Gaussian 09 GINC-KIMIK2020 CBGUSER 000159140 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 202.1445999999999 0 1 AuxInfo=1/0/N:14,13,15,11,10,12,16,7,9,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27OON2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s3s5;s7s8;s6;s7;s9;s10;s11s13;s12;s3s15;s4;s5;s10;s11;s12;s13;s1;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17048.inp" -scrdir="/scratch/" chk=000159140.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 000159140 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 4 23 5 25 8 16 5 6 17 8 18 7 10 9 11 9 12 13 19 14 20 15 21 14 22 24 16 26 27 1.4275 0.9721 1.4273 0.9723 1.3581 1.3479 1.533 1.5145 1.0968 1.5109 1.0973 1.4144 1.4043 1.4792 1.4065 1.4047 1.4021 1.3911 1.0871 1.398 1.087 1.3924 1.0865 1.3897 1.0858 1.0864 1.3801 1.0841 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 4 5 8 1 1 1 5 5 6 2 2 2 4 4 8 4 4 7 6 6 9 3 3 5 7 7 8 6 6 13 7 7 14 9 9 15 10 10 14 11 11 13 12 12 16 3 3 15 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 25 16 5 6 17 6 17 17 4 8 18 8 18 18 7 10 10 9 11 11 5 9 9 8 12 12 13 19 19 14 20 20 15 21 21 14 22 22 13 24 24 16 26 26 15 27 27 109.0251 107.6007 117.128 108.7733 109.8961 107.2681 112.3165 109.0385 109.4136 109.0177 109.6082 107.4889 112.6153 109.5522 108.4273 120.0299 119.3406 120.6092 119.3398 117.6675 122.9899 115.9839 124.1385 119.8586 120.1212 123.8583 116.0162 120.433 120.3432 119.2237 121.3405 121.2773 117.3796 120.9335 121.4277 117.6356 119.7036 120.1411 120.1552 120.2348 119.8132 119.9519 118.0129 120.8911 121.0959 123.762 115.3024 120.9355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 23 23 23 25 25 25 16 16 8 8 1 1 1 6 6 6 17 17 17 1 1 5 5 17 17 2 2 4 4 18 18 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 3 3 5 5 7 7 8 8 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22 22 12 12 26 26 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 4 4 4 5 5 5 8 8 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 5 6 17 4 8 18 5 9 15 27 2 8 18 2 8 18 2 8 18 7 10 7 10 7 10 3 9 3 9 3 9 9 11 9 11 13 19 13 19 8 12 8 12 14 20 14 20 7 12 7 12 15 21 15 21 14 22 14 22 13 24 13 24 16 26 16 26 11 24 11 24 3 27 3 27 -92.3483 30.9869 149.847 60.8191 -175.4998 -57.8496 -179.2713 -0.8658 0.1213 -179.7658 -161.4468 76.6754 -44.077 76.6788 -45.1991 -165.9515 -44.7697 -166.6476 72.6 -89.9602 88.4163 31.2728 -150.3508 152.5065 -29.1171 88.708 -89.7703 -149.7491 31.7726 -28.3543 153.1674 -0.939 179.6497 -179.2946 1.2941 -179.3356 0.7168 -0.9688 179.0836 -15.3949 163.8223 163.9835 -16.7993 -0.8433 178.5521 179.7685 -0.8361 -179.5552 1.1681 -1.2079 179.5154 -179.9932 -0.6545 -0.7467 178.5921 0.1438 -179.7508 -179.908 0.1974 0.0502 -179.9848 -179.3679 0.5971 0.098 179.9976 -179.2651 0.6345 0.3137 -179.6512 -179.7917 0.2434 0.2438 -179.8751 -179.6555 0.2256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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= 7021 NPrTT= 36415 LenC2= 6582 LenP2D= 22729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.66D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00277 0.00390 0.00990 0.01273 0.01510 0.01608 0.01762 0.01855 0.02051 0.02084 0.02116 0.02117 0.02171 0.02188 0.02191 0.02219 0.02253 0.02337 0.02844 0.03788 0.04381 0.05833 0.06791 0.07359 0.08058 0.12542 0.14277 0.15248 0.15990 0.15997 0.16002 0.16009 0.16027 0.16048 0.16152 0.16899 0.19043 0.21886 0.22043 0.22359 0.22715 0.23410 0.24554 0.24876 0.25220 0.27553 0.29796 0.30401 0.33979 0.34044 0.34577 0.35139 0.35170 0.35200 0.35257 0.35325 0.35393 0.35518 0.36302 0.39046 0.41062 0.41389 0.41534 0.43684 0.44289 0.45569 0.45904 0.46702 0.47126 0.47984 0.52215 0.52962 0.53370 0.54506 RFO step: Lambda=-7.06545247D-08. 1 2 0.00111353 0.00000073 0.00000053 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.80920 1.87527 2.80042 1.87380 2.58271 2.57692 2.90401 2.87060 2.08144 2.87013 2.09128 2.69813 2.66818 2.80853 2.68519 2.70048 2.68481 2.66664 2.07109 2.66331 2.06962 2.66348 2.06859 2.67381 2.06957 2.07006 2.67193 2.06820 2.07051 1.89805 1.87709 2.06006 1.91606 1.93766 1.81005 1.97447 1.88361 1.93422 1.85422 1.92035 1.92649 1.96724 1.89951 1.89591 2.09774 2.09104 2.09359 2.08491 2.07068 2.12755 2.01840 2.15959 2.10413 2.08809 2.15719 2.03790 2.11037 2.07530 2.09749 2.11205 2.09779 2.07302 2.09331 2.10428 2.08554 2.08440 2.09913 2.09962 2.09524 2.09145 2.09644 2.07476 2.11088 2.09754 2.14022 2.02732 2.11560 -1.35173 0.84443 2.92240 3.09509 -1.05368 1.03852 -3.10257 -0.01055 -0.01621 3.13571 -2.76089 1.41790 -0.68650 1.34727 -0.75712 -2.86152 -0.79920 -2.90359 1.27519 -1.61015 1.48806 0.55308 -2.63189 2.67127 -0.51370 1.54280 -1.55093 -2.67433 0.51514 -0.56786 2.62160 -0.05054 3.10146 3.13449 0.00330 -3.09446 0.04030 0.00386 3.13862 -0.23642 2.91065 2.89441 -0.24170 -0.00734 3.10664 -3.13825 -0.02428 -3.10432 0.03217 -0.01462 3.12186 3.10868 -0.04470 -0.02759 3.10222 -0.00706 -3.13919 3.14145 0.00932 0.00421 3.13456 -3.11015 0.02020 0.00368 3.14141 -3.12625 0.01147 0.00303 -3.12729 3.13515 0.00484 0.01959 -3.13285 -3.11817 0.01258 0.00000 0.00000 -0.00006 0.00002 0.00002 -0.00004 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00004 -0.00009 -0.00002 -0.00003 -0.00009 -0.00008 -0.00004 -0.00002 0.00002 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00021 0.00001 -0.00010 -0.00012 0.00014 0.00013 -0.00014 0.00008 0.00006 0.00002 0.00009 0.00010 -0.00024 -0.00003 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00011 0.00002 0.00009 0.00000 0.00003 -0.00002 -0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00022 -0.00021 -0.00009 -0.00053 -0.00036 -0.00032 -0.00010 -0.00021 -0.00008 -0.00021 0.00049 0.00036 0.00050 0.00062 0.00050 0.00064 0.00053 0.00041 0.00055 -0.00007 -0.00004 -0.00019 -0.00016 -0.00022 -0.00019 -0.00085 -0.00074 -0.00070 -0.00059 -0.00096 -0.00085 -0.00006 0.00002 -0.00009 -0.00001 -0.00001 -0.00005 0.00002 -0.00002 0.00002 0.00012 -0.00007 0.00004 0.00001 -0.00004 0.00009 0.00005 0.00046 0.00036 0.00033 0.00024 -0.00032 -0.00031 -0.00022 -0.00021 -0.00003 -0.00007 0.00002 -0.00002 -0.00001 -0.00007 0.00003 -0.00002 -0.00005 -0.00011 -0.00005 -0.00011 0.00002 0.00008 0.00006 0.00012 0.00021 0.00035 0.00027 0.00040 0.00009 0.00000 -0.00009 0.00008 0.00005 -0.00006 0.00013 -0.00008 0.00000 0.00005 0.00004 -0.00002 0.00004 0.00001 0.00005 -0.00007 0.00008 -0.00002 -0.00001 -0.00004 -0.00001 -0.00009 -0.00001 -0.00002 0.00000 0.00001 0.00006 0.00002 -0.00001 -0.00015 0.00019 0.00001 0.00005 -0.00020 -0.00011 0.00012 -0.00008 0.00020 0.00016 -0.00015 -0.00016 0.00014 0.00001 0.00000 -0.00004 0.00004 -0.00002 0.00011 -0.00006 -0.00005 -0.00014 0.00001 0.00015 -0.00002 0.00004 -0.00002 0.00007 -0.00009 0.00003 0.00007 -0.00007 0.00000 0.00001 -0.00003 0.00002 -0.00005 0.00006 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00008 -0.00009 -0.00002 0.00012 -0.00010 -0.00075 -0.00070 -0.00062 -0.00152 -0.00134 -0.00154 -0.00018 0.00019 -0.00031 0.00005 0.00056 0.00055 0.00046 0.00070 0.00069 0.00060 0.00041 0.00041 0.00031 0.00012 -0.00024 0.00012 -0.00024 0.00025 -0.00011 -0.00088 -0.00123 -0.00069 -0.00104 -0.00059 -0.00094 -0.00064 -0.00042 -0.00028 -0.00006 0.00038 0.00038 0.00002 0.00002 0.00033 0.00059 0.00010 0.00036 0.00001 0.00008 0.00025 0.00031 0.00015 -0.00009 0.00052 0.00028 -0.00014 -0.00019 0.00011 0.00007 0.00006 0.00003 0.00006 0.00003 0.00007 0.00007 0.00000 0.00000 -0.00023 -0.00021 -0.00018 -0.00016 -0.00010 -0.00011 -0.00007 -0.00008 0.00033 -0.00004 0.00031 -0.00006 0.00015 0.00000 -0.00012 0.00000 0.00003 -0.00009 0.00004 -0.00016 -0.00005 0.00002 0.00006 0.00001 0.00004 0.00003 0.00005 -0.00010 0.00008 -0.00004 -0.00001 -0.00005 -0.00002 -0.00009 -0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00001 -0.00001 -0.00012 -0.00003 0.00002 -0.00005 -0.00032 0.00003 0.00026 -0.00022 0.00028 0.00022 -0.00012 -0.00007 0.00024 -0.00023 -0.00003 -0.00001 -0.00001 0.00000 0.00010 -0.00007 -0.00003 -0.00025 0.00003 0.00024 -0.00002 0.00007 -0.00005 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00001 0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00006 -0.00007 -0.00004 0.00010 -0.00007 -0.00097 -0.00090 -0.00071 -0.00205 -0.00170 -0.00186 -0.00028 -0.00003 -0.00039 -0.00017 0.00105 0.00092 0.00097 0.00132 0.00119 0.00124 0.00095 0.00081 0.00086 0.00005 -0.00028 -0.00007 -0.00040 0.00004 -0.00030 -0.00173 -0.00197 -0.00139 -0.00163 -0.00155 -0.00179 -0.00071 -0.00040 -0.00037 -0.00006 0.00037 0.00033 0.00004 0.00000 0.00035 0.00071 0.00003 0.00039 0.00002 0.00004 0.00034 0.00036 0.00061 0.00027 0.00086 0.00052 -0.00046 -0.00050 -0.00010 -0.00015 0.00003 -0.00003 0.00007 0.00001 0.00005 0.00000 0.00003 -0.00002 -0.00028 -0.00031 -0.00023 -0.00027 -0.00008 -0.00003 -0.00001 0.00004 0.00055 0.00031 0.00058 0.00034 2.80935 1.87527 2.80029 1.87379 2.58274 2.57684 2.90405 2.87044 2.08139 2.87016 2.09134 2.69815 2.66822 2.80857 2.68524 2.70038 2.68490 2.66660 2.07108 2.66326 2.06960 2.66339 2.06858 2.67381 2.06956 2.07007 2.67199 2.06820 2.07051 1.89793 1.87707 2.06008 1.91600 1.93734 1.81008 1.97473 1.88339 1.93450 1.85444 1.92023 1.92642 1.96748 1.89927 1.89588 2.09773 2.09103 2.09360 2.08501 2.07061 2.12752 2.01814 2.15962 2.10437 2.08806 2.15726 2.03785 2.11041 2.07524 2.09751 2.11210 2.09773 2.07303 2.09333 2.10422 2.08557 2.08436 2.09916 2.09962 2.09526 2.09147 2.09639 2.07477 2.11094 2.09747 2.14018 2.02743 2.11553 -1.35270 0.84353 2.92170 3.09304 -1.05538 1.03665 -3.10285 -0.01058 -0.01660 3.13554 -2.75984 1.41882 -0.68554 1.34859 -0.75593 -2.86029 -0.79826 -2.90278 1.27605 -1.61010 1.48778 0.55301 -2.63229 2.67130 -0.51400 1.54106 -1.55289 -2.67572 0.51351 -0.56942 2.61981 -0.05125 3.10106 3.13412 0.00324 -3.09409 0.04064 0.00390 3.13862 -0.23607 2.91136 2.89444 -0.24131 -0.00732 3.10668 -3.13792 -0.02392 -3.10371 0.03243 -0.01377 3.12238 3.10822 -0.04520 -0.02769 3.10208 -0.00703 -3.13922 3.14152 0.00933 0.00426 3.13456 -3.11012 0.02018 0.00340 3.14109 -3.12649 0.01121 0.00295 -3.12732 3.13514 0.00488 0.02013 -3.13254 -3.11759 0.01292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000014 0.006040 0.001114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.526940e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 15 16 4 23 5 25 8 16 5 6 17 8 18 7 10 9 11 9 12 13 19 14 20 15 21 14 22 24 16 26 27 1.4866 0.9923 1.4819 0.9916 1.3667 1.3636 1.5367 1.5191 1.1015 1.5188 1.1067 1.4278 1.4119 1.4862 1.4209 1.429 1.4207 1.4111 1.096 1.4094 1.0952 1.4095 1.0947 1.4149 1.0952 1.0954 1.4139 1.0944 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|-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 A48 4 5 8 1 1 1 5 5 6 2 2 2 4 4 8 4 4 7 6 6 9 3 3 5 7 7 8 6 6 13 7 7 14 9 9 15 10 10 14 11 11 13 12 12 16 3 3 15 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 25 16 5 6 17 6 17 17 4 8 18 8 18 18 7 10 10 9 11 11 5 9 9 8 12 12 13 19 19 14 20 20 15 21 21 14 22 22 13 24 24 16 26 26 15 27 27 108.7501 107.5495 118.0327 109.7819 111.0198 103.7083 113.1287 107.923 110.8225 106.2391 110.028 110.3796 112.7146 108.8336 108.6278 120.1916 119.8077 119.954 119.4565 118.641 121.8997 115.6456 123.7353 120.5578 119.6385 123.5979 116.7629 120.9153 118.9062 120.1774 121.0117 120.1946 118.7752 119.9379 120.5661 119.4926 119.4273 120.2713 120.2991 120.0486 119.8313 120.117 118.875 120.9446 120.1801 122.6253 116.157 121.215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 23 23 23 25 25 25 16 16 8 8 1 1 1 6 6 6 17 17 17 1 1 5 5 17 17 2 2 4 4 18 18 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 3 3 5 5 7 7 8 8 6 6 19 19 7 7 20 20 9 9 21 21 10 10 22 22 12 12 26 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 4 4 4 5 5 5 8 8 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 5 6 17 4 8 18 5 9 15 27 2 8 18 2 8 18 2 8 18 7 10 7 10 7 10 3 9 3 9 3 9 9 11 9 11 13 19 13 19 8 12 8 12 14 20 14 20 7 12 7 12 15 21 15 21 14 22 14 22 13 24 13 24 16 26 16 26 11 24 11 24 3 27 3 -77.4484 48.3824 167.4415 177.3354 -60.3716 59.5027 -177.7643 -0.6045 -0.9289 179.6629 -158.1874 81.2399 -39.3338 77.1931 -43.3795 -163.9532 -45.7909 -166.3636 73.0627 -92.255 85.2597 31.6891 -150.7962 153.0522 -29.433 88.3957 -88.8615 -153.2277 29.5151 -32.5361 150.2066 -2.896 177.7004 179.593 0.1893 -177.2994 2.3092 0.2213 179.8299 -13.5458 166.7679 165.8377 -13.8486 -0.4204 177.9974 -179.8087 -1.3909 -177.8644 1.843 -0.8378 178.8696 178.1141 -2.5612 -1.5806 177.7441 -0.4045 -179.8624 179.9918 0.5339 0.2412 179.5969 -178.1986 1.1571 0.2108 179.9893 -179.1212 0.6573 0.1734 -179.1805 179.6311 0.2772 1.1222 -179.4989 -178.658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:14,13,15,11,10,12,16,7,9,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27OON2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s3s5;s7s8;s6;s7;s9;s10;s11s13;s12;s3s15;s4;s5;s10;s11;s12;s13;s1;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.625565 0.000000 4.031379 3.147363 0.000000 1.427453 2.411099 3.707224 0.000000 2.407569 1.427285 2.434214 1.533047 0.000000 2.408868 3.087717 4.246969 1.514469 2.531224 0.000000 3.260765 3.449406 3.773626 2.537347 2.899492 1.414396 0.000000 3.086350 2.401522 1.358144 2.532674 1.510892 2.895811 2.499303 0.000000 3.451209 3.241991 2.441097 2.897257 2.523725 2.497750 1.479182 1.404685 0.000000 3.230604 4.102784 5.648022 2.519928 3.779203 1.404330 2.448552 4.295317 3.793008 0.000000 4.478813 4.631757 4.960281 3.810554 4.275174 2.413754 1.406495 3.784900 2.536099 2.782930 0.000000 4.625913 4.443357 2.785267 4.266829 3.780172 3.788866 2.542564 2.380460 1.402053 4.975639 3.045496 0.000000 4.458197 5.136646 6.485757 3.804842 4.910538 2.426183 2.829276 5.140250 4.308057 1.391096 2.417020 5.237228 0.000000 4.966682 5.353153 6.196507 4.305245 5.106987 2.791041 2.444969 4.933392 3.816461 2.404618 1.397958 4.436006 1.389680 0.000000 5.315597 4.901438 2.406036 5.069708 4.244773 4.916734 3.811076 2.734828 2.431371 6.202949 4.430031 1.392398 6.583542 5.823172 0.000000 5.021985 4.325756 1.347866 4.793538 3.671983 5.046622 4.238983 2.308838 2.761352 6.430336 5.175989 2.376665 7.064730 6.528213 1.380102 0.000000 2.042043 2.541573 4.551661 1.096751 2.156394 2.144914 3.392409 3.455973 3.902624 2.635574 4.529471 5.295446 4.006623 4.775405 6.088685 5.729662 0.000000 2.540849 2.045141 2.520604 2.163406 1.097321 3.459822 3.904939 2.129567 3.371939 4.640162 5.303406 4.482901 5.859119 6.131625 4.688893 3.848637 2.569381 0.000000 3.305756 4.395137 6.249176 2.722588 4.123453 2.167153 3.434356 4.933533 4.663549 1.087146 3.870041 5.921063 2.143299 3.385591 7.079423 7.164989 2.429144 4.822000 0.000000 5.325996 5.270226 5.146357 4.709719 4.940900 3.415134 2.178805 4.160662 2.793716 3.868878 1.086969 2.781619 3.382055 2.129181 4.111928 5.084885 5.500395 5.948618 4.955809 0.000000 5.280509 5.300715 3.870918 4.948041 4.689705 4.181096 2.808930 3.387319 2.175992 5.163147 2.789748 1.086530 5.141197 4.121810 2.126689 3.351322 5.961038 5.464635 6.186069 2.199420 0.000000 5.260357 6.018195 7.549916 4.671152 5.865509 3.410588 3.915118 6.198562 5.393864 2.152016 3.401915 6.302394 1.085848 2.150890 7.658304 8.149924 4.696866 6.776100 2.467124 4.272246 6.147299 0.000000 0.972079 4.131516 3.997107 1.971605 2.840420 2.394795 2.917057 3.046255 3.091915 3.258486 4.025382 4.098367 4.278320 4.591779 4.854809 4.767662 2.808973 3.117980 3.560262 4.787187 4.640868 5.128872 0.000000 6.020185 6.345855 7.105260 5.391617 6.158494 3.877389 3.423900 5.892785 4.689143 3.390038 2.155139 5.091257 2.149173 1.086376 6.469559 7.310673 5.840137 7.194575 4.281888 2.438081 4.579458 2.477551 5.593984 0.000000 3.741993 0.972344 3.949235 2.565539 1.954966 3.442860 4.110395 3.237335 4.093462 4.233237 5.272561 5.356073 5.372273 5.810092 5.832492 5.197262 2.276713 2.264707 4.284015 6.014253 6.195618 6.142578 4.424602 6.816175 0.000000 6.311688 5.950668 3.380650 6.126475 5.328180 5.890107 4.698310 3.818659 3.417097 7.122927 5.105358 2.159609 7.378353 6.488590 1.084070 2.150652 7.157032 5.742973 8.040598 4.593116 2.453186 8.432315 5.780083 7.009551 6.891353 0.000000 5.863270 5.079629 2.059917 5.712105 4.494068 6.087482 5.321914 3.271431 3.845314 7.480816 6.248670 3.373630 8.145643 7.607910 2.149561 1.084763 6.600795 4.473848 8.178662 6.107205 4.261772 9.230339 5.650281 8.374220 5.900828 2.497644 0.000000 0.8816486 0.4850445 0.3633271 -9.94497 -9.93503 -9.93271 -9.93093 -9.92608 -9.92224 -9.91895 -9.91595 -9.91460 -9.91378 -9.91310 -0.95859 -0.94286 -0.88041 -0.80615 -0.75498 -0.73717 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13228 0.85949 0.94380 0.89470 1.34921 1.12549 0.99157 0.53388 0.34661 0.24245 1.13229 0.85948 0.94441 0.90254 1.30515 1.11472 1.04372 0.48150 0.31863 0.30805 1.15977 0.83026 0.89214 0.75322 0.98431 1.12261 0.82080 -0.03114 0.17463 0.26685 1.17436 0.81390 0.73811 0.64402 0.92206 0.92749 0.73793 0.11522 0.17714 0.08549 1.17434 0.81390 0.73899 0.61815 0.92116 0.93556 0.73644 0.08128 0.24753 0.00488 1.17433 0.81373 0.75232 0.41463 0.92810 0.90104 0.78027 -0.07255 -0.18115 0.22103 1.17430 0.81373 0.75246 0.44744 0.90863 0.93152 0.78613 -0.08380 -0.20444 0.20366 1.17434 0.81376 0.76197 0.39191 0.88187 0.92570 0.77533 0.05430 0.07265 0.21234 1.17428 0.81375 0.75401 0.42160 0.91952 0.93284 0.78366 -0.13290 -0.11629 0.20885 1.17435 0.81397 0.75384 0.54572 0.92919 0.94394 0.75973 0.07418 0.17326 0.23264 1.17433 0.81397 0.75133 0.54506 0.93159 0.93623 0.76664 0.08633 0.15916 0.23995 1.17434 0.81397 0.75500 0.53127 0.93855 0.94329 0.75033 0.02472 0.16122 0.22479 1.17437 0.81409 0.75584 0.51854 0.95055 0.92232 0.75804 0.15031 -0.03380 0.23107 1.17437 0.81408 0.75461 0.52455 0.92904 0.93885 0.75949 0.03053 0.09441 0.23500 1.17434 0.81407 0.75585 0.49781 0.93386 0.94403 0.76603 -0.01612 0.07998 0.23277 1.17436 0.81410 0.76988 0.48425 0.96360 0.89245 0.75806 0.17227 0.14957 0.21315 0.52251 0.23502 0.51626 0.22391 0.51949 0.23059 0.52135 0.24457 0.52113 0.23750 0.52007 0.24122 0.49361 0.15198 0.51998 0.24332 0.49910 0.15687 0.51786 0.24447 0.52199 0.22747 2.1661 2.8002 0.6803 3.6050 -84.4126 -81.3096 -99.7606 -7.5037 -4.2686 5.5751 4.0817 7.1846 -11.2663 -7.5037 -4.2686 5.5751 18.0294 9.5636 8.0929 4.8408 30.8840 2.8489 -0.7804 4.7771 -27.3133 2.3863 -2278.4503 -1132.8483 -346.0336 -70.5058 -25.1248 -5.4930 87.5881 -0.5168 11.0754 -597.1638 -536.1576 -298.3741 -8.2189 -28.8470 -1.4028 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 0 202.1445999999999 AuxInfo=1/0/N:14,13,15,11,10,12,16,7,9,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27OON2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s3s5;s7s8;s6;s7;s9;s10;s11s13;s12;s3s15;s4;s5;s10;s11;s12;s13;s1;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701356 0.000000 4.167773 3.195875 0.000000 1.486566 2.414813 3.735798 0.000000 2.473408 1.481918 2.443664 1.536737 0.000000 2.477374 3.096146 4.272640 1.519056 2.550093 0.000000 3.355279 3.501489 3.799840 2.554908 2.936281 1.427790 0.000000 3.196910 2.458564 1.366713 2.543788 1.518810 2.909837 2.520227 0.000000 3.577483 3.311038 2.465633 2.923378 2.560437 2.516832 1.486211 1.429032 0.000000 3.275790 4.101799 5.680126 2.536424 3.807735 1.411941 2.458722 4.316402 3.812849 0.000000 4.572262 4.709265 4.990710 3.847634 4.333335 2.450011 1.420942 3.816993 2.541616 2.813969 0.000000 4.788367 4.526566 2.831148 4.318276 3.835152 3.828596 2.562070 2.426750 1.420742 5.011435 3.037050 0.000000 4.515679 5.175895 6.533138 3.841201 4.966859 2.456043 2.849964 5.180735 4.336008 1.411125 2.446502 5.268932 0.000000 5.046660 5.424366 6.238456 4.350092 5.173726 2.831808 2.463521 4.974402 3.833846 2.440337 1.409363 4.441898 1.414922 0.000000 5.492479 4.968900 2.436754 5.122653 4.285726 4.960157 3.837809 2.768391 2.450261 6.247140 4.436941 1.409454 6.627941 5.843978 0.000000 5.201540 4.382702 1.363649 4.850195 3.703914 5.099571 4.285023 2.340779 2.801288 6.487902 5.215228 2.431143 7.131453 6.580586 1.413927 0.000000 2.049177 2.507554 4.563515 1.101452 2.148613 2.170313 3.428950 3.460803 3.934561 2.681191 4.595987 5.349144 4.076967 4.856623 6.134875 5.769672 0.000000 2.556057 2.136113 2.551390 2.164315 1.106658 3.473379 3.934335 2.145982 3.407012 4.664739 5.351695 4.540652 5.908320 6.189246 4.740585 3.895069 2.557706 0.000000 3.314638 4.353718 6.269562 2.720939 4.127845 2.165810 3.445514 4.941478 4.681239 1.095972 3.909902 5.960695 2.178822 3.436917 7.124492 7.215921 2.448611 4.823416 0.000000 5.418010 5.343309 5.148459 4.737927 4.983390 3.448506 2.187210 4.171823 2.775203 3.908697 1.095197 2.729338 3.430476 2.161432 4.076559 5.087730 5.558447 5.980699 5.004640 0.000000 5.424722 5.380067 3.925469 4.988306 4.742012 4.208702 2.815772 3.433506 2.190554 5.181950 2.755067 1.094651 5.149350 4.098591 2.168860 3.423873 6.008151 5.517119 6.212828 2.117977 0.000000 5.312322 6.055202 7.605692 4.714491 5.927990 3.447033 3.945125 6.247067 5.431135 2.179161 3.440237 6.343082 1.095168 2.182879 7.712140 8.225774 4.774256 6.832120 2.514131 4.333772 6.163777 0.000000 0.992349 4.153308 3.944117 2.035439 2.791430 2.578414 3.068308 3.016308 3.159406 3.492033 4.210683 4.188847 4.528326 4.822163 4.903933 4.773304 2.874323 2.960937 3.775902 4.940230 4.756158 5.393995 0.000000 6.105676 6.430137 7.153212 5.445515 6.235598 3.927194 3.452135 5.942331 4.712741 3.435367 2.173072 5.095248 2.181145 1.095429 6.488577 7.365162 5.932209 7.262246 4.346353 2.481574 4.551756 2.517104 5.832117 0.000000 4.429854 0.991572 2.933783 3.277872 2.016295 3.973234 4.150839 2.625081 3.649769 5.049532 5.334383 4.660206 6.062464 6.178555 4.836567 4.068161 3.431140 2.380613 5.342758 5.822393 5.590734 6.967383 4.806345 7.146107 0.000000 6.503520 6.025934 3.416579 6.193080 5.378902 5.949593 4.740235 3.862228 3.449253 7.183413 5.123513 2.184208 7.436924 6.519792 1.094443 2.180109 7.216856 5.802006 8.103756 4.567526 2.511197 8.500495 5.848873 7.036202 5.840639 0.000000 6.059383 5.139827 2.092208 5.783094 4.535527 6.152439 5.378903 3.315165 3.896344 7.550568 6.296779 3.435493 8.223302 7.669362 2.192128 1.095669 6.650605 4.535140 8.241797 6.116608 4.345168 9.317054 5.653118 8.436180 4.667590 2.532000 0.000000 0.8520440 0.4765196 0.3552712 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= 179 179 179 179 179 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 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 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= 7021 NPrTT= 36415 LenC2= 6567 LenP2D= 22618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -706.028242229491 -706.085567778739 -0.057325549248 -706.227831744226 -0.142263965487 -706.239397550607 -0.011565806381 -706.245633749593 -0.006236198986 -706.247516314753 -0.001882565160 -706.247524960973 -0.000008646219 -706.247532745866 -0.000007784894 -706.247426414357 0.000106331509 -706.247426681455 -0.000000267098 -706.247426709198 -0.000000027742 -706.247426859278 -0.000000150081 -706.247426873770 -0.000000014492 -706.247426874148 -0.000000000378 -706.247426874173 -0.000000000025 -706.247426874159 0.000000000014 -706.247426874172 -0.000000000013 -706.247426874 17 7.037531796096e+02 -3.764762010158e+03 1.295906857062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.52227283e-01 1.10168175e+00 2.67668820e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000840405 -0.021878403 0.025186192 -0.004372979 0.016514755 -0.031771592 0.004080808 -0.010309994 0.000461105 -0.002453785 0.013834516 -0.012573625 -0.002537796 -0.004873838 0.012176791 0.001903063 -0.010168010 -0.003853208 -0.003268286 -0.000679259 -0.001038719 -0.000887454 -0.017633268 -0.006694505 0.008484713 0.004048494 0.000808452 -0.004008951 -0.007154269 -0.000221908 -0.002476366 0.009537897 0.000646339 0.006807413 0.016812355 0.001987509 0.015425217 -0.003054909 0.001179995 -0.001664917 0.012893153 -0.001547891 0.004524609 0.015862482 0.001592990 -0.021541217 -0.014136961 -0.001931279 0.002314580 -0.006543401 0.000211100 -0.003170278 -0.002762268 0.011293318 0.000462750 -0.006622869 0.000612640 -0.005295021 0.004102743 -0.000948367 0.005686326 0.004213073 0.000636652 0.006597546 -0.000351171 -0.000264069 -0.001548199 0.012568681 0.010150617 0.002674405 0.005438942 -0.001253249 0.005759721 -0.014640889 -0.006154767 -0.004002912 0.005194696 0.001074469 -0.008333397 -0.000212278 0.000235010 0.031771592 0.009020258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.263562492532 -706.263589081205 -0.000026588672 -706.263587406294 0.000001674910 -706.263589808433 -0.000002402139 -706.263589824347 -0.000000015914 -706.263589847804 -0.000000023457 -706.263589848426 -0.000000000623 -706.263589848484 -0.000000000058 -706.263589848506 -0.000000000022 -706.263589849 9 7.028439323062e+02 -3.737869757054e+03 1.283047013972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13240 0.85939 0.95035 0.91380 1.32211 1.12818 0.97157 0.51993 0.36434 0.26818 1.13239 0.85941 0.94790 0.92251 1.10473 1.34000 0.98087 0.34731 0.53023 0.27244 1.15977 0.83029 0.88815 0.75857 0.97557 1.12140 0.82348 -0.03500 0.19928 0.28299 1.17441 0.81390 0.73529 0.66910 0.91198 0.93649 0.71332 0.14279 0.19118 0.05921 1.17442 0.81392 0.73676 0.64505 0.92081 0.91557 0.72475 0.15101 0.15316 0.01263 1.17436 0.81376 0.75420 0.42001 0.92398 0.89596 0.77414 -0.09352 -0.20318 0.20963 1.17433 0.81376 0.75014 0.47703 0.89974 0.92533 0.78569 -0.08839 -0.20623 0.21083 1.17439 0.81376 0.75982 0.41988 0.87214 0.92509 0.76496 0.05031 0.04653 0.25667 1.17434 0.81376 0.75249 0.45761 0.91571 0.92180 0.77037 -0.13671 -0.10729 0.21427 1.17439 0.81399 0.75391 0.56588 0.92297 0.93805 0.75256 0.08142 0.16275 0.23152 1.17436 0.81399 0.75066 0.55528 0.92611 0.92664 0.76518 0.07955 0.14900 0.24548 1.17438 0.81400 0.75453 0.54637 0.92885 0.93755 0.74406 0.01825 0.15406 0.23033 1.17441 0.81413 0.75553 0.53671 0.94264 0.90984 0.75129 0.14568 -0.02497 0.23719 1.17441 0.81411 0.75401 0.54090 0.92028 0.93012 0.75500 0.02790 0.09705 0.23930 1.17440 0.81410 0.75523 0.52188 0.92473 0.93270 0.75579 -0.01030 0.07328 0.24048 1.17442 0.81416 0.76841 0.50566 0.95095 0.87852 0.75274 0.16230 0.14578 0.22195 0.51469 0.21176 0.51011 0.23108 0.51497 0.23930 0.51813 0.25722 0.51674 0.24540 0.51549 0.25128 0.48746 0.17116 0.51582 0.25314 0.48496 0.15958 0.51337 0.25533 0.51609 0.23832 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 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.430265 -0.437789 -0.004491 -0.347662 -0.248072 0.330653 0.257767 -0.083557 0.223638 -0.397435 -0.386254 -0.302396 -0.242457 -0.253098 -0.182293 -0.374886 0.273558 0.258809 0.245730 0.224648 0.237863 0.233232 0.341377 0.231040 0.355458 0.231291 0.245591 0.00000 -1.09981271e-01 1.58782395e+00 -2.18452941e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2795 4.0358 -0.0555 4.0459 -80.9414 -89.1022 -97.7719 -1.9836 0.4125 3.5289 8.3304 0.1696 -8.5001 -1.9836 0.4125 3.5289 2.4724 47.0236 -4.5749 -9.4958 25.2002 -9.6525 -21.7209 7.1399 -16.1094 -6.6649 -2292.9495 -1277.2437 -331.5480 -72.1570 -29.7566 2.4779 48.5608 0.6011 38.9877 -595.4027 -535.2558 -329.5091 15.5677 -14.1876 28.7159 0 -706.2635898 9.589E-9 2.831E-5 6.193484,0.1261296,-6.3196136,-1.4747893,0.3066512,2.6236275 C01 [X(C13H11N1O2)] -0.1099813 1.587824 -0.0218453 @ 0.000019983 0.000004721 0.000010032 0.000003390 0.000019873 0.000066806 -0.000031768 0.000010217 0.000012243 0.000054424 0.000009914 -0.000027686 0.000002271 -0.000022073 -0.000053877 -0.000014370 -0.000025559 0.000017777 -0.000036990 -0.000043727 0.000011379 0.000056975 0.000079040 -0.000021659 -0.000002393 -0.000024439 0.000013339 0.000022266 0.000037270 -0.000002833 0.000054505 0.000017444 -0.000005812 -0.000088211 0.000023255 -0.000010724 0.000009075 -0.000017876 0.000000528 -0.000044032 0.000002906 -0.000002599 0.000084108 0.000033359 0.000006561 -0.000008948 -0.000085677 -0.000025474 -0.000034724 -0.000002090 0.000007466 -0.000008747 -0.000012753 0.000013886 -0.000008186 -0.000001402 -0.000002230 -0.000004859 -0.000006948 0.000002672 0.000002269 -0.000005827 -0.000006385 -0.000003246 0.000005697 -0.000004529 0.000002881 0.000013878 -0.000006646 0.000004651 0.000001799 -0.000004201 -0.000015343 -0.000016761 0.000002403 -0.000017297 -0.000008251 0.000007119 0.000002316 0.000014012 0.000002442 202.1445999999999 AuxInfo=1/0/N:14,13,15,11,10,12,16,7,9,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27OON2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s3s5;s7s8;s6;s7;s9;s10;s11s13;s12;s3s15;s4;s5;s10;s11;s12;s13;s1;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000159140 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:14,13,15,11,10,12,16,7,9,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27OON2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s3s5;s7s8;s6;s7;s9;s10;s11s13;s12;s3s15;s4;s5;s10;s11;s12;s13;s1;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9398.inp" -scrdir="/scratch/" chk=000159140-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 000159140 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000143 0.000040 0.006014 0.002051 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.205301e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1045.7152066994 182 428 182 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 202.1445999999999 AuxInfo=1/0/N:14,13,15,11,10,12,16,7,9,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27OON2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s3s5;s7s8;s6;s7;s9;s10;s11s13;s12;s3s15;s4;s5;s10;s11;s12;s13;s1;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701356 0.000000 4.167773 3.195874 0.000000 1.486566 2.414813 3.735798 0.000000 2.473407 1.481918 2.443663 1.536737 0.000000 2.477373 3.096147 4.272640 1.519056 2.550094 0.000000 3.355279 3.501490 3.799840 2.554908 2.936281 1.427790 0.000000 3.196910 2.458564 1.366712 2.543789 1.518810 2.909838 2.520228 0.000000 3.577482 3.311038 2.465633 2.923378 2.560436 2.516832 1.486211 1.429032 0.000000 3.275791 4.101799 5.680126 2.536424 3.807736 1.411941 2.458722 4.316403 3.812849 0.000000 4.572262 4.709265 4.990710 3.847634 4.333335 2.450012 1.420942 3.816993 2.541616 2.813969 0.000000 4.788367 4.526566 2.831148 4.318276 3.835152 3.828597 2.562070 2.426750 1.420743 5.011435 3.037049 0.000000 4.515678 5.175895 6.533137 3.841201 4.966860 2.456043 2.849964 5.180735 4.336008 1.411124 2.446502 5.268932 0.000000 5.046660 5.424366 6.238456 4.350092 5.173726 2.831808 2.463521 4.974402 3.833846 2.440337 1.409363 4.441898 1.414921 0.000000 5.492479 4.968900 2.436755 5.122654 4.285727 4.960158 3.837809 2.768391 2.450261 6.247141 4.436941 1.409454 6.627941 5.843979 0.000000 5.201539 4.382702 1.363649 4.850194 3.703913 5.099571 4.285022 2.340778 2.801288 6.487902 5.215227 2.431143 7.131452 6.580586 1.413927 0.000000 2.049177 2.507555 4.563515 1.101451 2.148613 2.170313 3.428950 3.460803 3.934560 2.681191 4.595987 5.349144 4.076967 4.856622 6.134876 5.769672 0.000000 2.556056 2.136113 2.551390 2.164315 1.106657 3.473379 3.934335 2.145982 3.407012 4.664739 5.351695 4.540653 5.908319 6.189246 4.740585 3.895069 2.557706 0.000000 3.314638 4.353718 6.269562 2.720939 4.127845 2.165809 3.445514 4.941478 4.681238 1.095972 3.909902 5.960695 2.178822 3.436917 7.124492 7.215921 2.448610 4.823416 0.000000 5.418009 5.343310 5.148459 4.737927 4.983391 3.448506 2.187210 4.171823 2.775204 3.908698 1.095196 2.729338 3.430476 2.161432 4.076560 5.087730 5.558446 5.980699 5.004640 0.000000 5.424722 5.380068 3.925470 4.988306 4.742013 4.208703 2.815772 3.433506 2.190554 5.181951 2.755067 1.094651 5.149350 4.098591 2.168860 3.423873 6.008151 5.517120 6.212828 2.117977 0.000000 5.312322 6.055203 7.605692 4.714491 5.927991 3.447033 3.945125 6.247068 5.431135 2.179161 3.440238 6.343082 1.095168 2.182879 7.712141 8.225774 4.774256 6.832120 2.514132 4.333772 6.163777 0.000000 0.992348 4.153308 3.944117 2.035439 2.791430 2.578413 3.068309 3.016309 3.159406 3.492034 4.210684 4.188848 4.528326 4.822163 4.903933 4.773304 2.874322 2.960936 3.775902 4.940230 4.756158 5.393995 0.000000 6.105676 6.430138 7.153213 5.445515 6.235599 3.927194 3.452136 5.942332 4.712741 3.435367 2.173073 5.095248 2.181145 1.095429 6.488578 7.365162 5.932208 7.262246 4.346353 2.481574 4.551756 2.517104 5.832118 0.000000 4.429854 0.991571 2.933783 3.277872 2.016295 3.973235 4.150839 2.625082 3.649769 5.049532 5.334383 4.660207 6.062464 6.178555 4.836567 4.068161 3.431140 2.380614 5.342758 5.822393 5.590735 6.967384 4.806345 7.146107 0.000000 6.503519 6.025934 3.416579 6.193080 5.378901 5.949593 4.740234 3.862228 3.449253 7.183414 5.123512 2.184208 7.436923 6.519792 1.094442 2.180108 7.216855 5.802005 8.103755 4.567526 2.511197 8.500495 5.848873 7.036203 5.840639 0.000000 6.059382 5.139827 2.092208 5.783094 4.535527 6.152439 5.378903 3.315165 3.896345 7.550569 6.296779 3.435494 8.223302 7.669363 2.192128 1.095669 6.650605 4.535140 8.241796 6.116609 4.345169 9.317054 5.653118 8.436181 4.667590 2.532000 0.000000 C13H11NO2 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 0 202.1445999999999 AuxInfo=1/0/N:14,13,15,11,10,12,16,7,9,6,8,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27OON2CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s2s4;s4;s6;s3s5;s7s8;s6;s7;s9;s10;s11s13;s12;s3s15;s4;s5;s10;s11;s12;s13;s1;s14;s2;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8520440 0.4765196 0.3552712 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= 7021 NPrTT= 36415 LenC2= 6567 LenP2D= 22618. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.29D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -706.061399430242 -706.099121319103 -0.037721888860 -706.239563054112 -0.140441735009 -706.255601002304 -0.016037948192 -706.261504123298 -0.005903120994 -706.263634209094 -0.002130085796 -706.263653894913 -0.000019685818 -706.263661862069 -0.000007967156 -706.263595133429 0.000066728640 -706.263595253430 -0.000000120001 -706.263595409876 -0.000000156446 -706.263595623326 -0.000000213451 -706.263595639202 -0.000000015875 -706.263595639510 -0.000000000308 -706.263595639644 -0.000000000134 -706.263595639630 0.000000000014 -706.263595639627 0.000000000003 -706.263595640 17 7.028438676621e+02 -3.737869660727e+03 1.283046990726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854507. IVT= 120824 IEndB= 120824 NGot= 2818572288 MDV= 2679781934 LenX= 2679781934 LenY= 2679748369 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= 16653 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741773. 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= 16653 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= 8.40D-15 1.19D-09 XBig12= 5.48D+02 1.62D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 8.51D+01 1.40D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 5.12D-01 6.53D-02. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 2.36D-04 1.11D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 6.28D-08 1.68D-05. 8 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 5.96D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 1.97D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 398 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.427 -2.733 157.423 -6.298 1.453 80.629 424.453 -4.547 334.808 -17.749 2.669 134.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1191.800S Fri Sep 1 19:55:50 2017 -18.76325 -18.76295 -14.01063 -9.95758 -9.95394 -9.95221 -9.94670 -9.94037 -9.93465 -9.93234 -9.92919 -9.92341 -9.91879 -9.91810 -9.91694 -9.91441 -0.93606 -0.92333 -0.87669 -0.79852 -0.75064 -0.73423 -0.70333 -0.67957 -0.66179 -0.59770 -0.59191 -0.56864 -0.54453 -0.51909 -0.49036 -0.47485 -0.46013 -0.44573 -0.44172 -0.41663 -0.40837 -0.39952 -0.39255 -0.38299 -0.37855 -0.36863 -0.35819 -0.34587 -0.33804 -0.32336 -0.31454 -0.29305 -0.28360 -0.27886 -0.25881 -0.23947 -0.22882 -0.22298 -0.21535 -0.21112 -0.08800 -0.07656 -0.04940 -0.02231 0.03488 0.06023 0.06899 0.08189 0.09459 0.10120 0.11890 0.12284 0.12403 0.12564 0.13408 0.13726 0.15418 0.16855 0.17129 0.18494 0.18633 0.19860 0.20497 0.21472 0.22200 0.22746 0.24424 0.25134 0.25987 0.26286 0.27213 0.27715 0.29655 0.30108 0.30977 0.32356 0.32644 0.33088 0.34261 0.34932 0.35386 0.35645 0.36383 0.36725 0.37421 0.37913 0.38633 0.39201 0.39970 0.40291 0.41875 0.42171 0.43065 0.44770 0.45237 0.46004 0.47265 0.48475 0.50234 0.52170 0.52839 0.54462 0.54768 0.56991 0.57905 0.59715 0.60880 0.61441 0.63754 0.64518 0.64778 0.66141 0.68870 0.69208 0.72391 0.74728 0.76412 0.80428 0.80993 0.82006 0.83425 0.87074 0.89798 0.91335 0.92079 0.93483 0.94157 0.95562 0.97329 0.98938 1.00354 1.01221 1.03187 1.07914 1.08254 1.11562 1.14583 1.15299 1.17145 1.20062 1.22110 1.25524 1.26806 1.30641 1.39745 1.40070 1.45204 1.48432 1.70768 1.76354 22.28200 22.43652 22.49460 22.55437 22.57169 22.59266 22.62276 22.66518 22.67725 22.69997 22.70914 22.74828 22.78699 31.53293 41.51596 41.52201 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 O N C C C C C C C C C C C C C H H H H H H H H H H H -0.430240 -0.437801 -0.004491 -0.347852 -0.247980 0.330615 0.257786 -0.083524 0.223661 -0.397406 -0.386234 -0.302426 -0.242458 -0.253090 -0.182282 -0.374880 0.273587 0.258818 0.245715 0.224638 0.237861 0.233230 0.341383 0.231035 0.355456 0.231288 0.245590 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.088857 -0.082345 -0.004491 -0.074265 0.010838 0.330615 0.257786 -0.083524 0.223661 -0.151690 -0.161596 -0.064565 -0.009228 -0.022055 0.049006 -0.129290 0.00000 -8.96518875e-02 1.58907656e+00 2.18826035e-02 2.18426917e+02 -2.73285857e+00 1.57422758e+02 -6.29795131e+00 1.45294043e+00 8.06286672e+01 -14.9004 -8.7805 -3.1627 -0.0007 0.0003 0.0005 53.6009 74.2539 115.4604 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 53.5750 74.2529 115.4597 116.5133 200.9170 206.0501 233.1912 273.9415 315.9683 327.5717 346.8004 385.9959 414.8758 440.1482 442.6834 503.0770 503.7285 563.7487 574.1222 606.7560 616.0930 689.0232 707.9291 755.8335 765.7241 788.9008 809.2518 824.6112 856.9715 879.4357 932.1859 934.0457 955.1290 963.5688 983.7661 984.1167 992.4781 1024.5593 1048.1927 1057.1167 1087.8118 1131.9967 1165.9870 1178.5106 1191.9465 1204.6962 1224.2617 1231.8750 1271.4582 1295.8618 1306.0005 1324.9758 1347.5612 1351.8630 1369.0746 1383.6192 1418.4432 1432.9545 1457.8850 1488.8767 1549.8023 1580.6060 1588.9494 1614.3046 3022.8844 3076.1325 3127.8251 3133.1540 3135.4214 3144.8798 3149.9981 3166.1026 3169.0701 3542.7813 3558.2787 5.4123 4.7376 4.7623 4.9483 5.4915 4.5132 4.6114 1.1537 4.0904 4.3228 1.1768 7.2303 4.1953 4.1159 4.8518 4.4511 5.0769 3.8470 3.6353 4.5893 6.4459 5.5859 5.1895 3.7891 1.4193 2.0830 4.0960 2.2309 4.2132 1.4851 4.3356 1.5352 1.4898 5.1526 3.9238 1.6939 1.3424 2.7033 2.0581 2.3139 2.4628 1.4364 1.1844 1.0820 1.5938 1.4088 1.4450 1.8905 1.5427 2.3142 2.0809 3.0123 1.3149 1.6564 1.6988 3.3192 2.9228 2.1289 2.8023 2.8598 5.3108 6.0881 7.1915 6.4322 1.0851 1.0866 1.0852 1.0874 1.0894 1.0921 1.0931 1.1007 1.0997 1.0664 1.0663 0.0092 0.0154 0.0374 0.0396 0.1306 0.1129 0.1477 0.0510 0.2406 0.2733 0.0834 0.6347 0.4255 0.4698 0.5602 0.6637 0.7590 0.7203 0.7060 0.9955 1.4415 1.5625 1.5323 1.2754 0.4903 0.7638 1.5804 0.8938 1.8230 0.6767 2.2198 0.7891 0.8007 2.8187 2.2374 0.9666 0.7791 1.6719 1.3323 1.5235 1.7171 1.0845 0.9487 0.8854 1.3341 1.2046 1.2760 1.6903 1.4694 2.2896 2.0911 3.1157 1.4068 1.7836 1.8760 3.7438 3.4648 2.5756 3.5092 3.7351 7.5155 8.9615 10.6977 9.8760 5.8421 6.0580 6.2555 6.2896 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