Gaussian 09 GINC-KIMIK2077 CBGUSER 000272196 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,11,10,9,12,7,8,5,4,3,6,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s1s2;s3s5;s4s5;s8;s3;s7;s6s10;s11s12;s9;s9;s14;s15;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10564.inp" -scrdir="/scratch/" chk=000272196.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 000272196 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 3 3 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 6 6 4 7 10 8 7 8 12 11 9 14 15 12 19 13 20 13 21 16 22 17 23 18 24 18 25 26 1.2167 1.2199 1.374 1.4665 1.3773 1.3718 1.3446 1.4207 1.4749 1.4255 1.4627 1.4072 1.4069 1.3873 1.1046 1.3664 1.0938 1.4363 1.0989 1.396 1.0924 1.3962 1.0936 1.3992 1.0894 1.399 1.0895 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 3 7 1 1 2 3 3 5 4 4 5 8 8 14 3 3 12 7 7 13 6 6 10 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 3 3 3 4 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 18 18 18 7 10 10 8 8 2 12 12 5 11 11 5 9 9 14 15 15 12 19 19 13 20 20 10 13 13 12 21 21 16 22 22 17 23 23 18 24 24 18 25 25 17 26 26 109.42 127.2173 123.3627 104.566 105.8868 125.5095 117.5729 116.9175 107.3896 117.3072 135.3032 112.7376 124.5245 122.7379 120.122 119.9304 119.9476 116.5881 119.7976 123.6143 119.4984 117.7007 122.8009 118.875 118.7284 122.3966 120.847 121.4933 117.6597 119.7838 120.0719 120.1443 119.7758 119.9013 120.3229 120.1938 119.8012 120.005 120.2055 119.7815 120.0131 120.0936 119.9477 119.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 4 4 10 10 4 4 7 7 3 3 8 8 7 7 1 1 2 2 3 3 5 5 4 4 5 5 8 8 15 15 8 8 14 14 3 3 19 19 7 7 20 20 6 6 10 10 9 9 22 22 9 9 23 23 14 14 24 24 15 15 25 25 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 7 7 7 7 10 10 10 10 8 8 7 7 8 8 12 12 12 12 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 8 5 11 5 11 12 19 12 19 5 9 3 11 4 9 10 13 10 13 13 20 13 20 14 15 14 15 16 22 16 22 17 23 17 23 6 13 6 13 12 21 12 21 11 21 11 21 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 26 -0.0095 179.9935 0.0043 -179.9947 -179.9986 0.0024 179.9955 0.0002 -0.001 -179.9964 0.0117 179.9987 0.0027 -179.9985 -0.0092 -179.9965 179.9827 -0.0155 0.0147 -179.9836 -0.0014 179.9987 180.0 0.0001 -0.0219 179.9785 179.9638 -0.0358 179.9994 0.0006 -0.001 -179.9998 -179.9994 -0.0002 0.0011 -179.9998 -179.9995 -0.0013 -0.0043 179.9938 -0.0008 179.9975 179.9991 -0.0026 -179.9995 0.0021 0.0023 -179.9961 0.0004 -179.9988 179.9991 0.0 -0.0004 179.9992 -179.9995 0.0001 0.0003 -179.9991 179.9994 0.0 -0.0003 179.9992 -179.9999 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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= 7750 NPrTT= 40872 LenC2= 6614 LenP2D= 22196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.59D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00702 0.01259 0.01397 0.01502 0.01565 0.01608 0.01705 0.01776 0.01844 0.01880 0.02011 0.02035 0.02061 0.02074 0.02101 0.02102 0.02112 0.02122 0.02124 0.02138 0.02149 0.02250 0.09955 0.15735 0.15813 0.15996 0.16000 0.16000 0.16000 0.16001 0.16026 0.18810 0.22000 0.22007 0.22501 0.23294 0.23581 0.24659 0.24941 0.24998 0.25000 0.25009 0.25195 0.27264 0.32860 0.33259 0.33787 0.34260 0.34379 0.34447 0.34559 0.34817 0.34856 0.34874 0.37845 0.39268 0.40198 0.40406 0.41414 0.41642 0.44845 0.44869 0.45885 0.45934 0.46944 0.47127 0.47611 0.49341 0.51971 0.59408 0.73283 0.95969 RFO step: Lambda=-1.33595804D-06. 1 2 0.00034397 0.00000016 0.00000009 0.00000005 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 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 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 2.44133 2.44413 2.63268 2.71793 2.58245 2.61207 2.55762 2.64149 2.78580 2.68893 2.77083 2.68681 2.68505 2.63829 2.05945 2.63538 2.06279 2.70723 2.06372 2.66217 2.06861 2.66359 2.06803 2.67628 2.06979 2.67469 2.06980 2.07043 1.92295 2.19883 2.16141 1.77868 1.82264 2.17096 2.05152 2.06071 1.89177 2.06097 2.33045 2.00874 2.12995 2.14450 2.10718 2.08531 2.09069 2.03845 2.08093 2.16380 2.08021 2.07287 2.13011 2.06049 2.08577 2.13693 2.08840 2.12616 2.06863 2.09328 2.08094 2.10896 2.09367 2.07224 2.11728 2.09791 2.09101 2.09426 2.09764 2.09118 2.09436 2.09317 2.09470 2.09531 0.00034 -3.14138 -0.00016 3.14145 3.14156 -0.00002 -3.14144 0.00010 0.00001 3.14155 -0.00042 3.14152 -0.00009 3.14148 0.00033 3.14158 3.14154 -0.00010 0.00006 -3.14159 0.00002 -3.14158 -3.14155 0.00003 -0.00016 3.14141 -3.14139 0.00019 3.14159 -0.00001 0.00002 -3.14158 -3.14159 0.00002 -0.00001 3.14159 3.14153 -0.00001 0.00000 -3.14153 -0.00001 -3.14158 3.14159 0.00002 -3.14153 0.00004 0.00001 3.14158 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00035 -0.00048 -0.00002 -0.00003 -0.00024 -0.00013 -0.00018 0.00019 -0.00025 0.00017 -0.00006 0.00000 -0.00001 -0.00004 0.00002 -0.00034 0.00000 0.00023 0.00006 0.00006 0.00001 0.00005 0.00000 0.00005 0.00002 0.00006 0.00002 0.00002 0.00012 -0.00011 -0.00001 -0.00012 -0.00004 0.00008 -0.00002 -0.00006 -0.00003 0.00001 0.00002 0.00007 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 0.00010 -0.00006 -0.00004 -0.00004 -0.00003 0.00007 0.00009 0.00003 -0.00012 0.00007 0.00002 -0.00009 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00056 -0.00071 -0.00003 -0.00011 -0.00041 -0.00024 -0.00026 0.00054 -0.00074 0.00045 -0.00010 0.00000 -0.00004 -0.00008 0.00005 -0.00071 0.00000 0.00065 0.00017 0.00015 0.00002 0.00013 -0.00002 0.00008 0.00005 0.00012 0.00004 0.00006 0.00033 -0.00027 -0.00006 -0.00019 0.00001 0.00028 -0.00004 -0.00024 -0.00015 -0.00002 0.00016 0.00000 0.00013 -0.00013 -0.00007 0.00001 0.00006 0.00047 -0.00026 -0.00022 -0.00016 -0.00030 0.00046 0.00048 0.00018 -0.00066 0.00042 0.00017 -0.00060 -0.00001 0.00024 -0.00024 -0.00001 0.00032 -0.00031 -0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00084 -0.00053 0.00037 0.00035 0.00008 0.00006 -0.00037 -0.00023 -0.00003 0.00011 0.00107 0.00021 0.00027 0.00030 -0.00088 -0.00001 -0.00001 0.00010 -0.00003 0.00008 -0.00006 -0.00002 -0.00009 -0.00005 0.00040 0.00045 -0.00052 -0.00048 0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00011 0.00000 -0.00003 -0.00015 0.00003 -0.00002 -0.00001 -0.00005 -0.00012 -0.00007 0.00000 0.00005 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00058 -0.00072 -0.00006 -0.00007 -0.00042 -0.00026 -0.00028 0.00054 -0.00067 0.00045 -0.00011 -0.00001 -0.00004 -0.00009 0.00005 -0.00071 0.00001 0.00063 0.00017 0.00015 0.00002 0.00012 -0.00002 0.00008 0.00005 0.00012 0.00004 0.00006 0.00034 -0.00028 -0.00006 -0.00020 0.00000 0.00030 -0.00005 -0.00025 -0.00016 -0.00002 0.00018 0.00002 0.00013 -0.00015 -0.00007 0.00001 0.00006 0.00045 -0.00026 -0.00019 -0.00016 -0.00029 0.00045 0.00045 0.00017 -0.00062 0.00040 0.00018 -0.00058 -0.00001 0.00024 -0.00023 -0.00001 0.00031 -0.00030 -0.00002 -0.00004 0.00006 -0.00001 -0.00003 0.00005 -0.00001 0.00001 0.00000 -0.00084 -0.00054 0.00038 0.00036 0.00008 0.00006 -0.00037 -0.00023 -0.00003 0.00011 0.00108 0.00021 0.00027 0.00030 -0.00088 -0.00001 -0.00001 0.00011 -0.00004 0.00008 -0.00006 -0.00002 -0.00009 -0.00005 0.00041 0.00045 -0.00053 -0.00048 0.00000 0.00002 -0.00004 -0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00011 0.00000 -0.00003 -0.00015 0.00003 -0.00002 -0.00001 -0.00005 -0.00012 -0.00007 0.00000 0.00005 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 2.44075 2.44341 2.63262 2.71786 2.58203 2.61181 2.55734 2.64204 2.78513 2.68938 2.77072 2.68680 2.68501 2.63820 2.05950 2.63467 2.06279 2.70786 2.06389 2.66232 2.06863 2.66371 2.06801 2.67636 2.06984 2.67481 2.06984 2.07050 1.92328 2.19855 2.16135 1.77848 1.82265 2.17127 2.05146 2.06045 1.89161 2.06095 2.33062 2.00875 2.13008 2.14435 2.10711 2.08532 2.09075 2.03890 2.08067 2.16361 2.08005 2.07257 2.13056 2.06094 2.08593 2.13631 2.08880 2.12634 2.06805 2.09328 2.08118 2.10873 2.09366 2.07255 2.11697 2.09789 2.09098 2.09432 2.09763 2.09115 2.09441 2.09316 2.09471 2.09531 -0.00051 3.14126 0.00022 -3.14138 -3.14155 0.00004 3.14138 -0.00014 -0.00001 -3.14153 0.00066 -3.14146 0.00018 -3.14140 -0.00055 3.14157 3.14154 0.00000 0.00002 -3.14151 -0.00004 3.14158 3.14155 -0.00002 0.00024 -3.14133 3.14127 -0.00030 -3.14159 0.00001 -0.00002 3.14158 3.14158 -0.00002 0.00002 -3.14159 -3.14154 -0.00001 -0.00003 3.14150 0.00002 3.14159 3.14159 -0.00003 3.14154 -0.00003 0.00001 -3.14156 0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000483 0.000082 0.001270 0.000344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059565e-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 1 2 3 3 3 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 6 6 4 7 10 8 7 8 12 11 9 14 15 12 19 13 20 13 21 16 22 17 23 18 24 18 25 26 1.2919 1.2934 1.3932 1.4383 1.3666 1.3822 1.3534 1.3978 1.4742 1.4229 1.4663 1.4218 1.4209 1.3961 1.0898 1.3946 1.0916 1.4326 1.0921 1.4088 1.0947 1.4095 1.0944 1.4162 1.0953 1.4154 1.0953 1.0956 -DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 4 4 7 3 7 1 1 2 3 3 5 4 4 5 8 8 14 3 3 12 7 7 13 6 6 10 11 11 12 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 3 3 3 4 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 18 18 18 7 10 10 8 8 2 12 12 5 11 11 5 9 9 14 15 15 12 19 19 13 20 20 10 13 13 12 21 21 16 22 22 17 23 23 18 24 24 18 25 25 17 26 26 110.1768 125.9836 123.8396 101.911 104.4298 124.3871 117.5432 118.0697 108.3902 118.085 133.5247 115.0922 122.0369 122.8709 120.7325 119.4796 119.7879 116.7946 119.2287 123.9767 119.1873 118.7666 122.0461 118.0571 119.5057 122.4371 119.6562 121.8202 118.5235 119.9363 119.2293 120.8344 119.9584 118.7307 121.3109 120.2015 119.8063 119.9922 120.1858 119.816 119.9982 119.93 120.0176 120.0524 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 7 10 4 4 10 10 4 4 7 7 3 3 8 8 7 7 1 1 2 2 3 3 5 5 4 4 5 5 8 8 15 15 8 8 14 14 3 3 19 19 7 7 20 20 6 6 10 10 9 9 22 22 9 9 23 23 14 14 24 24 15 15 25 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 7 7 7 7 10 10 10 10 8 8 7 7 8 8 12 12 12 12 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 8 5 11 5 11 12 19 12 19 5 9 3 11 4 9 10 13 10 13 13 20 13 20 14 15 14 15 16 22 16 22 17 23 17 23 6 13 6 13 12 21 12 21 11 21 11 21 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 0.0193 180.012 -0.0093 -180.0083 -180.0021 -0.0012 180.009 0.0056 0.0007 -180.0027 -0.0241 -180.0044 -0.0053 -180.0065 0.0192 179.9993 179.9971 -0.006 0.0033 -179.9998 0.0012 180.0005 180.0024 0.0017 -0.0094 -180.0105 180.0118 0.0108 -180.0001 -0.0005 0.0009 180.0006 180.0004 0.0009 -0.0006 -180.0001 -180.0035 -0.0003 0.0002 180.0033 -0.0008 180.0006 180.0 0.0013 180.0035 0.0022 0.0004 -180.001 -0.0007 -180.0004 -180.0003 0.0 0.0001 180.0002 -180.0004 -0.0003 0.0001 180.0004 -180.0002 0.0001 0.0002 179.9999 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,13,11,10,9,12,7,8,5,4,3,6,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s1s2;s3s5;s4s5;s8;s3;s7;s6s10;s11s12;s9;s9;s14;s15;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.166256 0.000000 4.657378 4.073930 0.000000 5.955251 5.075284 1.374028 0.000000 6.283660 6.197452 2.266548 2.325243 0.000000 1.216691 1.219891 3.707159 4.923978 5.588842 0.000000 4.939842 4.973222 1.466497 2.319161 1.344609 4.279082 0.000000 6.772449 6.215969 2.172051 1.371782 1.420712 5.873089 2.207315 0.000000 8.226592 7.563168 3.593079 2.509164 2.530961 7.299433 3.608923 1.462749 0.000000 3.548597 2.700043 1.377339 2.464617 3.580064 2.464951 2.503852 3.520161 4.895916 0.000000 4.100435 4.734969 2.469942 3.634381 2.562200 3.765920 1.425471 3.627300 4.999673 2.880245 0.000000 2.305812 2.300508 2.352055 3.668303 4.115563 1.474860 2.804791 4.476042 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V -18.81285 -18.81025 -14.23931 -14.13565 -14.05664 -14.02243 -10.00860 -10.00298 -9.99355 -9.99034 -9.95818 -9.95686 -9.93457 -9.91757 -9.91702 -9.91603 -9.91553 -9.91507 -1.18991 -1.02865 -1.02046 -0.88171 -0.84452 -0.80259 -0.78111 -0.75085 -0.71578 -0.69195 -0.66534 -0.62068 -0.60475 -0.58997 -0.55995 -0.54010 -0.52004 -0.51343 -0.50888 -0.49034 -0.47783 -0.46227 -0.45953 -0.44976 -0.43263 -0.42100 -0.40849 -0.39371 -0.38670 -0.37432 -0.36616 -0.33892 -0.33360 -0.32269 -0.31439 -0.29073 -0.29000 -0.28462 -0.27622 -0.25889 -0.24642 -0.24521 -0.24001 -0.22776 -0.13781 -0.10266 -0.08123 -0.04901 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13260 0.85893 0.98267 0.91023 1.10551 1.19806 1.04674 0.26811 0.32361 0.35198 1.13260 0.85893 0.98173 0.91261 1.37754 0.92209 1.05074 0.43173 0.16419 0.35422 1.15935 0.83081 0.84778 0.71068 0.97218 0.99101 1.07839 0.08910 0.15364 0.39727 1.15997 0.83000 0.89960 0.84545 0.79259 1.11255 0.94103 -0.05398 0.23897 0.29657 1.15980 0.83021 0.88661 0.78314 0.94397 1.07467 0.88979 0.00333 0.23791 0.30256 1.15948 0.83052 0.90061 0.55411 1.01844 0.98026 0.99060 0.16299 0.05250 0.29207 1.17445 0.81395 0.78191 0.31156 0.92652 0.78956 0.83183 -0.06823 -0.02243 0.19828 1.17447 0.81383 0.78388 0.39853 0.94002 0.80999 0.79052 -0.09520 0.17871 0.23288 1.17430 0.81384 0.75564 0.44466 0.89134 0.94233 0.79995 -0.10327 -0.26892 0.21654 1.17434 0.81410 0.76004 0.53620 0.83604 0.98225 0.77798 0.10632 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-7746.9997 -831.8599 -107.2938 177.9949 -0.3334 70.5664 0.0831 -0.3381 0.0932 -1318.0795 -1298.5858 -181.0084 0.0835 -0.1423 -22.8368 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,13,11,10,9,12,7,8,5,4,3,6,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s1s2;s3s5;s4s5;s8;s3;s7;s6s10;s11s12;s9;s9;s14;s15;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286748 0.000000 4.719658 4.106134 0.000000 6.027235 5.085234 1.393156 0.000000 6.352792 6.246259 2.264654 2.345900 0.000000 1.291895 1.293379 3.697879 4.917171 5.592920 0.000000 4.999539 5.014062 1.438268 2.322013 1.353435 4.271516 0.000000 6.818114 6.225095 2.155547 1.382248 1.397819 5.848084 2.174526 0.000000 8.273254 7.558032 3.575264 2.492137 2.515671 7.271420 3.587259 1.466258 0.000000 3.618831 2.740948 1.366573 2.458787 3.570814 2.461395 2.474913 3.492915 4.864486 0.000000 4.173049 4.818420 2.453622 3.642853 2.551274 3.786757 1.422919 3.589120 4.970391 2.871677 0.000000 2.367180 2.374951 2.353045 3.681718 4.122051 1.474181 2.797341 4.460175 5.909805 1.396123 2.444239 0.000000 2.778996 3.671193 2.780597 4.162393 3.747891 2.511144 2.430020 4.519487 5.973877 2.479335 1.394584 1.432603 0.000000 8.953175 7.895344 4.267174 2.926510 3.801696 7.834977 4.670336 2.510406 1.421799 5.373585 6.091646 6.601345 6.924522 0.000000 9.178599 8.717333 4.628108 3.768843 2.924825 8.288297 4.236635 2.493847 1.420867 5.980935 5.466939 6.858976 6.661633 2.459186 0.000000 10.360573 9.281554 5.665803 4.334809 4.965763 9.243200 5.970919 3.796929 2.450558 6.781864 7.379713 8.006173 8.284556 1.408759 2.830723 0.000000 10.556108 9.988649 5.942241 4.941550 4.334254 9.629978 5.640003 3.786750 2.450673 7.271738 6.875514 8.219952 8.067569 2.831102 1.409511 2.451382 0.000000 11.093273 10.243630 6.379305 5.171893 5.183030 10.058978 6.379566 4.296924 2.830725 7.618778 7.720337 8.726806 8.790390 2.448993 2.448719 1.416228 1.415383 0.000000 4.008985 2.464794 2.123597 2.722990 4.384088 2.727628 3.448489 3.998139 5.214225 1.089813 3.960902 2.199423 3.486663 5.442119 6.469908 6.821137 7.664347 7.819022 0.000000 4.859287 5.802320 3.441876 4.492168 2.880404 4.687421 2.170531 4.153739 5.396060 3.962900 1.091579 3.450536 2.179880 6.648984 5.623119 7.845864 7.001311 8.001694 5.051775 0.000000 2.427239 3.983759 3.871042 5.254400 4.699146 2.699589 3.436307 5.572955 7.015141 3.446174 2.177957 2.176956 1.092072 8.003284 7.623847 9.354051 9.033338 9.815873 4.367866 2.549581 0.000000 8.492225 7.209328 3.971241 2.579046 4.117998 7.304501 4.700907 2.722774 2.177103 4.873393 6.106203 6.197880 6.738739 1.094659 3.446222 2.182596 3.925681 3.446313 4.746537 6.814685 7.830764 0.000000 8.898133 8.713598 4.621218 4.067002 2.549040 8.131033 3.899764 2.687220 2.170570 5.984772 4.945117 6.664546 6.244740 3.442599 1.094356 3.924874 2.188050 3.448817 6.635398 4.913203 7.122747 4.337221 0.000000 10.982608 9.716815 6.368326 4.988211 5.933102 9.810787 6.842467 4.679738 3.442874 7.367241 8.263729 8.661854 9.074521 2.172143 3.926008 1.095286 3.443869 2.180862 7.256975 8.801145 10.158479 2.514291 5.020153 0.000000 11.307765 10.889595 6.800323 5.904622 4.977864 10.449636 6.324444 4.664821 3.442846 8.153834 7.452015 9.009753 8.720421 3.926389 2.172926 3.444046 1.095289 2.180169 8.621383 7.430264 9.629407 5.020968 2.522870 4.349052 0.000000 12.186063 11.302022 7.469976 6.244880 6.254169 11.143689 7.468131 5.392545 3.926351 8.697945 8.798525 9.819213 9.882724 3.440549 3.440698 2.181417 2.181031 1.095627 8.864363 9.046688 10.904091 4.351980 4.356368 2.511846 2.511679 0.000000 1.5988441 0.1727603 0.1559134 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= 186 186 186 186 186 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 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= 7750 NPrTT= 40872 LenC2= 6610 LenP2D= 22165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.15D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -829.991568423896 -829.463104894920 0.528463528976 -830.119882477751 -0.656777582831 -830.299417326930 -0.179534849179 -830.337433622941 -0.038016296011 -830.367273229273 -0.029839606332 -830.368459261225 -0.001186031952 -830.369770158159 -0.001310896934 -830.369909447138 -0.000139288979 -830.369935318812 -0.000025871674 -830.369937279134 -0.000001960322 -830.370005382240 -0.000068103106 -830.370005503405 -0.000000121165 -830.370005538869 -0.000000035464 -830.370005635142 -0.000000096273 -830.370005662590 -0.000000027449 -830.370005666120 -0.000000003530 -830.370005666271 -0.000000000151 -830.370005666311 -0.000000000041 -830.370005666320 -0.000000000009 -830.370005666 20 8.273088692639e+02 -4.253722562735e+03 1.437118600648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28002916e+00 5.09693489e-01 -9.67832392e-05 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.076957302 0.064101613 -0.000012091 0.006027416 -0.098727798 0.000053925 0.006607991 0.013795711 -0.000015170 -0.007110218 -0.018136115 0.000026488 -0.010302757 -0.000745820 0.000016116 -0.070144376 0.025409052 -0.000062307 -0.000452868 -0.016507053 0.000010310 0.020286164 0.019991128 -0.000036437 0.013999234 -0.000805616 0.000002739 -0.008921151 -0.009410154 -0.000001382 -0.025540972 0.012446363 -0.000008675 -0.009040519 0.013009618 0.000015082 0.026272703 -0.008042768 0.000008038 0.004087808 -0.009748431 0.000003787 0.003662944 0.011816801 0.000001688 -0.001979230 -0.009990097 -0.000001008 -0.004614321 0.008546044 0.000000524 -0.012205233 -0.001254177 -0.000000632 -0.002098975 0.009354576 -0.000000401 0.001225698 -0.000960375 -0.000000353 -0.003253123 -0.002315770 0.000002967 0.002186959 -0.000212859 -0.000000347 0.002210194 -0.000600509 -0.000001039 -0.001517832 -0.003670998 -0.000001402 -0.002295877 0.003155378 0.000000266 -0.004046962 -0.000497744 -0.000000685 0.098727798 0.019658675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.386607306411 -830.386626950722 -0.000019644311 -830.386620655430 0.000006295292 -830.386628398846 -0.000007743416 -830.386629360370 -0.000000961524 -830.386629622100 -0.000000261730 -830.386629638461 -0.000000016361 -830.386629642092 -0.000000003631 -830.386629642309 -0.000000000217 -830.386629642331 -0.000000000022 -830.386629642335 -0.000000000004 -830.386629642 11 8.266521092507e+02 -4.239074926593e+03 1.430248527417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V -18.815182 -18.813913 -14.227879 -14.140206 -14.059355 -14.026079 -10.012902 -10.005576 -10.002956 -9.991383 -9.964088 -9.962188 -9.936883 -9.922646 -9.920888 -9.920215 -9.919830 -9.919414 -1.124110 -1.032940 -0.968972 -0.889130 -0.846128 -0.798439 -0.780624 -0.751673 -0.713907 -0.689048 -0.669114 -0.624233 -0.611334 -0.592804 -0.559357 -0.540071 -0.516574 -0.504800 -0.491510 -0.486971 -0.475353 -0.462746 -0.462378 -0.448453 -0.432402 -0.419347 -0.406103 -0.392614 -0.386475 -0.380724 -0.366445 -0.337203 -0.333988 -0.324473 -0.314799 -0.298960 -0.286734 -0.281877 -0.272011 -0.254527 -0.251221 -0.245578 -0.239348 -0.228813 -0.153420 -0.108867 -0.085958 -0.054256 -0.047726 0.005952 0.025444 0.046085 0.078726 0.085162 0.094784 0.100886 0.101962 0.110038 0.115253 0.122447 0.130462 0.138616 0.147122 0.153715 0.156376 0.166172 0.189804 0.199436 0.202099 0.214291 0.217442 0.222610 0.228263 0.238828 0.257646 0.262082 0.266165 0.271709 0.282273 0.287175 0.291043 0.298798 0.304555 0.319704 0.321554 0.328107 0.334695 0.340232 0.348010 0.356134 0.361939 0.370162 0.370686 0.377347 0.383958 0.385344 0.391091 0.397204 0.397275 0.412967 0.422858 0.459715 0.466210 0.466965 0.479824 0.483220 0.494101 0.501089 0.512966 0.522307 0.541465 0.546075 0.553838 0.557484 0.577310 0.590822 0.611684 0.616194 0.619042 0.623848 0.644955 0.653014 0.657247 0.674277 0.676205 0.709452 0.725017 0.735513 0.759514 0.791919 0.815630 0.846336 0.864553 0.889292 0.903109 0.917614 0.927674 0.947239 0.952041 0.954901 0.984660 0.994612 1.013944 1.042560 1.082148 1.119969 1.156394 1.169959 1.183081 1.245358 1.270663 1.287534 1.331615 1.361974 1.390082 1.474589 1.496243 1.530794 1.532938 1.725281 22.242031 22.366703 22.455299 22.491812 22.534907 22.545117 22.589218 22.600606 22.668661 22.675567 22.688924 22.764213 31.330908 31.387236 31.522797 31.552066 41.434877 41.535729 29.116870 29.116890 22.046852 22.043543 22.046886 22.045680 15.953477 15.953741 15.954316 15.952932 15.954704 15.954649 15.953539 15.956095 15.954352 15.955762 15.955143 15.954871 2.490636 1.882140 2.812105 1.903710 1.928102 1.637966 1.860371 1.798255 1.706894 1.617220 2.034019 1.679017 1.612908 1.918469 1.509277 1.790011 1.615209 2.116601 1.607538 1.610669 1.321961 1.361925 1.612876 2.166423 1.515950 1.511763 1.522669 1.378056 1.202287 1.477170 1.147377 1.252612 1.175993 1.471801 1.379149 1.993287 1.335890 2.452791 2.394257 2.362812 2.188673 1.481888 1.234226 1.382798 2.443182 1.665308 1.839760 1.690400 1.571309 1.826529 2.642909 2.000308 2.425908 1.963405 1.712285 1.785002 1.982428 1.726256 1.489544 1.166443 1.363547 2.153007 1.614543 1.574849 1.516942 1.783746 2.634328 1.020066 1.493387 1.533512 1.270560 1.763000 1.809674 1.420508 1.286062 1.518541 1.914250 1.562220 1.336229 1.338970 1.885471 1.857847 1.432472 1.391050 1.338527 2.704289 2.491111 1.642695 1.701488 1.440027 1.828603 1.546117 1.757169 2.433414 1.491220 2.259346 2.346148 1.981835 1.535905 1.979983 2.371840 2.134262 1.600093 2.341916 1.632902 2.516095 2.380173 2.204541 1.799912 2.372545 2.960321 2.420203 2.045978 2.133492 2.470820 2.548990 2.025794 3.183685 1.875486 2.293810 2.307088 2.326889 2.150627 2.451281 2.096503 2.652006 2.291322 2.497190 2.471881 2.319851 2.516623 2.392259 2.809688 2.848524 2.859146 2.834012 2.728140 2.829164 2.828815 2.900190 2.954011 2.860965 2.672879 3.014238 2.787278 2.650119 2.899374 2.629011 2.633658 3.372026 2.761690 3.062112 2.852222 3.831049 3.197217 2.929871 4.231996 4.625993 4.409016 5.340493 57.409817 57.407875 57.410162 57.410311 57.398915 57.405093 57.400845 57.398876 57.396084 57.393128 57.389419 57.380840 80.066663 80.088192 80.051005 80.067812 105.851608 105.838985 8.266521092507D+02 PT1757.100S 2018-03-14T22:47:23.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N C C C C C C C C C C C C H H H H H H H H -0.178411 -0.186378 -0.230201 -0.062759 -0.112011 0.058405 0.262604 -0.027637 0.333604 -0.290082 -0.295455 0.263241 -0.240522 -0.359548 -0.382331 -0.230863 -0.228398 -0.232653 0.324836 0.268382 0.293281 0.266917 0.276889 0.236080 0.236207 0.236805 0.00000 -14.02608 -10.01290 -10.00558 -10.00296 -9.99138 -9.96409 -9.96219 -9.93688 -9.92265 -9.92089 -9.92022 -9.91983 -9.91941 -1.12411 -1.03294 -0.96897 -0.88913 -0.84613 -0.79844 -0.78062 -0.75167 -0.71391 -0.68905 -0.66911 -0.62423 -0.61133 -0.59280 -0.55936 -0.54007 -0.51657 -0.50480 -0.49151 -0.48697 -0.47535 -0.46275 -0.46238 -0.44845 -0.43240 -0.41935 -0.40610 -0.39261 -0.38647 -0.38072 -0.36644 -0.33720 -0.33399 -0.32447 -0.31480 -0.29896 -0.28673 -0.28188 -0.27201 -0.25453 -0.25122 -0.24558 -0.23935 -0.22881 -0.15342 -0.10887 -0.08596 -0.05426 -0.04773 0.00595 0.02544 0.04608 0.07873 0.08516 0.09478 0.10089 0.10196 0.11004 0.11525 0.12245 0.13046 0.13862 0.14712 0.15372 0.15638 0.16617 0.18980 0.19944 0.20210 0.21429 0.21744 0.22261 0.22826 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51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|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|V|V|V -18.81518 -18.81391 -14.22788 -14.14021 -14.05935 -14.02608 -10.01290 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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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-5.9206672,5.8658675,0.0547996,8.5714573,-0.0001528,-0.0007195 C01 [X(C12H8N4O2)] -1.4398691 0.6116772 -0.0002428 @ -0.000302049 -0.000183572 0.000005451 -0.000083338 0.000476284 0.000004916 0.000053785 0.000006668 0.000020982 -0.000059924 -0.000050267 -0.000046233 0.000200326 0.000161507 -0.000026924 0.000172690 -0.000166466 -0.000017162 -0.000250664 -0.000095528 -0.000004397 0.000057987 -0.000277915 0.000053344 0.000002515 0.000034288 0.000000194 -0.000237164 0.000268797 0.000008277 0.000518045 0.000020727 -0.000000629 0.000389903 -0.000485671 0.000005065 -0.000539826 0.000317644 0.000002025 0.000105765 0.000032031 -0.000002513 0.000124314 -0.000009754 -0.000001785 -0.000038790 -0.000034018 0.000000862 -0.000027181 0.000048631 -0.000000216 -0.000021896 -0.000015368 0.000000255 -0.000009708 -0.000017740 -0.000001106 -0.000046410 -0.000005791 0.000000084 0.000076546 -0.000015886 -0.000000862 -0.000019224 -0.000026673 -0.000000175 -0.000037474 0.000015491 0.000000569 -0.000000176 -0.000019327 0.000000158 -0.000004115 0.000021301 0.000000100 -0.000023937 0.000000609 -0.000000281 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,13,11,10,9,12,7,8,5,4,3,6,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s1s2;s3s5;s4s5;s8;s3;s7;s6s10;s11s12;s9;s9;s14;s15;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000272196 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,13,11,10,9,12,7,8,5,4,3,6,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s1s2;s3s5;s4s5;s8;s3;s7;s6s10;s11s12;s9;s9;s14;s15;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7581.inp" -scrdir="/scratch/" chk=000272196-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 000272196 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000542 0.000155 0.001343 0.000445 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.343671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.7876738692 196 464 196 62 62 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,13,11,10,9,12,7,8,5,4,3,6,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s1s2;s3s5;s4s5;s8;s3;s7;s6s10;s11s12;s9;s9;s14;s15;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286748 0.000000 4.719658 4.106133 0.000000 6.027235 5.085234 1.393156 0.000000 6.352792 6.246258 2.264654 2.345900 0.000000 1.291895 1.293379 3.697879 4.917171 5.592920 0.000000 4.999538 5.014062 1.438268 2.322013 1.353436 4.271516 0.000000 6.818114 6.225095 2.155547 1.382248 1.397818 5.848084 2.174526 0.000000 8.273254 7.558032 3.575263 2.492137 2.515670 7.271420 3.587259 1.466258 0.000000 3.618831 2.740948 1.366573 2.458787 3.570813 2.461395 2.474912 3.492915 4.864486 0.000000 4.173049 4.818420 2.453622 3.642854 2.551274 3.786757 1.422920 3.589120 4.970391 2.871677 0.000000 2.367180 2.374952 2.353045 3.681718 4.122050 1.474182 2.797340 4.460174 5.909804 1.396122 2.444239 0.000000 2.778997 3.671193 2.780597 4.162393 3.747891 2.511144 2.430020 4.519486 5.973877 2.479334 1.394584 1.432603 0.000000 8.953175 7.895343 4.267174 2.926509 3.801696 7.834977 4.670336 2.510407 1.421800 5.373585 6.091647 6.601345 6.924522 0.000000 9.178599 8.717333 4.628108 3.768843 2.924825 8.288297 4.236635 2.493848 1.420868 5.980935 5.466940 6.858976 6.661633 2.459187 0.000000 10.360573 9.281553 5.665803 4.334809 4.965763 9.243200 5.970919 3.796929 2.450558 6.781864 7.379713 8.006172 8.284556 1.408759 2.830724 0.000000 10.556108 9.988649 5.942242 4.941551 4.334254 9.629978 5.640004 3.786751 2.450673 7.271738 6.875515 8.219952 8.067569 2.831103 1.409511 2.451382 0.000000 11.093272 10.243629 6.379305 5.171893 5.183029 10.058977 6.379566 4.296924 2.830725 7.618778 7.720337 8.726805 8.790390 2.448993 2.448719 1.416228 1.415383 0.000000 4.008986 2.464794 2.123597 2.722990 4.384088 2.727629 3.448488 3.998139 5.214224 1.089814 3.960903 2.199423 3.486663 5.442119 6.469909 6.821137 7.664347 7.819022 0.000000 4.859287 5.802320 3.441876 4.492168 2.880404 4.687421 2.170531 4.153739 5.396060 3.962900 1.091579 3.450535 2.179881 6.648984 5.623119 7.845863 7.001311 8.001693 5.051776 0.000000 2.427239 3.983759 3.871041 5.254400 4.699146 2.699589 3.436307 5.572955 7.015140 3.446173 2.177956 2.176956 1.092072 8.003283 7.623847 9.354051 9.033338 9.815872 4.367866 2.549581 0.000000 8.492225 7.209328 3.971242 2.579046 4.117998 7.304501 4.700908 2.722775 2.177103 4.873394 6.106204 6.197880 6.738739 1.094659 3.446222 2.182595 3.925682 3.446313 4.746537 6.814685 7.830764 0.000000 8.898134 8.713598 4.621218 4.067002 2.549040 8.131033 3.899764 2.687220 2.170569 5.984772 4.945118 6.664546 6.244740 3.442599 1.094356 3.924874 2.188050 3.448816 6.635398 4.913203 7.122747 4.337221 0.000000 10.982608 9.716814 6.368326 4.988211 5.933102 9.810787 6.842467 4.679739 3.442874 7.367241 8.263729 8.661854 9.074521 2.172143 3.926008 1.095286 3.443869 2.180863 7.256975 8.801145 10.158479 2.514291 5.020152 0.000000 11.307765 10.889595 6.800323 5.904622 4.977864 10.449636 6.324445 4.664822 3.442847 8.153834 7.452016 9.009753 8.720422 3.926390 2.172926 3.444046 1.095289 2.180168 8.621384 7.430264 9.629407 5.020968 2.522870 4.349052 0.000000 12.186062 11.302021 7.469976 6.244879 6.254169 11.143689 7.468131 5.392546 3.926352 8.697945 8.798525 9.819212 9.882724 3.440550 3.440697 2.181417 2.181030 1.095627 8.864363 9.046688 10.904091 4.351980 4.356367 2.511846 2.511678 0.000000 C12H8N4O2 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 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,14,15,13,11,10,9,12,7,8,5,4,3,6,1,2/E:(2,3)(4,5)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s1s2;s3s5;s4s5;s8;s3;s7;s6s10;s11s12;s9;s9;s14;s15;s16s17;s10;s11;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5988440 0.1727603 0.1559134 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= 7750 NPrTT= 40872 LenC2= 6610 LenP2D= 22165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.15D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -829.993991535123 -829.408844647591 0.585146887532 -830.120663437709 -0.711818790119 -830.306434744435 -0.185771306726 -830.355269649118 -0.048834904683 -830.383409895010 -0.028140245892 -830.385341803301 -0.001931908292 -830.386120315996 -0.000778512695 -830.386517722266 -0.000397406270 -830.386562021662 -0.000044299395 -830.386565832191 -0.000003810529 -830.386628406986 -0.000062574795 -830.386628234819 0.000000172168 -830.386628636332 -0.000000401513 -830.386628656777 -0.000000020445 -830.386628726876 -0.000000070099 -830.386628741528 -0.000000014651 -830.386628742041 -0.000000000513 -830.386628742113 -0.000000000072 -830.386628742110 0.000000000003 -830.386628742 20 8.266521101588e+02 -4.239074931555e+03 1.430248518785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201033. 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= 19306 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= 1.03D-14 1.23D-09 XBig12= 1.54D+03 2.75D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 4.76D+02 6.65D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.82D+00 1.38D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 2.31D-03 5.46D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 7.35D-07 1.04D-04. 22 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 7.26D-11 9.35D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 7.89D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.560 -4.391 165.235 0.023 0.018 61.493 759.929 -13.976 433.711 0.046 0.060 92.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1322.500S 2018-03-14T22:53:06.000+01:00 -18.81518 -18.81391 -14.22788 -14.14021 -14.05935 -14.02608 -10.01290 -10.00558 -10.00296 -9.99138 -9.96409 -9.96219 -9.93688 -9.92265 -9.92089 -9.92022 -9.91983 -9.91941 -1.12411 -1.03294 -0.96897 -0.88913 -0.84613 -0.79844 -0.78062 -0.75167 -0.71391 -0.68905 -0.66911 -0.62423 -0.61133 -0.59280 -0.55936 -0.54007 -0.51657 -0.50480 -0.49151 -0.48697 -0.47535 -0.46275 -0.46238 -0.44845 -0.43240 -0.41935 -0.40610 -0.39261 -0.38648 -0.38072 -0.36644 -0.33720 -0.33399 -0.32447 -0.31480 -0.29896 -0.28673 -0.28188 -0.27201 -0.25453 -0.25122 -0.24558 -0.23935 -0.22881 -0.15342 -0.10887 -0.08596 -0.05426 -0.04773 0.00595 0.02544 0.04608 0.07873 0.08516 0.09478 0.10089 0.10196 0.11004 0.11525 0.12245 0.13046 0.13862 0.14712 0.15372 0.15638 0.16617 0.18980 0.19944 0.20210 0.21429 0.21744 0.22261 0.22826 0.23883 0.25764 0.26208 0.26616 0.27171 0.28227 0.28717 0.29104 0.29880 0.30455 0.31970 0.32155 0.32811 0.33469 0.34023 0.34801 0.35613 0.36194 0.37016 0.37069 0.37735 0.38396 0.38534 0.39109 0.39720 0.39727 0.41297 0.42286 0.45972 0.46621 0.46697 0.47982 0.48322 0.49410 0.50109 0.51297 0.52231 0.54146 0.54607 0.55384 0.55748 0.57731 0.59082 0.61168 0.61619 0.61904 0.62385 0.64496 0.65301 0.65725 0.67428 0.67620 0.70945 0.72502 0.73551 0.75951 0.79192 0.81563 0.84633 0.86455 0.88929 0.90311 0.91761 0.92767 0.94724 0.95204 0.95490 0.98466 0.99461 1.01394 1.04256 1.08215 1.11997 1.15639 1.16996 1.18308 1.24536 1.27066 1.28753 1.33161 1.36197 1.39008 1.47459 1.49624 1.53079 1.53294 1.72528 22.24203 22.36670 22.45530 22.49181 22.53491 22.54512 22.58922 22.60061 22.66866 22.67557 22.68892 22.76421 31.33091 31.38724 31.52280 31.55207 41.43488 41.53573 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 O O N N N N C C C C C C C C C C C C H H H H H H H H -0.202616 -0.207082 -0.225024 -0.071425 -0.103959 0.039150 0.278652 -0.010921 0.311323 -0.300132 -0.304171 0.315022 -0.249797 -0.349650 -0.376184 -0.228787 -0.226831 -0.228805 0.332196 0.271266 0.298742 0.265161 0.274949 0.232688 0.232672 0.233565 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 18 O O N N N N C C C C C C C C C C C C -0.202616 -0.207082 -0.225024 -0.071425 -0.103959 0.039150 0.278652 -0.010921 0.311323 0.032063 -0.032906 0.315022 0.048945 -0.084488 -0.101235 0.003901 0.005840 0.004760 0.00000 1.44142375e+00 6.08000555e-01 2.42230967e-04 3.74560310e+02 -4.39073577e+00 1.65235374e+02 2.28407692e-02 1.76785986e-02 6.14927247e+01 -0.0007 -0.0005 -0.0002 1.0041 3.1867 3.2494 42.5068 49.8219 74.5257 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 42.5041 49.7632 74.5214 81.9196 122.8737 190.3780 202.0337 253.0232 279.2848 332.8015 337.4658 386.6089 403.3781 428.8666 487.9263 497.9198 549.1392 558.2725 596.7387 614.2727 669.5955 688.2185 690.3896 698.7235 707.1891 746.9197 759.4681 793.7657 817.3905 828.5729 863.0732 906.5629 909.0625 933.1434 950.2724 981.5030 989.3822 994.4042 1007.7964 1020.2362 1034.2971 1078.6495 1096.0807 1120.1842 1158.1670 1174.4149 1185.6569 1216.5036 1226.6226 1235.8202 1281.7033 1323.4388 1356.5767 1369.9061 1388.8346 1408.8748 1443.9864 1445.7258 1504.5695 1525.6872 1542.9271 1586.6840 1616.8643 1631.9740 3131.3054 3142.5650 3155.3110 3165.1278 3173.6021 3187.5070 3203.7724 3218.9547 5.2573 6.9720 7.9657 6.3418 7.4296 8.0077 5.5403 8.2909 6.5349 6.2389 5.7542 9.3897 2.8332 3.1034 9.5707 3.8170 7.0739 5.0561 7.0917 6.5175 7.4487 7.0607 6.4888 2.3750 2.7726 4.7894 9.6111 2.2266 5.4383 1.5093 1.2468 1.4370 8.0826 6.9827 1.4291 1.2976 6.2237 1.3836 1.3319 2.6181 2.7570 1.6353 2.5478 1.7471 7.4792 1.0569 1.1240 6.1112 3.2342 2.9046 1.8932 1.3980 3.6901 5.1998 8.8963 3.7007 2.3871 4.1198 4.1223 7.5809 6.4635 6.2385 6.2188 7.9991 1.0854 1.0888 1.0933 1.0963 1.1008 1.0892 1.0981 1.0952 0.0056 0.0102 0.0261 0.0251 0.0661 0.1710 0.1332 0.3127 0.3003 0.4071 0.3861 0.8269 0.2716 0.3363 1.3425 0.5576 1.2568 0.9284 1.4879 1.4490 1.9677 1.9704 1.8222 0.6832 0.8170 1.5743 3.2662 0.8266 2.1408 0.6105 0.5472 0.6958 3.9354 3.5823 0.7603 0.7365 3.5894 0.8061 0.7970 1.6056 1.7377 1.1210 1.8034 1.2917 5.9108 0.8589 0.9309 5.3285 2.8671 2.6137 1.8324 1.4427 4.0011 5.7493 10.1102 4.3279 2.9325 5.0733 5.4981 10.3968 9.0659 9.2537 9.5787 12.5522 6.2702 6.3353 6.4129 6.4706 6.5324 6.5200 6.6409 6.6862 0.1300 0.0682 0.5676 0.3058 5.8865 3.7109 1.3867 0.5560 0.7490 1.8908 1.3202 0.6700 0.0018 5.0565 3.5830 7.2903 0.2732 1.6683 0.3830 0.0857 26.5011 1.0323 33.7961 32.7985 32.4519 12.5247 12.9682 33.5954 3.8126 37.0430 0.0620 26.7393 12.8471 2.4853 5.7095 0.7700 1.2787 0.0036 0.4887 22.9792 0.4210 13.0417 14.4368 89.2293 1.9944 0.1047 42.1923 729.8425 77.7150 8.9753 20.0357 9.2165 83.4454 40.5143 0.9452 159.4633 21.9612 119.0564 38.3434 31.3882 40.8809 1.7032 104.7308 76.4061 0.1658 10.5551 19.5318 12.3641 27.2740 3.8680 2.0745 16.1985 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 0.31 0.00 0.00 0.16 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 -0.39 0.00 0.00 0.31 0.00 0.00 -0.22 0.00 0.00 0.51 0.00 0.00 0.24 0.00 0.00 0.38 0.00 0.00 -0.22 0.00 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