Gaussian 09 GINC-KIMIK2028 CBGUSER 000181770 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.1432999999999 0 1 AuxInfo=1/0/N:17,14,15,16,13,9,12,7,8,10,11,6,4,5,3,1,2/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:29O1O1NNNN2C3C3CC3C3C3CCCC2C2HHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31391.inp" -scrdir="/scratch/" chk=000181770.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181770 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 12 13 13 13 14 14 14 15 15 15 16 17 10 11 7 9 12 8 11 14 10 11 15 8 12 8 10 13 18 19 20 16 21 22 23 24 25 26 27 28 17 29 1.2161 1.2159 1.4054 1.4723 1.3899 1.3925 1.4293 1.4831 1.4362 1.4298 1.4896 1.3902 1.3724 1.4232 1.4451 1.543 1.1249 1.114 1.0834 1.4401 1.1188 1.1153 1.107 1.1048 1.1048 1.1038 1.1039 1.1065 1.2049 1.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 11 10 10 11 8 3 3 8 4 4 6 3 3 3 13 13 18 1 1 5 2 2 4 3 3 6 9 9 9 16 16 21 4 4 4 23 23 24 5 5 5 26 26 27 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 12 12 11 14 14 11 15 15 12 8 10 10 6 7 7 13 18 19 18 19 19 5 7 7 4 5 5 6 20 20 16 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 124.987 106.7882 128.1617 119.8401 120.2667 119.8925 126.3028 118.3391 115.3571 105.0471 105.7028 130.3906 123.8958 128.8953 120.6479 110.4567 110.7001 108.9608 109.4649 109.6289 110.8936 107.1052 120.5338 127.515 111.9511 120.7174 121.9261 117.3565 112.0023 124.2257 123.7685 110.616 109.7237 110.8879 110.012 110.0872 105.3898 110.139 110.1957 110.225 108.9642 108.9681 108.3066 110.3421 110.3766 109.9455 108.2563 108.9589 108.918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 A52 A53 13 16 13 16 16 17 16 17 17 29 17 29 19 28 19 28 -1 -1 -2 -2 180.3751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9019 180.1369 179.6846 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 9 9 12 12 7 7 7 12 12 12 7 7 9 9 11 11 14 14 8 8 14 14 8 8 8 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 12 12 8 8 3 3 10 10 3 3 8 8 3 3 3 18 18 18 19 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 8 8 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 8 10 8 10 13 18 19 13 18 19 6 20 6 20 6 7 6 7 2 5 2 5 23 24 25 23 24 25 1 7 1 7 2 4 2 4 26 27 28 26 27 28 4 7 3 20 4 6 4 6 1 5 1 5 16 21 22 16 21 22 16 21 22 -177.7728 3.4113 -0.4661 -179.282 100.5844 -20.0485 -136.8743 -76.1356 163.2316 46.4057 0.579 179.9228 177.7725 -2.8837 -179.6866 0.1627 0.0079 179.8572 -179.8787 0.1237 0.4257 -179.5719 -179.9688 59.7853 -59.6995 -0.2745 -120.5204 119.9948 179.27 -0.6258 -0.3326 179.7716 -179.8564 0.1412 -0.2434 179.7541 -120.4174 119.9712 -0.2087 59.937 -59.6744 -179.8543 179.9838 0.1221 -0.4342 -179.7816 -179.6565 0.2183 -0.7431 179.1317 -0.3444 179.5425 -178.9709 0.9159 172.6015 -65.8452 50.1678 -67.1637 54.3896 170.4025 50.8965 172.4499 -71.5372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 174 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= 7203 LenP2D= 23972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.46D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00330 0.00505 0.00593 0.01001 0.01040 0.01165 0.01274 0.01318 0.01479 0.01526 0.01616 0.01717 0.01790 0.01866 0.02091 0.02527 0.03567 0.04479 0.05322 0.05488 0.06021 0.06950 0.07317 0.07387 0.07554 0.07593 0.07835 0.09302 0.12787 0.15313 0.15939 0.15996 0.16000 0.16001 0.16005 0.16013 0.16062 0.16139 0.21892 0.22594 0.22877 0.23834 0.24603 0.24994 0.25001 0.25007 0.25018 0.25036 0.27021 0.27668 0.28433 0.31146 0.31657 0.32057 0.32176 0.32926 0.32988 0.33153 0.33161 0.33260 0.33265 0.33786 0.34401 0.35560 0.35757 0.35885 0.37700 0.38132 0.38497 0.40080 0.40881 0.42182 0.43239 0.45339 0.46014 0.46631 0.49611 0.74018 0.97222 1.01632 RFO step: Lambda=-4.01014100D-07. 1 2 3 0.00090219 0.00000103 0.00000000 0.00000136 0.00000122 0.00000122 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.40473 2.38655 2.65740 2.78936 2.62013 2.61843 2.67437 2.79020 2.71538 2.69833 2.80005 2.62466 2.56857 2.65667 2.72259 2.94022 2.08307 2.08521 2.05526 2.78116 2.08982 2.09191 2.07770 2.08375 2.08380 2.08254 2.08282 2.07791 2.33019 2.03107 2.21639 1.85265 2.21384 2.09013 2.10267 2.09037 2.21847 2.05521 2.00951 1.80970 1.83637 2.29388 2.15285 2.20482 2.12713 1.95121 1.95552 1.90347 1.87828 1.90389 1.92405 1.89766 2.13148 2.20799 1.94371 2.13493 2.11420 2.03406 1.97481 2.13701 2.17134 1.93889 1.89058 1.91148 1.91765 1.91848 1.88578 1.87775 1.92006 1.92011 1.92498 1.92491 1.89619 1.91975 1.92073 1.87380 1.88932 1.93114 1.92939 3.12400 3.13204 3.13463 3.12199 -3.12489 0.03099 -0.00835 -3.13565 1.23376 -0.87585 -2.93156 -1.87777 2.29581 0.24009 0.00797 3.14093 3.12457 -0.02566 -3.12924 0.00522 0.00621 3.14067 3.13700 -0.00505 0.00150 -3.14055 -3.13982 1.04592 -1.04242 -0.00437 -2.10182 2.09303 -3.13416 0.00436 0.00602 -3.13864 3.14125 0.00011 0.00104 -3.14011 -2.11733 2.08579 -0.01499 1.02302 -1.05704 3.12536 3.13332 -0.00175 -0.00392 -3.13667 -3.12894 0.00646 -0.00018 3.13523 -0.02403 3.12080 3.13407 -0.00428 3.02056 -1.15487 0.89802 -1.15326 0.95449 3.00738 0.92926 3.03701 -1.19328 -0.00008 0.00007 0.00005 0.00002 0.00001 -0.00002 0.00003 0.00001 0.00011 -0.00008 0.00001 0.00007 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00007 -0.00001 -0.00006 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00005 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00006 0.00000 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00006 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00014 0.00007 0.00007 -0.00005 -0.00006 -0.00001 -0.00013 0.00002 -0.00012 0.00004 0.00005 -0.00007 -0.00001 -0.00007 -0.00007 0.00014 -0.00013 0.00003 0.00002 0.00006 0.00000 -0.00008 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00011 0.00017 0.00008 0.00000 -0.00008 -0.00004 0.00004 0.00000 0.00006 -0.00002 -0.00004 0.00005 -0.00001 0.00004 -0.00004 -0.00007 0.00008 0.00000 0.00006 -0.00036 0.00011 -0.00007 0.00012 0.00016 0.00008 -0.00006 -0.00002 0.00009 -0.00005 -0.00003 -0.00003 0.00001 0.00003 0.00014 0.00019 -0.00016 0.00003 -0.00017 -0.00003 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00071 -0.00140 -0.00051 0.00021 0.00047 0.00061 -0.00005 0.00009 -0.00013 0.00017 0.00013 0.00049 0.00080 0.00075 -0.00052 -0.00004 -0.00103 -0.00055 -0.00105 -0.00026 -0.00072 0.00007 0.00032 0.00019 -0.00001 -0.00014 -0.00018 -0.00018 -0.00019 0.00015 0.00016 0.00014 0.00046 -0.00078 0.00042 -0.00082 0.00025 0.00038 0.00029 0.00042 -0.00011 -0.00010 -0.00011 -0.00015 -0.00014 -0.00014 -0.00016 -0.00088 0.00085 0.00037 -0.00009 0.00059 -0.00022 0.00047 -0.00078 0.00052 -0.00063 0.00068 -0.00032 -0.00007 -0.00009 -0.00080 -0.00054 -0.00056 -0.00058 -0.00033 -0.00035 -0.00014 0.00005 0.00003 0.00009 0.00008 -0.00010 0.00012 -0.00004 0.00055 -0.00026 -0.00001 0.00026 -0.00006 0.00003 -0.00013 -0.00021 0.00016 -0.00002 -0.00001 0.00004 -0.00003 0.00004 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00016 -0.00021 0.00031 -0.00006 -0.00018 -0.00011 0.00011 0.00000 -0.00006 -0.00008 0.00014 -0.00012 0.00002 -0.00002 -0.00001 -0.00016 0.00015 0.00002 -0.00005 0.00045 -0.00023 0.00022 -0.00020 -0.00019 -0.00026 0.00031 -0.00006 -0.00013 0.00003 0.00010 0.00014 -0.00017 0.00004 -0.00029 0.00003 0.00011 -0.00010 0.00005 0.00020 -0.00003 -0.00004 0.00001 0.00007 0.00006 -0.00007 0.00000 -0.00011 -0.00002 -0.00004 0.00009 0.00008 0.00080 0.00083 0.00090 -0.00038 -0.00203 -0.00131 0.00103 0.00175 0.00079 0.00024 0.00035 -0.00289 -0.00344 -0.00332 -0.00136 0.00008 0.00171 0.00315 0.00069 0.00072 0.00098 0.00102 0.00103 -0.00046 0.00074 -0.00076 -0.00024 -0.00028 -0.00017 0.00005 0.00001 0.00012 0.00142 -0.00090 0.00130 -0.00102 -0.00085 0.00062 -0.00074 0.00074 0.00041 0.00053 0.00051 0.00030 0.00042 0.00040 -0.00033 -0.00036 0.00106 -0.00041 -0.00046 -0.00043 -0.00111 -0.00108 -0.00218 0.00027 -0.00135 0.00111 0.00069 0.00042 0.00073 0.00137 0.00110 0.00141 0.00115 0.00087 0.00119 0.00000 0.00012 0.00010 0.00004 0.00003 -0.00011 0.00000 -0.00002 0.00043 -0.00022 0.00003 0.00018 -0.00007 -0.00004 -0.00020 -0.00007 0.00003 0.00001 0.00001 0.00010 -0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00005 -0.00004 0.00038 -0.00006 -0.00027 -0.00015 0.00015 0.00001 0.00000 -0.00010 0.00009 -0.00007 0.00002 0.00002 -0.00005 -0.00023 0.00022 0.00001 0.00001 0.00008 -0.00012 0.00014 -0.00009 -0.00004 -0.00018 0.00025 -0.00008 -0.00004 -0.00002 0.00006 0.00011 -0.00016 0.00006 -0.00014 0.00022 -0.00005 -0.00006 -0.00012 0.00016 -0.00006 -0.00001 0.00002 0.00006 0.00006 -0.00008 0.00003 -0.00009 0.00001 -0.00007 0.00006 0.00006 0.00009 -0.00057 0.00039 -0.00017 -0.00156 -0.00070 0.00098 0.00184 0.00066 0.00041 0.00048 -0.00240 -0.00264 -0.00258 -0.00188 0.00004 0.00067 0.00259 -0.00036 0.00046 0.00027 0.00109 0.00135 -0.00027 0.00073 -0.00090 -0.00043 -0.00046 -0.00037 0.00020 0.00017 0.00026 0.00188 -0.00168 0.00172 -0.00184 -0.00060 0.00100 -0.00045 0.00116 0.00030 0.00042 0.00040 0.00016 0.00028 0.00026 -0.00048 -0.00123 0.00192 -0.00005 -0.00055 0.00016 -0.00133 -0.00061 -0.00296 0.00079 -0.00197 0.00179 0.00037 0.00035 0.00064 0.00058 0.00056 0.00085 0.00057 0.00055 0.00084 2.40473 2.38666 2.65750 2.78940 2.62016 2.61832 2.67437 2.79018 2.71581 2.69811 2.80008 2.62484 2.56850 2.65663 2.72239 2.94016 2.08310 2.08522 2.05528 2.78126 2.08979 2.09188 2.07771 2.08375 2.08379 2.08255 2.08282 2.07790 2.33014 2.03103 2.21677 1.85260 2.21357 2.08998 2.10282 2.09038 2.21847 2.05511 2.00960 1.80963 1.83638 2.29390 2.15280 2.20459 2.12735 1.95122 1.95553 1.90355 1.87816 1.90403 1.92397 1.89763 2.13130 2.20824 1.94363 2.13489 2.11417 2.03412 1.97492 2.13685 2.17140 1.93874 1.89080 1.91143 1.91759 1.91837 1.88594 1.87769 1.92005 1.92013 1.92504 1.92498 1.89611 1.91978 1.92064 1.87381 1.88925 1.93120 1.92945 3.12408 3.13147 3.13502 3.12182 -3.12646 0.03028 -0.00737 -3.13381 1.23442 -0.87543 -2.93108 -1.88017 2.29317 0.23751 0.00610 3.14097 3.12524 -0.02307 -3.12961 0.00568 0.00647 -3.14143 3.13835 -0.00533 0.00223 -3.14145 -3.14024 1.04546 -1.04279 -0.00417 -2.10165 2.09329 -3.13228 0.00268 0.00774 -3.14049 3.14065 0.00111 0.00059 -3.13895 -2.11704 2.08621 -0.01459 1.02317 -1.05676 3.12562 3.13283 -0.00299 -0.00200 -3.13672 -3.12950 0.00662 -0.00150 3.13462 -0.02699 3.12159 3.13210 -0.00250 3.02093 -1.15453 0.89866 -1.15268 0.95504 3.00823 0.92983 3.03756 -1.19244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000027 0.003419 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.093565e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 9 12 13 13 13 14 14 14 15 15 15 16 17 10 11 7 9 12 8 11 14 10 11 15 8 12 8 10 13 18 19 20 16 21 22 23 24 25 26 27 28 17 29 1.2725 1.2629 1.4062 1.4761 1.3865 1.3856 1.4152 1.4765 1.4369 1.4279 1.4817 1.3889 1.3592 1.4058 1.4407 1.5559 1.1023 1.1034 1.0876 1.4717 1.1059 1.107 1.0995 1.1027 1.1027 1.102 1.1022 1.0996 1.2331 1.0748 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 7 9 8 8 11 10 10 11 8 3 3 8 4 4 6 3 3 3 13 13 18 1 1 5 2 2 4 3 3 6 9 9 9 16 16 21 4 4 4 23 23 24 5 5 5 26 26 27 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 12 12 11 14 14 11 15 15 12 8 10 10 6 7 7 13 18 19 18 19 19 5 7 7 4 5 5 6 20 20 16 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 126.9897 106.1492 126.8438 119.7559 120.4739 119.7693 127.1088 117.7548 115.1364 103.688 105.216 131.4298 123.3491 126.3271 121.8755 111.7963 112.0431 109.0609 107.6174 109.0848 110.2402 108.7281 122.1248 126.5083 111.3666 122.3225 121.1345 116.5429 113.1482 122.4414 124.4084 111.09 108.3222 109.5196 109.8735 109.9209 108.0473 107.587 110.0113 110.014 110.2931 110.2893 108.6436 109.9937 110.0498 107.3605 108.2499 110.6462 110.5458 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 13 16 13 16 17 16 17 29 17 19 28 19 -1 -1 -2 178.9918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4528 179.6011 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 9 9 12 12 7 7 7 12 12 12 7 7 9 9 11 11 14 14 8 8 14 14 8 8 8 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 12 12 8 8 3 3 10 10 3 3 8 8 3 3 3 18 18 18 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 9 9 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 15 15 8 8 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 8 10 8 10 13 18 19 13 18 19 6 20 6 20 6 7 6 7 2 5 2 5 23 24 25 23 24 25 1 7 1 7 2 4 2 4 26 27 28 26 27 28 4 7 3 20 4 6 4 6 1 5 1 5 16 21 22 16 21 22 16 21 -179.0433 1.7754 -0.4782 -179.6595 70.6893 -50.1822 -167.9662 -107.5884 131.5401 13.7561 0.4569 179.9619 179.0247 -1.4703 -179.2925 0.2989 0.3556 -180.053 179.7366 -0.2896 0.086 -179.9402 -179.8984 59.9265 -59.7263 -0.2503 -120.4254 119.9217 -179.5744 0.2497 0.3449 -179.8311 179.9803 0.0062 0.0593 -179.9148 -121.3144 119.507 -0.8591 58.6145 -60.5642 179.0698 179.5258 -0.1005 -0.2244 -179.7181 -179.2753 0.3702 -0.0101 179.6354 -1.3765 178.8088 179.5692 -0.2454 173.0654 -66.1694 51.4527 -66.0769 54.6882 172.3104 53.2429 174.0081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,13,9,12,7,8,10,11,6,4,5,3,1,2/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:29O1O1NNNN2C3C3CC3C3C3CCCC2C2HHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621122 0.000000 3.098178 5.417291 0.000000 4.153392 2.301403 3.581169 0.000000 2.305698 2.315460 3.760277 2.442385 0.000000 4.699323 4.801345 2.290056 2.510550 4.155016 0.000000 2.389046 4.045050 1.405420 2.446469 2.388040 2.311145 0.000000 3.671708 3.549917 2.254670 1.392498 2.779863 1.390225 1.423239 0.000000 3.126535 6.552741 1.472295 4.945348 4.583286 3.717520 2.552600 3.684742 0.000000 1.216083 3.652116 2.587595 2.939033 1.436216 3.692069 1.445103 2.531391 3.188524 0.000000 3.640310 1.215870 4.204049 1.429257 1.429803 3.775005 2.829226 2.441811 5.344276 2.557072 0.000000 4.393104 5.732674 1.389864 3.559869 4.556891 1.372380 2.243950 2.192440 2.574512 3.665580 4.585848 0.000000 3.872541 7.287954 2.480861 5.711054 5.355273 4.421549 3.463008 4.485362 1.543036 4.021673 6.110125 3.285722 0.000000 5.636311 2.799805 4.735911 1.483057 3.809750 3.019476 3.806289 2.494052 6.178228 4.422044 2.520915 4.334172 6.887636 0.000000 2.773727 2.728888 5.071464 3.776785 1.489641 5.644641 3.772468 4.267913 5.653518 2.512547 2.467318 5.994294 6.351842 4.987985 0.000000 4.683635 8.564393 3.742058 7.085007 6.500097 5.777897 4.747477 5.860535 2.453506 5.114218 7.393888 4.553069 1.440103 8.297240 7.335689 0.000000 5.564016 9.669175 4.876491 8.253402 7.538014 6.940283 5.879968 7.032802 3.503508 6.141701 8.508101 5.679009 2.644969 9.484904 8.264161 1.204882 0.000000 2.343025 6.369541 2.123500 5.102609 4.204064 4.385439 2.673013 4.020581 1.124881 2.773087 5.206725 3.438570 2.193735 6.465733 5.048618 2.779556 3.657983 0.000000 4.006363 7.346682 2.121706 5.628728 5.447417 4.100523 3.348632 4.316058 1.113971 4.079537 6.138620 2.831389 2.201800 6.763418 6.530698 2.668339 3.498937 1.800950 0.000000 5.288470 6.788016 2.190730 4.571670 5.631153 2.170258 3.287578 3.238255 2.921138 4.675434 5.656628 1.083388 3.428813 5.185931 7.055674 4.517104 5.554000 3.945158 2.848816 0.000000 3.466161 6.795681 2.788808 5.453083 4.869073 4.591622 3.349508 4.398764 2.190384 3.647567 5.680063 3.705381 1.118763 6.677225 5.749424 2.104338 3.203522 2.493040 3.120539 4.075206 0.000000 4.716039 7.561993 2.683478 5.773554 5.860135 4.139913 3.785169 4.501479 2.202695 4.629173 6.392715 2.999203 1.115252 6.772295 6.993654 2.102592 3.202771 3.124247 2.635896 2.899031 1.776980 0.000000 6.097946 2.346327 5.659068 2.134354 4.007231 4.102689 4.580767 3.407536 7.060726 4.918179 2.584246 5.386986 7.768823 1.107018 4.921203 9.169323 10.350622 7.232263 7.697613 6.272830 7.461452 7.721604 0.000000 6.116945 3.561691 4.901410 2.133371 4.444570 3.002741 4.147426 2.802212 6.342740 4.916128 3.248863 4.323594 6.837711 1.104778 5.661070 8.274156 9.477264 6.770603 6.951491 5.064427 6.602712 6.567276 1.800257 0.000000 6.104903 3.560509 4.897451 2.133779 4.439010 3.001923 4.146227 2.802115 6.351443 4.908657 3.246088 4.322807 7.209254 1.104830 5.653137 8.584965 9.752201 6.691721 6.769620 5.062202 7.160990 7.058728 1.800342 1.791079 0.000000 3.538718 2.713968 5.714900 4.100006 2.140241 6.120329 4.400588 4.749292 6.337687 3.243835 2.753068 6.563495 6.836444 5.159158 1.103816 7.851736 8.793731 5.804380 7.293777 7.627977 6.098051 7.412889 4.952588 5.708487 5.975048 0.000000 3.531327 2.713798 5.712424 4.096878 2.140705 6.115385 4.401522 4.746778 6.349866 3.241522 2.751692 6.560379 7.210994 5.152308 1.103857 8.182972 9.094613 5.718909 7.123408 7.623217 6.702380 7.852132 4.945784 5.975096 5.692814 1.788943 0.000000 2.299448 3.818101 5.113066 4.576594 2.137287 6.109251 3.985483 4.794772 5.403520 2.558683 3.403928 6.221686 6.053809 5.900129 1.106522 6.862465 7.684409 4.631612 6.273772 7.233023 5.442616 6.834103 5.941651 6.532356 6.523060 1.799011 1.798586 0.000000 6.403196 10.633566 5.872602 9.263034 8.462978 7.948176 6.871115 8.046272 4.467647 7.067361 9.481080 6.667850 3.678311 10.506892 9.111228 2.238239 1.033362 4.532987 4.354928 6.491300 4.191678 4.192741 11.367762 10.509585 10.760590 9.647037 9.925743 8.461614 0.000000 0.8873969 0.2913473 0.2266473 -14.01550 -10.04318 -10.02501 -9.98884 -9.98288 -9.96689 -9.95755 -9.94408 -9.93492 -9.92917 -9.91999 -9.90506 -1.00732 -0.99112 -0.96562 -0.89790 -0.86215 -0.83636 -0.75357 -0.72509 -0.68178 -0.66940 -0.65183 -0.62758 -0.60404 -0.58808 -0.55329 -0.52833 -0.50006 -0.49086 -0.46910 -0.45518 -0.44371 -0.43722 -0.42937 -0.41440 -0.41133 -0.40770 -0.39948 -0.38490 -0.37925 -0.37779 -0.35889 -0.35547 -0.35373 -0.34978 -0.34312 -0.29356 -0.25943 -0.25375 -0.25090 -0.24980 -0.24353 -0.23770 -0.22292 -0.20016 -0.07671 -0.02520 -0.01880 0.00271 0.00628 0.05895 0.06837 0.07097 0.07409 0.08007 0.08875 0.09888 0.10717 0.10820 0.11270 0.12038 0.13087 0.13770 0.15079 0.15900 0.16785 0.16975 0.17412 0.17554 0.17949 0.18978 0.19965 0.20296 0.20735 0.22191 0.22633 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-0.03442 0.24242 1.17428 0.81409 0.76381 0.32090 0.86181 0.88617 0.84241 -0.01554 0.06077 0.20646 1.17432 0.81423 0.73321 0.67895 0.77282 0.95594 0.90456 0.06093 0.19879 0.11180 1.17441 0.81395 0.78968 0.16292 0.84134 0.91831 0.78232 0.06676 0.09974 0.15290 1.17439 0.81440 0.78728 0.14415 0.87206 0.84634 0.80820 0.06429 0.12189 0.15439 1.17440 0.81422 0.77774 0.43689 0.89702 0.84693 0.82491 0.11895 0.10654 0.21793 1.17421 0.81424 0.72830 0.64568 0.86992 0.94295 0.89363 0.09497 0.22628 0.11752 1.17424 0.81438 0.73408 0.71087 0.86997 0.85992 0.95867 0.15705 0.12189 0.21234 1.17424 0.81437 0.73366 0.70525 0.96560 0.75668 0.96426 0.18234 0.08946 0.22040 1.17452 0.81393 0.75962 0.23704 0.94161 0.81595 0.80868 -0.06045 0.12319 0.14871 1.17449 0.81403 0.74168 0.52360 0.97383 0.82221 0.79674 0.17338 0.23584 0.24176 0.49502 0.21472 0.50789 0.24954 0.51161 0.21316 0.50015 0.24153 0.50402 0.25092 0.50071 0.23001 0.50864 0.24426 0.50856 0.24383 0.50816 0.24145 0.50811 0.24099 0.50147 0.22972 0.51770 0.19172 -2.4196 1.5448 -0.1074 2.8727 -98.6474 -100.5951 -98.0553 -1.6979 0.5859 -0.7438 0.4518 -1.4958 1.0439 -1.6979 0.5859 -0.7438 -100.8905 -19.7866 0.7169 11.6827 23.5121 -16.0389 4.4594 -0.1223 1.5004 6.8779 -4259.0011 -1487.3382 -206.2001 340.4569 39.8132 -59.8714 -37.2272 4.4323 -26.1324 -928.3782 -807.0377 -280.0178 16.3529 2.0132 10.0042 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 0 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,13,9,12,7,8,10,11,6,4,5,3,1,2/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:29O1O1NNNN2C3C3CC3C3C3CCCC2C2HHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716951 0.000000 3.128579 5.461557 0.000000 4.201282 2.347133 3.563997 0.000000 2.372497 2.344907 3.755408 2.418214 0.000000 4.737504 4.815452 2.291644 2.475705 4.121612 0.000000 2.424157 4.093049 1.406236 2.440015 2.376748 2.314198 0.000000 3.694908 3.587711 2.234199 1.385613 2.742002 1.388911 1.405848 0.000000 3.194642 6.638993 1.476068 4.952496 4.635456 3.712538 2.579546 3.677216 0.000000 1.272529 3.694423 2.595080 2.929707 1.436916 3.684985 1.440733 2.505805 3.249371 0.000000 3.709941 1.262905 4.200400 1.415216 1.427893 3.739464 2.830607 2.422646 5.384209 2.565031 0.000000 4.417818 5.743557 1.386513 3.513756 4.522231 1.359231 2.232607 2.161028 2.560392 3.654310 4.547238 0.000000 3.294528 7.045906 2.514648 5.575982 4.965322 4.590087 3.273455 4.420808 1.555900 3.609397 5.841989 3.555046 0.000000 5.677790 2.831705 4.700962 1.476510 3.783218 2.961197 3.789343 2.484978 6.158802 4.406102 2.501582 4.265728 6.824308 0.000000 2.813343 2.722755 5.060867 3.746107 1.481721 5.603317 3.751058 4.222436 5.709835 2.498645 2.455972 5.954566 5.857456 4.957512 0.000000 4.271570 8.421187 3.801844 7.017243 6.247225 5.935670 4.656960 5.844737 2.496946 4.859854 7.229549 4.778670 1.471726 8.276410 6.984045 0.000000 5.269367 9.595236 4.952993 8.230322 7.375484 7.095587 5.845244 7.048646 3.563512 5.983772 8.413030 5.884157 2.704694 9.494613 8.015822 1.233082 0.000000 2.807250 6.663671 2.111064 5.223217 4.531822 4.328037 2.835894 4.072092 1.102311 3.130862 5.448942 3.311384 2.181161 6.517296 5.433835 2.791596 3.685898 0.000000 4.278689 7.512881 2.093393 5.643297 5.627508 3.978027 3.425400 4.290748 1.103448 4.281705 6.251013 2.654711 2.196892 6.706115 6.761090 2.709816 3.562475 1.792699 0.000000 5.301703 6.804524 2.173282 4.533739 5.599431 2.168206 3.274337 3.217043 2.867293 4.662650 5.623257 1.087599 3.847902 5.125024 7.018495 4.852482 5.839008 3.704451 2.523226 0.000000 2.483091 6.428042 2.802279 5.279016 4.266723 4.809599 3.067040 4.319005 2.173848 2.978731 5.292086 4.010635 1.105886 6.623162 4.979691 2.120265 3.255527 2.459383 3.091675 4.541060 0.000000 4.003795 7.148008 2.707499 5.539221 5.284035 4.370261 3.497388 4.383011 2.190262 4.061120 5.962642 3.397276 1.106992 6.648003 6.281934 2.121701 3.256175 3.091079 2.586269 3.589219 1.790793 0.000000 6.101694 2.316927 5.599119 2.090438 3.938289 4.030022 4.530449 3.366763 7.021511 4.862495 2.517860 5.301055 7.617307 1.099469 4.848599 9.073247 10.294430 7.295909 7.650427 6.198134 7.291834 7.480876 0.000000 6.142046 3.590315 4.859220 2.123739 4.410930 2.943310 4.123892 2.792053 6.312123 4.890055 3.226069 4.251812 6.836728 1.102674 5.622840 8.294666 9.517694 6.837528 6.791569 5.000383 6.708866 6.483889 1.807117 0.000000 6.143301 3.586003 4.850995 2.123791 4.408390 2.936486 4.122535 2.790766 6.308911 4.889157 3.223116 4.243262 7.185374 1.102698 5.619676 8.593154 9.781643 6.626360 6.724943 4.988386 7.104016 7.058383 1.807095 1.791436 0.000000 3.579293 2.673531 5.707267 4.056174 2.127585 6.069850 4.380427 4.698427 6.405407 3.232257 2.725000 6.520926 6.364345 5.111301 1.102035 7.517218 8.562505 6.254533 7.468160 7.589617 5.435156 6.653315 4.860555 5.654642 5.924759 0.000000 3.564244 2.699998 5.689401 4.067926 2.128401 6.066480 4.372537 4.699392 6.385430 3.221869 2.740301 6.508739 6.718127 5.128089 1.102180 7.822803 8.830619 6.004647 7.391024 7.573648 5.896295 7.197130 4.883786 5.945332 5.663612 1.786069 0.000000 2.266563 3.801304 5.054034 4.508531 2.092098 6.026501 3.911295 4.701573 5.418509 2.488963 3.365131 6.139206 5.438911 5.835884 1.099581 6.401672 7.341283 5.020593 6.498602 7.151113 4.487541 5.999470 5.843482 6.454700 6.456576 1.810551 1.809572 0.000000 6.205054 10.627437 5.986683 9.292704 8.380539 8.128538 6.894921 8.107184 4.566428 6.991771 9.453621 6.888678 3.779462 10.560818 8.952192 2.307811 1.074796 4.598850 4.461335 6.772761 4.285748 4.289954 11.361500 10.587230 10.828793 9.504683 9.747514 8.218199 0.000000 0.8707874 0.3003957 0.2303753 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 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 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 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 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 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= 7225 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.45D-03 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -794.426974246292 -794.099949182840 0.327025063452 -794.687687668632 -0.587738485791 -794.744938751886 -0.057251083254 -794.760288991336 -0.015350239450 -794.768451085734 -0.008162094399 -794.769233281685 -0.000782195951 -794.769287010683 -0.000053728998 -794.769296291975 -0.000009281292 -794.769275424196 0.000020867779 -794.769274233597 0.000001190599 -794.769275816662 -0.000001583066 -794.769275789172 0.000000027490 -794.769275827618 -0.000000038446 -794.769275830357 -0.000000002739 -794.769275830478 -0.000000000121 -794.769275830516 -0.000000000038 -794.769275831 17 7.914497738687e+02 -4.201522249060e+03 1.441217930258e+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= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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. -9.51928636e-01 6.07766704e-01 -4.22542732e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.055562830 -0.055534749 -0.013794678 0.062323093 -0.021734534 0.008939552 0.005067790 -0.000184933 -0.002138097 -0.004473749 0.004879021 -0.000654885 0.004992236 0.003145421 0.001020981 -0.002220806 0.002499833 0.000208816 0.010797322 0.010538157 0.002768149 -0.014904138 -0.012616223 -0.003164750 -0.001157338 -0.006514659 -0.012300695 0.044779731 0.046754010 0.011288527 -0.052335257 0.021200384 -0.007231773 0.016514770 -0.008658433 0.001624879 0.015360146 0.003862774 0.013792694 0.002547197 0.000563126 0.000501565 -0.000704140 -0.001775700 -0.000244342 0.030168752 0.010300332 0.009165011 -0.019940534 -0.006433217 -0.004182837 0.000538298 0.013010147 0.005761165 0.002576680 -0.000790690 0.005818037 -0.002658902 0.000901886 -0.000692057 -0.001818267 0.003368169 -0.005834263 0.000291988 -0.002840832 -0.004122790 -0.006631971 -0.002233108 -0.001227509 -0.001084629 -0.000735059 -0.000812424 -0.001324000 -0.000879028 0.000322796 0.000512477 0.001811690 -0.000497636 0.000224298 0.001697757 0.000875393 0.000414179 0.007290986 0.000595352 -0.032292396 -0.010892531 -0.005784181 0.062323093 0.016364153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -794.783919880814 -794.783963406286 -0.000043525472 -794.783961234347 0.000002171939 -794.783963936653 -0.000002702306 -794.783963982589 -0.000000045936 -794.783964012006 -0.000000029417 -794.783964014811 -0.000000002805 -794.783964015100 -0.000000000289 -794.783964015106 -0.000000000006 -794.783964015135 -0.000000000029 -794.783964015 10 7.911013993150e+02 -4.205087993430e+03 1.443129758125e+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= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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. (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 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 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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 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 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 1.13252 0.85918 0.97032 0.87207 1.15171 1.17070 1.05348 0.34410 0.33330 0.39554 1.13252 0.85919 0.97236 0.85980 1.04542 1.27144 1.06540 0.24851 0.41290 0.39765 1.15923 0.83094 0.83227 0.71583 0.98643 0.98216 1.10893 0.08283 0.06084 0.39632 1.15913 0.83109 0.82221 0.70284 0.97676 0.96539 1.16102 0.06370 0.06077 0.40475 1.15926 0.83098 0.82662 0.72462 0.96181 0.96561 1.13719 0.06340 0.12717 0.42965 1.15981 0.83025 0.88804 0.77009 0.95772 1.05254 0.89896 0.02040 0.20835 0.30129 1.17412 0.81406 0.74518 0.34420 0.82738 0.91395 0.91858 -0.07255 -0.05305 0.23515 1.17425 0.81405 0.76456 0.32144 0.86773 0.88941 0.84630 -0.00634 0.05962 0.20375 1.17433 0.81423 0.73841 0.65384 0.76186 0.95253 0.91846 0.06973 0.15672 0.12840 1.17448 0.81398 0.78681 0.20169 0.82915 0.90734 0.77255 0.05263 0.10151 0.16606 1.17443 0.81441 0.78662 0.15680 0.86118 0.83997 0.80374 0.06195 0.12756 0.16268 1.17440 0.81419 0.77983 0.43010 0.89713 0.85380 0.82030 0.12962 0.10411 0.21191 1.17422 0.81423 0.72791 0.65919 0.86255 0.94957 0.88723 0.10317 0.20156 0.11888 1.17423 0.81436 0.73603 0.70986 0.86093 0.87063 0.96357 0.14793 0.11926 0.21312 1.17424 0.81434 0.73560 0.70479 0.97803 0.74838 0.96624 0.17914 0.08060 0.22013 1.17457 0.81399 0.75950 0.28535 0.93147 0.79942 0.79829 -0.07688 0.14102 0.16056 1.17453 0.81411 0.74013 0.55506 0.96050 0.80682 0.78542 0.15762 0.24705 0.24956 0.50846 0.22321 0.51244 0.26169 0.51056 0.21889 0.50103 0.20342 0.50608 0.25818 0.50322 0.22565 0.50901 0.24275 0.50892 0.24222 0.50827 0.23982 0.50834 0.23963 0.50404 0.22749 0.49836 0.22383 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 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.282906 -0.265183 -0.155772 -0.147650 -0.226324 -0.087445 0.152961 0.065240 -0.368511 0.193802 0.210668 -0.215386 -0.498501 -0.609912 -0.601479 0.212708 -0.490804 0.268332 0.225870 0.270543 0.295547 0.235736 0.271137 0.248245 0.248862 0.251902 0.252031 0.268476 0.277813 0.00000 -8.97047080e-01 8.66134635e-01 -1.43596334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2801 2.2015 -0.3650 3.1904 -100.6201 -100.8098 -98.2685 -2.2621 1.0309 -0.9125 -0.7206 -0.9103 1.6310 -2.2621 1.0309 -0.9125 -107.0454 -15.4473 -1.7788 9.0355 29.5256 -19.5593 5.2855 0.0648 0.3850 7.5601 -4099.2155 -1521.0732 -199.7428 268.1745 11.6596 -135.1475 11.5662 -14.3638 29.8202 -933.7219 -796.0381 -283.4979 27.5644 2.9396 -14.0890 0 -794.783964 6.941E-9 6.318E-5 -0.5357842,-0.6767968,1.212581,-1.6818087,0.7664319,-0.678389 C01 [X(C11H12N4O2)] -0.8970471 0.8661346 -0.1435963 @ 0.000071557 0.000023272 0.000109013 0.000064327 -0.000007572 0.000033955 -0.000035739 -0.000035976 0.000148025 -0.000014685 0.000063001 0.000003141 0.000170888 0.000017242 0.000084412 -0.000068229 0.000052186 0.000129545 0.000014899 -0.000000055 0.000124690 0.000085754 -0.000115324 -0.000100367 -0.000034806 0.000006200 -0.000010558 -0.000142860 0.000032207 -0.000296322 -0.000141014 -0.000067785 -0.000075896 0.000047475 0.000025242 -0.000183856 0.000025109 0.000016442 0.000033615 0.000008746 -0.000009911 0.000012910 -0.000026178 -0.000012601 0.000017230 -0.000031852 0.000013236 -0.000033614 0.000003815 -0.000032516 -0.000016255 0.000015219 0.000014711 0.000000118 -0.000006932 0.000013416 -0.000017406 -0.000010299 -0.000002373 0.000012395 -0.000010335 -0.000012041 0.000011408 -0.000013361 -0.000008090 -0.000013409 0.000001862 -0.000000773 0.000001325 -0.000001715 0.000004790 -0.000000661 0.000001764 0.000003445 0.000003418 0.000004508 -0.000009276 -0.000001649 0.000004534 0.000007129 0.000003116 -0.000000347 -0.000002647 -0.000001299 0.000017892 0.000024420 0.000022974 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,13,9,12,7,8,10,11,6,4,5,3,1,2/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:29O1O1NNNN2C3C3CC3C3C3CCCC2C2HHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000181770 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:17,14,15,16,13,9,12,7,8,10,11,6,4,5,3,1,2/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:29O1O1NNNN2C3C3CC3C3C3CCCC2C2HHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4740.inp" -scrdir="/scratch/" chk=000181770-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000181770 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000307 0.000065 0.016815 0.005433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.546149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.0729092927 194 456 194 61 61 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 0 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,13,9,12,7,8,10,11,6,4,5,3,1,2/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:29O1O1NNNN2C3C3CC3C3C3CCCC2C2HHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716951 0.000000 3.128578 5.461556 0.000000 4.201282 2.347133 3.563998 0.000000 2.372498 2.344906 3.755408 2.418213 0.000000 4.737504 4.815452 2.291644 2.475706 4.121612 0.000000 2.424157 4.093049 1.406236 2.440015 2.376748 2.314198 0.000000 3.694908 3.587710 2.234199 1.385613 2.742001 1.388912 1.405848 0.000000 3.194642 6.638993 1.476068 4.952496 4.635456 3.712538 2.579546 3.677216 0.000000 1.272529 3.694423 2.595080 2.929707 1.436916 3.684985 1.440733 2.505805 3.249371 0.000000 3.709942 1.262905 4.200400 1.415216 1.427892 3.739464 2.830607 2.422646 5.384209 2.565032 0.000000 4.417817 5.743557 1.386514 3.513757 4.522231 1.359230 2.232607 2.161028 2.560393 3.654310 4.547238 0.000000 3.294527 7.045906 2.514648 5.575983 4.965322 4.590087 3.273455 4.420808 1.555900 3.609396 5.841989 3.555046 0.000000 5.677790 2.831704 4.700962 1.476509 3.783217 2.961197 3.789342 2.484978 6.158802 4.406101 2.501581 4.265727 6.824308 0.000000 2.813343 2.722755 5.060867 3.746107 1.481721 5.603316 3.751057 4.222435 5.709834 2.498644 2.455971 5.954565 5.857455 4.957511 0.000000 4.271570 8.421187 3.801844 7.017243 6.247225 5.935670 4.656960 5.844737 2.496947 4.859854 7.229550 4.778670 1.471726 8.276410 6.984044 0.000000 5.269366 9.595235 4.952992 8.230322 7.375484 7.095587 5.845244 7.048646 3.563512 5.983772 8.413030 5.884158 2.704694 9.494612 8.015821 1.233082 0.000000 2.807250 6.663671 2.111064 5.223218 4.531822 4.328037 2.835894 4.072092 1.102310 3.130863 5.448942 3.311385 2.181161 6.517296 5.433835 2.791596 3.685898 0.000000 4.278689 7.512880 2.093392 5.643297 5.627508 3.978027 3.425400 4.290748 1.103448 4.281705 6.251014 2.654712 2.196893 6.706115 6.761090 2.709817 3.562476 1.792699 0.000000 5.301703 6.804523 2.173282 4.533739 5.599431 2.168205 3.274336 3.217043 2.867293 4.662649 5.623257 1.087599 3.847903 5.125024 7.018494 4.852482 5.839008 3.704451 2.523225 0.000000 2.483091 6.428042 2.802278 5.279017 4.266723 4.809600 3.067041 4.319005 2.173848 2.978731 5.292087 4.010636 1.105886 6.623162 4.979690 2.120265 3.255526 2.459382 3.091675 4.541060 0.000000 4.003795 7.148008 2.707499 5.539221 5.284036 4.370261 3.497389 4.383011 2.190262 4.061120 5.962643 3.397276 1.106993 6.648002 6.281933 2.121702 3.256175 3.091079 2.586270 3.589219 1.790793 0.000000 6.101694 2.316927 5.599119 2.090437 3.938288 4.030022 4.530448 3.366763 7.021511 4.862494 2.517859 5.301055 7.617307 1.099469 4.848599 9.073246 10.294430 7.295909 7.650427 6.198134 7.291834 7.480876 0.000000 6.142045 3.590314 4.859221 2.123739 4.410929 2.943311 4.123892 2.792053 6.312123 4.890054 3.226069 4.251812 6.836728 1.102674 5.622839 8.294666 9.517694 6.837528 6.791569 5.000382 6.708866 6.483889 1.807116 0.000000 6.143300 3.586002 4.850996 2.123791 4.408389 2.936487 4.122534 2.790767 6.308911 4.889157 3.223116 4.243262 7.185374 1.102699 5.619676 8.593155 9.781643 6.626361 6.724943 4.988386 7.104017 7.058383 1.807095 1.791437 0.000000 3.579293 2.673530 5.707267 4.056173 2.127585 6.069850 4.380426 4.698427 6.405406 3.232257 2.724999 6.520926 6.364345 5.111300 1.102034 7.517218 8.562505 6.254532 7.468160 7.589616 5.435156 6.653315 4.860554 5.654642 5.924759 0.000000 3.564244 2.699998 5.689400 4.067926 2.128401 6.066480 4.372537 4.699392 6.385430 3.221869 2.740302 6.508739 6.718127 5.128089 1.102181 7.822802 8.830619 6.004646 7.391023 7.573647 5.896295 7.197130 4.883786 5.945332 5.663612 1.786069 0.000000 2.266564 3.801304 5.054034 4.508531 2.092099 6.026502 3.911295 4.701574 5.418509 2.488963 3.365132 6.139206 5.438911 5.835884 1.099582 6.401672 7.341282 5.020594 6.498602 7.151113 4.487541 5.999470 5.843482 6.454700 6.456576 1.810551 1.809573 0.000000 6.205054 10.627436 5.986682 9.292705 8.380539 8.128538 6.894921 8.107184 4.566428 6.991771 9.453621 6.888678 3.779462 10.560818 8.952192 2.307811 1.074796 4.598849 4.461336 6.772761 4.285748 4.289954 11.361499 10.587230 10.828793 9.504683 9.747513 8.218199 0.000000 C11H12N4O2 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 0 220.1432999999999 AuxInfo=1/0/N:17,14,15,16,13,9,12,7,8,10,11,6,4,5,3,1,2/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1/rA:29O1O1NNNN2C3C3CC3C3C3CCCC2C2HHHHHHHHHHHH/rB:;;;;;s3;s4s6s7;s3;s1s5s7;s2s4s5;s3s6;s9;s4;s5;s13;s16;s9;s9;s12;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8707875 0.3003957 0.2303753 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= 7225 LenP2D= 24049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.45D-03 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -794.435838007897 -793.989272574324 0.446565433573 -794.526528373832 -0.537255799509 -794.770539225108 -0.244010851275 -794.772568670871 -0.002029445764 -794.783145891616 -0.010577220745 -794.783764023195 -0.000618131578 -794.783922991100 -0.000158967905 -794.783959342237 -0.000036351136 -794.783965203360 -0.000005861123 -794.783959897854 0.000005305506 -794.783959271585 0.000000626270 -794.783960227822 -0.000000956238 -794.783960285226 -0.000000057404 -794.783960320665 -0.000000035438 -794.783960324085 -0.000000003420 -794.783960324345 -0.000000000260 -794.783960324366 -0.000000000020 -794.783960324373 -0.000000000008 -794.783960324 19 7.911013947449e+02 -4.205088013411e+03 1.443129749049e+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= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 9.01D-15 1.11D-09 XBig12= 3.95D+02 1.20D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.09D+02 2.10D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 9.43D-01 1.22D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 4.48D-04 1.89D-03. 67 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.16D-07 3.34D-05. 14 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.25D-11 3.25D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.73D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.847 3.676 158.373 -11.661 -1.484 80.353 397.182 27.794 323.329 -38.101 -11.001 128.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743.400S 2017-09-19T05:32:23.000+02:00 -18.75519 -18.75015 -14.09257 -14.07345 -14.06644 -14.02012 -10.04700 -10.02958 -9.99283 -9.98757 -9.97085 -9.96354 -9.93976 -9.93632 -9.92777 -9.92419 -9.91102 -0.99330 -0.97303 -0.96012 -0.90235 -0.86580 -0.84341 -0.75042 -0.73088 -0.67862 -0.67671 -0.65756 -0.62697 -0.60976 -0.59120 -0.55602 -0.53686 -0.49435 -0.48944 -0.46953 -0.45930 -0.44637 -0.43696 -0.42793 -0.41818 -0.41161 -0.41089 -0.39947 -0.38422 -0.37618 -0.37463 -0.35851 -0.35439 -0.35193 -0.34960 -0.34643 -0.29558 -0.26139 -0.25631 -0.24693 -0.24575 -0.24319 -0.23869 -0.22151 -0.20629 -0.08267 -0.03536 -0.02367 -0.00293 0.00354 0.06007 0.06409 0.06676 0.07468 0.07824 0.08939 0.09225 0.09832 0.10761 0.11181 0.12097 0.13437 0.13983 0.14708 0.15666 0.16291 0.16729 0.16929 0.17449 0.17693 0.18742 0.19468 0.20011 0.20698 0.21783 0.22738 0.23054 0.23667 0.24097 0.24640 0.25607 0.26173 0.26585 0.27717 0.28088 0.28671 0.29668 0.30669 0.30986 0.32138 0.33021 0.33511 0.35430 0.36229 0.36967 0.37545 0.38341 0.39401 0.40448 0.40804 0.41690 0.42708 0.44116 0.45793 0.46137 0.47014 0.48668 0.49948 0.50858 0.51725 0.52685 0.53621 0.57154 0.58773 0.60156 0.62189 0.62520 0.64962 0.66788 0.69962 0.71790 0.74446 0.76200 0.77782 0.79154 0.81346 0.81850 0.82805 0.84933 0.85730 0.86568 0.87075 0.88646 0.90893 0.93690 0.94472 0.95501 0.95901 0.99556 1.03203 1.03607 1.05594 1.07084 1.08422 1.09829 1.11566 1.15011 1.15344 1.17142 1.20769 1.24668 1.26673 1.26958 1.28970 1.35358 1.41307 1.43877 1.46367 1.54327 1.67260 1.72292 22.29923 22.36988 22.39181 22.46642 22.52477 22.55002 22.55845 22.59009 22.63693 22.69680 22.74863 31.45875 31.48086 31.49345 31.54834 41.54464 41.56024 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 O O N N N N C C C C C C C C C C C H H H H H H H H H H H H -0.282933 -0.265204 -0.155806 -0.147621 -0.226292 -0.087447 0.152976 0.065187 -0.368418 0.193824 0.210681 -0.215361 -0.498518 -0.609936 -0.601495 0.212708 -0.490802 0.268304 0.225852 0.270535 0.295538 0.235740 0.271142 0.248251 0.248871 0.251907 0.252037 0.268469 0.277813 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 O O N N N N C C C C C C C C C C C -0.282933 -0.265204 -0.155806 -0.147621 -0.226292 -0.087447 0.152976 0.065187 0.125737 0.193824 0.210681 0.055174 0.032759 0.158329 0.170918 0.212708 -0.212990 0.00000 8.93588059e-01 -8.75890588e-01 -9.92038717e-02 2.15846681e+02 3.67573654e+00 1.58372981e+02 -1.16608337e+01 -1.48380337e+00 8.03532980e+01 -2.7920 0.0006 0.0007 0.0007 6.5296 9.1745 41.8774 48.7069 77.3887 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 41.8714 48.6994 77.3717 92.0484 97.7267 110.9800 123.9577 141.6829 158.4313 174.3404 201.4905 280.8845 293.1627 308.4446 329.2362 350.0260 377.1546 387.6849 414.9821 426.2348 440.6685 490.9871 542.5056 611.5104 637.6429 641.8050 657.9595 669.4799 704.5929 741.4087 747.2205 776.6952 787.8887 807.3654 909.3094 956.4595 959.6091 1008.6033 1029.3816 1034.2414 1049.4506 1130.0286 1132.8631 1156.3886 1168.0592 1199.9787 1222.3100 1234.5926 1260.3082 1272.5573 1298.2273 1301.6911 1346.9881 1356.0203 1371.9518 1411.6070 1425.0672 1428.9604 1459.7233 1466.8624 1473.8117 1477.1465 1478.8053 1480.4613 1506.1751 1571.2113 1613.8891 1644.7212 2145.5430 2989.0715 3009.4414 3013.5572 3035.0804 3048.1760 3099.6515 3105.0914 3105.9404 3139.9479 3140.8956 3239.4953 3426.6620 5.7843 5.5363 2.4047 1.2495 2.5005 3.0783 1.2222 3.7242 5.1681 5.3588 3.3796 3.4625 4.9708 4.2276 3.2983 3.7017 6.7559 8.1045 5.1550 6.9704 6.2965 7.1051 6.4079 4.2181 1.2329 6.4947 1.2326 8.7055 10.8150 4.4996 6.3515 1.7853 2.8979 1.4849 4.0335 5.2383 4.9466 2.9213 3.7342 1.9252 3.1424 1.3047 1.2988 1.7766 2.1699 2.5205 3.0208 2.0606 2.8853 1.8342 1.3818 6.1514 2.4040 1.5279 2.8161 1.6692 1.4739 1.5101 1.3362 1.1709 1.0437 1.0901 1.0426 1.1382 2.6157 8.2052 10.9451 9.9260 6.0335 1.0588 1.0335 1.0328 1.0600 1.1007 1.1026 1.1071 1.1022 1.1025 1.1014 1.0988 1.1593 0.0060 0.0077 0.0085 0.0062 0.0141 0.0223 0.0111 0.0440 0.0764 0.0960 0.0808 0.1610 0.2517 0.2370 0.2106 0.2672 0.5662 0.7177 0.5230 0.7461 0.7204 1.0092 1.1112 0.9293 0.2953 1.5762 0.3144 2.2989 3.1634 1.4573 2.0894 0.6345 1.0599 0.5703 1.9650 2.8234 2.6838 1.7509 2.3313 1.2133 2.0391 0.9816 0.9821 1.3997 1.7443 2.1384 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