Gaussian 09 GINC-KIMIK2030 CBGUSER 000295571 EM64L-G09RevD.01 18-Apr-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 192.1298999999999 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s6;s7;s4;s4;s10;s11s14;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19574.inp" -scrdir="/scratch/" chk=000295571.chk nprocshared=4 mem=7GB #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 000295571 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 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 12 13 13 13 14 14 15 8 9 5 8 9 5 12 13 16 17 7 8 10 9 11 14 18 15 19 20 21 22 23 24 25 15 26 27 1.203 1.2041 1.4906 1.4435 1.4417 1.49 1.4885 1.4878 1.117 1.1176 1.4228 1.5042 1.378 1.5043 1.378 1.4153 1.0905 1.4153 1.0905 1.102 1.1077 1.0992 1.0996 1.1044 1.1029 1.3902 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 5 5 12 3 3 3 4 4 16 7 7 8 6 6 9 1 1 3 2 2 3 6 6 14 7 7 15 4 4 4 20 20 21 4 4 4 23 23 24 10 10 15 11 11 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 9 9 12 13 13 4 16 17 16 17 17 8 10 10 9 11 11 3 6 6 3 7 7 14 18 18 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 14 27 27 122.4786 122.7474 112.0926 112.1901 112.5145 112.2009 107.3803 107.1956 107.2355 113.61 112.4167 108.6746 108.816 121.2311 129.9529 108.8182 121.224 129.9577 124.4526 130.5347 104.9617 124.6484 130.3195 104.9987 117.6879 121.4197 120.8923 117.6916 121.4167 120.8916 108.8409 108.9615 114.9123 107.0185 108.3644 108.4617 114.9029 109.0302 108.8353 108.7676 108.1791 106.8268 121.083 118.9031 120.0139 121.0822 118.9052 120.0126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 9 9 5 5 8 8 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 7 7 19 19 10 10 26 26 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 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 4 16 17 4 16 17 1 6 1 6 2 7 2 7 3 16 17 3 16 17 20 21 22 20 21 22 23 24 25 23 24 25 9 11 9 11 1 3 1 3 14 18 14 18 2 3 2 3 15 19 15 19 15 26 15 26 14 27 14 27 11 27 11 27 -85.9115 151.6652 35.1176 74.054 -48.3694 -164.9169 -14.9182 167.441 -176.8006 5.5586 14.4389 -167.4786 176.2649 -5.6526 -105.2918 13.0604 136.9998 127.0592 -114.5886 9.3508 169.4154 53.0413 -68.8807 -62.7689 -179.143 58.935 65.0034 -57.3637 -173.544 -62.6399 174.993 58.8127 -0.16 179.9383 179.8857 -0.016 179.3859 -3.1739 -0.6651 176.7751 -0.112 179.9939 179.9444 0.0503 -178.6345 3.4345 1.2558 -176.6752 0.1268 -179.9757 -179.7517 0.1457 0.1282 -179.8172 -179.9771 0.0774 -0.1102 179.83 179.9917 -0.0681 -0.0176 -179.9571 179.9273 -0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6041 LenP2D= 20556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.49D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00268 0.00524 0.00570 0.00704 0.00834 0.01143 0.01200 0.01616 0.01709 0.01991 0.02048 0.02064 0.02133 0.02197 0.02225 0.03762 0.04051 0.05717 0.06430 0.06853 0.06909 0.07319 0.07366 0.10023 0.13589 0.15467 0.15815 0.15830 0.16000 0.16000 0.16001 0.16007 0.16081 0.16180 0.16421 0.21108 0.21774 0.22000 0.22277 0.22839 0.24518 0.24561 0.24796 0.25003 0.25022 0.25332 0.29729 0.30722 0.31469 0.31993 0.32308 0.32584 0.32837 0.33218 0.33408 0.33593 0.33618 0.33742 0.33848 0.34690 0.34704 0.34754 0.34761 0.34915 0.36486 0.38614 0.39582 0.40839 0.43531 0.45943 0.47841 0.49592 0.85873 1.02932 RFO step: Lambda=-7.05396838D-08. 1 2 3 0.00162709 0.00000160 0.00000000 0.00000123 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.37675 2.37664 2.83030 2.69019 2.69049 2.73251 2.77425 2.77473 2.08851 2.08849 2.67723 2.83566 2.65071 2.83564 2.65071 2.68285 2.06833 2.68274 2.06833 2.09120 2.08537 2.11091 2.11075 2.08518 2.09122 2.67985 2.06989 2.06986 2.16096 2.16243 1.95469 2.06267 2.06194 2.03460 1.98647 1.83733 1.83910 1.94444 1.94325 1.90697 1.89061 2.11951 2.27307 1.89077 2.11974 2.27267 2.18368 2.25528 1.84423 2.18363 2.25550 1.84406 2.05183 2.10827 2.12308 2.05178 2.10834 2.12307 1.91824 1.91650 1.97782 1.87890 1.87739 1.89203 1.97761 1.91551 1.91769 1.89344 1.87755 1.87915 2.11178 2.08820 2.08320 2.11173 2.08832 2.08313 -1.49422 2.65472 0.63976 1.53023 -0.60401 -2.61897 -0.07805 3.06376 -3.11482 0.02699 0.07725 -3.06393 3.11392 -0.02726 -1.83363 0.24044 2.37406 1.83931 -2.36981 -0.23619 2.70606 0.64231 -1.47618 -0.95864 -3.02239 1.14231 1.47548 -0.64395 -2.70709 -1.14324 3.02052 0.95739 -0.00047 -3.14059 3.13923 -0.00089 3.12622 -0.01560 -0.01326 3.12811 0.00044 -3.14019 3.13968 -0.00095 -3.12481 0.01635 0.01514 -3.12688 0.00081 -3.14159 -3.13895 0.00183 0.00003 -3.14067 3.14065 -0.00004 -0.00034 3.14059 -3.14112 -0.00019 -0.00007 -3.14100 3.14062 -0.00031 -0.00009 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00005 0.00003 0.00000 0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 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-0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00005 0.00000 -0.00017 0.00002 -0.00013 -0.00017 0.00001 -0.00001 0.00023 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00004 0.00002 -0.00002 -0.00003 0.00009 -0.00006 -0.00004 0.00005 -0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00004 -0.00062 -0.00081 -0.00077 -0.00029 -0.00047 -0.00044 -0.00002 0.00026 -0.00032 -0.00004 -0.00008 -0.00026 0.00021 0.00004 -0.00070 -0.00065 -0.00055 -0.00013 -0.00008 0.00002 0.00000 -0.00002 0.00000 -0.00052 -0.00054 -0.00051 -0.00024 -0.00033 -0.00025 0.00033 0.00025 0.00032 0.00000 0.00000 0.00002 0.00001 0.00032 0.00003 0.00030 0.00001 0.00001 0.00002 0.00004 0.00005 -0.00021 -0.00002 -0.00021 -0.00002 -0.00004 0.00001 -0.00004 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00017 -0.00003 -0.00004 -0.00023 -0.00015 -0.00014 0.00000 0.00001 0.00010 0.00002 -0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00005 0.00000 -0.00003 -0.00002 0.00002 0.00007 -0.00001 0.00000 0.00000 0.00017 -0.00011 0.00001 0.00032 0.00027 0.00016 0.00013 0.00027 -0.00027 -0.00009 0.00000 -0.00004 -0.00001 -0.00002 0.00003 -0.00004 -0.00002 0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00001 -0.00009 0.00008 0.00001 -0.00007 0.00006 -0.00002 0.00000 -0.00003 -0.00010 -0.00001 0.00015 -0.00003 0.00014 0.00026 -0.00020 -0.00004 -0.00014 0.00000 0.00008 -0.00008 0.00000 0.00007 -0.00008 -0.00140 -0.00155 -0.00151 -0.00060 -0.00075 -0.00071 0.00095 0.00048 0.00024 -0.00023 -0.00080 -0.00058 -0.00007 0.00016 -0.00030 0.00007 -0.00004 -0.00182 -0.00144 -0.00156 -0.00125 -0.00112 -0.00129 0.00028 0.00041 0.00024 0.00204 0.00223 0.00216 0.00050 0.00068 0.00062 -0.00012 -0.00003 -0.00014 -0.00004 -0.00029 0.00021 -0.00027 0.00023 0.00002 -0.00003 0.00000 -0.00005 0.00023 -0.00002 0.00012 -0.00012 0.00005 -0.00008 0.00017 0.00004 -0.00001 -0.00002 0.00005 0.00003 -0.00003 -0.00006 0.00009 0.00007 0.00002 0.00004 0.00003 0.00005 -0.00002 -0.00002 0.00011 -0.00011 -0.00009 -0.00021 -0.00014 -0.00018 0.00006 0.00003 0.00012 -0.00004 -0.00007 -0.00005 -0.00006 -0.00008 -0.00001 -0.00008 -0.00001 0.00002 0.00001 -0.00006 -0.00005 0.00002 0.00005 -0.00005 -0.00001 -0.00001 0.00014 -0.00006 0.00001 0.00016 0.00029 0.00003 -0.00004 0.00028 -0.00028 0.00013 -0.00003 -0.00007 -0.00003 -0.00002 0.00005 -0.00006 -0.00002 0.00008 -0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00011 0.00011 0.00000 -0.00009 0.00009 -0.00001 -0.00001 0.00001 -0.00008 -0.00003 0.00012 0.00006 0.00008 0.00022 -0.00015 -0.00007 -0.00016 0.00002 0.00010 -0.00012 0.00002 0.00010 -0.00012 -0.00203 -0.00236 -0.00228 -0.00089 -0.00122 -0.00115 0.00093 0.00074 -0.00008 -0.00027 -0.00089 -0.00083 0.00014 0.00019 -0.00100 -0.00057 -0.00059 -0.00195 -0.00152 -0.00154 -0.00125 -0.00114 -0.00129 -0.00024 -0.00013 -0.00028 0.00180 0.00190 0.00191 0.00083 0.00093 0.00094 -0.00012 -0.00003 -0.00012 -0.00003 0.00004 0.00024 0.00004 0.00023 0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00004 -0.00008 -0.00014 0.00001 -0.00007 0.00013 0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00008 0.00006 0.00001 0.00003 0.00002 0.00004 2.37673 2.37663 2.83041 2.69008 2.69039 2.73231 2.77411 2.77455 2.08857 2.08852 2.67735 2.83561 2.65065 2.83559 2.65065 2.68278 2.06832 2.68266 2.06832 2.09122 2.08538 2.11084 2.11070 2.08520 2.09127 2.67980 2.06987 2.06985 2.16110 2.16237 1.95470 2.06283 2.06223 2.03463 1.98643 1.83761 1.83882 1.94457 1.94321 1.90690 1.89058 2.11949 2.27311 1.89072 2.11972 2.27275 2.18366 2.25527 1.84426 2.18360 2.25548 1.84411 2.05183 2.10816 2.12319 2.05178 2.10825 2.12316 1.91823 1.91649 1.97782 1.87882 1.87736 1.89215 1.97767 1.91558 1.91792 1.89328 1.87748 1.87900 2.11180 2.08830 2.08308 2.11175 2.08842 2.08301 -1.49625 2.65236 0.63748 1.52934 -0.60523 -2.62012 -0.07711 3.06451 -3.11490 0.02672 0.07636 -3.06477 3.11406 -0.02707 -1.83463 0.23986 2.37347 1.83736 -2.37133 -0.23773 2.70481 0.64117 -1.47747 -0.95888 -3.02252 1.14203 1.47728 -0.64205 -2.70518 -1.14241 3.02145 0.95833 -0.00059 -3.14062 3.13911 -0.00091 3.12626 -0.01536 -0.01322 3.12834 0.00047 -3.14020 3.13972 -0.00096 -3.12478 0.01632 0.01506 -3.12702 0.00082 3.14152 -3.13883 0.00187 0.00000 -3.14070 3.14067 -0.00003 -0.00034 3.14057 -3.14103 -0.00012 -0.00006 -3.14097 3.14064 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000016 0.005118 0.001627 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.462476e-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 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 12 13 13 13 14 14 15 8 9 5 8 9 5 12 13 16 17 7 8 10 9 11 14 18 15 19 20 21 22 23 24 25 15 26 27 1.2577 1.2577 1.4977 1.4236 1.4237 1.446 1.4681 1.4683 1.1052 1.1052 1.4167 1.5006 1.4027 1.5006 1.4027 1.4197 1.0945 1.4196 1.0945 1.1066 1.1035 1.117 1.117 1.1034 1.1066 1.4181 1.0953 1.0953 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 5 5 12 3 3 3 4 4 16 7 7 8 6 6 9 1 1 3 2 2 3 6 6 14 7 7 15 4 4 4 20 20 21 4 4 4 23 23 24 10 10 15 11 11 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 9 9 12 13 13 4 16 17 16 17 17 8 10 10 9 11 11 3 6 6 3 7 7 14 18 18 15 19 19 20 21 22 21 22 22 23 24 25 24 25 25 15 26 26 14 27 27 123.8138 123.8983 111.9956 118.1825 118.1403 116.5739 113.8165 105.271 105.3724 111.4081 111.3399 109.2614 108.324 121.4389 130.2371 108.3333 121.4522 130.2145 125.1156 129.2179 105.6665 125.1128 129.2304 105.6568 117.5612 120.7951 121.6438 117.5581 120.799 121.6428 109.9069 109.8075 113.3206 107.6528 107.5666 108.4055 113.3086 109.7505 109.8758 108.4859 107.5756 107.6675 120.9963 119.6453 119.3584 120.9933 119.652 119.3547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 5 5 9 9 5 5 8 8 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 8 8 10 10 7 7 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 18 18 7 7 19 19 10 10 26 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 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 4 16 17 4 16 17 1 6 1 6 2 7 2 7 3 16 17 3 16 17 20 21 22 20 21 22 23 24 25 23 24 25 9 11 9 11 1 3 1 3 14 18 14 18 2 3 2 3 15 19 15 19 15 26 15 26 14 27 14 27 11 27 11 -85.6125 152.1045 36.6558 87.6758 -34.6072 -150.0559 -4.4717 175.5408 -178.4663 1.5462 4.426 -175.5505 178.4146 -1.5619 -105.0592 13.776 136.0236 105.3844 -135.7804 -13.5327 155.0457 36.8016 -84.5788 -54.9261 -173.1702 65.4494 84.5387 -36.8956 -155.1046 -65.5026 173.0631 54.8541 -0.0267 -179.9425 179.8649 -0.0509 179.1193 -0.8939 -0.7596 179.2272 0.0253 -179.9199 179.8905 -0.0547 -179.0382 0.937 0.8677 -179.1571 0.0465 180.0001 -179.8488 0.1048 0.0016 -179.9469 179.9462 -0.0022 -0.0196 179.9423 -179.9727 -0.0108 -0.0041 -179.9661 179.9445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s6;s7;s4;s4;s10;s11s14;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630873 0.000000 2.344274 2.345687 0.000000 3.578629 3.387236 2.401905 0.000000 2.950798 2.957682 1.490641 1.490033 0.000000 2.462119 3.556578 2.338221 4.315297 3.766848 0.000000 3.556278 2.461060 2.337474 4.268605 3.767669 1.422800 0.000000 1.203031 3.540985 1.443453 3.256780 2.572236 1.504196 2.380652 0.000000 3.538873 1.204121 1.441676 3.149500 2.573986 2.380755 1.504281 2.393184 0.000000 3.174118 4.823944 3.691743 5.561570 5.080386 1.377955 2.440529 2.612161 3.694397 0.000000 4.824226 3.171459 3.690837 5.489041 5.081683 2.440464 1.377979 3.694276 2.612310 2.851582 0.000000 4.981670 3.291553 3.345873 1.488483 2.472062 5.290854 4.869160 4.470522 3.572532 6.583526 5.895603 0.000000 3.896982 4.867144 3.541845 1.487850 2.476228 5.263190 5.506929 4.019396 4.533583 6.368657 6.769297 2.470406 0.000000 4.556724 5.213706 4.668942 6.553646 6.127650 2.390470 2.773552 3.847035 4.257670 1.415337 2.442813 7.381560 7.500566 0.000000 5.215175 4.554293 4.668593 6.523815 6.128182 2.773496 2.390523 4.257540 3.847180 2.442837 1.415322 7.092463 7.669772 1.390189 0.000000 3.902875 2.746216 2.110469 2.191108 1.116964 4.433180 4.156500 3.412866 2.766490 5.787925 5.360726 2.539023 3.223795 6.713869 6.538656 0.000000 2.611870 3.978756 2.111493 2.177022 1.117640 4.109646 4.432338 2.690673 3.446416 5.298217 5.796220 3.345500 2.516780 6.495540 6.699666 1.815534 0.000000 3.057579 5.713507 4.237348 5.964404 5.489960 2.157475 3.437337 2.920860 4.536099 1.090518 3.942096 7.139038 6.549048 2.185705 3.431270 6.297518 5.504117 0.000000 5.713248 3.053925 4.235936 5.844619 5.492065 3.437250 2.157443 4.535972 2.920972 3.942069 1.090492 5.984588 7.223534 3.431221 2.185661 5.590451 6.328186 5.032580 0.000000 5.565844 3.997650 4.134542 2.118856 3.408023 5.801062 5.391466 5.088094 4.260610 7.002678 6.312864 1.102036 2.731695 7.739781 7.444959 3.622625 4.219299 7.542569 6.378086 0.000000 5.152492 2.380048 3.145374 2.124662 2.660219 4.971766 4.279119 4.406801 2.937612 6.284169 5.162400 1.107736 3.419387 6.917831 6.449581 2.502088 3.717485 6.981122 5.106348 1.776555 0.000000 5.630642 3.929181 4.018311 2.191409 2.868404 6.155465 5.735685 5.217175 4.336955 7.483149 6.781987 1.099219 2.791578 8.321813 8.023528 2.620419 3.566080 8.010612 6.820386 1.784958 1.790682 0.000000 4.572373 5.408672 4.168137 2.191030 2.843723 6.102046 6.309203 4.769775 5.201968 7.250316 7.597526 2.819090 1.099595 8.411691 8.559820 3.313224 2.685303 7.412564 8.002773 3.193340 3.826975 2.697065 0.000000 3.177839 5.267625 3.507177 2.122521 2.698877 4.912623 5.437626 3.588741 4.690764 5.877785 6.741004 3.415578 1.104440 7.115280 7.479194 3.647819 2.397388 5.892586 7.344833 3.700754 4.233082 3.819803 1.791741 0.000000 4.644064 5.400792 4.321284 2.118871 3.416038 5.819362 6.018700 4.729048 5.129008 6.848130 7.185364 2.699905 1.102890 7.905388 8.050067 4.131593 3.592279 7.030705 7.601523 2.494472 3.702155 3.101038 1.783870 1.772391 0.000000 5.313569 6.300811 5.698300 7.545124 7.140859 3.376826 3.864472 4.759066 5.346865 2.164699 3.429621 8.415903 8.410208 1.090946 2.154076 7.762902 7.438977 2.502599 4.330306 8.732707 7.980964 9.369756 9.338838 7.949570 8.780397 0.000000 6.302349 5.310591 5.697784 7.498876 7.141677 3.864405 3.376873 5.346729 4.759213 3.429624 2.164699 7.959825 8.678395 2.154053 1.090935 7.491164 7.755405 4.330330 2.502588 8.262571 7.247290 8.893246 9.576128 8.525087 9.012066 2.481565 0.000000 1.2084396 0.4060490 0.3318355 -10.02121 -9.96552 -9.93483 -9.93455 -9.93087 -9.93075 -9.92989 -9.92952 -9.90867 -9.90311 -1.00773 -0.99765 -0.88136 -0.83329 -0.80521 -0.72513 -0.71040 -0.65290 -0.63554 -0.60866 -0.58422 -0.55524 -0.54296 -0.51465 -0.47225 -0.45357 -0.44172 -0.43269 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1.45614 1.48467 1.67538 1.72669 22.25074 22.47450 22.50590 22.55752 22.56134 22.57229 22.57722 22.60802 22.67463 22.67984 22.78602 31.50148 31.51459 41.53792 41.55730 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13244 0.85921 0.97474 0.83188 1.25059 1.13884 1.02142 0.37051 0.27653 0.31513 1.13243 0.85921 0.97335 0.83519 1.27790 1.07265 1.06267 0.39503 0.22525 0.34337 1.15934 0.83085 0.83174 0.71849 0.96750 0.98909 1.09220 0.12647 0.12348 0.37530 1.15948 0.83086 0.84010 0.72605 1.07185 0.96031 0.95742 0.28599 0.09791 0.14410 1.17439 0.81426 0.73767 0.67906 0.75217 0.97700 0.86393 0.06525 0.21826 0.09366 1.17431 0.81376 0.75256 0.48419 0.90475 0.90963 0.81404 -0.01051 -0.15627 0.13735 1.17430 0.81375 0.75242 0.48481 0.91152 0.89451 0.82256 -0.01849 -0.14073 0.12339 1.17450 0.81386 0.79463 0.20720 0.90354 0.83308 0.77361 0.13062 0.11597 0.13844 1.17450 0.81385 0.79448 0.21141 0.89526 0.85216 0.76258 0.14200 0.09133 0.15140 1.17436 0.81400 0.75476 0.55147 0.90720 0.92870 0.79100 0.05837 0.18224 0.20433 1.17436 0.81400 0.75478 0.55089 0.90819 0.92711 0.79160 0.05451 0.19280 0.19867 1.17428 0.81431 0.73379 0.70191 0.94305 0.84951 0.89088 0.21155 0.14961 0.18191 1.17429 0.81435 0.73532 0.69168 0.86386 0.86763 0.94895 0.14797 0.15451 0.24093 1.17441 0.81413 0.75923 0.51105 0.92140 0.90611 0.78543 0.10742 0.06540 0.16965 1.17440 0.81413 0.75914 0.51103 0.92688 0.89436 0.79185 0.13542 0.00582 0.20174 0.50734 0.25247 0.50498 0.25249 0.51336 0.21800 0.51341 0.21793 0.51431 0.25950 0.50835 0.21575 0.51647 0.28340 0.51671 0.28130 0.51220 0.23777 0.51359 0.25895 0.51664 0.24348 0.51665 0.24354 1.2599 0.2051 0.5255 1.3804 -65.8623 -93.6937 -89.6813 3.9869 1.9733 2.7307 17.2168 -10.6146 -6.6022 3.9869 1.9733 2.7307 43.9868 18.4480 0.2413 25.6509 6.5014 12.3625 4.2116 -8.1108 0.7516 -11.9415 -2923.8204 -886.5081 -425.4619 -99.0433 82.4992 -115.9178 157.4211 14.3981 147.4904 -626.6407 -600.6094 -222.8131 27.8973 0.0975 -46.9194 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 0 192.1298999999999 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s6;s7;s4;s4;s10;s11s14;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710199 0.000000 2.380825 2.380888 0.000000 3.593468 3.626294 2.466400 0.000000 2.989636 2.991422 1.497732 1.445984 0.000000 2.494017 3.590786 2.330664 4.504787 3.782683 0.000000 3.590685 2.494088 2.330631 4.512876 3.783087 1.416730 0.000000 1.257721 3.563675 1.423587 3.341939 2.577376 1.500566 2.365490 0.000000 3.563775 1.257666 1.423744 3.359944 2.578527 2.365620 1.500556 2.360483 0.000000 3.203340 4.881307 3.708184 5.775114 5.118961 1.402697 2.459214 2.634105 3.706314 0.000000 4.881334 3.203111 3.708085 5.788110 5.119495 2.459372 1.402695 3.706288 2.633853 2.880269 0.000000 5.001899 3.684304 3.464606 1.468070 2.500245 5.515129 5.193906 4.569133 3.891522 6.827787 6.295079 0.000000 3.644370 5.036261 3.467097 1.468322 2.499910 5.189439 5.528723 3.874682 4.590279 6.284564 6.847755 2.497964 0.000000 4.592014 5.269159 4.687958 6.817330 6.170103 2.413703 2.798982 3.867012 4.277832 1.419705 2.469780 7.699459 7.471893 0.000000 5.269344 4.591758 4.687929 6.822768 6.170328 2.799170 2.413612 4.277960 3.866799 2.469867 1.419646 7.472618 7.711736 1.418114 0.000000 3.948205 2.648682 2.082452 2.116355 1.105193 4.376786 4.071467 3.380315 2.670291 5.758781 5.283703 2.571452 3.332552 6.669948 6.473432 0.000000 2.666394 3.938751 2.083799 2.115507 1.105179 4.076868 4.375808 2.680255 3.375725 5.291238 5.756068 3.333259 2.568932 6.477916 6.670212 1.802422 0.000000 3.062822 5.766866 4.244608 6.124429 5.516371 2.176590 3.452359 2.939526 4.539373 1.094514 3.974732 7.312595 6.394089 2.200904 3.468826 6.275232 5.501595 0.000000 5.766823 3.062464 4.244414 6.146055 5.517205 3.452494 2.176627 4.539258 2.939160 3.974729 1.094512 6.416553 7.341823 3.468745 2.200838 5.490424 6.269301 5.069154 0.000000 5.481129 4.329086 4.151198 2.118055 3.391389 5.937258 5.644076 5.089705 4.499420 7.158900 6.659737 1.106618 2.737775 7.984598 7.769040 3.622001 4.199096 7.620352 6.777352 0.000000 5.255641 2.832694 3.302486 2.114462 2.637900 5.289688 4.699805 4.573131 3.330825 6.637774 5.664141 1.103528 3.428453 7.351463 6.938804 2.394200 3.650988 7.268105 5.634396 1.784102 0.000000 5.710037 4.432701 4.250692 2.168272 3.025614 6.441006 6.131213 5.388915 4.748699 7.777774 7.251039 1.117043 2.871851 8.691107 8.463920 2.871254 3.646704 8.226467 7.331001 1.794034 1.801104 0.000000 4.408077 5.733312 4.252404 2.168283 3.024711 6.129343 6.450828 4.738823 5.403147 7.245368 7.792275 2.872083 1.116959 8.464864 8.700767 3.644323 2.869312 7.317323 8.247328 3.202551 3.881295 2.802484 0.000000 2.792224 5.283775 3.305639 2.113890 2.636802 4.698774 5.304008 3.317048 4.592242 5.658090 6.657647 3.427725 1.103429 6.941899 7.365540 3.649318 2.390216 5.616963 7.294989 3.710052 4.217086 3.881093 1.801867 0.000000 4.272568 5.530601 4.153579 2.117889 3.391093 5.635184 5.955548 4.474200 5.118825 6.641023 7.187323 2.736839 1.106626 7.765084 8.001019 4.199054 3.619368 6.740285 7.663508 2.509339 3.710267 3.200889 1.794075 1.784196 0.000000 5.357564 6.359178 5.725920 7.814504 7.192519 3.410996 3.894183 4.793325 5.371851 2.180293 3.454183 8.732859 8.375122 1.095337 2.175752 7.729888 7.436123 2.535793 4.366108 8.976213 8.417066 9.733433 9.373621 7.777262 8.627691 0.000000 6.359353 5.357307 5.725885 7.822905 7.192872 3.894356 3.410952 5.371967 4.793107 3.454225 2.180301 8.379507 8.748919 2.175701 1.095324 7.430488 7.729092 4.366131 2.535822 8.637529 7.777228 9.375076 9.745875 8.434356 8.998658 2.492069 0.000000 1.2167463 0.3904492 0.3176553 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6018 LenP2D= 20432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.152768004629 -685.229999210145 -0.077231205515 -685.335916265653 -0.105917055509 -684.832251903924 0.503664361730 -685.400179490546 -0.567927586623 -685.440295180518 -0.040115689972 -685.441076022650 -0.000780842132 -685.441105386058 -0.000029363407 -685.441108592563 -0.000003206506 -685.441057672457 0.000050920107 -685.441057513959 0.000000158498 -685.441057986256 -0.000000472297 -685.441058106449 -0.000000120193 -685.441058112521 -0.000000006072 -685.441058112571 -0.000000000050 -685.441058112684 -0.000000000113 -685.441058112667 0.000000000017 -685.441058113 17 6.826573870701e+02 -3.535688191495e+03 1.199080474539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.95684579e-01 8.06927087e-02 2.06761952e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 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 -0.031731245 0.062582488 -0.034800294 -0.018137118 -0.069987614 0.028611349 0.003137710 0.001108263 -0.000093199 -0.017308530 -0.007416006 -0.012302382 0.011358704 0.003636230 0.003198429 -0.015655604 -0.013466393 0.002441996 -0.017683976 0.008053198 -0.008014722 0.028004115 -0.068442356 0.031577628 0.015719836 0.070750067 -0.035952481 0.009341521 0.012033826 -0.002392439 0.011173157 -0.007895165 0.007163596 0.014729999 0.002976152 0.008371761 0.011610456 0.007266666 0.006599021 0.003291849 0.015707298 -0.006113662 0.006005241 -0.013988900 0.008098733 0.000339105 0.005456440 0.003477922 0.003174966 -0.002978731 0.008403021 -0.000913495 0.002450766 -0.001322842 -0.000410774 -0.002706901 0.001117746 -0.001703146 0.001181275 0.001497377 -0.003173514 0.001554477 -0.001129911 -0.008382529 -0.003181942 -0.005590631 -0.007541299 -0.004829155 -0.004606308 -0.000270699 -0.000532216 -0.000995396 -0.000875969 -0.000507042 0.001430811 0.002891315 0.001272464 0.000339287 0.003009924 -0.000097190 0.000985591 0.070750067 0.018835698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.455050380170 -685.455098396763 -0.000048016593 -685.455098013464 0.000000383299 -685.455098537288 -0.000000523824 -685.455098580445 -0.000000043157 -685.455098590728 -0.000000010283 -685.455098591112 -0.000000000384 -685.455098591131 -0.000000000019 -685.455098591159 -0.000000000028 -685.455098591 9 6.821746397687e+02 -3.515094065456e+03 1.189029523128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768552 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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 H 1S 2S 17 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|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 1.13254 0.85913 0.97775 0.85733 1.24874 1.11198 1.00717 0.38706 0.29442 0.33922 1.13254 0.85913 0.97779 0.85716 1.29313 1.04234 1.03239 0.42633 0.23644 0.35790 1.15931 0.83085 0.83269 0.70868 0.98245 0.98340 1.09466 0.12278 0.09416 0.37962 1.15914 0.83132 0.81373 0.64452 1.09012 0.96007 1.03107 0.26923 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0.51083 0.28893 0.51089 0.28917 0.51087 0.22978 0.51277 0.26635 0.51433 0.24781 0.51434 0.24777 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 O O 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 -0.215337 -0.215154 -0.188591 -0.049835 -0.394042 0.181322 0.181451 0.109010 0.107463 -0.354430 -0.354591 -0.625948 -0.626153 -0.210751 -0.210753 0.247035 0.247121 0.268541 0.268604 0.221118 0.257751 0.200247 0.199940 0.259350 0.220878 0.237859 0.237892 0.00000 6.35484377e-01 1.76092572e-01 1.97578267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6152 0.4476 0.5022 1.7497 -66.7901 -94.7764 -89.5661 4.6231 1.1193 3.1523 16.9208 -11.0655 -5.8553 4.6231 1.1193 3.1523 57.1040 23.8529 -5.9324 25.4883 6.1983 12.7932 1.6909 -5.7448 -1.6161 -11.4256 -3073.1158 -952.5604 -368.8882 -110.7938 88.5945 -119.6247 151.1819 27.2745 140.5429 -657.2765 -626.0548 -221.8643 24.6560 2.1069 -51.8297 0 -685.4550986 9.507E-9 3.148E-5 12.5801774,-8.2269333,-4.3532441,3.4371565,0.8321725,2.3436232 C01 [X(C11H12N2O2)] 0.6354844 0.1760926 0.1975783 @ 0.000034463 -0.000072359 0.000036093 0.000016173 0.000048559 -0.000009379 -0.000014492 0.000036030 0.000055694 -0.000054282 0.000048764 -0.000006556 0.000050985 -0.000049229 0.000032486 -0.000001253 0.000082279 -0.000037309 0.000033106 -0.000095418 0.000025473 -0.000014835 0.000039623 -0.000051982 -0.000030863 -0.000003096 -0.000002401 0.000026257 -0.000034825 0.000025932 0.000018362 0.000045989 -0.000015045 -0.000004399 0.000008915 -0.000045772 0.000042069 -0.000103502 0.000019852 -0.000033086 0.000001478 -0.000013037 -0.000032285 -0.000021175 -0.000000603 -0.000020502 -0.000029133 -0.000025171 -0.000002776 0.000012011 0.000005993 -0.000015475 -0.000009422 -0.000009355 -0.000016266 -0.000001711 0.000000719 0.000004242 0.000009544 0.000003330 0.000004406 0.000003427 0.000009160 0.000010980 0.000013024 0.000011716 0.000004611 0.000023943 -0.000000235 -0.000008617 0.000016338 -0.000006625 -0.000005849 0.000032577 0.000000728 0.000007538 -0.000018766 0.000002296 0.000001787 0.000016134 -0.000006001 192.1298999999999 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s6;s7;s4;s4;s10;s11s14;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000295571 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s6;s7;s4;s4;s10;s11s14;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19594.inp" -scrdir="/scratch/" chk=000295571-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 000295571 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 16 16 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 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 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 (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| 0.000201 0.000058 0.063497 0.022907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.357301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 958.4348538941 174 408 174 54 54 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 27 27 27 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 0 192.1298999999999 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s6;s7;s4;s4;s10;s11s14;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.710199 0.000000 2.380825 2.380887 0.000000 3.593468 3.626294 2.466399 0.000000 2.989636 2.991421 1.497732 1.445984 0.000000 2.494017 3.590785 2.330664 4.504786 3.782682 0.000000 3.590685 2.494088 2.330631 4.512876 3.783086 1.416730 0.000000 1.257721 3.563675 1.423587 3.341939 2.577376 1.500566 2.365489 0.000000 3.563775 1.257666 1.423744 3.359944 2.578527 2.365620 1.500555 2.360483 0.000000 3.203340 4.881306 3.708183 5.775113 5.118960 1.402697 2.459213 2.634104 3.706313 0.000000 4.881335 3.203112 3.708086 5.788110 5.119495 2.459372 1.402695 3.706289 2.633853 2.880269 0.000000 5.001898 3.684304 3.464605 1.468069 2.500245 5.515129 5.193906 4.569133 3.891522 6.827787 6.295079 0.000000 3.644369 5.036260 3.467096 1.468322 2.499910 5.189439 5.528722 3.874682 4.590278 6.284564 6.847755 2.497963 0.000000 4.592014 5.269159 4.687958 6.817330 6.170103 2.413703 2.798982 3.867012 4.277831 1.419706 2.469780 7.699459 7.471893 0.000000 5.269344 4.591758 4.687929 6.822768 6.170327 2.799170 2.413612 4.277960 3.866799 2.469868 1.419646 7.472618 7.711735 1.418114 0.000000 3.948206 2.648681 2.082453 2.116354 1.105194 4.376786 4.071467 3.380316 2.670291 5.758781 5.283704 2.571451 3.332552 6.669949 6.473433 0.000000 2.666394 3.938750 2.083798 2.115507 1.105179 4.076866 4.375807 2.680254 3.375724 5.291237 5.756068 3.333258 2.568931 6.477916 6.670211 1.802422 0.000000 3.062822 5.766866 4.244608 6.124429 5.516370 2.176590 3.452358 2.939526 4.539372 1.094514 3.974732 7.312595 6.394089 2.200904 3.468826 6.275232 5.501594 0.000000 5.766824 3.062464 4.244414 6.146055 5.517205 3.452495 2.176628 4.539258 2.939159 3.974730 1.094512 6.416553 7.341822 3.468746 2.200839 5.490424 6.269301 5.069154 0.000000 5.481130 4.329086 4.151198 2.118055 3.391390 5.937258 5.644076 5.089706 4.499421 7.158900 6.659738 1.106619 2.737775 7.984598 7.769040 3.622001 4.199097 7.620352 6.777352 0.000000 5.255641 2.832694 3.302486 2.114462 2.637900 5.289688 4.699805 4.573131 3.330826 6.637774 5.664141 1.103528 3.428452 7.351463 6.938804 2.394200 3.650988 7.268105 5.634396 1.784102 0.000000 5.710037 4.432701 4.250691 2.168272 3.025614 6.441006 6.131213 5.388915 4.748699 7.777774 7.251039 1.117043 2.871851 8.691107 8.463920 2.871254 3.646704 8.226467 7.331000 1.794034 1.801105 0.000000 4.408078 5.733312 4.252404 2.168284 3.024711 6.129343 6.450828 4.738823 5.403147 7.245368 7.792276 2.872083 1.116960 8.464865 8.700767 3.644323 2.869312 7.317323 8.247328 3.202552 3.881295 2.802485 0.000000 2.792224 5.283774 3.305638 2.113890 2.636802 4.698773 5.304007 3.317048 4.592242 5.658089 6.657647 3.427724 1.103429 6.941898 7.365540 3.649318 2.390215 5.616962 7.294988 3.710053 4.217086 3.881093 1.801867 0.000000 4.272568 5.530601 4.153579 2.117889 3.391093 5.635184 5.955548 4.474200 5.118826 6.641023 7.187323 2.736839 1.106626 7.765084 8.001019 4.199054 3.619368 6.740286 7.663508 2.509339 3.710267 3.200889 1.794075 1.784197 0.000000 5.357564 6.359177 5.725920 7.814504 7.192518 3.410996 3.894183 4.793325 5.371851 2.180293 3.454183 8.732859 8.375121 1.095337 2.175753 7.729888 7.436122 2.535792 4.366109 8.976213 8.417066 9.733432 9.373621 7.777261 8.627691 0.000000 6.359353 5.357308 5.725886 7.822905 7.192872 3.894357 3.410953 5.371967 4.793107 3.454225 2.180301 8.379507 8.748918 2.175701 1.095324 7.430488 7.729092 4.366131 2.535823 8.637529 7.777228 9.375076 9.745876 8.434355 8.998658 2.492069 0.000000 C11H12N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:12,13,14,15,10,11,5,6,7,8,9,4,3,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:27O1O1NNCC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;;s3s4;;s6;s1s3s6;s2s3s7;s6;s7;s4;s4;s10;s11s14;s5;s5;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2167465 0.3904492 0.3176553 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= 6555 NPrTT= 33762 LenC2= 6018 LenP2D= 20432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.85D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -685.161651133869 -685.227992062835 -0.066340928966 -685.344754011852 -0.116761949017 -684.751792182131 0.592961829721 -685.409986367473 -0.658194185342 -685.448420822611 -0.038434455138 -685.454855723458 -0.006434900848 -685.455031457121 -0.000175733663 -685.455041668402 -0.000010211280 -685.455075762567 -0.000034094165 -685.455075595432 0.000000167134 -685.455076081319 -0.000000485886 -685.455076150809 -0.000000069490 -685.455076219870 -0.000000069061 -685.455076221147 -0.000000001277 -685.455076221318 -0.000000000171 -685.455076221358 -0.000000000040 -685.455076221374 -0.000000000015 -685.455076221 18 6.821747919899e+02 -3.515094460657e+03 1.189029738552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 402653184 MDV= 286633452 LenX= 286633452 LenY= 286602735 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595606. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 4.62D+02 1.60D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 2.61D+02 3.30D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 7.25D-01 1.10D-01. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 3.76D-04 2.41D-03. 60 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 4.04D-08 2.29D-05. 9 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 4.80D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.01D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.980 -0.132 148.682 -12.552 -0.122 76.693 312.969 -0.820 379.031 -36.334 -0.404 122.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1245.700S 2018-04-18T09:16:14.000+02:00 -18.76855 -18.76852 -14.04815 -13.99118 -10.02544 -10.02538 -9.96704 -9.94028 -9.93999 -9.93669 -9.93667 -9.93586 -9.93557 -9.91013 -9.90975 -0.98379 -0.96647 -0.88573 -0.83841 -0.80376 -0.72745 -0.70823 -0.65888 -0.63983 -0.61628 -0.58940 -0.55966 -0.54383 -0.51239 -0.47328 -0.45534 -0.44428 -0.43356 -0.42437 -0.41378 -0.41100 -0.40323 -0.38761 -0.37702 -0.37455 -0.35509 -0.34907 -0.34442 -0.34429 -0.33505 -0.33244 -0.33060 -0.32278 -0.25684 -0.25500 -0.24713 -0.23885 -0.22272 -0.16264 -0.12096 -0.07722 -0.02104 0.01422 0.07581 0.08347 0.09532 0.09882 0.10418 0.11010 0.11089 0.11571 0.12223 0.12835 0.13435 0.15178 0.15297 0.16257 0.17906 0.17941 0.18901 0.19195 0.20523 0.21313 0.21558 0.21755 0.22313 0.24420 0.24744 0.26155 0.27174 0.27297 0.28297 0.29143 0.30076 0.31260 0.31673 0.32191 0.32443 0.32650 0.34413 0.34626 0.35165 0.35631 0.36584 0.36688 0.38181 0.38273 0.39790 0.41806 0.42467 0.43623 0.43903 0.44887 0.45143 0.47070 0.48704 0.49642 0.52599 0.53231 0.55455 0.59612 0.60049 0.60771 0.63694 0.66351 0.66751 0.67921 0.72155 0.73227 0.75362 0.76627 0.78263 0.79570 0.82005 0.82151 0.85529 0.89090 0.89710 0.91599 0.92673 0.93456 0.96524 0.97832 0.99392 1.03036 1.03725 1.03852 1.07908 1.09222 1.11282 1.13074 1.15753 1.16674 1.16782 1.17352 1.19628 1.22473 1.25741 1.28038 1.42106 1.43784 1.48733 1.67499 1.73004 22.24017 22.46712 22.49933 22.54749 22.55653 22.55936 22.57292 22.59563 22.66356 22.67094 22.76995 31.49697 31.50285 41.53358 41.55602 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 O O 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 -0.215403 -0.215142 -0.188589 -0.049958 -0.393948 0.181213 0.181458 0.109250 0.107410 -0.354492 -0.354610 -0.625943 -0.626014 -0.210738 -0.210758 0.247001 0.247098 0.268581 0.268609 0.221120 0.257749 0.200246 0.199945 0.259305 0.220855 0.237862 0.237891 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 O O N N C C C C C C C C C C C -0.215403 -0.215142 -0.188589 -0.049958 0.100151 0.181213 0.181458 0.109250 0.107410 -0.085911 -0.086001 0.053173 0.054091 0.027124 0.027133 0.00000 -6.44467455e-01 -5.84836805e-03 2.42354348e-01 1.87979566e+02 -1.32389167e-01 1.48682334e+02 -1.25519509e+01 -1.22384304e-01 7.66927623e+01 -10.5256 -0.0010 -0.0007 0.0005 6.2231 11.8142 26.6619 47.5204 53.1490 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 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 26.3024 47.5001 53.1265 89.4227 138.7746 144.5355 178.8694 182.2346 193.7514 202.2582 242.9956 308.9213 341.3078 406.7486 425.5065 429.2123 455.9725 523.9820 542.1161 606.5618 659.5792 675.7025 693.5724 720.1454 784.1330 793.2744 817.6598 824.5406 906.3478 910.2244 951.0977 974.3902 1005.9670 1012.5441 1056.9317 1064.2659 1071.9617 1088.4757 1104.0407 1134.0701 1162.7393 1170.6713 1189.1180 1267.8434 1277.3025 1283.9195 1329.1959 1366.4451 1397.2535 1415.8661 1433.0198 1434.6223 1452.6895 1453.0755 1463.9344 1470.3826 1478.4208 1483.4233 1501.8330 1614.1207 1614.2558 1623.7554 1671.3632 2877.9002 2886.0343 3004.9540 3010.6521 3011.0664 3067.9528 3081.6041 3083.7688 3138.4552 3152.0771 3163.7394 3173.7808 3.4128 3.3757 3.1866 2.3611 5.0289 5.3327 1.1695 3.6350 2.4918 1.8751 7.1182 5.3865 6.2670 2.8463 1.7928 2.9612 4.8863 7.1054 7.6895 9.2546 4.8231 6.4572 5.5683 3.1848 5.5251 1.7161 4.2761 4.5853 1.3825 7.5665 2.9827 1.4126 1.3440 2.1037 2.0589 1.4580 2.6029 1.6559 1.8239 1.3708 1.4567 2.0177 2.0148 3.0270 4.0586 1.5604 3.1741 1.3561 1.3480 5.4585 1.1177 1.1399 2.4628 2.6954 1.1591 1.0453 1.0482 1.0504 1.0761 7.6976 9.3767 9.3800 11.6753 1.0536 1.0550 1.0604 1.0780 1.0767 1.1060 1.0993 1.0992 1.0863 1.0905 1.0955 1.1004 0.0014 0.0045 0.0053 0.0111 0.0571 0.0656 0.0220 0.0711 0.0551 0.0452 0.2476 0.3029 0.4301 0.2775 0.1912 0.3214 0.5986 1.1494 1.3315 2.0061 1.2363 1.7370 1.5782 0.9731 2.0016 0.6363 1.6844 1.8367 0.6691 3.6935 1.5897 0.7902 0.8014 1.2707 1.3552 0.9730 1.7623 1.1559 1.3098 1.0388 1.1604 1.6292 1.6785 2.8668 3.9013 1.5155 3.3040 1.4919 1.5506 6.4471 1.3523 1.3823 3.0621 3.3532 1.4636 1.3316 1.3499 1.3618 1.4300 11.8162 14.3961 14.5712 19.2159 5.1412 5.1775 5.6414 5.7572 5.7515 6.1336 6.1506 6.1585 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