Gaussian 09 GINC-KIMIK2027 CBGUSER 000182029 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,12,11,8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s4;s7;s8s11;s9;s10;s13s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12829.inp" -scrdir="/scratch/" chk=000182029.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182029 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 2 4 5 3 7 6 8 9 10 6 16 17 11 18 12 19 13 20 14 21 12 22 23 15 24 15 25 26 1.4161 1.4315 1.4224 1.4362 1.4077 1.4427 1.4056 1.4075 1.4066 1.3778 1.0764 1.0716 1.3854 1.0856 1.3859 1.0874 1.3958 1.0886 1.3961 1.0897 1.4174 1.0894 1.088 1.3989 1.0901 1.3987 1.0902 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 3 2 2 6 1 1 9 1 1 6 3 3 5 2 2 11 3 3 12 4 4 13 4 4 14 7 7 12 8 8 11 9 9 15 10 10 15 13 13 14 1 1 1 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 4 5 5 3 7 7 6 8 8 9 10 10 6 16 16 5 17 17 11 18 18 12 19 19 13 20 20 14 21 21 12 22 22 11 23 23 15 24 24 15 25 25 14 26 26 127.2642 108.0313 124.6924 107.1653 131.1879 121.6216 107.443 119.3622 133.1932 119.388 120.018 120.591 109.4864 120.9367 129.5679 107.8727 124.8883 127.239 117.3506 121.1033 121.5408 118.7346 119.856 121.4093 119.2291 120.535 120.2304 119.2416 120.4513 120.3007 121.6544 119.7275 118.6178 121.2637 120.0605 118.6752 120.5187 119.5813 119.8993 120.5239 119.5584 119.9166 119.8936 120.0445 120.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4 4 5 5 2 2 5 5 2 2 4 4 1 1 7 7 1 1 3 3 2 2 8 8 2 2 6 6 1 1 10 10 1 1 9 9 1 1 16 16 2 2 18 18 3 3 19 19 4 4 20 20 4 4 21 21 7 7 22 22 9 9 24 24 10 10 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 3 7 3 7 9 10 9 10 6 16 6 16 6 8 6 8 11 18 11 18 5 17 5 17 12 19 12 19 13 20 13 20 14 21 14 21 3 17 3 17 12 22 12 22 11 23 11 23 15 24 15 24 15 25 15 25 8 23 8 23 14 26 14 26 13 26 13 26 178.525 -3.3233 -0.2497 177.902 139.9086 -40.7217 -41.5085 137.8612 0.3755 179.3848 -178.4385 0.5709 0.0432 179.642 -178.3234 1.2754 -179.1027 0.0753 -1.1768 178.0013 0.1859 -179.7879 -179.3344 0.6917 -0.4484 179.6454 179.0266 -0.8796 179.4771 -1.3718 0.1111 179.2622 -179.8278 -0.75 -0.4658 178.612 -0.3451 179.6279 -179.2428 0.7302 0.2981 -179.9229 -178.8761 0.9029 -0.4125 179.8666 179.4922 -0.2287 0.2534 179.9437 -178.9004 0.7899 0.4609 -179.9186 -178.6182 1.0023 0.5029 -179.7724 -179.2785 0.4462 -0.2595 179.7857 -179.9489 0.0964 -0.1031 179.8516 -179.7223 0.2325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5894 LenP2D= 20329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.86D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01215 0.01352 0.01644 0.01721 0.01741 0.01843 0.01882 0.01994 0.02025 0.02036 0.02052 0.02058 0.02080 0.02095 0.02105 0.02116 0.02119 0.02123 0.02127 0.02152 0.02184 0.02215 0.04112 0.12354 0.15791 0.15988 0.15994 0.15997 0.15998 0.15999 0.16000 0.16000 0.16044 0.16080 0.21980 0.21986 0.22012 0.22498 0.22810 0.23367 0.24617 0.24676 0.25185 0.27648 0.34794 0.34808 0.34864 0.34903 0.34945 0.35034 0.35068 0.35130 0.35340 0.35575 0.36469 0.37130 0.37686 0.39894 0.40947 0.41389 0.41540 0.41637 0.41712 0.42894 0.43937 0.45038 0.45600 0.45939 0.46227 0.46976 0.47957 0.49574 RFO step: Lambda=-3.60338573D-07. 1 2 3 0.00165021 0.00000127 0.00000000 0.00000096 0.00000052 0.00000052 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 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 D65 D66 D67 D68 2.67497 2.70401 2.67009 2.72273 2.67175 2.73870 2.68271 2.68088 2.68062 2.62396 2.05671 2.05709 2.66433 2.06706 2.66028 2.07048 2.66616 2.06976 2.66638 2.06767 2.69443 2.07067 2.07051 2.67266 2.07027 2.67256 2.07038 2.06944 2.22408 1.88703 2.17207 1.87411 2.28165 2.12612 1.87227 2.08280 2.32795 2.08856 2.10569 2.08872 1.91896 2.09472 2.26817 1.87234 2.21467 2.19608 2.05262 2.12692 2.10348 2.07638 2.10122 2.10554 2.09463 2.08757 2.10068 2.09224 2.09030 2.09996 2.11825 2.08078 2.08414 2.10970 2.09236 2.08107 2.10203 2.08541 2.09564 2.10441 2.08347 2.09518 2.08423 2.09944 2.09951 3.13359 -0.06321 -0.00711 3.07927 2.43163 -0.73244 -0.71100 2.40812 0.01035 3.10203 -3.13038 -0.03870 0.00153 3.12581 -3.09083 0.03345 -3.10873 0.01321 -0.02915 3.09279 0.00469 -3.12312 -3.11613 0.03924 -0.01244 3.13871 3.10641 -0.02563 3.11618 -0.05229 -0.00316 3.11156 -3.12900 -0.02705 -0.00989 3.09206 -0.00926 3.11873 -3.09446 0.03353 0.00485 3.14108 -3.11737 0.01886 -0.01121 -3.14152 3.12081 -0.00951 0.01336 3.13918 -3.10115 0.02467 0.01290 3.13711 -3.08883 0.03538 0.01540 -3.13740 -3.12082 0.00957 -0.01039 3.13362 -3.13612 0.00789 -0.00278 3.13639 -3.12687 0.01230 0.00006 0.00001 0.00007 0.00006 0.00004 -0.00004 0.00004 0.00004 0.00003 -0.00005 0.00000 0.00001 0.00005 0.00001 0.00007 0.00000 0.00009 -0.00002 0.00008 0.00000 0.00003 0.00000 0.00001 0.00005 0.00001 0.00006 0.00000 0.00000 -0.00010 -0.00001 0.00011 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00006 0.00004 -0.00001 0.00006 -0.00005 0.00005 -0.00004 -0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00006 0.00006 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00023 0.00006 0.00011 -0.00011 0.00017 0.00012 0.00011 -0.00001 -0.00002 -0.00009 0.00006 0.00012 -0.00014 0.00011 -0.00004 0.00008 0.00006 0.00003 0.00006 0.00004 0.00029 0.00004 0.00002 0.00010 0.00004 0.00010 0.00003 0.00003 -0.00004 0.00013 -0.00010 -0.00004 0.00004 0.00003 0.00004 0.00006 -0.00009 -0.00006 -0.00012 0.00019 -0.00011 -0.00001 0.00012 -0.00002 -0.00054 0.00057 -0.00005 -0.00022 0.00028 -0.00006 -0.00021 0.00027 -0.00010 0.00011 -0.00001 -0.00008 0.00006 0.00003 0.00003 0.00020 -0.00023 -0.00001 0.00024 -0.00022 -0.00003 0.00003 0.00000 -0.00004 0.00002 0.00001 0.00006 -0.00004 -0.00002 -0.00100 -0.00044 -0.00028 0.00028 0.00032 0.00072 -0.00051 -0.00011 0.00052 0.00063 0.00121 0.00133 -0.00005 0.00032 -0.00054 -0.00017 -0.00046 -0.00036 0.00016 0.00026 0.00036 0.00002 -0.00009 -0.00043 0.00006 -0.00006 0.00055 0.00043 0.00017 0.00028 -0.00022 -0.00012 -0.00023 -0.00008 0.00017 0.00032 -0.00054 -0.00021 -0.00066 -0.00034 -0.00003 0.00004 -0.00013 -0.00006 0.00006 -0.00003 0.00018 0.00009 0.00013 -0.00006 0.00002 -0.00017 -0.00001 -0.00010 -0.00016 -0.00025 -0.00008 0.00002 -0.00015 -0.00006 0.00003 -0.00013 0.00022 0.00006 -0.00009 0.00007 0.00000 0.00016 0.00046 0.00006 0.00009 0.00028 -0.00006 -0.00028 0.00001 0.00011 0.00011 -0.00001 -0.00009 -0.00012 0.00027 -0.00013 0.00015 -0.00012 0.00017 -0.00012 0.00016 -0.00009 -0.00027 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00004 -0.00027 -0.00025 0.00052 0.00005 0.00005 -0.00007 -0.00010 -0.00017 0.00028 0.00017 -0.00007 -0.00008 0.00009 0.00033 -0.00046 0.00020 0.00035 -0.00053 0.00017 -0.00008 -0.00008 0.00022 0.00009 -0.00030 -0.00002 -0.00002 0.00006 0.00003 -0.00006 0.00005 -0.00007 -0.00003 0.00010 -0.00005 -0.00020 0.00025 0.00010 0.00003 -0.00013 0.00005 0.00009 -0.00013 -0.00007 0.00005 0.00002 0.00151 0.00210 -0.00046 0.00013 0.00030 0.00100 0.00257 0.00327 0.00111 0.00032 -0.00079 -0.00157 -0.00031 -0.00004 -0.00084 -0.00056 -0.00012 0.00009 0.00055 0.00075 0.00098 0.00013 0.00066 -0.00020 0.00015 -0.00020 0.00050 0.00016 0.00048 0.00098 -0.00021 0.00029 -0.00051 0.00022 0.00019 0.00092 -0.00129 -0.00044 -0.00044 0.00041 -0.00013 0.00001 -0.00034 -0.00020 0.00025 -0.00017 0.00060 0.00019 0.00006 0.00020 -0.00044 -0.00030 -0.00001 0.00019 -0.00074 -0.00055 -0.00027 0.00015 -0.00041 0.00000 0.00011 0.00001 -0.00002 -0.00012 -0.00014 -0.00004 -0.00034 -0.00024 0.00023 0.00012 0.00021 0.00018 0.00011 -0.00016 0.00012 0.00010 0.00009 -0.00010 -0.00003 0.00000 0.00013 -0.00002 0.00012 -0.00004 0.00023 -0.00010 0.00022 -0.00005 0.00003 -0.00001 0.00001 0.00007 0.00000 0.00009 -0.00001 -0.00001 -0.00030 -0.00012 0.00043 0.00001 0.00009 -0.00004 -0.00006 -0.00011 0.00019 0.00011 -0.00019 0.00010 -0.00002 0.00032 -0.00034 0.00018 -0.00019 0.00003 0.00012 -0.00031 0.00020 0.00016 -0.00012 -0.00004 -0.00012 0.00009 0.00004 -0.00005 0.00001 0.00008 -0.00004 0.00017 -0.00013 -0.00006 0.00004 0.00003 0.00007 0.00006 -0.00013 0.00001 0.00011 -0.00012 -0.00001 0.00001 0.00000 0.00052 0.00166 -0.00073 0.00041 0.00062 0.00172 0.00207 0.00317 0.00162 0.00096 0.00042 -0.00025 -0.00036 0.00028 -0.00138 -0.00074 -0.00058 -0.00026 0.00070 0.00102 0.00134 0.00015 0.00057 -0.00062 0.00021 -0.00026 0.00105 0.00058 0.00065 0.00126 -0.00044 0.00017 -0.00074 0.00013 0.00036 0.00123 -0.00183 -0.00065 -0.00110 0.00007 -0.00017 0.00005 -0.00047 -0.00026 0.00032 -0.00019 0.00078 0.00027 0.00019 0.00013 -0.00042 -0.00048 -0.00002 0.00009 -0.00091 -0.00079 -0.00035 0.00016 -0.00056 -0.00005 0.00014 -0.00012 0.00020 -0.00006 -0.00023 0.00003 -0.00034 -0.00009 2.67519 2.70413 2.67029 2.72290 2.67186 2.73854 2.68282 2.68098 2.68071 2.62386 2.05669 2.05709 2.66446 2.06704 2.66040 2.07044 2.66638 2.06966 2.66660 2.06762 2.69446 2.07066 2.07052 2.67273 2.07027 2.67265 2.07037 2.06944 2.22378 1.88691 2.17250 1.87412 2.28174 2.12608 1.87221 2.08269 2.32813 2.08867 2.10550 2.08882 1.91894 2.09505 2.26784 1.87252 2.21448 2.19611 2.05273 2.12661 2.10368 2.07654 2.10110 2.10550 2.09451 2.08766 2.10072 2.09219 2.09031 2.10003 2.11821 2.08094 2.08401 2.10964 2.09240 2.08110 2.10210 2.08547 2.09551 2.10442 2.08358 2.09506 2.08421 2.09945 2.09952 3.13410 -0.06156 -0.00784 3.07968 2.43225 -0.73072 -0.70893 2.41128 0.01198 3.10299 -3.12996 -0.03895 0.00117 3.12609 -3.09221 0.03271 -3.10931 0.01295 -0.02845 3.09381 0.00603 -3.12297 -3.11556 0.03862 -0.01223 3.13845 3.10746 -0.02505 3.11683 -0.05103 -0.00359 3.11173 -3.12975 -0.02691 -0.00953 3.09330 -0.01109 3.11808 -3.09557 0.03360 0.00468 3.14113 -3.11784 0.01860 -0.01089 3.14147 3.12159 -0.00923 0.01355 3.13931 -3.10158 0.02419 0.01288 3.13720 -3.08973 0.03459 0.01506 -3.13724 -3.12138 0.00951 -0.01025 3.13350 -3.13593 0.00783 -0.00301 3.13642 -3.12721 0.01222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000030 0.006083 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.451843e-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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 2 4 5 3 7 6 8 9 10 6 16 17 11 18 12 19 13 20 14 21 12 22 23 15 24 15 25 26 1.4155 1.4309 1.413 1.4408 1.4138 1.4493 1.4196 1.4187 1.4185 1.3885 1.0884 1.0886 1.4099 1.0938 1.4078 1.0957 1.4109 1.0953 1.411 1.0942 1.4258 1.0957 1.0957 1.4143 1.0955 1.4143 1.0956 1.0951 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 4 1 1 3 2 2 6 1 1 9 1 1 6 3 3 5 2 2 11 3 3 12 4 4 13 4 4 14 7 7 12 8 8 11 9 9 15 10 10 15 13 13 14 1 1 1 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 4 5 5 3 7 7 6 8 8 9 10 10 6 16 16 5 17 17 11 18 18 12 19 19 13 20 20 14 21 21 12 22 22 11 23 23 15 24 24 15 25 25 14 26 26 127.4304 108.1191 124.4504 107.3787 130.7292 121.8178 107.2731 119.3356 133.3814 119.6659 120.6471 119.6746 109.9485 120.0189 129.9568 107.2773 126.8914 125.8262 117.6063 121.8634 120.5206 118.9677 120.3913 120.6387 120.0133 119.6087 120.36 119.8765 119.7655 120.3188 121.3669 119.2199 119.4125 120.8769 119.8834 119.2366 120.4374 119.4851 120.0713 120.5738 119.3739 120.0448 119.4174 120.2892 120.2933 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 4 4 5 5 2 2 5 5 2 2 4 4 1 1 7 7 1 1 3 3 2 2 8 8 2 2 6 6 1 1 10 10 1 1 9 9 1 1 16 16 2 2 18 18 3 3 19 19 4 4 20 20 4 4 21 21 7 7 22 22 9 9 24 24 10 10 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 4 4 4 4 5 5 5 5 3 3 3 3 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 3 7 3 7 9 10 9 10 6 16 6 16 6 8 6 8 11 18 11 18 5 17 5 17 12 19 12 19 13 20 13 20 14 21 14 21 3 17 3 17 12 22 12 22 11 23 11 23 15 24 15 24 15 25 15 25 8 23 8 23 14 26 14 26 13 26 13 179.5413 -3.6219 -0.4073 176.4295 139.322 -41.966 -40.7372 137.9749 0.5933 177.7332 -179.3573 -2.2174 0.0877 179.0957 -177.0915 1.9164 -178.1173 0.7568 -1.6704 177.2037 0.2689 -178.9413 -178.5412 2.2486 -0.7125 179.8348 177.9841 -1.4686 178.5439 -2.9959 -0.1808 178.2794 -179.2786 -1.5498 -0.5666 177.1621 -0.5307 178.6903 -177.2996 1.9213 0.2779 179.9705 -178.6121 1.0806 -0.6422 180.0042 178.8091 -0.5446 0.7655 179.8619 -177.683 1.4134 0.7394 179.7431 -176.9766 2.0271 0.8825 -179.7597 -178.8095 0.5483 -0.5955 179.5432 -179.6866 0.4521 -0.1594 179.7019 -179.1564 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s4;s7;s8s11;s9;s10;s13s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.416089 0.000000 2.295301 1.436190 0.000000 1.431511 2.551348 3.692272 0.000000 1.422420 2.296860 2.280334 2.527924 0.000000 2.286713 2.320861 1.442748 3.660814 1.377781 0.000000 2.571449 1.407690 2.482787 3.211491 3.682757 3.663976 0.000000 3.621473 2.453202 1.405643 4.953597 3.667827 2.614098 2.863729 0.000000 2.451093 3.710420 4.677988 1.407528 3.052738 4.345949 4.435441 5.998231 0.000000 2.458089 3.102989 4.416341 1.406552 3.692580 4.669772 3.254500 5.497851 2.444289 0.000000 3.759432 2.386002 2.797329 4.574109 4.622854 4.211464 1.385422 2.443066 5.779576 4.594902 0.000000 4.168491 2.776364 2.401978 5.290507 4.620126 3.807764 2.447352 1.385866 6.443179 5.553917 1.417410 0.000000 3.724397 4.902406 5.992419 2.418312 4.408180 5.719529 5.400905 7.279717 1.395841 2.804936 6.776300 7.599523 0.000000 3.729096 4.463632 5.792075 2.417807 4.870404 5.967900 4.488805 6.876303 2.804840 1.396055 5.806106 6.867162 2.421462 0.000000 4.225111 5.210891 6.464342 2.793632 5.163604 6.412198 5.427160 7.661799 2.426618 2.426661 6.791766 7.786897 1.398900 1.398664 0.000000 2.180850 3.313574 3.336703 2.802087 1.076387 2.224015 4.660670 4.703909 2.889834 4.032036 5.673886 5.694572 4.149165 5.007052 5.059463 0.000000 3.326841 3.352619 2.235759 4.655324 2.198559 1.071642 4.643016 3.021350 5.210995 5.694644 5.017226 4.364356 6.583694 6.970509 7.355424 2.712049 0.000000 2.904247 2.176962 3.469680 3.034936 4.229668 4.495433 1.085646 3.949213 4.212615 2.734127 2.161390 3.437866 4.939126 3.767179 4.760222 5.084685 5.527569 0.000000 4.458359 3.441766 2.163357 5.850784 4.207445 2.936534 3.951124 1.087401 6.815725 6.479377 3.435729 2.161897 8.143974 7.866810 8.608193 5.154632 2.949747 5.036575 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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 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 -14.05174 -9.95750 -9.93354 -9.92981 -9.91403 -9.91366 -9.91359 -9.91280 -9.90958 -9.89962 -9.89928 -9.89466 -9.89464 -9.89076 -9.89015 -0.90668 -0.79775 -0.76696 -0.72836 -0.69352 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15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 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|25 H 1S|2S|26 H 1S|2S 1.15915 0.83103 0.82028 0.74954 0.97173 0.97864 1.14356 0.08564 0.12566 0.42501 1.17432 0.81392 0.75974 0.33589 0.82488 0.93327 0.83928 -0.02502 -0.05680 0.19709 1.17431 0.81392 0.75482 0.41894 0.92608 0.89880 0.80623 -0.14887 -0.13288 0.21205 1.17436 0.81409 0.76565 0.31648 0.82187 0.91386 0.85107 -0.08844 -0.07942 0.06444 1.17438 0.81418 0.76315 0.45255 0.95107 0.81506 0.82906 0.07729 0.09241 0.24772 1.17427 0.81411 0.74300 0.54318 0.91031 0.92521 0.82108 0.09460 0.14009 0.26532 1.17430 0.81409 0.75078 0.49982 0.94706 0.90889 0.79573 0.09785 0.09088 0.24416 1.17434 0.81405 0.75163 0.53170 0.92974 0.93136 0.77462 0.12146 0.14065 0.24162 1.17433 0.81406 0.75212 0.53289 0.91924 0.90384 0.81553 0.04613 0.22018 0.21063 1.17433 0.81405 0.75234 0.53561 0.93644 0.88753 0.81571 0.11743 0.15089 0.21841 1.17437 0.81414 0.75318 0.52297 0.91388 0.93322 0.77588 -0.03614 0.14125 0.24833 1.17437 0.81416 0.75316 0.50988 0.93295 0.91401 0.77961 0.12718 -0.00413 0.24508 1.17439 0.81411 0.75615 0.51747 0.92537 0.88814 0.80654 0.06820 0.06636 0.20021 1.17439 0.81411 0.75621 0.51921 0.91513 0.89931 0.80623 -0.02573 0.16982 0.19254 1.17438 0.81416 0.75497 0.52160 0.93677 0.88067 0.80733 0.14137 0.05306 0.16521 0.51836 0.21522 0.51991 0.21656 0.51929 0.22360 0.51950 0.23701 0.51708 0.22577 0.51609 0.21144 0.51913 0.25577 0.51991 0.25449 0.51824 0.24875 0.51824 0.24763 0.51874 0.24564 -1.7865 0.0922 -0.0419 1.7894 -76.2096 -77.1502 -92.3697 0.6660 -1.3360 1.8136 5.7002 4.7597 -10.4599 0.6660 -1.3360 1.8136 -10.5230 6.1553 0.3505 0.8288 -1.0191 8.5948 -6.4111 0.9429 -2.3138 -14.7844 -3103.8564 -867.4182 -206.5507 28.9640 -51.1725 -6.5205 -1.4151 -13.5219 15.2010 -668.3048 -665.6124 -196.4237 22.0825 6.3322 -3.6975 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s4;s7;s8s11;s9;s10;s13s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415531 0.000000 2.301737 1.440805 0.000000 1.430899 2.552130 3.698768 0.000000 1.412950 2.290017 2.285544 2.516213 0.000000 2.294167 2.327293 1.449258 3.666745 1.388539 0.000000 2.571829 1.413830 2.494550 3.209144 3.679326 3.677710 0.000000 3.639912 2.468896 1.419627 4.971532 3.688456 2.634760 2.882229 0.000000 2.463634 3.720927 4.691218 1.418661 3.049464 4.355875 4.438647 6.021298 0.000000 2.475684 3.130363 4.450001 1.418522 3.698831 4.699443 3.281601 5.545066 2.453034 0.000000 3.786212 2.415403 2.827131 4.597613 4.647694 4.247154 1.409905 2.464748 5.806054 4.647017 0.000000 4.200593 2.807463 2.435762 5.319725 4.654706 3.848366 2.472571 1.407759 6.476782 5.611510 1.425833 0.000000 3.754858 4.935811 6.026239 2.450611 4.418241 5.745043 5.429702 7.324933 1.410869 2.826674 6.827374 7.656487 0.000000 3.761820 4.505973 5.839680 2.448903 4.888976 6.009601 4.530676 6.937796 2.823762 1.410987 5.871195 6.938308 2.442391 0.000000 4.267762 5.260535 6.516820 2.837029 5.187993 6.456719 5.473876 7.727322 2.452050 2.453779 6.861106 7.862791 1.414309 1.414260 0.000000 2.172475 3.313672 3.355214 2.777373 1.088365 2.248030 4.660762 4.739558 2.872034 4.013310 5.706574 5.741764 4.134547 4.995772 5.053732 0.000000 3.343028 3.383734 2.275829 4.664199 2.209632 1.088564 4.686836 3.082238 5.215312 5.729509 5.088986 4.445345 6.599703 7.013373 7.394615 2.725245 0.000000 2.918446 2.197315 3.493046 3.043632 4.237058 4.521327 1.093841 3.975706 4.223452 2.767431 2.179619 3.463347 4.974291 3.812907 4.810797 5.090560 5.578985 0.000000 4.490084 3.467905 2.188508 5.881557 4.246130 2.971427 3.977815 1.095651 6.851129 6.538510 3.459975 2.180442 8.199966 7.939962 8.684987 5.211348 3.025909 5.071165 0.000000 2.684453 3.943645 4.641583 2.178903 2.820932 4.077113 4.850342 5.985412 1.095270 3.443641 6.124446 6.607324 2.179962 3.918660 3.445352 2.478277 4.795640 4.821583 6.699123 0.000000 2.705934 2.917460 4.209605 2.179561 3.951956 4.697991 2.823688 5.123423 3.443441 1.094166 4.051535 5.044908 3.920062 2.178713 3.445080 4.455904 5.730307 2.350756 6.132961 4.346121 0.000000 4.714976 3.411795 3.922669 5.336730 5.684720 5.340896 2.167216 3.448735 6.535381 5.175795 1.095750 2.183619 7.424869 6.258772 7.309661 6.724428 6.181255 2.500418 4.354299 6.937184 4.516600 0.000000 5.295255 3.902877 3.432329 6.406382 5.695793 4.782861 3.453628 2.172385 7.561652 6.642453 2.181634 1.095665 8.729562 7.945007 8.904641 6.777836 5.240476 4.353001 2.512054 7.677348 6.017814 2.499107 0.000000 4.632026 5.853595 6.852769 3.440275 5.103406 6.440883 6.402609 8.171028 2.170781 3.922195 7.781812 8.565745 1.095537 3.437551 2.180193 4.663041 7.207874 5.969421 8.997385 2.503796 5.015551 8.388094 9.636647 0.000000 4.642268 5.203106 6.560393 3.438326 5.815023 6.855701 5.012416 7.548582 3.919319 2.169731 6.248065 7.402437 3.437403 1.095596 2.179912 5.973656 7.870107 4.189253 8.574243 5.014237 2.500976 6.487083 8.347460 4.346596 0.000000 5.362853 6.335957 7.608279 3.932131 6.258583 7.543202 6.469448 8.804671 3.444436 3.445727 7.834794 8.891721 2.182167 2.182166 1.095102 6.060765 8.467577 5.727152 9.772168 4.350697 4.349679 8.207124 9.917391 2.515601 2.515227 0.000000 1.4684555 0.3868390 0.3195445 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6328 NPrTT= 32733 LenC2= 5884 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.35D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.796776830621 -593.824592768225 -0.027815937604 -593.956172355872 -0.131579587646 -593.673716055265 0.282456300606 -594.011391067746 -0.337675012481 -594.032169230253 -0.020778162507 -594.032707507116 -0.000538276863 -594.032724552868 -0.000017045752 -594.032726598500 -0.000002045632 -594.032772546763 -0.000045948263 -594.032772685713 -0.000000138951 -594.032772653071 0.000000032642 -594.032772796807 -0.000000143735 -594.032772801213 -0.000000004406 -594.032772801286 -0.000000000074 -594.032772801330 -0.000000000043 -594.032772801313 0.000000000016 -594.032772801 17 5.914265352254e+02 -3.125825056521e+03 1.067073644294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.02868909e-01 3.62786898e-02 -1.64835129e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001502839 0.004576687 -0.001342948 -0.003949081 0.007370553 -0.002740955 -0.008956240 0.001780818 -0.000771685 0.014513807 0.005355490 0.000365872 -0.002425065 -0.011222363 0.004105039 0.004192306 -0.005659710 0.001476609 -0.015715057 0.005526877 -0.001106706 0.003109112 0.011118582 -0.002047010 0.002739951 0.004016391 0.000581476 0.005488540 -0.003322351 -0.001548072 0.012819825 -0.009480354 0.002264679 0.006872717 -0.011970719 0.001984781 -0.007847380 0.006541072 0.004239176 -0.002518899 -0.009450033 -0.004309300 -0.010716175 -0.003682782 0.000453191 -0.006992856 0.004678331 -0.001846859 0.004596023 0.011691238 -0.002353910 -0.003350652 -0.004469730 0.001228614 0.005149441 0.002641104 -0.000270800 0.002435690 0.002953063 0.002115258 0.002042600 -0.000078803 -0.002026585 0.000061912 -0.004389000 0.000963201 0.005007586 -0.001864925 0.000363430 -0.002550101 0.001971455 0.001912177 -0.000898876 -0.003057390 -0.001888418 -0.004611966 -0.001573502 0.000199744 0.015715057 0.005501468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.036194319073 -594.036224133011 -0.000029813938 -594.036222413336 0.000001719675 -594.036224493544 -0.000002080208 -594.036224524236 -0.000000030692 -594.036224534699 -0.000000010463 -594.036224534956 -0.000000000257 -594.036224534967 -0.000000000011 -594.036224534984 -0.000000000017 -594.036224535 9 5.909240397813e+02 -3.113909382326e+03 1.061404095190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -14.054211 -9.960556 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0.455201 0.462145 0.473706 0.478552 0.500034 0.517849 0.525670 0.529108 0.574747 0.600971 0.605185 0.611709 0.620220 0.629701 0.635302 0.654991 0.655918 0.684497 0.698379 0.704442 0.719840 0.747861 0.789697 0.866318 0.895823 0.901023 0.915262 0.933656 0.942073 0.956051 0.957588 0.975913 0.996538 1.015666 1.033969 1.052023 1.097654 1.118339 1.145001 1.153387 1.177543 1.214692 1.237758 1.249629 1.297068 1.318794 1.371938 1.469957 1.478312 1.537335 22.269971 22.339282 22.488570 22.527881 22.546513 22.549028 22.586573 22.623573 22.659209 22.667740 22.687848 22.733974 22.762449 22.791232 31.539412 22.044903 15.956621 15.954076 15.956004 15.955800 15.955753 15.954808 15.954572 15.956172 15.953522 15.955012 15.955311 15.956459 15.956436 15.954651 1.832936 1.512875 1.549422 1.577273 1.597721 1.673939 1.707267 1.685385 1.555822 1.476954 1.528613 1.517166 1.374740 1.226904 1.195643 1.450257 1.241115 1.348790 1.318988 1.306935 1.191637 1.312073 1.275811 1.347641 1.367240 0.996170 1.409536 1.357662 1.418521 1.300740 1.268014 1.134533 1.139463 1.188637 1.272503 1.382994 1.455808 1.379974 1.416967 1.597727 1.517472 1.402521 1.624557 1.183354 1.356687 1.615193 1.309675 1.296367 1.252050 1.314059 1.242379 1.262382 1.371846 1.340471 1.351712 1.509813 1.787015 0.932754 1.172278 1.361447 1.195885 1.229103 1.232287 1.242056 1.490421 1.620790 1.357986 1.313019 1.303464 1.368530 1.422249 1.920712 1.456817 1.631631 1.884366 1.534767 1.558805 1.597914 1.911007 1.689165 1.703842 1.721086 1.701942 1.801145 1.647719 1.634941 1.636213 1.866103 2.064626 2.256288 1.700043 2.047742 2.121537 2.095319 1.988056 1.804083 1.709472 1.942619 1.956149 1.886126 2.064167 2.346306 2.350151 2.818665 2.328746 2.360464 2.729849 2.070178 2.160085 2.589780 2.904224 2.031006 2.773701 2.502508 2.169926 2.722638 2.781258 2.868089 2.949649 2.894795 2.932517 2.878148 2.907249 2.870586 2.943867 2.942752 3.070082 2.916331 2.763767 2.683849 2.606893 2.625577 2.663892 2.591046 2.828497 2.835634 2.724559 2.697273 2.960228 2.889899 2.978440 4.060676 57.409245 57.409049 57.399558 57.408332 57.406752 57.411330 57.402607 57.392349 57.399215 57.399775 57.399400 57.390676 57.381671 57.381304 80.071368 5.909240397813D+02 PT804.800S 2017-09-18T19:18:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.290243 0.203435 0.276590 0.446042 -0.216884 -0.431162 -0.323556 -0.411179 -0.388953 -0.402736 -0.241095 -0.246263 -0.216930 -0.221219 -0.249511 0.266426 0.263528 0.257118 0.243491 0.257151 0.272476 0.225101 0.225600 0.233016 0.234135 0.235621 0.00000 -9.91774 -9.91731 -9.91646 -9.91433 -9.90404 -9.90307 -9.89914 -9.89874 -9.89541 -9.89421 -0.90949 -0.79237 -0.76155 -0.72563 -0.68972 -0.68093 -0.65794 -0.64596 -0.57564 -0.56577 -0.55043 -0.52310 -0.51538 -0.48751 -0.45432 -0.43829 -0.42055 -0.41666 -0.40842 -0.38984 -0.38696 -0.38270 -0.37367 -0.36225 -0.34898 -0.33441 -0.32857 -0.31634 -0.31164 -0.29580 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22.68785 22.73397 22.76245 22.79123 31.53941 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 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 -14.05421 -9.96056 -9.93634 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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 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 25 H 1S 2S 26 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 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|25 H 1S|2S|26 H 1S|2S 1.15914 0.83104 0.82086 0.74340 0.97213 0.98257 1.14384 0.08661 0.11912 0.42362 1.17433 0.81393 0.75938 0.34209 0.82232 0.93082 0.83964 -0.02761 -0.06134 0.19788 1.17433 0.81394 0.75383 0.43510 0.92093 0.89435 0.80447 -0.14681 -0.13617 0.21419 1.17437 0.81412 0.76430 0.32869 0.81894 0.90812 0.85031 -0.08644 -0.06985 0.06196 1.17439 0.81419 0.76319 0.45593 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0.51557 0.25389 0.51537 0.25227 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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.282324 0.208540 0.271843 0.435478 -0.210427 -0.425353 -0.322706 -0.404354 -0.378993 -0.393265 -0.237772 -0.244453 -0.216150 -0.218252 -0.246859 0.261767 0.255325 0.252971 0.238620 0.252836 0.267951 0.221105 0.221795 0.229785 0.230536 0.232358 0.00000 -7.20607006e-01 3.41640412e-02 -1.77704364e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8316 0.0868 -0.0452 1.8342 -76.1524 -77.3849 -92.5637 0.7204 -1.2117 1.7795 5.8813 4.6488 -10.5301 0.7204 -1.2117 1.7795 -11.9649 6.2282 0.5921 1.0504 -1.8093 9.5478 -7.1773 1.0316 -2.3045 -15.6354 -3139.1971 -874.5777 -212.1689 30.7860 -51.4570 -5.3238 -2.8177 -15.4277 16.6237 -678.7223 -677.5927 -197.9304 23.0329 7.0623 -3.7438 0 -594.0362245 5.446E-9 5.374E-5 4.3725726,3.4562723,-7.8288448,0.5355826,-0.9008399,1.3230049 C01 [X(C14H11N1)] -0.720607 0.034164 -0.0177704 @ -0.000058897 0.000015393 -0.000174343 -0.000033479 -0.000074710 0.000124821 0.000036565 0.000184677 0.000045133 -0.000046918 -0.000009709 -0.000034342 0.000057925 0.000057787 0.000142131 -0.000097636 -0.000092942 -0.000123722 0.000017240 -0.000034222 -0.000009916 -0.000000486 -0.000003455 0.000009593 0.000097408 0.000077962 0.000090143 0.000114761 -0.000008772 -0.000048941 0.000001354 -0.000040690 -0.000001146 0.000044649 -0.000051594 0.000013594 -0.000048950 0.000002555 0.000005174 -0.000026613 -0.000057837 -0.000007698 -0.000060917 -0.000000310 -0.000000731 0.000036589 0.000042654 0.000021818 0.000020910 0.000000522 -0.000012576 -0.000033955 0.000016472 -0.000027132 -0.000007367 0.000001547 -0.000011656 -0.000015213 -0.000006059 -0.000028640 0.000006878 -0.000012536 0.000032972 0.000015253 -0.000002958 -0.000009440 0.000004656 -0.000003927 -0.000003177 -0.000008833 -0.000005564 0.000008752 -0.000015163 0.000004485 -0.000003039 0.000000238 0.000001231 0.000002369 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s4;s7;s8s11;s9;s10;s13s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000182029 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,12,11,8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s4;s7;s8s11;s9;s10;s13s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15840.inp" -scrdir="/scratch/" chk=000182029-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 000182029 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000053 0.007104 0.002309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.381835e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.5450099977 172 404 172 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s4;s7;s8s11;s9;s10;s13s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415531 0.000000 2.301737 1.440805 0.000000 1.430899 2.552130 3.698768 0.000000 1.412951 2.290016 2.285544 2.516213 0.000000 2.294167 2.327293 1.449258 3.666745 1.388539 0.000000 2.571829 1.413830 2.494550 3.209144 3.679325 3.677710 0.000000 3.639913 2.468897 1.419628 4.971532 3.688456 2.634760 2.882229 0.000000 2.463635 3.720927 4.691218 1.418662 3.049464 4.355876 4.438648 6.021299 0.000000 2.475684 3.130363 4.450001 1.418522 3.698831 4.699443 3.281602 5.545067 2.453035 0.000000 3.786212 2.415403 2.827132 4.597613 4.647694 4.247155 1.409905 2.464748 5.806055 4.647017 0.000000 4.200593 2.807463 2.435762 5.319724 4.654706 3.848366 2.472570 1.407759 6.476782 5.611510 1.425833 0.000000 3.754858 4.935811 6.026239 2.450612 4.418241 5.745044 5.429702 7.324933 1.410868 2.826674 6.827374 7.656487 0.000000 3.761819 4.505972 5.839679 2.448903 4.888976 6.009601 4.530676 6.937795 2.823762 1.410987 5.871194 6.938307 2.442391 0.000000 4.267762 5.260535 6.516821 2.837030 5.187993 6.456720 5.473877 7.727323 2.452051 2.453779 6.861106 7.862791 1.414310 1.414260 0.000000 2.172476 3.313672 3.355214 2.777374 1.088365 2.248030 4.660761 4.739558 2.872034 4.013310 5.706574 5.741764 4.134547 4.995772 5.053732 0.000000 3.343028 3.383734 2.275828 4.664199 2.209632 1.088563 4.686836 3.082238 5.215312 5.729509 5.088987 4.445346 6.599702 7.013372 7.394616 2.725245 0.000000 2.918446 2.197316 3.493047 3.043632 4.237058 4.521328 1.093842 3.975706 4.223453 2.767431 2.179619 3.463347 4.974292 3.812907 4.810798 5.090561 5.578986 0.000000 4.490085 3.467905 2.188509 5.881557 4.246129 2.971427 3.977815 1.095650 6.851129 6.538510 3.459976 2.180443 8.199966 7.939961 8.684987 5.211348 3.025909 5.071165 0.000000 2.684453 3.943645 4.641583 2.178903 2.820932 4.077114 4.850342 5.985413 1.095269 3.443641 6.124447 6.607324 2.179961 3.918660 3.445352 2.478277 4.795641 4.821583 6.699123 0.000000 2.705933 2.917460 4.209605 2.179560 3.951956 4.697992 2.823688 5.123423 3.443440 1.094165 4.051535 5.044908 3.920062 2.178712 3.445079 4.455904 5.730306 2.350756 6.132961 4.346120 0.000000 4.714975 3.411795 3.922669 5.336730 5.684720 5.340896 2.167216 3.448735 6.535381 5.175795 1.095749 2.183619 7.424869 6.258772 7.309660 6.724428 6.181255 2.500417 4.354299 6.937183 4.516600 0.000000 5.295255 3.902877 3.432330 6.406382 5.695792 4.782861 3.453627 2.172386 7.561652 6.642453 2.181633 1.095665 8.729561 7.945006 8.904641 6.777836 5.240477 4.353000 2.512054 7.677348 6.017814 2.499107 0.000000 4.632026 5.853595 6.852769 3.440275 5.103406 6.440884 6.402609 8.171029 2.170781 3.922195 7.781812 8.565745 1.095537 3.437551 2.180193 4.663041 7.207875 5.969421 8.997386 2.503796 5.015551 8.388094 9.636647 0.000000 4.642268 5.203106 6.560394 3.438326 5.815023 6.855702 5.012417 7.548582 3.919319 2.169732 6.248065 7.402437 3.437404 1.095596 2.179912 5.973656 7.870108 4.189254 8.574244 5.014237 2.500976 6.487083 8.347460 4.346596 0.000000 5.362853 6.335957 7.608279 3.932131 6.258583 7.543203 6.469448 8.804671 3.444436 3.445727 7.834795 8.891721 2.182167 2.182167 1.095102 6.060765 8.467577 5.727152 9.772169 4.350697 4.349679 8.207123 9.917391 2.515601 2.515227 0.000000 C14H11N 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,8,9,10,7,6,5,3,4,2,1/E:(2,3)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s2;s1;s1;s3s5;s2;s3;s4;s4;s7;s8s11;s9;s10;s13s14;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4684553 0.3868390 0.3195445 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= 6328 NPrTT= 32733 LenC2= 5884 LenP2D= 20266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.35D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.816102467073 -593.839305546582 -0.023203079509 -593.960113699603 -0.120808153020 -593.708208473413 0.251905226189 -594.018242097380 -0.310033623967 -594.035578361048 -0.017336263668 -594.036172930371 -0.000594569323 -594.036197744527 -0.000024814156 -594.036198925950 -0.000001181423 -594.036227216839 -0.000028290889 -594.036227367680 -0.000000150841 -594.036227315847 0.000000051833 -594.036227473248 -0.000000157401 -594.036227478432 -0.000000005184 -594.036227478559 -0.000000000127 -594.036227478575 -0.000000000016 -594.036227478586 -0.000000000011 -594.036227479 17 5.909240242411e+02 -3.113909301340e+03 1.061404039622e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281439. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.62D-15 1.23D-09 XBig12= 5.76D+02 1.58D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.62D-15 1.23D-09 XBig12= 9.33D+01 2.58D+00. 78 vectors produced by pass 2 Test12= 7.62D-15 1.23D-09 XBig12= 5.59D-01 8.89D-02. 78 vectors produced by pass 3 Test12= 7.62D-15 1.23D-09 XBig12= 2.41D-04 1.14D-03. 60 vectors produced by pass 4 Test12= 7.62D-15 1.23D-09 XBig12= 5.35D-08 2.40D-05. 10 vectors produced by pass 5 Test12= 7.62D-15 1.23D-09 XBig12= 4.63D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 7.62D-15 1.23D-09 XBig12= 1.42D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.101 2.430 160.092 -4.023 -4.456 74.411 446.100 6.666 347.316 -12.634 -15.147 125.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1296.100S 2017-09-18T19:24:20.000+02:00 -14.05421 -9.96056 -9.93634 -9.93204 -9.91811 -9.91774 -9.91731 -9.91646 -9.91433 -9.90404 -9.90308 -9.89914 -9.89874 -9.89541 -9.89421 -0.90949 -0.79237 -0.76155 -0.72563 -0.68972 -0.68093 -0.65794 -0.64596 -0.57564 -0.56577 -0.55043 -0.52310 -0.51538 -0.48751 -0.45432 -0.43829 -0.42055 -0.41666 -0.40842 -0.38984 -0.38696 -0.38270 -0.37367 -0.36225 -0.34898 -0.33442 -0.32857 -0.31634 -0.31164 -0.29580 -0.29121 -0.25419 -0.23779 -0.23190 -0.19772 -0.17885 -0.05369 -0.04923 -0.04140 -0.00607 0.02320 0.08480 0.08547 0.10148 0.11051 0.11785 0.12466 0.12769 0.13161 0.13249 0.13853 0.14478 0.15193 0.16420 0.16704 0.18772 0.19009 0.20303 0.20948 0.22073 0.24112 0.24718 0.25370 0.25612 0.27388 0.27628 0.28250 0.29242 0.29942 0.31411 0.32128 0.32884 0.33710 0.33972 0.34849 0.35668 0.35868 0.36477 0.37058 0.37833 0.38158 0.38452 0.38883 0.39629 0.39982 0.40796 0.41851 0.42155 0.42509 0.43113 0.43632 0.43972 0.45520 0.46214 0.47371 0.47855 0.50003 0.51785 0.52567 0.52911 0.57474 0.60097 0.60519 0.61171 0.62022 0.62971 0.63530 0.65500 0.65592 0.68450 0.69838 0.70445 0.71984 0.74786 0.78970 0.86632 0.89582 0.90102 0.91526 0.93366 0.94207 0.95605 0.95759 0.97591 0.99654 1.01566 1.03397 1.05202 1.09765 1.11834 1.14500 1.15339 1.17754 1.21469 1.23776 1.24963 1.29707 1.31879 1.37194 1.46996 1.47831 1.53733 22.26997 22.33928 22.48857 22.52788 22.54651 22.54903 22.58657 22.62357 22.65921 22.66774 22.68785 22.73397 22.76245 22.79123 31.53941 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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.282328 0.208536 0.271830 0.435475 -0.210432 -0.425350 -0.322707 -0.404342 -0.378997 -0.393241 -0.237767 -0.244458 -0.216144 -0.218266 -0.246858 0.261772 0.255323 0.252968 0.238619 0.252841 0.267944 0.221103 0.221798 0.229781 0.230541 0.232357 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 N C C C C C C C C C C C C C C -0.282328 0.208536 0.271830 0.435475 0.051340 -0.170026 -0.069739 -0.165723 -0.126156 -0.125297 -0.016664 -0.022660 0.013637 0.012275 -0.014501 0.00000 7.20530746e-01 3.72756886e-02 1.31658637e-02 2.38100963e+02 2.43047832e+00 1.60091629e+02 -4.02337601e+00 -4.45596067e+00 7.44106465e+01 -8.9350 -0.0009 0.0003 0.0005 2.5528 4.7070 56.2663 71.8616 96.2920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.2612 71.8436 96.2913 215.4177 216.5462 250.8298 319.2036 361.5233 409.8217 425.3909 459.1065 513.4336 573.7356 577.2827 598.3733 603.5777 618.9797 692.8025 700.7211 732.6571 748.5275 753.3582 769.4891 776.8473 841.2761 856.1751 865.0163 872.6004 912.2274 938.4631 944.4080 969.7875 974.7740 988.2323 990.6136 1017.2551 1025.2171 1063.8100 1081.6861 1106.6011 1140.2376 1170.0081 1173.1913 1187.4032 1218.5916 1234.4312 1288.2384 1325.0701 1334.6447 1364.9523 1380.2680 1413.4011 1444.6826 1455.6250 1469.9286 1491.7940 1518.9472 1580.3921 1594.4001 1612.8893 1622.1967 3126.3217 3130.0939 3137.4211 3138.4766 3151.3013 3154.3135 3161.5676 3167.7560 3172.7913 3211.2986 3238.3423 4.2189 4.2557 4.5377 4.3145 4.1634 4.7012 5.6178 4.9064 2.9140 2.9337 3.7769 3.9702 4.6735 3.7219 4.1160 6.6921 5.6024 5.8481 2.0991 1.5411 1.6344 2.2059 2.4274 2.0200 1.2686 1.3327 1.4336 4.7360 1.4126 1.3787 4.9598 1.3719 1.3290 5.3979 1.3110 2.1110 2.1672 1.5061 1.5406 2.1466 1.5711 1.1052 1.0514 1.1186 2.4030 1.7430 1.8686 1.4202 2.6962 2.8962 7.6373 4.2955 2.3820 3.3918 3.0862 2.7429 4.8416 6.4709 6.6670 6.2249 7.2581 1.0850 1.0849 1.0887 1.0898 1.0934 1.0953 1.0964 1.0993 1.1003 1.0903 1.1065 0.0079 0.0129 0.0248 0.1180 0.1150 0.1743 0.3373 0.3778 0.2884 0.3128 0.4690 0.6166 0.9064 0.7308 0.8683 1.4364 1.2647 1.6538 0.6073 0.4874 0.5396 0.7376 0.8468 0.7182 0.5290 0.5756 0.6320 2.1247 0.6926 0.7154 2.6064 0.7602 0.7440 3.1059 0.7580 1.2871 1.3421 1.0043 1.0620 1.5488 1.2035 0.8914 0.8526 0.9292 2.1024 1.5649 1.8271 1.4692 2.8296 3.1791 8.5727 5.0559 2.9291 4.2343 3.9289 3.5964 6.5815 9.5224 9.9856 9.5409 11.2534 6.2478 6.2626 6.3138 6.3247 6.3972 6.4209 6.4569 6.4996 6.5260 6.6244 6.8370 1.1097 0.6109 0.2206 0.1910 7.4242 0.2522 0.6910 1.0916 2.3040 11.3049 3.6865 6.7341 5.8363 3.2009 1.8967 4.4678 1.2572 8.9635 40.9792 19.5195 34.7810 94.5828 50.7268 37.8680 0.4159 0.3701 6.7471 4.3498 6.6355 2.8181 6.5027 0.4897 0.1540 0.0540 0.6047 12.5969 4.5801 6.3184 9.6530 5.7236 14.2425 0.3074 0.1362 3.3727 33.2377 30.5319 6.7880 14.2240 62.3599 10.4113 1.5580 10.1074 9.9979 96.5650 8.2815 173.9845 58.4697 2.3335 4.5107 91.0994 0.0646 0.1869 3.8975 2.9681 15.6099 36.3345 33.0470 9.0263 25.2910 9.6600 1.7132 2.0696 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 0.13 0.01 0.02 0.05 0.00 0.00 0.02 -0.01 0.02 0.08 -0.02 0.01 0.14 -0.02 0.00 0.08 0.05 0.02 0.01 0.01 -0.01 -0.09 -0.07 -0.09 -0.13 0.04 0.10 0.20 0.06 0.01 -0.10 0.04 0.00 -0.15 -0.08 -0.12 -0.22 0.02 0.07 0.12 -0.04 -0.04 -0.10 -0.02 0.01 0.18 -0.03 0.00 0.08 0.07 0.04 0.06 -0.01 -0.02 -0.13 -0.12 -0.15 -0.21 0.08 0.18 0.33 0.09 0.02 -0.14 0.05 -0.01 -0.24 -0.13 -0.22 -0.39 0.07 0.13 0.21 -0.05 -0.07 -0.17 0.00 -0.03 0.17 0.00 -0.02 0.11 0.00 0.01 -0.08 0.00 -0.01 0.11 0.00 -0.01 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