Gaussian 09 GINC-KIMIK2079 CBGUSER 000258123 EM64L-G09RevD.01 22-Feb-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 250.14939999999984 0 1 AuxInfo=1/0/N:18,14,19,13,15,10,11,17,9,12,16,8,7,5,6,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1,18.1/rA:32O1OO1NN2N2N2NC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5;s5s9;s1s4s10;s10;s4;s7s11;s6s7s8;s2s3s13;s8;s2;s13;s13;s14;s14;s14;s15;s8;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26812.inp" -scrdir="/scratch/" chk=000258123.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 000258123 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 13 13 13 14 14 14 15 18 18 18 19 19 19 12 17 19 17 9 12 14 10 11 9 16 15 16 16 18 26 11 12 13 15 17 20 21 22 23 24 25 27 28 29 30 31 32 1.2116 1.3811 1.4523 1.2046 1.3971 1.4408 1.4853 1.3052 1.3895 1.3725 1.3825 1.3327 1.4154 1.3678 1.4749 1.0177 1.4381 1.5008 1.499 1.4289 1.5081 1.1176 1.1196 1.1039 1.1043 1.1071 1.1021 1.1008 1.1077 1.1076 1.0949 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 17 9 9 12 10 9 15 16 16 18 4 4 6 5 5 12 5 5 9 1 1 4 10 10 10 17 17 20 4 4 4 22 22 23 7 7 11 6 6 7 2 2 3 8 8 8 27 27 28 2 2 2 30 30 31 2 4 4 4 5 6 7 8 8 8 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 12 14 14 11 16 16 18 26 26 6 11 11 12 13 13 9 15 15 4 10 10 17 20 21 20 21 21 22 23 24 23 24 24 11 25 25 7 8 8 3 13 13 27 28 29 28 29 29 30 31 32 31 32 32 116.6225 120.9786 119.8626 119.1516 118.345 116.0708 117.2926 121.8218 119.4425 118.7309 119.5905 118.2539 122.1534 124.7117 120.0078 115.2775 122.9555 119.9255 117.1074 119.0932 126.1834 114.7041 111.2283 110.8031 110.6394 109.8909 108.7275 105.3715 110.4442 110.4246 109.8998 108.1712 108.9885 108.8668 122.2901 117.8169 119.893 125.0845 119.6693 115.246 122.1019 107.2921 130.6007 110.1214 111.0131 110.9605 108.9415 108.9487 106.7639 102.5769 109.5333 109.6046 112.0351 112.0217 110.747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 19 17 17 17 12 12 14 14 9 9 14 14 9 9 9 12 12 12 11 11 10 10 16 16 9 9 16 16 15 15 18 18 26 26 16 16 16 26 26 26 4 4 6 6 5 5 13 13 5 5 5 12 12 12 5 5 9 9 10 10 20 20 21 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 17 17 19 19 19 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 11 11 9 9 16 16 15 15 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 3 13 30 31 32 6 11 6 11 1 10 1 10 22 23 24 22 23 24 12 13 9 15 4 11 7 8 11 25 6 8 6 7 6 7 27 28 29 27 28 29 5 15 5 15 1 4 1 4 17 20 21 17 20 21 7 25 7 25 2 3 2 3 2 3 0.5573 -178.6921 -178.9948 61.8601 -59.8327 -179.9289 0.601 -0.9201 179.6097 -177.1899 1.3125 3.7944 -177.7031 58.669 -60.9324 178.9501 -122.3041 118.0944 -2.023 1.1394 -178.1979 1.074 179.8011 -179.4147 0.0341 0.261 -179.9214 0.2455 -179.7052 -0.4051 179.7701 0.573 -179.592 179.7678 -0.3972 179.9276 59.1929 -59.3631 0.7273 -120.0074 121.4365 -1.9519 179.2875 178.5923 -0.1683 176.0648 -2.3139 -4.5698 177.0515 85.3571 -37.1926 -153.6873 -94.0405 143.4098 26.9151 -178.7821 1.1676 0.0181 179.9677 -160.4568 20.3807 -37.3823 143.4551 77.472 -101.6905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8462 LenP2D= 27460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.05D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00532 0.00670 0.00709 0.00927 0.01020 0.01175 0.01231 0.01353 0.01622 0.01671 0.01762 0.01855 0.01947 0.02001 0.02078 0.02114 0.02248 0.04166 0.04344 0.04372 0.05135 0.06315 0.07233 0.07399 0.07417 0.07625 0.09932 0.10175 0.10642 0.13441 0.14679 0.15629 0.15995 0.16000 0.16001 0.16003 0.16016 0.16044 0.16055 0.16106 0.16311 0.20927 0.21971 0.23183 0.23481 0.24125 0.24940 0.24994 0.24998 0.24999 0.25001 0.25009 0.25072 0.25549 0.25924 0.28257 0.29715 0.30981 0.31714 0.32140 0.32845 0.32848 0.32904 0.33214 0.33268 0.33349 0.33547 0.33598 0.33690 0.34232 0.34287 0.34313 0.34973 0.35271 0.37379 0.39896 0.40625 0.42728 0.44288 0.44726 0.45835 0.47174 0.47765 0.49413 0.52082 0.57302 0.63231 0.81803 1.00180 RFO step: Lambda=-5.31175482D-07. 1 2 3 0.00157576 0.00000214 0.00000000 0.00000197 0.00000147 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.39515 2.63697 2.80412 2.36140 2.63153 2.70451 2.79511 2.51013 2.63028 2.57221 2.59104 2.54920 2.63504 2.58492 2.76688 1.92844 2.71446 2.81465 2.84753 2.69052 2.88874 2.08629 2.08598 2.08278 2.08203 2.07797 2.06943 2.08227 2.08812 2.08781 2.07652 2.08382 2.08462 2.01471 2.11582 2.09322 2.07414 2.05791 2.01959 2.01973 2.15824 2.01127 2.11364 2.07335 2.06563 2.14420 2.16760 2.08794 2.02763 2.14589 2.11488 2.02237 2.11971 2.15026 2.01317 1.95285 1.90064 1.94412 1.89284 1.87941 1.89241 1.92039 1.91694 1.87133 1.89082 1.93114 1.93344 2.15102 2.05475 2.07741 2.20945 2.06328 2.01046 2.15405 1.91432 2.21447 1.90054 1.93924 1.93803 1.90441 1.90446 1.87661 1.82836 1.92077 1.92502 1.94143 1.94117 1.90621 0.01444 3.12930 3.13064 1.04214 -1.06218 3.14119 0.00366 -0.00394 -3.14147 -3.11490 0.01680 0.03019 -3.12129 1.05852 -1.02143 -3.12345 -2.08652 2.11671 0.01470 0.01492 -3.12123 0.00846 3.14026 -3.13571 0.00163 0.00292 -3.13888 0.00107 -3.13695 -0.00427 3.13752 0.00460 -3.13717 3.13801 -0.00377 -3.13415 1.05101 -1.03682 0.01609 -2.08193 2.11342 -0.01786 3.13305 3.12797 -0.00431 3.10412 -0.02739 -0.04275 3.10892 1.90927 -0.18292 -2.26916 -1.22730 2.96370 0.87745 -3.12961 0.00836 0.00284 3.14082 2.90190 -0.26758 -1.28453 1.82917 0.75991 -2.40957 -0.00017 -0.00006 -0.00011 -0.00033 0.00002 -0.00001 0.00004 0.00000 -0.00006 0.00004 -0.00001 -0.00011 0.00012 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00012 0.00005 -0.00005 -0.00001 0.00004 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00010 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00004 -0.00004 0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00003 -0.00005 0.00008 0.00000 -0.00001 0.00001 -0.00009 0.00007 0.00002 0.00008 -0.00004 -0.00007 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00006 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00006 -0.00007 0.00002 -0.00001 0.00001 -0.00013 0.00003 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00009 -0.00001 0.00000 -0.00008 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00001 -0.00006 0.00007 0.00001 -0.00002 0.00001 -0.00008 0.00000 0.00008 -0.00010 0.00027 -0.00024 0.00007 -0.00010 0.00010 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00003 -0.00001 -0.00010 -0.00001 -0.00004 0.00005 0.00006 0.00003 -0.00053 0.00107 0.00004 0.00005 0.00004 -0.00004 0.00008 -0.00004 0.00008 -0.00021 -0.00021 -0.00020 -0.00021 -0.00012 -0.00010 -0.00009 -0.00012 -0.00010 -0.00010 -0.00018 0.00075 0.00003 0.00011 0.00004 -0.00008 0.00012 -0.00028 0.00010 -0.00006 -0.00013 0.00026 0.00017 -0.00018 0.00020 -0.00015 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00006 0.00014 0.00007 0.00027 0.00027 -0.00064 -0.00064 -0.00260 -0.00280 -0.00295 -0.00173 -0.00194 -0.00209 -0.00015 0.00001 -0.00008 0.00009 0.00188 0.00355 0.00220 0.00387 0.00231 0.00398 -0.00032 0.00013 -0.00039 -0.00030 -0.00004 0.00035 0.00002 -0.00003 -0.00017 0.00014 -0.00010 -0.00019 0.00029 -0.00006 0.00004 -0.00004 -0.00002 -0.00003 0.00039 0.00012 -0.00015 -0.00007 0.00006 -0.00004 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00036 0.00005 -0.00004 -0.00002 0.00019 0.00005 0.00005 -0.00012 0.00023 -0.00011 0.00007 -0.00002 -0.00005 -0.00005 -0.00011 0.00016 -0.00004 0.00000 0.00004 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0.00051 0.00137 0.00100 0.00054 0.00017 -0.00253 -0.00314 -0.00259 -0.00174 -0.00235 -0.00180 -0.00102 0.00014 -0.00082 0.00033 -0.00130 0.00009 -0.00102 0.00037 -0.00085 0.00053 2.39489 2.63702 2.80375 2.36109 2.63149 2.70474 2.79516 2.51011 2.63009 2.57234 2.59096 2.54900 2.63533 2.58486 2.76690 1.92841 2.71449 2.81452 2.84791 2.69064 2.88851 2.08621 2.08607 2.08274 2.08208 2.07801 2.06947 2.08227 2.08813 2.08785 2.07652 2.08382 2.08460 2.01507 2.11585 2.09317 2.07415 2.05808 2.01963 2.01980 2.15810 2.01149 2.11356 2.07345 2.06558 2.14415 2.16753 2.08778 2.02786 2.14587 2.11486 2.02242 2.11941 2.15060 2.01314 1.95318 1.90049 1.94356 1.89325 1.87950 1.89233 1.92032 1.91705 1.87153 1.89079 1.93127 1.93310 2.15099 2.05480 2.07739 2.20937 2.06346 2.01036 2.15387 1.91450 2.21449 1.90066 1.93918 1.93812 1.90440 1.90439 1.87654 1.82830 1.92070 1.92515 1.94132 1.94124 1.90625 0.01498 3.13118 3.13394 1.04565 -1.05876 3.14121 0.00392 -0.00428 -3.14157 -3.11618 0.01589 0.02927 -3.12185 1.05652 -1.02342 -3.12522 -2.08888 2.11437 0.01257 0.01457 -3.12071 0.00805 3.14006 -3.13559 0.00149 0.00294 -3.13955 0.00179 -3.13737 -0.00458 3.13789 0.00512 -3.13727 3.13830 -0.00409 -3.13535 1.04979 -1.03797 0.01512 -2.08292 2.11250 -0.01740 3.13331 3.12868 -0.00380 3.10548 -0.02640 -0.04222 3.10908 1.90674 -0.18606 -2.27176 -1.22904 2.96135 0.87565 -3.13063 0.00849 0.00202 3.14115 2.90060 -0.26749 -1.28555 1.82954 0.75905 -2.40904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000333 0.000044 0.008142 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.547657e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 13 13 13 14 14 14 15 18 18 18 19 19 19 12 17 19 17 9 12 14 10 11 9 16 15 16 16 18 26 11 12 13 15 17 20 21 22 23 24 25 27 28 29 30 31 32 1.2675 1.3954 1.4839 1.2496 1.3925 1.4312 1.4791 1.3283 1.3919 1.3612 1.3711 1.349 1.3944 1.3679 1.4642 1.0205 1.4364 1.4894 1.5069 1.4238 1.5287 1.104 1.1039 1.1022 1.1018 1.0996 1.0951 1.1019 1.105 1.1048 1.0988 1.1027 1.1031 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 = -0.0001|-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 = 0.0|-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 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 A54 A55 17 9 9 12 10 9 15 16 16 18 4 4 6 5 5 12 5 5 9 1 1 4 10 10 10 17 17 20 4 4 4 22 22 23 7 7 11 6 6 7 2 2 3 8 8 8 27 27 28 2 2 2 30 30 31 2 4 4 4 5 6 7 8 8 8 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 12 14 14 11 16 16 18 26 26 6 11 11 12 13 13 9 15 15 4 10 10 17 20 21 20 21 21 22 23 24 23 24 24 11 25 25 7 8 8 3 13 13 27 28 29 28 29 29 30 31 32 31 32 32 115.4343 121.2275 119.9327 118.8395 117.9095 115.714 115.722 123.6579 115.2375 121.1029 118.7944 118.3517 122.8535 124.1943 119.6302 116.1748 122.9507 121.1736 115.8735 121.4503 123.2007 115.3464 111.8903 108.8985 111.3898 108.4518 107.6825 108.4274 110.0305 109.8324 107.2195 108.3358 110.6459 110.7779 123.2443 117.7285 119.0269 126.592 118.2171 115.1909 123.4181 109.6823 126.8795 108.8927 111.1103 111.0411 109.1149 109.1177 107.522 104.7576 110.0522 110.2953 111.2358 111.2207 109.2177 -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 = -0.0001|-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 = 0.0|-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 = 0.0001|-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 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 19 19 17 17 17 12 12 14 14 9 9 14 14 9 9 9 12 12 12 11 11 10 10 16 16 9 9 16 16 15 15 18 18 26 26 16 16 16 26 26 26 4 4 6 6 5 5 13 13 5 5 5 12 12 12 5 5 9 9 10 10 20 20 21 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 17 17 19 19 19 9 9 9 9 12 12 12 12 14 14 14 14 14 14 10 10 11 11 9 9 16 16 15 15 16 16 16 16 16 16 18 18 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 3 13 30 31 32 6 11 6 11 1 10 1 10 22 23 24 22 23 24 12 13 9 15 4 11 7 8 11 25 6 8 6 7 6 7 27 28 29 27 28 29 5 15 5 15 1 4 1 4 17 20 21 17 20 21 7 25 7 25 2 3 2 3 2 0.8272 179.2959 179.3724 59.7104 -60.8587 179.977 0.2098 -0.2255 -179.9927 -178.4708 0.9627 1.7296 -178.837 60.6489 -58.5235 -178.9603 -119.5488 121.2788 0.842 0.8547 -178.833 0.4848 179.9236 -179.6628 0.0933 0.1675 -179.8444 0.0614 -179.7337 -0.2449 179.7667 0.2638 -179.7467 179.7947 -0.2158 -179.5736 60.2186 -59.4053 0.922 -119.2858 121.0903 -1.0233 179.5104 179.2195 -0.2468 177.8528 -1.5696 -2.4497 178.128 109.3933 -10.4805 -130.0135 -70.3189 169.8073 50.2744 -179.3136 0.4789 0.1629 179.9555 166.2665 -15.3313 -73.5982 104.804 43.5395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 250.14939999999984 AuxInfo=1/0/N:18,14,19,13,15,10,11,17,9,12,16,8,7,5,6,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1,18.1/rA:32O1OO1NN2N2N2NC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5;s5s9;s1s4s10;s10;s4;s7s11;s6s7s8;s2s3s13;s8;s2;s13;s13;s14;s14;s14;s15;s8;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723711 0.000000 3.764938 2.264225 0.000000 2.289388 5.878961 4.495066 0.000000 3.599766 4.250079 3.521258 2.856328 0.000000 4.682277 7.627282 6.134296 2.393627 3.737706 0.000000 6.244447 7.773349 6.593354 4.196791 3.669357 2.482830 0.000000 7.055711 9.578094 8.094191 4.769371 5.500446 2.377909 2.350705 0.000000 3.556111 6.292222 4.921588 1.397111 2.484511 1.372507 2.800299 3.599077 0.000000 2.422230 3.636249 2.903239 2.476997 1.305197 4.164055 4.732316 6.257735 2.792180 0.000000 4.030083 5.564904 4.483384 2.433531 1.389525 2.460200 2.419182 4.112016 1.438056 2.314400 0.000000 1.211580 4.606637 3.499611 1.440773 2.487313 3.719035 5.066694 6.051792 2.469800 1.500773 2.819653 0.000000 2.882415 2.328098 2.467749 3.823337 2.430490 5.661336 6.082378 7.735489 4.289308 1.498951 3.704393 2.533836 0.000000 2.764823 7.031601 5.524870 1.485343 4.341467 2.816096 5.126119 5.036559 2.494940 3.856000 3.803306 2.523290 5.054834 0.000000 5.457984 6.510575 5.514039 3.718580 2.439962 2.821710 1.332739 3.560265 2.445862 3.620435 1.428867 4.248040 4.870013 4.940712 0.000000 5.877066 8.230554 6.823149 3.628283 4.134624 1.382543 1.415429 1.367811 2.337322 4.905888 2.745534 4.806584 6.376146 4.198277 2.347252 0.000000 3.603941 1.381115 1.204578 4.569261 3.205356 6.330230 6.677288 8.339514 5.010218 2.481576 4.416696 3.361606 1.508090 5.718950 5.479637 7.005186 0.000000 7.315396 10.400013 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1.104287 5.150128 4.130662 6.122456 4.523361 8.334691 6.582974 5.778424 1.788430 0.000000 2.296688 6.879033 5.476338 2.133429 4.828836 3.905934 6.142692 6.143220 3.408305 4.061629 4.566911 2.573525 5.003511 1.107149 5.824726 5.284642 5.632986 5.957354 7.850407 5.921146 4.764275 1.799954 1.798871 0.000000 6.106191 6.377443 5.656975 4.622305 2.682963 3.923732 2.088424 4.437466 3.454313 3.981776 2.196769 4.908549 4.988952 5.934781 1.102060 3.348810 5.525697 5.793521 7.310277 4.865421 5.938386 6.162466 6.176555 6.753980 0.000000 7.928477 10.125543 8.708578 5.658688 6.027957 3.297399 2.502973 1.017731 4.403359 6.920459 4.668367 6.873137 8.363079 6.026147 3.829192 2.067661 8.940276 2.157359 11.020355 8.631987 9.036977 5.752156 5.802586 7.132706 4.516468 0.000000 8.413500 11.443502 9.811224 6.171220 7.461495 3.911536 4.470313 2.122290 5.278260 8.058393 6.080145 7.577508 9.555674 5.956405 5.672232 3.383969 10.146683 1.100793 12.339229 10.012693 10.040798 5.485003 5.541880 6.999785 6.558368 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1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13242 0.85924 0.97101 0.83419 1.23606 1.13774 1.04380 0.36608 0.24937 0.36762 1.13236 0.85932 0.95073 0.87557 1.03410 1.22951 1.17542 0.19403 0.43635 0.37036 1.13245 0.85921 0.97502 0.82938 1.25860 1.05315 1.10139 0.41785 0.36595 0.20307 1.15927 0.83090 0.82941 0.73719 0.98556 0.96750 1.10890 0.07499 0.09898 0.39878 1.15973 0.83026 0.88989 0.73888 0.96627 1.14184 0.82829 -0.06948 0.16744 0.25468 1.15965 0.83040 0.87458 0.74987 0.94374 1.07868 0.93074 0.01182 0.19397 0.32045 1.15974 0.83037 0.88600 0.73008 1.00887 1.04399 0.87874 0.04913 0.17564 0.28423 1.15910 0.83124 0.82262 0.70181 0.96662 0.98525 1.16805 0.13260 0.11427 0.43757 1.17437 0.81402 0.77558 0.24946 0.87693 0.88514 0.79891 -0.04683 0.09572 0.18335 1.17436 0.81401 0.76459 0.41819 0.91631 0.87140 0.78764 -0.09660 0.13489 0.21354 1.17420 0.81413 0.75512 0.34023 0.86307 0.91494 0.86274 0.00883 -0.00485 0.23710 1.17447 0.81394 0.79126 0.22676 0.82701 0.92332 0.77048 0.11439 0.10098 0.15470 1.17415 0.81411 0.71938 0.74559 0.87137 0.96217 0.88900 0.10318 0.21064 0.15353 1.17423 0.81438 0.73425 0.70806 0.94358 0.79223 0.95392 0.17343 0.12201 0.20964 1.17445 0.81400 0.77172 0.55120 0.87745 0.96885 0.72968 0.10738 0.17951 0.18863 1.17445 0.81434 0.78201 0.27018 0.86235 0.86665 0.79121 0.00189 0.24740 0.18397 1.17458 0.81397 0.80914 0.20281 0.81127 0.74243 0.91479 0.05268 0.15777 0.05841 1.17426 0.81443 0.73487 0.68798 0.90655 0.82187 0.95471 0.18007 0.10944 0.22243 1.17433 0.81434 0.75383 0.66085 0.84692 0.96748 0.83598 0.14643 0.19371 0.11286 0.49676 0.23224 0.49465 0.22105 0.50754 0.24373 0.50738 0.24107 0.50076 0.22688 0.50891 0.22547 0.48860 0.17496 0.51223 0.27060 0.50749 0.24316 0.50759 0.24385 0.51532 0.25244 0.51391 0.24749 0.51365 0.24675 -3.6838 -0.0386 -0.1509 3.6871 -74.4184 -112.7447 -111.9610 -10.0202 3.0638 0.3966 25.2896 -13.0367 -12.2529 -10.0202 3.0638 0.3966 -58.7741 -18.0839 10.2240 -10.3444 -34.4858 -50.4269 -2.1410 -4.5466 -8.3058 4.6149 -4911.2059 -1341.0432 -404.8844 -23.6934 -37.6108 -47.0609 -40.5979 11.2215 -22.2188 -1325.9666 -1179.5246 -288.9661 49.0758 -22.0071 2.8413 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 0 0 0 250.14939999999984 AuxInfo=1/0/N:18,14,19,13,15,10,11,17,9,12,16,8,7,5,6,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1,18.1/rA:32O1OO1NN2N2N2NC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5;s5s9;s1s4s10;s10;s4;s7s11;s6s7s8;s2s3s13;s8;s2;s13;s13;s14;s14;s14;s15;s8;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.026346 0.000000 3.411385 2.330103 0.000000 2.355330 5.669888 4.333429 0.000000 3.639438 4.671256 3.651272 2.855455 0.000000 4.725175 7.690532 6.089040 2.370212 3.733449 0.000000 6.308607 8.279179 6.753220 4.187373 3.700568 2.470571 0.000000 7.073330 9.816122 8.114671 4.719583 5.494363 2.350448 2.332196 0.000000 3.616941 6.363134 4.886347 1.392545 2.485082 1.361157 2.794960 3.566103 0.000000 2.427414 3.715684 2.885512 2.468148 1.328305 4.156179 4.770367 6.245617 2.795128 0.000000 4.083996 5.909839 4.571440 2.429470 1.391883 2.457124 2.439808 4.102833 1.436432 2.330780 0.000000 1.267460 4.302749 3.302065 1.431166 2.491307 3.691229 5.068481 6.004033 2.460462 1.489446 2.816944 0.000000 2.863527 2.391838 2.488182 3.827948 2.452373 5.661952 6.131251 7.733609 4.300916 1.506851 3.724840 2.543440 0.000000 2.814339 6.616818 5.282098 1.479107 4.334510 2.787642 5.100381 4.968893 2.486457 3.836517 3.793846 2.505623 5.048188 0.000000 5.506244 7.062950 5.689089 3.698089 2.452762 2.799549 1.348979 3.547100 2.423919 3.645200 1.423764 4.239124 4.905053 4.910053 0.000000 5.912677 8.487178 6.858159 3.595900 4.127224 1.371119 1.394401 1.367879 2.313487 4.899873 2.735462 4.773796 6.378861 4.158536 2.323109 0.000000 3.173396 1.395423 1.249597 4.440319 3.450321 6.358519 6.957435 8.456036 5.046166 2.514954 4.609156 3.161530 1.528658 5.484060 5.781709 7.135940 0.000000 7.341655 10.481545 8.740330 5.037008 6.451392 2.827679 3.720445 1.464169 4.188093 6.981783 5.084830 6.439906 8.487969 4.844735 4.817072 2.496983 9.133450 0.000000 4.966942 1.483876 2.737140 6.653629 5.860228 8.662465 9.316423 10.770983 7.392242 4.937015 7.018728 5.362226 3.770265 7.460232 8.146463 9.481274 2.434681 11.377371 0.000000 3.934233 2.749441 3.088242 4.600494 2.531511 6.138145 6.175439 8.020402 4.801111 2.137077 3.919029 3.461760 1.104016 5.930606 4.862336 6.652673 2.150339 8.924802 4.118750 0.000000 2.716842 2.505244 3.240580 4.135592 3.240482 6.147261 6.822529 8.297986 4.808473 2.168494 4.411964 2.770148 1.103852 5.184643 5.644322 6.967171 2.140178 8.957950 3.944272 1.791031 0.000000 3.555979 7.449157 6.261103 2.125859 4.830507 2.771126 5.124262 4.718600 2.795279 4.464413 4.141069 3.226654 5.716307 1.102160 5.104626 4.072585 6.347650 4.454009 8.388241 6.532534 5.753443 0.000000 3.588661 7.141057 5.517410 2.123066 4.819619 2.743140 5.104014 4.688631 2.777667 4.457482 4.128301 3.234673 5.702738 1.101765 5.089294 4.046446 5.946180 4.418138 7.839084 6.565145 5.981839 1.786801 0.000000 2.278026 6.208797 5.091207 2.088032 4.772209 3.861828 6.094838 6.068268 3.367732 3.983016 4.517080 2.503292 4.935980 1.099616 5.761997 5.228536 5.228440 5.909098 6.975149 5.929847 4.908902 1.810679 1.811796 0.000000 6.145781 7.114121 5.902576 4.596008 2.685782 3.894629 2.096107 4.424614 3.424760 4.004879 2.177018 4.897097 5.025799 5.898674 1.095096 3.320070 5.917648 5.778046 8.205062 4.741194 5.820588 6.126920 6.113289 6.682974 0.000000 7.922806 10.434276 8.738535 5.585757 5.976980 3.248226 2.420314 1.020487 4.337863 6.873391 4.612629 6.798294 8.325408 5.948971 3.761836 2.025545 9.074965 2.174600 11.399497 8.498404 8.940520 5.707600 5.678185 7.046197 4.447926 0.000000 8.442419 11.554603 9.782343 6.138345 7.449627 3.902501 4.423996 2.098271 5.257218 8.043726 6.066662 7.538503 9.549813 5.915258 5.639303 3.377686 10.198467 1.101888 12.440717 9.947921 10.033784 5.481709 5.450060 6.964798 6.519437 2.354221 0.000000 7.044866 10.190482 8.323247 4.818857 6.471976 2.842000 4.118699 2.128427 4.138695 6.879566 5.162434 6.223450 8.363754 4.476645 5.077191 2.838813 8.837269 1.104988 10.970541 8.886786 8.865255 4.264329 3.831754 5.493695 6.077476 2.901051 1.797937 0.000000 7.018439 10.406726 8.827739 4.800448 6.470021 2.827098 4.117022 2.127442 4.126367 6.875308 5.156204 6.207326 8.368341 4.452197 5.074577 2.832581 9.107926 1.104821 11.367802 8.859401 8.709095 3.842158 4.198711 5.474730 6.077948 2.908584 1.797832 1.782339 0.000000 5.702349 2.059139 3.801933 7.541782 6.695541 9.611744 10.248960 11.746599 8.315934 5.751869 7.914689 6.193120 4.448917 8.327357 9.043313 10.439717 3.313502 12.358627 1.098847 4.695634 4.424428 9.211029 8.774066 7.777782 9.055323 12.374416 13.430793 11.979907 12.303276 0.000000 4.647476 2.130713 2.717940 6.422000 6.104129 8.495908 9.408171 10.655416 7.291465 5.076915 7.125893 5.202099 4.126873 7.038282 8.328361 9.417796 2.720684 11.132130 1.102709 4.707155 4.257037 8.008325 7.346723 6.461944 8.521048 11.348705 12.197914 10.642160 11.106474 1.816924 0.000000 5.582096 2.134093 2.726499 6.976154 5.926749 8.792513 9.234153 10.772982 7.554581 5.199171 7.065083 5.780031 4.128241 7.868624 8.066135 9.496944 2.732931 11.454089 1.103136 4.304379 4.548221 8.834791 8.142873 7.499671 8.038257 11.335364 12.486343 11.030176 11.548649 1.817112 1.798243 0.000000 0.9619204 0.1781482 0.1607010 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= 206 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8462 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.07D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -924.919347978285 -925.009546916745 -0.090198938460 -925.121123392197 -0.111576475452 -924.437591169856 0.683532222341 -925.199784992870 -0.762193823014 -925.248230734192 -0.048445741321 -925.259445296842 -0.011214562650 -925.261196570725 -0.001751273884 -925.261350919478 -0.000154348753 -925.261356252797 -0.000005333318 -925.261293678503 0.000062574294 -925.261292790000 0.000000888503 -925.261294241849 -0.000001451849 -925.261294258645 -0.000000016797 -925.261294290607 -0.000000031962 -925.261294293673 -0.000000003066 -925.261294293814 -0.000000000141 -925.261294293848 -0.000000000034 -925.261294293835 0.000000000013 -925.261294294 19 9.215468578442e+02 -4.963916900879e+03 1.715935394968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.44930648e+00 -1.51841882e-02 -5.93696539e-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 30 31 32 8 8 8 7 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 1 0.048529822 0.060527454 0.005843117 0.005042551 -0.002956737 0.018346833 -0.026492992 0.012086480 -0.063444794 -0.009310868 -0.004773954 -0.003221481 -0.011557374 -0.014752613 0.000009040 -0.003335215 -0.005067961 -0.000353648 -0.023631428 0.005986627 -0.005912578 -0.003627783 0.015592460 -0.002931244 -0.006094794 -0.003413908 -0.000336349 0.008621883 0.023839326 0.002294700 0.001326414 -0.004035781 -0.000712964 -0.044950031 -0.055315376 -0.004672499 -0.000699551 0.002408008 0.019808813 -0.000190731 0.004197292 0.000024717 0.008739192 0.005671137 0.001508518 0.017533350 -0.010404060 0.005486393 0.021481098 -0.008761959 0.054491294 0.004068343 0.002301255 0.000659267 0.005671082 -0.002171456 0.001907960 -0.002174876 0.003841647 -0.009488458 -0.003336322 -0.005095079 -0.006752141 0.000338442 -0.002205894 -0.000583200 -0.000165861 -0.002211098 0.001119146 0.000319825 -0.007530086 0.000947375 -0.000367316 0.004718351 -0.000731626 0.005641336 -0.004424916 0.001813907 -0.000079418 -0.002322827 0.000294059 -0.000470755 -0.001517876 0.000984654 -0.000118795 -0.001671232 -0.000707889 0.005318052 -0.001822513 -0.004130479 0.003227538 0.002538213 -0.005736500 0.000745183 -0.003252924 -0.005823945 0.063444794 0.015663949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -925.274121894954 -925.274873318594 -0.000751423639 -925.274861935172 0.000011383422 -925.274877345710 -0.000015410538 -925.274968421705 -0.000091075995 -925.274965693463 0.000002728242 -925.274968969413 -0.000003275950 -925.274968999723 -0.000000030310 -925.274969055420 -0.000000055697 -925.274969062252 -0.000000006832 -925.274969062491 -0.000000000239 -925.274969062534 -0.000000000044 -925.274969062501 0.000000000033 -925.274969063 13 9.211767812114e+02 -4.962707412624e+03 1.715563758808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 V V V V V V V V V V V V V -18.804067 -18.757404 -18.751024 -14.075804 -14.044153 -14.026702 -14.015716 -14.015174 -10.027928 -10.019845 -10.017288 -10.007253 -9.965621 -9.960897 -9.955873 -9.946403 -9.943035 -9.933183 -9.918484 -1.005133 -0.971747 -0.944177 -0.927717 -0.906875 -0.875345 -0.855798 -0.824904 -0.738057 -0.702816 -0.678472 -0.664313 -0.642471 -0.630348 -0.590377 -0.574935 -0.546701 -0.516514 -0.510036 -0.485787 -0.465978 -0.452409 -0.449423 -0.438755 -0.427908 -0.419231 -0.417262 -0.411111 -0.393022 -0.386198 -0.383578 -0.378093 -0.372413 -0.368882 -0.366816 -0.355984 -0.350944 -0.331170 -0.323006 -0.313321 -0.302028 -0.282965 -0.276799 -0.255745 -0.253897 -0.234788 -0.225775 -0.218457 -0.205536 -0.202700 -0.106470 -0.071921 -0.045484 -0.039772 0.016129 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85915 0.97431 0.86057 1.17810 1.14183 1.05372 0.34740 0.30349 0.38615 1.13242 0.85927 0.95392 0.89035 0.99639 1.25833 1.15712 0.17186 0.47339 0.36881 1.13254 0.85914 0.97706 0.85665 1.27638 1.01550 1.08390 0.43226 0.37353 0.22744 1.15925 0.83091 0.82940 0.73141 0.98472 0.98373 1.10076 0.05433 0.11697 0.38411 1.15979 0.83022 0.89159 0.75734 0.94596 1.12750 0.84223 -0.08176 0.21171 0.26424 1.15963 0.83040 0.87524 0.74222 0.93073 1.09125 0.94348 -0.03596 0.22665 0.31892 1.15975 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-0.000046286 0.000007248 -0.000019274 -0.000022541 0.000048101 -0.000034073 0.000021389 0.000031205 -0.000030655 0.000042068 0.000038862 -0.000006560 -0.000017083 -0.000011606 0.000016095 0.000016716 -0.000024786 0.000001869 0.000027177 -0.000024012 0.000001618 -0.000012627 0.000023720 -0.000019759 0.000025889 0.000002974 -0.000002792 0.000013909 -0.000007255 0.000006641 0.000005850 0.000002577 -0.000011022 0.000017924 0.000006497 -0.000018354 -0.000000826 0.000012347 0.000006670 0.000008961 0.000028784 -0.000018304 0.000022953 0.000005150 250.14939999999984 AuxInfo=1/0/N:18,14,19,13,15,10,11,17,9,12,16,8,7,5,6,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1,18.1/rA:32O1OO1NN2N2N2NC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5;s5s9;s1s4s10;s10;s4;s7s11;s6s7s8;s2s3s13;s8;s2;s13;s13;s14;s14;s14;s15;s8;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000258123 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H13N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14939999999984 0 1 AuxInfo=1/0/N:18,14,19,13,15,10,11,17,9,12,16,8,7,5,6,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1,18.1/rA:32O1OO1NN2N2N2NC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5;s5s9;s1s4s10;s10;s4;s7s11;s6s7s8;s2s3s13;s8;s2;s13;s13;s14;s14;s14;s15;s8;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27529.inp" -scrdir="/scratch/" chk=000258123-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 000258123 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 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 2 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 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 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| 0.000314 0.000084 0.050700 0.010069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.079458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.6919027872 216 508 216 69 69 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 32 32 32 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 0 0 0 250.14939999999984 AuxInfo=1/0/N:18,14,19,13,15,10,11,17,9,12,16,8,7,5,6,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1,18.1/rA:32O1OO1NN2N2N2NC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5;s5s9;s1s4s10;s10;s4;s7s11;s6s7s8;s2s3s13;s8;s2;s13;s13;s14;s14;s14;s15;s8;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.026346 0.000000 3.411386 2.330103 0.000000 2.355330 5.669888 4.333430 0.000000 3.639438 4.671256 3.651272 2.855455 0.000000 4.725175 7.690532 6.089040 2.370211 3.733449 0.000000 6.308607 8.279180 6.753220 4.187373 3.700568 2.470571 0.000000 7.073330 9.816123 8.114671 4.719582 5.494363 2.350448 2.332195 0.000000 3.616941 6.363135 4.886347 1.392545 2.485082 1.361157 2.794959 3.566103 0.000000 2.427414 3.715685 2.885513 2.468148 1.328305 4.156179 4.770367 6.245617 2.795128 0.000000 4.083996 5.909839 4.571440 2.429470 1.391884 2.457123 2.439809 4.102833 1.436431 2.330780 0.000000 1.267460 4.302749 3.302065 1.431167 2.491308 3.691229 5.068481 6.004033 2.460462 1.489446 2.816944 0.000000 2.863527 2.391839 2.488182 3.827948 2.452373 5.661952 6.131251 7.733609 4.300917 1.506851 3.724841 2.543440 0.000000 2.814339 6.616819 5.282098 1.479107 4.334510 2.787642 5.100380 4.968893 2.486457 3.836517 3.793845 2.505623 5.048188 0.000000 5.506244 7.062949 5.689088 3.698088 2.452762 2.799548 1.348980 3.547100 2.423918 3.645200 1.423764 4.239124 4.905053 4.910052 0.000000 5.912677 8.487178 6.858159 3.595900 4.127224 1.371119 1.394401 1.367878 2.313486 4.899872 2.735462 4.773796 6.378862 4.158536 2.323110 0.000000 3.173396 1.395423 1.249597 4.440320 3.450321 6.358519 6.957435 8.456037 5.046167 2.514955 4.609156 3.161530 1.528658 5.484061 5.781709 7.135941 0.000000 7.341655 10.481545 8.740330 5.037008 6.451392 2.827678 3.720445 1.464169 4.188092 6.981783 5.084830 6.439906 8.487969 4.844735 4.817072 2.496983 9.133450 0.000000 4.966943 1.483875 2.737140 6.653629 5.860228 8.662465 9.316424 10.770983 7.392243 4.937015 7.018728 5.362226 3.770265 7.460232 8.146463 9.481274 2.434680 11.377371 0.000000 3.934234 2.749442 3.088242 4.600495 2.531511 6.138145 6.175440 8.020402 4.801111 2.137078 3.919029 3.461760 1.104016 5.930606 4.862336 6.652673 2.150339 8.924802 4.118750 0.000000 2.716842 2.505245 3.240580 4.135593 3.240483 6.147261 6.822529 8.297986 4.808474 2.168495 4.411964 2.770148 1.103852 5.184643 5.644322 6.967171 2.140178 8.957950 3.944271 1.791031 0.000000 3.555979 7.449157 6.261103 2.125859 4.830507 2.771126 5.124263 4.718600 2.795280 4.464412 4.141069 3.226654 5.716307 1.102160 5.104626 4.072585 6.347651 4.454009 8.388241 6.532534 5.753443 0.000000 3.588661 7.141057 5.517410 2.123065 4.819618 2.743139 5.104013 4.688631 2.777667 4.457482 4.128300 3.234673 5.702738 1.101764 5.089293 4.046446 5.946180 4.418138 7.839084 6.565145 5.981839 1.786801 0.000000 2.278026 6.208797 5.091207 2.088032 4.772209 3.861828 6.094838 6.068267 3.367732 3.983015 4.517079 2.503292 4.935979 1.099615 5.761996 5.228536 5.228440 5.909097 6.975149 5.929847 4.908902 1.810679 1.811795 0.000000 6.145781 7.114122 5.902576 4.596008 2.685782 3.894629 2.096108 4.424614 3.424760 4.004879 2.177019 4.897097 5.025800 5.898674 1.095096 3.320070 5.917648 5.778046 8.205062 4.741194 5.820589 6.126921 6.113289 6.682974 0.000000 7.922806 10.434277 8.738535 5.585757 5.976980 3.248226 2.420313 1.020487 4.337863 6.873391 4.612629 6.798294 8.325408 5.948971 3.761837 2.025545 9.074965 2.174601 11.399497 8.498404 8.940520 5.707600 5.678186 7.046197 4.447926 0.000000 8.442419 11.554603 9.782343 6.138344 7.449626 3.902501 4.423995 2.098271 5.257217 8.043726 6.066662 7.538502 9.549813 5.915258 5.639303 3.377686 10.198467 1.101888 12.440716 9.947920 10.033784 5.481709 5.450060 6.964797 6.519437 2.354222 0.000000 7.044866 10.190482 8.323247 4.818857 6.471976 2.842000 4.118698 2.128427 4.138695 6.879566 5.162434 6.223450 8.363754 4.476645 5.077191 2.838813 8.837269 1.104988 10.970542 8.886786 8.865256 4.264329 3.831754 5.493695 6.077476 2.901051 1.797936 0.000000 7.018439 10.406726 8.827739 4.800447 6.470021 2.827098 4.117022 2.127442 4.126367 6.875307 5.156203 6.207325 8.368341 4.452196 5.074577 2.832580 9.107926 1.104821 11.367802 8.859401 8.709095 3.842159 4.198712 5.474730 6.077948 2.908584 1.797832 1.782340 0.000000 5.702350 2.059139 3.801933 7.541782 6.695541 9.611744 10.248960 11.746599 8.315934 5.751870 7.914690 6.193121 4.448917 8.327358 9.043312 10.439717 3.313502 12.358627 1.098847 4.695634 4.424427 9.211030 8.774066 7.777782 9.055324 12.374417 13.430793 11.979908 12.303276 0.000000 4.647476 2.130712 2.717940 6.422000 6.104129 8.495908 9.408171 10.655416 7.291465 5.076915 7.125893 5.202099 4.126872 7.038282 8.328361 9.417796 2.720683 11.132130 1.102709 4.707154 4.257037 8.008325 7.346723 6.461944 8.521048 11.348705 12.197913 10.642160 11.106474 1.816924 0.000000 5.582096 2.134093 2.726499 6.976155 5.926749 8.792513 9.234154 10.772982 7.554581 5.199172 7.065083 5.780032 4.128241 7.868625 8.066135 9.496944 2.732931 11.454088 1.103136 4.304379 4.548221 8.834792 8.142873 7.499671 8.038258 11.335364 12.486343 11.030176 11.548649 1.817112 1.798242 0.000000 C11H13N5O3 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 0 0 0 250.14939999999984 AuxInfo=1/0/N:18,14,19,13,15,10,11,17,9,12,16,8,7,5,6,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2,17.1,18.1/rA:32O1OO1NN2N2N2NC3C3C3C3CCC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;;;s4s6;s5;s5s9;s1s4s10;s10;s4;s7s11;s6s7s8;s2s3s13;s8;s2;s13;s13;s14;s14;s14;s15;s8;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9619205 0.1781482 0.1607010 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= 9870 NPrTT= 51159 LenC2= 8462 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.07D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 207 207 207 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -924.924392619895 -924.898151090344 0.026241529551 -924.802450065314 0.095701025030 -924.786486161808 0.015963903506 -925.255353161164 -0.468866999355 -925.262764621596 -0.007411460433 -925.272452393806 -0.009687772209 -925.274763521444 -0.002311127638 -925.274953050920 -0.000189529476 -925.274982581606 -0.000029530686 -925.274987056334 -0.000004474728 -925.274927996712 0.000059059622 -925.274924622191 0.000003374521 -925.274928499623 -0.000003877432 -925.274928533183 -0.000000033560 -925.274928580866 -0.000000047683 -925.274928584898 -0.000000004032 -925.274928585577 -0.000000000679 -925.274928585564 0.000000000014 -925.274928585603 -0.000000000039 -925.274928586 20 9.211770426473e+02 -4.962708152770e+03 1.715564278750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753448. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 1.02D+03 2.67D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 3.39D+02 3.16D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 9.39D-01 7.56D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 5.42D-04 1.76D-03. 76 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.03D-07 3.62D-05. 14 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.37D-11 2.62D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.15D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.989 -16.945 155.630 24.189 2.765 98.085 600.099 -94.938 335.402 88.289 -2.308 178.297 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1985.800S 2018-02-22T10:56:00.000+01:00 -18.80406 -18.75740 -18.75102 -14.07580 -14.04415 -14.02670 -14.01570 -14.01517 -10.02792 -10.01985 -10.01728 -10.00724 -9.96562 -9.96089 -9.95586 -9.94640 -9.94303 -9.93318 -9.91848 -1.00513 -0.97174 -0.94417 -0.92771 -0.90687 -0.87534 -0.85580 -0.82490 -0.73805 -0.70281 -0.67847 -0.66431 -0.64247 -0.63034 -0.59038 -0.57493 -0.54670 -0.51651 -0.51003 -0.48578 -0.46598 -0.45241 -0.44942 -0.43875 -0.42791 -0.41923 -0.41726 -0.41111 -0.39302 -0.38619 -0.38357 -0.37809 -0.37241 -0.36888 -0.36681 -0.35598 -0.35094 -0.33117 -0.32300 -0.31332 -0.30203 -0.28296 -0.27679 -0.25574 -0.25389 -0.23478 -0.22577 -0.21845 -0.20553 -0.20270 -0.10646 -0.07191 -0.04547 -0.03977 0.01614 0.04702 0.05274 0.07300 0.08429 0.09356 0.09408 0.10011 0.10658 0.11580 0.12127 0.13867 0.14176 0.15774 0.16378 0.16507 0.16605 0.16991 0.17272 0.17299 0.17946 0.18835 0.19116 0.19312 0.20222 0.20789 0.22594 0.22883 0.23521 0.23966 0.24433 0.25170 0.25853 0.26430 0.27237 0.27746 0.28040 0.28853 0.29274 0.30217 0.30755 0.31382 0.31642 0.32725 0.33663 0.33988 0.34596 0.35337 0.37150 0.37444 0.39420 0.39772 0.40771 0.41266 0.42337 0.43126 0.44364 0.45369 0.46085 0.46824 0.47964 0.49881 0.51385 0.51783 0.52762 0.54093 0.55800 0.56145 0.56530 0.58057 0.61781 0.62567 0.63168 0.64977 0.65433 0.66252 0.67543 0.72060 0.72440 0.72827 0.74391 0.76036 0.78212 0.79026 0.80332 0.80501 0.83073 0.85081 0.85336 0.87470 0.89061 0.89803 0.90949 0.92435 0.93350 0.95958 0.96357 0.99126 1.00321 1.01614 1.03014 1.04443 1.04766 1.06681 1.06834 1.07606 1.09741 1.11927 1.12998 1.15610 1.16977 1.18343 1.18945 1.24465 1.26933 1.36094 1.38174 1.42221 1.46422 1.48208 1.54977 1.65383 1.71527 1.73241 22.31644 22.37611 22.44054 22.46179 22.50734 22.52672 22.55316 22.57132 22.59150 22.65442 22.67584 31.45489 31.48564 31.51973 31.53871 31.56124 41.50128 41.54452 41.56912 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 30 31 32 O O O N 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 H -0.237355 -0.261859 -0.234400 -0.175582 0.051119 -0.082485 -0.051043 -0.322186 0.186332 0.037952 0.038683 0.118765 -0.610029 -0.619390 -0.361986 0.001667 0.276192 -0.603989 -0.503384 0.273309 0.270044 0.247763 0.252022 0.273418 0.268186 0.336188 0.216807 0.248100 0.247554 0.233179 0.246825 0.239581 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 19 O O O N N N N N C C C C C C C C C C C -0.237355 -0.261859 -0.234400 -0.175582 0.051119 -0.082485 -0.051043 0.014002 0.186332 0.037952 0.038683 0.118765 -0.066675 0.153813 -0.093800 0.001667 0.276192 0.108472 0.216201 0.00000 1.42418087e+00 2.93592997e-01 1.82881664e-02 2.93989259e+02 -1.69449862e+01 1.55629878e+02 2.41894938e+01 2.76542954e+00 9.80852558e+01 -6.1940 -0.0007 0.0003 0.0007 3.0212 6.0902 21.6959 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