Gaussian 09 GINC-KIMIK2068 CBGUSER 000069145 EM64L-G09RevD.01 3-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 200.1518999999999 0 1 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,4,5,11,12,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2s7;s3s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3767.inp" -scrdir="/scratch/" chk=000069145.chk nprocshared=4 mem=3GB #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 000069145 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 6 11 25 26 12 27 28 6 7 9 6 8 10 11 17 12 18 13 19 14 20 15 16 15 21 16 22 23 24 1.24 1.4106 1.0113 1.0113 1.4105 1.0114 1.0114 1.4544 1.3949 1.395 1.4941 1.3755 1.3756 1.395 1.0865 1.395 1.0867 1.3946 1.0868 1.3947 1.0856 1.3949 1.3949 1.3948 1.0862 1.3949 1.0861 1.0871 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 25 12 12 27 6 6 7 6 6 8 1 1 4 4 4 11 5 5 12 4 4 13 5 5 14 2 2 7 3 3 8 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 26 27 28 28 7 9 9 8 10 10 4 5 5 11 17 17 12 18 18 13 19 19 14 20 20 7 15 15 8 16 16 15 21 21 16 22 22 13 23 23 14 24 24 120.0641 120.0197 119.9147 120.0279 120.0367 119.9338 120.0251 119.9766 119.9983 118.594 118.5436 122.8623 120.2654 117.3249 122.4097 119.9922 121.7207 118.2871 118.5658 120.9653 120.4688 120.0049 121.4559 118.5392 118.5697 121.6542 119.7761 120.0127 119.9888 119.9985 120.0178 119.9848 119.9974 120.0051 120.0107 119.9842 120.0058 119.9862 120.008 120.0011 120.7034 119.2955 119.999 120.7054 119.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 27 27 28 28 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 10 10 6 6 8 8 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 2 2 7 7 3 3 8 8 9 9 21 21 10 10 22 22 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 7 15 7 15 8 16 8 16 1 5 1 5 11 17 11 17 13 19 13 19 1 4 1 4 12 18 12 18 14 20 14 20 2 15 2 15 3 16 3 16 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 24 -0.2653 179.8216 -179.8283 0.2587 -0.2786 179.8064 -179.8169 0.268 -179.9762 0.0348 -0.0116 179.9995 179.9635 -0.0212 -0.0011 -179.9858 -179.96 0.0296 0.0047 179.9942 -89.9473 90.0419 90.0181 -89.9927 179.9641 0.0043 0.0003 -179.9595 -179.9604 0.0114 0.0035 179.9753 -179.917 -0.004 0.0682 179.9812 -179.9242 -0.0092 0.0357 179.9508 -0.0031 179.9937 -179.993 0.0039 0.0017 179.9931 -179.9706 0.0208 179.9186 -0.0577 0.0055 -179.9707 179.9294 -0.0654 0.0143 -179.9805 -0.002 179.9746 -179.9989 -0.0223 -0.0105 179.9843 179.9981 -0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 7260 NPrTT= 37500 LenC2= 6622 LenP2D= 22270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.01D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00974 0.01412 0.01551 0.01555 0.01754 0.01930 0.01964 0.01982 0.02097 0.02138 0.02149 0.02156 0.02157 0.02158 0.02158 0.02159 0.02168 0.02179 0.02227 0.02243 0.02314 0.02387 0.02806 0.03876 0.13120 0.15693 0.15963 0.15997 0.15999 0.15999 0.16003 0.16004 0.16006 0.16018 0.16043 0.16089 0.21632 0.22017 0.22313 0.23293 0.23536 0.23686 0.24299 0.24915 0.25011 0.25104 0.26799 0.29905 0.34230 0.35143 0.35160 0.35181 0.35238 0.35249 0.35270 0.35415 0.35582 0.38334 0.41549 0.42530 0.42633 0.43364 0.43926 0.43998 0.45687 0.45729 0.45751 0.45763 0.45887 0.46167 0.46498 0.46666 0.46712 0.47717 0.48961 0.51739 0.81308 RFO step: Lambda=-1.14036212D-07. 1 2 0.00107639 0.00000099 0.00000045 0.00000031 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 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 2.40544 2.63994 1.91901 1.91877 2.63685 1.91932 1.91891 2.84255 2.67745 2.68543 2.84669 2.67366 2.68824 2.69014 2.07120 2.68353 2.07191 2.66288 2.06667 2.66960 2.06633 2.69308 2.69809 2.66651 2.07092 2.66237 2.07122 2.07351 2.07357 2.10935 2.10887 2.06456 2.10619 2.11122 2.06481 2.12644 2.06105 2.09410 2.04941 2.13794 2.09378 2.08952 2.08889 2.10477 2.10664 2.09065 2.08534 2.11246 2.06150 2.10912 2.08324 2.07493 2.12498 2.07859 2.10078 2.10299 2.10381 2.10709 2.07229 2.10716 2.10679 2.06924 2.11136 2.09137 2.08045 2.11360 2.08899 2.08057 2.09843 2.08844 2.09627 2.09845 2.08868 2.09601 -0.00725 3.13319 -3.11790 0.02255 0.02093 -3.11819 3.11457 -0.02455 2.59701 -0.54496 -0.48387 2.65734 -3.08539 0.02029 -0.00563 3.10005 3.10402 -0.03000 0.02197 -3.11205 -0.44866 2.69331 2.62393 -0.51728 3.09525 -0.03022 0.02083 -3.10464 -3.07831 0.01983 -0.00742 3.09073 3.12573 -0.01473 0.01995 -3.12052 3.12916 -0.01485 -0.02899 3.11018 -0.01796 3.12717 3.11584 -0.02222 -0.01173 3.12266 -3.10982 0.02457 -3.12161 0.00981 0.01886 -3.13292 3.13487 0.00409 -0.00431 -3.13508 -0.00260 -3.13397 3.13548 0.00411 0.01768 -3.13478 -3.11674 0.01399 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00004 0.00000 0.00002 0.00003 0.00003 0.00002 0.00000 0.00006 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00004 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 -0.00007 0.00001 0.00001 -0.00007 0.00001 0.00001 -0.00006 0.00000 0.00007 0.00012 0.00007 0.00008 0.00004 0.00006 0.00004 0.00003 -0.00001 0.00004 0.00004 0.00001 0.00005 0.00003 0.00005 0.00002 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00006 -0.00008 0.00003 0.00000 0.00008 -0.00008 -0.00009 0.00018 -0.00009 -0.00002 -0.00001 0.00003 0.00003 -0.00004 0.00001 -0.00002 -0.00007 0.00009 0.00004 -0.00003 -0.00002 -0.00005 0.00004 0.00001 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00048 0.00041 -0.00042 -0.00049 0.00028 0.00030 -0.00048 -0.00046 0.00008 0.00109 -0.00001 0.00101 -0.00018 -0.00023 -0.00010 -0.00015 0.00012 0.00005 0.00004 -0.00004 0.00019 -0.00083 0.00020 -0.00081 -0.00010 -0.00004 -0.00012 -0.00006 0.00009 -0.00001 0.00011 0.00001 0.00000 0.00007 0.00006 0.00013 0.00009 0.00007 0.00002 0.00001 0.00005 0.00004 0.00013 0.00012 -0.00005 -0.00010 0.00005 0.00000 0.00008 -0.00001 0.00001 -0.00008 -0.00002 0.00009 -0.00001 0.00011 -0.00008 0.00002 -0.00007 0.00002 0.00000 -0.00012 0.00005 -0.00007 -0.00013 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00025 0.00006 -0.00007 -0.00009 -0.00004 -0.00004 -0.00002 -0.00007 0.00006 -0.00005 0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00008 0.00003 0.00004 -0.00002 -0.00007 0.00007 0.00002 -0.00006 -0.00005 0.00010 0.00015 -0.00007 -0.00007 -0.00001 0.00004 -0.00002 -0.00004 0.00012 -0.00009 0.00000 0.00003 -0.00003 -0.00004 -0.00003 0.00007 0.00006 -0.00003 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00004 -0.00003 0.00001 0.00003 0.00003 -0.00007 0.00004 0.00005 -0.00004 -0.00001 -0.00153 -0.00122 0.00108 0.00139 -0.00039 -0.00014 0.00094 0.00118 0.00065 0.00117 0.00031 0.00083 0.00004 0.00031 0.00039 0.00066 -0.00005 0.00022 -0.00038 -0.00011 0.00014 -0.00038 0.00000 -0.00052 -0.00037 0.00012 -0.00023 0.00027 0.00048 0.00048 0.00033 0.00033 0.00020 -0.00010 -0.00006 -0.00037 0.00020 -0.00004 -0.00031 -0.00055 0.00009 0.00000 -0.00019 -0.00027 -0.00016 -0.00025 -0.00016 -0.00025 -0.00050 -0.00019 -0.00020 0.00011 -0.00003 -0.00041 0.00021 -0.00017 0.00020 -0.00010 0.00029 -0.00002 -0.00011 0.00027 -0.00002 0.00036 -0.00003 -0.00006 0.00002 0.00001 -0.00008 0.00000 0.00000 0.00018 0.00007 0.00000 0.00003 0.00003 0.00005 0.00002 -0.00001 0.00010 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00007 0.00004 0.00004 0.00002 0.00005 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00006 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00005 -0.00006 0.00003 0.00002 0.00006 0.00011 -0.00017 -0.00002 0.00002 0.00001 -0.00001 0.00009 -0.00008 -0.00002 -0.00004 0.00007 0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00105 -0.00081 0.00066 0.00090 -0.00011 0.00015 0.00046 0.00072 0.00072 0.00226 0.00030 0.00184 -0.00014 0.00008 0.00029 0.00051 0.00007 0.00026 -0.00034 -0.00015 0.00033 -0.00121 0.00021 -0.00133 -0.00047 0.00008 -0.00035 0.00020 0.00057 0.00047 0.00044 0.00034 0.00021 -0.00003 -0.00001 -0.00024 0.00028 0.00003 -0.00029 -0.00054 0.00014 0.00004 -0.00006 -0.00015 -0.00021 -0.00035 -0.00010 -0.00025 -0.00042 -0.00020 -0.00018 0.00003 -0.00005 -0.00032 0.00020 -0.00006 0.00013 -0.00009 0.00022 0.00000 -0.00011 0.00015 0.00003 0.00029 2.40540 2.63988 1.91903 1.91878 2.63677 1.91932 1.91890 2.84274 2.67751 2.68543 2.84672 2.67369 2.68829 2.69016 2.07119 2.68363 2.07190 2.66288 2.06670 2.66963 2.06637 2.69316 2.69813 2.66655 2.07094 2.66242 2.07124 2.07353 2.07359 2.10938 2.10886 2.06449 2.10622 2.11124 2.06478 2.12643 2.06103 2.09415 2.04935 2.13797 2.09380 2.08958 2.08900 2.10460 2.10662 2.09067 2.08535 2.11245 2.06158 2.10904 2.08322 2.07489 2.12505 2.07860 2.10072 2.10304 2.10382 2.10710 2.07226 2.10715 2.10681 2.06922 2.11137 2.09140 2.08042 2.11359 2.08900 2.08057 2.09845 2.08839 2.09630 2.09847 2.08865 2.09601 -0.00831 3.13238 -3.11724 0.02344 0.02082 -3.11804 3.11503 -0.02383 2.59773 -0.54270 -0.48357 2.65917 -3.08553 0.02037 -0.00534 3.10056 3.10409 -0.02974 0.02163 -3.11220 -0.44833 2.69211 2.62414 -0.51861 3.09478 -0.03014 0.02048 -3.10443 -3.07774 0.02030 -0.00698 3.09106 3.12594 -0.01476 0.01994 -3.12076 3.12945 -0.01482 -0.02928 3.10964 -0.01782 3.12721 3.11578 -0.02237 -0.01194 3.12230 -3.10992 0.02432 -3.12202 0.00961 0.01868 -3.13288 3.13482 0.00378 -0.00410 -3.13514 -0.00248 -3.13406 3.13570 0.00412 0.01756 -3.13462 -3.11671 0.01428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000017 0.003674 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.587940e-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 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 6 11 25 26 12 27 28 6 7 9 6 8 10 11 17 12 18 13 19 14 20 15 16 15 21 16 22 23 24 1.2729 1.397 1.0155 1.0154 1.3954 1.0157 1.0154 1.5042 1.4168 1.4211 1.5064 1.4148 1.4226 1.4236 1.096 1.4201 1.0964 1.4091 1.0936 1.4127 1.0935 1.4251 1.4278 1.4111 1.0959 1.4089 1.096 1.0973 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 11 25 12 12 27 6 6 7 6 6 8 1 1 4 4 4 11 5 5 12 4 4 13 5 5 14 2 2 7 3 3 8 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 25 26 26 27 28 28 7 9 9 8 10 10 4 5 5 11 17 17 12 18 18 13 19 19 14 20 20 7 15 15 8 16 16 15 21 21 16 22 22 13 23 23 14 24 24 120.8571 120.8295 118.2905 120.676 120.9641 118.3047 121.8363 118.0894 119.9829 117.4225 122.4947 119.9649 119.7208 119.6846 120.5946 120.7018 119.7855 119.481 121.035 118.115 120.8434 119.361 118.8849 121.7526 119.0943 120.3657 120.4926 120.5392 120.7275 118.7332 120.7313 120.7099 118.5587 120.9721 119.8268 119.2008 121.1006 119.69 119.2081 120.2312 119.6589 120.1074 120.2321 119.6723 120.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 26 26 27 27 28 28 7 7 9 9 6 6 9 9 6 6 7 7 8 8 10 10 6 6 10 10 6 6 8 8 4 4 17 17 5 5 18 18 4 4 19 19 5 5 20 20 2 2 7 7 3 3 8 8 9 9 21 21 10 10 22 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 11 11 11 11 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 7 15 7 15 8 16 8 16 1 5 1 5 11 17 11 17 13 19 13 19 1 4 1 4 12 18 12 18 14 20 14 20 2 15 2 15 3 16 3 16 15 21 15 21 16 22 16 22 13 23 13 23 14 24 14 24 11 23 11 23 12 24 12 -0.4156 179.5186 -178.6423 1.2918 1.1992 -178.6592 178.4517 -1.4066 148.7978 -31.2242 -27.7237 152.2543 -176.7796 1.1627 -0.3225 177.6198 177.8474 -1.719 1.259 -178.3073 -25.7066 154.3154 150.3402 -29.6378 177.3449 -1.7313 1.1935 -177.8827 -176.3744 1.1361 -0.425 177.0855 179.0913 -0.8442 1.1428 -178.7927 179.2879 -0.8508 -1.6611 178.2002 -1.0288 179.1735 178.5247 -1.273 -0.6722 178.915 -178.1794 1.4077 -178.8548 0.5618 1.0805 -179.5028 179.6147 0.2344 -0.2467 -179.6269 -0.1492 -179.5632 179.6497 0.2357 1.0129 -179.6094 -178.5761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,4,5,11,12,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2s7;s3s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.003639 0.000000 5.509784 7.070714 0.000000 2.338952 3.705544 5.722366 0.000000 2.338907 5.187361 3.675636 2.583961 0.000000 1.239957 4.897861 4.897786 1.454420 1.494057 0.000000 3.592483 2.429923 5.589639 1.394898 2.953655 2.468072 0.000000 3.174339 5.575748 2.429884 3.400640 1.375472 2.468037 3.572907 0.000000 2.779765 4.200320 6.969591 1.394988 3.849018 2.467547 2.416092 4.640834 0.000000 3.174252 5.572814 4.200343 3.399638 1.375587 2.467492 3.571280 2.416099 4.639805 0.000000 4.753658 1.410619 6.750818 2.416045 4.348529 3.747106 1.395020 4.892906 2.789702 4.890934 0.000000 4.428547 6.299813 1.410543 4.657293 2.381777 3.747066 4.592676 1.394979 5.962527 2.789801 5.861506 0.000000 4.173270 3.705254 7.930979 2.415930 4.999766 3.746496 2.789815 5.719184 1.394618 5.717648 2.415980 6.986580 0.000000 4.428244 6.297138 3.705227 4.656359 2.381679 3.746489 4.591266 2.789796 5.961501 1.394695 5.859727 2.416046 6.985113 0.000000 4.985148 2.429535 7.835914 2.789727 5.200580 4.244146 2.416132 5.823394 2.415776 5.821457 1.394910 6.943828 1.394809 6.942034 0.000000 4.937410 6.631101 2.429448 5.171969 2.750101 4.244158 5.024971 2.416112 6.523262 2.415914 6.289367 1.394943 7.540168 1.394881 7.440267 0.000000 3.948566 2.628858 4.827525 2.172566 2.600782 2.714687 1.086534 3.062614 3.412013 3.060856 2.136170 3.831882 3.875998 3.830387 3.388911 4.162950 0.000000 3.243674 5.650163 2.666884 3.432441 2.147277 2.676749 3.700942 1.086652 4.496659 3.397696 4.904185 2.159646 5.529137 3.876422 5.699826 3.404002 3.391860 0.000000 2.506953 5.286826 7.368999 2.170111 4.200254 2.709330 3.410547 5.005589 1.086788 5.004953 3.876237 6.367093 2.138763 6.366347 3.390583 6.948161 4.327652 4.812030 0.000000 3.255216 5.650765 5.285957 3.442281 2.153653 2.687420 3.706782 3.401372 4.507279 1.085621 4.908939 3.875416 5.538025 2.151185 5.706288 3.398185 3.394695 4.295016 4.823879 0.000000 4.835717 4.580878 8.912784 3.400365 5.961983 4.619630 3.876036 6.684735 2.154110 6.683224 3.400228 7.988532 1.086221 7.987045 2.154000 8.565666 4.962188 6.430641 2.457170 6.439907 0.000000 5.246804 6.870070 4.581006 5.461605 3.369482 4.619303 5.340934 3.875915 6.723009 2.153834 6.526306 3.400361 7.698123 1.086119 7.613128 2.154233 4.576208 4.962538 7.124787 2.476661 8.685578 0.000000 6.048848 2.670504 8.768085 3.876727 6.263420 5.331138 3.405963 6.847123 3.396077 6.844872 2.162395 7.927653 2.147330 7.925548 1.087060 8.415129 4.288655 6.693885 4.277439 6.699300 2.469584 8.557161 0.000000 6.001676 7.408596 2.670392 6.233204 3.836970 5.331018 5.996084 3.405830 7.595124 3.396089 7.203309 2.162337 8.579934 2.147287 8.409418 1.086928 5.067289 4.309547 8.034568 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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 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 -18.73876 -14.00581 -14.00188 -9.97051 -9.94912 -9.94420 -9.90581 -9.90196 -9.90154 -9.89977 -9.89922 -9.89719 -9.89198 -9.89187 -9.88996 -9.88554 -0.95276 -0.84195 -0.83733 -0.77642 -0.77038 -0.70254 -0.68123 -0.66779 -0.66524 -0.59466 -0.56626 -0.55157 -0.54455 -0.51098 -0.48646 -0.47518 -0.47314 -0.44130 -0.42787 -0.41931 -0.40523 -0.40058 -0.39411 -0.38317 -0.37959 -0.35620 -0.35430 -0.34091 -0.32796 -0.31822 -0.31512 -0.31088 -0.30343 -0.26991 -0.26861 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13250 0.85916 0.97577 0.85628 1.35805 1.07453 0.94942 0.44060 0.20165 0.34285 1.15902 0.83142 0.80889 0.75966 0.98196 0.94694 1.22658 0.21960 0.20938 0.57244 1.15903 0.83142 0.80941 0.75773 1.03327 1.16339 0.95821 0.30099 0.48682 0.21366 1.17430 0.81381 0.76028 0.38889 0.92237 0.92937 0.79277 -0.10884 -0.27763 0.22313 1.17427 0.81378 0.76039 0.36547 0.89090 0.81647 0.94266 -0.06329 0.11350 -0.21412 1.17452 0.81357 0.79065 0.39859 0.95515 0.87377 0.68437 0.08779 0.08542 0.20087 1.17425 0.81390 0.74552 0.57211 0.92830 0.93398 0.79901 0.12776 0.20631 0.24023 1.17421 0.81401 0.74166 0.53179 0.89167 0.84959 0.93992 0.13984 0.22718 0.27938 1.17431 0.81403 0.74869 0.53988 0.91256 0.95850 0.77166 0.06481 0.21474 0.22419 1.17427 0.81404 0.74562 0.52480 0.89673 0.83703 0.93009 0.14139 0.23473 0.14857 1.17440 0.81400 0.76912 0.28338 0.96337 0.82914 0.78676 -0.25289 -0.05887 0.17598 1.17441 0.81402 0.76988 0.28547 0.88274 0.81093 0.88108 -0.08177 0.10570 -0.16757 1.17438 0.81409 0.75596 0.51304 0.94462 0.92269 0.75614 0.09919 -0.02073 0.24013 1.17439 0.81409 0.75680 0.50183 0.88396 0.79563 0.94027 0.04712 0.17132 0.12034 1.17429 0.81407 0.74788 0.53710 0.92176 0.92852 0.80088 0.12486 0.14054 0.25137 1.17426 0.81411 0.74350 0.54177 0.90369 0.84902 0.90908 0.19410 0.24132 0.08314 0.51704 0.22965 0.51859 0.23220 0.51431 0.20716 0.51915 0.22638 0.52046 0.24803 0.52107 0.24960 0.51937 0.25289 0.51946 0.25613 0.49731 0.19650 0.49780 0.19885 0.49772 0.19717 0.49801 0.20024 -0.1536 -5.9849 -0.8676 6.0494 -70.0813 -92.7222 -86.8082 -2.8563 -4.3591 1.1239 13.1226 -9.5183 -3.6043 -2.8563 -4.3591 1.1239 -4.3575 -50.6217 -10.1903 -34.1803 -53.6802 -22.6013 38.3849 3.9627 5.2977 13.1870 -3290.9241 -966.6674 -438.8752 -102.2614 -55.2921 82.4921 -16.9288 -36.6855 23.8634 -678.8229 -698.5555 -267.3729 22.8456 -16.8353 -33.7755 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 0 200.1518999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,4,5,11,12,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2s7;s3s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.047421 0.000000 5.114738 8.586124 0.000000 2.404469 3.744925 6.262759 0.000000 2.405977 5.377046 3.743043 2.615047 0.000000 1.272902 5.001650 4.942405 1.504214 1.506404 0.000000 3.641006 2.449317 6.584185 1.416844 3.093688 2.553142 0.000000 2.841208 6.559541 2.447196 3.838224 1.414837 2.496831 4.332229 0.000000 2.864401 4.250729 7.448788 1.421068 3.843742 2.508996 2.457494 5.001715 0.000000 3.658465 5.059518 4.253011 3.103891 1.422557 2.568149 3.146372 2.456824 4.339846 0.000000 4.825362 1.396996 7.984213 2.468515 4.501838 3.857661 1.423559 5.755545 2.853855 4.397940 0.000000 4.240150 7.345461 1.395364 5.052561 2.467801 3.819533 5.328576 1.420065 6.282648 2.857649 6.722929 0.000000 4.249441 3.738296 8.693929 2.443107 5.024649 3.805303 2.820169 6.255987 1.409135 5.293681 2.459066 7.482879 0.000000 4.807100 6.036625 3.736642 4.502029 2.444123 3.845499 4.404651 2.816174 5.752225 1.412694 5.593686 2.459481 6.684181 0.000000 5.058021 2.452971 8.935904 2.832290 5.296933 4.335180 2.451132 6.578102 2.454232 5.325890 1.425119 7.679566 1.411056 6.626176 0.000000 5.048317 7.099437 2.453653 5.307883 2.832424 4.336580 5.342909 2.448193 6.585408 2.456980 6.637632 1.427766 7.652892 1.408866 7.684739 0.000000 3.952542 2.684475 5.923531 2.179806 2.790243 2.774158 1.096031 3.888671 3.449118 2.689554 2.182551 4.687052 3.915920 3.739841 3.445027 4.609925 0.000000 2.512735 7.054224 2.707735 4.081068 2.160069 2.651466 4.761145 1.096408 5.083274 3.437480 6.159827 2.194354 6.395295 3.911913 6.856456 3.452453 4.449690 0.000000 2.567850 5.343807 7.502261 2.171850 4.103150 2.683380 3.440088 5.098142 1.093637 4.781435 3.947094 6.428651 2.191735 6.161931 3.453495 6.870944 4.340499 5.024172 0.000000 3.989007 4.396643 5.345949 2.814737 2.189060 2.803821 2.697578 3.448965 3.907541 1.093456 3.734629 3.950619 4.657841 2.181517 4.594580 3.446710 2.466031 4.337854 4.479370 0.000000 4.927346 4.617823 9.616897 3.438052 5.972618 4.680710 3.916027 7.169846 2.173197 6.275246 3.446709 8.430488 1.095885 7.669064 2.168154 8.635180 5.011777 7.235606 2.529906 5.621017 0.000000 5.767095 6.195804 4.616693 5.176084 3.438989 4.737155 4.905623 3.912040 6.371233 2.175051 5.919142 3.447602 7.158286 1.096040 6.971972 2.166395 4.238824 5.007621 6.852535 2.510548 8.130169 0.000000 6.128386 2.693286 9.996437 3.929535 6.371784 5.432250 3.447187 7.658549 3.445646 6.320485 2.186893 8.733172 2.179073 7.576259 1.097256 8.680956 4.354420 7.943054 4.359768 5.526537 2.496130 7.835825 0.000000 6.118820 7.937114 2.694848 6.382746 3.929703 5.433694 6.339477 3.444505 7.664452 3.448302 7.586505 2.189448 8.704190 2.176972 8.679995 1.097288 5.546218 4.366182 7.955097 4.349178 9.691276 2.493942 9.648567 0.000000 6.235265 1.015496 8.136960 4.073720 5.226942 5.116508 2.664865 6.305171 4.850205 4.810635 2.106672 6.935728 4.561120 5.606543 3.376072 6.610224 2.466400 6.873694 5.925136 4.266476 5.511656 5.719288 3.705811 7.369547 0.000000 6.902674 1.015369 9.601166 4.569498 6.363414 5.909276 3.372574 7.562732 4.850145 6.026986 2.106290 8.359437 4.070657 6.994596 2.669098 8.089739 3.696728 8.034572 5.932038 5.301006 4.777526 7.088595 2.476680 8.909143 1.743437 0.000000 4.972044 8.961331 1.015662 6.425296 4.069581 5.034854 6.872552 2.662023 7.525477 4.850558 8.280648 2.103494 8.814442 4.558397 9.153104 3.376052 6.293423 2.490796 7.482318 5.929017 9.691311 5.509490 10.226286 3.707219 8.568600 9.970463 0.000000 6.094777 9.255292 1.015442 7.135428 4.568892 5.859855 7.366525 3.370620 8.352651 4.854165 8.743295 2.106220 9.571704 4.070448 9.752888 2.671019 6.635955 3.719687 8.435153 5.932214 10.512262 4.777928 10.797642 2.479645 8.736371 10.266588 1.743771 0.000000 1.1177423 0.2805588 0.2403797 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= 182 182 182 182 182 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 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= 7260 NPrTT= 37500 LenC2= 6551 LenP2D= 21937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.09D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.115059549730 -686.217284810560 -0.102225260831 -686.306738870024 -0.089454059464 -685.434739990774 0.871998879250 -686.308824542532 -0.874084551758 -686.403110239212 -0.094285696681 -686.404949464863 -0.001839225650 -686.405393878498 -0.000444413635 -686.405453172207 -0.000059293709 -686.405462343088 -0.000009170882 -686.405393050690 0.000069292398 -686.405393129125 -0.000000078435 -686.405393331656 -0.000000202531 -686.405393458576 -0.000000126920 -686.405393488072 -0.000000029496 -686.405393488758 -0.000000000686 -686.405393488792 -0.000000000033 -686.405393488800 -0.000000000008 -686.405393489 18 6.839451303447e+02 -3.585162380515e+03 1.221970335492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.04497035e-02 -2.35464305e+00 -3.41337223e-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 27 28 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002046940 0.047421335 -0.006413244 0.000564062 0.012952404 -0.001973784 -0.006849454 0.004010990 0.010166939 0.002058191 -0.012144638 0.001935257 -0.033073756 0.006226243 -0.007232110 0.011453384 -0.006441414 0.001555540 0.007730357 -0.007713202 0.001735220 0.001555734 -0.003034745 -0.015317527 -0.014295792 0.018694640 -0.003990852 0.004593445 -0.001001332 0.028366864 -0.001953662 -0.037170132 0.005138080 0.021601812 -0.013495537 -0.031927335 -0.002805793 0.002640605 -0.000679725 0.006187814 -0.001984714 0.006678436 -0.018085075 0.003782119 -0.002231154 0.010554870 -0.005364338 0.015670981 0.007464382 -0.000076560 0.000836592 -0.002490706 0.000744544 -0.005626540 0.006158635 0.004501856 0.000000114 -0.004464424 0.002804421 0.003407406 -0.005298446 0.002966312 -0.000897712 0.002864341 -0.000975373 0.005794246 -0.005227639 -0.004735336 0.000185930 0.005948681 -0.003539018 -0.000716620 0.001575664 -0.003588904 0.000734213 -0.001748332 -0.003448897 0.000383817 0.000899704 -0.000440145 -0.003825999 0.003035062 -0.001591184 -0.001757033 0.047421335 0.011051711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.425629510802 -686.425675490768 -0.000045979966 -686.425675154668 0.000000336101 -686.425675694169 -0.000000539501 -686.425675746684 -0.000000052515 -686.425675755537 -0.000000008853 -686.425675756774 -0.000000001237 -686.425675756876 -0.000000000102 -686.425675756839 0.000000000037 -686.425675756858 -0.000000000019 -686.425675757 10 6.829424348658e+02 -3.546340679422e+03 1.203231232134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.737569 -14.008720 -14.008643 -9.974838 -9.952897 -9.952303 -9.910517 -9.909331 -9.905896 -9.904788 -9.902425 -9.902103 -9.900845 -9.897126 -9.896995 -9.890544 -0.930968 -0.841673 -0.841448 -0.765199 -0.758954 -0.692452 -0.674934 -0.659795 -0.659324 -0.588839 -0.558213 -0.549313 -0.542939 -0.509122 -0.481545 -0.473000 -0.469711 -0.442019 -0.428196 -0.420910 -0.401128 -0.392484 -0.384018 -0.375990 -0.373942 -0.351273 -0.346540 -0.340422 -0.324792 -0.320882 -0.313895 -0.302350 -0.299280 -0.271866 -0.265395 -0.224270 -0.222927 -0.189560 -0.176095 -0.171858 -0.087848 -0.036775 -0.024860 -0.013293 0.023769 0.056451 0.057878 0.098573 0.103458 0.104506 0.107197 0.110140 0.122696 0.139127 0.144786 0.154081 0.156544 0.166443 0.172041 0.196069 0.198792 0.207464 0.211953 0.222759 0.230118 0.238962 0.248937 0.263135 0.269052 0.278326 0.287326 0.289264 0.299953 0.301790 0.305911 0.333565 0.336939 0.343249 0.347746 0.358826 0.367880 0.370201 0.376958 0.377781 0.383732 0.386079 0.393102 0.394724 0.405706 0.410856 0.417044 0.421276 0.429399 0.437791 0.442225 0.450625 0.452630 0.467862 0.469100 0.480792 0.484456 0.519878 0.527772 0.538485 0.544866 0.557168 0.561907 0.591643 0.626647 0.633034 0.637063 0.643221 0.653463 0.672270 0.681492 0.685174 0.704437 0.713728 0.757904 0.784660 0.789470 0.821279 0.846757 0.857962 0.901634 0.906206 0.908263 0.931693 0.937201 0.960284 0.962682 0.975826 0.999209 1.026989 1.047374 1.052653 1.072265 1.105947 1.110344 1.131690 1.143573 1.180686 1.185139 1.252482 1.262517 1.311500 1.322279 1.406039 1.419149 1.476202 1.489222 1.675870 22.264396 22.425833 22.533339 22.553428 22.561592 22.594108 22.633452 22.658856 22.681503 22.702924 22.713736 22.782872 22.787600 31.492094 31.493574 41.561425 29.117249 22.047127 22.047085 15.954988 15.957390 15.957469 15.953737 15.953695 15.955703 15.955224 15.955057 15.955814 15.953517 15.954289 15.953734 15.954518 2.601043 1.846994 1.844495 1.592577 1.566118 1.643653 1.614651 1.700155 1.704939 1.581582 1.438737 1.542225 1.531766 1.480572 1.274708 1.375279 1.363942 1.279961 1.365831 1.627364 1.446079 1.510673 1.373353 1.235740 1.254592 1.895889 1.203905 1.110830 1.414638 1.452897 1.443113 1.540102 1.500856 1.254035 1.347623 1.198095 1.374666 2.296255 1.481386 1.533304 1.754527 1.415583 1.473937 1.575370 1.827013 1.264968 1.270556 1.390513 1.484172 1.229783 1.282265 1.224347 1.725484 1.236629 1.190707 1.356706 1.252771 1.497824 1.397693 1.508734 1.477001 1.488001 1.877862 1.080591 1.076702 1.412288 1.174359 1.326894 1.419498 1.438196 1.361757 1.354542 1.237505 1.339782 1.465433 1.556209 1.622387 1.599259 1.495386 1.867865 1.728037 1.882569 2.042558 1.659971 1.875062 2.097298 1.840692 1.592028 1.682683 1.755946 2.124781 1.980673 2.201257 2.147236 2.285188 2.185587 1.972021 1.839873 1.673277 1.863187 2.324542 2.124546 2.048860 1.942846 2.142866 1.877918 2.371630 2.010316 2.850628 2.199892 2.605657 2.572429 2.673242 2.261825 2.404861 2.443212 2.556671 2.461497 2.588057 2.670192 2.577939 2.517119 2.442631 2.586405 2.970517 3.015992 3.156074 2.875281 2.800750 2.840098 2.846383 3.006498 2.947709 2.881122 2.922406 3.027109 2.999173 2.811276 2.769876 2.835524 2.744437 2.552678 2.551032 2.675304 2.654073 2.770484 2.807898 3.330726 3.268706 3.097405 3.131796 5.176736 57.413451 57.406888 57.416213 57.406740 57.405385 57.410039 57.402471 57.393511 57.388006 57.397585 57.396277 57.380333 57.383102 80.071141 80.071059 105.844259 6.829424348658D+02 PT3259.600S Sat Jun 3 14:35:24 2017 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.190815 -0.715899 -0.713933 0.381538 0.399972 -0.064702 -0.541367 -0.589235 -0.423358 -0.447263 0.515610 0.525110 -0.199526 -0.205758 -0.441285 -0.453992 0.253311 0.249205 0.278530 0.254469 0.231512 0.229328 0.227741 0.224417 0.306187 0.303350 0.305106 0.301749 0.00000 -9.95230 -9.91052 -9.90933 -9.90590 -9.90479 -9.90242 -9.90210 -9.90085 -9.89713 -9.89699 -9.89054 -0.93097 -0.84167 -0.84145 -0.76520 -0.75895 -0.69245 -0.67493 -0.65979 -0.65932 -0.58884 -0.55821 -0.54931 -0.54294 -0.50912 -0.48154 -0.47300 -0.46971 -0.44202 -0.42820 -0.42091 -0.40113 -0.39248 -0.38402 -0.37599 -0.37394 -0.35127 -0.34654 -0.34042 -0.32479 -0.32088 -0.31389 -0.30235 -0.29928 -0.27187 -0.26539 -0.22427 -0.22293 -0.18956 -0.17609 -0.17186 -0.08785 -0.03678 -0.02486 -0.01329 0.02377 0.05645 0.05788 0.09857 0.10346 0.10451 0.10720 0.11014 0.12270 0.13913 0.14479 0.15408 0.15654 0.16644 0.17204 0.19607 0.19879 0.20746 0.21195 0.22276 0.23012 0.23896 0.24894 0.26314 0.26905 0.27833 0.28733 0.28926 0.29995 0.30179 0.30591 0.33356 0.33694 0.34325 0.34775 0.35883 0.36788 0.37020 0.37696 0.37778 0.38373 0.38608 0.39310 0.39472 0.40571 0.41086 0.41704 0.42128 0.42940 0.43779 0.44222 0.45062 0.45263 0.46786 0.46910 0.48079 0.48446 0.51988 0.52777 0.53848 0.54487 0.55717 0.56191 0.59164 0.62665 0.63303 0.63706 0.64322 0.65346 0.67227 0.68149 0.68517 0.70444 0.71373 0.75790 0.78466 0.78947 0.82128 0.84676 0.85796 0.90163 0.90621 0.90826 0.93169 0.93720 0.96028 0.96268 0.97583 0.99921 1.02699 1.04737 1.05265 1.07226 1.10595 1.11034 1.13169 1.14357 1.18069 1.18514 1.25248 1.26252 1.31150 1.32228 1.40604 1.41915 1.47620 1.48922 1.67587 22.26440 22.42583 22.53334 22.55343 22.56159 22.59411 22.63345 22.65886 22.68150 22.70292 22.71374 22.78287 22.78760 31.49209 31.49357 41.56142 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13254 0.85915 0.97443 0.87709 1.34934 1.00900 1.00308 0.45324 0.28485 0.29079 1.15902 0.83143 0.80935 0.75746 0.98936 0.96351 1.20441 0.23433 0.21970 0.53826 1.15902 0.83142 0.80996 0.75660 0.97140 1.18402 1.00175 0.21732 0.50916 0.26208 1.17437 0.81387 0.75434 0.45004 0.90045 0.90835 0.79255 -0.09473 -0.24224 0.18258 1.17438 0.81387 0.75422 0.44927 0.89731 0.80213 0.90104 -0.10800 0.16706 -0.19412 1.17460 0.81367 0.78656 0.42224 0.93568 0.77432 0.76270 0.06292 0.13392 0.14094 1.17430 0.81398 0.74235 0.58169 0.90804 0.91818 0.80990 0.13718 0.21664 0.25811 1.17430 0.81404 0.74286 0.57739 0.89205 0.81784 0.92585 0.14437 0.21736 0.25644 1.17435 0.81406 0.74872 0.55927 0.89640 0.93455 0.78872 0.07063 0.21461 0.22115 1.17435 0.81402 0.74797 0.56240 0.92578 0.79502 0.90066 0.14795 0.22909 0.11700 1.17443 0.81407 0.76739 0.31002 0.94155 0.82983 0.78660 -0.21114 -0.06370 0.15858 1.17443 0.81407 0.76750 0.31536 0.86570 0.80878 0.88386 -0.07913 0.11076 -0.15718 1.17442 0.81412 0.75543 0.52293 0.92633 0.90935 0.76905 0.08660 0.02514 0.21455 1.17441 0.81413 0.75530 0.51735 0.90521 0.78382 0.91599 -0.03395 0.23035 0.14700 1.17433 0.81413 0.74601 0.55346 0.90666 0.90400 0.81535 0.13552 0.11853 0.25758 1.17434 0.81413 0.74625 0.55427 0.92218 0.81810 0.88441 0.17966 0.24069 0.08837 0.51407 0.22685 0.51022 0.22602 0.51166 0.22001 0.51500 0.21647 0.51624 0.26056 0.51637 0.26164 0.51508 0.26618 0.51505 0.26595 0.49529 0.19649 0.49567 0.19869 0.49452 0.19269 0.49581 0.19923 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.233521 -0.706819 -0.702735 0.360406 0.342856 -0.007567 -0.560369 -0.562481 -0.422456 -0.414250 0.492373 0.495860 -0.197934 -0.209610 -0.425594 -0.422390 0.259078 0.263760 0.268331 0.268532 0.223201 0.221988 0.218738 0.219000 0.308228 0.305633 0.312787 0.304957 0.00000 5.06975495e-01 -1.74166507e+00 6.70053404e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2886 -4.4269 1.7031 4.9151 -58.6165 -88.9451 -93.2775 3.3310 -11.1401 -2.2474 21.6632 -8.6654 -12.9978 3.3310 -11.1401 -2.2474 70.0952 -5.6622 26.2568 -42.5146 -27.3658 -6.9787 36.1166 0.8533 33.1127 4.7552 -3362.3275 -691.6838 -572.7738 -45.7961 -108.8415 51.5816 150.5276 149.2435 179.4213 -790.4811 -769.8964 -256.1451 -36.2071 38.1331 3.5871 0 -686.4256758 2.792E-9 3.175E-5 16.1060643,-6.4425129,-9.6635515,2.4765404,-8.2824279,-1.6708736 C01 [X(C13H12N2O1)] 0.5069755 -1.7416651 0.6700534 @ -0.000008654 -0.000029757 -0.000029794 0.000016356 0.000025492 0.000048144 -0.000008607 0.000019540 0.000015149 -0.000059893 -0.000029908 -0.000040500 -0.000020319 -0.000050094 -0.000004383 0.000066033 0.000183516 0.000061548 0.000027460 -0.000023408 0.000018597 -0.000059252 -0.000009099 -0.000075876 0.000007343 0.000002231 0.000014587 -0.000007355 -0.000016031 -0.000000983 -0.000001763 -0.000036215 -0.000017647 0.000066257 -0.000030831 -0.000011066 0.000007651 0.000031981 -0.000009553 -0.000005829 -0.000019973 0.000035014 -0.000030264 -0.000006050 0.000004380 0.000029618 0.000027924 -0.000004205 -0.000002207 -0.000005100 0.000009261 0.000019008 0.000013269 0.000015758 0.000004123 0.000010569 -0.000002788 -0.000021305 -0.000019890 -0.000001566 -0.000003840 0.000007343 0.000008291 0.000006375 0.000004135 0.000009962 -0.000007240 -0.000003838 0.000000764 0.000002348 -0.000018523 -0.000000530 -0.000001627 -0.000012211 -0.000021679 -0.000009070 -0.000002088 -0.000018142 -0.000001097 0.000000595 0.000001808 -0.000004250 -0.000013578 -0.000004551 200.1518999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,4,5,11,12,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2s7;s3s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000069145 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,4,5,11,12,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2s7;s3s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4627.inp" -scrdir="/scratch/" chk=000069145-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 000069145 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000041 0.047223 0.015448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.639762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.7413893725 184 432 184 56 56 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 0 200.1518999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,4,5,11,12,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2s7;s3s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.047421 0.000000 5.114739 8.586124 0.000000 2.404469 3.744925 6.262759 0.000000 2.405976 5.377046 3.743044 2.615047 0.000000 1.272902 5.001649 4.942405 1.504213 1.506404 0.000000 3.641006 2.449317 6.584186 1.416843 3.093688 2.553141 0.000000 2.841207 6.559540 2.447197 3.838223 1.414837 2.496831 4.332229 0.000000 2.864401 4.250728 7.448788 1.421069 3.843743 2.508995 2.457493 5.001715 0.000000 3.658464 5.059518 4.253011 3.103891 1.422556 2.568149 3.146372 2.456823 4.339846 0.000000 4.825362 1.396995 7.984214 2.468515 4.501839 3.857661 1.423559 5.755545 2.853855 4.397940 0.000000 4.240149 7.345460 1.395364 5.052561 2.467801 3.819533 5.328576 1.420065 6.282648 2.857649 6.722929 0.000000 4.249441 3.738295 8.693929 2.443108 5.024650 3.805304 2.820169 6.255986 1.409136 5.293681 2.459066 7.482879 0.000000 4.807098 6.036624 3.736643 4.502028 2.444123 3.845498 4.404651 2.816173 5.752224 1.412693 5.593686 2.459481 6.684181 0.000000 5.058021 2.452970 8.935904 2.832290 5.296934 4.335179 2.451131 6.578101 2.454232 5.325890 1.425118 7.679565 1.411056 6.626175 0.000000 5.048317 7.099437 2.453653 5.307883 2.832424 4.336580 5.342909 2.448193 6.585409 2.456980 6.637633 1.427767 7.652893 1.408866 7.684739 0.000000 3.952542 2.684474 5.923531 2.179806 2.790244 2.774157 1.096031 3.888671 3.449118 2.689554 2.182551 4.687052 3.915920 3.739841 3.445026 4.609925 0.000000 2.512735 7.054224 2.707736 4.081068 2.160069 2.651467 4.761146 1.096409 5.083274 3.437480 6.159828 2.194354 6.395295 3.911913 6.856456 3.452453 4.449691 0.000000 2.567850 5.343806 7.502262 2.171850 4.103150 2.683380 3.440087 5.098141 1.093637 4.781434 3.947094 6.428651 2.191735 6.161930 3.453495 6.870944 4.340499 5.024172 0.000000 3.989006 4.396643 5.345949 2.814737 2.189059 2.803821 2.697578 3.448963 3.907541 1.093456 3.734629 3.950619 4.657841 2.181516 4.594580 3.446710 2.466032 4.337854 4.479370 0.000000 4.927346 4.617823 9.616898 3.438052 5.972618 4.680710 3.916027 7.169845 2.173197 6.275247 3.446709 8.430488 1.095885 7.669064 2.168155 8.635181 5.011778 7.235606 2.529907 5.621018 0.000000 5.767095 6.195804 4.616693 5.176083 3.438989 4.737154 4.905623 3.912040 6.371233 2.175050 5.919143 3.447602 7.158286 1.096040 6.971971 2.166395 4.238824 5.007621 6.852534 2.510547 8.130169 0.000000 6.128385 2.693286 9.996437 3.929535 6.371784 5.432249 3.447187 7.658548 3.445646 6.320485 2.186892 8.733172 2.179073 7.576258 1.097255 8.680956 4.354419 7.943054 4.359768 5.526537 2.496130 7.835824 0.000000 6.118819 7.937114 2.694848 6.382746 3.929702 5.433694 6.339477 3.444505 7.664452 3.448301 7.586505 2.189448 8.704190 2.176972 8.679994 1.097287 5.546219 4.366182 7.955097 4.349177 9.691276 2.493942 9.648567 0.000000 6.235264 1.015496 8.136960 4.073720 5.226943 5.116508 2.664865 6.305171 4.850205 4.810636 2.106672 6.935728 4.561119 5.606543 3.376072 6.610224 2.466400 6.873695 5.925136 4.266476 5.511657 5.719288 3.705810 7.369548 0.000000 6.902673 1.015369 9.601166 4.569498 6.363415 5.909276 3.372574 7.562732 4.850145 6.026987 2.106290 8.359437 4.070657 6.994596 2.669098 8.089739 3.696728 8.034572 5.932038 5.301006 4.777526 7.088595 2.476680 8.909143 1.743437 0.000000 4.972044 8.961331 1.015662 6.425296 4.069581 5.034854 6.872552 2.662023 7.525476 4.850557 8.280647 2.103494 8.814442 4.558396 9.153103 3.376052 6.293423 2.490795 7.482317 5.929016 9.691311 5.509490 10.226285 3.707219 8.568600 9.970462 0.000000 6.094777 9.255293 1.015441 7.135428 4.568892 5.859856 7.366526 3.370621 8.352651 4.854165 8.743295 2.106220 9.571704 4.070448 9.752888 2.671019 6.635955 3.719687 8.435152 5.932213 10.512263 4.777928 10.797641 2.479645 8.736372 10.266588 1.743772 0.000000 C13H12N2O 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 0 200.1518999999999 AuxInfo=1/0/N:13,14,9,10,15,16,7,8,4,5,11,12,6,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:28O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s1s4s5;s4;s5;s4;s5;s2s7;s3s8;s9;s10;s11s13;s12s14;s7;s8;s9;s10;s13;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1177426 0.2805588 0.2403797 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= 7260 NPrTT= 37500 LenC2= 6551 LenP2D= 21937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.09D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.151276855583 -686.244649201273 -0.093372345690 -686.307131839127 -0.062482637854 -685.674841946336 0.632289892791 -686.368107295264 -0.693265348928 -686.421178231358 -0.053070936094 -686.425087100216 -0.003908868858 -686.425534396406 -0.000447296190 -686.425619560425 -0.000085164019 -686.425629838300 -0.000010277875 -686.425675816882 -0.000045978582 -686.425675395583 0.000000421299 -686.425676106003 -0.000000710420 -686.425676189027 -0.000000083024 -686.425676215909 -0.000000026883 -686.425676217101 -0.000000001192 -686.425676217224 -0.000000000123 -686.425676217254 -0.000000000030 -686.425676217 18 6.829425005106e+02 -3.546340889631e+03 1.203231323531e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022787. 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= 17020 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= 8.24D-15 1.15D-09 XBig12= 5.63D+02 1.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.38D+02 2.23D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 5.10D-01 7.07D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.77D-04 1.31D-03. 63 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 5.04D-08 1.58D-05. 7 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 5.09D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.63D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.815 -1.581 164.746 14.437 3.290 89.278 427.717 4.461 389.614 43.902 16.262 161.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1377.400S Sat Jun 3 14:41:16 2017 -18.73756 -14.00872 -14.00865 -9.97484 -9.95290 -9.95230 -9.91051 -9.90933 -9.90589 -9.90478 -9.90243 -9.90211 -9.90085 -9.89712 -9.89699 -9.89054 -0.93097 -0.84167 -0.84145 -0.76520 -0.75895 -0.69245 -0.67493 -0.65980 -0.65933 -0.58884 -0.55821 -0.54931 -0.54294 -0.50912 -0.48154 -0.47300 -0.46971 -0.44202 -0.42819 -0.42091 -0.40113 -0.39248 -0.38402 -0.37599 -0.37394 -0.35127 -0.34654 -0.34042 -0.32479 -0.32088 -0.31389 -0.30235 -0.29928 -0.27187 -0.26539 -0.22427 -0.22293 -0.18955 -0.17610 -0.17186 -0.08785 -0.03677 -0.02486 -0.01329 0.02377 0.05645 0.05788 0.09858 0.10346 0.10451 0.10720 0.11014 0.12269 0.13913 0.14479 0.15408 0.15654 0.16645 0.17204 0.19607 0.19879 0.20746 0.21195 0.22277 0.23013 0.23895 0.24895 0.26316 0.26904 0.27833 0.28735 0.28926 0.29994 0.30179 0.30591 0.33357 0.33696 0.34325 0.34774 0.35883 0.36786 0.37020 0.37697 0.37774 0.38375 0.38609 0.39311 0.39476 0.40571 0.41084 0.41707 0.42125 0.42939 0.43782 0.44223 0.45063 0.45262 0.46788 0.46911 0.48081 0.48448 0.51987 0.52777 0.53850 0.54485 0.55715 0.56191 0.59164 0.62665 0.63303 0.63706 0.64322 0.65345 0.67224 0.68148 0.68518 0.70444 0.71371 0.75790 0.78466 0.78948 0.82127 0.84673 0.85797 0.90164 0.90621 0.90827 0.93169 0.93721 0.96030 0.96267 0.97583 0.99920 1.02700 1.04739 1.05264 1.07229 1.10591 1.11035 1.13172 1.14359 1.18067 1.18516 1.25249 1.26254 1.31150 1.32229 1.40603 1.41914 1.47621 1.48922 1.67585 22.26440 22.42583 22.53334 22.55343 22.56159 22.59411 22.63345 22.65886 22.68150 22.70292 22.71374 22.78287 22.78760 31.49209 31.49357 41.56143 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 O N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.233560 -0.706797 -0.702710 0.360456 0.342942 -0.007525 -0.560393 -0.562425 -0.422477 -0.414270 0.492385 0.495821 -0.197934 -0.209643 -0.425614 -0.422454 0.259108 0.263739 0.268330 0.268511 0.223208 0.221994 0.218725 0.218987 0.308221 0.305628 0.312787 0.304957 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 O N N C C C C C C C C C C C C C -0.233560 -0.092947 -0.084966 0.360456 0.342942 -0.007525 -0.301284 -0.298686 -0.154147 -0.145759 0.492385 0.495821 0.025274 0.012350 -0.206889 -0.203466 0.00000 -3.51764048e-01 1.85354190e+00 -4.24134444e-01 2.43815312e+02 -1.58108412e+00 1.64745539e+02 1.44366535e+01 3.29029534e+00 8.92775829e+01 -7.7208 -0.0008 -0.0007 -0.0006 2.1242 6.0505 37.5708 51.1445 76.5948 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 37.5469 51.0780 76.5944 130.4159 181.7642 190.8928 219.3964 234.2374 262.2882 350.6989 353.4930 363.8775 371.4822 379.2591 386.7607 393.2425 435.4282 436.9057 508.4397 525.6288 527.0863 535.6572 614.5483 645.3150 684.1604 691.6098 702.5015 749.8008 795.3335 805.4873 819.6410 881.2581 891.8358 904.0842 904.9026 909.9295 972.5816 974.7601 977.3153 982.4742 987.9983 1030.3984 1044.7844 1096.7086 1105.4367 1138.3208 1177.8352 1181.5242 1239.4603 1296.3452 1312.0491 1325.7566 1334.1810 1394.9884 1399.1524 1448.0696 1453.6847 1484.0880 1486.4476 1539.7077 1584.1985 1591.6041 1620.4739 1624.8680 1641.3667 1643.5721 3116.9989 3118.4292 3133.5953 3135.2684 3141.6261 3143.9140 3169.1046 3172.5077 3567.0938 3568.0683 3707.6781 3708.6268 5.3034 4.4987 4.7781 6.0642 4.6561 4.9016 3.4973 3.7389 5.1869 1.4498 3.4090 1.1742 1.0602 3.6861 1.8283 1.4335 3.0105 3.2469 4.9004 4.7533 5.6855 5.6630 5.1156 6.8376 2.2976 4.7231 2.2835 2.5407 1.5016 3.7530 2.2731 1.5800 1.5047 1.8533 1.4510 2.8934 1.3451 2.0537 2.0186 5.2171 2.4692 1.5326 1.6850 1.7010 1.4153 1.6400 1.0811 1.0841 2.2549 1.5474 1.4513 2.0418 2.9247 8.4681 8.3534 3.4356 3.7234 2.8363 2.9217 9.9580 6.0786 6.4040 4.2671 3.7685 1.2577 1.3268 1.0872 1.0875 1.0910 1.0912 1.0929 1.0930 1.0961 1.0962 1.0449 1.0449 1.1040 1.1040 0.0044 0.0069 0.0165 0.0608 0.0906 0.1052 0.0992 0.1209 0.2102 0.1051 0.2510 0.0916 0.0862 0.3124 0.1611 0.1306 0.3363 0.3652 0.7464 0.7738 0.9306 0.9573 1.1383 1.6776 0.6336 1.3311 0.6640 0.8416 0.5596 1.4346 0.8998 0.7230 0.7051 0.8925 0.7000 1.4115 0.7496 1.1497 1.1360 2.9670 1.4201 0.9587 1.0837 1.2054 1.0190 1.2521 0.8837 0.8917 2.0410 1.5321 1.4720 2.1144 3.0673 9.7091 9.6348 4.2446 4.6358 3.6806 3.8035 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