Gaussian 09 GINC-KIMIK2070 CBGUSER 000274919 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,11,12,14,10,9,13,5,7,6,4,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s9;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8845.inp" -scrdir="/scratch/" chk=000274919.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274919 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 3 8 13 24 25 26 27 5 6 9 7 11 8 10 8 12 13 17 14 18 15 19 16 20 14 21 16 22 23 1.3684 1.302 1.4142 1.0092 1.0089 1.0222 1.0219 1.4752 1.4314 1.3808 1.4349 1.3838 1.4868 1.3866 1.4924 1.3839 1.4221 1.0845 1.4019 1.0909 1.4092 1.0875 1.4102 1.0877 1.4086 1.0863 1.3921 1.0891 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 13 24 1 1 26 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 4 4 13 6 6 14 5 5 15 7 7 16 2 2 9 10 10 13 11 11 16 12 12 15 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 15 15 15 16 16 16 8 24 25 25 26 27 27 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 13 17 17 14 18 18 15 19 19 16 20 20 9 14 14 13 21 21 16 22 22 15 23 23 122.5207 116.6696 116.7383 112.4272 118.6267 109.8558 111.3226 108.1329 130.6348 121.2302 108.3118 130.8167 120.87 109.2373 120.5149 130.2475 108.7983 120.1883 131.0127 120.9574 133.5136 105.5036 117.8219 121.2976 120.8749 118.9841 120.4897 120.5258 118.4468 121.1296 120.4235 118.6479 121.6997 119.6481 119.052 119.8191 121.0278 120.4186 119.3268 120.2496 120.8106 119.2196 119.9694 121.0302 119.0733 119.8961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 3 3 24 24 25 25 1 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 2 2 9 9 11 11 22 22 1 1 1 1 2 2 2 2 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 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 3 3 8 8 13 13 13 13 26 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 26 27 6 7 9 14 9 14 27 7 11 7 11 8 10 8 10 13 17 13 17 8 12 8 12 15 19 15 19 1 7 1 7 14 18 14 18 1 6 1 6 16 20 16 20 2 14 2 14 13 21 13 21 16 22 16 22 15 23 15 23 10 21 10 21 12 23 12 23 -31.8048 -161.4142 -175.4366 6.6858 -160.9769 22.6396 -23.999 159.6174 -128.9355 -0.2374 -179.7885 179.2267 -0.3244 -0.5884 179.5903 179.8872 0.0659 -179.66 1.1907 -0.2555 -179.4049 0.9649 -178.7531 -179.4309 0.8511 179.2522 -0.6781 -0.2513 179.8184 -177.2555 1.1473 2.5427 -179.0545 -0.1261 -179.9171 -179.905 0.304 176.8207 -1.2906 -3.5023 178.3864 -0.8776 178.3674 179.4761 -1.2789 -175.8201 0.5184 3.333 179.6715 0.3875 179.5742 -179.8216 -0.6348 -0.2901 179.9317 179.6407 -0.1375 0.3435 -179.8843 -178.9173 0.8548 175.7168 -3.4624 -0.5938 -179.7731 0.2511 -179.5192 -179.9724 0.2573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6466 LenP2D= 22071. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.25D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00713 0.01143 0.01500 0.01512 0.01618 0.01687 0.01762 0.01798 0.01803 0.01859 0.01978 0.02018 0.02026 0.02075 0.02090 0.02094 0.02125 0.02156 0.02170 0.02182 0.02183 0.03170 0.03711 0.15223 0.15982 0.16000 0.16000 0.16000 0.16002 0.16005 0.16026 0.16115 0.16197 0.16341 0.21999 0.22448 0.22628 0.23368 0.24181 0.24626 0.24808 0.25009 0.25065 0.26280 0.31395 0.32232 0.34711 0.34784 0.34912 0.34954 0.34987 0.35142 0.35308 0.35658 0.36081 0.38159 0.40609 0.40814 0.41684 0.42481 0.43152 0.43817 0.44074 0.44167 0.45478 0.46057 0.46140 0.46568 0.46954 0.48145 0.49314 0.51724 0.60856 0.68932 RFO step: Lambda=-2.29058801D-07. 1 2 0.00053210 0.00000049 0.00001684 0.00001684 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.57363 2.51614 2.64304 1.91868 1.91873 1.92969 1.91748 2.78662 2.69895 2.65769 2.72445 2.66102 2.79433 2.66246 2.82026 2.67366 2.69443 2.07312 2.66297 2.06801 2.67518 2.07086 2.67826 2.06953 2.70525 2.07344 2.67543 2.07054 2.07057 2.11998 2.10765 2.10988 2.06565 2.17452 2.01502 2.09364 1.88263 2.28376 2.11679 1.89962 2.27376 2.10980 1.90725 2.09269 2.28324 1.87903 2.08003 2.32413 2.09687 2.33007 1.85625 2.07580 2.11495 2.09244 2.08249 2.09606 2.10464 2.08164 2.10518 2.09636 2.08801 2.14391 2.05126 2.10309 2.09465 2.08544 2.11316 2.09190 2.07812 2.09979 2.09395 2.08945 2.10710 2.08657 2.08952 0.00079 3.14159 -3.13960 0.00045 3.14135 -0.00022 -0.00093 3.14068 3.14077 -0.00070 3.14032 3.14142 -0.00075 0.00111 -3.14120 -3.14095 -0.00007 3.14099 -0.00035 -0.00001 -3.14135 0.00003 3.13989 -3.14106 -0.00119 -3.14055 0.00093 0.00042 -3.14129 3.13935 -0.00108 -0.00143 3.14133 0.00012 -3.14135 3.14083 -0.00064 -3.13957 0.00063 0.00409 -3.13889 0.00105 -3.13884 3.14039 0.00050 -3.14154 0.00004 -0.00019 3.14139 -0.00009 3.14157 3.14138 -0.00015 0.00049 -3.14137 -3.14099 0.00034 -0.00017 -3.14151 3.13981 -0.00153 3.14159 -0.00007 0.00001 3.14153 -0.00062 3.14072 3.14124 -0.00061 -0.00007 0.00012 -0.00005 -0.00004 -0.00004 -0.00009 -0.00004 -0.00001 0.00001 -0.00004 0.00004 -0.00004 -0.00005 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00007 0.00000 -0.00004 -0.00001 -0.00005 -0.00003 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00018 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 -0.00002 -0.00007 0.00008 -0.00010 0.00009 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 0.00000 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 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00019 -0.00020 -0.00015 -0.00014 -0.00018 -0.00006 -0.00006 -0.00001 -0.00007 0.00002 -0.00007 -0.00008 -0.00003 -0.00011 -0.00004 -0.00007 -0.00005 -0.00015 -0.00001 -0.00014 -0.00003 -0.00015 0.00000 0.00007 -0.00004 -0.00003 -0.00004 -0.00003 0.00011 -0.00005 -0.00002 0.00002 -0.00030 -0.00019 0.00014 -0.00005 -0.00001 0.00006 0.00003 -0.00007 0.00004 0.00002 -0.00005 0.00003 -0.00003 -0.00006 0.00007 -0.00004 0.00001 0.00002 -0.00002 -0.00004 0.00006 0.00001 -0.00004 0.00003 -0.00002 -0.00006 0.00009 0.00000 -0.00006 0.00005 0.00009 -0.00005 -0.00005 0.00005 0.00004 -0.00008 0.00000 0.00006 -0.00006 0.00004 0.00001 -0.00006 -0.00024 -0.00019 0.00031 0.00037 0.00048 0.00091 -0.00077 -0.00034 0.00007 0.00066 0.00056 0.00042 0.00032 -0.00059 -0.00023 -0.00037 -0.00002 0.00039 0.00034 0.00011 0.00006 -0.00047 0.00029 -0.00038 0.00038 -0.00004 -0.00010 -0.00015 -0.00021 0.00035 0.00030 -0.00006 -0.00011 -0.00002 -0.00011 0.00042 0.00034 0.00006 0.00011 -0.00085 -0.00080 -0.00029 -0.00095 0.00070 0.00004 0.00026 -0.00017 0.00031 -0.00012 -0.00003 -0.00007 0.00005 0.00001 -0.00015 -0.00003 -0.00010 0.00003 -0.00001 -0.00009 0.00062 0.00053 -0.00029 -0.00025 0.00013 0.00017 0.00024 0.00032 0.00011 0.00020 -0.00021 -0.00003 0.00006 0.00005 0.00004 0.00000 -0.00003 0.00006 0.00004 -0.00002 0.00007 -0.00001 -0.00009 0.00004 0.00003 0.00004 -0.00001 -0.00002 -0.00004 0.00001 0.00004 -0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00019 -0.00001 0.00009 -0.00008 0.00008 -0.00009 0.00001 0.00006 -0.00009 0.00003 -0.00006 0.00000 0.00006 -0.00005 -0.00007 0.00012 -0.00002 -0.00013 0.00015 -0.00017 0.00010 0.00008 0.00002 -0.00010 0.00008 0.00003 -0.00003 0.00000 0.00001 -0.00007 0.00006 0.00008 -0.00004 -0.00004 0.00011 -0.00008 -0.00003 0.00002 0.00009 -0.00011 -0.00003 0.00011 -0.00008 0.00000 0.00007 -0.00008 0.00295 -0.00023 -0.00034 0.00000 0.00024 -0.00022 0.00084 0.00039 -0.00331 0.00004 0.00004 0.00003 0.00004 0.00002 -0.00005 0.00002 -0.00004 -0.00011 -0.00012 -0.00011 -0.00013 -0.00007 -0.00010 -0.00008 -0.00011 0.00005 -0.00001 0.00005 0.00000 0.00020 -0.00006 0.00027 0.00001 0.00008 0.00001 0.00000 -0.00007 -0.00023 0.00008 -0.00019 0.00012 0.00008 0.00027 0.00004 0.00023 -0.00023 0.00023 -0.00021 0.00024 0.00004 0.00002 0.00011 0.00010 0.00003 -0.00012 0.00008 -0.00006 0.00000 0.00006 -0.00018 -0.00012 0.00026 0.00027 -0.00020 -0.00018 -0.00006 -0.00011 0.00009 0.00003 -0.00016 0.00016 -0.00014 -0.00010 -0.00010 -0.00018 -0.00009 0.00000 0.00003 -0.00009 0.00009 -0.00008 -0.00016 0.00001 -0.00008 0.00000 -0.00008 -0.00006 -0.00019 0.00000 -0.00010 -0.00004 -0.00013 -0.00006 0.00010 -0.00003 -0.00007 -0.00004 -0.00002 0.00030 -0.00004 0.00009 -0.00004 -0.00010 -0.00017 0.00026 0.00001 -0.00010 0.00009 -0.00004 -0.00006 0.00010 -0.00003 -0.00012 0.00015 -0.00005 -0.00018 0.00023 -0.00021 0.00011 0.00010 0.00000 -0.00014 0.00014 0.00004 -0.00007 0.00003 -0.00001 -0.00014 0.00015 0.00008 -0.00009 0.00002 0.00021 -0.00012 -0.00008 0.00007 0.00013 -0.00019 -0.00003 0.00017 -0.00014 0.00005 0.00009 -0.00013 0.00270 -0.00042 -0.00003 0.00038 0.00072 0.00069 0.00008 0.00005 -0.00325 0.00070 0.00060 0.00045 0.00035 -0.00057 -0.00028 -0.00035 -0.00006 0.00028 0.00021 0.00000 -0.00007 -0.00054 0.00018 -0.00046 0.00027 0.00001 -0.00011 -0.00010 -0.00021 0.00054 0.00024 0.00021 -0.00010 0.00005 -0.00010 0.00042 0.00027 -0.00017 0.00019 -0.00104 -0.00068 -0.00021 -0.00069 0.00074 0.00027 0.00003 0.00006 0.00010 0.00013 0.00001 -0.00005 0.00016 0.00011 -0.00012 -0.00015 -0.00001 -0.00003 -0.00001 -0.00004 0.00044 0.00041 -0.00004 0.00002 -0.00006 -0.00001 0.00018 0.00021 0.00020 0.00023 2.57348 2.51631 2.64290 1.91858 1.91863 1.92950 1.91739 2.78663 2.69898 2.65760 2.72455 2.66094 2.79417 2.66248 2.82018 2.67366 2.69435 2.07306 2.66278 2.06800 2.67508 2.07082 2.67813 2.06947 2.70536 2.07341 2.67536 2.07050 2.07055 2.12028 2.10761 2.10997 2.06560 2.17442 2.01486 2.09390 1.88264 2.28366 2.11689 1.89958 2.27370 2.10990 1.90722 2.09257 2.28339 1.87898 2.07985 2.32436 2.09666 2.33018 1.85635 2.07580 2.11481 2.09258 2.08252 2.09599 2.10467 2.08163 2.10505 2.09651 2.08809 2.14382 2.05128 2.10330 2.09453 2.08536 2.11323 2.09203 2.07793 2.09976 2.09411 2.08931 2.10714 2.08665 2.08939 0.00349 3.14118 -3.13963 0.00083 -3.14111 0.00047 -0.00085 3.14073 3.13752 0.00000 3.14092 -3.14132 -0.00039 0.00053 -3.14148 -3.14130 -0.00013 3.14127 -0.00013 -0.00001 -3.14142 -0.00052 3.14008 -3.14152 -0.00092 -3.14054 0.00083 0.00032 -3.14150 3.13989 -0.00084 -0.00122 3.14123 0.00017 -3.14145 3.14125 -0.00038 -3.13974 0.00082 0.00305 -3.13957 0.00084 -3.13952 3.14113 0.00076 -3.14151 0.00010 -0.00010 3.14151 -0.00009 3.14152 3.14154 -0.00004 0.00036 -3.14152 -3.14100 0.00030 -0.00017 -3.14154 3.14025 -0.00112 3.14155 -0.00006 -0.00005 3.14152 -0.00044 3.14093 3.14144 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000031 0.002404 0.000532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.994979e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 15 16 3 8 13 24 25 26 27 5 6 9 7 11 8 10 8 12 13 17 14 18 15 19 16 20 14 21 16 22 23 1.3619 1.3315 1.3986 1.0153 1.0153 1.0211 1.0147 1.4746 1.4282 1.4064 1.4417 1.4082 1.4787 1.4089 1.4924 1.4148 1.4258 1.097 1.4092 1.0943 1.4156 1.0959 1.4173 1.0951 1.4316 1.0972 1.4158 1.0957 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 13 13 24 1 1 26 5 5 6 4 4 7 4 4 8 5 5 8 1 1 6 4 4 13 6 6 14 5 5 15 7 7 16 2 2 9 10 10 13 11 11 16 12 12 15 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 15 15 15 16 16 16 8 24 25 25 26 27 27 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 13 17 17 14 18 18 15 19 19 16 20 20 9 14 14 13 21 21 16 22 22 15 23 23 121.4661 120.7596 120.8875 118.3529 124.591 115.4524 119.9566 107.8668 130.85 121.2832 108.8401 130.277 120.8829 109.2773 119.9025 130.8201 107.6605 119.1768 133.1626 120.1418 133.503 106.3552 118.9344 121.1778 119.8878 119.3176 120.0953 120.5871 119.2692 120.6181 120.1127 119.6343 122.8371 117.5285 120.4983 120.0147 119.487 121.0753 119.857 119.0677 120.309 119.9743 119.7168 120.7277 119.5515 119.7208 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 8 8 3 3 24 24 25 25 1 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 2 2 9 9 11 11 22 1 1 1 1 2 2 2 2 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 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 3 3 8 8 13 13 13 13 26 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 26 27 6 7 9 14 9 14 27 7 11 7 11 8 10 8 10 13 17 13 17 8 12 8 12 15 19 15 19 1 7 1 7 14 18 14 18 1 6 1 6 16 20 16 20 2 14 2 14 13 21 13 21 16 22 16 22 15 23 15 23 10 21 10 21 12 23 12 0.0452 179.9999 -179.8859 0.0257 -180.0136 -0.0127 -0.0532 179.9477 179.9528 -0.0403 179.9271 -180.0101 -0.0427 0.0634 -179.9773 -179.9633 -0.0041 179.9657 -0.0199 -0.0006 -179.9863 0.0016 179.9026 -179.9694 -0.0684 -179.94 0.0534 0.024 -179.9826 179.8712 -0.0619 -0.0821 179.9847 0.007 -179.986 179.9562 -0.0368 -179.8842 0.0361 0.2343 -179.8454 0.0604 -179.8422 179.9311 0.0286 -179.9968 0.0023 -0.011 179.9881 -0.0053 179.9987 179.9876 -0.0083 0.0278 -179.9872 -179.9656 0.0193 -0.0097 -179.9951 179.898 -0.0874 179.9998 -0.0042 0.0007 179.9967 -0.0355 179.9499 179.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:15,16,11,12,14,10,9,13,5,7,6,4,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s9;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.564282 0.000000 1.368445 7.891106 0.000000 3.604789 3.689390 4.716582 0.000000 3.664348 5.031432 4.422066 1.475151 0.000000 2.428365 4.199253 3.707220 1.431432 2.353594 0.000000 2.568681 6.039388 3.068815 2.359060 1.434919 2.371486 0.000000 1.301957 5.665084 2.341663 2.379457 2.380432 1.486751 1.492420 0.000000 4.838996 2.444474 6.031563 1.380819 2.595334 2.450562 3.713535 3.692467 0.000000 3.053256 3.726418 4.418443 2.446859 3.670565 1.386557 3.737450 2.607059 2.851432 0.000000 4.938564 5.657491 5.514381 2.599917 1.383805 3.711885 2.451846 3.695666 3.278907 4.978388 0.000000 3.299049 7.358312 3.215530 3.670397 2.443574 3.736598 1.383853 2.617817 4.972758 5.079785 2.840867 0.000000 5.164071 1.414170 6.482535 2.400424 3.831742 2.786926 4.704014 4.254834 1.422106 2.439024 4.676204 6.053169 0.000000 4.439772 2.442344 5.804195 2.792685 4.244780 2.402389 4.713297 3.838464 2.464052 1.401850 5.366716 6.095740 1.408581 0.000000 5.340717 7.062617 5.577037 3.829408 2.399741 4.699783 2.791351 4.262731 4.665179 6.053317 1.409250 2.439371 6.042049 6.621560 0.000000 4.678925 7.791767 4.610580 4.235723 2.781540 4.707902 2.403096 3.850223 5.347869 6.093096 2.435906 1.410187 6.612855 6.922582 1.392105 0.000000 5.751547 2.683515 6.863939 2.153730 2.911324 3.441179 4.246920 4.531756 1.084472 3.935855 3.118290 5.352727 2.186620 3.447543 4.520363 5.449480 0.000000 2.863287 4.608900 4.162494 3.440262 4.507954 2.155839 4.277594 2.907186 3.942349 1.090929 5.866695 5.519147 3.430136 2.169994 6.825226 6.680328 5.026779 0.000000 5.820906 5.280878 6.511672 2.916159 2.157194 4.246795 3.445428 4.536206 3.118172 5.361323 1.087481 3.928322 4.533919 5.473698 2.172720 3.419945 2.605753 6.347696 0.000000 3.185962 8.194315 2.656141 4.521402 3.443178 4.298671 2.163329 2.941708 5.874113 5.541623 3.928211 1.087690 6.840600 6.700570 3.417334 2.165456 6.347501 5.787461 5.015579 0.000000 5.157800 2.675422 6.514529 3.878907 5.329103 3.384581 5.739084 4.745448 3.447093 2.153338 6.448193 7.115322 2.169266 1.086271 7.707821 7.989033 4.344868 2.488040 6.518542 7.660723 0.000000 6.425936 7.712145 6.614193 4.742971 3.384859 5.725349 3.880399 5.350173 5.402634 7.055266 2.161152 3.423818 6.815404 7.523608 1.089097 2.153793 5.068787 7.867482 2.491623 4.310900 8.606699 0.000000 5.430544 8.875465 5.120432 5.323163 3.870736 5.737744 3.386545 4.761267 6.431708 7.116551 3.420696 2.160521 7.701989 7.992109 2.153125 1.089234 6.495584 7.643398 4.316290 2.477575 9.052419 2.479059 0.000000 7.002223 1.009219 8.354098 4.461994 5.864161 4.745062 6.768569 6.230826 3.319737 4.011088 6.574534 8.117525 2.073544 2.620097 7.971842 8.639368 3.650007 4.729219 6.238142 8.895857 2.441922 8.651690 9.726543 0.000000 7.175260 1.008861 8.458064 3.981919 5.163010 4.756601 6.325699 6.165414 2.618673 4.499118 5.557644 7.573482 2.073998 3.311611 6.961198 7.836579 2.451088 5.448934 5.009746 8.483855 3.636214 7.491952 8.899572 1.677259 0.000000 2.063447 8.269153 1.022177 4.861707 4.275741 4.092290 2.854061 2.622965 6.227127 5.015362 5.184877 2.610278 6.864014 6.354120 5.028339 3.929607 6.948646 4.918067 6.234121 1.869767 7.153843 6.011696 4.315063 8.828858 8.762937 0.000000 1.966428 8.483357 1.021888 5.520875 5.346856 4.386948 4.025748 3.156532 6.786105 4.873568 6.469417 4.166735 7.097061 6.272911 6.538605 5.544454 7.671243 4.412953 7.453295 3.525203 6.863565 7.568518 5.991634 8.877304 9.126587 1.687821 0.000000 0.8596282 0.4236491 0.2839519 -9.90841 -9.90737 -9.90695 -9.90364 -9.90275 -9.90185 -9.90053 -9.89264 -9.89144 -9.89025 -9.88924 -0.92394 -0.84020 -0.80764 -0.76596 -0.74430 -0.70794 -0.68641 -0.66694 -0.64424 -0.59004 -0.57188 -0.53454 -0.52848 -0.52017 -0.48320 -0.47776 -0.46247 -0.44795 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1.20883 1.24321 1.25430 1.30274 1.32171 1.37037 1.42860 1.44640 1.47875 1.49251 22.25478 22.45764 22.53078 22.59169 22.61131 22.63660 22.64999 22.70819 22.72759 22.74412 22.76744 22.81466 22.83953 31.40577 31.50161 31.53475 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 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-2521.8421 -1366.6438 -112.2815 -83.8442 154.5288 -98.7024 -65.6845 9.0046 -12.4453 -628.5502 -633.3815 -321.0398 -69.6594 55.3477 3.5216 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,11,12,14,10,9,13,5,7,6,4,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s9;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.604414 0.000000 1.361909 7.922367 0.000000 3.620235 3.723467 4.716934 0.000000 3.684480 5.064420 4.424249 1.474617 0.000000 2.436532 4.236468 3.702867 1.428223 2.346621 0.000000 2.595383 6.087006 3.070782 2.371945 1.441718 2.378380 0.000000 1.331486 5.694544 2.349634 2.370825 2.368834 1.478695 1.492416 0.000000 4.873552 2.452215 6.054687 1.406389 2.620191 2.470586 3.751895 3.708510 0.000000 3.069462 3.744088 4.431360 2.455845 3.682643 1.408915 3.767393 2.625891 2.860963 0.000000 4.986896 5.690044 5.544968 2.615761 1.408151 3.727315 2.479020 3.710799 3.304872 5.008809 0.000000 3.377504 7.425136 3.271504 3.704282 2.463567 3.779137 1.414841 2.667950 5.027245 5.148313 2.854372 0.000000 5.218612 1.398637 6.528249 2.439519 3.866939 2.837978 4.760272 4.297264 1.425830 2.473398 4.709841 6.131136 0.000000 4.464205 2.451258 5.824296 2.810944 4.263563 2.432110 4.750051 3.861245 2.468152 1.409182 5.396906 6.164718 1.431559 0.000000 5.420494 7.103377 5.642501 3.859242 2.436428 4.735752 2.840293 4.306504 4.701638 6.106831 1.415645 2.462441 6.089659 6.670175 0.000000 4.762202 7.855684 4.676810 4.275773 2.818606 4.753233 2.448153 3.901614 5.403500 6.161476 2.455891 1.417275 6.685456 6.989986 1.415776 0.000000 5.798247 2.694317 6.897367 2.186077 2.944161 3.469647 4.290912 4.555566 1.097049 3.958003 3.141085 5.403327 2.189842 3.463394 4.546759 5.498847 0.000000 2.871789 4.628924 4.174096 3.449775 4.520196 2.174604 4.305830 2.929331 3.955301 1.094343 5.900140 5.591795 3.466672 2.180091 6.884566 6.753127 5.052344 0.000000 5.865156 5.293602 6.541947 2.925263 2.180745 4.255430 3.475353 4.547580 3.126354 5.378099 1.095851 3.950214 4.543503 5.486693 2.182099 3.448456 2.607686 6.368578 0.000000 3.310331 8.293215 2.765021 4.581355 3.478541 4.377849 2.209417 3.034285 5.955172 5.652371 3.948344 1.095148 6.953802 6.809467 3.434217 2.154709 6.419869 5.906888 5.044025 0.000000 5.194350 2.676159 6.549582 3.908098 5.359182 3.427854 5.788804 4.784184 3.456983 2.174667 6.488215 7.199520 2.186208 1.097219 7.767340 8.069829 4.363298 2.512290 6.538788 7.788254 0.000000 6.512915 7.753371 6.689038 4.780056 3.431053 5.767236 3.935906 5.400256 5.442676 7.112901 2.180472 3.450703 6.862452 7.574916 1.095681 2.177815 5.096820 7.931328 2.512850 4.325397 8.667565 0.000000 5.529131 8.944484 5.208775 5.370052 3.914279 5.792591 3.438938 4.825890 6.492863 7.195697 3.445604 2.177390 7.781062 8.068461 2.177873 1.095699 6.548343 7.729025 4.349259 2.463912 9.142919 2.502139 0.000000 7.076300 1.015321 8.425720 4.542690 5.945827 4.826015 6.864572 6.304641 3.375219 4.062021 6.658249 8.238164 2.107038 2.659464 8.066372 8.758009 3.706663 4.775696 6.299948 9.051551 2.449054 8.745944 9.851732 0.000000 7.270961 1.015348 8.546237 4.061893 5.236668 4.845835 6.419370 6.245895 2.667521 4.574725 5.615172 7.679255 2.108352 3.377033 7.023279 7.931343 2.476779 5.527975 5.036959 8.622017 3.689206 7.546862 8.997493 1.743837 0.000000 2.115794 8.347572 1.021146 4.886118 4.279924 4.123215 2.841809 2.653114 6.280765 5.078731 5.203135 2.603985 6.950365 6.424053 5.060614 3.940236 7.005723 4.986138 6.261592 1.872609 7.243879 6.051376 4.335534 8.942906 8.877360 0.000000 2.017962 8.594005 1.014687 5.591846 5.409921 4.454490 4.078956 3.228834 6.881968 4.955554 6.555929 4.247958 7.218071 6.364664 6.646204 5.637258 7.777784 4.486804 7.544142 3.630260 6.968482 7.683836 6.094112 9.012533 9.283721 1.762700 0.000000 0.8439838 0.4171729 0.2791781 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6453 LenP2D= 21984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.112761227620 -665.176749691858 -0.063988464237 -665.254725212662 -0.077975520804 -664.942449268649 0.312275944013 -665.303987884975 -0.361538616326 -665.330591229060 -0.026603344085 -665.334809763880 -0.004218534820 -665.335090273931 -0.000280510051 -665.335135788153 -0.000045514222 -665.335142105454 -0.000006317300 -665.335220188068 -0.000078082614 -665.335219953682 0.000000234386 -665.335220465833 -0.000000512151 -665.335220539336 -0.000000073504 -665.335220616479 -0.000000077143 -665.335220617701 -0.000000001222 -665.335220617783 -0.000000000082 -665.335220617820 -0.000000000037 -665.335220617824 -0.000000000004 -665.335220618 19 6.626388306981e+02 -3.522605124448e+03 1.207387207129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.80003043e-03 -4.07901044e-01 -6.24015652e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.010750825 0.021306365 0.007483330 -0.006615937 0.004777044 0.006166497 -0.006668948 0.008409671 -0.014546574 -0.016685064 0.009750838 0.000732258 0.010965284 0.016683149 0.000195315 -0.017645166 -0.005604464 -0.001275954 0.016338361 0.008650048 0.001591391 0.009967222 -0.028426991 -0.001882050 0.010707651 0.001104054 -0.000037461 0.005823336 0.010211129 0.000653062 -0.001982363 -0.009823599 -0.000193431 -0.013998562 0.000170404 -0.000722370 0.011452635 -0.016772099 -0.005015915 -0.000601649 0.006128675 -0.000027719 0.003413164 -0.014217037 -0.000538329 -0.014408736 0.007430238 0.000317296 0.001674284 -0.007944000 -0.000329444 -0.000598549 0.002218194 0.000084539 0.002861151 -0.004584186 -0.000074236 -0.004860584 0.000647690 0.001570804 0.006901148 0.001904527 -0.000077216 -0.002608763 -0.003838997 0.000015876 -0.004403146 -0.001267637 0.000134016 0.009627516 0.007508367 -0.000964119 -0.001587204 -0.012283330 -0.001086904 -0.007361794 -0.006134634 0.002082948 -0.000456113 0.003996581 0.005744390 0.028426991 0.008317757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.345619582692 -665.345636887900 -0.000017305209 -665.345635723782 0.000001164118 -665.345637235585 -0.000001511803 -665.345637282735 -0.000000047150 -665.345637326116 -0.000000043381 -665.345637328261 -0.000000002145 -665.345637328413 -0.000000000152 -665.345637328432 -0.000000000019 -665.345637328407 0.000000000025 -665.345637328 10 6.620121536935e+02 -3.506870593627e+03 1.200030306669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.036645 -14.031094 -14.002561 -9.943642 -9.926451 -9.910265 -9.909802 -9.906634 -9.903811 -9.903508 -9.901907 -9.898380 -9.891410 -9.891381 -9.890712 -9.887635 -0.916713 -0.833940 -0.799823 -0.755683 -0.734156 -0.701220 -0.678103 -0.658881 -0.637814 -0.587660 -0.568061 -0.533796 -0.526366 -0.517274 -0.487193 -0.479290 -0.463607 -0.448911 -0.430949 -0.408915 -0.396386 -0.383736 -0.370034 -0.366754 -0.365347 -0.362358 -0.332444 -0.325067 -0.319590 -0.315192 -0.300716 -0.284090 -0.277977 -0.241021 -0.233695 -0.218130 -0.201797 -0.184064 -0.152879 -0.073686 -0.050743 -0.012792 0.011337 0.040220 0.041695 0.061604 0.096701 0.104059 0.106986 0.118125 0.126712 0.126885 0.138624 0.144345 0.146418 0.162184 0.178620 0.186571 0.194465 0.200191 0.214022 0.219116 0.232344 0.236796 0.257044 0.267757 0.275459 0.281459 0.288459 0.295019 0.297401 0.306339 0.307132 0.331400 0.331482 0.340028 0.349570 0.359351 0.366144 0.375826 0.376982 0.377688 0.385028 0.392595 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15986 0.83018 0.89878 0.74264 0.95286 1.06143 0.85572 0.02898 0.14779 0.26918 1.15902 0.83142 0.80953 0.75837 0.95496 0.97086 1.22958 0.20106 0.21572 0.57572 1.15910 0.83145 0.82613 0.71773 0.90788 0.99214 1.21800 0.16569 0.22083 0.53635 1.17432 0.81373 0.75148 0.44616 0.91452 0.92224 0.78089 -0.12643 -0.15449 0.22101 1.17435 0.81372 0.75364 0.46739 0.90768 0.92714 0.77051 -0.06649 -0.13731 0.22071 1.17428 0.81380 0.74810 0.44825 0.90813 0.91016 0.81016 -0.03827 -0.24997 0.22882 1.17434 0.81379 0.75039 0.45010 0.92333 0.89692 0.78483 -0.12544 -0.15466 0.21993 1.17429 0.81389 0.75436 0.39585 0.91092 0.85329 0.83689 0.21414 0.12475 0.23297 1.17425 0.81406 0.73716 0.57000 0.90303 0.92310 0.82404 0.16840 0.22953 0.27561 1.17437 0.81401 0.75095 0.55819 0.91372 0.95331 0.74993 0.07498 0.21712 0.23200 1.17436 0.81403 0.74955 0.55531 0.92404 0.93378 0.76309 0.11925 0.12279 0.24674 1.17436 0.81402 0.74945 0.54819 0.92062 0.92431 0.77327 0.03752 0.15400 0.26932 1.17444 0.81408 0.76813 0.30696 0.85427 0.91832 0.77914 -0.11222 -0.23507 0.18545 1.17432 0.81415 0.74300 0.54695 0.92707 0.88959 0.81318 0.19251 0.06860 0.27925 1.17442 0.81414 0.75516 0.52369 0.91372 0.93224 0.75540 -0.00646 0.12866 0.24918 1.17440 0.81413 0.75274 0.53346 0.93511 0.90713 0.76252 0.15328 -0.00383 0.24992 0.51591 0.25194 0.51465 0.21631 0.51683 0.23934 0.52324 0.27346 0.51539 0.26913 0.51614 0.25738 0.51623 0.25946 0.49608 0.19995 0.49628 0.20063 0.49660 0.20003 0.49669 0.17934 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.052582 -0.706228 -0.575306 0.256554 0.168660 0.246547 0.266473 -0.311365 -0.619183 -0.438567 -0.402936 -0.365069 0.546497 -0.448618 -0.240154 -0.278882 0.232150 0.269040 0.243833 0.203299 0.215486 0.226472 0.224316 0.303969 0.303091 0.303371 0.323967 0.00000 3.54551053e-02 -2.59121639e-01 4.84390618e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0901 -0.6586 0.0123 0.6649 -60.9799 -75.9855 -101.6773 -12.2827 0.5998 -0.3557 18.5677 3.5620 -22.1297 -12.2827 0.5998 -0.3557 60.4527 8.2279 7.8012 -18.4477 1.6753 2.3610 -2.1388 2.1099 1.8304 0.3352 -2414.3789 -1336.1824 -112.8593 -143.9783 -5.7900 -145.9947 1.1993 -22.1427 7.7047 -602.7776 -648.4875 -330.8987 -2.2949 -1.6153 3.8229 0 -665.3456373 4.17E-9 4.579E-5 13.8045974,2.6482865,-16.4528839,-9.1318633,0.4459305,-0.264424 C01 [X(C13H11N3)] 0.0354551 -0.2591216 0.0048439 @ -0.000105845 0.000083555 0.000004667 -0.000012034 0.000018748 0.000004008 -0.000027528 0.000027598 -0.000042345 0.000054154 -0.000016885 -0.000038117 -0.000019195 -0.000086285 0.000054313 -0.000065400 0.000084890 0.000038893 -0.000007893 0.000110950 -0.000097487 0.000070152 -0.000163386 0.000025584 -0.000002190 0.000013903 -0.000009884 0.000076697 -0.000063534 0.000011247 -0.000019672 0.000013014 0.000019212 -0.000023817 -0.000085629 -0.000026646 0.000023229 -0.000094862 0.000009495 -0.000064072 0.000088279 -0.000012633 0.000020043 0.000016904 0.000003965 0.000026195 0.000035184 0.000009312 -0.000020411 0.000019734 -0.000000097 -0.000003871 -0.000002725 -0.000001271 0.000003658 0.000020837 -0.000006195 0.000012196 -0.000029465 0.000035080 -0.000000175 -0.000025958 0.000000324 -0.000015038 0.000020774 -0.000008568 0.000008912 -0.000011191 0.000002713 -0.000035190 -0.000024374 0.000002273 0.000008917 0.000038924 -0.000010431 0.000086926 0.000044223 0.000022776 0.000031253 -0.000033225 0.000009813 198.15919999999994 AuxInfo=1/0/N:15,16,11,12,14,10,9,13,5,7,6,4,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s9;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000274919 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:15,16,11,12,14,10,9,13,5,7,6,4,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s9;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24022.inp" -scrdir="/scratch/" chk=000274919-Freq.chk nprocshared=4 mem=3GB #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 000274919 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000055 0.010588 0.003040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.067554e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 979.4824760780 182 428 182 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15919999999994 AuxInfo=1/0/N:15,16,11,12,14,10,9,13,5,7,6,4,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s9;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.604415 0.000000 1.361908 7.922367 0.000000 3.620235 3.723468 4.716933 0.000000 3.684481 5.064420 4.424249 1.474617 0.000000 2.436532 4.236469 3.702867 1.428222 2.346621 0.000000 2.595383 6.087007 3.070781 2.371945 1.441719 2.378380 0.000000 1.331487 5.694545 2.349634 2.370824 2.368834 1.478695 1.492416 0.000000 4.873552 2.452215 6.054687 1.406390 2.620191 2.470586 3.751895 3.708510 0.000000 3.069462 3.744088 4.431360 2.455845 3.682644 1.408916 3.767393 2.625891 2.860963 0.000000 4.986896 5.690045 5.544967 2.615761 1.408151 3.727315 2.479021 3.710799 3.304872 5.008809 0.000000 3.377504 7.425136 3.271503 3.704281 2.463567 3.779137 1.414841 2.667949 5.027245 5.148313 2.854372 0.000000 5.218613 1.398637 6.528249 2.439520 3.866940 2.837979 4.760273 4.297264 1.425831 2.473398 4.709841 6.131137 0.000000 4.464206 2.451259 5.824296 2.810945 4.263564 2.432111 4.750052 3.861246 2.468153 1.409182 5.396906 6.164719 1.431559 0.000000 5.420494 7.103376 5.642500 3.859242 2.436427 4.735751 2.840293 4.306504 4.701638 6.106830 1.415644 2.462441 6.089659 6.670175 0.000000 4.762202 7.855684 4.676809 4.275772 2.818605 4.753232 2.448153 3.901613 5.403499 6.161476 2.455891 1.417275 6.685457 6.989986 1.415777 0.000000 5.798247 2.694317 6.897367 2.186077 2.944160 3.469647 4.290912 4.555565 1.097049 3.958002 3.141084 5.403326 2.189842 3.463394 4.546758 5.498847 0.000000 2.871789 4.628925 4.174096 3.449775 4.520196 2.174605 4.305830 2.929331 3.955302 1.094343 5.900140 5.591795 3.466673 2.180091 6.884565 6.753126 5.052343 0.000000 5.865156 5.293602 6.541946 2.925263 2.180744 4.255429 3.475354 4.547579 3.126353 5.378098 1.095851 3.950214 4.543504 5.486694 2.182099 3.448456 2.607685 6.368578 0.000000 3.310332 8.293216 2.765022 4.581354 3.478541 4.377849 2.209417 3.034285 5.955172 5.652371 3.948344 1.095148 6.953802 6.809468 3.434217 2.154708 6.419868 5.906888 5.044025 0.000000 5.194351 2.676160 6.549582 3.908099 5.359182 3.427854 5.788804 4.784184 3.456984 2.174667 6.488216 7.199520 2.186208 1.097219 7.767339 8.069829 4.363297 2.512291 6.538788 7.788255 0.000000 6.512915 7.753371 6.689037 4.780055 3.431052 5.767235 3.935906 5.400255 5.442675 7.112901 2.180471 3.450703 6.862452 7.574916 1.095681 2.177815 5.096819 7.931327 2.512850 4.325396 8.667564 0.000000 5.529131 8.944484 5.208774 5.370052 3.914279 5.792590 3.438938 4.825890 6.492862 7.195697 3.445605 2.177391 7.781062 8.068461 2.177874 1.095700 6.548343 7.729024 4.349260 2.463911 9.142920 2.502139 0.000000 7.076301 1.015321 8.425719 4.542690 5.945827 4.826016 6.864573 6.304641 3.375219 4.062020 6.658249 8.238164 2.107038 2.659464 8.066371 8.758009 3.706663 4.775696 6.299947 9.051552 2.449054 8.745944 9.851732 0.000000 7.270961 1.015348 8.546237 4.061893 5.236667 4.845835 6.419370 6.245895 2.667521 4.574724 5.615171 7.679254 2.108351 3.377033 7.023278 7.931343 2.476779 5.527975 5.036958 8.622016 3.689205 7.546861 8.997493 1.743837 0.000000 2.115794 8.347572 1.021146 4.886118 4.279925 4.123215 2.841809 2.653114 6.280765 5.078731 5.203136 2.603984 6.950366 6.424053 5.060614 3.940236 7.005722 4.986138 6.261592 1.872610 7.243880 6.051376 4.335533 8.942906 8.877359 0.000000 2.017962 8.594006 1.014688 5.591846 5.409922 4.454491 4.078956 3.228834 6.881969 4.955554 6.555929 4.247958 7.218072 6.364665 6.646205 5.637258 7.777784 4.486804 7.544142 3.630261 6.968482 7.683836 6.094112 9.012534 9.283721 1.762701 0.000000 C13H11N3 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 0 198.15919999999994 AuxInfo=1/0/N:15,16,11,12,14,10,9,13,5,7,6,4,8,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:27N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s5;s1s6s7;s4;s6;s5;s7;s2s9;s10s13;s11;s12s15;s9;s10;s11;s12;s14;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8439838 0.4171729 0.2791781 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6453 LenP2D= 21984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.122248882784 -665.161560234581 -0.039311351797 -665.226070727082 -0.064510492501 -665.049880975347 0.176189751735 -665.336803815171 -0.286922839824 -665.341932984123 -0.005129168953 -665.345389517206 -0.003456533083 -665.345575798268 -0.000186281062 -665.345595792117 -0.000019993849 -665.345599924934 -0.000004132817 -665.345632774162 -0.000032849228 -665.345632208353 0.000000565809 -665.345632987482 -0.000000779129 -665.345632980030 0.000000007452 -665.345633030276 -0.000000050246 -665.345633031463 -0.000000001187 -665.345633031562 -0.000000000098 -665.345633031562 -0.000000000001 -665.345633031573 -0.000000000011 -665.345633032 19 6.620121267251e+02 -3.506870471192e+03 1.200030235357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741773. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 9.63D+02 1.93D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 2.13D+02 2.59D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 1.27D+00 1.18D-01. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 6.68D-04 2.67D-03. 67 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 8.08D-08 3.14D-05. 13 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 1.09D-11 3.29D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 2.72D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.963 -10.718 217.433 -0.005 -0.020 61.922 578.548 -84.765 569.694 -0.012 -0.060 92.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1478S Fri Mar 9 12:25:31 2018 -14.03665 -14.03109 -14.00256 -9.94364 -9.92645 -9.91026 -9.90981 -9.90664 -9.90382 -9.90351 -9.90191 -9.89837 -9.89141 -9.89138 -9.89071 -9.88764 -0.91672 -0.83394 -0.79982 -0.75568 -0.73416 -0.70122 -0.67810 -0.65888 -0.63781 -0.58766 -0.56806 -0.53380 -0.52637 -0.51728 -0.48719 -0.47929 -0.46361 -0.44891 -0.43095 -0.40892 -0.39639 -0.38374 -0.37003 -0.36675 -0.36535 -0.36236 -0.33244 -0.32507 -0.31960 -0.31519 -0.30072 -0.28409 -0.27798 -0.24102 -0.23369 -0.21813 -0.20180 -0.18406 -0.15288 -0.07368 -0.05075 -0.01279 0.01134 0.04021 0.04170 0.06160 0.09669 0.10406 0.10699 0.11812 0.12672 0.12689 0.13863 0.14434 0.14642 0.16219 0.17862 0.18658 0.19447 0.20021 0.21403 0.21911 0.23233 0.23679 0.25702 0.26772 0.27545 0.28145 0.28846 0.29500 0.29739 0.30633 0.30713 0.33141 0.33149 0.34003 0.34956 0.35935 0.36614 0.37580 0.37697 0.37769 0.38502 0.39260 0.39383 0.40167 0.40589 0.40785 0.41506 0.42218 0.43220 0.44069 0.45216 0.45704 0.46071 0.46391 0.46577 0.47080 0.49471 0.50522 0.50739 0.51981 0.53616 0.56092 0.57278 0.58920 0.59437 0.60796 0.62202 0.64060 0.64144 0.64753 0.65725 0.69444 0.70079 0.72417 0.75882 0.77282 0.79845 0.81889 0.82116 0.85925 0.87690 0.91237 0.92757 0.93570 0.95820 0.96523 0.98415 0.99873 1.01102 1.02814 1.04851 1.07142 1.10572 1.14416 1.16645 1.18022 1.19548 1.20671 1.22446 1.24201 1.27079 1.29052 1.32099 1.38434 1.41964 1.43833 1.47137 1.48361 22.25746 22.46098 22.53207 22.58485 22.60576 22.63952 22.64791 22.69945 22.72658 22.74419 22.75933 22.80205 22.83631 31.39316 31.50020 31.52296 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 N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.052599 -0.706263 -0.575363 0.256382 0.168747 0.246741 0.266457 -0.311323 -0.619308 -0.438526 -0.403012 -0.365079 0.546513 -0.448591 -0.240158 -0.278850 0.232144 0.269037 0.243844 0.203309 0.215489 0.226474 0.224310 0.303979 0.303096 0.303380 0.323973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N C C C C C C C C C C C C C 0.052599 -0.099188 0.051990 0.256382 0.168747 0.246741 0.266457 -0.311323 -0.387165 -0.169489 -0.159168 -0.161770 0.546513 -0.233102 -0.013684 -0.054541 0.00000 5.14855803e-02 -2.56485338e-01 2.15300462e-03 2.73963219e+02 -1.07182564e+01 2.17432968e+02 -5.32656237e-03 -2.02611465e-02 6.19224169e+01 -7.2440 -0.0005 -0.0002 0.0004 3.7322 6.2218 57.9992 89.6275 125.9366 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.9948 89.6274 125.9349 161.3921 198.9070 201.3543 238.0676 306.4295 337.8281 345.3998 355.6495 364.1910 379.8974 402.4956 418.0066 436.6641 467.3574 502.3894 540.3218 540.5806 610.5359 619.3107 633.0018 656.4716 708.2163 729.2912 737.8710 783.1008 793.6769 828.5416 858.1869 878.2898 879.5126 922.3116 930.9893 961.5456 977.6999 1002.6130 1025.1628 1038.7934 1055.5549 1117.6630 1132.4716 1174.1803 1179.1969 1211.8517 1222.6936 1253.1684 1277.4302 1313.5010 1340.9598 1386.6424 1404.2652 1436.4768 1447.7561 1484.3190 1502.6330 1572.1645 1583.4255 1591.2160 1611.8814 1634.4041 1641.6275 1645.9901 3116.2426 3120.3922 3121.0123 3127.7974 3141.4425 3158.2155 3161.3175 3489.6070 3568.0171 3678.6171 3709.2378 3.1785 4.6602 3.9180 4.5917 4.3321 2.5839 3.7134 2.3433 1.2499 4.2910 3.6120 1.0425 2.2199 5.7287 2.4814 3.6764 2.4297 5.3898 4.7633 1.7084 6.0458 3.4388 6.3045 2.9480 5.4441 6.2586 1.4607 2.4355 2.4135 1.7535 1.5908 4.6115 2.1530 5.9258 1.4556 1.3967 1.3401 2.6849 2.1139 1.8085 3.1612 1.7712 1.5078 1.2269 1.9333 1.8114 2.3126 1.7016 1.9191 1.6976 3.1043 6.8825 4.2960 2.6929 2.7151 4.6424 4.3010 8.1574 6.1597 7.4787 7.2049 2.6231 1.5771 1.1538 1.0910 1.0856 1.0881 1.0889 1.0942 1.0953 1.1002 1.0443 1.0447 1.1017 1.1040 0.0063 0.0221 0.0366 0.0705 0.1010 0.0617 0.1240 0.1296 0.0840 0.3016 0.2692 0.0815 0.1888 0.5468 0.2555 0.4130 0.3127 0.8015 0.8193 0.2941 1.3278 0.7771 1.4884 0.7485 1.6088 1.9612 0.4686 0.8800 0.8957 0.7092 0.6903 2.0959 0.9813 2.9700 0.7433 0.7608 0.7548 1.5902 1.3089 1.1498 2.0752 1.3036 1.1393 0.9967 1.5839 1.5673 2.0370 1.5745 1.8451 1.7256 3.2889 7.7970 4.9913 3.2740 3.3529 6.0262 5.7217 11.8794 9.0992 11.1566 11.0292 4.1284 2.5041 1.8418 6.2425 6.2281 6.2448 6.2765 6.3619 6.4366 6.4781 7.4926 7.8360 8.7839 8.9496 10.5109 5.0430 2.3208 6.5619 4.1423 20.9241 12.2840 74.7116 248.1324 4.1731 1.1877 7.8482 172.8729 2.1405 64.0394 1.1854 0.1098 2.6679 5.0412 4.7878 2.3066 7.4810 7.2277 25.0458 11.6319 3.3638 89.1562 2.1835 4.5346 71.6181 4.6395 3.3355 24.6991 9.2344 2.5473 1.1611 0.2523 5.3718 4.8971 4.8465 50.0029 9.4950 54.4149 13.4521 117.4109 3.7466 19.6880 16.6938 31.1517 4.7655 57.0257 45.0290 8.3045 10.4932 30.7532 9.1368 118.5995 110.5334 40.0458 28.3140 19.6827 35.7031 406.9670 4.9361 12.3541 5.1885 32.1453 3.1211 38.1381 17.8766 32.2167 36.9735 96.7735 68.7436 18.9670 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.17 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 0.02 0.00 0.00 -0.12 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 -0.26 0.00 0.00 0.17 0.00 0.00 -0.35 0.00 0.00 -0.19 0.00 0.00 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