Gaussian 09 GINC-KIMIK2030 CBGUSER 000138409 EM64L-G09RevD.01 12-Jul-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 192.1298999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,9,8,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s4;s2s3s9;s8;s8;s11;s12;s13s14;s5;s6;s6;s3;s9;s9;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15030.inp" -scrdir="/scratch/" chk=000138409.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 000138409 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 11 11 12 12 13 13 14 14 15 7 10 5 10 19 7 9 22 6 7 16 8 17 18 11 12 10 20 21 13 23 14 24 15 25 15 26 27 1.2299 1.229 1.4547 1.3818 1.0155 1.3817 1.4471 1.0155 1.521 1.5181 1.0975 1.5065 1.0972 1.0986 1.3876 1.3875 1.5081 1.0931 1.0929 1.3948 1.0863 1.3949 1.0864 1.3949 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 7 7 9 3 3 3 6 6 7 5 5 5 8 8 17 1 1 4 6 6 11 4 4 4 10 10 20 2 2 3 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 19 19 9 22 22 6 7 16 7 16 16 8 17 18 17 18 18 4 5 5 11 12 12 10 20 21 20 21 21 3 9 9 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 123.3235 117.9006 117.7311 122.6598 117.7861 118.0892 112.5481 108.7507 105.741 111.8432 111.0974 106.5015 111.8664 111.8398 110.1461 109.2827 108.5325 104.8955 123.3772 121.9753 114.4372 119.4735 119.4667 121.0598 109.2683 107.8954 109.3062 109.8197 110.3313 110.1749 123.6436 122.1288 113.9753 119.4646 121.1568 119.3785 119.4722 121.1169 119.4107 120.0121 120.001 119.9869 120.0021 120.0077 119.9902 119.9892 120.0105 120.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 19 19 19 5 5 19 19 9 9 22 22 7 7 7 22 22 22 3 3 3 7 7 7 16 16 16 3 3 6 6 16 16 5 5 17 17 18 18 6 6 12 12 6 6 11 11 4 4 20 20 21 21 8 8 23 23 8 8 24 24 11 11 25 25 12 12 26 26 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 10 10 10 10 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 6 7 16 6 7 16 2 9 2 9 1 5 1 5 10 20 21 10 20 21 8 17 18 8 17 18 8 17 18 1 4 1 4 1 4 11 12 11 12 11 12 13 23 13 23 14 24 14 24 2 3 2 3 2 3 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 27 79.6008 -44.8981 -158.9353 -88.4271 147.074 33.0368 -163.9887 10.3394 4.0581 178.3862 -163.0314 11.784 2.8815 177.6969 -46.7299 -166.0915 74.0978 147.3976 28.036 -91.7747 77.7661 -45.2026 -161.4348 -159.4543 77.5771 -38.6551 -40.5957 -163.5644 80.2034 -152.7789 32.3248 82.307 -92.5894 -39.2404 145.8633 -90.0139 89.9946 34.3938 -145.5976 148.2543 -31.7372 -179.9955 -0.0723 -0.0042 179.919 -179.9995 -0.1586 0.0092 179.8501 -151.4786 34.0969 -33.3144 152.2611 88.3205 -86.104 -0.0067 179.9854 -179.9312 0.0609 -0.0033 179.9498 -179.847 0.1062 0.0124 -179.989 -179.9797 0.0189 -0.0074 179.994 -179.9606 0.0409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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= 6555 NPrTT= 33762 LenC2= 6056 LenP2D= 20786. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.95D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00346 0.00495 0.00537 0.00914 0.01319 0.01420 0.01649 0.02154 0.02157 0.02158 0.02161 0.02181 0.02222 0.02234 0.02249 0.02657 0.03599 0.04085 0.04445 0.05310 0.05737 0.05805 0.06310 0.06863 0.08905 0.10687 0.11769 0.13097 0.15824 0.15965 0.15993 0.15998 0.16000 0.16012 0.16212 0.17177 0.19517 0.21982 0.21998 0.22307 0.22521 0.23153 0.23882 0.24879 0.25071 0.26384 0.29293 0.29711 0.31390 0.33291 0.33938 0.34104 0.34345 0.34590 0.34732 0.35256 0.35265 0.35271 0.35282 0.35483 0.35875 0.38214 0.42355 0.42868 0.45111 0.45235 0.45976 0.46226 0.46512 0.47257 0.47573 0.49394 0.85296 0.91598 RFO step: Lambda=-7.60987870D-09. 1 2 0.00040672 0.00000012 0.00000035 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.39634 2.39336 2.78837 2.60085 1.94029 2.60443 2.78089 1.93615 2.94658 2.91137 2.10267 2.87453 2.08889 2.08600 2.68234 2.68410 2.89643 2.09682 2.08599 2.67338 2.07395 2.66825 2.07411 2.67024 2.07051 2.67451 2.07076 2.07032 2.22325 2.03087 2.02441 2.20910 2.00705 2.06311 1.92953 1.97467 1.91378 1.91960 1.87225 1.84966 1.95624 1.88861 1.85681 1.93483 1.94737 1.87606 2.13399 2.10921 2.03989 2.11206 2.10288 2.06793 1.99244 1.94320 1.92022 1.87378 1.86114 1.86703 2.15138 2.10236 2.02939 2.10937 2.08503 2.08857 2.10872 2.08440 2.08995 2.09577 2.09165 2.09576 2.09731 2.09217 2.09369 2.08726 2.09835 2.09756 2.53017 0.36837 -1.69225 -0.71981 -2.88161 1.34096 3.04754 -0.08245 0.01399 -3.11600 3.04877 -0.07797 0.00473 -3.12200 0.36779 -1.75723 2.45917 -2.87415 1.28401 -0.78277 1.08174 -1.05708 -3.06854 -3.00828 1.13608 -0.87538 -1.00425 3.14011 1.12866 2.88025 -0.27598 0.71301 -2.44321 -1.30533 1.82163 -1.74003 1.37399 0.37234 -2.79683 2.46273 -0.70644 3.11158 -0.05224 -0.00298 3.11638 -3.11227 0.04517 0.00244 -3.12330 2.87535 -0.27750 -1.24503 1.88530 0.75110 -2.40176 -0.00055 3.13753 -3.11987 0.01822 0.00163 -3.13400 3.12732 -0.00831 0.00466 3.13960 -3.13342 0.00152 -0.00520 -3.14014 3.13043 -0.00451 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 0.00006 -0.00002 0.00005 0.00002 -0.00001 0.00001 0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00006 0.00001 -0.00007 0.00007 0.00003 -0.00003 -0.00005 0.00004 -0.00011 0.00010 0.00006 0.00007 -0.00004 0.00001 0.00000 0.00003 -0.00008 -0.00006 0.00014 -0.00008 -0.00003 0.00002 0.00001 -0.00002 -0.00004 -0.00005 0.00005 -0.00001 0.00008 -0.00003 0.00007 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00066 0.00086 0.00079 0.00031 0.00052 0.00045 -0.00027 -0.00025 0.00008 0.00010 0.00021 0.00026 -0.00010 -0.00005 0.00037 0.00036 0.00031 0.00069 0.00068 0.00063 -0.00015 -0.00017 -0.00007 -0.00032 -0.00034 -0.00024 -0.00025 -0.00026 -0.00016 -0.00077 -0.00083 -0.00061 -0.00067 -0.00071 -0.00077 0.00043 0.00048 0.00043 0.00048 0.00036 0.00040 0.00003 -0.00004 -0.00002 -0.00008 -0.00003 -0.00003 0.00001 0.00002 -0.00037 -0.00039 -0.00040 -0.00042 -0.00029 -0.00031 0.00001 -0.00003 0.00007 0.00004 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00005 -0.00004 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00004 0.00008 0.00008 0.00008 -0.00002 0.00004 -0.00006 -0.00001 0.00021 0.00026 -0.00014 -0.00008 -0.00018 -0.00019 -0.00016 0.00017 0.00017 0.00019 0.00000 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00004 -0.00002 -0.00012 -0.00018 -0.00015 -0.00021 -0.00014 -0.00019 -0.00010 -0.00005 -0.00007 -0.00002 -0.00007 -0.00003 0.00002 0.00000 -0.00002 -0.00005 0.00001 -0.00004 0.00005 0.00001 0.00008 0.00002 0.00011 0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00005 0.00000 0.00002 -0.00006 -0.00005 -0.00005 0.00007 -0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00009 -0.00002 -0.00002 0.00003 0.00004 0.00001 -0.00007 0.00003 -0.00012 0.00009 0.00007 0.00010 -0.00004 -0.00003 0.00001 0.00001 -0.00008 -0.00004 0.00014 -0.00011 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00007 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00070 0.00090 0.00083 0.00040 0.00059 0.00053 -0.00028 -0.00020 0.00001 0.00009 0.00041 0.00052 -0.00024 -0.00013 0.00019 0.00017 0.00015 0.00086 0.00084 0.00082 -0.00016 -0.00021 -0.00009 -0.00033 -0.00038 -0.00026 -0.00025 -0.00031 -0.00019 -0.00089 -0.00100 -0.00076 -0.00087 -0.00085 -0.00096 0.00033 0.00042 0.00036 0.00045 0.00028 0.00037 0.00005 -0.00004 -0.00004 -0.00013 -0.00003 -0.00007 0.00006 0.00002 -0.00030 -0.00037 -0.00029 -0.00037 -0.00024 -0.00032 0.00000 -0.00003 0.00009 0.00006 -0.00005 -0.00001 -0.00001 0.00003 0.00001 -0.00003 0.00004 0.00000 0.00001 0.00006 -0.00003 0.00001 2.39628 2.39331 2.78832 2.60092 1.94029 2.60448 2.78088 1.93614 2.94658 2.91148 2.10268 2.87452 2.08889 2.08599 2.68234 2.68409 2.89643 2.09681 2.08598 2.67338 2.07396 2.66826 2.07411 2.67024 2.07051 2.67451 2.07076 2.07032 2.22317 2.03096 2.02438 2.20907 2.00708 2.06315 1.92955 1.97459 1.91380 1.91949 1.87234 1.84973 1.95634 1.88858 1.85679 1.93484 1.94738 1.87599 2.13395 2.10935 2.03979 2.11205 2.10289 2.06793 1.99242 1.94320 1.92019 1.87381 1.86114 1.86707 2.15135 2.10243 2.02935 2.10936 2.08505 2.08856 2.10872 2.08441 2.08995 2.09577 2.09166 2.09575 2.09731 2.09218 2.09368 2.08726 2.09834 2.09756 2.53087 0.36927 -1.69142 -0.71941 -2.88102 1.34149 3.04725 -0.08265 0.01400 -3.11590 3.04918 -0.07745 0.00450 -3.12213 0.36799 -1.75706 2.45932 -2.87329 1.28485 -0.78195 1.08159 -1.05730 -3.06863 -3.00861 1.13569 -0.87564 -1.00450 3.13980 1.12847 2.87936 -0.27698 0.71225 -2.44409 -1.30618 1.82067 -1.73970 1.37442 0.37270 -2.79637 2.46301 -0.70606 3.11164 -0.05228 -0.00302 3.11625 -3.11230 0.04511 0.00250 -3.12328 2.87505 -0.27788 -1.24532 1.88493 0.75085 -2.40208 -0.00055 3.13750 -3.11978 0.01828 0.00158 -3.13401 3.12731 -0.00828 0.00467 3.13957 -3.13338 0.00152 -0.00518 -3.14009 3.13040 -0.00450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.002309 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.718629e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 9 9 9 11 11 12 12 13 13 14 14 15 7 10 5 10 19 7 9 22 6 7 16 8 17 18 11 12 10 20 21 13 23 14 24 15 25 15 26 27 1.2681 1.2665 1.4755 1.3763 1.0268 1.3782 1.4716 1.0246 1.5593 1.5406 1.1127 1.5211 1.1054 1.1039 1.4194 1.4204 1.5327 1.1096 1.1039 1.4147 1.0975 1.412 1.0976 1.413 1.0957 1.4153 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 10 7 7 9 3 3 3 6 6 7 5 5 5 8 8 17 1 1 4 6 6 11 4 4 4 10 10 20 2 2 3 8 8 13 8 8 14 11 11 15 12 12 15 13 13 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 19 19 9 22 22 6 7 16 7 16 16 8 17 18 17 18 18 4 5 5 11 12 12 10 20 21 20 21 21 3 9 9 13 23 23 14 24 24 15 25 25 15 26 26 14 27 27 127.3831 116.3603 115.99 126.5719 114.9953 118.2075 110.5542 113.1401 109.6514 109.9852 107.2718 105.9777 112.0843 108.2096 106.3875 110.8577 111.5759 107.4905 122.2685 120.8487 116.8773 121.0119 120.4862 118.4836 114.1586 111.3369 110.0204 107.3597 106.6357 106.9732 123.2648 120.4563 116.2755 120.8577 119.4636 119.6665 120.8208 119.4276 119.7453 120.0787 119.8428 120.0782 120.1672 119.8724 119.9595 119.5911 120.2266 120.1812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 19 19 19 5 5 19 19 9 9 22 22 7 7 7 22 22 22 3 3 3 7 7 7 16 16 16 3 3 6 6 16 16 5 5 17 17 18 18 6 6 12 12 6 6 11 11 4 4 20 20 21 21 8 8 23 23 8 8 24 24 11 11 25 25 12 12 26 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 10 10 10 10 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 6 7 16 6 7 16 2 9 2 9 1 5 1 5 10 20 21 10 20 21 8 17 18 8 17 18 8 17 18 1 4 1 4 1 4 11 12 11 12 11 12 13 23 13 23 14 24 14 24 2 3 2 3 2 3 15 25 15 25 15 26 15 26 14 27 14 27 13 27 13 144.9681 21.1061 -96.9587 -41.242 -165.1041 76.8311 174.611 -4.7239 0.8013 -178.5335 174.6814 -4.4674 0.2713 -178.8775 21.073 -100.682 140.9003 -164.6765 73.5684 -44.8493 61.9793 -60.5664 -175.8142 -172.3619 65.0924 -50.1554 -57.5393 179.915 64.6672 165.0259 -15.8125 40.8525 -139.9858 -74.79 104.3717 -99.6962 78.7241 21.3333 -160.2464 141.1039 -40.4758 178.2806 -2.9932 -0.1707 178.5556 -178.32 2.5883 0.1396 -178.952 164.7454 -15.8998 -71.335 108.0199 43.0346 -137.6106 -0.0316 179.7674 -178.7553 1.0437 0.0937 -179.565 179.1825 -0.4762 0.2668 179.8858 -179.5318 0.0873 -0.2977 -179.917 179.3606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:15,13,14,11,12,6,9,8,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s4;s2s3s9;s8;s8;s11;s12;s13s14;s5;s6;s6;s3;s9;s9;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328195 0.000000 3.534914 2.302475 0.000000 2.300323 3.523245 2.662971 0.000000 2.407233 3.620095 1.454689 2.439148 0.000000 3.188907 4.244492 2.475133 3.284574 1.520964 0.000000 1.229867 4.111023 2.416742 1.381718 1.518135 2.517200 0.000000 4.393121 4.900382 3.151570 4.685395 2.507894 1.506469 3.825692 0.000000 3.604679 2.399230 2.424290 1.447074 2.808150 3.363526 2.482171 4.635120 0.000000 4.112321 1.229005 1.381760 2.410134 2.496770 3.247148 2.889260 4.135365 1.508113 0.000000 5.521074 4.608416 3.382326 5.361986 3.323567 2.500343 4.748327 1.387557 4.954358 4.174955 0.000000 4.722164 6.175274 4.216876 5.583960 3.323274 2.500221 4.489378 1.387513 5.792091 5.350033 2.416011 0.000000 6.699712 5.722198 4.573378 6.711115 4.547367 3.782017 6.015133 2.403077 6.317792 5.427110 1.394809 2.789627 0.000000 6.058353 7.045559 5.220904 6.889806 4.547207 3.782033 5.812954 2.403174 6.994115 6.375442 2.789790 1.394858 2.415930 0.000000 6.928138 6.851676 5.368944 7.375662 5.049298 4.281499 6.465730 2.775029 7.218190 6.408012 2.416098 2.416059 1.394891 1.394937 0.000000 2.579001 4.345895 2.046159 3.263121 1.097467 2.172429 2.110841 2.639128 3.807939 3.321550 3.542222 3.053786 4.536216 4.166045 4.794026 0.000000 3.784040 3.841880 2.664368 3.251339 2.181437 1.097157 2.936882 2.136546 2.929234 2.972353 2.641443 3.332494 4.005013 4.491011 4.757915 3.080187 0.000000 2.894857 5.178322 3.396116 3.507612 2.161329 1.098632 2.617590 2.128036 3.881477 4.099667 3.335822 2.616579 4.489240 3.984103 4.746361 2.648968 1.740817 0.000000 4.311282 2.539150 1.015504 3.652310 2.128353 3.004187 3.299099 3.208273 3.357042 2.060673 3.170414 4.194257 4.144549 4.971666 4.950829 2.300878 3.283463 4.002377 0.000000 4.363618 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1.68950 22.29717 22.38348 22.46370 22.53564 22.55482 22.57450 22.60376 22.64989 22.68261 22.69768 22.79953 31.43242 31.49822 41.54446 41.55737 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 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13245 0.85924 0.97118 0.84027 1.28183 1.05429 1.06822 0.43922 0.20546 0.37291 1.13246 0.85924 0.97221 0.83653 1.20971 1.05301 1.14099 0.40856 0.21286 0.40020 1.15913 0.83118 0.82385 0.69023 1.04820 0.99146 1.09065 0.27203 0.10974 0.32222 1.15912 0.83120 0.82561 0.67623 1.00288 0.98486 1.14373 0.20438 0.10028 0.40318 1.17429 0.81401 0.73955 0.57182 0.91086 0.79337 0.93041 0.09458 0.01859 0.17206 1.17420 0.81405 0.72346 0.69461 0.87800 0.95148 0.87957 0.07330 0.26744 0.12302 1.17448 0.81402 0.79299 0.20324 0.87327 0.87941 0.75801 0.14756 0.06105 0.15715 1.17434 0.81388 0.75695 0.35587 0.89798 0.93187 0.78420 -0.14874 -0.23712 0.17166 1.17422 0.81419 0.73911 0.63601 0.96527 0.79552 0.93007 0.22947 0.04861 0.15759 1.17448 0.81420 0.79493 0.18668 0.82611 0.87796 0.81013 0.14123 0.05469 0.15347 1.17434 0.81399 0.75228 0.53226 0.92437 0.93290 0.78475 0.13446 0.13067 0.24333 1.17434 0.81401 0.75194 0.53567 0.91640 0.94254 0.78261 0.06992 0.20872 0.22800 1.17438 0.81410 0.75664 0.50829 0.91314 0.94481 0.76628 0.00475 0.13728 0.21641 1.17439 0.81411 0.75695 0.50530 0.92166 0.93428 0.76768 0.07432 0.05023 0.23067 1.17438 0.81414 0.75561 0.51832 0.93219 0.91894 0.77527 0.14666 -0.02126 0.22847 0.51472 0.20114 0.51674 0.26125 0.51327 0.23420 0.49305 0.16748 0.51240 0.22488 0.51651 0.23068 0.49352 0.17474 0.51991 0.22377 0.51965 0.22674 0.52043 0.24396 0.52038 0.24541 0.52011 0.24347 -1.1356 0.1157 -1.3578 1.7739 -75.9878 -105.9580 -85.9286 2.4208 -9.4954 -0.0404 13.3037 -16.6666 3.3629 2.4208 -9.4954 -0.0404 19.8977 2.7426 6.5321 -67.7611 11.3363 -9.9970 13.8538 -1.7193 -8.2047 -1.7743 -2904.2859 -1251.4436 -230.5286 62.9882 -131.0194 24.8015 -1.8266 19.6264 -5.4454 -809.0761 -635.6495 -214.5642 6.8722 -20.0073 -3.7326 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 0 192.1298999999999 AuxInfo=1/0/N:15,13,14,11,12,6,9,8,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s4;s2s3s9;s8;s8;s11;s12;s13s14;s5;s6;s6;s3;s9;s9;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493373 0.000000 3.682008 2.326048 0.000000 2.318114 3.678957 2.769398 0.000000 2.446458 3.710882 1.475542 2.488536 0.000000 2.887592 4.762592 2.494811 3.699949 1.559262 0.000000 1.268090 4.232197 2.517432 1.378208 1.540630 2.539076 0.000000 4.321937 5.135337 3.014001 4.972257 2.555119 1.521134 3.897678 0.000000 3.696867 2.433354 2.472079 1.471581 2.959440 4.322268 2.545951 5.306532 0.000000 4.233984 1.266509 1.376310 2.522103 2.556838 3.756860 2.969641 4.383053 1.532724 0.000000 5.427389 5.081669 3.398553 5.723051 3.495400 2.559981 4.853445 1.419435 5.806552 4.629547 0.000000 4.895927 6.035860 3.929699 5.771530 3.300239 2.554118 4.617275 1.420362 6.137109 5.280840 2.440331 0.000000 6.726500 5.931033 4.500759 7.003929 4.704691 3.862276 6.148007 2.464963 6.963437 5.669919 1.414690 2.822628 0.000000 6.302066 6.766515 4.912974 7.041337 4.558937 3.855704 5.960493 2.462963 7.239869 6.212279 2.820953 1.411977 2.444337 0.000000 7.101507 6.721446 5.155299 7.583943 5.143092 4.371720 6.620467 2.850930 7.607661 6.383958 2.449850 2.450546 1.413033 1.415289 0.000000 2.820320 4.210624 2.125927 3.067422 1.112685 2.167857 2.134325 2.750850 3.475769 3.127747 3.876667 2.991006 4.875272 4.201998 5.011004 0.000000 3.147445 4.730636 2.730434 3.753867 2.174952 1.105392 2.798077 2.175568 4.360276 3.807354 2.684650 3.448165 4.088812 4.624414 4.883858 3.075435 0.000000 2.485604 5.700811 3.413941 3.981680 2.149659 1.103863 2.645716 2.183415 4.890833 4.597988 3.397723 2.765948 4.593220 4.144083 4.894551 2.476329 1.781534 0.000000 4.509761 2.524650 1.026759 3.791515 2.139356 2.665122 3.436306 2.647424 3.398607 2.046211 2.695497 3.573017 3.637842 4.327878 4.357297 2.611725 2.900906 3.706556 0.000000 4.237233 2.802192 3.093423 2.141254 3.529308 5.030570 3.160449 5.906934 1.109589 2.143665 6.485935 6.543018 7.541272 7.588714 8.041319 3.728600 5.246571 5.536342 3.954422 0.000000 4.397070 2.612693 3.257539 2.120449 3.879171 5.086650 3.348888 6.103678 1.103856 2.129900 6.447812 7.057779 7.622885 8.144232 8.398064 4.521384 4.916005 5.682351 4.089692 1.778988 0.000000 2.492296 4.513367 3.788911 1.024565 3.404500 4.487497 2.035315 5.851926 2.154203 3.446618 6.642767 6.627030 7.955500 7.939931 8.532529 3.921548 4.470411 4.597994 4.807493 2.631180 2.451443 0.000000 5.463062 4.751067 3.329836 5.538227 3.645078 2.765591 4.828332 2.179854 5.563452 4.386790 1.097489 3.436369 2.177787 3.918261 3.441529 4.292289 2.450222 3.696194 2.687907 6.370571 6.038810 6.421851 0.000000 4.478643 6.434090 4.240318 5.623137 3.301314 2.754767 4.393294 2.180365 6.158133 5.539208 3.436106 1.097573 3.920108 2.176269 3.442976 2.750272 3.786563 2.594180 4.121225 6.468206 7.146425 6.389232 4.344971 0.000000 7.599322 6.243355 5.138686 7.708627 5.547148 4.736781 6.960710 3.453857 7.547314 6.171117 2.178185 3.918272 1.095667 3.439233 2.179224 5.814518 4.779157 5.529264 4.207513 8.161630 8.098735 8.663472 2.503183 5.015731 0.000000 6.924795 7.608364 5.773937 7.772079 5.329104 4.729160 6.667245 3.452622 7.999688 7.041599 3.916722 2.176172 3.438186 1.095798 2.180090 4.792734 5.581855 4.859184 5.244328 8.242890 8.958947 8.641140 5.013978 2.502332 4.346411 0.000000 8.182684 7.533380 6.134749 8.628575 6.199731 5.467260 7.691852 3.946493 8.581226 7.305848 3.443900 3.443587 2.180730 2.182277 1.095565 6.014984 5.960180 5.970752 5.284396 8.969205 9.362575 9.589339 4.347222 4.347513 2.513691 2.513303 0.000000 1.0639440 0.3528537 0.2869761 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= 171 171 171 171 171 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 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= 6555 NPrTT= 33762 LenC2= 6019 LenP2D= 20486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.140310583091 -684.988557941419 0.151752641672 -685.345750478904 -0.357192537486 -685.382118151566 -0.036367672661 -685.452241289291 -0.070123137726 -685.457367018777 -0.005125729486 -685.457660369836 -0.000293351059 -685.457752091321 -0.000091721485 -685.457757912795 -0.000005821474 -685.457574542296 0.000183370500 -685.457574630569 -0.000000088274 -685.457574836885 -0.000000206315 -685.457574952929 -0.000000116044 -685.457574979253 -0.000000026324 -685.457574982060 -0.000000002807 -685.457574982087 -0.000000000027 -685.457574982137 -0.000000000050 -685.457574982121 0.000000000016 -685.457574982 18 6.831822268588e+02 -3.518613365614e+03 1.190138151172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.46775415e-01 4.55173269e-02 -5.34207036e-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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002555397 0.050056982 0.010777993 0.009042941 -0.051150017 0.010917777 0.002841353 -0.010396476 0.003999880 0.003163413 0.014125573 0.003347502 0.011660233 -0.003075847 0.015578608 -0.012032846 0.009546751 -0.015509106 0.004444887 -0.028726166 -0.017066198 0.026312464 0.004530552 -0.010361596 0.008607504 0.008025318 0.005665860 -0.018764106 0.024533138 -0.008864638 -0.003514064 -0.015488675 0.000288902 -0.009022789 0.012120270 0.005236601 -0.004311890 -0.012559773 0.000658533 -0.007672855 0.009445538 0.003952533 -0.012524764 -0.003630448 0.003341026 -0.004093238 0.007357914 -0.001317247 0.006031407 -0.005417055 -0.000844201 0.002254201 0.006671251 0.001526590 -0.002571453 -0.006174100 0.003063279 0.001088170 -0.007857238 -0.002518158 -0.003031819 -0.007693344 -0.010820635 0.003474020 0.006551125 -0.000074985 0.005454230 -0.003460968 -0.002739161 0.003753144 0.005922163 -0.001048205 -0.002250049 -0.006370975 -0.000168278 -0.004501603 0.004689522 0.001523022 -0.006391887 -0.001575015 0.001454302 0.051150017 0.011988952 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.475827815179 -685.475839963581 -0.000012148402 -685.475839725694 0.000000237887 -685.475840026711 -0.000000301016 -685.475840053788 -0.000000027077 -685.475840056551 -0.000000002763 -685.475840056805 -0.000000000255 -685.475840056830 -0.000000000025 -685.475840056853 -0.000000000023 -685.475840057 9 6.821574193683e+02 -3.474685158675e+03 1.168821875081e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 V V V V V V V V V V V V V -18.746870 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13252 0.85918 0.97296 0.86100 1.30674 1.02700 1.04234 0.46024 0.24324 0.36022 1.13253 0.85918 0.97386 0.85785 1.30984 1.02642 1.03826 0.45766 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0.75562 0.53551 0.89210 0.87643 0.83336 0.16808 0.05060 0.13584 0.51050 0.22403 0.51093 0.26067 0.50539 0.23005 0.48517 0.16286 0.50748 0.23525 0.50765 0.23046 0.48848 0.17658 0.51540 0.23464 0.51545 0.24495 0.51559 0.25314 0.51572 0.25549 0.51539 0.25194 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 N C C C C C C C C C C C H H H H H H H H H H H H -0.265444 -0.261602 -0.365916 -0.347459 -0.141773 -0.595311 0.175960 0.469740 -0.458023 0.159850 -0.428704 -0.397116 -0.228322 -0.226525 -0.236141 0.265476 0.228403 0.264568 0.351964 0.257272 0.261884 0.334941 0.249960 0.239597 0.231269 0.228789 0.232663 0.00000 -1.80694291e-01 2.27010897e-01 2.71082775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4593 0.5770 0.6890 1.0093 -70.5964 -106.9831 -87.8946 4.6173 -2.9553 10.3361 17.8950 -18.4917 0.5968 4.6173 -2.9553 10.3361 62.1470 19.2257 33.2638 -58.2183 -3.6473 25.4157 0.5806 -0.8883 13.6425 6.1414 -3071.1241 -1214.4247 -357.0621 102.2714 -49.0693 44.1198 156.4750 100.3103 91.5962 -839.0809 -649.6978 -241.0299 77.3916 36.3436 -14.7763 0 -685.4758401 5.385E-9 1.308E-5 13.3044626,-13.7481456,0.443683,3.4328813,-2.1971672,7.6846708 C01 [X(C11H12N2O2)] -0.1806943 0.2270109 0.2710828 @ 0.000007844 -0.000024941 0.000022225 -0.000002814 0.000026330 -0.000005406 -0.000027818 0.000028083 -0.000007890 0.000015664 -0.000000434 0.000036666 -0.000007264 -0.000017720 0.000029372 -0.000003606 0.000001286 0.000005524 -0.000012892 0.000049624 -0.000032393 -0.000002587 -0.000004731 -0.000000660 -0.000006124 0.000009768 -0.000005480 0.000031118 -0.000031934 -0.000000746 0.000005627 0.000003446 -0.000003829 -0.000002708 -0.000002245 -0.000006016 0.000001672 -0.000003109 -0.000008876 -0.000002612 -0.000007723 0.000000328 0.000001877 -0.000008363 -0.000008218 0.000000424 -0.000006608 0.000006023 0.000004950 0.000009898 -0.000000201 0.000001113 0.000001967 0.000005892 0.000006109 -0.000007244 -0.000004650 -0.000001132 -0.000000138 0.000002684 0.000001546 0.000006288 0.000001092 -0.000003592 0.000006184 0.000003362 0.000002790 0.000003076 -0.000007542 -0.000004306 -0.000006221 0.000004813 0.000003050 -0.000002529 -0.000012589 -0.000004945 -0.000012283 -0.000001996 -0.000001383 -0.000009726 -0.000011487 192.1298999999999 AuxInfo=1/0/N:15,13,14,11,12,6,9,8,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s4;s2s3s9;s8;s8;s11;s12;s13s14;s5;s6;s6;s3;s9;s9;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000138409 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,6,9,8,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s4;s2s3s9;s8;s8;s11;s12;s13s14;s5;s6;s6;s3;s9;s9;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1641.inp" -scrdir="/scratch/" chk=000138409-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138409 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000051 0.058432 0.022572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.443990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 938.2300371849 174 408 174 54 54 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 0 192.1298999999999 AuxInfo=1/0/N:15,13,14,11,12,6,9,8,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s4;s2s3s9;s8;s8;s11;s12;s13s14;s5;s6;s6;s3;s9;s9;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.493373 0.000000 3.682008 2.326048 0.000000 2.318114 3.678957 2.769398 0.000000 2.446458 3.710881 1.475543 2.488536 0.000000 2.887592 4.762592 2.494812 3.699949 1.559263 0.000000 1.268091 4.232196 2.517432 1.378207 1.540629 2.539076 0.000000 4.321937 5.135336 3.014000 4.972257 2.555119 1.521134 3.897677 0.000000 3.696867 2.433354 2.472079 1.471581 2.959440 4.322269 2.545951 5.306532 0.000000 4.233984 1.266509 1.376310 2.522103 2.556838 3.756860 2.969641 4.383052 1.532724 0.000000 5.427389 5.081668 3.398553 5.723050 3.495400 2.559980 4.853444 1.419434 5.806552 4.629546 0.000000 4.895926 6.035860 3.929699 5.771529 3.300238 2.554118 4.617274 1.420362 6.137109 5.280840 2.440331 0.000000 6.726500 5.931033 4.500758 7.003928 4.704690 3.862275 6.148006 2.464963 6.963437 5.669919 1.414690 2.822628 0.000000 6.302066 6.766515 4.912975 7.041337 4.558937 3.855704 5.960493 2.462964 7.239870 6.212279 2.820954 1.411978 2.444338 0.000000 7.101507 6.721446 5.155298 7.583942 5.143092 4.371720 6.620466 2.850930 7.607661 6.383958 2.449850 2.450546 1.413032 1.415290 0.000000 2.820320 4.210623 2.125927 3.067422 1.112685 2.167858 2.134325 2.750850 3.475769 3.127747 3.876666 2.991005 4.875271 4.201997 5.011003 0.000000 3.147445 4.730636 2.730435 3.753867 2.174953 1.105392 2.798077 2.175567 4.360276 3.807354 2.684650 3.448165 4.088811 4.624414 4.883857 3.075435 0.000000 2.485604 5.700810 3.413941 3.981680 2.149659 1.103863 2.645716 2.183415 4.890834 4.597988 3.397723 2.765948 4.593220 4.144083 4.894551 2.476329 1.781534 0.000000 4.509761 2.524650 1.026759 3.791515 2.139356 2.665122 3.436306 2.647423 3.398607 2.046211 2.695496 3.573017 3.637842 4.327878 4.357296 2.611725 2.900906 3.706556 0.000000 4.237233 2.802191 3.093423 2.141254 3.529308 5.030570 3.160449 5.906933 1.109589 2.143664 6.485934 6.543018 7.541271 7.588714 8.041319 3.728600 5.246571 5.536342 3.954421 0.000000 4.397071 2.612693 3.257539 2.120449 3.879172 5.086651 3.348888 6.103678 1.103857 2.129900 6.447812 7.057779 7.622885 8.144233 8.398064 4.521384 4.916006 5.682351 4.089693 1.778988 0.000000 2.492297 4.513366 3.788912 1.024565 3.404500 4.487498 2.035316 5.851927 2.154203 3.446618 6.642767 6.627030 7.955500 7.939932 8.532529 3.921549 4.470411 4.597995 4.807493 2.631180 2.451444 0.000000 5.463062 4.751067 3.329837 5.538227 3.645078 2.765591 4.828332 2.179853 5.563452 4.386790 1.097489 3.436369 2.177787 3.918261 3.441528 4.292289 2.450222 3.696193 2.687907 6.370570 6.038811 6.421852 0.000000 4.478642 6.434091 4.240318 5.623137 3.301314 2.754767 4.393293 2.180365 6.158133 5.539208 3.436106 1.097572 3.920107 2.176269 3.442976 2.750272 3.786563 2.594180 4.121225 6.468207 7.146425 6.389233 4.344970 0.000000 7.599323 6.243355 5.138687 7.708628 5.547149 4.736781 6.960710 3.453858 7.547314 6.171117 2.178186 3.918273 1.095667 3.439233 2.179223 5.814518 4.779158 5.529265 4.207514 8.161630 8.098735 8.663473 2.503183 5.015732 0.000000 6.924795 7.608363 5.773936 7.772078 5.329103 4.729159 6.667245 3.452622 7.999687 7.041598 3.916721 2.176172 3.438185 1.095797 2.180090 4.792733 5.581854 4.859183 5.244328 8.242890 8.958946 8.641140 5.013977 2.502331 4.346411 0.000000 8.182684 7.533380 6.134749 8.628575 6.199732 5.467260 7.691851 3.946493 8.581226 7.305848 3.443900 3.443587 2.180730 2.182278 1.095565 6.014983 5.960180 5.970752 5.284396 8.969205 9.362576 9.589339 4.347221 4.347513 2.513690 2.513304 0.000000 C11H12N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:15,13,14,11,12,6,9,8,5,10,7,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s5;s1s4s5;s6;s4;s2s3s9;s8;s8;s11;s12;s13s14;s5;s6;s6;s3;s9;s9;s4;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0639440 0.3528537 0.2869761 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= 6555 NPrTT= 33762 LenC2= 6019 LenP2D= 20486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.10D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.163628426259 -684.896087578095 0.267540848165 -685.375163304047 -0.479075725952 -685.447866385304 -0.072703081257 -685.470460185363 -0.022593800059 -685.475469318704 -0.005009133341 -685.475600089414 -0.000130770711 -685.475651662919 -0.000051573505 -685.475655622305 -0.000003959385 -685.475748764051 -0.000093141746 -685.475747771586 0.000000992465 -685.475749092399 -0.000001320813 -685.475749060056 0.000000032343 -685.475749118853 -0.000000058797 -685.475749120844 -0.000000001991 -685.475749120875 -0.000000000031 -685.475749120900 -0.000000000025 -685.475749120905 -0.000000000005 -685.475749121 18 6.821579448300e+02 -3.474685912132e+03 1.168822180996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 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= 7.71D-15 1.19D-09 XBig12= 2.49D+02 5.37D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.10D+02 1.63D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 6.03D-01 7.99D-02. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 3.03D-04 1.79D-03. 59 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 3.86D-08 1.81D-05. 7 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 3.59D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 9.72D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.086 -4.668 133.544 10.344 11.259 93.408 262.244 -5.303 280.877 27.835 33.643 174.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1354.200S 2017-07-12T15:40:24.000+02:00 -18.74688 -18.74190 -14.04903 -14.04089 -10.01979 -10.01733 -9.97353 -9.96567 -9.92825 -9.91753 -9.91749 -9.91717 -9.91658 -9.91620 -9.91596 -0.96645 -0.95533 -0.87740 -0.85191 -0.78949 -0.73259 -0.69345 -0.68518 -0.67372 -0.61807 -0.58564 -0.55771 -0.53784 -0.51056 -0.49298 -0.47765 -0.47351 -0.45238 -0.43749 -0.41626 -0.41508 -0.39977 -0.38455 -0.38368 -0.37254 -0.36499 -0.35930 -0.35253 -0.34197 -0.32970 -0.31715 -0.30869 -0.30664 -0.24140 -0.23810 -0.23381 -0.22579 -0.21678 -0.21160 -0.05348 -0.05022 -0.04029 -0.03092 0.04232 0.06740 0.08017 0.08474 0.09013 0.09781 0.10593 0.11398 0.12183 0.12308 0.12596 0.13183 0.14513 0.15267 0.15794 0.17292 0.17573 0.18276 0.19092 0.21334 0.21724 0.22918 0.23407 0.25080 0.25586 0.26627 0.27339 0.27658 0.28393 0.30265 0.31222 0.31731 0.32882 0.33628 0.34098 0.34488 0.35804 0.36001 0.36630 0.36937 0.38551 0.39506 0.39728 0.40483 0.40987 0.41494 0.42231 0.43219 0.44830 0.46717 0.47593 0.48340 0.49511 0.50573 0.52270 0.54108 0.55024 0.57853 0.60091 0.61381 0.61918 0.63116 0.64910 0.66941 0.69659 0.71326 0.72201 0.74695 0.76506 0.77291 0.80525 0.82529 0.83034 0.84078 0.85212 0.88127 0.89604 0.90638 0.91350 0.93694 0.95866 0.98858 0.99825 1.02448 1.05087 1.05983 1.07158 1.08926 1.11527 1.14206 1.15622 1.20441 1.22618 1.25844 1.30974 1.35563 1.38875 1.46969 1.52481 1.66426 1.69194 22.29881 22.37498 22.43686 22.52587 22.54345 22.56133 22.58257 22.63240 22.66177 22.66868 22.76531 31.42655 31.49416 41.54226 41.55646 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 N C C C C C C C C C C C H H H H H H H H H H H H -0.265421 -0.261575 -0.366031 -0.347344 -0.141507 -0.595315 0.175838 0.469892 -0.458073 0.159803 -0.428845 -0.396988 -0.228287 -0.226602 -0.236099 0.265403 0.228342 0.264558 0.351980 0.257266 0.261882 0.334932 0.249976 0.239547 0.231235 0.228805 0.232631 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 O O N N C C C C C C C C C C C -0.265421 -0.261575 -0.014052 -0.012412 0.123896 -0.102415 0.175838 0.469892 0.061075 0.159803 -0.178869 -0.157441 0.002948 0.002203 -0.003469 0.00000 -1.95432798e-01 -1.65961523e-01 -3.03068941e-01 1.68086000e+02 -4.66775115e+00 1.33544435e+02 1.03436280e+01 1.12588606e+01 9.34076333e+01 -21.4291 -7.7044 -5.8057 -0.0008 -0.0008 -0.0007 23.8171 36.5587 47.9003 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 21.0372 35.9971 47.8045 72.1846 109.0003 144.5351 186.6570 226.2935 327.1421 371.6461 404.0832 413.2239 424.1442 450.5118 490.7682 519.8105 555.4613 588.6101 608.5217 616.6657 687.0181 705.7855 723.0070 742.5978 760.7908 772.1728 826.6468 858.2176 896.9693 927.8181 931.5812 979.4988 986.5368 989.8093 998.1252 1020.4868 1026.6298 1060.2086 1084.7687 1121.1702 1173.9474 1188.3004 1196.8418 1213.7477 1219.9844 1249.1134 1288.5776 1299.5236 1313.4588 1332.7596 1355.2367 1380.9008 1404.0303 1417.7439 1430.5273 1439.4941 1470.5665 1477.6403 1483.9419 1591.0279 1612.8255 1631.3739 1638.2088 2939.0045 2972.9358 3014.9912 3060.3676 3080.9623 3115.5183 3117.3396 3134.3585 3146.8420 3164.9732 3479.7142 3514.4587 3.9490 4.6488 4.0258 4.8174 6.9875 3.1494 6.2280 5.7431 3.2473 3.4741 2.8484 4.7127 4.1734 7.0750 3.8576 2.5411 4.1124 4.3651 2.5360 6.1829 1.6939 1.7883 1.4705 2.4813 2.5244 4.0790 4.2737 1.2471 2.4409 2.2832 1.6498 1.3891 1.9767 6.1220 1.3164 2.5569 2.1605 3.2625 1.7099 1.8282 1.0554 1.1161 1.3996 2.4329 1.0955 1.3004 1.7780 1.7224 1.4896 1.2691 1.8488 7.3294 3.9353 1.5594 1.8949 2.1389 1.1419 1.2689 2.2006 5.9585 6.0941 5.7362 6.2861 1.0817 1.0672 1.0607 1.0942 1.1025 1.0882 1.0874 1.0902 1.0955 1.1014 1.0760 1.0762 0.0010 0.0035 0.0054 0.0148 0.0489 0.0388 0.1278 0.1733 0.2048 0.2827 0.2740 0.4741 0.4423 0.8460 0.5474 0.4045 0.7476 0.8910 0.5533 1.3853 0.4711 0.5249 0.4529 0.8062 0.8609 1.4330 1.7207 0.5412 1.1571 1.1580 0.8436 0.7852 1.1335 3.5338 0.7727 1.5688 1.3416 2.1606 1.1855 1.3540 0.8570 0.9285 1.1812 2.1117 0.9607 1.1954 1.7394 1.7137 1.5141 1.3282 2.0006 8.2347 4.5707 1.8467 2.2847 2.6114 1.4549 1.6323 2.8551 8.8868 9.3398 8.9946 9.9396 5.5051 5.5575 5.6808 6.0379 6.1661 6.2233 6.2258 6.3102 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