Gaussian 09 GINC-KIMIK2026 CBGUSER 000052792 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:6,4,11,9,10,7,8,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25NNCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s1;s2;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4675.inp" -scrdir="/scratch/" chk=000052792.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 000052792 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 3 16 5 17 4 12 13 6 14 15 7 8 18 19 20 9 21 10 22 11 23 11 24 25 1.3843 1.4581 1.0203 1.4041 1.0147 1.5266 1.0979 1.0973 1.521 1.0968 1.0969 1.3981 1.3981 1.0947 1.0947 1.0945 1.3948 1.0872 1.3949 1.0868 1.3948 1.0861 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 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 2 2 3 1 1 5 1 1 1 4 4 12 3 3 3 6 6 14 2 2 7 4 4 4 18 18 19 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 16 16 5 17 17 4 12 13 12 13 13 6 14 15 14 15 15 7 8 8 18 19 20 19 20 20 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 108.2671 108.7064 108.8013 121.8256 119.0523 116.8501 110.3018 110.5691 109.9449 109.0245 109.1809 107.7665 111.3527 110.0614 110.1404 108.9922 109.0081 107.1821 120.2381 120.2164 119.5454 111.0126 111.0156 110.2423 108.3254 108.0701 108.0679 120.2276 120.5657 119.2068 120.2216 121.9495 117.8271 120.0041 120.0108 119.9851 120.0054 120.0307 119.9638 119.9959 120.0053 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 16 16 2 2 2 16 16 16 1 1 17 17 1 1 1 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 8 8 2 2 7 7 5 5 21 21 5 5 22 22 7 7 23 23 8 8 24 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 17 5 17 4 12 13 4 12 13 7 8 7 8 6 14 15 6 14 15 6 14 15 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 178.653 16.316 60.613 -101.7239 -178.1544 -57.4869 61.3872 -60.175 60.4925 179.3666 -166.7568 13.2662 -4.0518 175.9712 -179.126 -58.1444 59.8189 59.2858 -179.7326 -61.7693 -58.2101 62.7715 -179.2652 -60.2838 60.2722 179.9938 178.1108 -61.3333 58.3884 61.4314 -178.0127 -58.2911 -179.9719 0.0083 0.0053 179.9855 179.9809 0.4745 0.0037 -179.5027 -0.002 179.9788 -179.9825 -0.0017 -0.016 -179.889 179.5104 -0.3626 -0.0102 179.9744 -179.9911 -0.0064 0.0192 -179.9654 179.8923 -0.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4117 LenP2D= 14130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.26D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00350 0.00484 0.00731 0.00856 0.01582 0.01820 0.02012 0.02124 0.02139 0.02153 0.02157 0.02157 0.02159 0.02160 0.02177 0.03657 0.04459 0.04914 0.05548 0.05573 0.05597 0.08298 0.08993 0.12011 0.12266 0.12692 0.14819 0.15717 0.15992 0.16000 0.16002 0.16005 0.16012 0.16019 0.16105 0.21431 0.21874 0.22003 0.22013 0.22665 0.24091 0.24425 0.25652 0.29388 0.30628 0.32771 0.33994 0.34047 0.34067 0.34277 0.34293 0.34303 0.34605 0.35156 0.35261 0.35270 0.35283 0.35371 0.42109 0.42302 0.43250 0.44808 0.45911 0.46067 0.46363 0.46521 0.47859 0.73046 RFO step: Lambda=-3.76076616D-08. 1 2 3 0.00132584 0.00000109 0.00000000 0.00000048 0.00000032 0.00000032 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 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 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 2.67117 2.80679 1.94557 2.66631 1.94394 2.91247 2.11564 2.09010 2.91693 2.09058 2.09836 2.69249 2.68712 2.09054 2.08983 2.08766 2.66416 2.07521 2.66618 2.06669 2.67527 2.07210 2.67454 2.07250 2.06942 2.01232 1.93801 1.97187 2.10446 2.06074 2.04092 1.92761 1.95736 1.88066 1.90861 1.91889 1.86954 1.95825 1.89542 1.91060 1.92556 1.90924 1.86223 2.07838 2.12349 2.08100 1.94209 1.93778 1.93858 1.88061 1.88139 1.88076 2.09787 2.09055 2.09475 2.09137 2.06831 2.12351 2.10729 2.08164 2.09425 2.11431 2.07839 2.09048 2.07452 2.10325 2.10542 -1.78997 0.92753 2.22209 -1.34359 -3.13269 -0.99902 1.05426 -0.87808 1.25559 -2.97431 2.94798 -0.22080 0.22584 -2.94294 3.12680 -1.02322 1.00374 0.96475 3.09791 -1.15831 -1.08328 1.04988 3.07685 -1.05809 1.03651 3.12897 3.10917 -1.07941 1.01304 1.06575 -3.12283 -1.03038 3.11256 -0.02429 -0.00251 -3.13936 -3.11346 0.02607 0.00090 3.14043 0.00239 -3.14029 3.13924 -0.00345 0.00085 -3.14139 -3.13861 0.00233 -0.00064 3.14062 -3.14113 0.00013 -0.00099 3.14093 3.14125 -0.00001 -0.00006 0.00001 -0.00001 -0.00013 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 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 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 0.00000 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 0.00011 -0.00002 -0.00004 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00002 -0.00034 -0.00034 -0.00038 0.00000 -0.00005 -0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00175 -0.00108 0.00179 -0.00104 -0.00012 -0.00012 -0.00013 -0.00019 -0.00019 -0.00019 -0.00131 -0.00148 0.00148 0.00131 0.00015 0.00016 0.00017 0.00020 0.00021 0.00021 0.00014 0.00015 0.00015 0.00014 0.00014 0.00015 0.00013 0.00014 0.00014 0.00013 0.00013 0.00014 -0.00024 -0.00019 -0.00007 -0.00003 0.00024 0.00022 0.00007 0.00005 0.00004 0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00010 0.00000 -0.00001 -0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00013 -0.00017 0.00001 -0.00002 -0.00010 0.00011 -0.00003 0.00003 -0.00007 0.00001 0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00006 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00008 0.00006 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00006 0.00008 0.00032 0.00034 -0.00002 -0.00001 -0.00001 -0.00037 -0.00036 -0.00037 -0.00002 -0.00003 0.00001 0.00000 0.00023 0.00022 0.00020 0.00021 0.00020 0.00018 0.00015 0.00014 0.00012 0.00032 0.00032 0.00033 0.00036 0.00035 0.00037 0.00034 0.00033 0.00035 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00003 0.00000 -0.00002 0.00004 0.00002 0.00005 0.00003 -0.00006 -0.00004 -0.00004 -0.00002 0.00009 0.00012 -0.00003 -0.00011 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00005 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00005 -0.00025 -0.00001 -0.00035 -0.00044 -0.00026 -0.00003 -0.00002 -0.00009 0.00004 0.00006 0.00005 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00008 0.00007 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00181 -0.00100 0.00210 -0.00070 -0.00014 -0.00013 -0.00014 -0.00056 -0.00055 -0.00056 -0.00133 -0.00151 0.00149 0.00131 0.00038 0.00038 0.00036 0.00041 0.00041 0.00039 0.00029 0.00029 0.00027 0.00046 0.00046 0.00048 0.00049 0.00049 0.00051 0.00047 0.00047 0.00048 -0.00025 -0.00020 -0.00007 -0.00003 0.00023 0.00026 0.00005 0.00008 0.00003 0.00000 -0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00006 0.00005 -0.00005 -0.00004 -0.00004 -0.00003 2.67126 2.80691 1.94554 2.66620 1.94392 2.91244 2.11565 2.09009 2.91694 2.09058 2.09836 2.69253 2.68717 2.09054 2.08983 2.08766 2.66414 2.07522 2.66616 2.06669 2.67527 2.07211 2.67454 2.07251 2.06942 2.01227 1.93776 1.97186 2.10411 2.06030 2.04065 1.92758 1.95734 1.88057 1.90865 1.91894 1.86959 1.95828 1.89538 1.91059 1.92557 1.90925 1.86224 2.07839 2.12352 2.08095 1.94208 1.93779 1.93856 1.88061 1.88139 1.88078 2.09789 2.09051 2.09478 2.09139 2.06822 2.12358 2.10732 2.08162 2.09425 2.11434 2.07837 2.09048 2.07449 2.10326 2.10543 -1.78817 0.92653 2.22419 -1.34430 -3.13284 -0.99916 1.05412 -0.87864 1.25504 -2.97487 2.94665 -0.22231 0.22733 -2.94163 3.12719 -1.02284 1.00411 0.96516 3.09832 -1.15792 -1.08299 1.05017 3.07712 -1.05763 1.03698 3.12944 3.10966 -1.07892 1.01354 1.06622 -3.12236 -1.02989 3.11232 -0.02449 -0.00258 -3.13939 -3.11323 0.02633 0.00095 3.14051 0.00243 -3.14029 3.13922 -0.00349 0.00087 -3.14138 -3.13863 0.00231 -0.00061 3.14064 -3.14107 0.00018 -0.00105 3.14089 3.14121 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000015 0.004186 0.001327 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.271358e-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 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 3 16 5 17 4 12 13 6 14 15 7 8 18 19 20 9 21 10 22 11 23 11 24 25 1.4135 1.4853 1.0295 1.4109 1.0287 1.5412 1.1196 1.106 1.5436 1.1063 1.1104 1.4248 1.422 1.1063 1.1059 1.1047 1.4098 1.0982 1.4109 1.0936 1.4157 1.0965 1.4153 1.0967 1.0951 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 1 4 4 12 3 3 3 6 6 14 2 2 7 4 4 4 18 18 19 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 16 16 5 17 17 4 12 13 12 13 13 6 14 15 14 15 15 7 8 8 18 19 20 19 20 20 9 21 21 10 22 22 11 23 23 11 24 24 10 25 25 115.2975 111.0397 112.9799 120.5767 118.0717 116.936 110.4441 112.1487 107.7536 109.3553 109.9441 107.1168 112.1997 108.5995 109.4694 110.3263 109.3914 106.6979 119.0825 121.6672 119.2323 111.2736 111.0268 111.0722 107.7508 107.7959 107.7596 120.1994 119.7797 120.0203 119.8268 118.5051 121.668 120.739 119.2693 119.9916 121.141 119.0832 119.7758 118.8613 120.5071 120.6315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 16 16 2 2 2 16 16 16 1 1 17 17 1 1 1 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 2 2 8 8 2 2 7 7 5 5 21 21 5 5 22 22 7 7 23 23 8 8 24 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 2 3 3 3 3 3 3 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 17 5 17 4 12 13 4 12 13 7 8 7 8 6 14 15 6 14 15 6 14 15 18 19 20 18 19 20 18 19 20 9 21 9 21 10 22 10 22 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 -102.5578 53.1438 127.3161 -76.9823 -179.49 -57.2397 60.4049 -50.3103 71.9401 -170.4154 168.9069 -12.6511 12.9399 -168.6181 179.1527 -58.6264 57.5103 55.2762 177.4971 -66.3662 -62.0671 60.1537 176.2904 -60.6239 59.3879 179.2766 178.1423 -61.8459 58.0428 61.0632 -178.925 -59.0363 178.3368 -1.3918 -0.1437 -179.8723 -178.3881 1.4937 0.0516 179.9335 0.1371 -179.9254 179.865 -0.1975 0.0488 -179.9883 -179.8292 0.1337 -0.0364 179.9445 -179.9734 0.0074 -0.057 179.9622 179.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1097 AuxInfo=1/0/N:6,4,11,9,10,7,8,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25NNCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s1;s2;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384333 0.000000 1.458050 2.303830 0.000000 2.449735 3.661295 1.526648 0.000000 2.436745 1.404064 3.648062 4.877631 0.000000 3.799937 4.820609 2.516920 1.520964 6.147719 0.000000 3.696439 2.429690 4.712586 6.069782 1.398143 7.221938 0.000000 2.851191 2.429372 4.279665 5.199913 1.398080 6.626625 2.416035 0.000000 4.850301 3.705269 6.001950 7.281942 2.421510 8.513713 1.394779 2.789759 0.000000 4.241640 3.705079 5.668429 6.574532 2.421455 8.014999 2.789642 1.394862 2.415903 0.000000 5.068557 4.200206 6.402016 7.497950 2.796142 8.861538 2.415898 2.416070 1.394802 1.394900 0.000000 2.110919 2.553412 1.097853 2.151422 3.893701 2.743604 4.737654 4.735686 6.074339 6.072818 6.641961 0.000000 2.102763 2.574768 1.097337 2.153047 3.921383 2.737208 4.876940 4.650319 6.191981 6.015189 6.673866 1.773313 0.000000 2.691918 3.977197 2.163865 1.096781 5.058837 2.145235 6.348435 5.154097 7.475116 6.491599 7.536437 3.063995 2.506287 0.000000 2.706225 3.968287 2.164922 1.096855 5.044561 2.145494 6.247812 5.241367 7.385066 6.555653 7.517420 2.498806 3.065709 1.765441 0.000000 1.020334 1.965573 2.031237 2.640821 2.690338 4.052363 3.926237 2.886206 4.963407 4.189320 5.069920 2.394093 2.942849 2.985946 2.461393 0.000000 2.076076 1.014655 2.407163 3.908838 2.070704 4.814140 2.585278 3.323418 3.973439 4.488832 4.745709 2.293135 2.520337 4.410461 4.286584 2.632116 0.000000 4.127490 4.979542 2.779054 2.169264 6.331215 1.094689 7.273909 6.962302 8.600309 8.338460 9.070675 2.552108 3.099435 3.064806 2.502481 4.278068 4.793753 0.000000 4.118484 4.987399 2.778992 2.169274 6.343233 1.094651 7.361726 6.896766 8.678816 8.288165 9.086947 3.111291 2.545362 2.501593 3.064989 4.601763 4.906415 1.774860 0.000000 4.602135 5.745157 3.467830 2.159431 7.015940 1.094482 8.158652 7.350336 9.409558 8.718084 9.657245 3.744893 3.741026 2.470984 2.470640 4.733384 5.828839 1.771864 1.771808 0.000000 4.037482 2.672475 4.764205 6.225093 2.163975 7.202631 1.087201 3.406569 2.146465 3.876768 3.395737 4.601171 4.828065 6.632433 6.472664 4.348179 2.392122 7.131529 7.278564 8.206322 0.000000 2.560558 2.695607 3.994661 4.633930 2.178077 6.120380 3.415112 1.086847 3.876021 2.131251 3.385823 4.624884 4.435242 4.432154 4.633522 2.527627 3.698813 6.578908 6.437979 6.728372 4.326262 0.000000 5.807805 4.581179 6.865073 8.207087 3.405277 9.371200 2.154182 3.875890 1.086131 3.400089 2.153928 6.836949 7.004251 8.455815 8.324036 5.932532 4.673983 9.386330 9.504753 10.304810 2.468550 4.962099 0.000000 4.887958 4.581144 6.341237 7.066069 3.405368 8.553729 3.875775 2.154470 3.399933 1.086135 2.153793 6.835063 6.724792 6.861068 6.981034 4.754022 5.441104 8.956819 8.863203 9.159937 4.962893 2.445875 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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 -14.02248 -14.02010 -9.93165 -9.92603 -9.89741 -9.88809 -9.88618 -9.88571 -9.88568 -9.87873 -9.87581 -0.92987 -0.78883 -0.74567 -0.70423 -0.66542 -0.64425 -0.60983 -0.55481 -0.53798 -0.52653 -0.48127 -0.47530 -0.44339 -0.42223 -0.40909 -0.38251 -0.38071 -0.37248 -0.36146 -0.35047 -0.33406 -0.32134 -0.30782 -0.29876 -0.29671 -0.28916 -0.27308 -0.21295 -0.20904 -0.13989 -0.01976 -0.00085 0.06166 0.06690 0.08752 0.11255 0.11560 0.12456 0.13008 0.13405 0.14939 0.15051 0.16182 0.16527 0.17141 0.17806 0.18617 0.19752 0.20796 0.21484 0.22557 0.23247 0.23868 0.25842 0.26967 0.27861 0.29004 0.29426 0.29843 0.30829 0.31515 0.32200 0.32875 0.34610 0.35372 0.36045 0.37606 0.38677 0.39452 0.40454 0.41484 0.42017 0.42471 0.43772 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-0.00662 0.00401 -0.04213 0.00151 0.00186 0.02792 -0.00484 0.08257 -0.05001 0.09356 0.03261 -0.02830 -0.03658 0.00557 0.03478 0.02203 0.04446 -0.08990 -0.14942 0.04503 -0.02406 -0.01031 -0.02400 0.02235 0.15171 0.03913 0.01385 0.02423 -0.01071 -0.00438 0.02535 -0.00002 0.14165 0.11536 -0.07463 0.03857 -0.07260 -0.06688 -0.01390 0.03869 -0.03483 0.01985 0.01175 -0.05025 -0.04868 -0.09922 -0.83917 0.40882 0.47134 -0.15715 -0.79999 0.14231 -0.27413 0.27740 -0.71029 0.08428 0.02380 -0.00072 -0.01383 0.00052 0.00087 0.00025 0.00644 -0.00026 -0.01147 0.00241 0.00010 0.00090 0.00023 -0.00120 0.00037 0.00018 0.00196 0.00016 -0.00145 0.00155 -0.00047 0.00204 -0.00501 -0.00419 0.00144 0.00078 -0.00042 -0.00719 -0.00233 -0.00826 0.00074 0.00746 -0.01495 0.01854 0.03376 -0.08197 -0.03904 -0.00665 0.03446 -0.06203 0.01596 -0.00663 -0.00232 0.04567 -0.09537 -0.01146 -0.16738 -0.03152 -0.01414 -0.00387 0.01329 0.00948 -0.00091 -0.01470 -0.00345 0.02818 0.06290 -0.54015 0.35303 0.20568 0.02665 0.04965 -0.11300 -0.63973 -0.09919 0.22916 0.42122 -0.10316 0.19925 0.17341 0.19707 -0.20497 -0.31665 0.75771 0.42916 -0.11678 0.15777 -0.28028 0.05301 -0.00179 -0.90751 -0.92017 -0.55636 -0.16792 -0.16133 -0.19693 0.34899 -0.26273 -0.65349 2.28452 -0.48270 1.91218 0.01785 -0.16370 -0.06726 0.21517 0.38724 -0.24392 -0.06840 -0.45863 -0.49629 0.58260 1.30933 -0.51455 -0.61792 -0.19437 3.33763 -1.18042 0.68053 -0.09987 0.09284 0.59390 0.18623 -0.25908 -0.16618 -0.24662 0.01436 0.12219 0.61600 -0.03761 1.16898 -0.63885 -0.27203 -0.20256 0.37752 0.08497 0.07055 0.52450 2.27085 -0.86411 -1.41933 0.57935 2.98379 -0.42063 0.88378 -0.35324 2.44943 0.14318 -0.06830 -0.00632 0.16140 -0.00593 -0.00427 -0.00035 -0.00057 -0.00885 0.03131 -0.04117 -0.04125 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15944 0.83075 0.85357 0.78438 0.87531 1.04439 1.10377 0.06038 0.25532 0.24498 1.15904 0.83122 0.81615 0.73286 0.92652 0.93328 1.26424 0.11036 0.14044 0.51328 1.17428 0.81423 0.73545 0.61232 0.81564 0.88738 0.95557 0.03052 0.13752 0.24484 1.17424 0.81426 0.72594 0.59380 0.85962 0.89170 0.93009 0.05790 0.14302 0.18991 1.17437 0.81409 0.77122 0.25538 0.83856 0.95493 0.80100 -0.08030 -0.17383 0.18316 1.17421 0.81437 0.72605 0.67067 0.88548 0.91444 0.92587 0.14910 0.20231 0.21712 1.17427 0.81416 0.74542 0.50970 0.91995 0.92134 0.81767 0.09744 0.15718 0.27098 1.17427 0.81416 0.74679 0.51157 0.93708 0.91610 0.80635 0.11384 0.12175 0.26901 1.17439 0.81415 0.75740 0.49573 0.92687 0.93583 0.75827 0.04323 0.05399 0.24468 1.17440 0.81412 0.75652 0.50575 0.92380 0.94266 0.75258 -0.03634 0.12863 0.24574 1.17433 0.81420 0.75052 0.50338 0.93530 0.91202 0.79316 0.15138 -0.01795 0.25913 0.52147 0.29501 0.51785 0.24629 0.51553 0.25311 0.51867 0.28654 0.51351 0.23589 0.50351 0.22138 0.51531 0.27598 0.51485 0.27093 0.51504 0.26033 0.52027 0.26184 0.51727 0.22127 0.52123 0.25458 0.52143 0.25404 0.52101 0.25286 2.6864 -1.2163 1.3487 3.2427 -61.0758 -61.4141 -70.9685 -0.7704 1.0501 0.7444 3.4103 3.0720 -6.4824 -0.7704 1.0501 0.7444 -32.2259 -1.8969 -1.6749 -18.8770 2.3984 1.5922 2.1312 0.5756 -0.1344 2.6872 -3463.1092 -359.6623 -102.0220 35.3959 -15.0024 -0.5473 -3.3644 -1.3395 1.6330 -634.6382 -645.1715 -88.9661 0.5968 0.4152 0.3494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:6,4,11,9,10,7,8,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25NNCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s1;s2;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.413524 0.000000 1.485289 2.449171 0.000000 2.486077 3.783416 1.541210 0.000000 2.453143 1.410950 3.411557 4.703243 0.000000 3.865700 5.006144 2.560404 1.543573 5.886635 0.000000 3.737953 2.444415 4.553336 5.965795 1.424806 7.031150 0.000000 2.888916 2.473726 3.818255 4.795461 1.421961 6.011549 2.455782 0.000000 4.905731 3.736289 5.705185 7.046485 2.457324 8.086425 1.409811 2.828463 0.000000 4.296857 3.752834 5.139886 6.093503 2.451176 7.222546 2.819578 1.410881 2.437527 0.000000 5.145519 4.260530 5.964430 7.115788 2.850142 8.184459 2.456018 2.461500 1.415690 1.415305 0.000000 2.171015 2.753432 1.119550 2.184593 3.892101 2.768721 4.803608 4.602052 6.065177 5.906140 6.548997 0.000000 2.105050 2.702104 1.106032 2.182096 3.252665 2.826634 4.295957 3.517939 5.287966 4.679876 5.462865 1.790417 0.000000 2.709020 4.044273 2.164909 1.106285 4.711098 2.189254 6.063836 4.472421 6.992710 5.677403 6.842790 3.091715 2.500845 0.000000 2.715351 4.049035 2.179252 1.110406 5.142616 2.180317 6.413191 5.324722 7.575066 6.684561 7.706770 2.556224 3.096288 1.778422 0.000000 1.029549 2.025578 2.111887 2.668143 3.173112 4.127234 4.404296 3.601277 5.602818 4.999648 5.863206 2.587895 2.987525 2.939369 2.458873 0.000000 2.103510 1.028687 2.752715 4.183689 2.089007 5.234686 2.601523 3.371109 4.003850 4.535869 4.804348 2.626909 3.053016 4.665808 4.386191 2.548449 0.000000 4.198985 5.193116 2.835995 2.201261 6.213489 1.106264 7.238037 6.568301 8.387984 7.820198 8.659708 2.584802 3.215659 3.114802 2.543186 4.394970 5.205971 0.000000 4.197140 5.190741 2.822342 2.197859 5.861246 1.105889 6.929448 5.898183 7.864321 6.977601 7.898744 3.112443 2.638615 2.556407 3.107465 4.685992 5.444522 1.786837 0.000000 4.677692 5.924934 3.522319 2.197567 6.797259 1.104741 8.007997 6.793996 9.035760 7.986496 9.040153 3.792784 3.830341 2.532339 2.526321 4.798190 6.216113 1.786424 1.785708 0.000000 4.067961 2.670880 4.780568 6.271749 2.188662 7.261501 1.098154 3.451659 2.177763 3.917726 3.449079 4.776317 4.631199 6.548224 6.639932 4.641375 2.389113 7.302873 7.218831 8.283891 0.000000 2.538497 2.695452 3.434001 4.104946 2.168493 5.382670 3.439108 1.093646 3.921940 2.192439 3.459874 4.388726 3.247412 3.610555 4.610469 3.161734 3.701406 6.059579 5.338864 6.048343 4.344765 0.000000 5.866657 4.610624 6.615446 8.014648 3.446242 8.998259 2.168294 3.924945 1.096509 3.434965 2.181383 6.860542 6.185992 8.022847 8.536448 6.540740 4.699255 9.226523 8.751446 9.981996 2.495334 5.018364 0.000000 4.945210 4.636808 5.732871 6.476689 3.440065 7.578490 3.916284 2.167405 3.433779 1.096721 2.178887 6.611274 5.242728 5.889676 7.090505 5.604605 5.496098 8.292737 7.291257 8.236786 5.014435 2.518286 4.345530 0.000000 6.217295 5.355571 7.006367 8.118202 3.945234 9.150066 3.448621 3.453630 2.185731 2.186710 1.095092 7.607125 6.446912 7.784591 8.738892 6.930667 5.881860 9.658526 8.802153 9.984271 4.353389 4.367910 2.519732 2.517930 0.000000 2.8427457 0.4381658 0.4096545 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4150 LenP2D= 14252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.24D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -459.935820362856 -460.012430438266 -0.076610075410 -460.158063367134 -0.145632928868 -460.163541657588 -0.005478290454 -460.178039303842 -0.014497646253 -460.178267258468 -0.000227954626 -460.178287277983 -0.000020019515 -460.178292384440 -0.000005106457 -460.178248298818 0.000044085622 -460.178248314862 -0.000000016044 -460.178248454039 -0.000000139177 -460.178248492612 -0.000000038573 -460.178248500465 -0.000000007853 -460.178248500542 -0.000000000076 -460.178248500555 -0.000000000014 -460.178248501 15 4.584723188459e+02 -2.215547723946e+03 7.238977559151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05689936e+00 -4.78541900e-01 5.30633519e-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 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013831846 0.014468837 -0.006227817 -0.045281420 -0.020487525 -0.009692529 0.011901067 0.012496292 -0.006361578 0.000821058 0.000092654 -0.001868292 0.031153933 -0.000958988 -0.005593365 0.004687433 0.000196518 0.001338460 -0.007182271 -0.016463143 0.000878540 0.001276145 0.023443535 0.001260733 -0.000919424 -0.007558224 -0.000436282 -0.001023104 0.003519280 -0.000234710 -0.018858651 0.006570398 0.000977402 0.003023937 -0.012742526 0.008009419 -0.001891177 -0.001360086 -0.005508572 -0.003900772 0.003998950 -0.003471834 -0.002080318 0.003930623 0.006847078 0.000918459 0.010232121 0.015758354 0.004194121 -0.008697477 0.005751129 0.002157819 -0.006015249 0.004344426 0.001738863 -0.003264005 -0.006185836 0.006325151 0.002802028 0.000683080 0.003343872 -0.006776046 0.000276075 0.007426673 -0.000204402 -0.001294307 -0.004031345 -0.005239377 0.000453133 -0.001075507 0.006528371 -0.000263441 -0.006556390 0.001487438 0.000560736 0.045281420 0.009653336 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.194877875557 -460.194934956427 -0.000057080870 -460.194934738991 0.000000217436 -460.194935478823 -0.000000739833 -460.194999339593 -0.000063860770 -460.194999417081 -0.000000077487 -460.194999455274 -0.000000038193 -460.194999537430 -0.000000082156 -460.194999539358 -0.000000001928 -460.194999539403 -0.000000000045 -460.194999539408 -0.000000000005 -460.194999539421 -0.000000000013 -460.194999539 12 4.577277210070e+02 -2.210875520405e+03 7.221623254579e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -14.026854 -14.018295 -9.933921 -9.924840 -9.901231 -9.891854 -9.889932 -9.889658 -9.888849 -9.881709 -9.881390 -0.903515 -0.775755 -0.736170 -0.695592 -0.657785 -0.638896 -0.599570 -0.540770 -0.536636 -0.522556 -0.474440 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2.569890 2.917461 2.962328 2.917241 2.941863 2.945033 3.030695 2.928153 2.814098 2.851650 2.885656 2.705855 2.653994 2.602065 2.732268 2.629998 2.694948 2.603823 2.518696 2.547662 2.671572 2.820978 2.749311 3.525619 3.062010 3.663768 57.411195 57.411814 57.408367 57.405711 57.397543 57.375966 57.391380 57.395532 57.380596 80.086604 80.053650 4.577277210070D+02 PT1493.100S 2017-05-18T06:30:39.000+02:00 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 N N C C C C C C C C C H H H H H H H H H H H H H H -0.212297 -0.427386 -0.407752 -0.380489 0.461424 -0.679616 -0.428116 -0.410925 -0.204548 -0.207847 -0.275456 0.183522 0.235859 0.231367 0.194788 0.250598 0.275111 0.208712 0.214221 0.224624 0.217892 0.261457 0.224188 0.224536 0.226131 0.00000 -9.89185 -9.88993 -9.88966 -9.88885 -9.88171 -9.88139 -0.90352 -0.77575 -0.73617 -0.69559 -0.65779 -0.63890 -0.59957 -0.54077 -0.53664 -0.52256 -0.47444 -0.46287 -0.43354 -0.41790 -0.41292 -0.37637 -0.37254 -0.36399 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-0.00239 0.00079 0.00022 -0.00071 -0.00616 -0.00529 -0.00461 0.00158 -0.00450 0.00754 -0.02812 -0.00312 -0.09606 -0.02228 0.04340 -0.05150 -0.03956 0.01201 -0.01096 0.04275 0.00080 -0.11230 -0.16146 -0.01747 0.01116 -0.00239 -0.00003 0.01828 0.00052 -0.00120 0.00733 -0.00479 -0.00044 0.02786 -0.05027 -0.63156 -0.24841 0.18638 0.04757 -0.17674 -0.60154 -0.20286 0.17539 0.23502 0.32243 0.18644 -0.19696 0.09711 0.09100 -0.07880 -0.85797 0.33545 -0.01010 0.43608 0.52520 -0.25768 0.06067 -0.87323 -0.44466 -0.44417 -0.38364 0.34395 0.08164 1.00837 0.21637 -0.05254 2.00334 -1.27577 1.38379 -0.15588 0.08823 -0.12499 0.45213 0.07762 -0.15428 -0.20385 0.00251 -0.30795 0.02701 -0.76819 -1.20647 -2.70001 -1.78262 0.72718 0.15612 1.43942 0.89975 -0.10826 0.34317 0.31925 -0.35721 -0.05422 -0.23011 0.37581 0.52174 0.04676 -0.30376 1.21521 0.15496 -0.62196 0.02797 0.29033 0.17014 -0.03395 0.55492 -1.49665 1.90907 -0.98546 0.04808 3.03031 -1.16377 0.24840 -0.57441 -2.00016 -1.13583 -0.07012 -0.00243 0.14926 -0.00045 -0.00761 -0.00413 0.00688 -0.01279 -0.04498 -0.03457 -0.02594 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15937 0.83101 0.83581 0.77476 0.88486 1.16449 0.97260 0.11357 0.40248 0.15002 1.15912 0.83122 0.81539 0.74609 0.91703 0.94222 1.23116 0.14390 0.16456 0.47693 1.17438 0.81426 0.73616 0.60766 0.84224 0.90200 0.87302 0.06708 0.16815 0.15455 1.17429 0.81429 0.72463 0.61053 0.86275 0.90043 0.89397 0.07322 0.16671 0.14902 1.17446 0.81409 0.77280 0.30750 0.83659 0.93420 0.78431 -0.05916 -0.15202 0.13278 1.17425 0.81440 0.72457 0.68442 0.89029 0.91627 0.89557 0.17660 0.21602 0.18414 1.17432 0.81419 0.74471 0.53208 0.89238 0.91016 0.83037 0.10646 0.16648 0.25665 1.17433 0.81416 0.74870 0.52468 0.91818 0.89688 0.81467 0.12713 0.12379 0.22949 1.17443 0.81418 0.75698 0.50967 0.90004 0.91838 0.78037 0.09362 0.04230 0.20545 1.17444 0.81415 0.75649 0.51692 0.89096 0.92786 0.77884 -0.01688 0.13688 0.21646 1.17438 0.81424 0.75018 0.52006 0.90667 0.89759 0.81073 0.14958 0.00786 0.24527 0.51276 0.31149 0.51438 0.25635 0.51204 0.26434 0.51333 0.29988 0.50352 0.22893 0.49862 0.24128 0.51056 0.28074 0.51020 0.27572 0.51092 0.26777 0.51560 0.27215 0.51121 0.22654 0.51695 0.26655 0.51685 0.26720 0.51637 0.26187 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 N N C C C C C C C C C H H H H H H H H H H H H H H -0.288966 -0.427612 -0.339492 -0.369839 0.454458 -0.676527 -0.427810 -0.372013 -0.195413 -0.196102 -0.276554 0.175746 0.229270 0.223623 0.186789 0.267543 0.260097 0.208699 0.214074 0.221309 0.212250 0.262256 0.216501 0.215951 0.221762 0.00000 1.12151171e+00 -5.30841739e-01 2.01273909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8506 -1.3493 0.5116 3.1950 -61.4202 -61.5614 -68.4606 -0.1353 4.5760 -2.9635 2.3939 2.2527 -4.6465 -0.1353 4.5760 -2.9635 -32.3292 0.0055 -14.6068 -18.8203 0.0118 -12.7901 -0.0728 1.6856 -5.0161 1.3801 -3072.6264 -359.2098 -256.2264 -4.6547 15.2770 -35.1297 23.8038 -45.6055 44.7521 -570.2711 -579.6582 -113.4833 2.4649 -11.3939 -14.8812 0 -460.1949995 2.944E-9 2.534E-5 1.7797703,1.6748172,-3.4545875,-0.1005836,3.4021745,-2.2032712 C01 [X(C9H14N2)] 1.1215117 -0.5308417 0.2012739 @ -0.000035789 0.000004621 -0.000004606 -0.000089315 0.000010272 -0.000012882 0.000012863 -0.000017768 -0.000027931 0.000001185 0.000001407 -0.000000832 0.000149668 -0.000037927 0.000058701 -0.000001446 -0.000001222 -0.000005669 -0.000036288 -0.000012940 -0.000010445 -0.000028138 0.000046938 -0.000016695 0.000018574 0.000009311 0.000012563 0.000011549 -0.000022142 0.000010494 -0.000012783 0.000007573 -0.000003946 0.000001430 0.000000453 0.000003939 -0.000007237 -0.000004980 0.000006115 -0.000003922 -0.000002756 -0.000004877 0.000001962 0.000000432 -0.000003713 -0.000010896 -0.000014027 -0.000003009 0.000017554 0.000048173 -0.000005619 -0.000003313 -0.000005286 -0.000003800 -0.000000180 -0.000002210 -0.000004601 -0.000000055 -0.000004130 -0.000001616 0.000004404 0.000000459 0.000006624 0.000008838 -0.000007559 0.000000707 -0.000001606 -0.000002303 0.000005447 0.000002407 0.000004807 -0.000000731 0.000000534 0.000000803 0.000006382 136.1097 AuxInfo=1/0/N:6,4,11,9,10,7,8,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25NNCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s1;s2;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000052792 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:6,4,11,9,10,7,8,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25NNCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s1;s2;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5450.inp" -scrdir="/scratch/" chk=000052792-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 000052792 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000137 0.000037 0.065044 0.024693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.311288e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.7904692498 138 320 138 41 41 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 25 25 25 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 0 136.1097 AuxInfo=1/0/N:6,4,11,9,10,7,8,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25NNCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s1;s2;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.413525 0.000000 1.485290 2.449171 0.000000 2.486076 3.783416 1.541209 0.000000 2.453143 1.410951 3.411558 4.703243 0.000000 3.865700 5.006144 2.560403 1.543573 5.886635 0.000000 3.737954 2.444415 4.553337 5.965795 1.424806 7.031149 0.000000 2.888917 2.473727 3.818254 4.795461 1.421961 6.011548 2.455782 0.000000 4.905731 3.736290 5.705185 7.046485 2.457324 8.086424 1.409811 2.828463 0.000000 4.296857 3.752834 5.139886 6.093502 2.451175 7.222545 2.819577 1.410882 2.437527 0.000000 5.145519 4.260531 5.964430 7.115788 2.850142 8.184458 2.456018 2.461499 1.415690 1.415305 0.000000 2.171015 2.753431 1.119550 2.184593 3.892102 2.768721 4.803608 4.602052 6.065177 5.906140 6.548997 0.000000 2.105051 2.702104 1.106032 2.182096 3.252665 2.826633 4.295957 3.517939 5.287966 4.679875 5.462865 1.790417 0.000000 2.709019 4.044273 2.164908 1.106285 4.711098 2.189254 6.063836 4.472421 6.992710 5.677403 6.842789 3.091715 2.500845 0.000000 2.715350 4.049035 2.179252 1.110406 5.142616 2.180317 6.413191 5.324722 7.575066 6.684561 7.706770 2.556224 3.096288 1.778422 0.000000 1.029549 2.025578 2.111887 2.668143 3.173112 4.127235 4.404296 3.601278 5.602819 4.999648 5.863206 2.587896 2.987526 2.939368 2.458873 0.000000 2.103510 1.028686 2.752715 4.183688 2.089007 5.234686 2.601522 3.371108 4.003849 4.535868 4.804347 2.626909 3.053017 4.665807 4.386191 2.548449 0.000000 4.198984 5.193115 2.835994 2.201261 6.213489 1.106265 7.238036 6.568300 8.387984 7.820198 8.659707 2.584802 3.215659 3.114802 2.543186 4.394970 5.205971 0.000000 4.197140 5.190741 2.822342 2.197860 5.861247 1.105889 6.929449 5.898183 7.864322 6.977601 7.898744 3.112444 2.638616 2.556407 3.107465 4.685993 5.444523 1.786837 0.000000 4.677692 5.924934 3.522319 2.197567 6.797260 1.104742 8.007998 6.793996 9.035761 7.986496 9.040153 3.792784 3.830341 2.532339 2.526321 4.798190 6.216113 1.786424 1.785709 0.000000 4.067961 2.670880 4.780569 6.271749 2.188662 7.261500 1.098154 3.451659 2.177763 3.917726 3.449079 4.776317 4.631200 6.548224 6.639932 4.641375 2.389113 7.302873 7.218832 8.283891 0.000000 2.538498 2.695453 3.434002 4.104946 2.168492 5.382670 3.439108 1.093645 3.921939 2.192439 3.459873 4.388727 3.247412 3.610555 4.610470 3.161735 3.701406 6.059579 5.338865 6.048344 4.344764 0.000000 5.866658 4.610624 6.615446 8.014647 3.446242 8.998258 2.168294 3.924945 1.096509 3.434965 2.181384 6.860542 6.185992 8.022847 8.536448 6.540740 4.699254 9.226522 8.751446 9.981997 2.495334 5.018364 0.000000 4.945211 4.636809 5.732872 6.476689 3.440065 7.578490 3.916284 2.167405 3.433779 1.096721 2.178887 6.611274 5.242728 5.889677 7.090506 5.604605 5.496097 8.292738 7.291258 8.236787 5.014435 2.518286 4.345530 0.000000 6.217296 5.355573 7.006368 8.118202 3.945234 9.150066 3.448622 3.453631 2.185732 2.186710 1.095093 7.607125 6.446912 7.784591 8.738892 6.930668 5.881860 9.658526 8.802154 9.984272 4.353389 4.367910 2.519732 2.517930 0.000000 C9H14N2 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 0 136.1097 AuxInfo=1/0/N:6,4,11,9,10,7,8,3,5,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:25NNCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s3;s2;s4;s5;s5;s7;s8;s9s10;s3;s3;s4;s4;s1;s2;s6;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.8427453 0.4381658 0.4096545 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= 4465 NPrTT= 22428 LenC2= 4150 LenP2D= 14252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.24D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -459.972264459410 -460.040426410930 -0.068161951520 -460.174827052803 -0.134400641873 -460.178461136437 -0.003634083635 -460.194605623749 -0.016144487312 -460.194933387078 -0.000327763329 -460.194955651632 -0.000022264554 -460.194961453225 -0.000005801593 -460.195026848541 -0.000065395316 -460.195026626395 0.000000222147 -460.195027075365 -0.000000448970 -460.195027113340 -0.000000037975 -460.195027118468 -0.000000005128 -460.195027118525 -0.000000000057 -460.195027118537 -0.000000000012 -460.195027118536 0.000000000001 -460.195027119 16 4.577275586501e+02 -2.210875218882e+03 7.221621638633e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348561. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.41D+02 1.03D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 5.84D+01 1.75D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 2.59D-01 6.12D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 4.63D-05 9.41D-04. 38 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 1.05D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 6.48D-13 6.44D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 3.16D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.522 7.512 109.300 14.983 -6.957 73.144 243.855 22.183 215.824 42.630 -18.352 120.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT776S 2017-05-18T06:34:10.000+02:00 -14.02686 -14.01829 -9.93393 -9.92484 -9.90124 -9.89186 -9.88994 -9.88966 -9.88885 -9.88171 -9.88140 -0.90351 -0.77576 -0.73617 -0.69559 -0.65779 -0.63890 -0.59957 -0.54077 -0.53664 -0.52256 -0.47444 -0.46287 -0.43354 -0.41790 -0.41293 -0.37637 -0.37254 -0.36399 -0.35669 -0.34608 -0.32935 -0.31747 -0.30507 -0.29948 -0.29420 -0.28449 -0.25260 -0.20880 -0.19271 -0.16139 -0.02098 -0.00544 0.06108 0.06423 0.08635 0.11283 0.11499 0.11930 0.12406 0.13349 0.14415 0.14696 0.15723 0.15841 0.16865 0.17419 0.17971 0.19568 0.19750 0.21312 0.21975 0.22358 0.23605 0.24652 0.27125 0.27511 0.28403 0.29190 0.29463 0.30337 0.31608 0.32599 0.33370 0.34818 0.35537 0.36672 0.37496 0.38259 0.39064 0.39950 0.41098 0.41904 0.43270 0.43458 0.44655 0.45881 0.46558 0.48722 0.50303 0.51280 0.53678 0.59132 0.62016 0.62614 0.64160 0.67048 0.67473 0.70036 0.72912 0.74553 0.79532 0.84331 0.85963 0.91569 0.93167 0.94226 0.94507 0.97863 0.98962 0.99488 1.01346 1.02682 1.04420 1.07739 1.08171 1.10978 1.12488 1.14788 1.18222 1.19666 1.25892 1.29004 1.32776 1.43409 1.49823 1.52392 22.29390 22.50440 22.55631 22.57424 22.60181 22.64529 22.65208 22.69015 22.78582 31.46420 31.53401 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 N N C C C C C C C C C H H H H H H H H H H H H H H -0.288988 -0.427544 -0.339458 -0.369892 0.454220 -0.676554 -0.427761 -0.371885 -0.195424 -0.196072 -0.276543 0.175747 0.229273 0.223639 0.186805 0.267546 0.260089 0.208711 0.214093 0.221323 0.212233 0.262251 0.216485 0.215947 0.221758 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.021442 -0.167455 0.065563 0.040552 0.454220 -0.032427 -0.215528 -0.109634 0.021061 0.019875 -0.054785 0.00000 -1.11512545e+00 -5.71962250e-01 9.73643168e-02 1.53522140e+02 7.51200332e+00 1.09299938e+02 1.49825688e+01 -6.95722258e+00 7.31444173e+01 -6.8770 -0.0005 -0.0004 0.0005 6.6407 16.0136 34.3303 52.1227 67.5577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2586 51.7677 67.5262 112.8468 175.8115 223.1281 227.7645 251.9964 321.2444 389.8775 409.4659 473.9706 500.7284 517.9460 593.5744 613.8216 693.4066 708.3397 756.3593 760.0015 815.8191 827.5791 888.7742 891.8404 908.4259 958.9850 978.7894 980.5677 1015.5582 1020.6371 1067.9922 1078.3243 1123.9814 1138.4466 1162.6755 1168.9517 1175.5745 1231.3856 1280.1977 1285.7996 1303.9599 1310.2541 1364.1497 1380.7895 1393.3586 1424.3572 1453.7210 1472.0268 1478.9802 1480.4987 1484.7145 1493.1145 1514.8403 1595.9252 1621.0183 2866.0657 2968.1316 2978.3228 3023.1459 3042.2065 3075.8279 3080.0012 3105.0383 3122.6969 3134.1458 3158.0240 3170.7870 3409.1124 3419.9942 4.1478 3.7595 1.5872 2.5798 3.5333 2.9828 1.3243 2.5260 4.3694 2.0549 2.9656 1.7676 2.7881 3.5637 3.0744 6.3518 2.0163 1.5643 1.7474 1.0929 4.1936 1.2860 1.4479 1.1940 1.6369 1.3455 4.1107 1.4298 2.6567 2.3193 2.1941 1.7169 1.9186 3.5690 1.2367 1.4741 1.2272 1.2987 1.1321 1.6979 1.3350 1.6806 1.4981 3.2406 1.2072 1.9556 1.5099 1.0881 1.3105 1.0510 1.2895 1.2427 1.6940 4.9228 6.2090 1.0712 1.0644 1.0360 1.0872 1.0977 1.1007 1.0994 1.0870 1.0863 1.0932 1.0967 1.0968 1.0757 1.0753 0.0029 0.0059 0.0043 0.0194 0.0643 0.0875 0.0405 0.0945 0.2657 0.1840 0.2929 0.2340 0.4119 0.5633 0.6382 1.4100 0.5712 0.4624 0.5890 0.3719 1.6445 0.5189 0.6738 0.5596 0.7959 0.7291 2.3203 0.8100 1.6143 1.4235 1.4745 1.1763 1.4281 2.7253 0.9850 1.1867 0.9992 1.1603 1.0932 1.6539 1.3374 1.6999 1.6426 3.6402 1.3809 2.3376 1.8800 1.3891 1.6889 1.3573 1.6747 1.6323 2.2903 7.3873 9.6128 5.1844 5.5247 5.4144 5.8544 5.9856 6.1355 6.1449 6.1746 6.2411 6.3267 6.4440 6.4970 7.3657 7.4100 0.7297 0.5815 0.5697 4.2345 0.0932 1.1662 1.5121 5.0174 1.0113 15.4992 0.0546 92.8048 35.8611 13.7916 15.5410 0.6836 52.9729 73.4449 83.4442 5.1222 1.6679 0.7668 10.8049 4.0164 6.4376 0.1614 2.4065 2.7401 2.4138 9.1382 4.9666 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