Gaussian 09 GINC-KIMIK2158 CBGUSER 000153585 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.16989999999993 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,17,9,6,5,16,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6s7;s4;s5;s6;s9;s9;s10s12;s11s13;s1s3;s2s16;s10;s11;s12;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32700.inp" -scrdir="/scratch/" chk=000153585.chk nprocshared=12 mem=21GB #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 000153585 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 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 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 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 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 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 15 16 17 7 16 8 17 16 25 26 5 6 9 7 10 8 11 8 12 13 14 18 15 19 14 20 15 21 22 23 17 24 1.3334 1.3549 1.3333 1.3549 1.4154 1.0124 1.0126 1.3914 1.3914 1.3917 1.4493 1.3803 1.4493 1.3804 1.401 1.4095 1.4095 1.4066 1.0848 1.4066 1.0847 1.4133 1.0871 1.4132 1.087 1.0876 1.0877 1.3957 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 16 16 25 5 5 6 4 4 7 4 4 8 1 1 5 2 2 6 4 4 12 5 5 14 6 6 15 9 9 14 9 9 15 10 10 12 11 11 13 1 1 3 2 2 16 1 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 17 17 17 16 17 25 26 26 6 9 9 7 10 10 8 11 11 5 8 8 6 7 7 12 13 13 14 18 18 15 19 19 14 20 20 15 21 21 12 22 22 13 23 23 3 17 17 16 24 24 113.1685 113.1746 117.0448 118.4398 118.2811 110.4055 124.8008 124.7938 107.0323 119.378 133.5897 107.0426 119.3836 133.5738 128.5851 123.6469 107.7679 128.5957 123.6525 107.7517 115.6805 115.6853 128.6342 118.1502 121.5362 120.3136 118.1439 121.5453 120.3107 120.3401 120.3338 119.3261 120.3364 120.3329 119.3307 121.6504 119.2503 119.0993 121.6571 119.2476 119.0953 119.2522 123.1821 117.5657 123.1755 114.9082 121.9163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 7 7 17 17 8 8 25 25 26 26 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 1 1 5 5 4 4 13 13 4 4 12 12 5 5 18 18 6 6 19 19 9 9 20 20 9 9 21 21 1 1 3 3 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 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 7 7 16 16 8 8 17 17 16 16 16 16 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 17 5 8 3 17 6 7 16 24 1 17 1 17 7 10 7 10 8 11 8 11 12 13 12 13 1 8 1 8 14 18 14 18 2 7 2 7 15 19 15 19 2 6 2 6 14 20 14 20 15 21 15 21 12 22 12 22 13 23 13 23 10 22 10 22 11 23 11 23 2 24 2 24 179.9321 0.0053 179.972 -0.0052 -179.922 -0.0151 0.0151 -179.9404 0.4174 -179.6041 152.2372 -27.7843 -0.0191 179.9911 179.9753 -0.0145 0.0125 -179.9955 -179.982 0.0101 0.0095 -179.9991 -179.9969 -0.0055 -179.9177 0.0184 0.07 -179.9939 0.0088 -179.9986 -179.9777 0.0149 179.9181 -0.0005 -0.0724 -179.991 -0.009 179.9997 179.9805 -0.0108 0.0055 179.929 -179.9345 -0.0109 0.0004 179.9947 -179.9897 0.0046 0.0003 -179.9999 179.9904 -0.0098 0.0005 179.9995 -179.9922 0.0068 0.0043 -179.9969 179.9957 -0.0055 -0.0052 179.9958 -179.9995 0.0015 0.0001 -179.9987 -179.9996 0.0016 -0.0054 179.947 -179.983 -0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6672 LenP2D= 22995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.11D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00680 0.01422 0.01774 0.01827 0.01936 0.01936 0.01959 0.01960 0.01965 0.01970 0.01972 0.01991 0.02043 0.02088 0.02109 0.02130 0.02164 0.02170 0.02193 0.02238 0.02262 0.02434 0.03686 0.15198 0.15983 0.16000 0.16000 0.16000 0.16000 0.16002 0.16048 0.16057 0.22058 0.22240 0.22932 0.23390 0.23515 0.24222 0.24903 0.24993 0.25001 0.25056 0.26107 0.34573 0.35084 0.35097 0.35151 0.35193 0.35380 0.35428 0.35474 0.35657 0.38946 0.40006 0.41087 0.41287 0.41507 0.42517 0.43689 0.44078 0.44823 0.45372 0.45542 0.45604 0.45777 0.46720 0.48185 0.49400 0.51919 0.53675 0.57122 0.60570 RFO step: Lambda=-3.40550740D-06. 1 2 3 0.00133347 0.00000292 0.00000000 0.00012206 0.00012203 0.00012203 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 A47 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 2.56065 2.60805 2.57183 2.57022 2.61100 1.92348 1.91877 2.70789 2.71145 2.67724 2.79201 2.64089 2.78407 2.64091 2.73979 2.71770 2.72059 2.71595 2.06862 2.71935 2.06846 2.65766 2.07233 2.65470 2.07180 2.07084 2.07118 2.71620 2.07139 2.00705 2.02022 2.06060 2.12715 2.09543 1.95330 2.16311 2.16678 1.84574 2.07564 2.36180 1.84536 2.06852 2.36931 2.24851 2.14683 1.88785 2.26771 2.12294 1.89253 2.02818 2.03061 2.22440 2.06513 2.11909 2.09897 2.06818 2.11819 2.09681 2.09847 2.09105 2.09367 2.09264 2.09335 2.09720 2.13584 2.06802 2.07932 2.13965 2.06478 2.07875 2.02659 2.12762 2.12898 2.14171 2.03839 2.10309 -3.14088 0.00003 3.14117 -0.00065 3.14139 -0.00060 -0.00002 3.14059 0.00367 -3.13769 -3.13964 0.00218 -0.00027 3.14109 -3.14136 0.00000 0.00011 -3.14140 3.14120 -0.00032 -0.00014 3.14136 -3.14117 0.00033 3.14130 0.00031 0.00000 -3.14099 0.00016 -3.14158 3.14144 -0.00031 3.14133 0.00009 -0.00036 3.14159 0.00013 3.14151 -3.14136 0.00002 0.00063 -3.14129 -3.14153 -0.00025 0.00010 -3.14155 -3.14139 0.00015 -0.00017 3.14150 3.14131 -0.00020 -0.00020 3.14142 3.14154 -0.00002 0.00001 3.14153 -3.14137 0.00015 0.00007 -3.14156 -3.14147 0.00009 0.00001 -3.14151 3.14153 0.00001 0.00068 -3.13988 -3.14115 0.00147 0.00026 -0.00032 0.00009 0.00059 0.00041 -0.00002 0.00004 -0.00022 -0.00031 0.00025 0.00002 0.00009 0.00014 0.00008 -0.00019 -0.00014 -0.00017 -0.00013 -0.00002 -0.00015 -0.00002 0.00022 -0.00001 0.00023 0.00000 -0.00002 -0.00002 -0.00026 -0.00003 0.00009 -0.00009 0.00011 -0.00019 0.00008 -0.00003 0.00003 0.00000 0.00009 0.00005 -0.00014 0.00008 0.00010 -0.00018 0.00012 -0.00007 -0.00005 0.00003 0.00005 -0.00008 -0.00007 -0.00007 0.00014 -0.00004 -0.00002 0.00005 -0.00005 -0.00002 0.00007 0.00002 0.00009 -0.00011 0.00003 0.00009 -0.00012 0.00001 0.00010 -0.00011 -0.00002 0.00013 -0.00011 0.00026 0.00012 -0.00038 -0.00010 -0.00002 0.00012 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00082 -0.00029 0.00076 0.00166 -0.00001 0.00010 -0.00074 -0.00082 0.00029 -0.00012 0.00021 0.00008 0.00019 -0.00054 -0.00030 -0.00039 -0.00035 -0.00004 -0.00042 -0.00004 0.00070 -0.00006 0.00076 -0.00004 -0.00013 -0.00014 -0.00071 -0.00019 -0.00037 -0.00072 0.00000 -0.00212 -0.00045 -0.00017 0.00013 0.00004 0.00026 0.00024 -0.00049 0.00030 0.00040 -0.00069 0.00008 0.00002 -0.00011 -0.00024 0.00051 -0.00027 -0.00023 -0.00027 0.00050 -0.00014 0.00002 0.00013 -0.00021 0.00002 0.00019 0.00013 0.00053 -0.00065 0.00025 0.00048 -0.00073 -0.00012 0.00069 -0.00056 -0.00021 0.00079 -0.00058 0.00104 0.00058 -0.00166 -0.00003 -0.00069 0.00072 0.00002 0.00022 -0.00038 -0.00003 -0.00031 -0.00076 0.00096 0.00037 -0.00653 -0.00685 -0.00477 -0.00509 -0.00012 0.00013 -0.00015 0.00011 0.00011 0.00016 0.00014 0.00018 -0.00008 -0.00009 -0.00011 -0.00012 0.00026 0.00008 -0.00005 -0.00024 -0.00005 -0.00022 0.00030 0.00013 -0.00046 -0.00006 -0.00051 -0.00011 -0.00012 -0.00010 -0.00006 -0.00005 0.00018 -0.00018 0.00035 -0.00001 0.00000 0.00003 0.00001 0.00004 -0.00001 0.00008 -0.00001 0.00007 -0.00004 -0.00006 0.00013 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00006 0.00009 0.00003 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00060 0.00001 -0.00026 0.00034 0.00050 -0.00024 0.00042 0.00073 -0.00017 -0.00001 0.00009 -0.00008 -0.00025 0.00040 0.00011 0.00001 0.00039 0.00001 0.00000 -0.00018 -0.00021 -0.00013 -0.00003 -0.00012 -0.00003 0.00000 0.00003 -0.00001 0.00004 0.00005 0.00005 -0.00015 0.00002 0.00046 0.00024 0.00014 -0.00037 0.00022 -0.00006 0.00007 -0.00001 0.00013 0.00004 -0.00017 0.00012 0.00013 -0.00026 0.00048 -0.00044 -0.00004 0.00016 0.00000 -0.00016 -0.00020 -0.00014 0.00035 -0.00016 -0.00016 0.00031 -0.00016 -0.00022 0.00038 0.00005 0.00027 -0.00032 0.00006 0.00030 -0.00036 0.00019 0.00025 -0.00044 0.00013 0.00035 -0.00048 0.00037 0.00014 -0.00051 -0.00040 0.00017 0.00023 -0.00096 -0.00018 0.00054 0.00033 0.00037 0.00137 -0.00124 0.00050 0.00155 0.00176 0.00237 0.00258 0.00068 0.00035 0.00040 0.00007 -0.00024 -0.00015 0.00004 0.00013 0.00004 0.00010 -0.00027 -0.00021 -0.00017 -0.00086 0.00024 -0.00045 -0.00022 0.00030 -0.00067 -0.00015 0.00058 -0.00032 0.00047 -0.00043 0.00000 0.00006 0.00012 0.00018 -0.00071 0.00010 -0.00007 0.00074 0.00000 0.00001 -0.00007 -0.00005 0.00017 -0.00008 0.00023 -0.00001 0.00027 0.00027 -0.00025 -0.00025 -0.00003 0.00008 -0.00009 0.00002 -0.00016 -0.00015 -0.00017 -0.00017 -0.00005 -0.00017 0.00019 0.00008 0.00041 -0.00140 0.00018 -0.00162 0.00048 -0.00106 0.00013 0.00149 0.00149 -0.00002 0.00019 -0.00082 -0.00107 0.00069 -0.00001 0.00022 0.00047 0.00019 -0.00054 -0.00048 -0.00060 -0.00048 -0.00007 -0.00054 -0.00007 0.00071 -0.00003 0.00075 -0.00001 -0.00008 -0.00010 -0.00086 -0.00017 0.00009 -0.00048 0.00100 -0.00163 0.00063 -0.00023 0.00020 0.00003 0.00038 0.00028 -0.00067 0.00042 0.00053 -0.00095 0.00056 -0.00042 -0.00014 -0.00009 0.00051 -0.00043 -0.00043 -0.00041 0.00085 -0.00030 -0.00014 0.00044 -0.00037 -0.00020 0.00057 0.00018 0.00079 -0.00097 0.00030 0.00078 -0.00109 0.00007 0.00094 -0.00101 -0.00008 0.00114 -0.00106 0.00142 0.00073 -0.00215 -0.00044 -0.00052 0.00095 -0.00094 0.00005 0.00018 0.00029 0.00006 0.00062 -0.00028 0.00088 -0.00498 -0.00509 -0.00240 -0.00251 0.00056 0.00048 0.00025 0.00018 -0.00012 0.00001 0.00018 0.00031 -0.00004 0.00001 -0.00038 -0.00033 0.00009 -0.00078 0.00018 -0.00069 -0.00027 0.00009 -0.00037 -0.00002 0.00012 -0.00038 -0.00004 -0.00054 -0.00012 -0.00005 0.00006 0.00013 -0.00053 -0.00008 0.00027 0.00073 0.00000 0.00004 -0.00006 -0.00002 0.00016 0.00000 0.00022 0.00006 0.00024 0.00020 -0.00011 -0.00015 -0.00003 0.00007 -0.00011 0.00000 -0.00010 -0.00006 -0.00014 -0.00011 0.00001 -0.00010 0.00017 0.00006 -0.00019 -0.00139 -0.00007 -0.00127 2.56113 2.60699 2.57196 2.57171 2.61249 1.92346 1.91896 2.70707 2.71039 2.67793 2.79201 2.64112 2.78454 2.64110 2.73925 2.71723 2.71999 2.71546 2.06855 2.71881 2.06838 2.65837 2.07230 2.65545 2.07180 2.07075 2.07108 2.71534 2.07123 2.00714 2.01974 2.06161 2.12552 2.09606 1.95307 2.16332 2.16680 1.84613 2.07592 2.36113 1.84578 2.06905 2.36835 2.24907 2.14642 1.88770 2.26763 2.12346 1.89210 2.02774 2.03020 2.22524 2.06483 2.11894 2.09941 2.06781 2.11800 2.09738 2.09864 2.09184 2.09270 2.09294 2.09414 2.09611 2.13591 2.06896 2.07831 2.13957 2.06592 2.07769 2.02801 2.12835 2.12683 2.14127 2.03787 2.10405 3.14137 0.00008 3.14135 -0.00036 3.14145 0.00002 -0.00030 3.14147 -0.00130 3.14040 3.14115 -0.00033 0.00029 3.14158 -3.14110 0.00018 -0.00001 -3.14140 3.14139 0.00000 -0.00017 3.14138 -3.14155 0.00000 3.14139 -0.00047 0.00018 3.14151 -0.00011 -3.14150 3.14107 -0.00032 3.14145 -0.00029 -0.00040 3.14105 0.00001 3.14146 -3.14130 0.00015 0.00009 -3.14137 -3.14125 0.00047 0.00010 -3.14151 -3.14145 0.00013 -0.00001 3.14150 3.14153 -0.00014 0.00004 -3.14156 3.14143 -0.00017 -0.00002 -3.14158 -3.14147 0.00015 -0.00003 3.14156 3.14157 -0.00002 0.00002 3.14158 -3.14149 0.00007 0.00050 -3.14128 -3.14122 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000593 0.000111 0.007960 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.546141e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 10 11 11 12 12 13 13 14 15 16 17 7 16 8 17 16 25 26 5 6 9 7 10 8 11 8 12 13 14 18 15 19 14 20 15 21 22 23 17 24 1.355 1.3801 1.361 1.3601 1.3817 1.0179 1.0154 1.433 1.4348 1.4167 1.4775 1.3975 1.4733 1.3975 1.4498 1.4381 1.4397 1.4372 1.0947 1.439 1.0946 1.4064 1.0966 1.4048 1.0964 1.0958 1.096 1.4374 1.0961 -DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 7 8 16 16 25 5 5 6 4 4 7 4 4 8 1 1 5 2 2 6 4 4 12 5 5 14 6 6 15 9 9 14 9 9 15 10 10 12 11 11 13 1 1 3 2 2 16 1 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 17 17 17 16 17 25 26 26 6 9 9 7 10 10 8 11 11 5 8 8 6 7 7 12 13 13 14 18 18 15 19 19 14 20 20 15 21 21 12 22 22 13 23 23 3 17 17 16 24 24 114.9954 115.75 118.0639 121.8767 120.0593 111.9157 123.9372 124.1471 105.7534 118.9255 135.3211 105.7313 118.5174 135.7513 128.8298 123.0045 108.1656 129.9303 121.6357 108.4339 116.2061 116.3453 127.4486 118.3233 121.4147 120.262 118.4981 121.3635 120.1384 120.2333 119.8082 119.9585 119.8992 119.9403 120.1605 122.3747 118.4891 119.1362 122.5929 118.3034 119.1038 116.1149 121.9034 121.9817 122.7108 116.7909 120.4983 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-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 16 16 7 7 17 17 8 8 25 25 26 26 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 1 1 5 5 4 4 13 13 4 4 12 12 5 5 18 18 6 6 19 19 9 9 20 20 9 9 21 21 1 1 3 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 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 7 7 16 16 8 8 17 17 16 16 16 16 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 17 17 17 5 8 3 17 6 7 16 24 1 17 1 17 7 10 7 10 8 11 8 11 12 13 12 13 1 8 1 8 14 18 14 18 2 7 2 7 15 19 15 19 2 6 2 6 14 20 14 20 15 21 15 21 12 22 12 22 13 23 13 23 10 22 10 22 11 23 11 23 2 24 2 180.041 0.0018 179.9759 -0.0371 179.9884 -0.0342 -0.0011 179.9423 0.2103 180.2233 180.1118 0.1249 -0.0153 179.9715 -179.9865 0.0003 0.0065 -179.9892 179.9777 -0.0181 -0.0078 179.9867 -179.9755 0.019 179.9834 0.018 -0.0001 180.0345 0.0092 -179.9994 179.9911 -0.0176 179.9849 0.0052 -0.0205 179.9998 0.0074 179.9951 -179.9867 0.001 0.0359 -179.9824 -179.9962 -0.0145 0.0057 -179.9976 -179.9882 0.0085 -0.01 179.9946 179.9839 -0.0116 -0.0115 -180.0097 179.9971 -0.0011 0.0007 -180.0035 -179.9872 0.0086 0.0037 180.002 180.007 0.0053 0.0007 180.0049 -180.0039 0.0004 0.0392 -179.9021 -179.9746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.16989999999993 AuxInfo=1/0/N:15,14,13,12,11,10,17,9,6,5,16,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6s7;s4;s5;s6;s9;s9;s10s12;s11s13;s1s3;s2s16;s10;s11;s12;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.878686 0.000000 2.390248 3.674511 0.000000 3.585765 3.585758 5.831961 0.000000 2.507807 3.587124 4.883397 1.391406 0.000000 3.587072 2.507768 5.479960 1.391388 2.285165 0.000000 1.333447 2.410546 3.558985 2.284247 1.449289 2.302490 0.000000 2.410634 1.333276 4.056665 2.284388 2.302725 1.449292 1.401018 0.000000 4.892422 4.892347 7.192935 1.391665 2.466376 2.466281 3.634035 3.634118 0.000000 3.232930 4.917674 5.576561 2.392841 1.380327 3.578518 2.600842 3.667155 2.863440 0.000000 4.917645 3.232783 6.633487 2.392952 3.578625 1.380396 3.666966 2.600754 2.863430 4.770236 0.000000 5.289482 5.940617 7.675901 2.371375 2.799490 3.693506 4.215443 4.618426 1.409478 2.462184 4.263905 0.000000 5.940682 5.289375 8.111257 2.371460 3.693636 2.799452 4.618319 4.215475 1.409505 4.263940 2.462170 2.540486 0.000000 4.607434 5.940416 6.971297 2.726679 2.390809 4.108198 3.808562 4.620490 2.448773 1.406633 5.027776 1.413295 3.795570 0.000000 5.940341 4.607235 7.862055 2.726699 4.108228 2.390749 4.620244 3.808446 2.448697 5.027699 1.406586 3.795474 1.413234 4.884369 0.000000 1.354940 2.419391 1.415351 4.472989 3.651399 4.064675 2.244018 2.643987 5.851656 4.549936 5.230523 6.446244 6.715597 5.894981 6.447145 0.000000 2.419465 1.354941 2.404054 4.473038 4.064793 3.651387 2.644064 2.243956 5.851676 5.230678 4.549819 6.715651 6.446213 6.447342 5.894822 1.395695 0.000000 3.120736 5.360022 5.267668 3.388981 2.155989 4.441123 2.949618 4.235958 3.948082 1.084752 5.713713 3.441605 5.348333 2.166932 6.076007 4.474026 5.405994 0.000000 5.360035 3.120669 6.752561 3.389092 4.441250 2.156117 4.235820 2.949546 3.948036 5.713729 1.084717 5.348264 3.441514 6.076076 2.166830 5.405888 4.473955 6.597149 0.000000 6.370846 6.957531 8.759012 3.371776 3.886126 4.616229 5.301296 5.648958 2.171683 3.435857 4.976404 1.087132 2.843199 2.164323 4.237178 7.533348 7.780955 4.323690 6.051146 0.000000 6.957502 6.370635 9.168881 3.371739 4.616252 3.885986 5.648758 5.301225 2.171612 4.976355 3.435757 2.843147 1.087028 4.237195 2.164232 7.780804 7.533213 6.051147 4.323508 2.716760 0.000000 5.365254 6.959103 7.660107 3.814279 3.375801 5.195128 4.733109 5.653619 3.426340 2.157930 6.099867 2.162280 4.691656 1.087633 5.874795 6.698024 7.374813 2.485620 7.155165 2.474695 4.966171 0.000000 6.959064 5.365071 8.782810 3.814351 5.195210 3.375802 5.653414 4.733008 3.426306 6.099840 2.157900 4.691597 2.162224 5.874835 1.087684 7.374637 6.697868 7.155149 2.485489 4.966164 2.474617 6.823901 0.000000 3.401857 2.062009 2.645480 5.488687 5.146684 4.547145 3.729205 3.216149 6.850061 6.313406 5.265603 7.769425 7.341846 7.531399 6.655693 2.174143 1.085142 6.457102 4.991620 8.826352 8.425742 8.459405 7.362425 0.000000 2.553251 4.487372 1.012445 6.137697 5.020783 6.001465 3.866242 4.644860 7.441264 5.471009 7.245389 7.744056 8.484535 6.876877 8.390118 2.081193 3.306596 4.974281 7.479968 8.807545 9.509035 7.442926 9.363463 3.651193 0.000000 3.256538 3.957047 1.012587 6.537376 5.692258 6.034270 4.314481 4.590580 7.916252 6.464153 7.082134 8.486616 8.745349 7.846383 8.374740 2.096092 2.616013 6.194950 7.067973 9.571982 9.817768 8.564198 9.236893 2.461462 1.738344 0.000000 1.0084455 0.3840522 0.2781824 -9.93080 -9.92829 -9.91548 -9.91515 -9.91285 -9.91222 -9.91151 -9.91044 -9.90788 -9.90785 -9.90497 -9.89537 -0.92343 -0.85677 -0.83484 -0.81741 -0.76036 -0.75853 -0.68906 -0.67178 -0.66464 -0.61879 -0.59948 -0.56742 -0.55915 -0.53288 -0.49528 -0.48520 -0.46724 -0.46467 -0.45171 -0.43113 -0.42048 -0.40794 -0.40009 -0.39566 -0.38019 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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 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 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 1.15965 0.83037 0.88146 0.74123 0.93681 1.15567 0.86723 -0.16110 0.22402 0.27607 1.15976 0.83025 0.89118 0.75408 0.94553 1.17606 0.80553 -0.14958 0.22784 0.26230 1.15911 0.83129 0.82022 0.76592 0.95527 0.99044 1.18994 0.19015 0.19652 0.53207 1.17416 0.81352 0.75000 0.44613 0.95083 0.94164 0.80087 -0.02203 0.21027 0.22914 1.17423 0.81366 0.75745 0.38140 0.91977 0.95263 0.79125 -0.36931 -0.18763 0.20151 1.17424 0.81366 0.75830 0.37169 0.92388 0.95111 0.78581 -0.29705 -0.26329 0.19790 1.17427 0.81373 0.76734 0.35100 0.90932 0.93300 0.78540 -0.08054 0.47465 0.21794 1.17420 0.81378 0.76137 0.34291 0.91626 0.91064 0.82320 -0.04672 0.44492 0.22951 1.17425 0.81379 0.76052 0.35899 0.94222 0.93783 0.78042 -0.33503 -0.19111 0.19206 1.17434 0.81396 0.75576 0.55448 0.93785 0.95782 0.73759 0.21544 0.13073 0.21974 1.17434 0.81397 0.75488 0.55564 0.93061 0.96375 0.74161 0.18127 0.16850 0.22187 1.17438 0.81399 0.75476 0.55659 0.94772 0.92040 0.74533 0.20703 0.07166 0.24430 1.17437 0.81400 0.75324 0.55357 0.94601 0.91785 0.75394 0.19557 0.08520 0.24831 1.17439 0.81412 0.75564 0.50628 0.91731 0.94152 0.75637 -0.03940 0.14566 0.24972 1.17440 0.81412 0.75616 0.50675 0.92425 0.93577 0.75344 -0.00102 0.10617 0.24926 1.17437 0.81416 0.77639 0.27417 0.84501 0.92228 0.79795 -0.11840 0.16306 0.19551 1.17427 0.81417 0.76337 0.46691 0.90958 0.91597 0.81362 0.19989 0.18214 0.23491 0.51841 0.20076 0.51821 0.19961 0.51918 0.23617 0.51927 0.23729 0.51911 0.24957 0.51921 0.24975 0.51983 0.23110 0.49386 0.19176 0.49794 0.19518 -0.4889 1.1512 -0.7856 1.4770 -67.6018 -90.9942 -102.0337 -2.5570 4.5342 -0.1585 19.2748 -4.1177 -15.1571 -2.5570 4.5342 -0.1585 -79.3622 16.0208 0.4754 21.9335 10.3263 -24.9999 -3.1881 -1.4386 0.3779 1.0498 -2604.0851 -1321.0408 -110.4791 -47.2328 135.3286 -38.1946 0.3201 -1.9914 0.1183 -730.4959 -666.2581 -288.3541 -6.3031 -1.2893 3.8721 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:15,14,13,12,11,10,17,9,6,5,16,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6s7;s4;s5;s6;s9;s9;s10s12;s11s13;s1s3;s2s16;s10;s11;s12;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901858 0.000000 2.343607 3.714792 0.000000 3.647635 3.655673 5.869217 0.000000 2.555313 3.667915 4.891599 1.432953 0.000000 3.669329 2.568386 5.552113 1.434839 2.376327 0.000000 1.355037 2.454408 3.557075 2.320748 1.477470 2.371365 0.000000 2.465435 1.360954 4.109817 2.318521 2.370778 1.473265 1.449833 0.000000 4.977648 4.989628 7.249826 1.416735 2.515403 2.519521 3.692840 3.691265 0.000000 3.321598 5.020154 5.605762 2.437933 1.397501 3.676614 2.659373 3.757065 2.900217 0.000000 5.025691 3.348560 6.754396 2.434432 3.673309 1.397508 3.758516 2.659547 2.897817 4.861432 0.000000 5.394952 6.061402 7.737645 2.423820 2.853620 3.781956 4.292522 4.706913 1.438147 2.491600 4.329109 0.000000 6.058844 5.419314 8.214706 2.426952 3.781536 2.862878 4.713148 4.296576 1.439674 4.333417 2.494417 2.580468 0.000000 4.721054 6.057351 7.029591 2.772484 2.434023 4.200699 3.886528 4.715221 2.466368 1.437218 5.098189 1.406373 3.832870 0.000000 6.057746 4.748029 7.987743 2.769138 4.195977 2.437797 4.717156 3.887458 2.462202 5.097547 1.439018 3.828081 1.404805 4.920376 0.000000 1.380122 2.455354 1.381680 4.569762 3.738269 4.173574 2.306791 2.728158 5.972447 4.667965 5.375630 6.585841 6.870948 6.037520 6.607610 0.000000 2.463222 1.360104 2.465509 4.562160 4.162622 3.733674 2.712324 2.304438 5.965949 5.358557 4.674024 6.855753 6.589378 6.591899 6.042963 1.437351 0.000000 3.226099 5.474666 5.303450 3.445403 2.178542 4.554418 3.020452 4.344520 3.994593 1.094665 5.823270 3.474047 5.428024 2.202182 6.161154 4.603767 5.550387 0.000000 5.488846 3.260444 6.915345 3.442976 4.553541 2.177943 4.348455 3.023968 3.992028 5.824631 1.094580 5.423654 3.474831 6.162325 2.202404 5.573837 4.618597 6.730570 0.000000 6.487443 7.082990 8.830790 3.427331 3.949957 4.701222 5.387101 5.740115 2.199734 3.478564 5.030491 1.096632 2.865075 2.172746 4.251307 7.682250 7.926966 4.368384 6.111819 0.000000 7.078051 6.511996 9.273565 3.430449 4.700218 3.958942 5.745800 5.390795 2.202313 5.034538 3.481985 2.867739 1.096351 4.256587 2.173266 7.940991 7.685401 6.116350 4.369490 2.718111 0.000000 5.483571 7.081346 7.717307 3.868322 3.419163 5.295793 4.814602 5.756014 3.454845 2.183791 6.177675 2.163213 4.734358 1.095839 5.915465 6.843558 7.525431 2.511648 7.248414 2.487562 4.987550 0.000000 7.082829 5.511348 8.922629 3.865151 5.291173 3.420982 5.757264 4.814379 3.452103 6.177688 2.183497 4.731883 2.161605 5.916935 1.096022 7.541449 6.850086 7.247858 2.508331 4.984988 2.488753 6.869467 0.000000 3.448602 2.096510 2.734935 5.595070 5.257069 4.646136 3.808274 3.292262 6.982624 6.450933 5.414573 7.924933 7.506632 7.687509 6.831571 2.206057 1.096134 6.608497 5.165801 8.987873 8.601320 8.620455 7.545271 0.000000 2.491486 4.517938 1.017862 6.139099 4.986156 6.048764 3.835732 4.679267 7.457180 5.454022 7.336109 7.759769 8.547822 6.890755 8.477366 2.065997 3.370050 4.962717 7.615455 8.833912 9.569471 7.455092 9.465127 3.744268 0.000000 3.285378 4.056476 1.015369 6.672009 5.797138 6.193574 4.400140 4.722012 8.075156 6.586486 7.294499 8.650730 8.951765 8.001001 8.601504 2.102797 2.702855 6.315272 7.316690 9.746896 10.029093 8.714811 9.477842 2.546966 1.761356 0.000000 0.9746369 0.3703898 0.2683929 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6636 LenP2D= 22783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.42D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -702.032620196376 -702.095079039913 -0.062458843537 -702.195378972390 -0.100299932477 -702.206729180216 -0.011350207826 -702.215512872314 -0.008783692098 -702.216965946629 -0.001453074315 -702.217016098109 -0.000050151480 -702.217029182685 -0.000013084576 -702.217031053709 -0.000001871024 -702.217040574487 -0.000009520779 -702.217040703910 -0.000000129423 -702.217040736090 -0.000000032180 -702.217040805959 -0.000000069869 -702.217040824882 -0.000000018923 -702.217040825565 -0.000000000683 -702.217040825563 0.000000000002 -702.217040825576 -0.000000000013 -702.217040826 17 6.999702783035e+02 -3.792309682298e+03 1.310829282460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327819. IVT= 128018 IEndB= 128018 NGot= 2818572288 MDV= 2660620010 LenX= 2660620010 LenY= 2660584225 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92340819e-01 4.52918098e-01 -3.09086307e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 -0.012246283 0.018166521 0.001266359 -0.014211662 -0.013355296 -0.000648495 0.021124745 -0.001236807 -0.000938567 0.004690533 0.000280090 -0.000067357 -0.010276099 0.024622360 0.000131510 -0.006473177 -0.026198908 0.000209015 0.004492968 0.021585025 0.001802045 0.017515508 -0.020142459 -0.000622065 0.003317741 0.000471296 -0.000066082 -0.010964155 0.009609304 -0.000022137 -0.009065230 -0.011229197 -0.000037077 0.004043416 0.022231048 -0.000006171 0.009800127 -0.022053988 -0.000010389 0.021677007 -0.004207696 0.000005069 0.021187198 0.009884823 -0.000019879 -0.042585570 0.019290638 -0.002311043 0.000488155 -0.031396716 -0.000349322 -0.004771494 0.004966010 0.000006604 -0.003743861 -0.005713557 0.000021458 0.006454622 0.001187817 -0.000006180 0.006572146 0.000198975 0.000025344 0.002492390 0.004724036 0.000005454 0.003487511 -0.004079140 0.000007024 -0.007911673 -0.001277054 0.000705679 -0.000483244 0.006243876 -0.000552040 -0.004611620 -0.002571004 0.001471243 0.042585570 0.011370193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -702.234318718554 -702.234391084806 -0.000072366252 -702.234388599349 0.000002485457 -702.234392254923 -0.000003655574 -702.234392482503 -0.000000227579 -702.234392549839 -0.000000067337 -702.234392551000 -0.000000001161 -702.234392551152 -0.000000000152 -702.234392551178 -0.000000000025 -702.234392551196 -0.000000000018 -702.234392551 10 6.988204209315e+02 -3.754996342367e+03 1.292941104747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327819. IVT= 128018 IEndB= 128018 NGot= 2818572288 MDV= 2660620010 LenX= 2660620010 LenY= 2660584225 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.022259 -14.009356 -14.006092 -9.987881 -9.948067 -9.935918 -9.935288 -9.921038 -9.918432 -9.918018 -9.916723 -9.915778 -9.914657 -9.914079 -9.913701 -9.913231 -9.904562 -0.907681 -0.853508 -0.820920 -0.807970 -0.750493 -0.746086 -0.679718 -0.665526 -0.661061 -0.609889 -0.596245 -0.562882 -0.553904 -0.527936 -0.492762 -0.487355 -0.465376 -0.459905 -0.448766 -0.427332 -0.418186 -0.395626 -0.395478 -0.391738 -0.378242 -0.362797 -0.357404 -0.356401 -0.335088 -0.315444 -0.303033 -0.302532 -0.296551 -0.284949 -0.247863 -0.247644 -0.227862 -0.207708 -0.194829 -0.183028 -0.100442 -0.076020 -0.042845 -0.014877 0.009537 0.038877 0.054599 0.099877 0.104744 0.107644 0.117046 0.117437 0.126963 0.130790 0.139486 0.145631 0.148265 0.159560 0.177192 0.192849 0.201415 0.207002 0.212193 0.226395 0.228298 0.235242 0.251669 0.257453 0.257500 0.259992 0.275142 0.291448 0.296133 0.309223 0.310727 0.312142 0.319257 0.333377 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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 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 1.15971 0.83035 0.88164 0.75573 0.92251 1.14179 0.87065 -0.12651 0.24367 0.29037 1.15978 0.83027 0.88990 0.75964 0.93360 1.17372 0.80548 -0.14619 0.25116 0.27046 1.15905 0.83136 0.81674 0.74803 0.95972 0.98642 1.20933 0.16550 0.20849 0.54578 1.17426 0.81361 0.74461 0.52933 0.93205 0.91808 0.78814 -0.03997 0.19119 0.23786 1.17431 0.81373 0.75413 0.43193 0.90225 0.93673 0.78335 -0.31547 -0.18292 0.20927 1.17432 0.81374 0.75544 0.41943 0.90787 0.93387 0.77809 -0.25905 -0.24678 0.20495 1.17437 0.81381 0.76457 0.40985 0.89249 0.91321 0.76985 -0.07928 0.41747 0.22328 1.17429 0.81389 0.75612 0.40058 0.89529 0.88647 0.81947 -0.05939 0.37169 0.23774 1.17433 0.81383 0.75686 0.42114 0.92591 0.92207 0.77107 -0.33718 -0.18986 0.20046 1.17440 0.81401 0.75433 0.57534 0.92300 0.94606 0.73467 0.19695 0.12419 0.22709 1.17439 0.81403 0.75314 0.57649 0.91349 0.95255 0.74031 0.15957 0.16419 0.23034 1.17441 0.81401 0.75465 0.56222 0.94257 0.91213 0.74460 0.19587 0.07558 0.24717 1.17439 0.81403 0.75302 0.55942 0.93855 0.91133 0.75409 0.18460 0.08828 0.25151 1.17442 0.81415 0.75530 0.51362 0.90637 0.93858 0.75542 -0.03301 0.13793 0.25217 1.17442 0.81415 0.75585 0.51348 0.91194 0.93425 0.75207 0.00633 0.09685 0.25149 1.17442 0.81421 0.77732 0.27828 0.84231 0.91346 0.78583 -0.09526 0.13684 0.19228 1.17431 0.81425 0.76015 0.47604 0.90099 0.89455 0.81832 0.17523 0.17752 0.24672 0.51381 0.21343 0.51369 0.21321 0.51472 0.24640 0.51476 0.24692 0.51547 0.26008 0.51556 0.26102 0.51512 0.25381 0.48723 0.18666 0.49356 0.18907 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 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 0.030097 0.072173 -0.630425 -0.289158 0.492674 0.518130 -0.299638 -0.296143 0.541367 -0.470047 -0.478490 -0.423216 -0.429219 -0.214957 -0.210845 0.180299 -0.438079 0.272761 0.273093 0.238879 0.238322 0.224451 0.223416 0.231070 0.326118 0.317368 0.00000 -4.50854373e-01 5.37653150e-01 -5.50442105e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1460 1.3666 -0.0140 1.7835 -62.1172 -91.0155 -103.4353 -3.3516 0.4706 -0.0819 23.4055 -5.4929 -17.9126 -3.3516 0.4706 -0.0819 -112.1817 20.0995 5.1523 23.0265 14.3094 -0.1238 -1.4329 -0.7784 1.7383 0.2342 -2479.7153 -1363.0594 -113.0932 -61.8152 -2.1378 -45.8474 -0.4055 -21.1519 0.9720 -755.0479 -701.4097 -299.5746 -1.1395 -5.0554 4.3362 0 -702.2343926 8.419E-9 2.524E-4 17.4014177,-4.0838081,-13.3176096,-2.4918614,0.3498626,-0.0608637 C01 [X(C14H9N3)] -0.4508544 0.5376531 -0.0055044 @ -0.000475122 -0.000249850 0.000001360 0.000486569 -0.000353637 0.000015668 -0.000456015 0.000229763 -0.000044259 -0.000504723 -0.000096213 0.000016918 0.000234173 -0.000429780 -0.000024109 0.000350199 0.000511155 -0.000016941 0.000279942 -0.000076275 0.000057521 -0.000194609 0.000166445 -0.000021072 0.000490811 0.000013501 0.000004699 0.000104712 0.000158981 -0.000024226 0.000124648 -0.000137044 0.000010894 0.000064243 -0.000373135 -0.000002238 -0.000062485 0.000428337 0.000005019 -0.000363122 0.000214329 0.000005983 -0.000314398 -0.000325335 -0.000003313 0.000915835 -0.000029528 -0.000012789 -0.000886124 0.000528605 -0.000039257 -0.000015957 -0.000032757 0.000003635 -0.000028833 0.000033829 -0.000003160 -0.000022891 0.000092003 -0.000002246 0.000005908 -0.000098041 -0.000001274 0.000088700 -0.000054234 0.000003766 0.000086210 0.000084023 -0.000000932 0.000065531 -0.000036235 0.000038639 -0.000016867 -0.000024958 0.000054357 0.000043665 -0.000143950 -0.000022641 210.16989999999993 AuxInfo=1/0/N:15,14,13,12,11,10,17,9,6,5,16,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6s7;s4;s5;s6;s9;s9;s10s12;s11s13;s1s3;s2s16;s10;s11;s12;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000153585 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H9N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.16989999999993 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,17,9,6,5,16,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6s7;s4;s5;s6;s9;s9;s10s12;s11s13;s1s3;s2s16;s10;s11;s12;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12149.inp" -scrdir="/scratch/" chk=000153585-Freq.chk nprocshared=12 mem=21GB #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 000153585 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 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 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 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 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| 0.000904 0.000252 0.007464 0.001880 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.543486e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1061.0004111506 188 444 188 57 57 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 26 26 26 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 0 210.16989999999993 AuxInfo=1/0/N:15,14,13,12,11,10,17,9,6,5,16,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6s7;s4;s5;s6;s9;s9;s10s12;s11s13;s1s3;s2s16;s10;s11;s12;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.901858 0.000000 2.343608 3.714793 0.000000 3.647635 3.655673 5.869218 0.000000 2.555312 3.667915 4.891599 1.432953 0.000000 3.669329 2.568386 5.552114 1.434839 2.376327 0.000000 1.355037 2.454408 3.557076 2.320748 1.477470 2.371365 0.000000 2.465435 1.360954 4.109818 2.318521 2.370777 1.473265 1.449832 0.000000 4.977647 4.989628 7.249826 1.416735 2.515403 2.519521 3.692840 3.691265 0.000000 3.321597 5.020154 5.605762 2.437933 1.397501 3.676615 2.659373 3.757065 2.900217 0.000000 5.025691 3.348560 6.754396 2.434432 3.673309 1.397508 3.758515 2.659547 2.897818 4.861432 0.000000 5.394952 6.061402 7.737645 2.423820 2.853621 3.781956 4.292522 4.706913 1.438146 2.491600 4.329109 0.000000 6.058844 5.419313 8.214706 2.426952 3.781535 2.862877 4.713147 4.296575 1.439674 4.333417 2.494417 2.580468 0.000000 4.721053 6.057350 7.029590 2.772484 2.434023 4.200699 3.886527 4.715220 2.466367 1.437218 5.098188 1.406374 3.832870 0.000000 6.057746 4.748029 7.987744 2.769138 4.195977 2.437796 4.717156 3.887458 2.462202 5.097547 1.439018 3.828080 1.404805 4.920376 0.000000 1.380123 2.455354 1.381681 4.569762 3.738269 4.173574 2.306791 2.728158 5.972447 4.667965 5.375630 6.585841 6.870947 6.037520 6.607610 0.000000 2.463223 1.360105 2.465510 4.562161 4.162622 3.733674 2.712324 2.304438 5.965949 5.358558 4.674025 6.855754 6.589378 6.591899 6.042963 1.437350 0.000000 3.226099 5.474666 5.303450 3.445403 2.178542 4.554418 3.020453 4.344520 3.994594 1.094665 5.823270 3.474048 5.428025 2.202182 6.161154 4.603767 5.550388 0.000000 5.488846 3.260443 6.915345 3.442976 4.553540 2.177943 4.348454 3.023967 3.992028 5.824631 1.094581 5.423653 3.474831 6.162324 2.202404 5.573836 4.618597 6.730570 0.000000 6.487442 7.082990 8.830790 3.427331 3.949957 4.701222 5.387101 5.740114 2.199734 3.478563 5.030491 1.096631 2.865075 2.172746 4.251307 7.682250 7.926966 4.368384 6.111819 0.000000 7.078051 6.511996 9.273565 3.430449 4.700218 3.958941 5.745799 5.390795 2.202313 5.034538 3.481985 2.867739 1.096351 4.256587 2.173266 7.940990 7.685401 6.116350 4.369490 2.718111 0.000000 5.483570 7.081346 7.717307 3.868322 3.419163 5.295792 4.814601 5.756013 3.454844 2.183791 6.177674 2.163213 4.734357 1.095839 5.915465 6.843558 7.525431 2.511648 7.248414 2.487562 4.987549 0.000000 7.082829 5.511348 8.922630 3.865151 5.291173 3.420982 5.757264 4.814380 3.452104 6.177688 2.183497 4.731883 2.161605 5.916935 1.096022 7.541449 6.850086 7.247858 2.508332 4.984988 2.488753 6.869467 0.000000 3.448602 2.096510 2.734935 5.595070 5.257068 4.646136 3.808274 3.292262 6.982623 6.450933 5.414573 7.924933 7.506631 7.687509 6.831571 2.206057 1.096133 6.608497 5.165800 8.987873 8.601319 8.620455 7.545271 0.000000 2.491485 4.517938 1.017861 6.139098 4.986155 6.048764 3.835732 4.679267 7.457179 5.454022 7.336109 7.759769 8.547821 6.890755 8.477366 2.065997 3.370049 4.962717 7.615454 8.833911 9.569471 7.455092 9.465127 3.744268 0.000000 3.285379 4.056477 1.015369 6.672010 5.797138 6.193575 4.400141 4.722013 8.075157 6.586487 7.294499 8.650731 8.951765 8.001001 8.601505 2.102797 2.702855 6.315272 7.316691 9.746896 10.029093 8.714812 9.477843 2.546967 1.761356 0.000000 C14H9N3 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 0 210.16989999999993 AuxInfo=1/0/N:15,14,13,12,11,10,17,9,6,5,16,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:26N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s4;s1s5;s2s6s7;s4;s5;s6;s9;s9;s10s12;s11s13;s1s3;s2s16;s10;s11;s12;s13;s14;s15;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9746369 0.3703898 0.2683929 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= 7260 NPrTT= 38059 LenC2= 6636 LenP2D= 22783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.42D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -702.065612534319 -702.120101785270 -0.054489250952 -702.210720253326 -0.090618468055 -702.218649025715 -0.007928772390 -702.232211707596 -0.013562681881 -702.234191002206 -0.001979294610 -702.234320359863 -0.000129357657 -702.234341346139 -0.000020986276 -702.234345365887 -0.000004019748 -702.234397631346 -0.000052265459 -702.234397181348 0.000000449998 -702.234397847043 -0.000000665695 -702.234397895904 -0.000000048861 -702.234397915304 -0.000000019400 -702.234397916508 -0.000000001204 -702.234397916585 -0.000000000077 -702.234397916570 0.000000000014 -702.234397916576 -0.000000000006 -702.234397917 18 6.988203755718e+02 -3.754996201373e+03 1.292941016734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161328127. IVT= 128326 IEndB= 128326 NGot= 2818572288 MDV= 2660619702 LenX= 2660619702 LenY= 2660583917 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207661. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.22D-15 1.23D-09 XBig12= 1.19D+03 2.09D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.22D-15 1.23D-09 XBig12= 1.88D+02 2.82D+00. 78 vectors produced by pass 2 Test12= 9.22D-15 1.23D-09 XBig12= 1.52D+00 1.54D-01. 78 vectors produced by pass 3 Test12= 9.22D-15 1.23D-09 XBig12= 9.49D-04 2.70D-03. 69 vectors produced by pass 4 Test12= 9.22D-15 1.23D-09 XBig12= 3.01D-07 5.62D-05. 17 vectors produced by pass 5 Test12= 9.22D-15 1.23D-09 XBig12= 1.73D-11 5.34D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.23D-09 XBig12= 6.00D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.512 -4.448 204.728 -0.008 -0.006 64.030 668.608 -24.537 506.238 -0.029 -0.014 97.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1272.300S Fri Sep 1 09:40:39 2017 -14.02226 -14.00936 -14.00609 -9.98788 -9.94807 -9.93592 -9.93529 -9.92104 -9.91843 -9.91802 -9.91672 -9.91578 -9.91466 -9.91408 -9.91370 -9.91323 -9.90456 -0.90768 -0.85351 -0.82092 -0.80797 -0.75049 -0.74609 -0.67972 -0.66553 -0.66106 -0.60989 -0.59625 -0.56288 -0.55390 -0.52794 -0.49276 -0.48736 -0.46538 -0.45991 -0.44877 -0.42733 -0.41819 -0.39563 -0.39548 -0.39174 -0.37824 -0.36280 -0.35741 -0.35640 -0.33509 -0.31544 -0.30303 -0.30253 -0.29655 -0.28495 -0.24786 -0.24764 -0.22786 -0.20771 -0.19483 -0.18303 -0.10044 -0.07602 -0.04285 -0.01488 0.00954 0.03888 0.05460 0.09987 0.10474 0.10764 0.11705 0.11744 0.12696 0.13079 0.13949 0.14563 0.14826 0.15956 0.17719 0.19285 0.20141 0.20700 0.21219 0.22639 0.22830 0.23523 0.25167 0.25745 0.25749 0.25999 0.27513 0.29144 0.29613 0.30922 0.31073 0.31214 0.31925 0.33338 0.33660 0.33957 0.34061 0.35073 0.35835 0.36578 0.36768 0.37130 0.38068 0.38769 0.39015 0.39482 0.39889 0.40674 0.40726 0.42291 0.42567 0.42988 0.43885 0.45969 0.46340 0.46895 0.47370 0.48871 0.51067 0.51881 0.53863 0.54347 0.57259 0.57360 0.58156 0.60056 0.60996 0.61906 0.62146 0.62720 0.63306 0.64870 0.65565 0.70008 0.71830 0.72587 0.73453 0.75017 0.76156 0.78313 0.80426 0.83104 0.85912 0.88668 0.90087 0.92370 0.93697 0.94521 0.95363 0.98379 1.00030 1.01292 1.02072 1.07178 1.11652 1.12749 1.12969 1.15262 1.17224 1.17832 1.22178 1.23444 1.23969 1.25005 1.26632 1.38397 1.42524 1.44595 1.48115 1.55106 22.24855 22.40687 22.48488 22.52954 22.59329 22.59970 22.61356 22.61852 22.65175 22.70622 22.72204 22.73530 22.78494 22.82292 31.47037 31.54040 31.56929 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 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 0.030093 0.072162 -0.630428 -0.289195 0.492735 0.518055 -0.299641 -0.296094 0.541394 -0.470047 -0.478485 -0.423211 -0.429225 -0.214964 -0.210845 0.180298 -0.438085 0.272765 0.273097 0.238878 0.238321 0.224452 0.223414 0.231071 0.326119 0.317367 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N C C C C C C C C C C C C C C 0.030093 0.072162 0.013059 -0.289195 0.492735 0.518055 -0.299641 -0.296094 0.541394 -0.197282 -0.205387 -0.184333 -0.190904 0.009487 0.012569 0.180298 -0.207014 0.00000 -4.58742152e-01 5.30972139e-01 -1.63624679e-04 2.98511809e+02 -4.44793797e+00 2.04728374e+02 -8.33942511e-03 -6.45273740e-03 6.40303236e+01 -10.1612 -5.2721 -0.0003 0.0005 0.0008 5.2894 77.2410 111.6485 174.9914 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.2405 111.6481 174.9908 175.0944 204.6884 266.8920 323.0630 341.5257 352.6550 383.9854 454.8308 461.6821 462.5301 466.2093 483.3248 504.5095 547.6120 568.4881 619.3136 621.7297 644.0122 652.4936 692.1230 710.4305 765.5717 794.3125 794.5580 842.7726 856.1485 859.5770 881.9420 932.3070 932.7289 940.3612 979.4153 986.6692 992.5703 1003.4699 1028.9147 1039.7843 1098.6843 1142.7953 1172.5920 1196.6074 1218.3739 1233.4628 1271.4397 1306.2840 1335.1273 1346.3048 1373.5121 1400.0013 1421.6956 1445.4202 1467.0041 1479.7810 1486.8865 1525.2342 1545.8677 1612.5451 1616.8337 1620.4456 1632.6972 3124.4507 3125.8044 3126.8538 3145.3183 3146.1629 3162.5643 3163.4234 3551.1625 3705.8031 5.1450 5.0216 3.9494 4.7828 4.8828 4.3069 5.4023 4.1442 3.6089 1.2209 4.4887 5.2523 3.2895 1.9975 6.3419 1.9612 7.0575 6.4845 3.3800 7.2624 3.6164 9.5049 3.0567 6.8068 1.3942 1.5748 5.2054 4.0088 6.8395 1.6301 3.6027 1.5072 5.3061 1.4817 3.1743 1.3945 1.3926 3.4740 2.2217 1.9117 2.5973 2.1864 1.2082 1.4165 2.3982 1.7505 4.4255 2.0074 4.0139 2.2588 3.6229 3.5858 2.0584 4.6795 5.5105 4.9148 4.4007 5.2033 6.4656 2.9396 1.8732 7.7834 7.0996 1.0915 1.0868 1.0864 1.0928 1.0928 1.0977 1.0975 1.0448 1.1045 0.0181 0.0369 0.0713 0.0864 0.1205 0.1808 0.3322 0.2848 0.2644 0.1061 0.5471 0.6596 0.4146 0.2558 0.8729 0.2941 1.2470 1.2347 0.7638 1.6540 0.8837 2.3842 0.8627 2.0241 0.4815 0.5854 1.9362 1.6776 2.9538 0.7097 1.6511 0.7719 2.7198 0.7719 1.7940 0.7998 0.8084 2.0611 1.3858 1.2177 1.8472 1.6824 0.9788 1.1950 2.0975 1.5692 4.2150 2.0182 4.2156 2.4122 4.0269 4.1409 2.4513 5.7602 6.9872 6.3409 5.7323 7.1318 9.1033 4.5036 2.8851 12.0417 11.1505 6.2781 6.2564 6.2581 6.3699 6.3729 6.4688 6.4709 7.7633 8.9365 6.4045 0.9211 4.4832 3.2532 1.0918 0.6001 0.5536 7.9350 4.4916 188.3942 0.6906 0.6396 3.5555 29.9772 3.8729 102.7578 7.2204 0.0933 0.0589 1.3161 3.7638 0.4728 0.9736 1.3550 0.0160 94.6386 0.1202 0.6970 0.2001 47.6989 21.9535 0.1725 0.1120 0.1660 19.6745 0.1164 3.4654 1.4506 6.6382 12.8895 21.4770 13.7290 0.4300 32.8627 7.8852 8.2605 37.5840 3.1866 91.4903 13.6687 18.9962 1.3747 0.3503 149.0483 15.7543 0.2438 16.2458 0.1025 323.5880 153.3761 193.7288 8.4461 6.3257 34.6772 2.5076 1.7491 10.5376 30.2833 36.6574 12.5246 142.9302 38.6340 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 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 0.35 0.00 0.00 -0.09 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.17 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.20 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 -0.08 0.00 0.00 0.44 0.00 0.00 0.45 0.00 0.00 -0.18 0.00 0.00 0.23 0.00 0.00 -0.05 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