330.1175 344.1716 378.7431 384.4608 410.7759 433.6005 446.8204 485.8715 490.6029 515.1310 527.2366 527.3928 542.4866 563.3669 609.1546 633.4580 671.3878 740.3031 786.7168 807.4287 818.9475 832.4773 842.0935 871.9801 880.0035 895.6527 908.1619 966.2186 968.6945 986.8774 1014.6939 1048.6663 1051.1769 1072.5493 1102.1725 1112.6214 1160.8940 1220.9200 1261.8474 1306.8440 1362.0973 1402.7675 1407.2929 1440.0156 1464.1018 1525.9532 1578.5823 1605.2348 1616.1177 1656.6155 3144.4675 3150.1326 3151.5126 3167.1207 3176.1454 3478.9591 3480.0165 3567.6071 3702.5653 9.5944 8.0099 6.8758 9.4425 7.0960 6.1443 5.6002 3.6028 3.0453 2.0541 2.4583 3.6570 5.1193 3.7251 4.7319 3.8858 5.7527 5.7362 8.1935 10.4553 1.2068 6.5530 5.4700 10.2572 10.6646 2.5166 1.3008 5.5148 6.9665 5.4282 3.9340 10.0626 5.2951 5.1804 7.8117 3.6612 5.3391 2.1735 8.0886 1.3221 11.4918 10.6509 1.6431 4.6557 1.5462 2.0522 14.7213 13.8635 1.4096 1.9889 1.2011 1.1639 2.6795 2.0832 1.9428 1.3625 1.4834 1.5867 1.6637 3.5605 3.1655 8.0694 2.7991 4.0503 5.3515 6.4458 7.0543 6.5521 1.2163 1.0910 1.0894 1.0922 1.0932 1.0972 1.0661 1.0661 1.0460 1.1032 0.0035 0.0046 0.0052 0.0361 0.0354 0.0525 0.0524 0.0535 0.0481 0.0360 0.0494 0.0978 0.1544 0.1197 0.1690 0.1646 0.3049 0.3208 0.5187 0.6713 0.0842 0.5538 0.4764 1.0197 1.1813 0.2960 0.1809 0.7821 1.0892 0.8890 0.6447 1.7448 0.9902 1.1326 1.8468 0.9724 1.7240 0.7926 3.1069 0.5224 4.6923 4.4500 0.7361 2.1242 0.7308 0.9972 8.0974 7.6648 0.8089 1.2065 0.7782 0.7577 1.8161 1.4910 1.4170 1.0819 1.3029 1.4886 1.6741 3.8920 3.6700 9.4158 3.4198 5.1154 7.3418 9.4637 10.7097 10.0827 1.9667 6.3559 6.3691 6.3911 6.4606 6.5216 7.6025 7.6072 7.8441 8.9106 2.7403 2.3018 0.3690 1.4934 0.5058 3.4708 3.3389 17.8533 31.9235 20.5554 27.3128 5.2715 17.7838 37.1151 43.6145 16.9949 50.7175 26.2800 22.2005 2.7248 17.5145 3.1503 3.1073 0.2204 194.6139 80.9515 138.7338 7.0749 5.3087 3.4168 4.6667 283.3629 92.3194 55.0942 5.8157 14.7959 2.0235 2.2751 58.5025 8.3807 8.6815 116.9422 12.1165 1.4931 90.9957 0.9793 89.4781 76.6442 2.6541 5.3510 88.5952 59.2007 69.6922 34.7977 9.1563 8.5169 1.3875 0.6893 3.2391 10.1572 69.3603 15.0720 34.3548 38.7866 75.6191 38.6005 71.3525 20.6337 248.1057 3.2576 3.5229 8.6053 8.4620 3.3521 51.7607 47.9135 97.6602 27.5586 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.01 0.00 -0.03 0.02 -0.03 0.27 0.01 -0.06 0.38 -0.04 0.01 -0.11 -0.19 0.02 -0.11 0.22 0.03 -0.11 0.32 0.01 -0.20 -0.26 0.01 -0.01 -0.09 0.00 -0.01 -0.01 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