Gaussian 09 GINC-KIMIK2034 CBGUSER 000154820 EM64L-G09RevD.01 1-Sep-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:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.2,13.2/rA:27ON2N2N1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s5;s2s5;s1s5;s6;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32105.inp" -scrdir="/scratch/" chk=000154820.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 000154820 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 1 1 2 2 3 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 26 3 7 4 6 7 8 15 9 16 17 18 19 20 21 10 11 12 22 13 23 14 24 14 25 27 1.4221 0.9724 1.2438 1.465 1.1406 1.5444 1.5402 1.5376 1.0993 1.5098 1.0987 1.0983 1.0977 1.097 1.0933 1.0945 1.3859 1.3857 1.3948 1.0862 1.395 1.0861 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 6 6 6 7 7 8 5 5 5 9 9 16 2 2 2 5 5 18 1 1 1 5 5 20 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 7 8 15 8 15 15 9 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 27 27 107.5238 115.7701 110.6695 111.7535 109.0063 111.9848 105.6074 107.5417 113.8542 109.7807 110.48 107.7281 109.575 105.0139 110.7989 109.5344 110.0535 109.2574 110.2043 106.9067 110.0128 107.3842 108.0837 111.6705 111.5462 107.98 119.3494 119.3498 121.3008 119.3542 121.2994 119.3451 119.3515 121.2079 119.4404 119.9942 120.0101 119.9956 119.9929 120.0116 119.9955 120.0064 119.9978 119.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 2 2 3 3 4 4 19 19 -1 -2 180.3959 estimate D2E/DX2|estimate D2E/DX2 179.7752 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 26 26 26 3 3 3 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 16 16 17 17 6 6 11 11 6 6 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 25 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 5 20 21 5 18 19 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 21 10 11 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 27 13 27 12 27 12 27 59.5029 -62.2219 -178.4853 -178.6706 60.7243 -56.5339 -155.8923 -35.0387 80.3143 78.5635 -160.5829 -45.23 -40.1654 80.6882 -163.9589 -60.601 60.1683 177.3504 64.8129 -174.4177 -57.2357 -178.4271 -57.6577 59.5243 -178.7649 -59.6287 61.3023 56.4194 175.5555 -63.5134 -59.1692 59.9669 -179.102 -90.0191 90.0046 147.9866 -31.9897 34.2627 -145.7136 -179.9728 -0.3894 0.003 179.5865 179.9849 -0.186 0.0091 179.8382 -0.0079 179.8978 -179.5996 0.3061 -0.0163 179.9605 -179.8484 0.1284 0.0007 179.9949 -179.905 0.0892 0.0115 -179.9827 -179.9653 0.0405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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= 5586 LenP2D= 19000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.01D-03 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 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00228 0.00336 0.00443 0.00520 0.01115 0.01613 0.02155 0.02157 0.02161 0.02166 0.02183 0.02216 0.02236 0.02257 0.03367 0.04046 0.04610 0.04794 0.05045 0.05171 0.05304 0.05507 0.05717 0.05864 0.09297 0.11039 0.11675 0.12073 0.13000 0.13710 0.14085 0.15506 0.15865 0.15996 0.16001 0.16016 0.16028 0.17100 0.18363 0.21517 0.21984 0.22006 0.22158 0.22724 0.23427 0.24933 0.25090 0.28778 0.28921 0.29260 0.31182 0.33823 0.33876 0.33928 0.34005 0.34181 0.34369 0.34702 0.35135 0.35264 0.35269 0.35272 0.35391 0.36074 0.41169 0.42335 0.42988 0.46466 0.46506 0.47843 0.49072 0.52652 0.86577 1.20691 RFO step: Lambda=-3.54033700D-08. 1 2 3 0.00131322 0.00000131 0.00000000 0.00000062 0.00000007 0.00000007 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 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 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 2.78802 1.87150 2.38657 2.84803 2.24780 2.94566 2.91120 2.91919 2.09990 2.87838 2.09433 2.08854 2.09601 2.09310 2.09270 2.08409 2.68044 2.68420 2.67256 2.07323 2.66902 2.07506 2.67131 2.07103 2.67383 2.07130 2.07057 1.89947 2.07642 1.95119 1.95144 1.88519 1.92541 1.85822 1.88843 1.97956 1.88094 1.89504 1.91337 1.93212 1.85820 1.88460 1.91117 1.92340 1.92914 1.90687 1.90861 1.94975 1.93803 1.82548 1.92631 1.91792 1.90348 2.11746 2.10162 2.06408 2.11146 2.08235 2.08935 2.11214 2.08463 2.08633 2.09697 2.09165 2.09457 2.09644 2.09304 2.09368 2.08527 2.09921 2.09869 3.29171 3.05573 1.28973 -0.86895 -2.91968 -2.97858 1.20315 -0.89700 -2.94355 -0.82210 1.18406 1.17107 -2.99067 -0.98451 -0.90478 1.21666 -3.06036 -0.97089 1.11927 -3.06292 1.21217 -2.98085 -0.87986 -3.02589 -0.93573 1.16526 -3.02751 -0.86223 1.23769 1.07276 -3.04515 -0.94522 -0.95357 1.21171 -2.97155 -1.87295 1.26245 2.30704 -0.84074 0.26219 -2.88560 3.13085 -0.01702 -0.00468 3.13063 -3.13053 0.02498 0.00506 -3.12262 0.00049 3.13907 -3.13480 0.00378 -0.00123 -3.13503 3.12643 -0.00737 0.00344 3.13868 -3.13514 0.00010 -0.00307 -3.13831 3.13073 -0.00452 -0.00002 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00001 0.00002 -0.00010 0.00008 -0.00002 -0.00004 0.00005 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00009 0.00003 -0.00007 -0.00012 0.00006 0.00002 0.00009 -0.00003 0.00003 0.00001 -0.00005 0.00008 -0.00004 0.00001 0.00004 0.00003 0.00001 -0.00005 -0.00004 0.00015 0.00007 -0.00010 -0.00005 -0.00013 0.00005 0.00006 -0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00025 -0.00011 -0.00138 -0.00147 -0.00151 0.00000 -0.00004 -0.00003 0.00029 0.00023 0.00020 0.00025 0.00019 0.00016 0.00026 0.00020 0.00017 0.00018 0.00024 0.00016 0.00015 0.00021 0.00014 0.00030 0.00035 0.00028 0.00026 0.00041 0.00036 0.00023 0.00038 0.00033 0.00012 0.00028 0.00023 0.00186 0.00167 0.00188 0.00169 0.00191 0.00172 -0.00017 -0.00025 0.00002 -0.00006 0.00014 0.00008 -0.00005 -0.00010 0.00002 0.00006 0.00010 0.00014 0.00004 0.00006 0.00010 0.00012 -0.00003 0.00002 -0.00007 -0.00002 0.00000 -0.00005 -0.00003 -0.00007 -0.00013 -0.00001 -0.00006 -0.00008 -0.00002 0.00004 0.00005 0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00019 0.00009 0.00005 0.00000 0.00001 -0.00006 0.00000 0.00000 -0.00009 -0.00001 -0.00001 0.00009 0.00003 0.00000 0.00014 -0.00011 0.00008 -0.00004 0.00001 -0.00007 0.00005 -0.00006 0.00025 -0.00010 -0.00007 -0.00006 0.00004 -0.00006 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00015 0.00037 -0.00096 -0.00082 -0.00087 0.00228 0.00232 0.00242 -0.00006 -0.00001 -0.00003 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00001 0.00004 -0.00004 -0.00014 0.00003 -0.00005 -0.00015 0.00000 -0.00007 -0.00017 0.00044 0.00032 0.00014 0.00041 0.00030 0.00012 0.00044 0.00033 0.00015 -0.00019 -0.00015 -0.00018 -0.00013 -0.00025 -0.00021 -0.00001 0.00005 -0.00006 0.00000 0.00003 0.00006 0.00008 0.00010 0.00000 -0.00004 -0.00006 -0.00010 -0.00004 -0.00001 -0.00006 -0.00004 0.00004 -0.00005 0.00008 -0.00001 -0.00002 0.00007 -0.00005 0.00004 -0.00032 0.00000 -0.00004 -0.00018 0.00006 0.00002 0.00001 0.00008 0.00003 -0.00007 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00020 0.00018 0.00008 -0.00007 -0.00011 -0.00001 0.00002 0.00009 -0.00012 0.00001 -0.00001 0.00004 0.00011 -0.00004 0.00014 -0.00007 0.00011 -0.00003 -0.00004 -0.00011 0.00020 0.00000 0.00015 -0.00015 -0.00020 0.00000 0.00010 -0.00008 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00010 0.00027 -0.00234 -0.00229 -0.00238 0.00229 0.00228 0.00239 0.00023 0.00022 0.00018 0.00023 0.00022 0.00018 0.00024 0.00023 0.00018 0.00022 0.00020 0.00002 0.00018 0.00017 -0.00001 0.00030 0.00028 0.00010 0.00069 0.00073 0.00050 0.00064 0.00068 0.00045 0.00057 0.00061 0.00038 0.00167 0.00153 0.00170 0.00156 0.00166 0.00152 -0.00018 -0.00020 -0.00004 -0.00006 0.00017 0.00014 0.00003 0.00000 0.00002 0.00002 0.00004 0.00004 0.00001 0.00006 0.00003 0.00008 0.00001 -0.00003 0.00002 -0.00003 -0.00003 0.00002 -0.00008 -0.00003 2.78770 1.87150 2.38653 2.84785 2.24786 2.94568 2.91121 2.91927 2.09993 2.87831 2.09434 2.08853 2.09599 2.09314 2.09268 2.08411 2.68046 2.68419 2.67255 2.07324 2.66902 2.07506 2.67132 2.07103 2.67382 2.07130 2.07056 1.89967 2.07660 1.95127 1.95137 1.88508 1.92540 1.85824 1.88852 1.97944 1.88095 1.89503 1.91342 1.93223 1.85816 1.88474 1.91110 1.92351 1.92911 1.90683 1.90850 1.94995 1.93804 1.82563 1.92616 1.91772 1.90347 2.11756 2.10154 2.06407 2.11146 2.08234 2.08937 2.11216 2.08459 2.08635 2.09698 2.09164 2.09457 2.09643 2.09302 2.09371 2.08526 2.09922 2.09869 3.29181 3.05599 1.28739 -0.87124 -2.92205 -2.97629 1.20543 -0.89461 -2.94332 -0.82188 1.18423 1.17130 -2.99045 -0.98433 -0.90455 1.21689 -3.06018 -0.97067 1.11947 -3.06290 1.21235 -2.98069 -0.87987 -3.02559 -0.93545 1.16537 -3.02682 -0.86150 1.23820 1.07340 -3.04447 -0.94477 -0.95300 1.21232 -2.97117 -1.87128 1.26398 2.30875 -0.83918 0.26385 -2.88408 3.13066 -0.01723 -0.00472 3.13057 -3.13036 0.02512 0.00509 -3.12262 0.00051 3.13909 -3.13476 0.00382 -0.00123 -3.13498 3.12646 -0.00728 0.00345 3.13865 -3.13513 0.00007 -0.00309 -3.13829 3.13065 -0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.004714 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.407020e-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 1 1 2 2 3 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 26 3 7 4 6 7 8 15 9 16 17 18 19 20 21 10 11 12 22 13 23 14 24 14 25 27 1.4754 0.9904 1.2629 1.5071 1.1895 1.5588 1.5405 1.5448 1.1112 1.5232 1.1083 1.1052 1.1092 1.1076 1.1074 1.1029 1.4184 1.4204 1.4143 1.0971 1.4124 1.0981 1.4136 1.0959 1.4149 1.0961 1.0957 -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 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 8 3 6 6 6 7 7 8 5 5 5 9 9 16 2 2 2 5 5 18 1 1 1 5 5 20 6 6 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 26 7 7 8 15 8 15 15 9 16 17 16 17 17 5 18 19 18 19 19 5 20 21 20 21 21 10 11 11 12 22 22 13 23 23 14 24 24 14 25 25 13 27 27 108.8318 118.9699 111.7948 111.8094 108.0137 110.3178 106.4683 108.1989 113.4206 107.7699 108.5775 109.6283 110.7023 106.4669 107.9796 109.5022 110.2027 110.5314 109.2554 109.3555 111.7124 111.0411 104.592 110.3696 109.8885 109.0612 121.3218 120.414 118.2633 120.9778 119.31 119.7112 121.0166 119.4405 119.5381 120.1473 119.8426 120.0098 120.117 119.9225 119.959 119.477 120.2761 120.2459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 2 3 4 19 -1 188.6011 -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 26 26 26 3 3 3 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 5 5 16 16 17 17 6 6 11 11 6 6 10 10 9 9 22 22 9 9 23 23 10 10 24 24 11 11 25 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 5 20 21 5 18 19 9 16 17 9 16 17 9 16 17 2 18 19 2 18 19 2 18 19 1 20 21 1 20 21 1 20 21 10 11 10 11 10 11 12 22 12 22 13 23 13 23 14 24 14 24 14 25 14 25 13 27 13 27 12 27 12 73.8963 -49.7871 -167.2851 -170.6601 68.9354 -51.3944 -168.6529 -47.1031 67.8415 67.0975 -171.3526 -56.4081 -51.8403 69.7096 -175.3459 -55.6279 64.1294 -175.4924 69.4524 -170.7903 -50.4122 -173.3707 -53.6134 66.7648 -173.4636 -49.4021 70.9146 61.4645 -174.474 -54.1573 -54.6355 69.4259 -170.2574 -107.3121 72.3332 132.1839 -48.1709 15.0222 -165.3325 179.3843 -0.9754 -0.2683 179.372 -179.3661 1.4312 0.2898 -178.9129 0.0279 179.8555 -179.6109 0.2167 -0.0707 -179.6241 179.1312 -0.4222 0.1969 179.8331 -179.6305 0.0057 -0.1757 -179.812 179.3776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.2,13.2/rA:27ON2N2N1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s5;s2s5;s1s5;s6;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.542839 0.000000 4.424113 1.243836 0.000000 5.362188 2.384441 1.140622 0.000000 2.425596 2.474035 3.615064 4.709572 0.000000 3.797226 2.968113 4.125608 5.222747 1.544434 0.000000 2.911875 1.464978 2.297331 3.300294 1.540214 2.537091 0.000000 1.422139 3.032360 4.167890 5.253362 1.537632 2.551438 2.551421 0.000000 4.492152 4.460807 5.628359 6.724032 2.559449 1.509800 3.859905 3.254107 0.000000 4.738572 5.228762 6.453226 7.581553 3.372287 2.500274 4.803701 3.462746 1.385901 0.000000 5.383572 5.322380 6.387008 7.414557 3.372037 2.500127 4.497737 4.330347 1.385724 2.415874 0.000000 5.807413 6.597854 7.818744 8.944085 4.600960 3.782048 6.069717 4.659180 2.400302 1.394816 2.789757 0.000000 6.344637 6.672380 7.764273 8.803070 4.600780 3.782028 5.830593 5.335672 2.400235 2.789681 1.394954 2.416032 0.000000 6.528811 7.219490 8.393542 9.486965 5.105437 4.281282 6.503898 5.472346 2.771481 2.415822 2.415986 1.394816 1.394887 0.000000 2.645314 3.383317 4.399699 5.419349 1.099276 2.167836 2.119366 2.142806 2.666221 3.572153 3.085320 4.575497 4.206356 4.837461 0.000000 4.579982 2.998239 3.956091 4.948773 2.177387 1.098725 2.599440 3.474835 2.120599 3.326756 2.603518 4.478023 3.970437 4.732917 2.640783 0.000000 4.046873 2.847571 4.001543 5.095907 2.185965 1.098280 2.957858 2.696543 2.144023 2.646196 3.336649 4.010049 4.495845 4.762867 3.069728 1.743164 0.000000 3.882007 2.103931 2.611845 3.430787 2.166203 2.768016 1.097702 3.491105 3.998690 5.157690 4.331714 6.343762 5.692575 6.568427 2.419118 2.402027 3.368193 0.000000 2.564550 2.109908 2.591729 3.398095 2.177788 3.491782 1.097004 2.779862 4.681638 5.546178 5.265017 6.759745 6.531027 7.186118 2.445548 3.644959 3.930188 1.763167 0.000000 2.036377 4.040583 5.217140 6.319443 2.191145 2.816924 3.507929 1.093285 2.988674 2.833380 4.077625 3.859779 4.847351 4.757268 2.495984 3.867981 2.984317 4.329815 3.770783 0.000000 2.046144 2.761055 3.859545 4.927103 2.190512 2.828708 2.847881 1.094494 3.717782 3.776934 4.950586 5.058665 5.986150 6.031057 3.070149 3.715765 2.533887 3.859499 3.177452 1.769726 0.000000 4.455074 4.998884 6.225262 7.353982 3.444158 2.718012 4.812949 3.141483 2.159745 1.086156 3.404466 2.147124 3.875772 3.395666 3.891961 3.677027 2.473886 5.356265 5.522020 2.504862 3.187093 0.000000 5.605066 5.169544 6.099940 7.041656 3.438415 2.716233 4.248425 4.677464 2.158616 3.403877 1.086136 3.875853 2.148253 3.396470 3.052922 2.423337 3.672672 3.831232 5.001167 4.643557 5.327851 4.308461 0.000000 6.308261 7.325512 8.559394 9.692774 5.403547 4.652875 6.893743 5.203450 3.386258 2.154188 3.875864 1.086108 3.400229 2.154034 5.440264 5.424840 4.713263 7.267690 7.543872 4.294412 5.497867 2.470340 4.961958 0.000000 7.168737 7.444446 8.470632 9.460298 5.402702 4.652829 6.515868 6.252406 3.386144 3.875745 2.154291 3.400176 1.086064 2.154061 4.880769 4.669483 5.437498 6.234961 7.175874 5.807435 6.959850 4.961831 2.472038 4.297043 0.000000 0.972382 4.113794 4.980741 5.898769 2.571027 3.994458 3.166004 1.949556 4.484168 4.813110 5.165368 5.740454 6.038775 6.293043 2.364519 4.726679 4.470054 3.957605 2.731074 2.283559 2.844776 4.723837 5.338613 6.294252 6.771319 0.000000 7.457336 8.302867 9.478140 10.570895 6.156510 5.367339 7.564950 6.459285 3.857538 3.400024 3.400183 2.154015 2.154058 1.086057 5.828853 5.797035 5.827732 7.614130 8.214487 5.673648 7.028591 4.290785 4.291848 2.480790 2.480806 7.171643 0.000000 1.4610887 0.3009266 0.2734905 -9.94039 -9.92017 -9.91176 -9.90606 -9.90541 -9.90400 -9.90351 -9.90232 -9.90039 -1.07338 -0.95065 -0.92553 -0.79544 -0.75437 -0.70209 -0.68510 -0.65327 -0.61843 -0.56387 -0.55437 -0.53167 -0.49307 -0.47733 -0.47365 -0.46329 -0.44681 -0.43021 -0.41680 -0.41138 -0.40082 -0.38284 -0.38151 -0.37780 -0.35910 -0.35329 -0.33191 -0.32920 -0.31909 -0.30415 -0.29332 -0.27427 -0.25853 -0.23370 -0.22972 -0.21758 -0.21691 -0.06589 -0.04039 -0.03518 -0.02637 0.03712 0.07069 0.08641 0.09136 0.09369 0.10930 0.11977 0.12901 0.13195 0.13690 0.14238 0.14950 0.15793 0.16165 0.17028 0.18035 0.18776 0.19714 0.20991 0.21830 0.22549 0.23211 0.24815 0.26921 0.27748 0.28677 0.29174 0.30580 0.31498 0.31726 0.32277 0.33214 0.34594 0.34935 0.35529 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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 -18.76061 -14.15996 -14.07251 -14.04807 -9.94878 -9.94039 -9.92017 -9.91176 -9.90606 -9.90541 -9.90400 -9.90351 -9.90232 -9.90039 -1.07338 -0.95065 -0.92553 -0.79544 -0.75437 -0.70209 -0.68510 -0.65327 -0.61843 -0.56387 -0.55437 -0.53167 -0.49307 -0.47733 -0.47365 -0.46329 -0.44681 -0.43021 -0.41680 -0.41138 -0.40082 -0.38284 -0.38151 -0.37780 -0.35910 -0.35329 -0.33191 -0.32920 -0.31909 -0.30415 -0.29332 -0.27427 -0.25853 -0.23370 -0.22972 -0.21758 -0.21691 -0.06589 -0.04039 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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 1.13228 0.85954 0.94415 0.89252 1.20878 1.23909 1.02016 0.43625 0.45875 0.22443 1.15966 0.83045 0.87443 0.76535 0.83609 1.06043 1.03050 -0.03090 0.27499 0.23944 1.15942 0.83071 0.89752 0.44829 1.03153 1.02501 0.99868 0.06975 0.27370 0.30517 1.16038 0.82964 0.95014 0.77412 0.94970 0.96600 0.79437 0.18448 0.24048 0.18511 1.17434 0.81404 0.73076 0.55608 0.86012 0.87020 0.89311 0.03742 0.02749 0.17246 1.17421 0.81411 0.72000 0.70946 0.87354 0.90277 0.92115 0.07374 0.18307 0.22479 1.17431 0.81415 0.73879 0.65085 0.88867 0.95633 0.80236 0.09841 0.21950 0.08665 1.17434 0.81420 0.74325 0.61340 0.90963 0.82617 0.88107 0.18625 0.09332 0.13996 1.17435 0.81388 0.75793 0.35538 0.91235 0.83831 0.85975 -0.16496 0.00511 -0.06301 1.17434 0.81400 0.75267 0.52467 0.92988 0.84406 0.86927 0.08804 0.21418 0.21812 1.17434 0.81400 0.75160 0.53061 0.92902 0.84843 0.86542 0.10000 0.22218 0.20097 1.17438 0.81409 0.75611 0.50924 0.92836 0.83743 0.85854 0.03130 0.19082 0.14520 1.17438 0.81410 0.75649 0.50460 0.92684 0.83514 0.86173 0.02192 0.16692 0.17287 1.17437 0.81414 0.75498 0.51630 0.94216 0.83295 0.85264 0.15023 0.12107 0.08713 0.51993 0.24734 0.51715 0.27402 0.51410 0.24568 0.51859 0.24882 0.51528 0.23137 0.52464 0.24897 0.51776 0.24188 0.52113 0.22948 0.52116 0.23643 0.52095 0.24650 0.52098 0.24828 0.50028 0.16733 0.52036 0.24517 -3.4223 0.3576 2.1448 4.0547 -97.8895 -87.4157 -76.7086 2.0899 2.9158 2.7431 -10.5516 -0.0778 10.6293 2.0899 2.9158 2.7431 -141.0204 24.9935 1.1972 -19.0362 -17.6564 10.3796 7.2992 -7.2525 7.0192 -10.4383 -4591.7489 -796.0128 -322.0992 -131.0757 -4.3065 59.3614 -16.4386 -5.4762 -17.5826 -896.2863 -719.8569 -140.0021 53.7935 -9.4014 -4.1242 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:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.2,13.2/rA:27ON2N2N1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s5;s2s5;s1s5;s6;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.715802 0.000000 4.537310 1.262917 0.000000 5.513910 2.444243 1.189486 0.000000 2.499856 2.465362 3.646040 4.826758 0.000000 3.878400 2.913198 4.141107 5.301329 1.558778 0.000000 2.994530 1.507113 2.389588 3.508955 1.540540 2.566363 0.000000 1.475356 3.026265 4.117401 5.226235 1.544771 2.570080 2.532238 0.000000 4.444995 4.389148 5.636072 6.800721 2.576297 1.523174 3.925138 3.153974 0.000000 4.984128 5.125450 6.358286 7.484168 3.583394 2.564812 4.946804 3.635273 1.418429 0.000000 5.037640 5.368142 6.582828 7.752442 3.266961 2.555036 4.581206 4.012771 1.420417 2.436720 0.000000 5.944970 6.518249 7.759568 8.892655 4.787853 3.866714 6.231787 4.741663 2.465176 1.414258 2.819229 0.000000 5.988785 6.709794 7.943550 9.118606 4.553914 3.859111 5.943483 5.036473 2.465752 2.820138 1.412386 2.443094 0.000000 6.395305 7.207270 8.464208 9.631043 5.188953 4.377383 6.658235 5.348421 2.854283 2.450809 2.449970 1.413595 1.414930 0.000000 2.694489 3.407534 4.490276 5.637544 1.111221 2.176216 2.139780 2.166418 2.744882 3.923348 2.921960 4.913563 4.154494 5.012139 0.000000 4.663638 3.080090 4.159593 5.252938 2.170836 1.108271 2.683410 3.502740 2.163895 3.344908 2.778569 4.541243 4.139637 4.863746 2.545113 0.000000 4.172201 2.606898 3.781363 4.877975 2.179215 1.105207 2.859684 2.768767 2.175262 2.673263 3.457179 4.080252 4.632166 4.885057 3.082846 1.773176 0.000000 3.945777 2.148895 2.771117 3.757821 2.191358 2.855400 1.109159 3.496998 4.192402 5.386477 4.620256 6.628783 6.019599 6.901085 2.437059 2.524849 3.308385 0.000000 2.558253 2.156662 2.669202 3.617395 2.173827 3.518352 1.107623 2.688066 4.738091 5.713996 5.297977 6.938652 6.597853 7.324993 2.506364 3.733048 3.824377 1.808702 0.000000 2.139214 3.965941 5.117868 6.238508 2.191706 2.741098 3.496794 1.107410 2.752750 2.937037 3.580999 3.854177 4.365211 4.483788 2.570589 3.790885 2.983873 4.352139 3.742231 0.000000 2.052512 2.636026 3.619438 4.647639 2.182141 2.904098 2.726609 1.102853 3.683924 3.936083 4.776591 5.142754 5.811719 5.970371 3.080126 3.828541 2.666573 3.787196 2.920957 1.800096 0.000000 4.994357 4.830251 5.997818 7.059001 3.757792 2.768897 4.961200 3.584876 2.176966 1.097107 3.432328 2.177566 3.917215 3.442342 4.361683 3.632016 2.428283 5.528550 5.727342 2.986948 3.569461 0.000000 5.096029 5.281707 6.417261 7.559347 3.207924 2.754653 4.294171 4.247987 2.180967 3.433748 1.098073 3.917200 2.174810 3.441552 2.616294 2.647808 3.803667 4.114046 4.968782 4.055723 5.083171 4.342339 0.000000 6.595364 7.213114 8.425179 9.521190 5.652512 4.741555 7.072593 5.407015 3.453864 2.178024 3.915150 1.095944 3.438119 2.179225 5.872759 5.467000 4.766209 7.547805 7.759119 4.463962 5.667189 2.503382 5.013106 0.000000 6.668749 7.520602 8.726381 9.895547 5.299586 4.731497 6.618387 5.864708 3.455284 3.916189 2.177316 3.437685 1.096087 2.179999 4.718890 4.867237 5.592754 6.578989 7.213372 5.237085 6.721937 5.013252 2.500513 4.346098 0.000000 0.990353 4.456203 5.323884 6.326552 2.791497 4.156474 3.481631 2.025031 4.481355 5.092112 4.805157 5.885367 5.637140 6.131648 2.585907 4.895886 4.657694 4.266852 3.043766 2.345962 2.875112 5.296073 4.802193 6.589699 6.195163 0.000000 7.305008 8.295879 9.554193 10.721070 6.248858 5.473077 7.731123 6.333140 3.949978 3.444993 3.443810 2.181877 2.182757 1.095698 6.017403 5.938317 5.961122 7.968116 8.365062 5.408679 6.961245 4.348273 4.346572 2.514146 2.514216 6.976342 0.000000 1.4348037 0.2909812 0.2743155 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= 5575 LenP2D= 18922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.10D-03 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= 162 162 162 162 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.152195895569 -626.623899163849 0.528296731720 -627.154669872485 -0.530770708636 -627.104775694431 0.049894178054 -627.342613996534 -0.237838302102 -627.405103382978 -0.062489386444 -627.420649216351 -0.015545833373 -627.422117516259 -0.001468299908 -627.422150430449 -0.000032914190 -627.422158424114 -0.000007993665 -627.422172387486 -0.000013963372 -627.422170408897 0.000001978589 -627.422172674630 -0.000002265734 -627.422172682306 -0.000000007676 -627.422172710760 -0.000000028454 -627.422172714518 -0.000000003758 -627.422172714644 -0.000000000126 -627.422172714665 -0.000000000021 -627.422172715 18 6.252749499530e+02 -3.119704091347e+03 1.038019549167e+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. -1.34643650e+00 1.40709855e-01 8.43844686e-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 0.027181111 -0.019827443 0.003172771 -0.013602564 -0.005749996 -0.023272893 -0.071906250 -0.026194560 0.002092970 0.097469378 0.035171054 0.001647358 0.005446029 0.006097504 -0.009932687 -0.001758749 0.006202817 -0.001366628 -0.010981625 -0.006015671 0.011794813 -0.009513002 0.011927346 -0.005987545 0.035082365 0.001409745 -0.005615709 -0.010193440 -0.010428847 -0.009478384 -0.008778551 0.007425580 0.012064357 -0.006543982 -0.008583888 -0.007785817 -0.006058598 0.006563295 0.009781127 -0.013760417 -0.001525924 0.001421262 -0.004470969 0.000966796 0.006758463 0.004437663 0.004120524 0.003276404 0.004472027 -0.003156127 -0.003816902 -0.003108153 0.007770199 0.004427025 0.002884175 -0.007503054 0.003663695 -0.013037594 0.003550372 -0.005154987 0.006071151 0.000775201 -0.002408644 0.004875576 -0.001896252 -0.004545298 0.005130632 0.004446770 0.002776851 -0.003785110 -0.004072025 -0.004014959 -0.003803901 0.003642737 0.004539359 -0.005037485 -0.004628509 0.015428654 -0.006709716 -0.000487644 0.000535345 0.097469378 0.016767571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.440918066784 -627.440935002388 -0.000016935603 -627.440934456268 0.000000546120 -627.440935070597 -0.000000614329 -627.440935108882 -0.000000038286 -627.440935114119 -0.000000005236 -627.440935114456 -0.000000000337 -627.440935114463 -0.000000000007 -627.440935114459 0.000000000004 -627.440935114 9 6.243010061372e+02 -3.097668870192e+03 1.027715965022e+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 -18.764195 -14.155028 -14.071380 -14.054846 -9.953040 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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 1.13237 0.85948 0.94741 0.90897 1.17127 1.22939 1.03096 0.42568 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0.75483 0.53444 0.93256 0.78877 0.88146 0.14595 0.19548 0.02005 0.51501 0.25501 0.51153 0.27474 0.51055 0.24395 0.51269 0.25534 0.50779 0.23060 0.51548 0.25809 0.51370 0.24721 0.51608 0.24540 0.51649 0.25456 0.51593 0.25715 0.51619 0.25867 0.49062 0.17497 0.51574 0.25442 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 -0.441911 -0.061942 -0.022716 -0.063695 -0.111273 -0.592568 -0.415152 -0.383009 0.499890 -0.437437 -0.399800 -0.226380 -0.233986 -0.242129 0.229984 0.213734 0.245502 0.231974 0.261607 0.226431 0.239093 0.238519 0.228951 0.226919 0.225141 0.334417 0.229834 0.00000 -1.40186154e+00 2.46513925e-01 9.50423166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5632 0.6266 2.4157 4.3502 -97.8291 -88.3921 -76.0246 4.5045 5.2039 3.5596 -10.4138 -0.9768 11.3907 4.5045 5.2039 3.5596 -148.0410 30.5643 15.4952 -5.5310 -7.0779 34.4924 -7.6323 -4.9234 8.2855 -0.5285 -4692.9926 -645.2525 -454.8730 -26.1851 212.6471 77.3918 36.2993 60.4552 31.1595 -870.4525 -776.9202 -152.0548 89.8538 4.2771 4.8595 0 -627.4409351 3.64E-9 1.813E-5 -7.7424205,-0.726253,8.4686735,3.3489941,3.8690062,2.6465051 C01 [X(C10H13N3O1)] -1.4018615 0.2465139 0.9504232 @ -0.000050419 0.000004131 -0.000015477 0.000063004 0.000053184 0.000022099 -0.000063529 -0.000033179 -0.000015926 0.000014040 0.000011187 0.000009076 -0.000018017 -0.000023015 0.000002840 -0.000044577 0.000026603 -0.000019010 0.000000949 -0.000008634 -0.000025982 0.000034760 -0.000031276 0.000020789 0.000020052 -0.000014621 -0.000009886 -0.000001140 -0.000001011 -0.000002506 -0.000001068 -0.000004345 0.000004642 -0.000000010 -0.000002276 0.000002086 -0.000000107 -0.000002660 -0.000001093 -0.000001329 -0.000005540 -0.000002800 -0.000007122 0.000007577 0.000006529 0.000007942 0.000000402 0.000009110 0.000007690 -0.000000067 0.000015710 -0.000003709 -0.000004654 -0.000009417 -0.000000172 0.000005364 0.000013279 0.000017004 -0.000000029 -0.000003960 -0.000002211 0.000020749 -0.000009328 0.000003600 0.000000014 0.000005394 -0.000001338 0.000000920 -0.000004235 0.000000694 -0.000001124 -0.000001095 0.000000638 -0.000003219 -0.000002934 0.000020869 0.000010206 0.000014812 0.000003505 -0.000004685 -0.000002718 178.12649999999996 AuxInfo=1/0/N:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.2,13.2/rA:27ON2N2N1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s5;s2s5;s1s5;s6;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000154820 EM64L-G09RevD.01 1-Sep-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:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.2,13.2/rA:27ON2N2N1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s5;s2s5;s1s5;s6;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30814.inp" -scrdir="/scratch/" chk=000154820-Freq.chk nprocshared=8 mem=21GB #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 000154820 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| 0.000151 0.000051 0.049868 0.015507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.393599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.2109685446 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:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.2,13.2/rA:27ON2N2N1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s5;s2s5;s1s5;s6;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.715803 0.000000 4.537310 1.262917 0.000000 5.513910 2.444244 1.189485 0.000000 2.499856 2.465362 3.646040 4.826758 0.000000 3.878399 2.913197 4.141107 5.301329 1.558777 0.000000 2.994529 1.507113 2.389588 3.508955 1.540540 2.566363 0.000000 1.475355 3.026265 4.117401 5.226235 1.544772 2.570081 2.532238 0.000000 4.444995 4.389148 5.636072 6.800721 2.576297 1.523175 3.925139 3.153975 0.000000 4.984128 5.125449 6.358287 7.484168 3.583394 2.564812 4.946805 3.635273 1.418428 0.000000 5.037640 5.368141 6.582828 7.752442 3.266961 2.555035 4.581206 4.012771 1.420417 2.436720 0.000000 5.944969 6.518249 7.759568 8.892655 4.787853 3.866714 6.231787 4.741663 2.465176 1.414257 2.819229 0.000000 5.988785 6.709794 7.943550 9.118606 4.553914 3.859111 5.943483 5.036473 2.465752 2.820137 1.412386 2.443094 0.000000 6.395305 7.207269 8.464209 9.631043 5.188953 4.377383 6.658235 5.348422 2.854282 2.450808 2.449970 1.413595 1.414930 0.000000 2.694489 3.407533 4.490276 5.637544 1.111221 2.176215 2.139780 2.166419 2.744883 3.923348 2.921960 4.913563 4.154494 5.012140 0.000000 4.663638 3.080089 4.159593 5.252937 2.170836 1.108271 2.683410 3.502740 2.163895 3.344908 2.778569 4.541243 4.139637 4.863746 2.545113 0.000000 4.172201 2.606898 3.781364 4.877975 2.179214 1.105207 2.859684 2.768767 2.175261 2.673263 3.457178 4.080252 4.632165 4.885057 3.082846 1.773175 0.000000 3.945776 2.148894 2.771117 3.757821 2.191358 2.855400 1.109159 3.496998 4.192403 5.386477 4.620256 6.628783 6.019599 6.901085 2.437059 2.524849 3.308385 0.000000 2.558254 2.156661 2.669202 3.617394 2.173827 3.518352 1.107623 2.688066 4.738092 5.713996 5.297977 6.938652 6.597853 7.324994 2.506364 3.733048 3.824377 1.808701 0.000000 2.139214 3.965941 5.117868 6.238507 2.191706 2.741098 3.496793 1.107410 2.752750 2.937037 3.580999 3.854177 4.365211 4.483789 2.570589 3.790885 2.983873 4.352138 3.742231 0.000000 2.052512 2.636025 3.619438 4.647639 2.182141 2.904098 2.726609 1.102853 3.683924 3.936084 4.776591 5.142754 5.811718 5.970371 3.080125 3.828540 2.666573 3.787195 2.920956 1.800096 0.000000 4.994357 4.830250 5.997818 7.059001 3.757792 2.768898 4.961200 3.584876 2.176966 1.097108 3.432329 2.177566 3.917215 3.442342 4.361683 3.632016 2.428283 5.528550 5.727342 2.986948 3.569461 0.000000 5.096029 5.281706 6.417261 7.559347 3.207924 2.754652 4.294171 4.247988 2.180967 3.433748 1.098073 3.917200 2.174810 3.441552 2.616295 2.647808 3.803667 4.114047 4.968783 4.055723 5.083170 4.342339 0.000000 6.595364 7.213114 8.425179 9.521191 5.652512 4.741556 7.072594 5.407015 3.453864 2.178024 3.915151 1.095944 3.438119 2.179225 5.872759 5.467000 4.766209 7.547806 7.759120 4.463963 5.667190 2.503383 5.013106 0.000000 6.668748 7.520602 8.726380 9.895547 5.299585 4.731497 6.618386 5.864708 3.455284 3.916187 2.177316 3.437684 1.096087 2.179999 4.718890 4.867237 5.592753 6.578989 7.213372 5.237085 6.721936 5.013251 2.500512 4.346098 0.000000 0.990354 4.456204 5.323885 6.326552 2.791497 4.156474 3.481631 2.025031 4.481356 5.092112 4.805157 5.885367 5.637139 6.131648 2.585907 4.895886 4.657694 4.266852 3.043767 2.345962 2.875112 5.296073 4.802193 6.589699 6.195162 0.000000 7.305008 8.295878 9.554193 10.721069 6.248858 5.473077 7.731123 6.333141 3.949978 3.444993 3.443810 2.181877 2.182757 1.095697 6.017404 5.938317 5.961121 7.968116 8.365062 5.408679 6.961245 4.348273 4.346573 2.514145 2.514216 6.976341 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:14,12,13,10,11,6,7,8,9,5,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,11.1,12.2,13.2/rA:27ON2N2N1CCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s3;;s5;s2s5;s1s5;s6;s9;s9;s10;s11;s12s13;s5;s6;s6;s7;s7;s8;s8;s10;s11;s12;s13;s1;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4348037 0.2909812 0.2743155 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= 5575 LenP2D= 18922. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.10D-03 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= 162 162 162 162 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -627.186891468051 -626.654042077756 0.532849390295 -627.101831891051 -0.447789813295 -627.072119881169 0.029712009881 -627.360648963779 -0.288529082610 -627.410948724242 -0.050299760462 -627.438466198240 -0.027517473998 -627.440790604116 -0.002324405876 -627.440915165540 -0.000124561425 -627.440936111570 -0.000020946030 -627.440940421508 -0.000004309938 -627.440985756490 -0.000045334982 -627.440984280703 0.000001475787 -627.440985929142 -0.000001648439 -627.440986074869 -0.000000145727 -627.440986107655 -0.000000032786 -627.440986113135 -0.000000005480 -627.440986113277 -0.000000000141 -627.440986113298 -0.000000000022 -627.440986113310 -0.000000000012 -627.440986113 20 6.243007120154e+02 -3.097668513697e+03 1.027715847024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 2818572288 MDV= 2722397826 LenX= 2722397826 LenY= 2722369829 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407269. 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= 4.24D+02 9.38D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 8.78D+02 9.26D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 4.35D+00 3.19D-01. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 2.37D-03 5.83D-03. 49 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 4.12D-07 6.60D-05. 5 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 3.13D-11 4.81D-07. 1 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 4.10D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.438 16.969 84.892 2.882 6.796 114.107 394.359 53.671 134.307 11.623 18.625 226.569 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.800S Fri Sep 1 01:14:10 2017 -18.76419 -14.15503 -14.07138 -14.05485 -9.95305 -9.94378 -9.92314 -9.92115 -9.91259 -9.91181 -9.91084 -9.91047 -9.90951 -9.90772 -1.04075 -0.92921 -0.90050 -0.78500 -0.75177 -0.69714 -0.67910 -0.64701 -0.61725 -0.55824 -0.54794 -0.52876 -0.48790 -0.46755 -0.45954 -0.45247 -0.43980 -0.42476 -0.41602 -0.40357 -0.39795 -0.37836 -0.37767 -0.37439 -0.35852 -0.35021 -0.33286 -0.32135 -0.31700 -0.30038 -0.29967 -0.27770 -0.25782 -0.23224 -0.23000 -0.21813 -0.21710 -0.07869 -0.04502 -0.04231 -0.03932 0.03232 0.05803 0.07961 0.08357 0.08983 0.10520 0.11746 0.12042 0.12757 0.13162 0.14017 0.14398 0.15038 0.16351 0.16726 0.17010 0.17619 0.18620 0.19674 0.20500 0.21385 0.22080 0.24278 0.26279 0.27345 0.27626 0.29093 0.30155 0.30286 0.31056 0.32822 0.33048 0.33500 0.33973 0.35039 0.36072 0.36465 0.37116 0.37212 0.38561 0.39576 0.40373 0.40657 0.41158 0.42643 0.42981 0.44016 0.45020 0.46499 0.47928 0.48772 0.49731 0.50497 0.53700 0.55035 0.56184 0.56560 0.60792 0.61320 0.63162 0.64335 0.65321 0.66065 0.68392 0.70387 0.72033 0.74123 0.74849 0.79480 0.83473 0.87637 0.89162 0.90249 0.90893 0.91463 0.94275 0.97311 1.00456 1.01242 1.03660 1.05193 1.07462 1.10139 1.10992 1.12632 1.15203 1.17995 1.21783 1.24204 1.26259 1.30354 1.33649 1.36822 1.43121 1.48797 1.51252 1.65226 22.32255 22.47644 22.53671 22.54872 22.59030 22.62598 22.65853 22.67310 22.68180 22.77210 31.11728 31.50827 31.54652 41.48113 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 -0.441914 -0.061966 -0.022720 -0.063691 -0.111711 -0.592500 -0.415028 -0.382930 0.499693 -0.437382 -0.399614 -0.226439 -0.233915 -0.242106 0.230108 0.213750 0.245514 0.231967 0.261595 0.226440 0.239115 0.238490 0.228952 0.226941 0.225115 0.334416 0.229822 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 -0.107498 -0.061966 -0.022720 -0.063691 0.118397 -0.133236 0.078534 0.082624 0.499693 -0.198892 -0.170662 0.000502 -0.008801 -0.012285 0.00000 1.43021653e+00 2.78181049e-01 8.97559612e-01 1.96437951e+02 1.69687810e+01 8.48923055e+01 2.88230599e+00 6.79566092e+00 1.14106727e+02 -0.0009 -0.0008 -0.0007 4.0785 9.0790 14.1450 27.0859 33.5503 46.9272 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 26.8278 33.4244 46.8246 64.4566 94.8939 137.6936 152.5410 202.6353 216.1596 258.0084 303.7512 328.8401 344.6431 403.8525 445.1698 483.5953 514.8428 532.9829 571.1014 617.1874 622.4654 705.5662 750.8835 807.6852 819.2341 851.0630 857.1464 885.6405 918.7674 930.9323 968.9754 976.1331 990.0480 994.7769 1015.8270 1027.2039 1069.7588 1087.9110 1106.0190 1132.3981 1172.1034 1186.7452 1197.9973 1215.9950 1231.0486 1262.3228 1286.8150 1305.7806 1327.1280 1339.1064 1349.2576 1356.5396 1374.5693 1382.3070 1440.0544 1455.7076 1469.6746 1473.8401 1484.3542 1592.4706 1614.0205 2043.4358 2959.1744 2975.4703 2985.1934 2993.6887 3033.2222 3055.2208 3084.3632 3108.0739 3117.5668 3131.6834 3143.1738 3162.4035 3563.9886 5.1836 6.3120 4.1844 5.3354 5.9604 4.6205 3.2359 4.1595 4.7117 3.5574 1.4080 1.9501 1.9248 2.8172 4.0744 12.8854 3.6483 3.1404 8.5725 5.7058 4.1169 1.8208 1.8904 3.5896 3.3526 1.7880 1.5429 1.8198 1.5324 1.8782 3.6679 1.3969 6.0941 1.3193 2.2028 2.1762 1.6044 1.9413 1.7447 1.1659 1.0538 1.1161 1.2913 2.4849 1.2356 5.6395 1.5031 1.3186 1.2630 1.4100 1.3370 1.3670 1.2963 6.9235 2.1535 1.0776 1.0769 1.1325 2.1945 6.0252 6.1853 13.2351 1.0625 1.0773 1.0634 1.0635 1.1054 1.0984 1.1014 1.0878 1.0868 1.0904 1.0956 1.1014 1.0664 0.0022 0.0042 0.0054 0.0131 0.0316 0.0516 0.0444 0.1006 0.1297 0.1395 0.0765 0.1242 0.1347 0.2707 0.4757 1.7755 0.5698 0.5256 1.6473 1.2806 0.9398 0.5341 0.6280 1.3797 1.3257 0.7630 0.6679 0.8410 0.7621 0.9590 2.0290 0.7842 3.5194 0.7692 1.3393 1.3529 1.0818 1.3538 1.2575 0.8809 0.8530 0.9261 1.0919 2.1648 1.1032 5.2946 1.4665 1.3246 1.3106 1.4897 1.4341 1.4821 1.4430 7.7945 2.6312 1.3454 1.3704 1.4494 2.8488 9.0026 9.4935 32.5610 5.4820 5.6197 5.5835 5.6154 5.9918 6.0407 6.1734 6.1916 6.2235 6.3007 6.3774 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