Gaussian 09 GINC-KIMIK2077 CBGUSER 000278847 EM64L-G09RevD.01 21-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 212.1658999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,10,9,12,11,6,5,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:29N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;;s5s9;s3;s4s11;s6;s9s13;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26292.inp" -scrdir="/scratch/" chk=000278847.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 000278847 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 14 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 1 14.0030740 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 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 6 7 9 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 5 7 6 8 7 11 8 12 6 10 13 8 10 14 17 18 12 15 16 14 19 20 21 22 23 24 25 26 27 28 29 1.3635 1.3562 1.36 1.3567 1.4114 1.3161 1.4109 1.3157 1.4494 1.4408 1.4472 1.4621 1.3675 1.4488 1.4918 1.0922 1.4895 1.4906 1.4909 1.3595 1.0931 1.0909 1.1057 1.0997 1.0997 1.0996 1.0996 1.1056 1.0992 1.1004 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 6 7 8 1 1 6 2 2 5 1 1 3 2 2 4 10 10 14 5 5 9 3 3 12 4 4 11 6 6 14 9 9 13 11 11 11 21 21 22 12 12 12 24 24 25 9 9 9 27 27 28 1 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 8 11 12 6 10 10 5 13 13 3 8 8 4 7 7 14 17 17 9 18 18 12 15 15 11 16 16 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.9954 116.8683 118.0933 118.0479 121.3275 119.4954 119.177 121.9176 119.3019 118.7805 118.4739 121.5162 120.0099 118.4355 121.375 120.1895 120.3853 121.7322 117.8825 120.2638 117.3039 122.4323 121.8437 118.2555 119.9008 121.8157 118.3015 119.8829 120.0051 117.4517 122.5432 121.3883 117.844 120.7677 111.6596 111.4688 111.4624 106.9566 106.9548 108.0953 111.4647 111.4696 111.6388 108.122 106.9506 106.9528 112.8434 111.35 111.3446 106.8794 106.8833 107.2228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 6 6 11 11 7 7 12 12 8 8 1 1 10 10 1 1 6 6 2 2 5 5 1 1 3 3 14 14 17 17 10 10 17 17 10 10 10 14 14 14 3 3 15 15 3 3 3 12 12 12 4 4 4 11 11 11 6 6 19 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 5 5 7 7 6 6 8 8 7 7 11 11 8 8 12 12 6 6 6 6 10 10 10 10 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 14 6 10 3 8 5 13 4 7 1 8 12 15 2 7 11 16 2 13 2 13 9 18 9 18 14 19 14 19 2 4 2 4 5 18 5 18 13 20 13 20 27 28 29 27 28 29 4 16 4 16 21 22 23 21 22 23 24 25 26 24 25 26 9 20 9 20 0.0019 -179.9966 179.9987 -0.0007 0.0018 -179.9979 179.9968 -0.0005 179.9997 -0.0009 -0.0027 179.9924 -179.9992 -0.0018 -0.0018 -179.9995 -0.0026 179.997 179.996 -0.0044 179.9992 -0.0003 0.0006 -179.9989 -179.9964 0.0044 0.004 -179.9953 0.0 -179.9973 -179.9994 0.0033 0.0035 -179.997 -179.9977 0.0017 -0.0041 179.9943 179.9972 -0.0045 -0.0024 120.1928 -120.1988 179.9964 -59.8084 59.7999 0.0043 -179.9981 -179.9907 0.007 0.0458 119.609 -119.5109 -179.9591 -60.3958 60.4843 119.4932 -119.5905 -0.0455 -60.5045 60.4118 179.9568 0.0002 -179.9982 179.9994 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7048 LenP2D= 23507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00875 0.00887 0.00890 0.01182 0.01248 0.01353 0.01508 0.01524 0.01568 0.01580 0.01669 0.01752 0.01821 0.01830 0.01957 0.02064 0.02159 0.02233 0.02266 0.02276 0.07158 0.07166 0.07292 0.07321 0.07436 0.07440 0.13931 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16193 0.16275 0.22283 0.22459 0.23838 0.24663 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25062 0.25428 0.30032 0.33059 0.33071 0.33304 0.33369 0.33528 0.33637 0.33673 0.33713 0.33717 0.33719 0.33723 0.33823 0.34452 0.34579 0.34626 0.35163 0.36176 0.37244 0.38460 0.39134 0.42415 0.42492 0.49435 0.49784 0.50736 0.51542 0.53211 0.55538 0.58819 0.60728 RFO step: Lambda=-4.25574379D-05 EMin= 8.74639566D-03 1 2 3 0.00224852 0.00000492 0.00000000 0.00000407 0.00000222 0.00000222 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.59588 2.57407 2.59210 2.57561 2.63865 2.53163 2.63706 2.53178 2.76875 2.71193 2.71482 2.76502 2.63698 2.74026 2.86385 2.06905 2.79515 2.85229 2.85199 2.62606 2.06789 2.07341 2.07957 2.09174 2.09179 2.09195 2.09183 2.07964 2.08450 2.09237 2.09241 2.03011 2.02868 2.04995 2.04983 2.12064 2.07955 2.08299 2.12770 2.08281 2.07268 2.04560 2.13104 2.10654 2.04636 2.12820 2.10862 2.07664 2.12962 2.07692 2.11250 2.04500 2.12568 2.12617 2.05485 2.10216 2.12524 2.05560 2.10235 2.09505 2.05002 2.13811 2.12651 2.06380 2.09288 1.90655 1.94407 1.94492 1.90190 1.90170 1.86360 1.94508 1.94509 1.90645 1.86332 1.90129 1.90147 1.95100 1.93773 1.93793 1.88448 1.88436 1.86501 0.00023 3.14140 -3.14023 0.00056 0.00050 -3.14136 -3.14094 0.00028 -3.14146 0.00093 0.00095 -3.13959 -3.14080 0.00116 0.00072 -3.14080 -0.00081 3.14105 3.14121 -0.00011 -3.14104 0.00022 0.00014 3.14139 -3.14136 0.00005 -0.00002 3.14138 -0.00087 3.14035 3.13989 -0.00208 -0.00003 -3.14127 3.14159 0.00035 -0.00011 -3.14141 3.14146 0.00016 0.00066 2.10617 -2.10483 -3.14091 -1.03540 1.03679 -0.00190 3.13962 3.13862 -0.00305 0.00108 2.10293 -2.10105 -3.13947 -1.03762 1.04158 2.10049 -2.10307 -0.00117 -1.04103 1.03859 3.14049 0.00014 3.14143 -3.14126 0.00003 -0.00003 0.00112 -0.00008 0.00097 -0.00016 0.00149 -0.00013 0.00147 -0.00005 -0.00019 -0.00013 0.00024 -0.00044 -0.00115 -0.00023 -0.00017 -0.00248 0.00000 -0.00001 -0.00058 -0.00012 -0.00023 -0.00018 -0.00023 -0.00023 -0.00023 -0.00023 -0.00019 -0.00042 -0.00039 -0.00038 0.00003 0.00004 0.00019 0.00019 0.00013 0.00007 -0.00021 0.00016 0.00004 -0.00020 0.00043 -0.00022 -0.00021 0.00036 -0.00015 -0.00021 0.00020 -0.00065 0.00045 0.00004 0.00025 -0.00029 0.00002 -0.00051 0.00049 0.00001 -0.00053 0.00052 0.00015 0.00037 -0.00052 0.00002 0.00033 -0.00035 0.00002 -0.00006 -0.00007 0.00003 0.00003 0.00005 -0.00007 -0.00005 0.00002 0.00004 0.00003 0.00002 -0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00083 0.00131 0.00113 0.00132 -0.00190 0.00211 -0.00195 0.00214 0.00128 -0.00216 -0.00205 0.00058 0.00132 -0.00166 0.00018 0.00032 -0.00314 0.00075 0.00067 0.00126 0.00001 0.00026 -0.00027 0.00014 0.00013 0.00015 0.00014 -0.00026 -0.00005 0.00014 0.00014 -0.00083 -0.00062 -0.00107 -0.00103 0.00067 -0.00071 0.00004 -0.00002 -0.00007 0.00009 -0.00097 0.00036 0.00061 -0.00097 0.00045 0.00052 -0.00030 -0.00117 0.00146 0.00011 0.00071 -0.00082 0.00048 -0.00243 0.00194 0.00049 -0.00247 0.00199 -0.00020 0.00127 -0.00107 0.00026 0.00147 -0.00173 -0.00176 -0.00117 -0.00109 0.00263 0.00262 -0.00100 -0.00111 -0.00111 -0.00171 -0.00105 0.00261 0.00261 -0.00172 -0.00119 -0.00118 0.00191 0.00190 0.00057 0.00001 -0.00002 0.00012 0.00010 0.00005 0.00001 0.00015 0.00006 0.00008 0.00010 0.00014 0.00014 0.00006 0.00014 0.00010 0.00016 -0.00009 -0.00005 -0.00006 -0.00002 0.00006 0.00003 0.00002 -0.00001 0.00004 0.00002 0.00000 -0.00002 -0.00015 -0.00023 -0.00017 -0.00026 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00010 0.00052 -0.00032 0.00011 0.00053 -0.00031 -0.00025 -0.00031 -0.00025 -0.00032 0.00009 0.00147 -0.00133 0.00009 0.00147 -0.00133 0.00135 -0.00150 -0.00007 0.00141 -0.00144 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00039 0.00170 -0.00070 0.00137 0.00050 0.00206 0.00060 0.00201 -0.00061 0.00104 0.00088 0.00047 -0.00099 -0.00224 0.00003 -0.00072 -0.00661 0.00017 0.00018 -0.00115 -0.00039 -0.00076 -0.00064 -0.00062 -0.00063 -0.00063 -0.00061 -0.00069 -0.00127 -0.00120 -0.00119 0.00065 0.00043 0.00164 0.00161 -0.00021 0.00086 -0.00065 0.00042 0.00034 -0.00075 0.00220 -0.00075 -0.00145 0.00192 -0.00054 -0.00138 0.00037 -0.00187 0.00150 0.00040 0.00128 -0.00168 -0.00018 -0.00069 0.00087 -0.00024 -0.00073 0.00097 0.00088 0.00189 -0.00276 -0.00025 0.00156 -0.00131 0.00073 0.00042 0.00035 -0.00102 -0.00106 0.00050 0.00038 0.00054 0.00068 0.00048 -0.00108 -0.00109 0.00067 0.00072 0.00071 -0.00104 -0.00105 -0.00014 0.00013 0.00021 0.00015 0.00018 -0.00002 -0.00009 0.00017 0.00033 0.00022 0.00019 0.00004 -0.00017 0.00020 0.00004 0.00019 0.00000 -0.00022 -0.00015 -0.00030 -0.00023 0.00005 0.00005 0.00013 0.00013 0.00027 0.00019 0.00020 0.00012 -0.00043 -0.00027 -0.00041 -0.00024 0.00002 0.00001 -0.00001 -0.00002 -0.00006 -0.00009 -0.00003 -0.00006 0.00036 -0.00002 0.00074 0.00033 -0.00004 0.00071 -0.00025 -0.00005 -0.00003 0.00016 0.00027 -0.00026 0.00088 0.00007 -0.00046 0.00068 -0.00059 0.00063 0.00007 -0.00078 0.00045 -0.00012 -0.00005 -0.00002 0.00003 0.00006 0.00044 0.00301 0.00043 0.00269 -0.00140 0.00416 -0.00135 0.00415 0.00067 -0.00112 -0.00117 0.00104 0.00033 -0.00390 0.00021 -0.00040 -0.00974 0.00091 0.00085 0.00011 -0.00038 -0.00050 -0.00091 -0.00048 -0.00050 -0.00048 -0.00047 -0.00095 -0.00132 -0.00106 -0.00105 -0.00018 -0.00019 0.00056 0.00058 0.00046 0.00015 -0.00061 0.00040 0.00027 -0.00066 0.00123 -0.00039 -0.00084 0.00095 -0.00010 -0.00085 0.00008 -0.00304 0.00296 0.00051 0.00199 -0.00249 0.00030 -0.00311 0.00282 0.00024 -0.00320 0.00296 0.00068 0.00316 -0.00384 0.00001 0.00304 -0.00305 -0.00103 -0.00075 -0.00074 0.00161 0.00156 -0.00051 -0.00074 -0.00057 -0.00103 -0.00058 0.00153 0.00153 -0.00106 -0.00048 -0.00047 0.00086 0.00085 0.00043 0.00014 0.00019 0.00027 0.00028 0.00003 -0.00009 0.00032 0.00040 0.00030 0.00030 0.00018 -0.00003 0.00026 0.00018 0.00029 0.00016 -0.00032 -0.00020 -0.00036 -0.00025 0.00010 0.00008 0.00015 0.00013 0.00031 0.00021 0.00020 0.00010 -0.00058 -0.00050 -0.00058 -0.00050 0.00001 0.00003 -0.00001 0.00001 -0.00006 -0.00007 -0.00004 -0.00005 0.00046 0.00050 0.00042 0.00044 0.00048 0.00040 -0.00050 -0.00037 -0.00029 -0.00015 0.00036 0.00121 -0.00044 0.00016 0.00100 -0.00064 0.00075 -0.00086 0.00000 0.00063 -0.00099 -0.00013 -0.00004 -0.00003 0.00006 0.00007 2.59632 2.57708 2.59253 2.57830 2.63725 2.53579 2.63571 2.53593 2.76941 2.71080 2.71365 2.76607 2.63731 2.73636 2.86406 2.06864 2.78541 2.85320 2.85283 2.62617 2.06751 2.07292 2.07866 2.09126 2.09129 2.09147 2.09136 2.07869 2.08319 2.09130 2.09136 2.02993 2.02849 2.05052 2.05041 2.12110 2.07970 2.08238 2.12809 2.08308 2.07201 2.04683 2.13065 2.10570 2.04731 2.12810 2.10777 2.07672 2.12658 2.07988 2.11301 2.04699 2.12319 2.12647 2.05174 2.10498 2.12549 2.05239 2.10530 2.09573 2.05318 2.13427 2.12652 2.06683 2.08983 1.90552 1.94331 1.94417 1.90351 1.90326 1.86309 1.94434 1.94452 1.90542 1.86273 1.90281 1.90300 1.94994 1.93725 1.93745 1.88534 1.88521 1.86544 0.00037 3.14159 -3.13996 0.00083 0.00053 -3.14144 -3.14062 0.00068 -3.14116 0.00123 0.00113 -3.13962 -3.14054 0.00134 0.00101 -3.14064 -0.00112 3.14085 3.14085 -0.00036 -3.14093 0.00030 0.00029 3.14152 -3.14105 0.00026 0.00018 3.14148 -0.00145 3.13984 3.13931 -0.00258 -0.00002 -3.14124 3.14158 0.00036 -0.00017 -3.14148 3.14141 0.00011 0.00112 2.10667 -2.10441 -3.14047 -1.03492 1.03719 -0.00240 3.13926 3.13833 -0.00320 0.00144 2.10414 -2.10149 -3.13932 -1.03662 1.04093 2.10124 -2.10393 -0.00117 -1.04041 1.03760 3.14036 0.00009 3.14139 -3.14120 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002475 0.000356 0.009479 0.002248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.423228e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 5 5 6 7 9 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 5 7 6 8 7 11 8 12 6 10 13 8 10 14 17 18 12 15 16 14 19 20 21 22 23 24 25 26 27 28 29 1.3737 1.3621 1.3717 1.363 1.3963 1.3397 1.3955 1.3398 1.4652 1.4351 1.4366 1.4632 1.3954 1.4501 1.5155 1.0949 1.4791 1.5094 1.5092 1.3897 1.0943 1.0972 1.1005 1.1069 1.1069 1.107 1.1069 1.1005 1.1031 1.1072 1.1073 -DE/DX = 0.0|-DE/DX = 0.0011|-DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = -0.0002|-DE/DX = 0.0015|-DE/DX = -0.0001|-DE/DX = 0.0015|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0025|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 6 7 8 1 1 6 2 2 5 1 1 3 2 2 4 10 10 14 5 5 9 3 3 12 4 4 11 6 6 14 9 9 13 11 11 11 21 21 22 12 12 12 24 24 25 9 9 9 27 27 28 1 2 3 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 8 11 12 6 10 10 5 13 13 3 8 8 4 7 7 14 17 17 9 18 18 12 15 15 11 16 16 14 19 19 13 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 116.3168 116.2348 117.4537 117.4466 121.5039 119.1493 119.3468 121.9079 119.3363 118.7557 117.2044 122.0995 120.6961 117.2479 121.937 120.8151 118.9829 122.0182 118.9989 121.0373 117.17 121.7928 121.8208 117.7342 120.4449 121.7674 117.7769 120.4556 120.0374 117.4577 122.5048 121.8399 118.2469 119.9132 109.2373 111.3868 111.4355 108.971 108.9592 106.7766 111.4447 111.4454 109.2318 106.7601 108.9357 108.9463 111.784 111.0239 111.0349 107.9726 107.9658 106.8571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 8 8 6 6 11 11 7 7 12 12 8 8 1 1 10 10 1 1 6 6 2 2 5 5 1 1 3 3 14 14 17 17 10 10 17 17 10 10 10 14 14 14 3 3 15 15 3 3 3 12 12 12 4 4 4 11 11 11 6 6 19 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 5 5 7 7 6 6 8 8 7 7 11 11 8 8 12 12 6 6 6 6 10 10 10 10 13 13 13 13 8 8 8 8 10 10 10 10 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 14 14 14 6 10 3 8 5 13 4 7 1 8 12 15 2 7 11 16 2 13 2 13 9 18 9 18 14 19 14 19 2 4 2 4 5 18 5 18 13 20 13 20 27 28 29 27 28 29 4 16 4 16 21 22 23 21 22 23 24 25 26 24 25 26 9 20 9 0.0132 179.9887 -179.9218 0.0318 0.0288 -179.9866 -179.9626 0.0163 -179.9923 0.0534 0.0546 -179.8851 -179.9543 0.0665 0.0415 -179.9545 -0.0461 179.9691 179.9783 -0.0064 -179.9683 0.0125 0.0078 179.9886 -179.9864 0.0027 -0.0013 179.9878 -0.0496 179.9286 179.9025 -0.1193 -0.0015 -179.9814 179.9998 0.0199 -0.0065 -179.9894 179.9923 0.0093 0.0378 120.6744 -120.5977 -179.9609 -59.3243 59.4036 -0.1087 179.8872 179.8294 -0.1747 0.062 120.4893 -120.3815 -179.8786 -59.4513 59.6779 120.3491 -120.4972 -0.0671 -59.6469 59.5067 179.9368 0.0078 179.9905 -179.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1658999999999 AuxInfo=1/0/N:17,16,15,14,13,10,9,12,11,6,5,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:29N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;;s5s9;s3;s4s11;s6;s9s13;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.877419 0.000000 2.378362 3.732205 0.000000 3.733845 2.377934 2.877541 0.000000 1.363495 2.456618 3.611391 4.149974 0.000000 2.452553 1.360040 4.143665 3.606741 1.449427 0.000000 1.356197 2.458477 1.411431 2.490633 2.318864 2.732859 0.000000 2.459696 1.356749 2.488810 1.410939 2.739594 2.314811 1.462106 0.000000 3.668018 4.197771 6.018528 6.355454 2.435563 2.837881 4.754426 4.973304 0.000000 2.422737 3.749920 4.801072 5.589805 1.440835 2.492602 3.645828 4.178994 1.367469 0.000000 3.564856 4.121138 1.316139 2.452772 4.658499 4.878973 2.339641 2.764481 7.094055 5.957990 0.000000 4.122849 3.563926 2.453467 1.315715 4.885332 4.653105 2.766741 2.338299 7.244633 6.304048 1.489512 0.000000 3.751243 2.422946 5.589882 4.800864 2.492999 1.447200 4.178613 3.647292 2.449306 2.848630 6.303765 5.957742 0.000000 4.189877 3.658503 6.346212 6.008812 2.826443 2.431168 4.963017 4.745971 1.448787 2.444004 7.234873 7.084251 1.359542 0.000000 4.788857 5.611048 2.410747 3.791040 5.999152 6.342921 3.709611 4.254299 8.420879 7.211584 1.490625 2.579583 7.776867 8.663527 0.000000 5.612960 4.788864 3.791700 2.411170 6.349688 5.994684 4.256763 3.709078 8.673553 7.777448 2.579551 1.490858 7.211791 8.411589 2.975376 0.000000 4.920979 5.687489 7.299315 7.836627 3.821077 4.328163 6.115786 6.445892 1.491781 2.498244 8.443838 8.689601 3.780831 2.519102 9.709810 10.134061 0.000000 2.622086 4.620630 4.889510 6.195633 2.170842 3.466119 3.971166 4.809826 2.159811 1.092178 6.148181 6.730213 3.940475 3.454072 7.252946 8.220919 2.759707 0.000000 4.624241 2.625646 6.198129 4.891794 3.469355 2.178956 4.812224 3.975428 3.458268 3.941458 6.732318 6.150294 1.093113 2.154562 8.222785 7.255478 4.673136 5.033067 0.000000 5.279727 4.553696 7.427380 6.930187 3.916533 3.431542 6.036980 5.729867 2.183011 3.408871 8.286585 8.060606 2.134465 1.090931 9.727885 9.341296 2.679454 4.331908 2.505691 0.000000 4.768916 6.131121 2.525223 4.608095 6.082094 6.663968 3.935284 4.798391 8.434778 7.147199 2.158957 3.514709 8.111070 8.858029 1.105668 4.072728 9.622266 7.021505 8.678983 9.943061 0.000000 5.465870 6.087580 3.145622 4.133732 6.632526 6.894777 4.356244 4.755874 9.046480 7.864768 2.152033 2.890608 8.305008 9.234927 1.099712 2.940634 10.350178 7.933074 8.692118 10.284406 1.772316 0.000000 5.465097 6.087367 3.145004 4.134000 6.631824 6.894324 4.355697 4.755685 9.045684 7.863913 2.151966 2.891132 8.304580 9.234331 1.099726 2.941860 10.349268 7.932082 8.691861 10.283842 1.772307 1.780457 0.000000 6.089067 5.464816 4.134616 3.145167 6.900825 6.627047 4.757945 4.354854 9.244266 8.305071 2.891173 2.152131 7.863964 9.036261 2.942041 1.099638 10.685837 8.689935 7.934440 9.977790 4.007994 3.070228 2.502464 0.000000 6.089085 5.465512 4.134209 3.145765 6.901107 6.627614 4.757974 4.355316 9.244699 8.305330 2.890599 2.152181 7.864668 9.036885 2.940930 1.099625 10.686245 8.690026 7.935290 9.978484 4.006551 2.500164 3.070418 1.780616 0.000000 6.133146 4.769368 4.608628 2.525726 6.670788 6.078411 4.800827 3.935234 8.867636 8.111517 3.514467 2.158831 7.147332 8.425680 4.072595 1.105574 10.353317 8.677013 7.023854 9.277017 5.163775 4.006203 4.007713 1.772113 1.772128 0.000000 4.948632 6.239009 7.289081 8.220009 4.079656 4.893964 6.246646 6.809605 2.169514 2.641990 8.513010 8.941244 4.612516 3.464094 9.674440 10.417917 1.099195 2.440720 5.586401 3.759740 9.462186 10.337023 10.336009 10.926850 10.927118 10.744797 0.000000 5.592901 6.151866 7.947705 8.350552 4.460700 4.821544 6.741987 6.986157 2.152099 3.228394 9.062717 9.248379 4.114010 2.823971 10.346615 10.670137 1.100393 3.525525 4.889639 2.717910 10.284414 11.048003 10.903416 11.162533 11.303417 10.842569 1.766776 0.000000 5.592912 6.151857 7.947745 8.350561 4.460689 4.821512 6.742009 6.986170 2.152055 3.228391 9.062760 9.248399 4.113916 2.823843 10.346700 10.670156 1.100423 3.525555 4.889515 2.717693 10.284383 10.904471 11.047280 11.303049 11.163092 10.842445 1.766845 1.771683 0.000000 1.5217416 0.2433750 0.2106539 -9.98322 -9.96900 -9.96860 -9.96024 -9.95985 -9.93303 -9.92236 -9.91935 -9.91330 -9.90288 -9.90276 -9.90074 -0.93594 -0.89020 -0.86965 -0.82886 -0.79388 -0.73821 -0.70898 -0.68991 -0.67244 -0.64331 -0.60635 -0.58870 -0.57149 -0.55608 -0.52104 -0.50180 -0.49462 -0.44935 -0.43854 -0.42968 -0.41956 -0.40304 -0.39840 -0.39425 -0.38760 -0.38049 -0.37368 -0.35853 -0.35351 -0.34891 -0.34658 -0.33250 -0.33220 -0.32399 -0.29506 -0.27880 -0.25873 -0.24088 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-0.05649 0.09372 0.21708 1.17434 0.81413 0.77398 0.36840 0.88035 0.89255 0.79942 -0.04265 0.34524 0.21861 1.17434 0.81414 0.77339 0.36919 0.87790 0.89380 0.80253 -0.04959 0.34251 0.21929 1.17441 0.81399 0.76329 0.36099 0.93096 0.91452 0.74034 -0.15155 -0.26589 0.21048 1.17435 0.81392 0.75182 0.57087 0.91183 0.95190 0.77027 0.16050 0.22401 0.22543 1.17445 0.81398 0.77415 0.38226 0.91016 0.90484 0.73383 -0.08745 0.09636 0.20618 1.17445 0.81398 0.77384 0.38180 0.91543 0.89888 0.73556 -0.09818 0.10804 0.20649 1.17438 0.81397 0.75654 0.54537 0.91909 0.95437 0.74923 0.00757 0.17918 0.21944 1.17438 0.81401 0.75572 0.54609 0.95366 0.91604 0.75206 0.15044 0.02155 0.23836 1.17415 0.81428 0.72557 0.71961 0.90013 0.92996 0.92426 0.16543 0.22889 0.19762 1.17415 0.81428 0.72557 0.71930 0.89182 0.93814 0.92432 0.15705 0.23694 0.19772 1.17415 0.81430 0.72410 0.72951 0.89205 0.93217 0.92871 0.15952 0.24349 0.22117 0.51258 0.21037 0.51170 0.21862 0.51712 0.23872 0.50414 0.22901 0.50815 0.26085 0.50813 0.26081 0.50821 0.26087 0.50822 0.26091 0.50419 0.22920 0.51221 0.25133 0.50901 0.25506 0.50900 0.25508 0.3643 0.1315 0.0030 0.3873 -58.9227 -108.6331 -99.4556 -1.7755 -0.1341 -0.2313 30.0811 -19.6293 -10.4518 -1.7755 -0.1341 -0.2313 -4.1322 -6.3765 0.7450 24.7922 3.9365 0.2433 -7.3414 -1.3139 0.1378 0.8214 -4866.1653 -1012.6461 -122.7302 -31.1612 3.3048 -32.4348 -10.8299 5.5986 -11.9561 -1051.8839 -979.3080 -196.2105 -1.8230 1.2000 -5.4591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1658999999999 AuxInfo=1/0/N:17,16,15,14,13,10,9,12,11,6,5,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:29N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;;s5s9;s3;s4s11;s6;s9s13;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.908001 0.000000 2.354604 3.734883 0.000000 3.735578 2.355119 2.890845 0.000000 1.373679 2.480465 3.595268 4.143852 0.000000 2.477324 1.371682 4.139342 3.592861 1.465158 0.000000 1.362141 2.471523 1.396313 2.486003 2.324115 2.743337 0.000000 2.472760 1.362954 2.485260 1.395474 2.748677 2.322072 1.463187 0.000000 3.702812 4.245344 6.029400 6.375572 2.464087 2.873786 4.788199 5.011058 0.000000 2.422172 3.769111 4.776689 5.577916 1.435089 2.503426 3.645030 4.182471 1.395428 0.000000 3.565580 4.124702 1.339681 2.463613 4.662749 4.886021 2.338645 2.761754 7.126819 5.955942 0.000000 4.125515 3.566100 2.464180 1.339761 4.890566 4.659968 2.763375 2.337903 7.279746 6.302636 1.479130 0.000000 3.764121 2.424111 5.574654 4.779093 2.497155 1.436622 4.178359 3.646531 2.481935 2.859624 6.300825 5.957424 0.000000 4.211763 3.690276 6.345458 6.014641 2.838256 2.448198 4.981393 4.770218 1.450083 2.451717 7.253382 7.108119 1.389651 0.000000 4.794407 5.633603 2.440277 3.827971 6.013325 6.365996 3.720821 4.270678 8.462227 7.216573 1.509365 2.593938 7.790263 8.694727 0.000000 5.634237 4.795416 3.828241 2.440752 6.370604 6.011108 4.272135 3.720235 8.722778 7.792361 2.593939 1.509207 7.219526 8.446910 3.008915 0.000000 4.968801 5.759389 7.323398 7.878619 3.867805 4.388243 6.166399 6.504607 1.515483 2.546829 8.492509 8.743473 3.846328 2.555420 9.763046 10.203502 0.000000 2.613910 4.640652 4.859819 6.183889 2.166391 3.479508 3.967790 4.811662 2.180800 1.094892 6.142489 6.724360 3.954031 3.462822 7.249785 8.233221 2.798286 0.000000 4.640485 2.622872 6.188232 4.871585 3.476886 2.170501 4.814537 3.977050 3.487858 3.953644 6.731360 6.153497 1.094280 2.182407 8.240291 7.263099 4.737180 5.047776 0.000000 5.308497 4.578676 7.430690 6.931840 3.935180 3.445400 6.058211 5.752213 2.193760 3.432585 8.306361 8.083092 2.157710 1.097203 9.761836 9.372564 2.727773 4.359168 2.525004 0.000000 4.717144 6.105755 2.499707 4.603020 6.039809 6.633964 3.894204 4.766367 8.417534 7.095713 2.140964 3.496772 8.070367 8.830757 1.100459 4.093965 9.614710 6.963063 8.643973 9.920427 0.000000 5.482779 6.112798 3.184677 4.172405 6.656327 6.923805 4.375771 4.776331 9.097916 7.880703 2.172996 2.905384 8.324270 9.274449 1.106901 2.966342 10.414845 7.942448 8.713789 10.325640 1.796726 0.000000 5.483407 6.116735 3.184598 4.175770 6.658142 6.927170 4.377008 4.779449 9.100195 7.882098 2.173626 2.907695 8.328255 9.277903 1.106930 2.967644 10.416749 7.942803 8.718505 10.329446 1.796617 1.777033 0.000000 6.114921 5.483849 4.174748 3.184970 6.929495 6.654572 4.779218 4.375653 9.302352 8.327267 2.907702 2.173664 7.883742 9.082235 2.969728 1.107013 10.762928 8.707620 7.955423 10.020892 4.032995 3.085218 2.521745 0.000000 6.116560 5.484815 4.175004 3.185781 6.931173 6.655835 4.780427 4.376635 9.304095 8.329145 2.906729 2.173622 7.884897 9.083639 2.965451 1.106946 10.764824 8.709644 7.956305 10.022245 4.028725 2.516279 3.080197 1.776946 0.000000 6.106798 4.718660 4.603400 2.500353 6.639071 6.038556 4.767870 3.893975 8.862472 8.074055 3.496722 2.140784 7.100427 8.407412 4.093986 1.100499 10.370394 8.639128 6.978315 9.253112 5.167836 4.028954 4.031616 1.796453 1.796519 0.000000 4.968315 6.288132 7.284456 8.236559 4.101760 4.932773 6.270405 6.841830 2.180416 2.669414 8.533415 8.965887 4.658644 3.487328 9.696050 10.459616 1.103072 2.462008 5.633910 3.804781 9.424749 10.371156 10.372078 10.974534 10.976721 10.735768 0.000000 5.645375 6.224200 7.977203 8.394581 4.509916 4.881526 6.796348 7.047401 2.174083 3.278981 9.115967 9.306050 4.180303 2.860266 10.406126 10.742369 1.107232 3.570508 4.954645 2.765270 10.284005 11.118192 10.977396 11.243561 11.385011 10.861686 1.787865 0.000000 5.644823 6.224613 7.976124 8.394969 4.509777 4.881810 6.795894 7.047495 2.174239 3.278692 9.115054 9.306019 4.180958 2.860994 10.404296 10.742775 1.107256 3.569718 4.955575 2.766499 10.281307 10.973396 11.118687 11.383622 11.245760 10.862432 1.787806 1.778487 0.000000 1.5005220 0.2418847 0.2091293 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7044 LenP2D= 23470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.91D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -720.357198303694 -720.446922303616 -0.089723999923 -720.551475272510 -0.104552968894 -719.929757013194 0.621718259317 -720.558614446263 -0.628857433069 -720.621024212461 -0.062409766198 -720.622587064287 -0.001562851826 -720.622810901531 -0.000223837244 -720.622842502025 -0.000031600493 -720.622851634612 -0.000009132587 -720.622974591047 -0.000122956435 -720.622972516981 0.000002074066 -720.622975035675 -0.000002518693 -720.622974989521 0.000000046154 -720.622975059493 -0.000000069972 -720.622975061411 -0.000000001918 -720.622975061501 -0.000000000090 -720.622975061529 -0.000000000029 -720.622975062 18 7.176051829256e+02 -3.854647325799e+03 1.326853813767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43329825e-01 5.17510098e-02 1.18550543e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 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 1 -0.005257837 0.009859968 0.000268363 -0.006918267 -0.009284049 -0.000229710 0.028395568 0.008506706 0.000163527 0.027823683 -0.011563849 -0.000360896 0.006788205 0.004824307 0.000124418 0.009763380 -0.007092002 -0.000217432 -0.009910315 -0.002430604 -0.000024190 -0.009972154 0.003188681 0.000086766 0.013508906 -0.011452470 -0.000311569 -0.023061425 0.007028000 0.000238972 -0.008892922 -0.016325488 -0.000376912 -0.007746152 0.017365202 0.000449073 -0.025931783 -0.010455475 -0.000222963 0.016563968 0.012601677 0.000274851 -0.006428615 0.013492584 0.000321908 -0.007575867 -0.012515799 -0.000325385 0.010268213 0.007856299 0.000175552 0.000170108 0.001286238 0.000026578 -0.000892577 -0.000686629 -0.000009687 0.002927024 -0.002449216 -0.000061761 0.004020009 -0.003794988 -0.000103573 -0.004011274 -0.002841769 -0.002170041 -0.004035478 -0.002901217 0.002051798 -0.003776904 0.003227359 0.002257979 -0.003771765 0.003353978 -0.002042971 0.004407107 0.003235178 0.000076082 -0.001788732 0.002580360 0.000066383 0.002668272 -0.002391918 0.002660320 0.002667624 -0.002221063 -0.002785480 0.028395568 0.008402063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.627630063702 -720.627856068167 -0.000226004465 -720.627771632463 0.000084435703 -720.627879810134 -0.000108177671 -720.627883364917 -0.000003554783 -720.627988073749 -0.000104708832 -720.627987538589 0.000000535159 -720.627988301330 -0.000000762740 -720.627988350714 -0.000000049384 -720.627988364943 -0.000000014229 -720.627988365633 -0.000000000689 -720.627988365660 -0.000000000028 -720.627988365694 -0.000000000034 -720.627988366 13 7.171999894749e+02 -3.844571371350e+03 1.322066655416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00295 0.00724 0.01304 -0.00150 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15983 0.83014 0.89555 0.77799 0.92746 1.16406 0.80879 -0.15463 0.26167 0.26259 1.15983 0.83014 0.89597 0.77674 0.92884 1.16473 0.80605 -0.16176 0.25919 0.26166 1.15983 0.83015 0.89634 0.76740 0.92828 1.16427 0.81163 -0.15855 0.27435 0.26574 1.15983 0.83015 0.89635 0.76672 0.92639 1.16686 0.81122 -0.14728 0.26314 0.26550 1.17439 0.81388 0.76962 0.38087 0.90904 0.89845 0.77103 -0.04673 0.05488 0.21941 1.17438 0.81390 0.76792 0.39812 0.89884 0.90677 0.77496 -0.06257 0.08232 0.21929 1.17434 0.81412 0.77546 0.35984 0.88192 0.89385 0.80017 -0.04712 0.34382 0.21849 1.17434 0.81413 0.77503 0.36025 0.88014 0.89474 0.80250 -0.05430 0.34152 0.21889 1.17445 0.81402 0.76189 0.39209 0.91860 0.90774 0.73417 -0.13916 -0.25192 0.21414 1.17437 0.81394 0.75216 0.57872 0.90689 0.94868 0.76429 0.14289 0.22009 0.23019 1.17448 0.81399 0.77282 0.39445 0.90048 0.90119 0.73101 -0.07972 0.08639 0.21075 1.17448 0.81400 0.77259 0.39398 0.90633 0.89464 0.73241 -0.09009 0.09699 0.21099 1.17439 0.81399 0.75615 0.55644 0.91244 0.95240 0.74680 0.01023 0.17592 0.22416 1.17442 0.81404 0.75509 0.56323 0.94340 0.91241 0.74586 0.15391 0.02093 0.24307 1.17418 0.81429 0.72543 0.72414 0.89403 0.92700 0.92001 0.16693 0.22313 0.19886 1.17418 0.81429 0.72541 0.72399 0.88437 0.93663 0.92001 0.15844 0.23148 0.19904 1.17419 0.81432 0.72318 0.73649 0.88183 0.92742 0.92540 0.16078 0.23991 0.22079 0.51141 0.21494 0.51082 0.22043 0.51444 0.24638 0.50581 0.22883 0.50547 0.26522 0.50545 0.26515 0.50544 0.26517 0.50549 0.26530 0.50580 0.22898 0.51030 0.25468 0.50622 0.25906 0.50621 0.25904 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N 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 H 0.066547 0.078604 0.060563 0.061097 0.055176 0.026063 -0.214895 -0.207258 0.473978 -0.532225 0.094144 0.093693 -0.322932 -0.326350 -0.768007 -0.767830 -0.804305 0.273647 0.268750 0.239183 0.265361 0.229307 0.229395 0.229395 0.229208 0.265213 0.235015 0.234715 0.234751 0.00000 1.71383974e-01 6.30681611e-02 3.88197105e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4356 0.1603 0.0010 0.4642 -58.6468 -108.7257 -99.9156 -1.7481 -0.1379 -0.2303 30.4492 -19.6297 -10.8196 -1.7481 -0.1379 -0.2303 -1.3512 -5.4780 0.7074 26.0524 4.6828 0.2224 -7.1353 -1.0547 0.1029 0.9026 -4878.2082 -1025.5107 -123.9050 -34.0786 3.1210 -34.9558 -11.0469 5.7547 -12.3113 -1066.6563 -990.5262 -199.1304 -1.9339 1.2510 -6.2856 0 -720.6279884 8.124E-9 7.099E-4 22.6382696,-14.5941717,-8.0440979,-1.299701,-0.1025516,-0.171239 C01 [X(C13H12N4)] 0.171384 0.0630682 0.0003882 @ 0.001138538 0.000293736 0.000012098 0.001006175 -0.000377302 -0.000023186 0.001194300 0.000474109 0.000007827 0.001104518 -0.000641628 -0.000019463 0.000127717 0.000065109 -0.000004168 0.000015187 -0.000033767 0.000001465 -0.001066666 0.000288664 0.000007132 -0.000889543 -0.000174384 0.000007997 -0.000216568 -0.001307443 -0.000034453 0.000062961 -0.000010398 0.000000777 -0.001595879 -0.003618197 -0.000099647 -0.001177019 0.003773743 0.000111204 -0.000080170 0.000363312 0.000004499 0.000013492 0.000928854 0.000033696 -0.000069930 0.000482329 0.000014177 -0.000093232 -0.000487333 -0.000019228 0.000109993 0.000440548 0.000016330 0.000255330 -0.000169178 -0.000002005 0.000439397 0.000089503 -0.000001152 -0.000371632 -0.000146456 -0.000005137 -0.000040940 -0.000176480 -0.000002280 0.000158530 -0.000005205 0.000170935 0.000164454 0.000006423 -0.000172243 0.000159488 -0.000025690 -0.000174596 0.000150018 -0.000037718 0.000169235 -0.000020357 0.000187221 0.000002059 -0.000008188 -0.000413795 -0.000006576 -0.000235473 0.000120991 -0.000285381 -0.000234502 0.000110431 0.000290081 212.1658999999999 AuxInfo=1/0/N:17,16,15,14,13,10,9,12,11,6,5,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:29N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;;s5s9;s3;s4s11;s6;s9s13;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278847 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.1658999999999 0 1 AuxInfo=1/0/N:17,16,15,14,13,10,9,12,11,6,5,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:29N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;;s5s9;s3;s4s11;s6;s9s13;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10175.inp" -scrdir="/scratch/" chk=000278847-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 000278847 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 14 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 1 14.0030740 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 1.0078250 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003783 0.000710 0.011172 0.004326 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.070631e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.6767451076 194 456 194 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1658999999999 AuxInfo=1/0/N:17,16,15,14,13,10,9,12,11,6,5,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:29N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;;s5s9;s3;s4s11;s6;s9s13;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.908002 0.000000 2.354603 3.734883 0.000000 3.735577 2.355119 2.890844 0.000000 1.373679 2.480466 3.595268 4.143852 0.000000 2.477324 1.371682 4.139341 3.592861 1.465157 0.000000 1.362141 2.471524 1.396313 2.486002 2.324115 2.743336 0.000000 2.472759 1.362954 2.485260 1.395474 2.748677 2.322071 1.463187 0.000000 3.702813 4.245344 6.029400 6.375572 2.464087 2.873786 4.788199 5.011058 0.000000 2.422172 3.769111 4.776688 5.577915 1.435088 2.503425 3.645029 4.182470 1.395428 0.000000 3.565580 4.124703 1.339681 2.463613 4.662749 4.886021 2.338646 2.761755 7.126819 5.955942 0.000000 4.125515 3.566101 2.464180 1.339761 4.890566 4.659969 2.763376 2.337904 7.279746 6.302636 1.479130 0.000000 3.764122 2.424112 5.574654 4.779093 2.497156 1.436623 4.178359 3.646531 2.481935 2.859624 6.300826 5.957425 0.000000 4.211762 3.690276 6.345457 6.014640 2.838255 2.448198 4.981393 4.770217 1.450083 2.451716 7.253382 7.108119 1.389650 0.000000 4.794407 5.633604 2.440278 3.827971 6.013326 6.365996 3.720821 4.270678 8.462228 7.216573 1.509365 2.593938 7.790264 8.694727 0.000000 5.634237 4.795416 3.828241 2.440752 6.370604 6.011107 4.272135 3.720235 8.722778 7.792361 2.593938 1.509206 7.219527 8.446910 3.008915 0.000000 4.968802 5.759389 7.323398 7.878619 3.867805 4.388244 6.166399 6.504607 1.515483 2.546830 8.492510 8.743473 3.846328 2.555420 9.763046 10.203502 0.000000 2.613910 4.640653 4.859819 6.183889 2.166391 3.479508 3.967790 4.811663 2.180800 1.094892 6.142490 6.724360 3.954031 3.462822 7.249786 8.233221 2.798286 0.000000 4.640485 2.622872 6.188231 4.871584 3.476886 2.170501 4.814537 3.977049 3.487859 3.953644 6.731360 6.153497 1.094280 2.182408 8.240291 7.263098 4.737180 5.047776 0.000000 5.308497 4.578676 7.430689 6.931839 3.935180 3.445400 6.058210 5.752212 2.193760 3.432585 8.306361 8.083092 2.157709 1.097204 9.761835 9.372563 2.727774 4.359169 2.525004 0.000000 4.717144 6.105755 2.499707 4.603020 6.039809 6.633963 3.894204 4.766367 8.417534 7.095713 2.140964 3.496772 8.070367 8.830757 1.100460 4.093964 9.614710 6.963063 8.643973 9.920426 0.000000 5.482779 6.112799 3.184677 4.172406 6.656327 6.923805 4.375771 4.776332 9.097916 7.880702 2.172996 2.905384 8.324270 9.274449 1.106901 2.966342 10.414846 7.942448 8.713789 10.325640 1.796726 0.000000 5.483407 6.116735 3.184599 4.175770 6.658142 6.927170 4.377009 4.779449 9.100195 7.882098 2.173626 2.907695 8.328255 9.277903 1.106930 2.967644 10.416749 7.942803 8.718505 10.329446 1.796618 1.777033 0.000000 6.114921 5.483849 4.174748 3.184970 6.929494 6.654572 4.779218 4.375653 9.302352 8.327266 2.907702 2.173664 7.883742 9.082235 2.969727 1.107012 10.762928 8.707620 7.955422 10.020891 4.032995 3.085219 2.521745 0.000000 6.116560 5.484816 4.175005 3.185782 6.931173 6.655835 4.780428 4.376636 9.304096 8.329145 2.906729 2.173622 7.884898 9.083639 2.965451 1.106947 10.764825 8.709645 7.956306 10.022245 4.028725 2.516279 3.080197 1.776946 0.000000 6.106798 4.718660 4.603400 2.500354 6.639071 6.038556 4.767871 3.893976 8.862473 8.074054 3.496722 2.140784 7.100428 8.407412 4.093986 1.100499 10.370395 8.639129 6.978315 9.253112 5.167836 4.028954 4.031616 1.796453 1.796519 0.000000 4.968315 6.288132 7.284455 8.236558 4.101760 4.932772 6.270404 6.841830 2.180415 2.669414 8.533414 8.965886 4.658643 3.487327 9.696050 10.459616 1.103072 2.462007 5.633910 3.804781 9.424749 10.371156 10.372078 10.974533 10.976722 10.735768 0.000000 5.645375 6.224201 7.977203 8.394581 4.509916 4.881526 6.796348 7.047401 2.174083 3.278982 9.115967 9.306051 4.180303 2.860266 10.406126 10.742369 1.107232 3.570508 4.954646 2.765270 10.284005 11.118193 10.977397 11.243561 11.385012 10.861687 1.787865 0.000000 5.644824 6.224612 7.976123 8.394968 4.509776 4.881810 6.795894 7.047495 2.174239 3.278692 9.115054 9.306019 4.180958 2.860994 10.404297 10.742775 1.107256 3.569719 4.955575 2.766499 10.281307 10.973396 11.118688 11.383621 11.245760 10.862432 1.787806 1.778487 0.000000 C13H12N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.1658999999999 AuxInfo=1/0/N:17,16,15,14,13,10,9,12,11,6,5,8,7,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2/rA:29N2N2N2N2C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;;s5s9;s3;s4s11;s6;s9s13;s11;s12;s9;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5005221 0.2418847 0.2091293 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= 8001 NPrTT= 41434 LenC2= 7044 LenP2D= 23470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.91D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -720.375105481089 -720.460653225481 -0.085547744392 -720.557797131411 -0.097143905930 -719.884259431850 0.673537699560 -720.556527675542 -0.672268243692 -720.625825897461 -0.069298221919 -720.627503724202 -0.001677826740 -720.627813006214 -0.000309282012 -720.627849702600 -0.000036696387 -720.627863053394 -0.000013350794 -720.627865017285 -0.000001963891 -720.627979062841 -0.000114045557 -720.627979155709 -0.000000092868 -720.627979192758 -0.000000037049 -720.627979286520 -0.000000093762 -720.627979300090 -0.000000013570 -720.627979301327 -0.000000001238 -720.627979301405 -0.000000000078 -720.627979301414 -0.000000000008 -720.627979301 19 7.172000485500e+02 -3.844571496588e+03 1.322066723629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614141. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 1.22D+03 2.81D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 2.87D+02 3.39D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 1.12D+00 1.43D-01. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 8.87D-04 3.39D-03. 66 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 6.17D-08 2.48D-05. 14 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 1.24D-11 2.76D-07. 2 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 2.95D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.833 6.367 153.421 0.028 0.036 77.753 722.319 24.387 361.907 0.100 0.183 125.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1489S 2018-03-21T15:31:55.000+01:00 -14.02037 -14.01907 -14.01849 -14.01826 -9.98380 -9.98345 -9.97129 -9.97101 -9.96163 -9.96144 -9.93883 -9.92682 -9.92224 -9.91703 -9.90574 -9.90555 -9.90551 -0.93403 -0.88491 -0.86916 -0.82412 -0.78861 -0.73596 -0.70519 -0.68733 -0.66998 -0.64072 -0.60480 -0.58697 -0.57404 -0.55516 -0.52015 -0.50236 -0.49118 -0.44717 -0.43565 -0.42695 -0.41621 -0.39931 -0.39682 -0.39154 -0.38489 -0.37616 -0.36819 -0.36185 -0.35638 -0.35351 -0.34541 -0.33212 -0.33206 -0.32545 -0.29249 -0.27725 -0.26128 -0.24034 -0.23880 -0.23177 -0.21992 -0.18871 -0.13209 -0.07309 -0.06818 -0.03501 -0.01345 0.06291 0.07439 0.08881 0.08923 0.10462 0.11261 0.11653 0.12759 0.13027 0.13617 0.13892 0.14792 0.15054 0.15539 0.16484 0.16840 0.17626 0.18570 0.18884 0.19241 0.20580 0.20836 0.21935 0.23358 0.23436 0.23791 0.23881 0.25509 0.25667 0.27145 0.27547 0.28562 0.28763 0.29474 0.30386 0.32309 0.32648 0.33070 0.33646 0.34610 0.34688 0.35110 0.35485 0.36108 0.37017 0.38084 0.38229 0.38551 0.39029 0.40229 0.41320 0.42311 0.42789 0.43544 0.44003 0.44792 0.45207 0.46123 0.46896 0.48036 0.49371 0.51630 0.52710 0.54532 0.56624 0.58893 0.58903 0.59634 0.60382 0.61335 0.64124 0.65142 0.66867 0.68899 0.69818 0.72331 0.73289 0.74217 0.75495 0.76092 0.78994 0.81205 0.84308 0.87541 0.89624 0.90673 0.93996 0.94666 0.97158 0.98065 0.98889 1.00692 1.01613 1.03008 1.04747 1.05314 1.05322 1.08832 1.10138 1.13671 1.13773 1.15249 1.16980 1.19602 1.21432 1.26511 1.32369 1.33898 1.34085 1.43794 1.48552 1.49776 1.58594 22.28585 22.39061 22.39889 22.53416 22.56274 22.59389 22.60460 22.60533 22.61728 22.63756 22.65282 22.68987 22.75851 31.48836 31.55001 31.55131 31.58017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N 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 H 0.066541 0.078598 0.060550 0.061084 0.055181 0.026064 -0.214884 -0.207259 0.473998 -0.532238 0.094159 0.093697 -0.322931 -0.326352 -0.768005 -0.767842 -0.804313 0.273647 0.268750 0.239181 0.265360 0.229308 0.229393 0.229398 0.229215 0.265214 0.235016 0.234718 0.234751 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 N C C C C C C C C C C C C C 0.066541 0.078598 0.060550 0.061084 0.055181 0.026064 -0.214884 -0.207259 0.473998 -0.258590 0.094159 0.093697 -0.054181 -0.087171 -0.043944 -0.044015 -0.099828 0.00000 1.71999300e-01 -6.13633707e-02 8.68307835e-04 3.56832826e+02 6.36668968e+00 1.53420876e+02 2.83697333e-02 3.58468108e-02 7.77530858e+01 -0.0008 -0.0003 0.0002 2.6730 5.8332 10.7234 51.8565 66.4325 103.6860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.7397 66.3979 103.6528 119.9611 138.1803 167.1112 173.4282 198.4334 251.4885 279.4079 292.2377 331.2936 344.7292 368.0193 382.6023 412.7953 466.4058 484.8809 519.9276 523.9394 549.7034 574.9154 579.6585 611.7442 656.4720 678.1460 722.1911 744.0399 771.0424 787.3031 816.1316 839.0178 874.0264 908.3361 933.3983 988.0172 1004.5744 1010.0271 1010.2792 1016.6401 1050.0688 1053.9250 1135.2617 1149.1203 1169.5932 1191.2036 1216.0378 1232.7877 1277.9252 1309.0568 1316.9561 1352.7835 1386.3046 1388.8253 1398.6238 1399.7958 1425.1707 1428.5426 1437.0843 1457.1685 1466.5193 1466.9983 1471.4395 1472.4556 1478.0601 1492.5142 1528.2138 1568.1873 1632.1279 2972.3182 2978.0637 2979.2561 3048.0036 3052.3725 3053.5174 3089.2873 3119.0125 3120.0921 3127.3480 3152.4456 3166.4709 3.7029 3.9412 1.0805 1.1699 2.6546 3.7928 2.1048 1.4645 3.8556 3.2029 2.6409 4.3056 5.3582 4.7652 3.4310 5.3231 5.5590 4.1249 8.8926 5.0989 5.0972 9.8003 3.3932 6.6375 3.5059 7.7303 6.6792 5.7972 4.0127 5.5169 3.6447 1.7272 3.7728 1.5085 2.6689 1.3218 1.7580 1.7590 1.8873 1.4082 1.5711 1.7239 1.7194 2.6974 3.3294 3.4137 7.8595 1.9509 7.1521 2.2492 5.1420 4.7212 1.7157 2.3974 1.2381 1.3515 3.1812 2.9896 1.3384 1.0482 2.3178 1.0459 1.0461 1.5846 1.5148 4.4656 5.3872 6.9476 6.4543 1.0379 1.0391 1.0385 1.0970 1.0962 1.0963 1.0986 1.0982 1.0980 1.0890 1.0927 1.0964 0.0058 0.0102 0.0068 0.0099 0.0299 0.0624 0.0373 0.0340 0.1437 0.1473 0.1329 0.2784 0.3752 0.3803 0.2959 0.5344 0.7125 0.5714 1.4163 0.8247 0.9075 1.9085 0.6717 1.4635 0.8902 2.0946 2.0525 1.8909 1.4055 2.0148 1.4303 0.7164 1.6981 0.7333 1.3700 0.7602 1.0453 1.0573 1.1349 0.8575 1.0207 1.1282 1.3057 2.0986 2.6834 2.8539 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