Gaussian 09 GINC-KIMIK2027 CBGUSER 000232067 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1NNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s1s3s5;s2s4s6;s1;s2;s15;s16;s9;s10;s5;s6;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32150.inp" -scrdir="/scratch/" chk=000232067.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000232067 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 7 13 21 8 14 22 8 9 10 11 19 12 20 12 23 24 17 25 26 18 27 28 29 30 31 32 33 34 1.3843 1.4764 1.3843 1.4764 1.2116 1.2116 1.4341 1.3987 1.0219 1.4341 1.3987 1.0219 1.4296 1.4033 1.4033 1.3956 1.098 1.3956 1.098 1.3953 1.0896 1.0896 1.5119 1.1038 1.1038 1.5119 1.1038 1.1038 1.0991 1.0973 1.0991 1.0991 1.0991 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 13 14 7 7 13 8 8 14 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 3 2 2 4 1 1 1 17 17 25 2 2 2 18 18 27 15 15 15 29 29 30 16 16 16 32 32 33 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 13 21 21 14 22 22 8 9 9 7 10 10 11 19 19 12 20 20 12 23 23 11 24 24 3 5 5 4 6 6 17 25 26 25 26 26 18 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.2032 115.2031 124.8557 118.5457 116.5986 124.8557 118.5456 116.5987 120.217 120.6009 119.1821 120.217 120.6009 119.1821 120.6492 120.081 119.2698 120.6492 120.0809 119.2699 120.1687 119.5045 120.3268 120.1688 119.5045 120.3267 123.5209 106.5878 129.8914 123.5208 106.5878 129.8914 103.2808 107.5353 107.535 113.8493 113.8494 110.1799 103.2808 107.5352 107.5349 113.8494 113.8494 110.1799 111.5377 111.1178 111.5377 107.8704 106.6935 107.8704 111.5378 111.5377 111.1178 106.6934 107.8704 107.8704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 16 16 14 14 14 13 13 21 21 7 7 21 21 14 14 22 22 8 8 22 22 5 5 9 9 5 5 8 8 6 6 7 7 7 7 19 19 8 8 20 20 9 9 23 23 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 5 5 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 5 17 25 26 4 6 18 27 28 8 9 8 9 1 3 1 3 7 10 7 10 2 4 2 4 6 10 6 10 11 19 11 19 12 20 12 20 12 23 12 23 11 24 11 24 10 24 10 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -0.0086 -179.9993 179.9981 59.3163 -59.32 -0.0088 179.9993 179.9987 59.3168 -59.3195 179.9936 -0.0061 -0.0226 179.9777 179.9826 -0.0073 -0.0015 -179.9914 -179.9917 0.0093 -0.0121 179.9889 179.9788 -0.0123 -0.0011 -179.9923 -0.0021 179.997 179.9977 -0.0033 -179.9983 0.0019 0.002 -179.9978 -179.9988 0.0006 0.0022 -179.9984 0.0004 -179.9998 -179.9997 0.0001 0.0003 179.9999 -179.9991 0.0005 -0.0016 179.9988 179.9986 -0.001 -59.5958 -179.999 59.5977 56.6882 -63.715 175.8817 -175.8795 63.7173 -56.686 59.5957 -59.5978 179.9989 175.8796 56.6861 -63.7171 -56.6879 -175.8814 63.7153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 204 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8385 LenP2D= 26600. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.10D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00609 0.00609 0.00682 0.00682 0.01238 0.01241 0.01458 0.01458 0.01669 0.01709 0.01709 0.01712 0.01768 0.01772 0.01850 0.01899 0.01899 0.02087 0.02094 0.02097 0.02141 0.02148 0.02149 0.05433 0.05433 0.05503 0.05601 0.05689 0.05776 0.05847 0.05847 0.11120 0.11123 0.13472 0.13472 0.15000 0.15680 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16218 0.21922 0.22000 0.22000 0.22149 0.22370 0.22578 0.24372 0.24473 0.25000 0.25000 0.25000 0.25000 0.25110 0.27521 0.31162 0.31300 0.33268 0.33268 0.33268 0.33275 0.33378 0.33781 0.33781 0.33781 0.33833 0.33904 0.33982 0.34054 0.34851 0.34855 0.34988 0.37130 0.37946 0.39074 0.40406 0.41604 0.42076 0.43794 0.44039 0.44044 0.45800 0.45843 0.46224 0.47982 0.48320 0.49845 0.60369 0.84779 0.99221 RFO step: Lambda=-1.48668641D-06. 1 2 3 0.00099872 0.00000159 0.00000000 0.00000035 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66625 2.81890 2.66625 2.81890 2.37054 2.37054 2.69676 2.62631 1.92705 2.69676 2.62631 1.92705 2.71295 2.67839 2.67839 2.66304 2.06283 2.66304 2.06283 2.66664 2.06899 2.06899 2.88233 2.08812 2.08812 2.88233 2.08812 2.08812 2.08511 2.08840 2.08511 2.08511 2.08511 2.08840 2.01043 2.01043 2.23420 2.09821 1.95077 2.23420 2.09821 1.95077 2.08857 2.11161 2.08300 2.08857 2.11161 2.08300 2.10392 2.07117 2.10810 2.10392 2.07117 2.10810 2.09627 2.08212 2.10480 2.09627 2.08212 2.10480 2.16813 1.86831 2.24674 2.16813 1.86831 2.24674 1.86228 1.89208 1.89207 1.96310 1.96310 1.88883 1.86228 1.89207 1.89207 1.96310 1.96310 1.88883 1.93702 1.91382 1.93702 1.89042 1.89391 1.89042 1.93702 1.93702 1.91382 1.89391 1.89042 1.89042 -0.00019 -3.14135 3.14152 1.02325 -1.02339 -0.00017 -3.14139 3.14153 1.02326 -1.02339 3.14077 -0.00094 -0.00147 3.14000 3.14102 -0.00012 0.00003 -3.14111 3.14093 -0.00078 -0.00131 3.14017 3.14103 -0.00016 0.00004 -3.14116 -0.00054 3.14117 3.14117 -0.00031 -3.14128 0.00026 0.00019 -3.14145 -3.14128 0.00024 0.00020 -3.14147 0.00003 3.14156 -3.14151 0.00002 0.00003 3.14155 -3.14149 0.00003 -0.00015 3.14151 3.14151 -0.00001 -1.05376 3.14159 1.05374 1.01876 -1.06909 3.12626 -3.12626 1.06908 -1.01876 1.05374 -1.05376 3.14158 3.12625 1.01875 -1.06909 -1.01877 -3.12627 1.06907 -0.00019 -0.00036 -0.00019 -0.00036 -0.00008 -0.00008 0.00015 -0.00034 -0.00008 0.00015 -0.00034 -0.00008 0.00003 0.00015 0.00015 -0.00008 -0.00002 -0.00008 -0.00002 0.00012 0.00001 0.00001 -0.00007 0.00003 0.00003 -0.00007 0.00003 0.00003 0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00009 0.00004 0.00005 -0.00009 0.00004 0.00005 0.00011 -0.00010 -0.00001 0.00011 -0.00010 -0.00001 -0.00002 -0.00004 0.00005 -0.00002 -0.00004 0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00010 -0.00018 0.00007 0.00010 -0.00018 0.00007 -0.00009 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00009 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 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 0.00000 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 -0.00039 -0.00100 -0.00039 -0.00100 -0.00020 -0.00020 0.00046 -0.00072 -0.00016 0.00046 -0.00072 -0.00016 -0.00002 0.00037 0.00037 -0.00029 -0.00005 -0.00029 -0.00005 0.00014 0.00001 0.00001 -0.00019 0.00007 0.00007 -0.00019 0.00007 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00023 0.00023 -0.00033 -0.00003 0.00036 -0.00033 -0.00003 0.00036 0.00024 -0.00023 0.00000 0.00024 -0.00023 0.00000 -0.00010 -0.00020 0.00030 -0.00010 -0.00020 0.00030 0.00010 0.00024 -0.00034 0.00010 0.00024 -0.00034 0.00017 -0.00052 0.00035 0.00017 -0.00052 0.00035 -0.00026 0.00019 0.00022 -0.00004 -0.00004 -0.00005 -0.00026 0.00019 0.00021 -0.00004 -0.00004 -0.00005 0.00009 -0.00007 0.00009 -0.00001 -0.00010 -0.00001 0.00009 0.00009 -0.00007 -0.00010 -0.00001 -0.00001 0.00070 -0.00084 -0.00005 0.00004 -0.00012 0.00063 -0.00073 -0.00005 0.00004 -0.00012 -0.00066 -0.00078 -0.00101 -0.00113 0.00071 -0.00091 0.00104 -0.00059 -0.00068 -0.00080 -0.00104 -0.00116 0.00061 -0.00083 0.00095 -0.00049 -0.00048 -0.00036 -0.00036 -0.00024 0.00028 0.00021 0.00016 0.00009 0.00027 0.00021 0.00016 0.00009 0.00002 -0.00004 0.00008 0.00003 0.00002 -0.00004 0.00008 0.00003 -0.00011 -0.00005 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00005 0.00006 0.00006 -0.00007 -0.00007 -0.00007 0.00001 0.00001 0.00001 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00006 -0.00039 -0.00100 -0.00039 -0.00100 -0.00019 -0.00019 0.00046 -0.00072 -0.00016 0.00046 -0.00072 -0.00016 -0.00002 0.00037 0.00037 -0.00028 -0.00005 -0.00028 -0.00005 0.00015 0.00001 0.00001 -0.00019 0.00007 0.00007 -0.00019 0.00007 0.00007 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00022 0.00022 -0.00033 -0.00002 0.00035 -0.00032 -0.00002 0.00035 0.00023 -0.00023 0.00000 0.00023 -0.00023 0.00000 -0.00010 -0.00021 0.00030 -0.00010 -0.00021 0.00030 0.00010 0.00024 -0.00034 0.00010 0.00024 -0.00034 0.00017 -0.00053 0.00035 0.00017 -0.00053 0.00035 -0.00026 0.00019 0.00022 -0.00004 -0.00004 -0.00005 -0.00026 0.00019 0.00021 -0.00004 -0.00004 -0.00005 0.00009 -0.00008 0.00009 -0.00001 -0.00009 -0.00001 0.00009 0.00009 -0.00008 -0.00009 -0.00001 -0.00001 0.00070 -0.00084 -0.00005 0.00004 -0.00012 0.00063 -0.00073 -0.00005 0.00004 -0.00012 -0.00066 -0.00078 -0.00101 -0.00113 0.00072 -0.00092 0.00104 -0.00059 -0.00068 -0.00080 -0.00104 -0.00115 0.00061 -0.00083 0.00095 -0.00049 -0.00048 -0.00036 -0.00036 -0.00024 0.00028 0.00021 0.00016 0.00009 0.00027 0.00021 0.00016 0.00009 0.00002 -0.00004 0.00008 0.00003 0.00002 -0.00004 0.00008 0.00003 -0.00011 -0.00005 -0.00005 0.00000 0.00001 0.00001 0.00001 0.00005 0.00006 0.00006 -0.00007 -0.00006 -0.00006 0.00002 0.00001 0.00001 0.00006 0.00005 0.00006 -0.00006 -0.00007 -0.00006 2.66586 2.81790 2.66586 2.81790 2.37035 2.37035 2.69722 2.62560 1.92688 2.69722 2.62560 1.92688 2.71293 2.67876 2.67876 2.66276 2.06277 2.66276 2.06277 2.66679 2.06900 2.06900 2.88214 2.08819 2.08818 2.88214 2.08819 2.08818 2.08510 2.08838 2.08510 2.08510 2.08510 2.08838 2.01065 2.01065 2.23388 2.09818 1.95112 2.23388 2.09818 1.95112 2.08880 2.11138 2.08300 2.08880 2.11138 2.08300 2.10382 2.07096 2.10840 2.10382 2.07096 2.10840 2.09637 2.08236 2.10446 2.09637 2.08236 2.10446 2.16831 1.86778 2.24710 2.16831 1.86778 2.24710 1.86202 1.89226 1.89228 1.96306 1.96306 1.88878 1.86202 1.89226 1.89228 1.96306 1.96306 1.88878 1.93711 1.91374 1.93711 1.89041 1.89381 1.89041 1.93711 1.93711 1.91374 1.89381 1.89041 1.89041 0.00051 3.14100 3.14148 1.02329 -1.02351 0.00045 3.14106 3.14148 1.02330 -1.02351 3.14011 -0.00172 -0.00248 3.13887 -3.14145 -0.00104 0.00107 3.14149 3.14025 -0.00158 -0.00235 3.13901 -3.14154 -0.00099 0.00098 3.14153 -0.00102 3.14081 3.14081 -0.00055 -3.14100 0.00047 0.00035 -3.14136 -3.14101 0.00045 0.00036 -3.14137 0.00005 3.14152 -3.14142 0.00005 0.00005 3.14152 -3.14141 0.00006 -0.00026 3.14146 3.14146 -0.00001 -1.05375 -3.14159 1.05376 1.01881 -1.06903 3.12631 -3.12633 1.06902 -1.01882 1.05376 -1.05375 -3.14159 3.12631 1.01880 -1.06903 -1.01883 -3.12633 1.06901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000076 0.003776 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305767e-06 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 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 7 13 21 8 14 22 8 9 10 11 19 12 20 12 23 24 17 25 26 18 27 28 29 30 31 32 33 34 1.4109 1.4917 1.4109 1.4917 1.2544 1.2544 1.4271 1.3898 1.0197 1.4271 1.3898 1.0197 1.4356 1.4173 1.4173 1.4092 1.0916 1.4092 1.0916 1.4111 1.0949 1.0949 1.5253 1.105 1.105 1.5253 1.105 1.105 1.1034 1.1051 1.1034 1.1034 1.1034 1.1051 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A49 A50 A51 A52 A53 A54 A55 A56 13 14 7 7 13 8 8 14 5 5 8 6 6 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 3 2 2 4 1 1 1 17 17 25 2 2 2 18 18 27 15 15 15 29 29 30 16 16 16 32 32 33 1 2 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 13 21 21 14 22 22 8 9 9 7 10 10 11 19 19 12 20 20 12 23 23 11 24 24 3 5 5 4 6 6 17 25 26 25 26 26 18 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.1892 115.1892 128.0105 120.2185 111.771 128.0105 120.2185 111.771 119.6663 120.9865 119.3472 119.6663 120.9865 119.3472 120.5455 118.6693 120.7853 120.5455 118.6693 120.7853 120.1073 119.2965 120.5962 120.1073 119.2965 120.5962 124.2248 107.0462 128.729 124.2248 107.0462 128.729 106.7009 108.4079 108.4076 112.4774 112.4774 108.2218 106.7009 108.4079 108.4076 112.4774 112.4774 108.2218 110.9828 109.6539 110.9829 108.313 108.5128 108.313 110.9829 110.9828 109.6539 108.5128 108.313 108.313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 16 16 14 14 14 13 13 21 21 7 7 21 21 14 14 22 22 8 8 22 22 5 5 9 9 5 5 8 8 6 6 7 7 7 7 19 19 8 8 20 20 9 9 23 23 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 5 5 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 7 7 7 7 13 13 13 13 8 8 8 8 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 5 17 25 26 4 6 18 27 28 8 9 8 9 1 3 1 3 7 10 7 10 2 4 2 4 6 10 6 10 11 19 11 19 12 20 12 20 12 23 12 23 11 24 11 24 10 24 10 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 -0.0107 180.0139 179.9961 58.628 -58.6359 -0.0099 180.0117 179.9963 58.6282 -58.6357 179.9528 -0.0541 -0.0843 179.9089 -180.033 -0.0069 0.0015 180.0275 179.9618 -0.0448 -0.0751 179.9183 -180.0322 -0.0093 0.0021 180.025 -0.0309 179.9756 179.9759 -0.0176 -179.9821 0.0149 0.0111 -179.9919 -179.982 0.0139 0.0114 -179.9927 0.002 179.9981 -179.995 0.0011 0.0017 179.9978 -179.9942 0.002 -0.0084 179.9955 179.9955 -0.0006 -60.3758 -180.0003 60.3751 58.3704 -61.2541 179.1213 -179.1216 61.2538 -58.3707 60.3748 -60.3761 -180.0007 179.121 58.37 -61.2545 -58.371 -179.122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1NNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s1s3s5;s2s4s6;s1;s2;s15;s16;s9;s10;s5;s6;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.234463 0.000000 2.288379 7.150221 0.000000 7.150220 2.288379 7.360534 0.000000 2.231172 4.784369 2.365950 5.171562 0.000000 4.784368 2.231172 5.171562 2.365950 2.873071 0.000000 3.619095 4.691536 3.005468 4.422137 1.434096 2.482723 0.000000 4.691535 3.619096 4.422137 3.005468 2.482722 1.434096 1.429578 0.000000 4.290914 5.988017 2.853303 5.360648 2.464728 3.756849 1.403322 2.443226 0.000000 5.988017 4.290914 5.360649 2.853302 3.756849 2.464729 2.443227 1.403322 2.798060 0.000000 5.679644 6.399795 4.174327 5.262626 3.744661 4.246330 2.431862 2.812234 1.395637 2.419084 0.000000 6.399794 5.679644 5.262626 4.174326 4.246328 3.744660 2.812233 2.431861 2.419083 1.395637 1.395311 0.000000 1.384325 6.100092 1.211564 6.567922 1.398663 4.268652 2.511092 3.794570 2.948430 4.953152 4.343886 5.173830 0.000000 6.100091 1.384326 6.567922 1.211564 4.268651 1.398663 3.794569 2.511092 4.953151 2.948429 5.173830 4.343885 5.661234 0.000000 1.476371 7.678972 2.701793 8.622268 3.603011 6.257093 4.900481 6.085729 5.309582 7.326523 6.698562 7.588148 2.415912 7.576429 0.000000 7.678974 1.476373 8.622270 2.701793 6.257094 3.603012 6.085731 4.900482 7.326524 5.309583 7.588149 6.698561 7.576431 2.415913 9.108555 0.000000 2.343292 7.892196 4.161379 9.185384 4.553309 6.848810 5.959349 6.966868 6.587456 8.299687 7.982676 8.742673 3.639171 8.050913 1.511888 9.233875 0.000000 7.892197 2.343291 9.185385 4.161377 6.848811 4.553309 6.966869 5.959350 8.299687 6.587456 8.742674 7.982674 8.050915 3.639171 9.233875 1.511887 9.109967 0.000000 3.997536 6.863960 2.096901 6.415139 2.698713 4.650870 2.172452 3.443628 1.098004 3.895967 2.156822 3.408780 2.616154 5.925818 4.755660 8.252430 6.153840 9.130339 0.000000 6.863958 3.997535 6.415138 2.096900 4.650868 2.698712 3.443627 2.172451 3.895966 1.098003 3.408780 2.156822 5.925817 2.616152 8.252427 4.755660 9.130337 6.153839 4.993797 0.000000 2.288966 4.067398 3.214290 4.865985 1.021884 2.500742 2.121665 2.663378 3.374305 4.057018 4.549579 4.819611 2.068909 3.813838 3.764905 5.539874 4.391378 5.983515 3.713192 4.779389 0.000000 4.067398 2.288967 4.865985 3.214289 2.500743 1.021883 2.663378 2.121665 4.057018 3.374306 4.819612 4.549578 3.813838 2.068908 5.539872 3.764906 5.983514 4.391379 4.779391 3.713191 1.813205 0.000000 6.359951 7.483867 4.563313 6.260466 4.615426 5.335959 3.414198 3.901863 2.152440 3.408238 1.089632 2.160917 4.982748 6.241510 7.219194 8.651525 8.591409 9.825882 2.469130 4.308082 5.495909 5.893235 0.000000 7.483866 6.359951 6.260465 4.563312 5.335958 4.615426 3.901862 3.414198 3.408238 2.152440 2.160916 1.089633 6.241510 4.982747 8.651524 7.219194 9.825881 8.591408 4.308082 2.469131 5.893234 5.495909 2.495689 0.000000 2.092835 8.169550 2.648715 8.979893 3.920896 6.641626 5.093534 6.343764 5.330521 7.510108 6.681471 7.654962 2.661495 7.981841 1.103776 9.608756 2.203092 9.796920 4.673586 8.473030 4.221393 5.996477 7.110257 8.690138 0.000000 2.092830 8.169159 2.648866 8.979805 3.920914 6.641530 5.093687 6.343838 5.330855 7.510281 6.681851 7.655266 2.661518 7.981675 1.103775 9.608321 2.203093 9.796286 4.674006 8.473163 4.221389 5.996221 7.110721 8.690478 1.810305 0.000000 8.169415 2.092834 8.979750 2.648719 6.641554 3.920905 6.343721 5.093530 7.510066 5.330556 7.654949 6.681492 7.981717 2.661499 9.608586 1.103775 9.796753 2.203092 8.472971 4.673666 5.996430 4.221402 8.690122 7.110299 10.164906 10.002032 0.000000 8.169294 2.092831 8.979949 2.648859 6.641601 3.920905 6.343881 5.093691 7.510320 5.330818 7.655279 6.681827 7.981800 2.661515 9.608488 1.103775 9.796450 2.203092 8.473223 4.673924 5.996269 4.221381 8.690493 7.110676 10.002387 10.164521 1.810305 0.000000 2.589577 7.553506 4.572200 8.963604 4.625338 6.678019 6.035588 6.926268 6.782715 8.282599 8.159766 8.823254 3.905828 7.808595 2.171160 8.847271 1.099109 8.647641 6.452118 9.053069 4.323389 5.773709 8.831695 9.907225 2.551126 3.114606 9.512151 9.342434 0.000000 3.331718 8.981189 4.850278 10.278658 5.562575 7.937172 6.941180 8.008157 7.458368 9.319162 8.851260 9.690875 4.528723 9.147399 2.164562 10.310898 1.097308 10.141456 6.918673 10.177751 5.467072 7.079536 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167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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9.182111 4.260796 6.859828 4.659921 7.041947 6.067584 8.402311 6.742723 8.886911 8.149956 7.981857 3.728052 9.021632 1.525263 8.897455 0.000000 4.090654 6.848954 2.179188 6.479618 2.688898 4.636185 2.164481 3.445948 1.091602 3.916458 2.179946 3.437880 2.680534 5.934807 4.883694 8.267501 6.314433 9.188589 0.000000 6.848954 4.090654 6.479617 2.179188 4.636185 2.688898 3.445948 2.164481 3.916458 1.091602 3.437880 2.179946 5.934807 2.680534 8.267501 4.883694 9.188589 6.314433 5.007962 0.000000 2.218322 3.989621 3.197647 4.877960 1.019749 2.497583 2.131019 2.676048 3.394579 4.083939 4.581331 4.854262 2.005665 3.773548 3.709302 5.475015 4.426712 5.986103 3.703983 4.781097 0.000000 3.989621 2.218322 4.877960 3.197647 2.497582 1.019749 2.676048 2.131019 4.083939 3.394579 4.854262 4.581331 3.773548 2.005665 5.475015 3.709302 5.986103 4.426712 4.781097 3.703983 1.824979 0.000000 6.474299 7.558739 4.679892 6.378156 4.639791 5.359237 3.440423 3.932228 2.166701 3.439384 1.094863 2.182371 5.076731 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0.000000 7.994883 2.118285 8.982331 2.707679 6.614422 3.956765 6.384976 5.158164 7.591777 5.456103 7.783267 6.830755 7.906967 2.700920 9.427166 1.104985 9.622481 2.199121 8.518930 4.813705 5.955410 4.179895 8.833709 7.288348 9.865099 10.025200 1.790414 0.000000 2.676865 7.393716 4.686350 8.976034 4.761805 6.717795 6.167762 7.025545 6.955087 8.404831 8.341383 8.983428 4.011878 7.760520 2.179268 8.648741 1.103395 8.447807 6.624074 9.129880 4.397215 5.807593 9.031207 10.073303 2.547441 3.113890 9.353136 9.178005 0.000000 3.392219 8.813390 4.897669 10.278202 5.643403 7.945245 7.023749 8.068379 7.579104 9.405593 8.987237 9.811575 4.584444 9.082807 2.163707 10.112664 1.105136 9.946389 7.040315 10.225559 5.490576 7.084335 9.538057 10.895441 2.546227 2.546227 10.716195 10.714436 1.790279 0.000000 2.676860 7.392331 4.686484 8.975917 4.761948 6.717274 6.168115 7.025640 6.955862 8.405201 8.342285 8.984156 4.011913 7.759979 2.179269 8.647310 1.103395 8.445545 6.625020 9.130116 4.397414 5.806306 9.032320 10.074129 3.113890 2.547446 9.178950 9.349942 1.791118 1.790279 0.000000 7.392400 2.676857 8.975986 4.686479 6.717301 4.761935 7.025644 6.168098 8.405198 6.955824 8.984137 8.342249 7.760040 4.011910 8.647398 2.179269 8.445635 1.103395 9.130125 6.624968 5.806321 4.397397 10.074109 9.032274 9.179121 9.349955 3.113889 2.547448 7.881987 9.473272 8.080363 0.000000 7.393646 2.676867 8.975965 4.686355 6.717768 4.761819 7.025542 6.167779 8.404833 6.955125 8.983448 8.341419 7.760458 4.011881 8.648652 2.179268 8.447716 1.103395 9.129870 6.624126 5.807580 4.397232 10.073323 9.031254 9.353122 9.177833 2.547439 3.113890 8.085334 9.475279 7.881815 1.791118 0.000000 8.813390 3.392219 10.278202 4.897669 7.945245 5.643403 8.068379 7.023749 9.405593 7.579104 9.811575 8.987238 9.082807 4.584444 10.112664 2.163707 9.946389 1.105136 10.225559 7.040315 7.084336 5.490577 10.895441 9.538058 10.716288 10.714342 2.546229 2.546224 9.475379 10.981718 9.473172 1.790279 1.790279 0.000000 0.4303773 0.2252372 0.1484180 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= 204 204 204 204 204 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9870 NPrTT= 50512 LenC2= 8379 LenP2D= 26486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.758123640983 -875.581273260035 0.176850380948 -876.054392136219 -0.473118876184 -876.141378496282 -0.086986360064 -876.197134093323 -0.055755597041 -876.209835252540 -0.012701159217 -876.210652443510 -0.000817190970 -876.210678335281 -0.000025891771 -876.210683196798 -0.000004861517 -876.210632404133 0.000050792664 -876.210632433904 -0.000000029770 -876.210632684150 -0.000000250246 -876.210632732782 -0.000000048633 -876.210632749823 -0.000000017041 -876.210632750413 -0.000000000590 -876.210632750468 -0.000000000055 -876.210632750478 -0.000000000010 -876.210632750 17 8.728166452882e+02 -4.601886555370e+03 1.575775704091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.10098502e-06 1.73155078e+00 1.90031089e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006725561 0.011853897 -0.000001328 -0.006725396 0.011853551 0.000003960 -0.041535686 -0.047894715 -0.000034729 0.041535959 -0.047894780 0.000017748 0.004587722 -0.012955167 -0.000004519 -0.004588046 -0.012956274 0.000000242 -0.000810489 0.011920712 -0.000002037 0.000810826 0.011921030 0.000004594 -0.015989242 -0.004098238 -0.000002804 0.015988468 -0.004097199 0.000003503 -0.004429159 -0.008699927 -0.000001514 0.004429168 -0.008701167 0.000000173 0.049330223 0.039799798 0.000044491 -0.049329972 0.039800455 -0.000025744 0.004763175 0.000736795 0.000002219 -0.004763940 0.000736175 -0.000000409 -0.004907672 0.008855948 0.000002382 0.004907240 0.008856598 -0.000002416 0.005572810 0.002080240 0.000000868 -0.005572131 0.002080069 -0.000000741 -0.008972232 0.000470015 -0.000000025 0.008972044 0.000470496 -0.000001523 -0.002299446 -0.002885848 -0.000000222 0.002299448 -0.002885691 0.000000085 -0.004196264 0.000757063 -0.001187227 -0.004198511 0.000756128 0.001184619 0.004196886 0.000756801 0.001186233 0.004198161 0.000756324 -0.001185348 0.000724280 -0.001027528 0.003840787 -0.005176723 0.001354568 -0.000000883 0.000726617 -0.001023570 -0.003841411 -0.000725879 -0.001024419 0.003841465 -0.000724780 -0.001026864 -0.003840512 0.005176980 0.001354724 0.000000020 0.049330223 0.013487655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.222749355256 -876.222802516024 -0.000053160768 -876.222800752571 0.000001763453 -876.222814530036 -0.000013777465 -876.222813265015 0.000001265021 -876.222814934476 -0.000001669461 -876.222814937487 -0.000000003011 -876.222814953943 -0.000000016456 -876.222814955240 -0.000000001296 -876.222814955365 -0.000000000126 -876.222814955393 -0.000000000027 -876.222814955 11 8.721070538124e+02 -4.578410888967e+03 1.564431515245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 939524096 MDV= 684473772 LenX= 684473772 LenY= 684428387 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807059 -18.807058 -18.758991 -18.758990 -14.058027 -14.058025 -10.057313 -10.057308 -9.964191 -9.963955 -9.961751 -9.961750 -9.901430 -9.901148 -9.900918 -9.900917 -9.900690 -9.900685 -1.016799 -1.016223 -0.935702 -0.935679 -0.894789 -0.868831 -0.773337 -0.713642 -0.710315 -0.679962 -0.676379 -0.607694 -0.605757 -0.571645 -0.557635 -0.535441 -0.529576 -0.521419 -0.492756 -0.478821 -0.459473 -0.443269 -0.442052 -0.415255 -0.405401 -0.404854 -0.399370 -0.395691 -0.391304 -0.378225 -0.366269 -0.365236 -0.354995 -0.354812 -0.351746 -0.330314 -0.323391 -0.323029 -0.318589 -0.314021 -0.311134 -0.282510 -0.277370 -0.258171 -0.257811 -0.237189 -0.235025 -0.211109 -0.189646 -0.049361 -0.043175 -0.001942 0.004038 0.005694 0.047619 0.049016 0.082907 0.084409 0.097410 0.101956 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1.495279 1.671592 1.683178 1.704345 1.739896 22.281904 22.375988 22.378720 22.486168 22.488021 22.564558 22.591287 22.612267 22.612728 22.669976 22.681727 22.781520 31.482828 31.490580 41.504592 41.508096 41.527909 41.538044 29.116275 29.116380 29.117234 29.117368 22.044648 22.044853 15.958726 15.959308 15.957174 15.955584 15.959920 15.960040 15.955495 15.955047 15.956550 15.956563 15.955551 15.953495 2.398717 2.411569 2.780486 2.774891 1.973546 2.124792 1.581874 1.566158 1.558295 1.685485 1.668640 1.735482 1.574115 1.518393 1.600082 1.738935 1.478793 1.610477 1.719494 1.579712 1.673953 1.177588 1.169424 1.494810 1.802515 1.175306 2.148948 1.296813 1.755821 1.358841 1.678729 1.701130 1.254694 1.244022 1.238710 1.191095 1.206160 1.472428 1.658549 1.963171 1.743115 1.740381 1.348248 2.241050 2.235652 2.488316 2.436439 1.373485 1.663983 1.955463 1.721305 2.184444 2.055050 1.543430 2.364437 2.307541 1.347845 1.409231 1.287963 1.151572 1.398266 1.906799 1.705012 1.906179 1.543368 1.212593 1.145592 1.100001 1.102198 1.170446 1.443415 1.750589 1.197592 1.198062 1.880183 1.632529 1.553385 1.709752 1.908231 1.332525 1.045532 0.997375 2.326025 1.499792 1.410126 1.399488 1.421763 1.600353 1.502504 1.214238 1.763491 1.775234 1.736282 1.802709 2.186066 1.224608 1.307657 1.976692 1.456077 1.773096 1.349247 1.888529 1.397194 1.864751 1.754766 2.308574 1.475985 1.944627 2.507832 2.496509 2.574825 1.527832 2.448129 2.228520 3.085996 1.911906 1.552698 2.863180 2.009713 2.697061 2.461593 1.871080 2.271998 2.009981 2.040467 3.229096 2.408910 2.721849 3.036835 2.692018 2.586480 2.347605 2.411629 2.390303 2.373437 2.746084 2.969876 2.724533 2.837830 2.571619 2.955586 3.023273 2.896392 2.736704 2.911146 3.100316 3.065387 2.960623 2.930506 2.807165 2.766162 2.903458 2.467888 2.468439 2.740854 2.685308 2.594868 2.641156 2.642667 2.541702 3.032132 2.593488 2.942762 2.892905 2.859117 2.753288 3.412046 2.940660 3.003351 3.264302 3.858811 3.516722 5.005963 5.012712 5.313486 5.219622 57.407338 57.397557 57.394187 57.404795 57.404648 57.410172 57.403922 57.382099 57.382406 57.395667 57.398811 57.382451 80.072917 80.070728 105.848295 105.848154 105.844230 105.842327 8.721070538124D+02 PT1148.900S 2017-12-20T16:38:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.300348 -0.300349 -0.236543 -0.236543 -0.491743 -0.491743 0.276795 0.276795 -0.321092 -0.321092 -0.261903 -0.261902 0.262506 0.262506 -0.221151 -0.221151 -0.683248 -0.683248 0.298837 0.298837 0.308939 0.308939 0.230333 0.230333 0.230201 0.230197 0.230202 0.230196 0.231590 0.215042 0.231588 0.231588 0.231590 0.215042 0.00000 -14.05803 -10.05731 -10.05731 -9.96419 -9.96396 -9.96175 -9.96175 -9.90143 -9.90115 -9.90092 -9.90092 -9.90069 -9.90068 -1.01680 -1.01622 -0.93570 -0.93568 -0.89479 -0.86883 -0.77334 -0.71364 -0.71032 -0.67996 -0.67638 -0.60769 -0.60576 -0.57164 -0.55763 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85934 0.94746 0.89681 1.08284 1.04703 1.28976 0.31420 0.26507 0.48684 1.13238 0.85934 0.94746 0.89681 1.08284 1.04703 1.28976 0.31420 0.26507 0.48684 1.13252 0.85918 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AuxInfo=1/0/N:17,18,15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1NNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s1s3s5;s2s4s6;s1;s2;s15;s16;s9;s10;s5;s6;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000232067 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1NNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s1s3s5;s2s4s6;s1;s2;s15;s16;s9;s10;s5;s6;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32624.inp" -scrdir="/scratch/" chk=000232067-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 000232067 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000384 0.000109 0.006002 0.001991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.767475e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1265.6494764327 212 496 212 67 67 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 34 34 34 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 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1NNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s1s3s5;s2s4s6;s1;s2;s15;s16;s9;s10;s5;s6;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.025350 0.000000 2.356955 7.096236 0.000000 7.096236 2.356954 7.435477 0.000000 2.252070 4.715258 2.384657 5.183131 0.000000 4.715257 2.252070 5.183131 2.384657 2.848272 0.000000 3.648474 4.686313 3.056880 4.474271 1.427063 2.474989 0.000000 4.686313 3.648474 4.474271 3.056880 2.474989 1.427063 1.435629 0.000000 4.374973 6.013441 2.938860 5.444398 2.475485 3.764856 1.417344 2.462598 0.000000 6.013441 4.374973 5.444398 2.938860 3.764856 2.475485 2.462598 1.417343 2.824912 0.000000 5.772048 6.466765 4.280923 5.368303 3.763786 4.264428 2.454578 2.837393 1.409219 2.443808 0.000000 6.466765 5.772048 5.368302 4.280923 4.264428 3.763786 2.837393 2.454578 2.443808 1.409219 1.411123 0.000000 1.410917 5.976882 1.254436 6.572711 1.389786 4.228159 2.531933 3.801044 3.014992 4.990513 4.423126 5.240620 0.000000 5.976882 1.410916 6.572711 1.254437 4.228159 1.389786 3.801044 2.531933 4.990513 3.014992 5.240621 4.423126 5.598420 0.000000 1.491696 7.467722 2.769048 8.587189 3.632212 6.205072 4.950051 6.104106 5.421337 7.381956 6.827992 7.691607 2.450992 7.466949 0.000000 7.467720 1.491695 8.587188 2.769047 6.205072 3.632212 6.104105 4.950050 7.381955 5.421336 7.691606 6.827991 7.466948 2.450991 8.886073 0.000000 2.420594 7.711650 4.260796 9.182111 4.659920 6.859827 6.067584 7.041947 6.742723 8.402311 8.149956 8.886911 3.728052 7.981856 1.525263 9.021632 0.000000 7.711650 2.420594 9.182111 4.260796 6.859827 4.659920 7.041947 6.067584 8.402311 6.742722 8.886911 8.149956 7.981857 3.728051 9.021633 1.525263 8.897454 0.000000 4.090654 6.848954 2.179188 6.479618 2.688899 4.636186 2.164482 3.445948 1.091601 3.916459 2.179947 3.437880 2.680534 5.934808 4.883694 8.267501 6.314433 9.188589 0.000000 6.848954 4.090654 6.479618 2.179188 4.636186 2.688899 3.445948 2.164482 3.916459 1.091602 3.437880 2.179947 5.934808 2.680535 8.267502 4.883694 9.188589 6.314433 5.007962 0.000000 2.218322 3.989621 3.197648 4.877961 1.019749 2.497582 2.131020 2.676048 3.394579 4.083939 4.581331 4.854262 2.005665 3.773548 3.709302 5.475014 4.426712 5.986103 3.703983 4.781098 0.000000 3.989620 2.218322 4.877960 3.197648 2.497582 1.019749 2.676048 2.131020 4.083940 3.394579 4.854262 4.581331 3.773548 2.005665 5.475015 3.709301 5.986102 4.426712 4.781098 3.703984 1.824979 0.000000 6.474299 7.558739 4.679892 6.378157 4.639791 5.359238 3.440423 3.932229 2.166702 3.439385 1.094864 2.182372 5.076731 6.317667 7.377346 8.767465 8.780325 9.978279 2.503730 4.349377 5.530196 5.932313 0.000000 7.558739 6.474298 6.378156 4.679891 5.359237 4.639790 3.932228 3.440422 3.439384 2.166701 2.182371 1.094863 6.317666 5.076731 8.767465 7.377345 9.978278 8.780324 4.349377 2.503729 5.932312 5.530195 2.525661 0.000000 2.118289 7.996090 2.707455 8.982370 3.956603 6.614915 5.157757 6.384861 5.455160 7.591364 6.829695 7.782444 2.700868 7.907429 1.104984 9.428387 2.199120 9.624376 4.812474 8.518660 4.179696 5.956642 7.287025 8.832786 0.000000 2.118284 7.994814 2.707686 8.982257 3.956777 6.614389 5.158180 6.384968 5.456148 7.591776 6.830796 7.783286 2.700921 7.906902 1.104985 9.427078 2.199121 9.622396 4.813774 8.518915 4.179908 5.955391 7.288403 8.833728 1.790413 0.000000 7.996020 2.118288 8.982296 2.707462 6.614883 3.956616 6.384853 5.157773 7.591363 5.455205 7.782464 6.829736 7.907365 2.700869 9.428302 1.104985 9.624291 2.199120 8.518646 4.812544 5.956624 4.179710 8.832806 7.287079 10.027125 9.864915 0.000000 7.994883 2.118285 8.982331 2.707679 6.614422 3.956766 6.384976 5.158165 7.591778 5.456103 7.783268 6.830756 7.906968 2.700920 9.427166 1.104985 9.622481 2.199121 8.518930 4.813705 5.955411 4.179895 8.833710 7.288347 9.865099 10.025200 1.790414 0.000000 2.676865 7.393716 4.686351 8.976035 4.761806 6.717795 6.167763 7.025545 6.955087 8.404831 8.341384 8.983428 4.011878 7.760519 2.179269 8.648741 1.103395 8.447807 6.624075 9.129881 4.397215 5.807593 9.031208 10.073303 2.547442 3.113890 9.353136 9.178005 0.000000 3.392220 8.813391 4.897670 10.278203 5.643403 7.945245 7.023750 8.068379 7.579103 9.405594 8.987238 9.811575 4.584444 9.082807 2.163707 10.112664 1.105137 9.946390 7.040315 10.225559 5.490576 7.084335 9.538058 10.895441 2.546227 2.546227 10.716195 10.714436 1.790279 0.000000 2.676859 7.392331 4.686484 8.975917 4.761948 6.717273 6.168115 7.025640 6.955861 8.405200 8.342285 8.984156 4.011913 7.759978 2.179269 8.647309 1.103395 8.445545 6.625020 9.130116 4.397413 5.806305 9.032320 10.074128 3.113889 2.547445 9.178949 9.349942 1.791117 1.790279 0.000000 7.392400 2.676857 8.975986 4.686479 6.717300 4.761934 7.025643 6.168098 8.405198 6.955823 8.984137 8.342249 7.760039 4.011909 8.647398 2.179269 8.445635 1.103396 9.130125 6.624968 5.806320 4.397396 10.074109 9.032273 9.179121 9.349954 3.113890 2.547447 7.881987 9.473272 8.080363 0.000000 7.393646 2.676868 8.975965 4.686355 6.717768 4.761819 7.025542 6.167779 8.404833 6.955124 8.983448 8.341419 7.760459 4.011880 8.648653 2.179268 8.447716 1.103395 9.129871 6.624127 5.807580 4.397232 10.073324 9.031253 9.353122 9.177833 2.547439 3.113890 8.085335 9.475279 7.881815 1.791118 0.000000 8.813390 3.392219 10.278202 4.897669 7.945245 5.643403 8.068378 7.023750 9.405593 7.579103 9.811575 8.987238 9.082807 4.584444 10.112664 2.163707 9.946389 1.105136 10.225559 7.040315 7.084336 5.490576 10.895441 9.538057 10.716288 10.714342 2.546229 2.546224 9.475379 10.981718 9.473172 1.790279 1.790279 0.000000 C12H16N2O4 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 0 0 0 0 0 0 0 236.13939999999985 AuxInfo=1/0/N:17,18,15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:34OOO1O1NNC3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s7;s8;s9;s10s11;s1s3s5;s2s4s6;s1;s2;s15;s16;s9;s10;s5;s6;s11;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303773 0.2252372 0.1484180 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= 9870 NPrTT= 50512 LenC2= 8379 LenP2D= 26486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 5.57D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -875.769364541858 -875.482656652765 0.286707889093 -876.039107154112 -0.556450501347 -876.156449662313 -0.117342508201 -876.204186441645 -0.047736779331 -876.221769013916 -0.017582572272 -876.222765564623 -0.000996550706 -876.222796745455 -0.000031180833 -876.222803001563 -0.000006256108 -876.222814614273 -0.000011612709 -876.222814245385 0.000000368888 -876.222814904686 -0.000000659301 -876.222814907550 -0.000000002864 -876.222814954279 -0.000000046730 -876.222814955122 -0.000000000842 -876.222814955166 -0.000000000044 -876.222814955172 -0.000000000006 -876.222814955 17 8.721070506358e+02 -4.578410813111e+03 1.564431471087e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 939524096 MDV= 684473420 LenX= 684473420 LenY= 684428035 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= 22578 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736147. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.72D-15 1.00D-09 XBig12= 4.01D+02 1.52D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.72D-15 1.00D-09 XBig12= 1.61D+02 3.29D+00. 102 vectors produced by pass 2 Test12= 9.72D-15 1.00D-09 XBig12= 4.95D-01 9.69D-02. 102 vectors produced by pass 3 Test12= 9.72D-15 1.00D-09 XBig12= 4.06D-04 2.27D-03. 69 vectors produced by pass 4 Test12= 9.72D-15 1.00D-09 XBig12= 7.44D-08 2.56D-05. 15 vectors produced by pass 5 Test12= 9.72D-15 1.00D-09 XBig12= 1.89D-11 6.25D-07. 2 vectors produced by pass 6 Test12= 9.72D-15 1.00D-09 XBig12= 2.35D-15 5.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.512 0.000 210.300 -0.048 -0.002 83.411 378.682 0.000 361.272 -0.153 -0.007 127.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1941.600S 2017-12-20T16:46:45.000+01:00 -18.80706 -18.80706 -18.75899 -18.75899 -14.05803 -14.05803 -10.05731 -10.05731 -9.96419 -9.96396 -9.96175 -9.96175 -9.90143 -9.90115 -9.90092 -9.90092 -9.90069 -9.90068 -1.01680 -1.01622 -0.93570 -0.93568 -0.89479 -0.86883 -0.77334 -0.71364 -0.71032 -0.67996 -0.67638 -0.60769 -0.60576 -0.57164 -0.55763 -0.53544 -0.52958 -0.52142 -0.49276 -0.47882 -0.45947 -0.44327 -0.44205 -0.41526 -0.40540 -0.40485 -0.39937 -0.39569 -0.39130 -0.37823 -0.36627 -0.36524 -0.35499 -0.35481 -0.35175 -0.33031 -0.32339 -0.32303 -0.31859 -0.31402 -0.31113 -0.28251 -0.27737 -0.25817 -0.25781 -0.23719 -0.23502 -0.21111 -0.18965 -0.04936 -0.04317 -0.00194 0.00404 0.00569 0.04762 0.04902 0.08291 0.08441 0.09741 0.10196 0.11009 0.11379 0.12276 0.12907 0.14137 0.14987 0.15802 0.15836 0.15842 0.16117 0.16181 0.18416 0.18494 0.18496 0.18506 0.18765 0.18886 0.19687 0.20705 0.22711 0.23713 0.24253 0.24529 0.25135 0.25403 0.26528 0.26544 0.26577 0.27706 0.27898 0.28201 0.29128 0.29329 0.30623 0.30913 0.31280 0.32214 0.32668 0.32777 0.34469 0.36585 0.36651 0.37691 0.38165 0.38482 0.38901 0.40165 0.40262 0.42203 0.42553 0.43751 0.44582 0.45030 0.46777 0.48283 0.48304 0.51005 0.52664 0.53916 0.54578 0.56427 0.57091 0.60281 0.60448 0.60527 0.62283 0.64366 0.65977 0.70285 0.70586 0.74621 0.74959 0.75616 0.78075 0.80059 0.80948 0.82391 0.82810 0.83354 0.83998 0.85097 0.86637 0.87924 0.89315 0.92960 0.93342 0.95527 0.95860 0.97610 1.02006 1.02108 1.03268 1.05931 1.05964 1.06057 1.07134 1.07314 1.07522 1.07544 1.07974 1.16671 1.18561 1.19413 1.22276 1.26717 1.26840 1.32890 1.33912 1.34680 1.41494 1.44069 1.49528 1.67159 1.68318 1.70435 1.73990 22.28190 22.37599 22.37872 22.48617 22.48802 22.56456 22.59129 22.61227 22.61273 22.66998 22.68173 22.78152 31.48283 31.49058 41.50459 41.50810 41.52791 41.53804 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 28 29 30 31 32 33 34 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.321727 -0.321726 -0.264931 -0.264932 -0.475142 -0.475142 0.283302 0.283302 -0.328813 -0.328813 -0.249760 -0.249760 0.267642 0.267642 -0.212511 -0.212511 -0.673156 -0.673156 0.299760 0.299760 0.312573 0.312573 0.228635 0.228635 0.230260 0.230254 0.230260 0.230254 0.229428 0.214762 0.229424 0.229423 0.229429 0.214763 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 17 18 O O O O N N C C C C C C C C C C C C -0.321727 -0.321726 -0.264931 -0.264932 -0.162569 -0.162569 0.283302 0.283302 -0.029053 -0.029053 -0.021125 -0.021125 0.267642 0.267642 0.248003 0.248003 0.000459 0.000458 0.00000 2.63256781e-06 -1.76229982e+00 1.66497956e-04 2.19512114e+02 -1.83743187e-05 2.10300187e+02 -4.80705939e-02 -2.42607431e-03 8.34111535e+01 -145.9248 -4.9888 -2.3227 -0.9951 -0.0005 -0.0002 0.0004 24.5096 26.3825 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -145.9217 24.3622 26.3823 37.4011 50.3999 62.7866 70.8104 102.4482 115.9579 132.0997 168.1132 181.5488 214.1222 244.7865 245.4017 245.5719 292.5974 312.2664 331.2465 373.1875 402.8422 415.8622 419.0453 465.9285 551.0334 588.5081 601.7683 608.2412 693.1743 696.9097 698.5594 716.1066 725.4064 772.4216 779.9563 800.7352 800.7941 822.5750 863.8771 871.5100 889.7308 971.3642 975.8542 978.7913 991.6475 1037.4714 1042.2260 1059.2706 1103.3228 1111.2992 1112.2385 1139.6678 1139.6855 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