Gaussian 09 GINC-KIMIK2025 CBGUSER 000173880 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.16989999999993 1 1 AuxInfo=1/0/N:14,17,16,11,10,12,9,8,7,15,13,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s7;s6;s4;s5;s7;s2s9;s1;s3s12;s10s13;s11s15;s8;s9;s10;s11;s12;s14;s14;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3710.inp" -scrdir="/scratch/" chk=000173880.chk nprocshared=4 mem=7500MB #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 000173880 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 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 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 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 16 17 6 8 14 13 28 29 15 30 31 5 6 10 7 11 9 8 12 18 13 19 16 20 17 21 15 22 16 23 24 25 17 26 27 1.3882 1.3776 1.463 1.4093 1.0113 1.0113 1.409 1.0113 1.0114 1.4336 1.4185 1.4163 1.4139 1.4172 1.4034 1.3928 1.4042 1.0849 1.3904 1.086 1.3989 1.087 1.3975 1.087 1.3915 1.0894 1.3886 1.0932 1.0932 1.0933 1.3869 1.0873 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 13 13 28 15 15 30 5 5 6 4 4 7 1 1 4 5 5 8 1 1 7 6 6 13 4 4 16 5 5 17 7 7 15 2 2 9 1 1 1 23 23 24 3 3 12 10 10 13 11 11 15 1 1 1 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 8 14 14 28 29 29 30 31 31 6 10 10 7 11 11 4 9 9 8 12 12 7 18 18 13 19 19 16 20 20 17 21 21 15 22 22 9 16 16 23 24 25 24 25 25 12 17 17 13 26 26 15 27 27 119.9203 122.7478 117.3319 120.0401 120.0971 119.8615 120.0791 120.0495 119.8712 119.0403 124.6693 116.2904 118.9192 124.2958 116.785 120.567 117.9333 121.4998 119.664 120.7863 119.5496 121.8892 115.9113 122.1995 120.3829 121.9296 117.6875 121.9823 121.0978 116.9199 122.0181 121.0796 116.9023 120.8606 119.8837 119.2556 120.2098 120.1545 119.6357 110.6892 108.4844 108.4771 108.5631 108.5661 112.0726 120.1914 120.2302 119.5783 120.209 119.1048 120.6862 119.9716 119.2212 120.8072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 8 8 14 14 6 6 14 14 6 6 6 8 8 8 28 28 29 29 30 30 31 31 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 1 1 4 4 5 5 12 12 5 5 8 8 6 6 19 19 4 4 20 20 5 5 21 21 7 7 22 22 2 2 9 9 3 3 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 6 6 6 6 8 8 8 8 14 14 14 14 14 14 13 13 13 13 15 15 15 15 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 17 4 9 4 9 7 18 7 18 23 24 25 23 24 25 9 16 9 16 12 17 12 17 7 11 7 11 1 9 1 9 16 20 16 20 8 12 8 12 17 21 17 21 13 19 13 19 1 18 1 18 15 22 15 22 2 16 2 16 13 26 13 26 15 27 15 27 3 17 3 17 10 26 10 26 11 27 11 27 -0.0004 -179.9869 -179.9391 0.0745 0.01 -180.0 179.9519 -0.0581 179.9521 -61.032 60.9371 0.012 119.0278 -119.0031 179.8348 -0.246 0.2503 -179.8305 0.1061 -179.9317 179.9281 -0.1096 0.0004 -179.9805 -179.9983 0.0208 -0.0046 179.9813 179.9942 -0.0199 -179.9813 0.0167 0.02 -179.982 0.0088 -179.977 179.9911 0.0053 179.9758 -0.0158 -0.0054 -179.9971 179.9919 -0.0205 0.0056 179.9932 -0.0142 179.9964 179.9717 -0.0177 -0.0052 179.991 -179.9909 0.0052 179.9293 0.0096 -0.0588 -179.9785 -0.0058 -179.9931 179.9961 0.0088 0.0052 -179.9871 179.9972 0.0049 179.9672 0.0048 -0.029 -179.9914 -179.9293 0.0579 -0.0096 179.9776 -179.9672 0.025 -0.0047 179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7739 LenP2D= 25958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.24D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00858 0.01513 0.01568 0.01568 0.01572 0.01572 0.01789 0.01808 0.01843 0.01888 0.01926 0.01965 0.01982 0.02004 0.02014 0.02014 0.02036 0.02057 0.02074 0.02102 0.02118 0.02125 0.02168 0.02185 0.02207 0.02216 0.07479 0.07578 0.12276 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16096 0.16237 0.21827 0.22418 0.22973 0.23430 0.23621 0.24124 0.24640 0.24833 0.25000 0.25007 0.25029 0.28100 0.34423 0.34444 0.34464 0.34881 0.35100 0.35132 0.35160 0.35186 0.35338 0.35405 0.36012 0.37319 0.38625 0.39919 0.40797 0.40974 0.42317 0.43545 0.43764 0.44131 0.44905 0.45555 0.45729 0.45748 0.45752 0.45756 0.45907 0.46040 0.46379 0.46640 0.47199 0.49908 0.50691 RFO step: Lambda=-4.09331003D-06. 1 2 3 0.00163669 0.00000107 0.00000000 0.00000065 0.00000004 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.68328 2.56723 2.81085 2.60688 1.92286 1.92278 2.61035 1.92222 1.92207 2.72923 2.73142 2.70718 2.73957 2.70242 2.67582 2.67869 2.69698 2.06565 2.67729 2.06418 2.62341 2.06548 2.63002 2.06563 2.66502 2.07125 2.72200 2.07707 2.08354 2.08354 2.73235 2.07042 2.07215 2.12428 2.08403 2.07488 2.11055 2.12283 2.04981 2.11793 2.11435 2.05091 2.10269 2.14688 2.03362 2.07448 2.16996 2.03875 2.05788 2.10148 2.12383 2.06020 2.12420 2.09878 2.14685 2.03130 2.10504 2.09850 2.11152 2.07317 2.13217 2.08490 2.06611 2.11616 2.10183 2.06519 2.09902 2.08380 2.10036 2.12258 2.09078 2.06982 1.90815 1.92182 1.92182 1.89981 1.89981 1.91213 2.13818 2.08622 2.05879 2.10843 2.09234 2.08241 2.12944 2.08198 2.07176 0.00007 -3.14152 -3.14154 0.00006 -0.00003 -3.14159 3.14158 0.00002 3.14144 -1.05531 1.05500 -0.00017 2.08626 -2.08661 3.14145 -0.00019 0.00014 -3.14151 0.00006 -3.14156 3.14148 -0.00015 -0.00001 3.14158 3.14156 -0.00003 -0.00005 3.14154 3.14157 -0.00003 -3.14156 0.00002 0.00001 3.14159 0.00005 -3.14157 -3.14155 0.00002 3.14156 -0.00002 -0.00003 3.14157 -3.14156 0.00003 0.00004 -3.14155 -0.00003 3.14153 3.14159 -0.00004 0.00001 -3.14159 3.14158 -0.00002 3.14152 -0.00002 -0.00007 3.14157 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14159 0.00000 3.14152 -0.00004 -0.00006 3.14157 -3.14154 0.00006 0.00000 -3.14159 -3.14153 0.00006 0.00003 -3.14156 -0.00038 0.00031 0.00004 0.00018 -0.00001 0.00000 0.00014 -0.00002 0.00001 -0.00005 -0.00041 0.00031 -0.00029 0.00032 -0.00034 0.00004 -0.00009 -0.00005 -0.00037 0.00012 0.00001 -0.00010 -0.00010 -0.00007 -0.00037 -0.00001 -0.00009 -0.00008 -0.00007 -0.00006 -0.00008 -0.00004 -0.00005 -0.00019 -0.00026 0.00044 0.00000 0.00003 -0.00002 0.00005 -0.00002 -0.00003 -0.00002 0.00026 -0.00024 0.00001 0.00011 -0.00012 0.00025 -0.00062 0.00037 0.00001 0.00009 -0.00010 -0.00006 0.00008 -0.00002 -0.00010 0.00001 0.00010 -0.00008 0.00006 0.00001 -0.00001 0.00006 -0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00007 0.00008 0.00001 -0.00007 -0.00007 0.00003 0.00003 0.00008 0.00003 -0.00012 0.00009 -0.00003 0.00010 -0.00007 -0.00007 0.00012 -0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 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-0.00039 -0.00016 -0.00094 -0.00002 0.00008 -0.00032 -0.00022 -0.00022 0.00015 -0.00010 -0.00013 -0.00075 -0.00083 0.00158 0.00016 0.00041 -0.00058 0.00060 -0.00001 -0.00059 0.00000 0.00083 -0.00083 0.00003 0.00039 -0.00042 0.00069 -0.00205 0.00136 -0.00001 0.00043 -0.00042 0.00003 0.00047 -0.00050 -0.00057 0.00012 0.00044 -0.00020 0.00008 0.00012 -0.00002 0.00020 -0.00018 0.00000 -0.00031 0.00031 0.00015 -0.00033 0.00018 0.00004 -0.00043 -0.00043 0.00014 0.00013 0.00057 0.00044 -0.00055 0.00011 0.00005 0.00083 -0.00088 -0.00010 0.00089 -0.00079 -0.00003 -0.00004 -0.00003 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00012 0.00005 -0.00003 0.00013 0.00012 0.00019 -0.00017 -0.00011 -0.00008 -0.00004 0.00008 0.00011 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00000 0.00001 -0.00001 0.00004 -0.00003 0.00012 0.00005 -0.00003 0.00012 0.00012 0.00018 -0.00017 -0.00010 -0.00008 -0.00004 0.00008 0.00011 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00007 0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00004 0.00000 -0.00006 -0.00006 0.00001 0.00000 -0.00004 -0.00004 -0.00001 0.00000 2.68283 2.56768 2.81113 2.60723 1.92285 1.92280 2.61063 1.92221 1.92209 2.72877 2.73037 2.70810 2.73886 2.70328 2.67501 2.67890 2.69670 2.06552 2.67647 2.06445 2.62329 2.06524 2.62966 2.06547 2.66410 2.07123 2.72206 2.07676 2.08333 2.08332 2.73248 2.07032 2.07202 2.12354 2.08318 2.07646 2.11070 2.12322 2.04927 2.11851 2.11433 2.05035 2.10266 2.14773 2.03279 2.07451 2.17034 2.03834 2.05859 2.09941 2.12519 2.06021 2.12462 2.09836 2.14687 2.03176 2.10456 2.09792 2.11164 2.07362 2.13197 2.08500 2.06622 2.11614 2.10204 2.06500 2.09902 2.08351 2.10066 2.12271 2.09046 2.07001 1.90819 1.92140 1.92139 1.89994 1.89994 1.91269 2.13859 2.08568 2.05892 2.10848 2.09314 2.08157 2.12933 2.08285 2.07101 0.00003 -3.14156 -3.14157 0.00002 -0.00001 3.14159 3.14159 0.00001 3.14148 -1.05534 1.05512 -0.00013 2.08624 -2.08648 3.14157 -0.00002 -0.00003 3.14158 -0.00001 3.14158 3.14155 -0.00004 -0.00001 3.14158 3.14157 -0.00002 -0.00002 3.14157 3.14158 -0.00001 -3.14158 0.00001 0.00000 3.14159 0.00003 -3.14157 -3.14156 0.00002 3.14158 -0.00002 -0.00002 3.14157 -3.14158 0.00003 0.00002 -3.14156 -0.00002 3.14156 3.14159 -0.00002 0.00000 -3.14159 3.14158 -0.00001 3.14159 -0.00001 -0.00002 3.14156 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 3.14157 -0.00002 -0.00002 3.14157 3.14159 0.00000 0.00000 -3.14158 -3.14157 0.00002 0.00002 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000621 0.000121 0.007084 0.001637 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.595250e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 15 16 17 6 8 14 13 28 29 15 30 31 5 6 10 7 11 9 8 12 18 13 19 16 20 17 21 15 22 16 23 24 25 17 26 27 1.4199 1.3585 1.4874 1.3795 1.0175 1.0175 1.3813 1.0172 1.0171 1.4442 1.4454 1.4326 1.4497 1.4301 1.416 1.4175 1.4272 1.0931 1.4168 1.0923 1.3882 1.093 1.3917 1.0931 1.4103 1.0961 1.4404 1.0991 1.1026 1.1026 1.4459 1.0956 1.0965 -DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 6 6 8 13 13 28 15 15 30 5 5 6 4 4 7 1 1 4 5 5 8 1 1 7 6 6 13 4 4 16 5 5 17 7 7 15 2 2 9 1 1 1 23 23 24 3 3 12 10 10 13 11 11 15 1 1 1 2 2 2 3 3 3 4 4 4 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 14 14 14 15 15 15 16 16 16 17 17 17 8 14 14 28 29 29 30 31 31 6 10 10 7 11 11 4 9 9 8 12 12 7 18 18 13 19 19 16 20 20 17 21 21 15 22 22 9 16 16 23 24 25 24 25 25 12 17 17 13 26 26 15 27 27 121.7124 119.406 118.8816 120.9256 121.629 117.4455 121.3486 121.1431 117.5082 120.475 123.0074 116.5176 118.8589 124.3294 116.8117 117.9076 120.4058 121.6866 118.041 121.7078 120.2512 123.0052 116.3852 120.6097 120.2351 120.9812 118.7837 122.1644 119.4561 118.3795 121.2472 120.426 118.3269 120.265 119.3932 120.3418 121.6149 119.7929 118.5921 109.3292 110.1123 110.112 108.851 108.851 109.5568 122.5085 119.5313 117.9602 120.8042 119.8823 119.3135 122.0082 119.2888 118.7031 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 8 8 14 14 6 6 14 14 6 6 6 8 8 8 28 28 29 29 30 30 31 31 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 1 1 4 4 5 5 12 12 5 5 8 8 6 6 19 19 4 4 20 20 5 5 21 21 7 7 22 22 2 2 9 9 3 3 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 6 6 6 6 8 8 8 8 14 14 14 14 14 14 13 13 13 13 15 15 15 15 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 4 9 4 9 7 18 7 18 23 24 25 23 24 25 9 16 9 16 12 17 12 17 7 11 7 11 1 9 1 9 16 20 16 20 8 12 8 12 17 21 17 21 13 19 13 19 1 18 1 18 15 22 15 22 2 16 2 16 13 26 13 26 15 27 15 27 3 17 3 17 10 26 10 26 11 27 11 0.0038 -179.9957 -179.9972 0.0033 -0.0017 180.0001 179.9993 0.001 179.9911 -60.4649 60.4472 -0.0099 119.5341 -119.5538 179.992 -0.0112 0.008 180.0049 0.0037 180.0018 179.9933 -0.0086 -0.0005 179.9994 179.9982 -0.0018 -0.0026 179.9969 179.9985 -0.002 -179.9983 0.0012 0.0005 180.0 0.0026 -179.9988 -179.9973 0.0013 179.9984 -0.0012 -0.0017 179.9987 -179.9982 0.0017 0.0024 -179.9978 -0.0016 179.9966 179.9998 -0.002 0.0006 -180.0 179.9992 -0.0014 179.9957 -0.0012 -0.0042 179.9989 0.0006 180.0001 -179.9989 0.0006 0.0002 180.0003 179.9998 -0.0001 179.996 -0.0021 -0.0034 179.9985 180.0028 0.0033 -0.0002 -179.9997 -179.9964 0.0035 0.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 AuxInfo=1/0/N:14,17,16,11,10,12,9,8,7,15,13,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s7;s6;s4;s5;s7;s2s9;s1;s3s12;s10s13;s11s15;s8;s9;s10;s11;s12;s14;s14;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818893 0.000000 6.101923 9.933293 0.000000 2.437605 4.257089 5.683434 0.000000 2.820931 5.689536 4.250749 1.433595 0.000000 1.388199 3.713513 6.457732 1.418469 2.457942 0.000000 2.421756 6.454285 3.718456 2.452461 1.413873 2.805870 0.000000 1.377565 6.068139 4.844279 2.796810 2.426576 2.394264 1.392833 0.000000 2.392015 2.427211 7.852419 2.462049 3.756478 1.403368 4.208412 3.659409 0.000000 3.694419 3.706132 6.623333 1.416302 2.524094 2.407820 3.783545 4.209761 2.779995 0.000000 4.235788 6.627372 3.701912 2.520599 1.417243 3.787272 2.411145 3.694028 4.979298 3.037816 0.000000 3.692074 7.848856 2.427684 3.747367 2.450148 4.209556 1.404211 2.416803 5.611435 4.971055 2.771899 0.000000 3.672256 1.409333 8.525531 2.847757 4.280324 2.424131 5.083625 4.817251 1.390393 2.416604 5.241403 6.468707 0.000000 1.463007 5.056775 7.264392 3.798289 4.282280 2.502944 3.730758 2.426680 2.837014 4.910131 5.695100 4.839524 4.226681 0.000000 4.852503 8.526038 1.409028 4.274576 2.841731 5.088128 2.431600 3.695546 6.473599 5.236957 2.410997 1.391505 7.117803 6.114458 0.000000 4.174120 2.424981 7.986097 2.462056 3.799135 2.786822 4.911832 5.034677 2.402243 1.398924 4.435774 6.199890 1.388593 5.085806 6.588555 0.000000 5.068474 7.989565 2.424170 3.796071 2.462043 4.917864 2.796388 4.188984 6.208406 4.434459 1.397476 2.401040 6.592332 6.471685 1.386896 5.831590 0.000000 2.093075 6.911934 4.988377 3.880331 3.426479 3.349720 2.174292 1.084937 4.484896 5.291316 4.583039 2.680722 5.738183 2.544082 4.068471 6.069915 4.842683 0.000000 2.645637 2.616715 8.559908 3.454567 4.638466 2.181958 4.848232 4.020247 1.086007 3.865555 5.938435 6.220611 2.125046 2.480310 7.220303 3.371602 7.099507 4.643564 0.000000 4.608748 4.548867 6.474453 2.185808 2.804229 3.412083 4.201327 4.905327 3.865688 1.086987 2.772602 5.185144 3.378196 5.905794 5.158308 2.124954 4.121595 5.986213 4.950634 0.000000 4.923976 6.475537 4.546413 2.797684 2.186520 4.200509 3.413382 4.601620 5.190679 2.769471 1.087049 3.857821 5.160450 6.381108 3.373459 4.120859 2.123519 5.557964 6.228917 2.138720 0.000000 4.023348 8.534442 2.646048 4.615348 3.434338 4.826835 2.164033 2.647427 6.195588 5.919052 3.861307 1.089420 7.194442 4.913543 2.145884 7.075764 3.384567 2.447705 6.657422 6.217675 4.947060 0.000000 2.113184 6.148712 7.098138 4.550253 4.743431 3.399712 3.882695 2.489864 3.913297 5.784051 6.107924 4.736330 5.303523 1.093190 6.097266 6.096527 6.678699 2.122163 3.560948 6.720484 6.917637 4.565966 0.000000 2.085543 4.794488 7.887463 4.125916 4.761265 2.796753 4.344300 3.125317 2.810281 5.091492 6.158404 5.483246 4.122384 1.093160 6.718305 5.096671 7.003919 3.282367 2.279841 6.115326 6.769459 5.589973 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15921 0.83095 0.83482 0.70656 1.00525 1.00189 1.07473 0.07780 0.05530 0.38507 1.15904 0.83139 0.81302 0.76764 0.94318 0.99589 1.20959 0.18589 0.23881 0.54631 1.15903 0.83141 0.81195 0.76539 0.94163 0.99360 1.21609 0.18613 0.23927 0.55146 1.17423 0.81375 0.75142 0.42965 0.92504 0.91812 0.80897 -0.15575 -0.18804 0.21255 1.17426 0.81371 0.75398 0.42896 0.92789 0.92953 0.78129 -0.14073 -0.15773 0.20882 1.17427 0.81380 0.76010 0.32719 0.94226 0.84396 0.83295 -0.11233 -0.03142 0.19521 1.17421 0.81373 0.75519 0.39606 0.94728 0.92349 0.80273 -0.17968 -0.27793 0.20778 1.17439 0.81386 0.76733 0.53207 0.83247 0.99846 0.75303 0.16589 0.15982 0.19210 1.17416 0.81403 0.73614 0.56937 0.90995 0.93467 0.84693 0.18995 0.11233 0.27341 1.17434 0.81397 0.75091 0.57526 0.93059 0.94260 0.75319 0.10227 0.11502 0.22546 1.17433 0.81398 0.75085 0.56002 0.92456 0.94823 0.75687 0.07550 0.13900 0.22542 1.17421 0.81400 0.73878 0.60138 0.91438 0.93547 0.81977 0.17916 0.17281 0.24925 1.17440 0.81394 0.77104 0.31037 0.84259 0.96622 0.77139 -0.08404 -0.33086 0.16839 1.17419 0.81430 0.73968 0.72397 0.93663 0.79565 0.98629 0.15974 0.10087 0.19829 1.17439 0.81401 0.77113 0.28672 0.84529 0.96318 0.77781 -0.07580 -0.32019 0.17373 1.17430 0.81401 0.74943 0.56968 0.93307 0.93837 0.77474 0.19899 0.09178 0.23026 1.17433 0.81399 0.75373 0.56593 0.94297 0.94008 0.75444 0.19176 0.08326 0.22339 0.51563 0.20870 0.51814 0.22041 0.51772 0.23723 0.51838 0.23727 0.51551 0.24308 0.51183 0.23670 0.51007 0.21820 0.51002 0.21823 0.51457 0.22702 0.51458 0.22537 0.49259 0.17239 0.49433 0.17970 0.49395 0.17893 0.49324 0.17537 -0.7672 2.6380 -0.0059 2.7473 -17.4690 -60.3144 -104.4385 -1.4527 0.0806 0.0058 43.2716 0.4262 -43.6978 -1.4527 0.0806 0.0058 20.0126 18.7963 0.0020 -10.3509 -29.9115 -0.2444 -1.1743 2.9417 0.0080 -0.0411 -2028.0278 -1054.5343 -116.2413 70.5561 2.4503 4.7477 0.0070 -0.0225 0.0019 -676.5578 -858.6748 -259.2652 0.1596 0.0295 -6.6577 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 0 210.16989999999993 AuxInfo=1/0/N:14,17,16,11,10,12,9,8,7,15,13,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s7;s6;s4;s5;s7;s2s9;s1;s3s12;s10s13;s11s15;s8;s9;s10;s11;s12;s14;s14;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.901896 0.000000 6.148467 9.989038 0.000000 2.454919 4.267812 5.723718 0.000000 2.842486 5.711939 4.280366 1.444245 0.000000 1.419931 3.726957 6.542507 1.445408 2.508480 0.000000 2.439838 6.523883 3.741163 2.491712 1.449716 2.877112 0.000000 1.358519 6.124562 4.913851 2.813193 2.458271 2.426882 1.417503 0.000000 2.460981 2.441164 7.946533 2.498867 3.812708 1.415984 4.292684 3.711640 0.000000 3.740993 3.709083 6.645348 1.432579 2.528297 2.447545 3.828558 4.243610 2.829839 0.000000 4.270163 6.635706 3.725475 2.541739 1.430062 3.846006 2.452960 3.743225 5.038866 3.031191 0.000000 3.728437 7.940190 2.447619 3.812827 2.512648 4.303473 1.427178 2.466684 5.718463 5.038063 2.845546 0.000000 3.755980 1.379499 8.609593 2.888632 4.332617 2.456131 5.173547 4.882716 1.416762 2.459696 5.287949 6.581632 0.000000 1.487436 5.128321 7.360766 3.822505 4.329673 2.510515 3.784608 2.451540 2.867884 4.958000 5.756416 4.913387 4.284395 0.000000 4.899492 8.607698 1.381340 4.342736 2.899949 5.187879 2.460592 3.755040 6.583854 5.297936 2.482095 1.410270 7.228255 6.199161 0.000000 4.239209 2.439760 8.005062 2.469203 3.800850 2.819426 4.960111 5.074988 2.456682 1.388246 4.419218 6.267476 1.440418 5.148201 6.644881 0.000000 5.084428 7.993758 2.442871 3.804796 2.459041 4.965768 2.807839 4.225228 6.260000 4.421882 1.391748 2.447768 6.632882 6.523921 1.445895 5.809434 0.000000 2.088132 6.989734 5.059902 3.905313 3.461509 3.390472 2.186801 1.093093 4.549057 5.334419 4.635138 2.708883 5.817503 2.583027 4.113768 6.124326 4.881902 0.000000 2.712270 2.674713 8.658295 3.491031 4.695347 2.188726 4.928279 4.067624 1.092317 3.922069 6.001165 6.322440 2.165798 2.505104 7.327704 3.444637 7.153806 4.704246 0.000000 4.634299 4.574564 6.438223 2.187909 2.769000 3.446833 4.205579 4.911348 3.922616 1.093006 2.712749 5.206540 3.439934 5.942557 5.169704 2.136427 4.057645 5.998292 5.014734 0.000000 4.952843 6.450570 4.581362 2.809266 2.196174 4.243006 3.458055 4.645340 5.228843 2.741622 1.093086 3.937960 5.180142 6.429143 3.457427 4.074805 2.139045 5.607250 6.271668 2.059628 0.000000 4.050061 8.627319 2.715162 4.675966 3.496510 4.911425 2.184872 2.692772 6.295328 5.985776 3.941467 1.096057 7.303599 4.979685 2.179881 7.144820 3.452741 2.471513 6.750963 6.241881 5.033996 0.000000 2.121995 6.226770 7.201843 4.576914 4.792796 3.415602 3.929483 2.512037 3.950854 5.833647 6.174173 4.801903 5.367056 1.099140 6.177289 6.160341 6.737265 2.157709 3.591195 6.753939 6.972985 4.624766 0.000000 2.134471 4.863596 8.006578 4.165974 4.828049 2.812860 4.422059 3.172583 2.836353 5.152176 6.238289 5.581859 4.177174 1.102562 6.827580 5.168577 7.076741 3.342451 2.291708 6.170713 6.833252 5.680204 1.790777 0.000000 2.134465 4.863316 8.006732 4.165861 4.828022 2.812731 4.422137 3.172693 2.836151 5.152004 6.238252 5.581993 4.176937 1.102559 6.827684 5.168355 7.076765 3.342630 2.291525 6.170554 6.833161 5.680397 1.790775 1.801425 0.000000 5.334825 2.673210 8.755935 3.456814 4.681451 3.915046 5.936937 6.145741 3.447490 2.154807 5.067287 7.187156 2.195559 6.215928 7.427377 1.095622 6.449362 7.204864 4.346751 2.453650 4.513056 8.112814 7.242104 6.188824 6.188588 0.000000 6.157186 8.749461 2.664230 4.690652 3.446278 5.945817 3.904371 5.321760 7.183256 5.076402 2.152329 3.436485 7.418609 7.607720 2.194519 6.452443 1.096535 5.962243 8.122904 4.504752 2.446862 4.356643 7.833797 8.142020 8.142031 6.956403 0.000000 5.805175 1.017535 10.554895 4.855999 6.284572 4.546685 7.237354 6.971336 3.364586 4.026246 7.048137 8.629739 2.093125 6.123465 9.179016 2.645157 8.433329 7.884378 3.689034 4.712850 6.711131 9.385145 7.222604 5.860320 5.860075 2.441478 9.097543 0.000000 5.051207 1.017492 10.551508 4.892247 6.316227 4.082827 6.955847 6.359966 2.677461 4.551726 7.362634 8.383025 2.100114 4.976198 9.175515 3.374850 8.685429 7.114732 2.478336 5.486862 7.279819 8.971536 6.049790 4.614705 4.614460 3.689439 9.503731 1.739266 0.000000 6.386555 10.554491 1.017192 6.328469 4.910005 6.976904 4.103077 5.070861 8.392858 7.373016 4.570773 2.687633 9.181491 7.459189 2.098752 8.699976 3.377026 4.995323 9.009158 7.267774 5.496835 2.526029 7.150512 8.128442 8.128635 9.513353 3.680162 11.184465 11.045190 0.000000 6.992528 10.550586 1.017115 6.294308 4.861377 7.252678 4.555779 5.812700 8.632001 7.055153 4.035405 3.368472 9.175483 8.264074 2.096634 8.438999 2.648554 6.034999 9.410145 6.696852 4.709876 3.728233 8.161971 8.890450 8.890564 9.097915 2.432050 11.044646 11.177572 1.739229 0.000000 1.0386699 0.2889453 0.2263897 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7725 LenP2D= 25814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.53D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -704.782745492855 -704.844031462402 -0.061285969548 -704.833005185169 0.011026277233 -704.514291620677 0.318713564492 -704.514227153913 0.000064466764 -704.546878471472 -0.032651317559 -704.893236953061 -0.346358481589 -704.626559634676 0.266677318386 -705.010855930093 -0.384296295418 -705.023107635026 -0.012251704933 -705.030439129995 -0.007331494969 -705.031547150310 -0.001108020315 -705.031591578284 -0.000044427974 -705.031605121590 -0.000013543306 -705.031605919842 -0.000000798252 -705.031606128116 -0.000000208274 -705.031606145563 -0.000000017446 -705.031606146138 -0.000000000575 -705.031606146394 -0.000000000256 -705.031606146407 -0.000000000012 -705.031606146 20 7.022600372630e+02 -3.870259878336e+03 1.339077724826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 983040000 MDV= 788826850 LenX= 788826850 LenY= 788787205 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.01856910e-01 1.03788331e+00 -2.33309284e-03 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 7 7 7 6 6 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 0.049398958 0.008253882 0.000069289 0.027304918 -0.000557105 -0.000117779 -0.024717096 -0.004460221 0.000061456 0.007747857 -0.005526530 0.000015101 -0.007139492 -0.021788339 -0.000002169 -0.024046007 0.007328788 -0.000047731 0.010843672 0.008346231 -0.000020718 -0.029497187 0.009505496 -0.000020795 -0.001428946 0.011049299 -0.000015133 -0.012026208 -0.009539572 -0.000017993 0.006207122 -0.010656260 0.000003236 0.008198573 0.012374843 0.000023097 -0.052672170 0.014896015 0.000117625 -0.005869256 0.000790121 0.000025305 0.052128388 0.030822355 -0.000079284 0.029136617 -0.028332224 0.000012493 -0.027494559 -0.030387579 0.000019620 0.003227370 0.003920577 0.000005392 -0.000055051 0.004850832 0.000000771 0.004714908 -0.002374235 -0.000000165 -0.004038744 -0.003148492 -0.000000147 0.000771399 0.004458810 -0.000001771 0.003465324 0.001491482 0.000002918 -0.007224504 0.003544719 -0.002420863 -0.007184015 0.003542229 0.002371337 -0.002773903 -0.004376524 0.000001079 0.003357691 -0.004261024 0.000001983 -0.004649083 -0.002830334 0.000014687 -0.005216496 0.002314265 0.000016887 0.004576742 0.002672800 -0.000009901 0.004953178 -0.001924302 -0.000007827 0.052672170 0.013716112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -705.045117742387 -705.045150521665 -0.000032779278 -705.045137612506 0.000012909159 -705.045152676736 -0.000015064230 -705.045153277316 -0.000000600580 -705.045153323971 -0.000000046655 -705.045153333914 -0.000000009943 -705.045153334741 -0.000000000826 -705.045153334801 -0.000000000060 -705.045153334835 -0.000000000034 -705.045153334836 -0.000000000001 -705.045153335 11 7.014872501532e+02 -3.846354561113e+03 1.327716720496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 983040000 MDV= 788826850 LenX= 788826850 LenY= 788787205 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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-0.28831 0.17748 1.17434 0.81404 0.74856 0.57908 0.92862 0.91973 0.77516 0.19032 0.09151 0.23743 1.17438 0.81402 0.75311 0.57812 0.93709 0.91842 0.75201 0.17700 0.08243 0.23233 0.51212 0.21468 0.51488 0.22757 0.51563 0.24635 0.51559 0.24441 0.51187 0.24792 0.50970 0.24238 0.50642 0.22189 0.50643 0.22189 0.51141 0.23997 0.51166 0.24237 0.48943 0.17083 0.49062 0.17777 0.49053 0.17771 0.49019 0.17411 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 N N N C C 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 -0.137925 -0.679816 -0.684649 0.285203 0.287788 0.271138 0.422077 -0.397745 -0.551949 -0.357181 -0.346000 -0.599776 0.567090 -0.621830 0.547595 -0.458803 -0.418900 0.273204 0.257552 0.238019 0.240007 0.240203 0.247923 0.271688 0.271685 0.248626 0.245974 0.339737 0.331607 0.331758 0.335702 1.00000 -3.64683109e-01 9.63266244e-01 -1.53595960e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9269 2.4484 -0.0004 2.6180 -10.7975 -60.2290 -105.2207 -1.3256 0.0114 0.0030 47.9516 -1.4799 -46.4716 -1.3256 0.0114 0.0030 20.2707 18.7128 0.0165 -12.4517 -34.5555 -0.0135 -1.4862 2.2673 0.0045 -0.0080 -1824.0511 -1088.0812 -118.0357 82.3317 0.1669 2.2887 -0.0194 -0.2138 -0.0530 -686.8198 -872.3467 -268.5176 0.0235 -0.0289 -5.9867 0 -705.0451533 3.455E-9 1.792E-4 35.6508331,-1.1003013,-34.5505318,-0.9855855,0.0084586,0.0022283 C01 [X(C14H14N3)] -0.3189123 0.8698679 -0.0000565 @ -0.000560897 0.000075907 -0.000001377 -0.000152593 -0.000023732 -0.000006900 0.000115090 0.000022196 0.000004482 0.000206126 0.000549906 -0.000000503 -0.000225361 0.000573140 0.000000766 0.000227502 -0.000647401 -0.000001518 0.000017244 -0.000403531 0.000001055 0.000309326 -0.000043586 0.000002053 0.000083396 0.000024407 0.000000542 -0.000196028 -0.000258482 -0.000000641 0.000260452 -0.000171367 -0.000000447 0.000173536 -0.000242538 -0.000000280 0.000535572 0.000227991 0.000005331 -0.000315098 0.000079653 -0.000001464 -0.000495367 0.000281615 -0.000003148 -0.000030288 -0.000040394 -0.000001040 -0.000021891 -0.000140092 0.000000746 0.000024910 -0.000064560 -0.000000695 -0.000028179 0.000121192 0.000000602 -0.000066274 0.000073018 0.000000121 0.000074889 0.000046890 0.000000041 -0.000031668 0.000003894 -0.000000251 -0.000051181 -0.000068668 -0.000000005 0.000073275 -0.000049662 0.000023087 0.000073618 -0.000049067 -0.000021881 -0.000053014 0.000068594 0.000000366 0.000043517 0.000088903 -0.000000351 0.000000002 0.000011971 0.000001751 -0.000021387 -0.000017661 0.000001490 0.000025174 -0.000029354 -0.000000642 0.000005595 0.000000818 -0.000001291 210.16989999999993 AuxInfo=1/0/N:14,17,16,11,10,12,9,8,7,15,13,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s7;s6;s4;s5;s7;s2s9;s1;s3s12;s10s13;s11s15;s8;s9;s10;s11;s12;s14;s14;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000173880 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.16989999999993 1 1 AuxInfo=1/0/N:14,17,16,11,10,12,9,8,7,15,13,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s7;s6;s4;s5;s7;s2s9;s1;s3s12;s10s13;s11s15;s8;s9;s10;s11;s12;s14;s14;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2951.inp" -scrdir="/scratch/" chk=000173880-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 000173880 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 14 14 14 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 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 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| 0.000646 0.000181 0.004790 0.001677 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.497160e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.1054039022 198 464 198 59 59 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 31 31 31 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 0 210.16989999999993 AuxInfo=1/0/N:14,17,16,11,10,12,9,8,7,15,13,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s7;s6;s4;s5;s7;s2s9;s1;s3s12;s10s13;s11s15;s8;s9;s10;s11;s12;s14;s14;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.901896 0.000000 6.148466 9.989038 0.000000 2.454920 4.267812 5.723718 0.000000 2.842487 5.711939 4.280366 1.444245 0.000000 1.419931 3.726957 6.542507 1.445408 2.508480 0.000000 2.439837 6.523882 3.741164 2.491712 1.449717 2.877111 0.000000 1.358519 6.124562 4.913851 2.813193 2.458271 2.426882 1.417502 0.000000 2.460982 2.441164 7.946534 2.498868 3.812709 1.415985 4.292684 3.711640 0.000000 3.740993 3.709083 6.645348 1.432579 2.528297 2.447545 3.828558 4.243610 2.829840 0.000000 4.270163 6.635705 3.725476 2.541739 1.430061 3.846005 2.452960 3.743224 5.038867 3.031190 0.000000 3.728437 7.940190 2.447618 3.812827 2.512649 4.303473 1.427179 2.466683 5.718464 5.038064 2.845546 0.000000 3.755981 1.379499 8.609593 2.888632 4.332618 2.456131 5.173546 4.882716 1.416762 2.459696 5.287949 6.581633 0.000000 1.487436 5.128321 7.360766 3.822505 4.329673 2.510515 3.784607 2.451541 2.867884 4.958000 5.756416 4.913387 4.284395 0.000000 4.899492 8.607697 1.381341 4.342735 2.899948 5.187879 2.460592 3.755039 6.583854 5.297936 2.482094 1.410270 7.228255 6.199160 0.000000 4.239210 2.439760 8.005062 2.469202 3.800850 2.819426 4.960111 5.074988 2.456683 1.388246 4.419217 6.267476 1.440419 5.148202 6.644880 0.000000 5.084427 7.993757 2.442872 3.804796 2.459040 4.965768 2.807840 4.225227 6.260000 4.421882 1.391748 2.447768 6.632882 6.523921 1.445895 5.809433 0.000000 2.088132 6.989735 5.059902 3.905314 3.461510 3.390473 2.186801 1.093094 4.549058 5.334420 4.635138 2.708883 5.817503 2.583027 4.113768 6.124327 4.881902 0.000000 2.712271 2.674713 8.658296 3.491031 4.695347 2.188727 4.928278 4.067624 1.092317 3.922069 6.001165 6.322441 2.165798 2.505104 7.327704 3.444637 7.153806 4.704246 0.000000 4.634299 4.574564 6.438222 2.187908 2.768999 3.446833 4.205579 4.911347 3.922616 1.093005 2.712748 5.206540 3.439935 5.942557 5.169703 2.136427 4.057645 5.998292 5.014734 0.000000 4.952844 6.450569 4.581362 2.809266 2.196173 4.243006 3.458055 4.645340 5.228843 2.741622 1.093086 3.937961 5.180142 6.429143 3.457426 4.074805 2.139045 5.607250 6.271668 2.059627 0.000000 4.050061 8.627319 2.715162 4.675966 3.496511 4.911425 2.184873 2.692772 6.295329 5.985776 3.941468 1.096057 7.303599 4.979685 2.179882 7.144820 3.452741 2.471513 6.750963 6.241881 5.033997 0.000000 2.121994 6.226770 7.201843 4.576914 4.792796 3.415601 3.929482 2.512038 3.950854 5.833647 6.174173 4.801904 5.367055 1.099139 6.177289 6.160341 6.737265 2.157709 3.591195 6.753938 6.972985 4.624767 0.000000 2.134472 4.863596 8.006578 4.165975 4.828050 2.812860 4.422059 3.172584 2.836353 5.152176 6.238289 5.581860 4.177175 1.102563 6.827580 5.168578 7.076741 3.342452 2.291708 6.170714 6.833253 5.680205 1.790777 0.000000 2.134465 4.863316 8.006732 4.165862 4.828023 2.812731 4.422137 3.172694 2.836152 5.152004 6.238252 5.581993 4.176938 1.102560 6.827684 5.168356 7.076766 3.342631 2.291525 6.170554 6.833161 5.680397 1.790774 1.801425 0.000000 5.334825 2.673209 8.755935 3.456814 4.681450 3.915046 5.936936 6.145741 3.447490 2.154806 5.067286 7.187156 2.195559 6.215928 7.427377 1.095621 6.449362 7.204864 4.346750 2.453651 4.513056 8.112814 7.242103 6.188824 6.188588 0.000000 6.157186 8.749461 2.664230 4.690652 3.446278 5.945817 3.904372 5.321760 7.183257 5.076402 2.152330 3.436485 7.418610 7.607720 2.194519 6.452443 1.096535 5.962243 8.122905 4.504752 2.446863 4.356643 7.833798 8.142021 8.142032 6.956403 0.000000 5.805175 1.017535 10.554895 4.855999 6.284572 4.546686 7.237354 6.971337 3.364586 4.026246 7.048137 8.629740 2.093126 6.123466 9.179016 2.645158 8.433329 7.884379 3.689034 4.712851 6.711131 9.385145 7.222604 5.860321 5.860075 2.441478 9.097544 0.000000 5.051207 1.017492 10.551508 4.892247 6.316227 4.082827 6.955846 6.359966 2.677460 4.551726 7.362633 8.383025 2.100114 4.976198 9.175514 3.374850 8.685429 7.114732 2.478335 5.486862 7.279819 8.971536 6.049789 4.614705 4.614460 3.689439 9.503731 1.739266 0.000000 6.386554 10.554491 1.017192 6.328469 4.910005 6.976904 4.103077 5.070861 8.392859 7.373016 4.570773 2.687632 9.181491 7.459189 2.098752 8.699976 3.377026 4.995322 9.009158 7.267773 5.496835 2.526029 7.150513 8.128442 8.128635 9.513353 3.680162 11.184465 11.045189 0.000000 6.992528 10.550586 1.017115 6.294308 4.861377 7.252678 4.555780 5.812699 8.632002 7.055153 4.035406 3.368472 9.175483 8.264074 2.096634 8.438998 2.648554 6.034999 9.410145 6.696852 4.709876 3.728233 8.161971 8.890451 8.890564 9.097915 2.432050 11.044646 11.177572 1.739229 0.000000 C14H14N3(1+) 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 0 210.16989999999993 AuxInfo=1/0/N:14,17,16,11,10,12,9,8,7,15,13,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:31NNNC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s1s7;s6;s4;s5;s7;s2s9;s1;s3s12;s10s13;s11s15;s8;s9;s10;s11;s12;s14;s14;s14;s16;s17;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0386697 0.2889453 0.2263897 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= 8515 NPrTT= 43764 LenC2= 7725 LenP2D= 25814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.53D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -704.807953427181 -704.867691423059 -0.059737995878 -704.855031411390 0.012660011669 -704.609206357633 0.245825053757 -704.609193215750 0.000013141883 -704.652279906976 -0.043086691226 -704.946249432226 -0.293969525250 -704.741332948569 0.204916483657 -705.024979663921 -0.283646715352 -705.040859126256 -0.015879462336 -705.044501299004 -0.003642172748 -705.045128101053 -0.000626802049 -705.045149155044 -0.000021053991 -705.045159150041 -0.000009994997 -705.045159654952 -0.000000504912 -705.045159718195 -0.000000063242 -705.045159728229 -0.000000010034 -705.045159728572 -0.000000000343 -705.045159728620 -0.000000000048 -705.045159728638 -0.000000000018 -705.045159729 20 7.014872266418e+02 -3.846354444272e+03 1.327716653999e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023946. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.54D-15 1.04D-09 XBig12= 1.64D+03 2.54D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.54D-15 1.04D-09 XBig12= 2.14D+02 2.11D+00. 93 vectors produced by pass 2 Test12= 8.54D-15 1.04D-09 XBig12= 1.10D+00 1.42D-01. 93 vectors produced by pass 3 Test12= 8.54D-15 1.04D-09 XBig12= 4.76D-04 3.02D-03. 64 vectors produced by pass 4 Test12= 8.54D-15 1.04D-09 XBig12= 2.82D-08 2.04D-05. 11 vectors produced by pass 5 Test12= 8.54D-15 1.04D-09 XBig12= 3.80D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 8.54D-15 1.04D-09 XBig12= 2.88D-15 6.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 449 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.979 9.173 190.481 0.025 0.008 69.817 823.217 56.603 485.403 0.062 0.027 105.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2017.900S 2017-09-23T07:54:43.000+02:00 -14.22342 -14.13401 -14.12565 -10.09798 -10.09167 -10.08551 -10.07876 -10.07208 -10.05632 -10.05411 -10.05288 -10.03686 -10.03472 -10.03326 -10.03295 -10.03123 -10.02666 -1.05815 -0.97092 -0.96401 -0.91500 -0.89571 -0.84468 -0.82595 -0.82044 -0.79040 -0.77752 -0.73254 -0.70920 -0.70040 -0.66709 -0.64288 -0.63181 -0.61849 -0.58950 -0.58431 -0.58266 -0.57726 -0.56260 -0.55493 -0.52797 -0.52189 -0.51885 -0.51088 -0.49669 -0.49449 -0.49293 -0.48603 -0.46933 -0.45333 -0.45250 -0.44708 -0.42243 -0.42095 -0.40103 -0.36655 -0.34463 -0.32018 -0.28621 -0.23198 -0.17410 -0.16377 -0.13111 -0.10326 -0.06605 -0.05299 -0.04912 -0.04272 -0.03620 -0.03039 -0.01937 -0.00761 -0.00252 -0.00044 0.01097 0.01655 0.02004 0.03040 0.03250 0.03856 0.05723 0.06840 0.07592 0.08330 0.08784 0.09086 0.10072 0.11596 0.12553 0.13273 0.14373 0.14554 0.14975 0.15729 0.16380 0.16703 0.16912 0.17561 0.18780 0.19315 0.19927 0.20610 0.21620 0.22252 0.22331 0.22909 0.24158 0.24431 0.25021 0.25294 0.26175 0.26849 0.27568 0.28435 0.28549 0.28927 0.29609 0.29859 0.31718 0.32050 0.32586 0.33315 0.33920 0.36438 0.36732 0.37534 0.38470 0.39031 0.40005 0.40978 0.43629 0.43795 0.45877 0.47235 0.49088 0.50303 0.52332 0.52822 0.54209 0.56247 0.56449 0.59246 0.59802 0.63343 0.66470 0.68961 0.70674 0.71975 0.72933 0.75878 0.78044 0.79396 0.80551 0.82869 0.83453 0.85194 0.88066 0.88713 0.89746 0.90443 0.91591 0.92867 0.94832 0.95239 0.95814 1.00775 1.02781 1.03129 1.06174 1.08630 1.09703 1.10620 1.18027 1.18933 1.20973 1.25714 1.25996 1.33215 1.34270 1.39646 1.41989 22.12604 22.32603 22.38760 22.41193 22.44230 22.45662 22.48430 22.51487 22.55363 22.58789 22.61077 22.62858 22.64289 22.68251 31.35388 31.37401 31.38072 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 N N N C C 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 -0.137945 -0.679808 -0.684638 0.285226 0.287811 0.271178 0.422061 -0.397709 -0.551976 -0.357231 -0.346028 -0.599759 0.567084 -0.621842 0.547585 -0.458798 -0.418908 0.273199 0.257559 0.238025 0.240010 0.240204 0.247924 0.271691 0.271688 0.248625 0.245976 0.339736 0.331606 0.331755 0.335701 1.00000 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 N N N C C C C C C C C C C C C C C -0.137945 -0.008467 -0.017182 0.285226 0.287811 0.271178 0.422061 -0.124510 -0.294418 -0.119206 -0.106018 -0.359555 0.567084 0.169461 0.547585 -0.210173 -0.172932 1.00000 -3.26737482e-01 8.66962357e-01 -5.55924819e-05 3.56978932e+02 9.17309139e+00 1.90480513e+02 2.47777524e-02 8.03759060e-03 6.98171542e+01 -7.2887 -0.0009 -0.0007 0.0004 6.8474 8.3985 56.6875 92.1427 114.9285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.6866 92.1407 114.9281 159.9123 174.1685 217.9568 259.9002 272.1375 280.6831 313.7575 365.3078 366.0029 407.6124 417.3726 419.2405 429.7846 442.6243 447.9146 508.3065 512.8877 516.6870 526.6910 527.1209 558.6438 593.5204 646.7987 671.9551 687.4587 717.0264 718.5043 765.7632 796.0693 831.5252 839.5181 843.9710 849.4876 916.1361 928.9832 950.4843 966.2162 978.8961 983.6356 1023.9551 1051.4765 1057.0323 1110.2452 1120.3568 1143.7004 1179.1762 1206.0797 1239.3048 1255.9142 1295.8626 1335.7331 1349.2246 1359.1592 1389.3502 1402.1561 1409.6750 1443.3583 1452.4198 1470.6777 1479.0315 1484.9962 1506.6345 1518.5232 1544.8898 1558.9642 1600.8297 1642.9589 1647.5011 1659.1460 1661.1536 3012.8482 3108.2418 3135.8962 3138.4256 3139.9966 3143.6175 3168.7111 3172.4482 3174.0553 3179.6398 3550.0414 3554.4755 3685.0439 3689.3876 4.5368 3.5181 3.7006 3.2986 4.4720 1.1937 4.0804 3.1219 3.0968 5.4119 3.3913 3.2168 1.6342 1.2743 3.9575 1.2689 2.7583 4.3355 1.3822 1.7232 6.0694 1.4573 5.6450 4.0317 3.2080 3.6163 5.8635 5.4235 5.9579 2.9129 2.1792 5.6929 1.4878 1.8146 1.6621 1.9250 1.6522 3.9115 2.5118 1.4071 1.3603 6.3855 2.5821 1.8073 1.4863 1.4841 1.3493 2.1258 1.2129 1.8892 1.5322 1.4558 1.6657 2.2989 2.0766 2.9898 2.7309 4.3993 1.8601 2.0299 2.9901 1.0412 5.4855 1.3517 3.5348 2.5909 4.2709 6.8820 5.0449 3.2049 2.8374 1.4476 1.4808 1.0346 1.1033 1.0911 1.0902 1.1019 1.0899 1.0965 1.0933 1.0910 1.0937 1.0462 1.0462 1.1040 1.1040 0.0086 0.0176 0.0288 0.0497 0.0799 0.0334 0.1624 0.1362 0.1437 0.3139 0.2666 0.2539 0.1600 0.1308 0.4098 0.1381 0.3184 0.5125 0.2104 0.2671 0.9547 0.2382 0.9241 0.7413 0.6658 0.8914 1.5599 1.5102 1.8047 0.8860 0.7529 2.1256 0.6061 0.7535 0.6975 0.8184 0.8170 1.9889 1.3370 0.7740 0.7680 3.6401 1.5951 1.1773 0.9785 1.0779 0.9978 1.6383 0.9936 1.6191 1.3865 1.3529 1.6481 2.4166 2.2272 3.2542 3.1059 5.0960 2.1778 2.4915 3.7164 1.3269 7.0700 1.7562 4.7275 3.5200 6.0056 9.8545 7.6171 5.0971 4.5376 2.3478 2.4075 5.5335 6.2799 6.3220 6.3270 6.4008 6.3462 6.4865 6.4828 6.4761 6.5151 7.7680 7.7876 8.8327 8.8536 3.2560 1.0370 3.7914 3.5597 4.2733 0.5353 2.3393 0.7777 2.4852 1.9321 0.0721 0.1282 0.6175 14.6326 5.0888 6.5690 23.5960 0.5399 129.5933 250.7072 5.0435 205.7786 0.4408 2.5369 0.0700 2.2463 1.1882 7.0168 0.7011 10.6538 0.8035 5.2741 31.5577 18.5066 39.2502 44.1145 42.1187 3.5440 2.2029 0.0879 0.0769 10.5085 0.1897 10.2660 1.1132 15.4327 0.8810 17.4339 19.9532 3.2953 10.2219 70.4708 15.1752 51.4524 61.2215 35.2944 13.0515 42.6438 8.0246 24.2487 33.1832 22.7202 25.4833 23.3008 408.8352 41.6665 0.9236 5.9127 58.8057 66.0453 100.3643 897.3237 4.3311 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