Gaussian 09 GINC-KIMIK2033 CBGUSER 000266801 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:8,4,5,12,11,3,7,10,9,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24OOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s1s6;s2s7;s9;s10s11;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17739.inp" -scrdir="/scratch/" chk=000266801.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 9 23 10 24 4 6 8 13 5 14 15 7 16 17 7 9 10 18 19 20 11 12 12 21 22 1.3803 0.9868 1.3802 0.9866 1.5599 1.512 1.5263 1.1172 1.5485 1.102 1.1008 1.499 1.1058 1.1058 1.4032 1.4025 1.4034 1.0959 1.0939 1.1005 1.4034 1.4024 1.3984 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 4 6 6 8 3 3 3 5 5 14 4 4 4 7 7 16 3 3 7 5 5 6 3 3 3 18 18 19 1 1 6 2 2 7 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 23 24 6 8 13 8 13 13 5 14 15 14 15 15 7 16 17 16 17 17 7 9 9 6 10 10 18 19 20 19 20 20 6 11 11 7 12 12 12 21 21 11 22 22 111.4437 111.428 104.2287 112.9493 109.6796 111.9756 108.8619 109.0068 107.6535 110.9642 110.4407 110.506 110.9165 106.3945 104.9638 111.9141 111.9001 111.0924 111.0211 106.065 111.4383 129.2175 119.342 111.6643 128.7136 119.622 111.7904 111.616 110.289 107.9852 107.0454 107.9211 116.6286 122.397 120.9744 116.2557 122.8739 120.8704 119.6285 120.5264 119.845 119.5627 120.5518 119.8854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 23 23 24 24 6 6 6 8 8 8 13 13 13 4 4 8 8 13 13 4 4 4 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 3 3 9 9 3 3 7 7 5 5 6 6 1 1 6 6 2 2 7 7 9 9 21 21 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 9 9 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 11 7 12 5 14 15 5 14 15 5 14 15 7 9 7 9 7 9 18 19 20 18 19 20 18 19 20 7 16 17 7 16 17 7 16 17 6 10 6 10 6 10 5 10 5 10 1 11 1 11 2 12 2 12 12 21 12 21 11 22 11 22 10 22 10 22 178.9279 -1.0426 179.9152 -0.0977 2.2528 -118.7856 123.4803 124.0294 2.991 -114.7432 -114.1641 124.7975 7.0634 -1.6321 178.9184 -124.0505 56.5001 115.3531 -64.0963 -57.1886 63.8824 -176.1594 60.1147 -178.8143 -58.8561 -179.3731 -58.3022 61.6561 -2.0813 -122.681 118.4245 119.2437 -1.356 -120.2505 -123.0109 116.3894 -2.5051 1.1162 -178.9954 122.2574 -57.8541 -119.9694 59.919 0.3443 -179.5556 179.855 -0.0449 -0.5041 179.4668 -179.9162 0.0547 0.1106 -179.8768 179.9914 0.004 179.9464 -0.0728 -0.0228 179.958 -179.9585 0.0379 0.028 -179.9756 -0.0186 179.985 -179.9996 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4473 LenP2D= 15836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.33D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00402 0.00780 0.01235 0.01548 0.01621 0.01954 0.02055 0.02057 0.02071 0.02087 0.02120 0.02494 0.03168 0.03371 0.04377 0.04986 0.05393 0.05540 0.05635 0.05787 0.06029 0.07183 0.07562 0.08282 0.10235 0.13133 0.14359 0.15687 0.15988 0.16005 0.16068 0.16104 0.16391 0.19131 0.20747 0.22488 0.23707 0.24695 0.25065 0.25172 0.26309 0.27204 0.29526 0.30763 0.31698 0.32117 0.32980 0.33138 0.33503 0.33670 0.33884 0.34306 0.34696 0.35250 0.35370 0.39976 0.41619 0.42079 0.44436 0.45294 0.46729 0.49109 0.49886 0.50125 0.55560 RFO step: Lambda=-4.82451004D-08. 1 2 0.00076255 0.00000032 0.00000131 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.67431 1.86912 2.67236 1.86926 2.96180 2.88030 2.93382 2.09031 2.95230 2.08764 2.09035 2.86934 2.09441 2.08634 2.66772 2.66716 2.66645 2.09002 2.08964 2.08674 2.67336 2.67375 2.67554 2.07451 2.07442 1.92828 1.92883 1.78393 1.97622 1.94270 1.94332 1.93528 1.88243 1.85317 1.95388 1.90842 1.96404 1.90421 1.87949 1.79656 1.95089 1.97264 1.92444 1.96280 1.85839 1.94060 2.24334 2.09858 1.93412 2.24693 2.10205 1.93646 1.93014 1.92891 1.88892 1.88807 1.88989 2.04852 2.14830 2.08637 2.04731 2.15090 2.08497 2.09736 2.10218 2.08364 2.09693 2.10251 2.08374 3.11242 -0.02577 -3.12879 0.00957 -0.43483 -2.58452 1.61735 1.65741 -0.49228 -2.57359 -2.50162 1.63188 -0.44943 0.28624 -2.89485 -1.82887 1.27324 2.35828 -0.82280 -0.96301 1.13325 -3.05739 1.03557 3.13183 -1.05881 -3.12062 -1.02436 1.06818 0.42716 -1.63792 2.54894 2.57045 0.50536 -1.59096 -1.62782 2.59028 0.49396 -0.25801 2.89748 1.82553 -1.30217 -2.38645 0.76904 -0.01942 3.10960 -3.12526 0.00376 0.03258 -3.11228 3.13156 -0.01331 -0.00990 3.13480 -3.13643 0.00828 -3.13422 0.00947 0.01085 -3.12865 3.13419 -0.00806 -0.01071 3.13023 0.00116 -3.13978 3.14068 -0.00026 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00003 -0.00002 0.00009 -0.00001 -0.00002 0.00007 0.00002 -0.00001 -0.00004 -0.00006 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00004 -0.00002 0.00015 -0.00017 0.00002 0.00022 -0.00009 0.00003 -0.00010 -0.00006 0.00000 0.00005 -0.00011 0.00010 -0.00007 0.00003 0.00000 0.00009 -0.00004 -0.00005 0.00009 -0.00013 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00035 -0.00020 -0.00013 -0.00032 0.00099 0.00102 0.00105 0.00118 0.00121 0.00125 0.00117 0.00120 0.00123 -0.00072 -0.00060 -0.00078 -0.00066 -0.00080 -0.00067 0.00009 0.00008 0.00008 0.00023 0.00022 0.00022 0.00013 0.00012 0.00012 -0.00091 -0.00081 -0.00080 -0.00094 -0.00084 -0.00082 -0.00104 -0.00093 -0.00092 0.00049 0.00041 0.00036 0.00028 0.00033 0.00025 0.00014 0.00021 0.00003 0.00010 -0.00011 -0.00025 0.00003 -0.00012 -0.00011 0.00006 -0.00020 -0.00002 -0.00010 -0.00017 0.00005 -0.00002 0.00014 0.00018 -0.00004 0.00000 0.00003 -0.00001 0.00010 0.00006 -0.00005 -0.00002 -0.00002 0.00000 0.00001 0.00006 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00002 -0.00007 0.00007 0.00000 0.00002 0.00001 0.00001 0.00006 0.00000 0.00007 0.00004 -0.00007 0.00002 0.00003 0.00006 0.00016 0.00002 -0.00003 0.00007 -0.00016 0.00006 0.00004 0.00010 -0.00001 -0.00007 -0.00001 0.00000 -0.00001 -0.00007 0.00027 -0.00006 0.00005 -0.00007 -0.00010 -0.00004 -0.00002 0.00007 0.00011 -0.00012 0.00001 -0.00003 0.00005 0.00003 -0.00002 0.00000 -0.00003 0.00011 -0.00001 -0.00010 0.00009 -0.00003 -0.00006 0.00005 -0.00005 0.00001 0.00004 -0.00006 0.00003 0.00074 0.00079 0.00074 0.00057 0.00023 0.00017 0.00024 0.00004 -0.00002 0.00005 0.00012 0.00006 0.00013 -0.00024 -0.00021 -0.00015 -0.00011 -0.00013 -0.00010 0.00002 0.00000 0.00001 -0.00008 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00017 -0.00031 -0.00034 -0.00012 -0.00026 -0.00029 -0.00014 -0.00028 -0.00031 0.00003 0.00029 0.00033 0.00058 0.00019 0.00045 0.00014 -0.00009 0.00012 -0.00012 0.00006 0.00002 0.00009 0.00005 -0.00027 -0.00011 0.00001 0.00017 -0.00008 -0.00002 -0.00003 0.00003 0.00002 0.00013 -0.00015 -0.00004 0.00008 -0.00002 0.00002 -0.00008 -0.00009 -0.00003 -0.00006 -0.00001 0.00010 0.00005 0.00000 0.00002 0.00005 0.00001 -0.00007 -0.00005 -0.00006 0.00007 0.00001 0.00000 0.00003 0.00002 0.00007 -0.00003 0.00005 -0.00001 -0.00006 0.00002 0.00003 0.00002 0.00016 0.00008 -0.00007 0.00005 -0.00001 -0.00011 0.00006 0.00032 -0.00010 -0.00004 -0.00010 -0.00007 -0.00001 -0.00001 0.00015 0.00004 -0.00003 -0.00005 -0.00009 0.00005 -0.00006 0.00002 0.00021 -0.00026 0.00005 -0.00005 0.00007 0.00002 -0.00003 0.00002 -0.00004 0.00010 -0.00001 -0.00009 0.00007 -0.00001 -0.00006 0.00007 -0.00007 0.00000 0.00002 -0.00006 0.00005 0.00040 0.00059 0.00061 0.00025 0.00122 0.00119 0.00130 0.00122 0.00119 0.00130 0.00128 0.00126 0.00136 -0.00097 -0.00081 -0.00093 -0.00077 -0.00092 -0.00077 0.00010 0.00008 0.00009 0.00015 0.00013 0.00014 0.00005 0.00003 0.00004 -0.00109 -0.00112 -0.00114 -0.00106 -0.00109 -0.00111 -0.00118 -0.00121 -0.00123 0.00052 0.00070 0.00068 0.00086 0.00051 0.00069 0.00029 0.00012 0.00015 -0.00001 -0.00005 -0.00023 0.00012 -0.00007 -0.00039 -0.00005 -0.00019 0.00014 -0.00018 -0.00019 0.00002 0.00001 0.00017 0.00031 -0.00019 -0.00005 0.00011 -0.00003 0.00012 -0.00002 2.67422 1.86909 2.67230 1.86925 2.96190 2.88035 2.93382 2.09033 2.95235 2.08765 2.09028 2.86929 2.09435 2.08641 2.66773 2.66716 2.66648 2.09004 2.08971 2.08670 2.67341 2.67374 2.67548 2.07453 2.07445 1.92830 1.92900 1.78401 1.97615 1.94275 1.94331 1.93517 1.88249 1.85350 1.95378 1.90838 1.96394 1.90415 1.87948 1.79655 1.95104 1.97267 1.92441 1.96275 1.85830 1.94065 2.24328 2.09860 1.93433 2.24668 2.10209 1.93642 1.93021 1.92893 1.88889 1.88809 1.88985 2.04861 2.14829 2.08628 2.04738 2.15090 2.08491 2.09744 2.10211 2.08364 2.09695 2.10245 2.08379 3.11282 -0.02518 -3.12818 0.00982 -0.43362 -2.58333 1.61865 1.65863 -0.49108 -2.57230 -2.50033 1.63314 -0.44807 0.28527 -2.89566 -1.82979 1.27247 2.35735 -0.82357 -0.96291 1.13333 -3.05730 1.03572 3.13196 -1.05867 -3.12058 -1.02434 1.06822 0.42608 -1.63904 2.54781 2.56939 0.50427 -1.59207 -1.62900 2.58907 0.49273 -0.25749 2.89818 1.82621 -1.30131 -2.38594 0.76973 -0.01913 3.10973 -3.12511 0.00375 0.03254 -3.11252 3.13168 -0.01338 -0.01029 3.13475 -3.13662 0.00842 -3.13440 0.00929 0.01087 -3.12864 3.13436 -0.00775 -0.01090 3.13018 0.00127 -3.13981 3.14080 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000013 0.003538 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.165822e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 9 23 10 24 4 6 8 13 5 14 15 7 16 17 7 9 10 18 19 20 11 12 12 21 22 1.4152 0.9891 1.4142 0.9892 1.5673 1.5242 1.5525 1.1061 1.5623 1.1047 1.1062 1.5184 1.1083 1.104 1.4117 1.4114 1.411 1.106 1.1058 1.1043 1.4147 1.4149 1.4158 1.0978 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 4 4 4 6 6 8 3 3 3 5 5 14 4 4 4 7 7 16 3 3 7 5 5 6 3 3 3 18 18 19 1 1 6 2 2 7 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 23 24 6 8 13 8 13 13 5 14 15 14 15 15 7 16 17 16 17 17 7 9 9 6 10 10 18 19 20 19 20 20 6 11 11 7 12 12 12 21 21 11 22 22 110.4822 110.5141 102.2119 113.2289 111.3085 111.344 110.8834 107.8551 106.179 111.9493 109.3443 112.5314 109.1033 107.6867 102.9356 111.7778 113.0238 110.2621 112.4602 106.4781 111.1882 128.5341 120.24 110.8171 128.7398 120.4384 110.9512 110.5888 110.5183 108.2272 108.1784 108.2827 117.3713 123.0885 119.54 117.302 123.2377 119.4601 120.1701 120.4461 119.3837 120.1453 120.4651 119.3896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 23 23 24 24 6 6 6 8 8 8 13 13 13 4 4 8 8 13 13 4 4 4 6 6 6 13 13 13 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 3 3 9 9 3 3 7 7 5 5 6 6 1 1 6 6 2 2 7 7 9 9 21 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 9 9 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 11 7 12 5 14 15 5 14 15 5 14 15 7 9 7 9 7 9 18 19 20 18 19 20 18 19 20 7 16 17 7 16 17 7 16 17 6 10 6 10 6 10 5 10 5 10 1 11 1 11 2 12 2 12 12 21 12 21 11 22 11 22 10 22 10 178.3285 -1.4766 -179.2664 0.5481 -24.9141 -148.082 92.6674 94.9625 -28.2054 -147.456 -143.3321 93.5 -25.7506 16.4001 -165.8624 -104.7863 72.9511 135.1193 -47.1432 -55.1765 64.9303 -175.1756 59.3337 179.4406 -60.6654 -178.7985 -58.6917 61.2024 24.4747 -93.846 146.0436 147.2757 28.9551 -91.1553 -93.2672 148.4121 28.3017 -14.783 166.0131 104.5949 -74.6089 -136.7336 44.0626 -1.1126 178.1672 -179.0641 0.2157 1.8669 -178.3208 179.4249 -0.7627 -0.5672 179.611 -179.7041 0.4741 -179.5774 0.5428 0.6215 -179.2583 179.5759 -0.4618 -0.6134 179.3489 0.0665 -179.8962 179.9476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:8,4,5,12,11,3,7,10,9,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24OOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s1s6;s2s7;s9;s10s11;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.540682 0.000000 2.977793 4.764733 0.000000 4.449623 4.423191 1.559858 0.000000 4.762861 2.952277 2.509219 1.548540 0.000000 2.368018 3.656568 1.511972 2.424584 2.401818 0.000000 3.657085 2.363960 2.409522 2.417351 1.498966 1.403169 0.000000 3.098492 5.823101 1.526254 2.572777 3.655453 2.518455 3.538123 0.000000 1.380289 4.162751 2.633353 3.806878 3.719043 1.402497 2.421683 3.210354 0.000000 4.163317 1.380191 3.731309 3.797701 2.616853 2.425942 1.403427 4.749820 2.784104 0.000000 2.439389 3.703644 3.889749 4.810956 4.301678 2.441853 2.812436 4.519873 1.403438 2.420173 0.000000 3.701664 2.443944 4.317691 4.807548 3.872891 2.816590 2.440498 5.156178 2.421885 1.402394 1.398371 0.000000 3.048573 5.409274 1.117196 2.203407 3.215933 2.150898 3.114333 2.165232 2.985251 4.356853 4.274942 4.830731 0.000000 5.048018 5.013837 2.208493 1.101953 2.192672 3.173064 3.164269 2.577638 4.498274 4.485378 5.514819 5.509707 2.971770 0.000000 5.076112 5.047312 2.200987 1.100825 2.197032 3.200544 3.193633 3.271319 4.532560 4.522636 5.556292 5.552457 2.324169 1.763771 0.000000 5.483076 2.964133 3.291530 2.213326 1.105761 3.167457 2.159303 4.125582 4.406050 2.959720 4.855969 4.269849 4.150062 2.347382 2.930851 0.000000 5.462771 2.989671 3.261659 2.213178 1.105797 3.152212 2.158438 4.571060 4.391964 2.970372 4.850172 4.274344 3.688859 2.948456 2.354422 1.766985 0.000000 3.583282 5.620924 2.184525 2.823593 3.642794 2.797114 3.548692 1.095871 3.484604 4.648158 4.607985 5.097841 3.094594 2.533539 3.728010 3.825058 4.685063 0.000000 3.996847 6.694491 2.180894 2.872295 4.229450 3.475171 4.405675 1.093943 4.236778 5.700539 5.578213 6.198726 2.505877 2.655286 3.300984 4.668322 5.053056 1.771432 0.000000 2.407209 6.280899 2.169219 3.523951 4.465416 2.766482 4.023642 1.100533 2.954201 5.066475 4.276733 5.177047 2.511309 3.661167 4.174979 4.999750 5.359185 1.766114 1.774484 0.000000 2.704355 4.592689 4.791636 5.835765 5.386526 3.425784 3.898358 5.264127 2.167274 3.404940 1.085922 2.155475 5.080881 6.520712 6.563903 5.926066 5.919669 5.366312 6.313664 4.829930 0.000000 4.589332 2.712901 5.402662 5.830752 4.774767 3.902722 3.425319 6.215320 3.406960 2.166776 2.156080 1.086133 5.898339 6.513007 6.558088 5.062837 5.071904 6.101593 7.267879 6.198648 2.479971 0.000000 0.986840 6.015055 3.959872 5.410595 5.612430 3.214602 4.385624 4.017866 1.968502 4.642869 2.507275 3.894864 3.990020 6.010854 6.037758 6.304300 6.280774 4.424280 4.899705 3.221835 2.348779 4.612248 0.000000 6.018672 0.986568 5.618670 5.386322 3.934585 4.388519 3.211830 6.633618 4.647134 1.968032 3.901954 2.515241 6.235389 5.975482 6.013033 3.912132 3.937573 6.405301 7.554357 6.998012 4.621620 2.361982 6.358282 0.000000 1.2653833 0.9553364 0.5695558 -9.90034 -9.89537 -9.89461 -9.89328 -9.88504 -9.88029 -9.86245 -0.97239 -0.97102 -0.78696 -0.73600 -0.68154 -0.65594 -0.63985 -0.58016 -0.56133 -0.54412 -0.51713 -0.46905 -0.46109 -0.44458 -0.41001 -0.39221 -0.39040 -0.36213 -0.36025 -0.34267 -0.33635 -0.33011 -0.31614 -0.30824 -0.30379 -0.29351 -0.28675 -0.27431 -0.26756 -0.25220 -0.20393 -0.16794 -0.02573 -0.00382 0.03194 0.04347 0.09341 0.10389 0.11013 0.12210 0.12743 0.13773 0.14101 0.16155 0.17252 0.18330 0.18651 0.19264 0.19685 0.20299 0.22026 0.22918 0.24935 0.25937 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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 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 -18.78417 -18.78336 -9.95104 -9.95043 -9.90072 -9.90034 -9.89537 -9.89461 -9.89328 -9.88504 -9.88029 -9.86245 -0.97239 -0.97102 -0.78696 -0.73600 -0.68154 -0.65594 -0.63985 -0.58016 -0.56133 -0.54412 -0.51713 -0.46905 -0.46109 -0.44458 -0.41001 -0.39221 -0.39040 -0.36213 -0.36025 -0.34267 -0.33635 -0.33011 -0.31614 -0.30824 -0.30379 -0.29351 -0.28675 -0.27431 -0.26756 -0.25220 -0.20393 -0.16794 -0.02573 -0.00382 0.03194 0.04347 0.09341 0.10389 0.11013 0.12210 0.12743 0.13773 0.14101 0.16155 0.17252 0.18330 0.18651 0.19264 0.19685 0.20299 0.22026 0.22918 0.24935 0.25937 0.25957 0.26609 0.27402 0.28082 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13225 0.85949 0.94426 0.89178 1.16660 0.98813 1.32041 0.40781 0.19504 0.52811 1.13226 0.85949 0.94558 0.88868 1.00411 1.15095 1.31840 0.20125 0.39659 0.52543 1.17431 0.81408 0.72540 0.57578 0.86945 0.85904 0.90056 0.05475 0.05996 0.12473 1.17429 0.81420 0.72381 0.63314 0.86977 0.86330 0.92831 0.11669 0.10736 0.24353 1.17424 0.81420 0.72458 0.63459 0.86058 0.89668 0.93012 0.10476 0.14670 0.24986 1.17434 0.81375 0.75423 0.40328 0.91045 0.91242 0.78963 -0.08746 -0.07662 0.22538 1.17434 0.81377 0.75506 0.39502 0.91345 0.90951 0.78989 -0.09112 -0.03614 0.22537 1.17422 0.81429 0.72639 0.69297 0.90023 0.93838 0.88502 0.20120 0.25346 0.17359 1.17435 0.81386 0.76934 0.31667 0.87217 0.85441 0.84382 0.02114 0.00243 0.19559 1.17435 0.81389 0.76989 0.30942 0.88401 0.84296 0.84286 -0.00117 0.03136 0.19546 1.17428 0.81413 0.74312 0.51751 0.90430 0.92879 0.82215 0.04289 0.17195 0.28001 1.17428 0.81414 0.74337 0.51921 0.92819 0.90491 0.82188 0.16825 0.05121 0.27920 0.51200 0.25326 0.51695 0.26248 0.51840 0.26022 0.51222 0.25143 0.51219 0.24928 0.51436 0.26892 0.51688 0.26746 0.50991 0.23018 0.51864 0.26330 0.51854 0.26221 0.48620 0.16190 0.48685 0.16194 1.8210 1.6392 -0.1868 2.4572 -61.6692 -63.3878 -73.4195 4.7845 -1.7596 -0.9521 4.4896 2.7710 -7.2607 4.7845 -1.7596 -0.9521 67.8334 58.7163 8.8120 3.0155 -5.2480 -1.1691 -1.3425 -2.6807 -0.9770 0.5711 -1171.6293 -869.0103 -149.4004 -29.1563 -37.1805 21.1229 27.3037 -12.5219 37.4680 -422.5421 -269.4915 -201.1482 13.8855 -4.5279 -2.1650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:8,4,5,12,11,3,7,10,9,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24OOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s1s6;s2s7;s9;s10s11;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662747 0.000000 3.012532 4.824595 0.000000 4.452975 4.454786 1.567317 0.000000 4.816884 3.010744 2.502356 1.562290 0.000000 2.414833 3.717415 1.524190 2.406299 2.412870 0.000000 3.717754 2.412740 2.423104 2.410041 1.518389 1.411699 0.000000 3.410502 5.662681 1.552508 2.605025 3.390412 2.540858 3.398881 0.000000 1.415185 4.250129 2.644913 3.784935 3.748162 1.411400 2.447827 3.344536 0.000000 4.251290 1.414151 3.758236 3.788221 2.641583 2.449931 1.411024 4.630044 2.837360 0.000000 2.487975 3.769652 3.901785 4.780296 4.325559 2.441764 2.819914 4.591344 1.414679 2.453273 0.000000 3.769605 2.489004 4.333945 4.781777 3.896672 2.822131 2.440629 5.118588 2.453396 1.414889 1.415836 0.000000 2.882578 5.642704 1.106143 2.222619 3.402318 2.179150 3.259931 2.164929 2.926150 4.512998 4.272868 4.914154 0.000000 5.240282 5.240771 2.229644 1.104733 2.232464 3.341057 3.343648 2.688897 4.702022 4.704409 5.750377 5.751605 2.813495 0.000000 4.792066 4.801085 2.197417 1.106163 2.189862 2.922913 2.930095 3.481014 4.181050 4.188480 5.137936 5.140981 2.381015 1.785093 0.000000 5.370259 3.224888 3.056456 2.225738 1.108312 3.048351 2.167822 3.459796 4.320761 3.072837 4.840465 4.339293 4.084884 2.450982 3.072321 0.000000 5.658280 2.880710 3.427004 2.238053 1.104044 3.271954 2.192100 4.446775 4.525284 2.934077 4.925552 4.282432 4.171881 2.821245 2.409571 1.772408 0.000000 4.020462 5.256940 2.204867 2.833239 3.165399 2.801812 3.272263 1.105989 3.671961 4.386607 4.695648 4.992793 3.095285 2.810208 3.882861 2.896425 4.248860 0.000000 4.262152 6.554768 2.200109 2.904075 3.983194 3.500942 4.294858 1.105792 4.354498 5.603912 5.651523 6.176806 2.499636 2.608737 3.669098 4.008565 4.953851 1.791943 0.000000 2.823021 6.143384 2.198055 3.557291 4.248204 2.804994 3.909932 1.104253 3.124056 4.968572 4.377459 5.158956 2.514272 3.765959 4.335873 4.352053 5.318772 1.790144 1.791163 0.000000 2.753985 4.659828 4.819533 5.816087 5.422477 3.440854 3.917628 5.402470 2.186400 3.443124 1.097781 2.175993 5.059870 6.778405 6.137002 5.919055 6.009644 5.554424 6.450739 5.008062 0.000000 4.659035 2.756758 5.430889 5.818171 4.815890 3.919791 3.440041 6.180632 3.443140 2.186754 2.176019 1.097735 5.998030 6.780155 6.141476 5.189658 5.068285 5.993263 7.249229 6.180836 2.493177 0.000000 0.989098 6.124045 3.994084 5.405258 5.660308 3.249647 4.433733 4.333748 1.990140 4.718280 2.546922 3.952139 3.838271 6.218567 5.708923 6.203616 6.460107 4.879800 5.185864 3.639686 2.392003 4.669411 0.000000 6.125620 0.989171 5.669213 5.408569 3.992341 4.435119 3.248371 6.483145 4.719070 1.989647 3.954230 2.549319 6.447410 6.219292 5.721700 4.177922 3.838877 6.068691 7.423910 6.865019 4.672517 2.396446 6.451863 0.000000 1.2046526 0.9501570 0.5719670 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4472 LenP2D= 15803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.71D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.757435486708 -537.829731279465 -0.072295792757 -537.994366122637 -0.164634843172 -537.998864919372 -0.004498796735 -538.007531841088 -0.008666921716 -538.008167531048 -0.000635689961 -538.008182577819 -0.000015046771 -538.008187018944 -0.000004441125 -538.008174640434 0.000012378510 -538.008174720291 -0.000000079857 -538.008174772058 -0.000000051767 -538.008174811605 -0.000000039547 -538.008174819432 -0.000000007827 -538.008174819552 -0.000000000120 -538.008174819566 -0.000000000014 -538.008174820 15 5.358399786452e+02 -2.660534769495e+03 8.842382844651e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.16448841e-01 6.44912461e-01 -7.35014994e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.017346167 0.020691730 0.001556965 0.015983653 -0.020053156 -0.000196021 -0.002342224 0.002835205 0.007329886 -0.003649201 -0.002917266 0.002904255 0.005231655 -0.011349842 0.000740560 0.004818590 -0.007387253 0.001832044 -0.001795222 0.007817331 -0.000800474 -0.005721932 0.010302598 -0.002985215 0.003798398 -0.005052455 -0.000196308 -0.005766865 0.002941766 0.000061326 -0.002492165 0.001763220 -0.000181170 0.002441856 -0.002019865 0.000083896 0.000106024 -0.000123679 -0.005213042 -0.001508997 0.001112492 -0.002038109 -0.000908803 -0.001264743 0.001925660 0.001216499 -0.000914227 0.000365698 0.001197323 -0.000798919 -0.000139965 0.003235141 -0.004042174 -0.004942457 -0.007090082 -0.003498536 0.001426367 -0.000936232 0.002039279 0.000094269 0.002086107 0.007647156 -0.000711265 0.007664052 0.001176460 -0.000784368 0.000062465 0.001376192 0.000029365 0.001716127 -0.000281315 -0.000161897 0.020691730 0.005693531 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.014141767565 -538.014150103546 -0.000008335981 -538.014150081297 0.000000022249 -538.014150132661 -0.000000051364 -538.014150135343 -0.000000002682 -538.014150136677 -0.000000001334 -538.014150136701 -0.000000000024 -538.014150136703 -0.000000000002 -538.014150137 8 5.353378202272e+02 -2.647746499797e+03 8.781121854931e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 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 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 -18.786076 -18.785541 -9.956374 -9.956305 -9.907593 -9.907272 -9.901662 -9.899277 -9.898101 -9.889500 -9.885321 -9.872264 -0.961230 -0.960335 -0.785676 -0.733843 -0.679593 -0.653286 -0.638170 -0.581270 -0.557300 -0.540251 -0.513107 -0.466941 -0.459713 -0.443273 -0.408427 -0.391404 -0.388791 -0.361244 -0.356552 -0.337934 -0.335673 -0.330994 -0.317092 -0.312310 -0.304691 -0.293004 -0.285727 -0.277737 -0.273712 -0.252233 -0.206084 -0.173485 -0.031008 -0.010104 0.028676 0.041531 0.084269 0.102523 0.108894 0.115956 0.125319 0.131811 0.146824 0.153631 0.158246 0.171235 0.173126 0.182989 0.192782 0.200467 0.204677 0.219370 0.239260 0.243117 0.253204 0.258729 0.274182 0.282051 0.288276 0.294623 0.306493 0.328217 0.337258 0.343058 0.351074 0.359956 0.363266 0.374985 0.386812 0.393043 0.407143 0.413052 0.425461 0.435167 0.449454 0.462134 0.469159 0.475203 0.486726 0.512688 0.523954 0.547083 0.547392 0.582217 0.613102 0.616058 0.633559 0.650383 0.690372 0.730746 0.733238 0.742465 0.748389 0.776394 0.847801 0.866959 0.893592 0.916704 0.942650 0.960351 0.970214 0.980038 1.025854 1.042218 1.072085 1.087609 1.107301 1.118207 1.136349 1.152616 1.169102 1.178684 1.202471 1.224804 1.255748 1.372682 1.397457 1.444957 1.683379 1.775226 22.297324 22.558970 22.577812 22.592233 22.620245 22.673559 22.682008 22.705685 22.725662 22.821883 41.510805 41.541800 29.117111 29.117118 15.955257 15.956333 15.954966 15.955335 15.952960 15.952688 15.958649 15.957305 15.958075 15.957063 2.571962 2.588569 1.515722 1.463908 1.667162 1.614544 1.574097 1.428550 1.736909 1.522250 1.392152 1.836826 1.456716 1.392186 0.959422 1.253435 1.304625 1.232061 1.247988 1.202362 1.325543 1.774566 1.572396 1.522137 1.994563 1.730781 1.390017 1.388228 1.325568 1.783598 1.250901 1.856306 1.430975 1.784083 1.503547 1.455986 1.535498 1.521778 1.191659 1.353362 1.221343 1.219630 1.391096 1.508552 1.543300 1.360154 1.891768 1.340571 1.192211 1.317068 1.224361 1.223822 1.297301 1.685568 1.465964 1.320559 1.284244 1.338133 1.204916 1.406922 1.298475 1.673746 1.766175 1.794112 1.537660 1.549199 1.840146 2.123930 1.853261 1.477907 1.821767 2.168692 2.143500 1.811471 2.035560 2.345723 2.249222 1.669710 2.393159 1.950934 1.922688 1.802927 2.332492 2.076657 1.992593 2.350033 3.062050 2.441677 2.819093 2.632876 2.339120 2.501229 2.348563 2.460723 2.338507 3.221134 2.970269 2.986467 2.988156 2.942158 2.979963 2.921076 2.684850 2.863234 2.733305 2.717045 2.676886 2.705139 2.843146 2.716974 2.759480 2.833396 2.825023 2.980682 2.635123 2.828046 2.897131 2.838791 5.042725 5.098264 57.409983 57.415507 57.409219 57.405372 57.405036 57.394784 57.390709 57.390505 57.387382 57.390190 105.847505 105.843528 5.353378202272D+02 PT1854.300S Sat Mar 3 13:50:32 2018 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.433889 -0.422729 -0.158059 -0.474400 -0.536296 0.180600 0.150859 -0.759750 0.136216 0.136969 -0.399137 -0.404638 0.234733 0.220562 0.221372 0.236358 0.238528 0.216715 0.215660 0.259909 0.218064 0.219249 0.351903 0.351202 0.00000 -9.90727 -9.90166 -9.89928 -9.89810 -9.88950 -9.88532 -9.87226 -0.96123 -0.96033 -0.78568 -0.73384 -0.67959 -0.65329 -0.63817 -0.58127 -0.55730 -0.54025 -0.51311 -0.46694 -0.45971 -0.44327 -0.40843 -0.39140 -0.38879 -0.36124 -0.35655 -0.33793 -0.33567 -0.33099 -0.31709 -0.31231 -0.30469 -0.29300 -0.28573 -0.27774 -0.27371 -0.25223 -0.20608 -0.17349 -0.03101 -0.01010 0.02868 0.04153 0.08427 0.10252 0.10889 0.11596 0.12532 0.13181 0.14682 0.15363 0.15825 0.17123 0.17313 0.18299 0.19278 0.20047 0.20468 0.21937 0.23926 0.24312 0.25320 0.25873 0.27418 0.28205 0.28828 0.29462 0.30649 0.32822 0.33726 0.34306 0.35107 0.35996 0.36327 0.37499 0.38681 0.39304 0.40714 0.41305 0.42546 0.43517 0.44945 0.46213 0.46916 0.47520 0.48673 0.51269 0.52395 0.54708 0.54739 0.58222 0.61310 0.61606 0.63356 0.65038 0.69037 0.73075 0.73324 0.74246 0.74839 0.77639 0.84780 0.86696 0.89359 0.91670 0.94265 0.96035 0.97021 0.98004 1.02585 1.04222 1.07209 1.08761 1.10730 1.11821 1.13635 1.15262 1.16910 1.17868 1.20247 1.22480 1.25575 1.37268 1.39746 1.44496 1.68338 1.77523 22.29732 22.55897 22.57781 22.59223 22.62024 22.67356 22.68201 22.70568 22.72566 22.82188 41.51080 41.54180 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 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 -18.78608 -18.78554 -9.95637 -9.95631 -9.90759 -9.90727 -9.90166 -9.89928 -9.89810 -9.88950 -9.88532 -9.87226 -0.96123 -0.96033 -0.78568 -0.73384 -0.67959 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85945 0.94747 0.89992 1.15137 0.97936 1.32179 0.40975 0.19958 0.53424 1.13231 0.85944 0.94816 0.89852 1.00083 1.13202 1.31924 0.20937 0.40104 0.53084 1.17433 0.81409 0.72344 0.60793 0.86651 0.86395 0.88627 0.07783 0.07471 0.10542 1.17433 0.81421 0.72377 0.64740 0.87270 0.85878 0.91404 0.13773 0.10784 0.21706 1.17427 0.81421 0.72366 0.64666 0.85963 0.89203 0.92140 0.13244 0.14963 0.23063 1.17436 0.81380 0.75239 0.41887 0.90435 0.90921 0.78690 -0.09402 -0.12247 0.22458 1.17436 0.81381 0.75280 0.41473 0.90842 0.90410 0.78713 -0.11387 -0.05192 0.22203 1.17427 0.81431 0.72609 0.69613 0.89968 0.92928 0.87043 0.20771 0.25500 0.15576 1.17440 0.81388 0.76558 0.36426 0.86574 0.84444 0.83464 0.03550 0.01200 0.20662 1.17440 0.81390 0.76594 0.35730 0.88120 0.82917 0.83484 0.01159 0.03126 0.20269 1.17432 0.81415 0.74320 0.52883 0.89625 0.92212 0.81477 0.03663 0.16456 0.27981 1.17432 0.81416 0.74336 0.53125 0.92151 0.89639 0.81502 0.16277 0.03674 0.28148 0.51568 0.24468 0.51468 0.27546 0.51527 0.26054 0.51103 0.25587 0.51187 0.24516 0.51097 0.27003 0.51190 0.27570 0.50988 0.24724 0.51351 0.27340 0.51353 0.27296 0.48618 0.16244 0.48625 0.16259 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.435244 -0.431765 -0.194502 -0.467864 -0.544551 0.232032 0.188413 -0.728671 0.082941 0.097697 -0.374634 -0.377006 0.239646 0.209863 0.224185 0.233097 0.242966 0.219003 0.212391 0.242879 0.213087 0.213506 0.351373 0.351158 0.00000 7.05834893e-01 6.29701197e-01 -5.56360940e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7941 1.6005 -0.1414 2.4084 -61.3992 -63.8301 -74.0050 5.2704 -1.2369 -0.2169 5.0122 2.5814 -7.5936 5.2704 -1.2369 -0.2169 66.8826 57.9323 5.6330 5.3380 -6.7477 -3.6031 -0.0874 -2.9973 2.9158 0.4376 -1140.2278 -870.7462 -184.3730 -36.7441 -33.5628 18.9126 12.6357 -9.4557 8.2503 -419.6121 -273.8702 -211.8405 5.2212 2.5575 -7.4346 0 -538.0141501 5.066E-9 2.166E-5 3.726447,1.9191987,-5.6456457,3.9184096,-0.9195885,-0.1612539 C01 [X(C10H12O2)] 0.7058349 0.6297012 -0.0556361 @ 0.000020548 0.000007983 0.000022987 0.000030260 0.000036014 -0.000002824 -0.000021612 0.000004748 0.000069522 0.000001275 0.000006773 -0.000009691 0.000020031 -0.000056288 -0.000030507 0.000009791 0.000050577 -0.000018585 -0.000038291 0.000006520 0.000031761 0.000016145 0.000019719 -0.000030849 -0.000059996 0.000019257 -0.000014025 0.000002334 -0.000021683 -0.000036933 0.000008250 -0.000014196 0.000015780 -0.000013621 0.000000334 0.000020226 0.000004139 0.000001118 0.000000893 0.000010732 -0.000005496 -0.000013762 0.000015227 0.000001353 -0.000032230 0.000023019 0.000012060 0.000021188 0.000023821 -0.000017809 0.000000093 0.000004574 -0.000009915 0.000002805 -0.000026969 -0.000011194 -0.000010069 -0.000007673 -0.000016976 0.000006512 -0.000009057 0.000007818 0.000001891 0.000006501 0.000004760 -0.000001082 -0.000022018 -0.000016808 -0.000005082 0.000002589 -0.000008668 0.000011983 152.1058 AuxInfo=1/0/N:8,4,5,12,11,3,7,10,9,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24OOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s1s6;s2s7;s9;s10s11;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000266801 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:8,4,5,12,11,3,7,10,9,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24OOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s1s6;s2s7;s9;s10s11;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18570.inp" -scrdir="/scratch/" chk=000266801-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266801 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000447 0.000092 0.012548 0.004204 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.942197e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 696.2823658410 144 336 144 44 44 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 24 24 24 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 0 152.1058 AuxInfo=1/0/N:8,4,5,12,11,3,7,10,9,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24OOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s1s6;s2s7;s9;s10s11;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.662746 0.000000 3.012532 4.824594 0.000000 4.452974 4.454785 1.567317 0.000000 4.816884 3.010744 2.502356 1.562290 0.000000 2.414833 3.717415 1.524190 2.406299 2.412870 0.000000 3.717754 2.412739 2.423104 2.410040 1.518389 1.411699 0.000000 3.410501 5.662681 1.552508 2.605025 3.390412 2.540857 3.398881 0.000000 1.415185 4.250129 2.644914 3.784936 3.748162 1.411401 2.447827 3.344536 0.000000 4.251290 1.414150 3.758236 3.788221 2.641584 2.449932 1.411025 4.630045 2.837360 0.000000 2.487975 3.769651 3.901785 4.780296 4.325559 2.441765 2.819915 4.591343 1.414679 2.453273 0.000000 3.769604 2.489004 4.333945 4.781777 3.896672 2.822132 2.440630 5.118587 2.453396 1.414890 1.415835 0.000000 2.882577 5.642704 1.106143 2.222619 3.402319 2.179151 3.259931 2.164929 2.926150 4.512998 4.272869 4.914154 0.000000 5.240281 5.240770 2.229644 1.104733 2.232463 3.341056 3.343648 2.688897 4.702022 4.704409 5.750377 5.751604 2.813495 0.000000 4.792066 4.801085 2.197417 1.106163 2.189862 2.922913 2.930095 3.481014 4.181050 4.188481 5.137936 5.140981 2.381015 1.785093 0.000000 5.370258 3.224888 3.056455 2.225738 1.108312 3.048351 2.167822 3.459796 4.320761 3.072838 4.840465 4.339294 4.084884 2.450981 3.072321 0.000000 5.658279 2.880709 3.427004 2.238053 1.104044 3.271954 2.192100 4.446775 4.525284 2.934077 4.925552 4.282433 4.171882 2.821245 2.409572 1.772408 0.000000 4.020462 5.256940 2.204867 2.833240 3.165400 2.801812 3.272263 1.105989 3.671962 4.386608 4.695649 4.992794 3.095285 2.810207 3.882862 2.896426 4.248860 0.000000 4.262151 6.554767 2.200109 2.904076 3.983194 3.500942 4.294858 1.105792 4.354499 5.603913 5.651523 6.176806 2.499636 2.608737 3.669098 4.008565 4.953851 1.791942 0.000000 2.823021 6.143383 2.198056 3.557292 4.248204 2.804993 3.909932 1.104253 3.124056 4.968572 4.377459 5.158955 2.514272 3.765958 4.335873 4.352053 5.318772 1.790144 1.791163 0.000000 2.753985 4.659827 4.819533 5.816087 5.422477 3.440854 3.917629 5.402470 2.186400 3.443124 1.097781 2.175992 5.059870 6.778405 6.137002 5.919055 6.009644 5.554424 6.450739 5.008061 0.000000 4.659035 2.756757 5.430889 5.818170 4.815890 3.919791 3.440042 6.180632 3.443140 2.186753 2.176019 1.097735 5.998031 6.780155 6.141476 5.189658 5.068284 5.993264 7.249228 6.180836 2.493177 0.000000 0.989098 6.124044 3.994084 5.405258 5.660308 3.249647 4.433733 4.333748 1.990140 4.718280 2.546922 3.952138 3.838271 6.218566 5.708923 6.203616 6.460107 4.879800 5.185863 3.639685 2.392003 4.669410 0.000000 6.125620 0.989172 5.669213 5.408569 3.992341 4.435120 3.248372 6.483145 4.719071 1.989647 3.954230 2.549320 6.447411 6.219292 5.721700 4.177923 3.838877 6.068692 7.423910 6.865019 4.672517 2.396446 6.451863 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:8,4,5,12,11,3,7,10,9,6,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:24OOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s1s6;s2s7;s9;s10s11;s3;s4;s4;s5;s5;s8;s8;s8;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2046526 0.9501571 0.5719671 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= 4656 NPrTT= 23724 LenC2= 4472 LenP2D= 15803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.71D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.776075259384 -537.839291646679 -0.063216387294 -537.998570133746 -0.159278487067 -538.004998674799 -0.006428541054 -538.013360216477 -0.008361541678 -538.014113142164 -0.000752925687 -538.014131852035 -0.000018709871 -538.014137090006 -0.000005237971 -538.014194046737 -0.000056956731 -538.014194197826 -0.000000151089 -538.014194227275 -0.000000029449 -538.014194301408 -0.000000074133 -538.014194311831 -0.000000010423 -538.014194311970 -0.000000000139 -538.014194311996 -0.000000000026 -538.014194312002 -0.000000000006 -538.014194312 16 5.353376063366e+02 -2.647746101226e+03 8.781119347362e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 2.43D+02 7.75D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 6.29D+01 1.38D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 2.38D-01 3.70D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 6.57D-05 9.02D-04. 41 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 7.27D-09 6.84D-06. 5 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 7.60D-13 1.17D-07. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 7.13D-16 3.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 336 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.357 -0.678 130.267 -3.769 -0.298 66.059 250.178 14.826 250.977 -14.878 -4.943 104.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.900S Sat Mar 3 13:54:30 2018 -18.78608 -18.78555 -9.95638 -9.95631 -9.90760 -9.90728 -9.90168 -9.89930 -9.89810 -9.88950 -9.88531 -9.87227 -0.96123 -0.96034 -0.78569 -0.73385 -0.67960 -0.65329 -0.63817 -0.58127 -0.55731 -0.54025 -0.51312 -0.46695 -0.45972 -0.44327 -0.40843 -0.39140 -0.38879 -0.36125 -0.35656 -0.33794 -0.33568 -0.33100 -0.31710 -0.31231 -0.30469 -0.29301 -0.28573 -0.27774 -0.27371 -0.25224 -0.20609 -0.17349 -0.03101 -0.01012 0.02867 0.04153 0.08425 0.10252 0.10889 0.11595 0.12531 0.13181 0.14683 0.15363 0.15824 0.17123 0.17312 0.18298 0.19277 0.20047 0.20468 0.21937 0.23926 0.24311 0.25320 0.25871 0.27417 0.28202 0.28827 0.29461 0.30649 0.32820 0.33725 0.34305 0.35107 0.35996 0.36324 0.37498 0.38681 0.39302 0.40709 0.41304 0.42547 0.43513 0.44945 0.46211 0.46916 0.47519 0.48672 0.51267 0.52394 0.54708 0.54739 0.58222 0.61309 0.61606 0.63356 0.65039 0.69037 0.73073 0.73323 0.74246 0.74840 0.77636 0.84779 0.86696 0.89358 0.91670 0.94265 0.96034 0.97023 0.98004 1.02584 1.04221 1.07208 1.08760 1.10729 1.11820 1.13634 1.15262 1.16910 1.17867 1.20246 1.22479 1.25574 1.37269 1.39747 1.44496 1.68336 1.77523 22.29731 22.55897 22.57780 22.59223 22.62024 22.67356 22.68201 22.70568 22.72565 22.82187 41.51080 41.54180 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.435223 -0.431749 -0.194399 -0.467663 -0.544696 0.231984 0.188295 -0.728751 0.082952 0.097671 -0.374631 -0.376958 0.239664 0.209814 0.224115 0.233154 0.242993 0.219021 0.212404 0.242890 0.213082 0.213499 0.351371 0.351160 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.083852 -0.080589 0.045266 -0.033734 -0.068549 0.231984 0.188295 -0.054436 0.082952 0.097671 -0.161549 -0.163460 0.00000 -6.51915752e-01 6.85895727e-01 5.09105559e-02 1.36356627e+02 -6.78148315e-01 1.30266614e+02 -3.76886714e+00 -2.98429397e-01 6.60588839e+01 -5.1550 -0.0005 -0.0003 0.0005 14.6796 16.1845 84.0170 123.0780 142.9197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 83.9833 123.0708 142.9154 187.6248 213.3527 240.7003 283.4996 317.6505 323.8838 333.9819 360.2795 383.2995 450.1872 507.3235 535.4493 553.9332 577.3203 611.4482 687.0778 715.0940 750.4646 770.2688 782.5396 872.3183 890.9586 908.3397 952.9794 965.1491 985.7801 1041.5673 1074.9645 1093.6741 1140.6516 1152.0346 1161.6423 1190.8281 1194.2614 1224.2688 1241.0414 1261.9388 1275.1735 1291.7601 1310.4636 1322.2261 1381.6638 1407.4142 1456.9668 1468.4067 1474.1987 1476.6881 1480.2719 1484.6519 1618.7538 1631.9940 2975.9652 2983.5110 2997.8517 3015.7261 3051.4904 3069.1651 3072.1297 3085.2027 3108.1227 3131.7498 3581.7755 3582.8949 3.0659 2.7582 5.6521 2.4142 2.4999 1.2266 4.0086 1.5521 1.2907 1.5856 3.0801 3.4661 9.3566 3.6765 3.8461 3.5782 4.3903 3.5452 2.5834 6.8199 3.6436 1.5486 2.1111 1.3414 2.1643 3.3959 1.5150 3.0201 2.7623 1.6024 1.7945 1.6045 1.7150 1.2419 1.4004 1.5586 1.4552 1.5976 1.8175 2.7286 1.5951 2.0793 1.2958 1.6698 1.2028 6.4796 1.4615 1.1444 1.6896 1.4493 1.6807 1.1681 7.5797 7.7618 1.0354 1.0656 1.0674 1.0807 1.0947 1.1031 1.1003 1.0998 1.0864 1.0965 1.0659 1.0660 0.0127 0.0246 0.0680 0.0501 0.0670 0.0419 0.1898 0.0923 0.0798 0.1042 0.2356 0.3000 1.1173 0.5575 0.6497 0.6469 0.8621 0.7809 0.7185 2.0547 1.2090 0.5413 0.7617 0.6014 1.0122 1.6508 0.8107 1.6575 1.5815 1.0243 1.2217 1.1308 1.3147 0.9711 1.1134 1.3022 1.2229 1.4108 1.6493 2.5602 1.5282 2.0442 1.3111 1.7200 1.3528 7.5621 1.8279 1.4538 2.1635 1.8620 2.1698 1.5169 11.7021 12.1801 5.4029 5.5887 5.6519 5.7908 6.0060 6.1224 6.1182 6.1679 6.1835 6.3365 8.0570 8.0629 0.2264 4.2255 0.2892 8.3434 9.9398 5.1437 12.7841 102.3441 18.7628 125.9975 1.1700 0.1246 0.6164 3.5113 4.4423 8.7204 0.9547 11.1892 2.2463 26.5073 2.9006 59.5062 6.9732 0.0047 1.9908 74.2441 6.2989 9.1326 20.3486 13.1430 4.7310 17.5897 198.3410 6.0440 9.9607 1.7534 12.1458 24.7043 169.8916 15.0995 16.1497 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