Gaussian 09 GINC-KIMIK2026 CBGUSER 000036887 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12649999999996 0 1 AuxInfo=1/0/N:14,12,11,9,13,10,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,12.2/rA:27ONN2NC3CC3C3C3CC3C3CC3HHHHHHHHHHHHH/rB:;;;s2;s1s2;s3s5;s2s3;s5;s1;s7;s9;s4s10;s11s12;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26617.inp" -scrdir="/scratch/" chk=000036887.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 000036887 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 6 10 5 6 8 7 8 13 26 27 7 9 15 16 11 17 12 18 13 19 20 14 21 14 22 23 24 25 1.421 1.4211 1.3714 1.4443 1.3671 1.376 1.3143 1.4553 1.0192 1.0191 1.3922 1.3952 1.0948 1.0957 1.4051 1.0816 1.3987 1.084 1.5202 1.097 1.0968 1.4004 1.0854 1.3968 1.0872 1.0958 1.0961 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 5 5 6 7 13 13 26 2 2 7 1 1 1 2 2 15 3 3 5 2 2 3 5 5 12 1 1 1 13 13 19 7 7 14 9 9 14 4 4 4 10 10 23 11 11 12 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 6 8 8 8 26 27 27 7 9 9 2 15 16 15 16 16 5 11 11 3 17 17 12 18 18 13 19 20 19 20 20 14 21 21 14 22 22 10 23 24 23 24 24 12 25 25 111.4496 126.6435 107.7796 125.5769 105.0433 109.7442 109.4133 106.2721 104.3883 132.2912 123.3206 107.502 111.4015 110.7533 109.0419 108.3335 109.7192 110.8275 130.0023 119.1702 111.9614 122.5143 125.5242 116.7457 122.2219 121.0322 108.7441 109.3007 109.4664 110.2919 110.2879 108.7336 118.4938 121.0565 120.4497 121.2521 119.328 119.4198 110.6767 109.7908 110.028 109.8443 109.9694 106.4423 121.0176 119.4274 119.5551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 6 6 6 8 8 5 5 5 8 8 8 5 5 6 6 8 8 7 7 26 26 26 27 27 27 2 2 9 9 2 2 7 7 3 3 5 5 5 5 18 18 1 1 1 19 19 19 20 20 20 7 7 21 21 9 9 22 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 10 10 10 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 8 8 13 13 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 15 16 13 19 20 7 9 7 9 1 15 16 1 15 16 3 17 3 17 5 11 2 17 10 23 24 10 23 24 3 11 3 11 12 18 12 18 14 21 14 21 14 22 14 22 4 23 24 4 23 24 4 23 24 12 25 12 25 11 25 11 25 178.771 59.3634 -63.0523 -179.9992 -59.5433 59.4501 179.936 -0.0656 -0.0153 179.9831 -89.9367 30.9671 150.3338 90.0062 -149.0899 -29.7232 0.0189 179.9209 -179.9331 -0.0311 0.0035 -179.9933 -0.0136 -179.9121 -60.6842 177.8883 61.058 -176.9246 61.648 -55.1824 0.0075 -179.9953 -179.991 0.0062 -179.9968 0.1664 0.0013 -179.8356 179.9923 -0.0152 -0.0043 179.9882 -0.0107 -179.9604 179.8282 -0.1215 179.2604 -59.3438 57.4837 59.4188 -179.1853 -62.3579 -60.6973 60.6986 177.526 -0.0049 179.9857 -179.9974 -0.0068 0.0127 -179.9778 179.9624 -0.0281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5540 LenP2D= 18729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.45D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00388 0.00922 0.01101 0.01411 0.01514 0.02049 0.02070 0.02076 0.02104 0.02113 0.02118 0.02126 0.02137 0.02331 0.02670 0.03115 0.04492 0.04635 0.05465 0.05732 0.06013 0.06676 0.07710 0.09098 0.11118 0.11341 0.12505 0.13396 0.13919 0.15744 0.15995 0.15999 0.16000 0.16012 0.16038 0.16189 0.21873 0.21988 0.22156 0.22633 0.23007 0.23777 0.24365 0.24899 0.24925 0.27152 0.30495 0.33766 0.34007 0.34095 0.34148 0.34200 0.34284 0.34926 0.35151 0.35268 0.35418 0.35717 0.35954 0.37745 0.39727 0.41655 0.41781 0.42697 0.44330 0.44490 0.44906 0.45568 0.45847 0.46551 0.47556 0.48975 0.52529 0.62930 RFO step: Lambda=-2.30352499D-07. 1 2 3 0.00174738 0.00000259 0.00000000 0.00000106 0.00000037 0.00000037 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 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.76841 2.78537 2.66422 2.72814 2.66054 2.68308 2.52573 2.78492 1.93224 1.92925 2.71371 2.66329 2.10114 2.09901 2.67034 2.05838 2.66702 2.06895 2.90325 2.10504 2.09856 2.66505 2.06772 2.69526 2.07062 2.08671 2.10268 2.07012 1.95540 2.21471 1.85749 2.20954 1.82611 2.01301 2.01517 1.96858 1.83393 2.31143 2.13782 1.90487 1.92148 1.92636 1.91284 1.89981 1.89830 1.92541 2.26360 2.09417 1.98164 2.11883 2.18271 2.03613 2.13335 2.11355 1.87083 1.92208 1.93958 1.92869 1.91495 1.88809 2.05787 2.09967 2.12564 2.12187 2.08140 2.07988 1.91371 1.90100 1.99836 1.89104 1.89295 1.86368 2.11843 2.08657 2.07817 3.08951 0.98931 -1.10650 3.10102 -1.08325 1.00871 3.10412 -0.04101 0.01761 -3.12752 -1.39169 0.71380 2.78797 1.68408 -2.49361 -0.41945 -0.01812 3.12609 -3.10484 0.03937 0.00195 -3.13777 0.00996 -3.13437 -1.37094 2.84567 0.76096 2.56584 0.49926 -1.58544 -0.01254 3.12739 3.13215 -0.01111 -3.12461 0.03564 0.01293 -3.11000 -3.14138 -0.00180 0.00224 -3.14136 -0.00650 -3.13936 3.11665 -0.01621 3.10141 -1.10903 0.90779 1.00671 3.07945 -1.18692 -1.07377 0.99897 3.01579 0.00397 3.14024 -3.13559 0.00068 -0.00182 -3.13812 3.13104 -0.00525 0.00014 0.00016 0.00003 -0.00009 0.00002 0.00015 -0.00009 0.00003 0.00000 0.00000 -0.00010 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00008 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00030 0.00016 -0.00025 0.00014 0.00040 -0.00009 0.00030 0.00006 0.00009 -0.00004 -0.00012 0.00008 0.00004 -0.00013 0.00002 0.00002 0.00002 0.00014 0.00003 -0.00006 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 -0.00009 0.00000 -0.00023 0.00002 -0.00007 0.00009 -0.00016 -0.00044 -0.00043 0.00000 -0.00001 0.00006 -0.00005 0.00003 -0.00007 -0.00005 0.00011 0.00021 -0.00024 0.00007 -0.00012 0.00006 0.00017 -0.00017 0.00000 0.00003 -0.00001 -0.00002 -0.00011 -0.00025 0.00000 0.00046 -0.00017 0.00007 0.00001 -0.00020 0.00019 -0.00001 0.00009 -0.00008 -0.00029 -0.00014 0.00013 -0.00039 0.00024 0.00045 -0.00004 0.00017 -0.00013 -0.00051 -0.00063 -0.00026 0.00086 0.00121 0.00113 0.00083 0.00112 0.00004 0.00033 -0.00102 -0.00101 -0.00111 -0.00008 -0.00007 -0.00017 -0.00022 -0.00023 -0.00100 -0.00101 -0.00025 -0.00017 0.00029 0.00030 0.00108 0.00181 0.00127 0.00208 0.00281 0.00226 0.00013 0.00006 -0.00013 -0.00020 -0.00014 0.00001 0.00019 0.00035 -0.00002 -0.00006 0.00007 0.00003 -0.00007 0.00000 -0.00022 -0.00016 0.00100 0.00043 0.00088 0.00111 0.00054 0.00098 0.00085 0.00028 0.00072 0.00006 0.00004 0.00010 0.00008 -0.00006 -0.00004 -0.00012 -0.00010 0.00017 0.00018 0.00000 -0.00008 -0.00004 0.00011 -0.00005 0.00000 -0.00001 -0.00004 -0.00014 0.00005 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00002 -0.00015 -0.00006 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00014 -0.00001 0.00001 0.00007 0.00012 0.00011 0.00005 -0.00001 0.00011 -0.00004 -0.00007 0.00002 -0.00005 0.00004 -0.00003 -0.00010 0.00011 -0.00014 0.00001 0.00013 -0.00009 -0.00002 0.00010 -0.00001 0.00000 0.00000 -0.00009 0.00002 -0.00003 -0.00004 -0.00004 0.00017 -0.00006 0.00006 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00002 -0.00016 0.00011 0.00009 0.00001 -0.00003 -0.00002 0.00005 -0.00105 -0.00100 -0.00114 0.00123 0.00114 0.00135 0.00069 0.00101 -0.00053 -0.00021 0.00007 0.00001 0.00007 0.00152 0.00146 0.00152 0.00068 0.00019 -0.00053 -0.00101 0.00014 0.00013 -0.00051 0.00000 -0.00082 -0.00092 -0.00082 -0.00097 -0.00108 -0.00097 0.00025 0.00026 -0.00003 -0.00002 -0.00031 -0.00030 0.00006 0.00007 -0.00002 0.00001 -0.00003 0.00000 -0.00005 0.00000 -0.00006 -0.00001 0.00054 0.00057 0.00068 0.00059 0.00062 0.00074 0.00043 0.00046 0.00057 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00005 -0.00003 0.00030 0.00049 0.00017 -0.00033 0.00010 0.00051 -0.00014 0.00030 0.00005 0.00005 -0.00018 -0.00007 0.00006 0.00001 -0.00010 0.00004 0.00005 0.00000 -0.00001 -0.00003 -0.00007 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00013 0.00000 -0.00037 0.00001 -0.00005 0.00015 -0.00004 -0.00034 -0.00039 -0.00001 0.00010 0.00002 -0.00011 0.00005 -0.00011 -0.00001 0.00009 0.00012 -0.00013 -0.00008 -0.00011 0.00019 0.00008 -0.00018 0.00010 0.00002 -0.00001 -0.00002 -0.00020 -0.00023 -0.00003 0.00042 -0.00020 0.00024 -0.00006 -0.00014 0.00020 0.00003 0.00004 -0.00007 -0.00030 -0.00017 -0.00003 -0.00029 0.00033 0.00045 -0.00007 0.00015 -0.00008 -0.00157 -0.00163 -0.00140 0.00209 0.00235 0.00248 0.00152 0.00213 -0.00049 0.00013 -0.00095 -0.00101 -0.00104 0.00144 0.00138 0.00135 0.00046 -0.00003 -0.00153 -0.00202 -0.00011 -0.00004 -0.00022 0.00030 0.00027 0.00089 0.00045 0.00110 0.00172 0.00128 0.00038 0.00032 -0.00016 -0.00022 -0.00045 -0.00028 0.00025 0.00042 -0.00004 -0.00005 0.00004 0.00003 -0.00011 0.00000 -0.00028 -0.00017 0.00154 0.00100 0.00156 0.00171 0.00116 0.00172 0.00128 0.00073 0.00129 0.00010 0.00006 0.00011 0.00007 -0.00006 -0.00002 -0.00017 -0.00013 2.76872 2.78586 2.66439 2.72781 2.66064 2.68359 2.52559 2.78522 1.93229 1.92930 2.71353 2.66322 2.10120 2.09902 2.67023 2.05842 2.66706 2.06894 2.90323 2.10501 2.09849 2.66507 2.06772 2.69522 2.07062 2.08669 2.10255 2.07012 1.95504 2.21472 1.85744 2.20969 1.82607 2.01267 2.01478 1.96858 1.83403 2.31145 2.13771 1.90492 1.92136 1.92636 1.91293 1.89993 1.89818 1.92534 2.26349 2.09436 1.98172 2.11865 2.18281 2.03615 2.13334 2.11354 1.87064 1.92185 1.93956 1.92911 1.91474 1.88833 2.05782 2.09953 2.12584 2.12191 2.08143 2.07982 1.91341 1.90083 1.99833 1.89076 1.89328 1.86414 2.11836 2.08672 2.07809 3.08795 0.98768 -1.10790 3.10311 -1.08090 1.01118 3.10564 -0.03888 0.01712 -3.12739 -1.39264 0.71280 2.78693 1.68552 -2.49223 -0.41810 -0.01765 3.12606 -3.10636 0.03735 0.00184 -3.13781 0.00974 -3.13407 -1.37067 2.84656 0.76141 2.56694 0.50098 -1.58416 -0.01216 3.12770 3.13199 -0.01133 -3.12507 0.03536 0.01318 -3.10958 -3.14142 -0.00184 0.00227 -3.14133 -0.00661 -3.13936 3.11637 -0.01638 3.10296 -1.10803 0.90935 1.00841 3.08061 -1.18519 -1.07250 0.99970 3.01708 0.00407 3.14030 -3.13548 0.00075 -0.00188 -3.13814 3.13087 -0.00538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000155 0.000030 0.006919 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.812888e-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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 10 11 11 12 12 13 13 14 6 10 5 6 8 7 8 13 26 27 7 9 15 16 11 17 12 18 13 19 20 14 21 14 22 23 24 25 1.465 1.474 1.4098 1.4437 1.4079 1.4198 1.3366 1.4737 1.0225 1.0209 1.436 1.4094 1.1119 1.1107 1.4131 1.0893 1.4113 1.0948 1.5363 1.1139 1.1105 1.4103 1.0942 1.4263 1.0957 1.1042 1.1127 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 5 5 6 7 13 13 26 2 2 7 1 1 1 2 2 15 3 3 5 2 2 3 5 5 12 1 1 1 13 13 19 7 7 14 9 9 14 4 4 4 10 10 23 11 11 12 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 10 6 8 8 8 26 27 27 7 9 9 2 15 16 15 16 16 5 11 11 3 17 17 12 18 18 13 19 20 19 20 20 14 21 21 14 22 22 10 23 24 23 24 24 12 25 25 112.0363 126.8935 106.4264 126.5971 104.6286 115.3369 115.4605 112.7915 105.0764 132.435 122.4883 109.1412 110.0925 110.3725 109.5979 108.8512 108.7648 110.318 129.6948 119.9871 113.5397 121.4 125.0601 116.6616 122.2321 121.0975 107.1909 110.1273 111.13 110.5056 109.7183 108.1799 117.9074 120.3021 121.7903 121.5745 119.2552 119.1685 109.6476 108.9194 114.4975 108.3488 108.4579 106.7812 121.3773 119.5517 119.0703 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 6 6 6 6 6 8 8 5 5 5 8 8 8 5 5 6 6 8 8 7 7 26 26 26 27 27 27 2 2 9 9 2 2 7 7 3 3 5 5 5 5 18 18 1 1 1 19 19 19 20 20 20 7 7 21 21 9 9 22 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 6 6 6 10 10 10 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 8 8 13 13 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 2 15 16 13 19 20 7 9 7 9 1 15 16 1 15 16 3 17 3 17 5 11 2 17 10 23 24 10 23 24 3 11 3 11 12 18 12 18 14 21 14 21 14 22 14 22 4 23 24 4 23 24 4 23 24 12 25 12 25 11 25 11 177.016 56.6834 -63.3978 177.6754 -62.0654 57.7946 177.8529 -2.35 1.0089 -179.1939 -79.7379 40.898 159.739 96.4906 -142.8735 -24.0324 -1.038 179.112 -177.8941 2.2559 0.1119 -179.7808 0.5705 -179.586 -78.5489 163.0447 43.6001 147.0119 28.6055 -90.8391 -0.7187 179.186 179.4588 -0.6365 -179.0271 2.0423 0.7408 -178.1899 -179.9881 -0.1029 0.1281 -179.9867 -0.3726 -179.8722 178.5711 -0.9285 177.698 -63.5425 52.0127 57.68 176.4395 -68.0052 -61.5227 57.2368 172.7921 0.2274 179.9224 -179.6559 0.039 -0.1044 -179.8008 179.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:14,12,11,9,13,10,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,12.2/rA:27ONN2NC3CC3C3C3CC3C3CC3HHHHHHHHHHHHH/rB:;;;s2;s1s2;s3s5;s2s3;s5;s1;s7;s9;s4s10;s11s12;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310744 0.000000 4.246703 2.222624 0.000000 3.678745 5.975110 7.873559 0.000000 3.206342 1.371367 2.279001 6.767751 0.000000 1.421009 1.444252 3.607339 4.794420 2.516086 0.000000 4.241265 2.183515 1.375992 7.871849 1.392207 3.597166 0.000000 3.191544 1.367075 1.314267 6.773866 2.212347 2.500430 2.135275 0.000000 3.714711 2.530289 3.608791 6.883142 1.395238 3.174729 2.453366 3.589873 0.000000 1.421104 3.595870 5.616612 2.447746 4.486535 2.348558 5.614193 4.482695 4.776039 0.000000 5.450101 3.517828 2.520563 8.982992 2.412342 4.870316 1.405083 3.516770 2.844143 6.804302 0.000000 5.033980 3.716362 4.150639 8.122705 2.379006 4.547509 2.790800 4.521643 1.398732 6.118514 2.434828 0.000000 2.391450 4.697544 6.502775 1.455341 5.468178 3.678434 6.502873 5.463129 5.690147 1.520214 7.610392 6.918113 0.000000 5.759432 4.094044 3.737445 9.075470 2.751798 5.234310 2.411014 4.495541 2.436147 6.999484 1.400447 1.396818 7.773352 0.000000 2.086410 2.077517 4.260319 4.969130 2.681942 1.094764 3.957212 3.320390 2.884159 2.625019 5.066586 4.264653 4.024131 5.169622 0.000000 2.079255 2.069296 3.897368 4.995169 3.328646 1.095714 4.198268 2.643460 4.137312 2.644801 5.545011 5.479994 4.031869 6.061956 1.791250 0.000000 3.381355 2.151318 2.132826 6.682285 3.243861 2.801024 3.188940 1.081561 4.587728 4.500552 4.541201 5.587321 5.448729 5.570820 3.756688 2.547755 0.000000 3.464656 2.897653 4.453765 6.240383 2.175912 3.025370 3.438697 4.166454 1.083995 4.257567 3.928134 2.166744 5.186975 3.420730 2.444874 4.025314 5.048626 0.000000 2.062392 3.904994 6.073694 2.705002 4.591460 2.595821 5.865443 5.002622 4.591893 1.096990 6.959497 5.916199 2.161281 6.960697 2.390321 3.013286 5.166645 3.863855 0.000000 2.064327 3.920687 5.857912 2.714866 5.019143 2.597521 6.060990 4.609529 5.482372 1.096823 7.346903 6.864160 2.161106 7.673987 2.974393 2.414327 4.393911 5.021490 1.783051 0.000000 6.333704 4.356744 2.852218 9.888242 3.404595 5.767589 2.173868 4.063885 3.929444 7.721169 1.085352 3.417441 8.486587 2.163293 6.050961 6.349187 4.983280 5.013424 7.950371 8.214882 0.000000 5.704779 4.649498 5.236893 8.483992 3.370794 5.293681 3.877942 5.558611 2.151335 6.642582 3.412681 1.087223 7.377254 2.150603 4.848430 6.261506 6.610574 2.490158 6.294834 7.453944 4.305315 0.000000 2.641218 4.813406 6.348889 2.097312 5.686103 3.971576 6.538547 5.321894 6.122031 2.154719 7.686873 7.323118 1.095796 8.016534 4.564213 4.201418 5.165400 5.788389 3.067045 2.499433 8.468122 7.889796 0.000000 2.628688 4.787997 6.528456 2.100485 5.303261 3.963609 6.343041 5.646269 5.338643 2.156517 7.304659 6.442269 1.096080 7.329912 4.209522 4.563145 5.814675 4.825040 2.512358 3.067946 8.196172 6.809602 1.755588 0.000000 6.809151 5.178725 4.654022 10.045267 3.838721 6.314935 3.397715 5.520112 3.413732 8.032694 2.153734 2.151844 8.752468 1.086969 6.211109 7.145372 6.584867 4.309833 7.960578 8.737342 2.484558 2.467026 9.001332 8.243508 0.000000 3.949888 6.162787 8.194212 1.019217 6.840918 4.921028 8.049657 7.115982 6.770764 2.658196 9.101029 7.986485 2.039365 9.053666 4.868045 5.199565 7.129115 6.000717 2.481330 3.035240 10.064566 8.236116 2.944838 2.399043 9.997101 0.000000 4.418122 6.727451 8.521093 1.019088 7.458891 5.644352 8.512335 7.478618 7.546284 3.333120 9.571752 8.716813 2.035308 9.645428 5.861668 5.896754 7.389537 6.927437 3.625073 3.657506 10.450814 9.044208 2.394428 2.358078 10.578440 1.630771 0.000000 1.5456275 0.3189150 0.2810763 -9.95530 -9.95193 -9.93548 -9.92420 -9.91730 -9.90741 -9.90087 -9.89734 -9.89560 -0.99164 -0.95740 -0.83303 -0.82364 -0.77591 -0.70413 -0.67855 -0.67178 -0.63525 -0.58167 -0.56225 -0.55143 -0.53227 -0.48738 -0.48395 -0.47023 -0.45453 -0.43742 -0.43572 -0.41002 -0.40352 -0.39800 -0.38600 -0.38142 -0.37579 -0.35323 -0.33078 -0.32129 -0.31304 -0.30612 -0.29157 -0.27208 -0.22901 -0.21197 -0.21081 -0.20042 -0.18867 -0.04942 -0.01270 0.01218 0.04080 0.06349 0.07805 0.09477 0.10522 0.11238 0.11804 0.12396 0.12890 0.13713 0.13988 0.14500 0.15871 0.16149 0.16383 0.17253 0.17960 0.18696 0.20291 0.22306 0.22778 0.23317 0.23729 0.25096 0.25971 0.26625 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85939 0.94378 0.89175 0.99981 1.33578 1.11374 0.16576 0.43076 0.35284 1.15911 0.83100 0.83219 0.65869 1.00873 1.00428 1.12216 0.09905 0.07158 0.36147 1.15971 0.83033 0.88481 0.73951 0.98835 1.04187 0.91611 0.04909 0.16140 0.27555 1.15939 0.83104 0.84484 0.78525 0.96112 1.10193 1.00190 0.21756 0.38835 0.24292 1.17423 0.81390 0.76568 0.26251 0.85460 0.93323 0.86030 -0.05736 -0.07805 0.16742 1.17433 0.81421 0.75447 0.61392 0.77602 0.99458 0.83814 0.05606 0.18488 0.08595 1.17425 0.81389 0.76508 0.34919 0.93883 0.86004 0.84777 0.01118 0.05038 0.20068 1.17433 0.81415 0.78048 0.41916 0.90009 0.88404 0.82455 0.13961 0.12052 0.19909 1.17429 0.81413 0.74844 0.50393 0.92594 0.90343 0.82138 0.13822 0.07097 0.24626 1.17434 0.81418 0.75029 0.57639 0.75141 0.95596 0.91520 0.00891 0.16711 0.11473 1.17437 0.81407 0.75463 0.53089 0.91417 0.92342 0.78648 0.15499 0.03450 0.22325 1.17437 0.81413 0.75463 0.51654 0.89540 0.93799 0.79124 -0.00649 0.14324 0.20632 1.17426 0.81426 0.73404 0.60937 0.81004 0.95008 0.89951 0.05418 0.24048 0.14240 1.17437 0.81416 0.75392 0.50862 0.91753 0.91462 0.79713 0.12150 0.01217 0.21517 0.52092 0.26904 0.52072 0.26508 0.51595 0.22212 0.51998 0.24747 0.52291 0.30147 0.51923 0.26724 0.51730 0.23219 0.51987 0.25266 0.51810 0.24675 0.52113 0.27468 0.51965 0.24911 0.51119 0.23782 0.50986 0.21455 3.4589 3.0794 1.9642 5.0304 -81.2147 -79.1035 -81.9260 1.0080 -1.1424 -2.3441 -0.4666 1.6445 -1.1779 1.0080 -1.1424 -2.3441 -59.8616 10.6122 -1.7051 19.3262 71.0467 -41.9073 9.8850 -2.7891 9.4781 -1.3728 -4159.9007 -780.7917 -254.7443 258.6596 -156.9191 -68.5183 -5.6329 -16.1639 -2.3277 -737.3294 -672.9477 -185.1788 -38.1115 -9.2844 10.2119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:14,12,11,9,13,10,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,12.2/rA:27ONN2NC3CC3C3C3CC3C3CC3HHHHHHHHHHHHH/rB:;;;s2;s1s2;s3s5;s2s3;s5;s1;s7;s9;s4s10;s11s12;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370090 0.000000 4.388856 2.296007 0.000000 3.728679 6.081857 8.074857 0.000000 3.210278 1.409846 2.343938 6.805939 0.000000 1.464981 1.443670 3.679236 4.893610 2.552570 0.000000 4.320862 2.258999 1.419824 7.987694 1.436034 3.671256 0.000000 3.344117 1.407899 1.336560 6.988645 2.256645 2.547529 2.181931 0.000000 3.661349 2.579801 3.683268 6.829929 1.409353 3.229829 2.494520 3.650539 0.000000 1.473955 3.695337 5.806938 2.460630 4.543675 2.437014 5.745397 4.676380 4.770073 0.000000 5.513533 3.602536 2.564288 9.064171 2.467272 4.955866 1.413081 3.569602 2.899544 6.918103 0.000000 4.992439 3.776444 4.216419 8.055585 2.400660 4.612898 2.814464 4.580286 1.411324 6.118116 2.473410 0.000000 2.423103 4.789666 6.684272 1.473716 5.488857 3.757652 6.600849 5.659263 5.622266 1.536332 7.676836 6.842615 0.000000 5.770450 4.169231 3.788170 9.076340 2.790897 5.314168 2.418923 4.550119 2.476701 7.056675 1.410286 1.426270 7.764059 0.000000 2.121698 2.096966 4.346028 5.041658 2.770296 1.111877 4.067715 3.364082 3.024201 2.673891 5.202798 4.412202 4.092854 5.319131 0.000000 2.124351 2.086670 3.973717 5.097503 3.408358 1.110746 4.303741 2.681802 4.248023 2.731171 5.667618 5.601928 4.102799 6.190162 1.806819 0.000000 3.579937 2.183264 2.155329 6.967075 3.292972 2.845651 3.243194 1.089250 4.654444 4.740009 4.600970 5.653252 5.712249 5.632903 3.776345 2.556901 0.000000 3.368535 2.947014 4.540968 6.126111 2.197927 3.085762 3.494359 4.239686 1.094840 4.199477 3.994166 2.187844 5.057924 3.471474 2.612420 4.146309 5.128013 0.000000 2.131519 4.020025 6.269326 2.707918 4.672722 2.720390 6.011446 5.196166 4.619032 1.113937 7.091772 5.946011 2.190927 7.043607 2.478510 3.146208 5.391444 3.844527 0.000000 2.141469 4.045591 6.081956 2.725233 5.123152 2.700575 6.238081 4.830218 5.536216 1.110508 7.511874 6.925870 2.178259 7.788732 3.015613 2.522404 4.657715 5.031387 1.801666 0.000000 6.412795 4.438153 2.875806 9.992154 3.462298 5.849554 2.180443 4.104072 3.993710 7.851052 1.094191 3.473036 8.575279 2.193634 6.178420 6.461216 5.028733 5.088301 8.095727 8.393431 0.000000 5.644943 4.716440 5.311500 8.365773 3.400090 5.368334 3.909869 5.627683 2.168853 6.613919 3.453965 1.095725 7.257635 2.181333 5.013396 6.397526 6.687140 2.512400 6.298028 7.491811 4.365515 0.000000 2.673329 4.908723 6.549116 2.108666 5.723745 4.023690 6.659443 5.527133 6.077165 2.155869 7.782808 7.277881 1.104240 8.038475 4.609685 4.216567 5.437944 5.681710 3.088974 2.471208 8.588826 7.803205 0.000000 2.582529 4.797230 6.602253 2.183991 5.222826 3.984490 6.327780 5.744279 5.169342 2.163530 7.253408 6.257863 1.112693 7.205132 4.258563 4.581800 5.981919 4.604261 2.563354 3.085228 8.165962 6.584450 1.779583 0.000000 6.820270 5.263174 4.714184 10.029104 3.886052 6.402195 3.416111 5.585042 3.455650 8.085302 2.170914 2.180042 8.730870 1.095460 6.368164 7.283630 6.657426 4.359641 8.036983 8.850528 2.527113 2.492574 9.016016 8.104229 0.000000 4.167467 6.454029 8.544928 1.022499 7.038041 5.248573 8.307072 7.499362 6.862785 2.882890 9.304431 8.036915 2.122981 9.166647 5.190927 5.563834 7.583753 6.039943 2.728250 3.294889 10.284192 8.219473 2.990280 2.480636 10.077578 0.000000 4.492324 6.855443 8.728393 1.020915 7.607097 5.724385 8.715400 7.653013 7.686962 3.328861 9.792190 8.882917 2.123129 9.850336 5.974914 5.864872 7.558194 7.032247 3.709012 3.469078 10.678983 9.205265 2.325062 2.745537 10.791359 1.701920 0.000000 1.4439592 0.3138991 0.2738143 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5513 LenP2D= 18579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.03D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.249686016823 -627.264758088698 -0.015072071875 -627.435729740264 -0.170971651567 -627.455392008080 -0.019662267815 -627.477477256313 -0.022085248234 -627.479205484515 -0.001728228202 -627.479325104086 -0.000119619571 -627.479336211168 -0.000011107083 -627.479409935966 -0.000073724798 -627.479409925480 0.000000010486 -627.479410151472 -0.000000225992 -627.479410173977 -0.000000022505 -627.479410189759 -0.000000015782 -627.479410190061 -0.000000000301 -627.479410190105 -0.000000000044 -627.479410190114 -0.000000000009 -627.479410190 16 6.255620288031e+02 -3.164986000115e+03 1.060595555199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36085473e+00 1.21153757e+00 7.72784348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009038828 0.001834574 -0.023926505 0.037384476 0.006298465 0.023294971 -0.019536611 -0.032459027 -0.014179911 0.013351964 0.001344867 0.005263463 0.008882212 0.024102885 0.006929590 -0.018528478 -0.006481532 -0.002961289 -0.035793879 0.009351690 -0.012257819 0.008780129 -0.022833461 -0.001389688 0.002785714 0.006074153 0.002694761 0.017162840 0.001031386 -0.001114979 -0.008005594 -0.001183734 -0.003113301 0.010723053 0.013043774 0.007257288 -0.008244123 -0.001267443 -0.006900721 -0.013849413 -0.008345638 -0.007014010 0.000377076 0.007259273 0.008396539 0.004349679 -0.007341848 0.006843017 0.003127745 -0.003833183 0.000090511 0.005856076 0.004426252 0.002308273 0.002904379 0.009299708 0.008958168 0.008236245 -0.005542708 0.005462574 -0.003684714 -0.004779407 -0.002414027 -0.000205133 0.005749549 0.001050038 -0.000135267 -0.006220836 -0.001150315 -0.014090950 0.005577892 -0.005078947 -0.004867507 0.002564499 -0.001419223 0.001936317 0.005813728 0.010994460 0.010122592 -0.003483879 -0.006622917 0.037384476 0.011245757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.495875032371 -627.495906028624 -0.000030996254 -627.495905682847 0.000000345777 -627.495906349033 -0.000000666186 -627.495906377548 -0.000000028514 -627.495906381961 -0.000000004413 -627.495906382138 -0.000000000177 -627.495906382188 -0.000000000051 -627.495906382189 -0.000000000001 -627.495906382 9 6.244798304067e+02 -3.135542671989e+03 1.046756409540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775155 -14.060062 -13.989150 -13.981214 -10.000866 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85932 0.94803 0.91376 0.98941 1.31165 1.10180 0.20504 0.43116 0.36939 1.15918 0.83101 0.82859 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0.11663 0.01754 0.22204 0.51302 0.28159 0.51403 0.27681 0.51232 0.22984 0.51440 0.25092 0.51474 0.30248 0.51330 0.27799 0.51263 0.23910 0.51585 0.26250 0.51446 0.26162 0.51291 0.27278 0.51579 0.25892 0.50227 0.22745 0.50127 0.21110 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.262007 -0.181940 -0.080143 -0.596294 0.315389 -0.271190 0.001382 -0.220711 -0.327765 -0.201016 -0.307404 -0.221704 -0.408973 -0.227544 0.205398 0.209168 0.257839 0.234676 0.182773 0.208712 0.248268 0.221654 0.223918 0.214318 0.225288 0.270282 0.287626 0.00000 1.64551051e+00 9.37280902e-01 6.69861699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1825 2.3823 1.7026 5.1056 -73.2688 -78.6871 -83.2738 -2.8929 -1.7124 -1.9809 5.1411 -0.2772 -4.8639 -2.8929 -1.7124 -1.9809 18.6731 10.8775 -1.6206 21.1067 52.7879 -50.2071 7.3584 -4.8631 9.9777 2.3204 -3647.7292 -828.1403 -260.4191 104.8683 -210.4589 -103.8270 6.8308 -16.2982 14.4335 -770.0672 -711.5166 -200.5708 -14.8110 -1.9013 -12.3360 0 -627.4959064 8.059E-9 6.866E-5 3.8222732,-0.2060593,-3.6162138,-2.1508175,-1.2731299,-1.472718 C01 [X(C10H13N3O1)] 1.6455105 0.9372809 0.6698617 @ -0.000055114 -0.000021692 -0.000204012 0.000183659 0.000028444 -0.000064046 0.000121833 -0.000153665 0.000020640 0.000043256 0.000011877 0.000000129 -0.000102877 -0.000065749 0.000021699 -0.000193070 -0.000046390 0.000148496 0.000014533 0.000265054 0.000038914 -0.000151923 -0.000016746 0.000011046 0.000009872 -0.000014196 -0.000010165 0.000195860 0.000069754 0.000138563 0.000005880 -0.000033127 -0.000007916 -0.000021905 -0.000015188 -0.000014377 -0.000097381 0.000008651 -0.000056913 0.000009779 0.000015322 0.000004391 0.000016936 0.000002138 -0.000002452 0.000002361 0.000009445 -0.000011250 0.000022781 0.000005197 -0.000000640 -0.000005147 -0.000001047 -0.000010226 -0.000032234 -0.000019060 -0.000015136 -0.000007136 0.000006604 -0.000031695 0.000011362 -0.000010958 0.000002325 -0.000002124 -0.000003611 -0.000009022 0.000011423 -0.000007825 0.000024628 0.000031931 -0.000006584 0.000017471 0.000005270 0.000001694 0.000000357 -0.000009665 -0.000000827 0.000009587 -0.000008159 -0.000007514 -0.000000397 178.12649999999996 AuxInfo=1/0/N:14,12,11,9,13,10,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,12.2/rA:27ONN2NC3CC3C3C3CC3C3CC3HHHHHHHHHHHHH/rB:;;;s2;s1s2;s3s5;s2s3;s5;s1;s7;s9;s4s10;s11s12;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000036887 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:14,12,11,9,13,10,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,12.2/rA:27ONN2NC3CC3C3C3CC3C3CC3HHHHHHHHHHHHH/rB:;;;s2;s1s2;s3s5;s2s3;s5;s1;s7;s9;s4s10;s11s12;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8928.inp" -scrdir="/scratch/" chk=000036887-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036887 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000069 0.079453 0.027683 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.129027e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.8105376816 166 388 166 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:14,12,11,9,13,10,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,12.2/rA:27ONN2NC3CC3C3C3CC3C3CC3HHHHHHHHHHHHH/rB:;;;s2;s1s2;s3s5;s2s3;s5;s1;s7;s9;s4s10;s11s12;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370090 0.000000 4.388857 2.296008 0.000000 3.728679 6.081857 8.074857 0.000000 3.210278 1.409845 2.343937 6.805938 0.000000 1.464981 1.443670 3.679236 4.893610 2.552570 0.000000 4.320862 2.258999 1.419824 7.987694 1.436034 3.671255 0.000000 3.344117 1.407899 1.336561 6.988645 2.256644 2.547528 2.181931 0.000000 3.661350 2.579801 3.683268 6.829929 1.409354 3.229830 2.494520 3.650539 0.000000 1.473955 3.695338 5.806939 2.460630 4.543675 2.437014 5.745397 4.676380 4.770073 0.000000 5.513533 3.602537 2.564288 9.064171 2.467272 4.955866 1.413081 3.569602 2.899544 6.918103 0.000000 4.992440 3.776444 4.216419 8.055585 2.400660 4.612898 2.814463 4.580286 1.411324 6.118116 2.473410 0.000000 2.423103 4.789666 6.684273 1.473715 5.488857 3.757652 6.600849 5.659263 5.622267 1.536332 7.676836 6.842615 0.000000 5.770450 4.169230 3.788169 9.076339 2.790896 5.314168 2.418922 4.550119 2.476700 7.056674 1.410285 1.426270 7.764059 0.000000 2.121699 2.096967 4.346028 5.041658 2.770297 1.111878 4.067715 3.364082 3.024202 2.673891 5.202798 4.412202 4.092854 5.319131 0.000000 2.124351 2.086670 3.973717 5.097503 3.408358 1.110746 4.303741 2.681801 4.248024 2.731171 5.667618 5.601928 4.102798 6.190162 1.806820 0.000000 3.579937 2.183264 2.155329 6.967075 3.292972 2.845651 3.243195 1.089251 4.654445 4.740009 4.600970 5.653252 5.712249 5.632903 3.776346 2.556901 0.000000 3.368536 2.947013 4.540968 6.126111 2.197927 3.085762 3.494358 4.239685 1.094839 4.199477 3.994166 2.187844 5.057924 3.471473 2.612421 4.146309 5.128013 0.000000 2.131519 4.020025 6.269327 2.707918 4.672722 2.720391 6.011446 5.196166 4.619032 1.113937 7.091772 5.946011 2.190927 7.043607 2.478510 3.146208 5.391444 3.844528 0.000000 2.141468 4.045591 6.081956 2.725233 5.123152 2.700575 6.238080 4.830217 5.536216 1.110508 7.511874 6.925870 2.178259 7.788731 3.015612 2.522403 4.657715 5.031387 1.801665 0.000000 6.412796 4.438153 2.875805 9.992154 3.462298 5.849554 2.180443 4.104073 3.993710 7.851052 1.094191 3.473036 8.575279 2.193634 6.178420 6.461216 5.028734 5.088301 8.095728 8.393431 0.000000 5.644944 4.716439 5.311500 8.365772 3.400090 5.368334 3.909868 5.627682 2.168852 6.613919 3.453964 1.095725 7.257635 2.181333 5.013396 6.397527 6.687140 2.512400 6.298028 7.491810 4.365514 0.000000 2.673328 4.908723 6.549116 2.108666 5.723745 4.023690 6.659442 5.527132 6.077165 2.155870 7.782808 7.277881 1.104241 8.038475 4.609685 4.216566 5.437944 5.681710 3.088974 2.471208 8.588825 7.803205 0.000000 2.582529 4.797230 6.602253 2.183991 5.222826 3.984490 6.327779 5.744278 5.169342 2.163530 7.253408 6.257862 1.112693 7.205131 4.258563 4.581799 5.981919 4.604261 2.563354 3.085228 8.165961 6.584450 1.779583 0.000000 6.820271 5.263174 4.714184 10.029104 3.886053 6.402195 3.416112 5.585042 3.455650 8.085302 2.170913 2.180043 8.730870 1.095460 6.368164 7.283630 6.657427 4.359641 8.036983 8.850528 2.527114 2.492574 9.016017 8.104229 0.000000 4.167466 6.454029 8.544929 1.022499 7.038041 5.248573 8.307071 7.499362 6.862785 2.882890 9.304431 8.036915 2.122980 9.166647 5.190926 5.563834 7.583753 6.039943 2.728250 3.294888 10.284192 8.219474 2.990281 2.480637 10.077578 0.000000 4.492324 6.855442 8.728393 1.020916 7.607097 5.724385 8.715400 7.653012 7.686962 3.328861 9.792190 8.882917 2.123128 9.850336 5.974913 5.864872 7.558194 7.032247 3.709012 3.469078 10.678983 9.205265 2.325062 2.745537 10.791359 1.701920 0.000000 C10H13N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:14,12,11,9,13,10,8,6,7,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,12.2/rA:27ONN2NC3CC3C3C3CC3C3CC3HHHHHHHHHHHHH/rB:;;;s2;s1s2;s3s5;s2s3;s5;s1;s7;s9;s4s10;s11s12;s6;s6;s8;s9;s10;s10;s11;s12;s13;s13;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4439593 0.3138991 0.2738143 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= 6105 NPrTT= 31209 LenC2= 5513 LenP2D= 18579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.03D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.279421744108 -627.275735687603 0.003686056505 -627.448869381341 -0.173133693738 -627.469400824256 -0.020531442914 -627.493530675227 -0.024129850971 -627.495756378021 -0.002225702794 -627.495926741104 -0.000170363083 -627.495937005158 -0.000010264053 -627.495939019484 -0.000002014326 -627.495889177740 0.000049841744 -627.495889281658 -0.000000103918 -627.495889294933 -0.000000013275 -627.495889331035 -0.000000036102 -627.495889339214 -0.000000008180 -627.495889339549 -0.000000000335 -627.495889339555 -0.000000000006 -627.495889339557 -0.000000000002 -627.495889340 17 6.244799128510e+02 -3.135542870378e+03 1.046756530506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 402653184 MDV= 306479054 LenX= 306479054 LenY= 306451057 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407276. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 2.75D+02 1.09D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 9.46D+01 2.33D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 4.56D-01 9.41D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 2.45D-04 1.97D-03. 50 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 3.33D-08 2.44D-05. 6 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 2.93D-12 1.84D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 6.28D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.652 -13.638 140.350 -17.071 -7.500 80.269 280.891 -27.813 282.122 -51.294 -25.054 135.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1060.700S Thu May 4 19:44:12 2017 -18.77515 -14.06006 -13.98915 -13.98121 -10.00086 -9.96125 -9.94803 -9.94285 -9.92854 -9.92546 -9.91155 -9.90580 -9.90267 -9.90135 -0.95984 -0.92862 -0.82016 -0.80424 -0.76660 -0.69182 -0.66900 -0.66765 -0.62849 -0.57334 -0.55185 -0.54463 -0.52524 -0.47867 -0.46736 -0.46249 -0.45660 -0.43157 -0.42392 -0.40039 -0.39622 -0.38932 -0.37989 -0.37638 -0.36985 -0.35276 -0.32251 -0.31652 -0.31215 -0.30123 -0.28590 -0.26748 -0.22158 -0.21585 -0.20766 -0.20173 -0.18409 -0.05180 -0.02112 0.00396 0.04007 0.06412 0.07625 0.09154 0.09967 0.11231 0.11547 0.11693 0.11974 0.12167 0.13431 0.13674 0.14907 0.15564 0.16093 0.16733 0.17395 0.18920 0.19926 0.21621 0.22167 0.22688 0.23454 0.24309 0.25140 0.26719 0.27074 0.28081 0.29028 0.29548 0.31085 0.31415 0.32037 0.32882 0.34093 0.34360 0.34595 0.36303 0.36858 0.37158 0.37847 0.38281 0.39829 0.40888 0.41770 0.42161 0.43779 0.44168 0.44722 0.46931 0.48448 0.49713 0.50456 0.52544 0.54867 0.57826 0.59173 0.60918 0.61777 0.62605 0.62987 0.64391 0.67155 0.68130 0.69710 0.71662 0.76214 0.82804 0.84956 0.85994 0.88029 0.89127 0.91290 0.91737 0.92736 0.93422 0.93829 0.95450 0.96893 0.98453 0.98912 1.01928 1.06083 1.09342 1.10104 1.12521 1.13566 1.17377 1.19727 1.20387 1.21358 1.24158 1.27790 1.34838 1.44746 1.46959 1.48901 1.75618 22.30012 22.45925 22.48361 22.51121 22.55486 22.57886 22.60562 22.65355 22.67757 22.77593 31.44350 31.49962 31.55825 41.52432 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.262049 -0.181905 -0.080112 -0.596307 0.315435 -0.271145 0.001403 -0.220710 -0.327917 -0.200955 -0.307428 -0.221714 -0.408967 -0.227525 0.205397 0.209152 0.257822 0.234712 0.182763 0.208703 0.248277 0.221655 0.223909 0.214322 0.225280 0.270280 0.287623 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 O N N N C C C C C C C C C C -0.262049 -0.181905 -0.080112 -0.038404 0.315435 0.143404 0.001403 0.037112 -0.093205 0.190511 -0.059150 -0.000058 0.029265 -0.002245 0.00000 -1.67670066e+00 -8.44078104e-01 7.14896020e-01 1.68652240e+02 -1.36382693e+01 1.40349857e+02 -1.70708713e+01 -7.50008639e+00 8.02690651e+01 -9.6550 -5.9286 -0.0006 -0.0002 0.0006 4.0334 16.3921 43.0488 50.0786 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1110 42.9682 50.0723 79.9422 133.7250 136.9365 162.0486 207.3366 221.7118 248.9271 314.3487 361.0596 420.7116 466.5632 483.4414 537.4261 560.1669 580.1150 606.2266 633.8013 750.4913 756.3232 766.7950 771.2644 803.3659 819.6821 856.9785 859.2925 918.5049 936.7793 959.2758 976.7570 1003.2791 1007.9540 1019.4830 1068.0957 1079.5413 1113.1360 1127.0945 1148.0840 1156.6767 1177.9651 1194.7289 1252.3015 1255.8914 1274.2199 1292.0931 1320.5820 1328.4339 1357.1543 1374.5843 1400.7552 1411.2044 1448.5391 1456.6474 1469.7271 1473.3320 1481.5305 1487.3835 1591.6225 1628.8001 1644.4875 2923.0415 2936.0782 2937.8634 2986.8594 2993.3214 3061.1941 3130.3121 3144.1283 3158.8758 3172.5745 3220.0513 3494.9383 3623.5206 4.4532 2.5288 3.1323 3.2272 2.5201 4.2009 1.2332 3.6983 4.2496 2.8126 5.2269 3.8080 2.8199 4.1401 4.8126 5.5986 1.3533 3.9855 4.5659 4.2772 1.6393 2.9237 3.8602 4.7175 1.1030 1.4136 1.5681 6.0138 7.4477 1.3963 1.4316 1.3065 2.0233 2.3339 3.8460 3.7177 3.2067 2.5472 1.7935 1.2644 1.2778 1.5411 1.6135 1.3534 1.6701 1.6362 1.1042 1.2387 1.9709 5.5874 1.3493 2.6067 1.5345 3.1822 3.8616 1.6271 1.6126 1.1861 1.0876 7.0676 7.7613 1.0941 1.0585 1.0704 1.0561 1.1061 1.1011 1.0948 1.0853 1.0902 1.0961 1.0991 1.0981 1.0455 1.0988 0.0007 0.0028 0.0046 0.0122 0.0266 0.0464 0.0191 0.0937 0.1231 0.1027 0.3043 0.2925 0.2941 0.5310 0.6627 0.9527 0.2502 0.7902 0.9887 1.0123 0.5440 0.9854 1.3373 1.6534 0.4194 0.5596 0.6785 2.6163 3.7020 0.7220 0.7762 0.7344 1.1999 1.3970 2.3552 2.4989 2.2018 1.8595 1.3424 0.9819 1.0073 1.2599 1.3569 1.2505 1.5520 1.5652 1.0862 1.2728 2.0492 6.0634 1.5022 3.0135 1.8005 3.9340 4.8275 2.0709 2.0625 1.5339 1.4177 10.5488 12.1317 1.7433 5.3285 5.4365 5.3705 5.8139 5.8125 6.0447 6.2658 6.3498 6.4443 6.5178 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