Gaussian 09 GINC-KIMIK2021 CBGUSER 000250938 EM64L-G09RevD.01 9-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 184.10789999999997 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,7,10,14,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s4s6;s8;s9s11;s1;s3s4s5;s8;s9;s11;s12;s4;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13928.inp" -scrdir="/scratch/" chk=000250938.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 000250938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 11 11 12 13 13 13 7 13 10 14 10 14 19 14 23 24 7 8 10 9 11 15 12 16 12 17 18 20 21 22 1.3637 1.4516 1.2078 1.2122 1.4301 1.4482 1.0241 1.3999 1.0074 1.013 1.4026 1.4123 1.4849 1.4217 1.3858 1.0919 1.3824 1.0893 1.4108 1.0874 1.0914 1.096 1.0962 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 14 14 14 23 7 7 8 1 1 6 6 6 11 7 7 12 2 2 4 8 8 12 9 9 11 1 1 1 20 20 21 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 14 19 19 23 24 24 8 10 10 6 9 9 11 15 15 12 16 16 4 6 6 12 17 17 11 18 18 20 21 22 21 22 22 4 5 5 120.7637 122.5177 118.9444 117.7525 121.5624 117.5356 115.2443 118.6084 123.4832 117.8976 128.497 110.9066 120.5795 120.9866 118.8493 120.1639 119.4429 118.5171 122.0379 120.9215 126.8774 112.1647 119.8372 120.5205 119.6412 120.5213 120.0387 119.4393 110.9239 110.6258 101.3904 112.1282 110.7831 110.5045 122.6215 122.9919 114.1594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 14 14 19 19 10 10 19 19 23 23 24 24 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 15 15 7 7 16 16 8 8 17 17 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 7 7 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 6 9 20 21 22 2 6 2 6 3 5 3 5 3 4 3 4 1 9 1 9 11 15 11 15 2 4 2 4 12 16 12 16 12 17 12 17 11 18 11 18 9 18 9 18 11.5845 -169.9235 53.023 -72.0628 170.7036 23.4862 -158.5606 -166.8983 11.0548 46.3568 -138.9713 -123.3758 51.2961 -163.369 21.9814 -11.1508 174.1996 -179.7476 1.8887 -0.9692 -179.3329 -1.473 178.3583 179.6798 -0.489 -88.314 93.8812 90.4726 -87.3322 -179.7731 0.7415 -1.1439 179.3706 0.3009 179.919 -179.5282 0.09 -0.0617 -179.7351 179.405 -0.2684 0.4798 -179.8449 -179.1418 0.5335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5077 LenP2D= 17459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.99D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00352 0.01034 0.01318 0.01566 0.01653 0.01726 0.01847 0.01905 0.02026 0.02043 0.02092 0.02119 0.02148 0.02199 0.02643 0.03438 0.04570 0.05150 0.09945 0.10649 0.15008 0.15588 0.15939 0.15992 0.16002 0.16007 0.16021 0.16075 0.16349 0.16860 0.20038 0.22004 0.22624 0.24079 0.24394 0.24696 0.24884 0.25438 0.26519 0.32267 0.33765 0.33909 0.34071 0.34500 0.34645 0.34863 0.34886 0.35230 0.37385 0.38873 0.39353 0.40319 0.41602 0.43673 0.43836 0.44810 0.45304 0.46171 0.46368 0.46724 0.50032 0.67548 0.80496 0.89084 2.45317 RFO step: Lambda=-9.30114773D-08. 1 2 3 0.00138348 0.00000111 0.00000000 0.00000062 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.64411 2.78966 2.37069 2.37008 2.67406 2.72011 1.93569 2.62782 1.92480 1.92463 2.69596 2.68799 2.86980 2.68625 2.66116 2.07231 2.65592 2.06776 2.67704 2.06818 2.06999 2.08456 2.08711 2.07883 2.11990 2.19396 2.02555 2.05717 2.14096 2.04372 2.07674 2.07176 2.17396 2.03741 2.22067 1.97839 2.08372 2.12410 2.06850 2.09048 2.11096 2.05110 2.12111 2.15516 2.17414 1.95264 2.07857 2.09809 2.10650 2.09712 2.08635 2.09967 1.94152 1.95220 1.81981 1.91401 1.92615 1.90822 2.16397 2.16183 1.95610 0.30495 -2.86777 0.91202 -1.23502 2.98805 0.26354 -2.92953 -3.00358 0.08653 0.48838 -2.70601 -2.52563 0.56317 -2.87784 0.31648 0.03854 -3.05033 3.12701 0.01822 -0.02646 -3.13525 -0.01316 3.11256 3.13939 -0.01807 -1.53626 1.65748 1.59367 -1.49578 -3.12232 0.02676 -0.00918 3.13991 -0.00139 3.13301 -3.12692 0.00748 -0.00558 -3.13619 3.12822 -0.00239 0.01085 3.14137 -3.12352 0.00701 0.00001 -0.00001 0.00003 -0.00004 -0.00004 0.00003 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00007 -0.00007 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00004 0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00002 -0.00003 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00016 0.00013 -0.00005 0.00000 -0.00008 0.00003 0.00005 0.00002 0.00007 -0.00009 -0.00005 0.00005 0.00001 -0.00004 -0.00004 0.00008 -0.00002 -0.00001 0.00004 0.00006 0.00008 -0.00015 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00004 0.00004 -0.00002 -0.00002 0.00083 0.00108 -0.00113 -0.00113 -0.00117 -0.00050 -0.00062 0.00029 0.00017 0.00057 0.00067 -0.00023 -0.00013 0.00021 0.00011 0.00023 0.00013 0.00059 0.00032 0.00099 0.00072 -0.00024 -0.00006 -0.00062 -0.00043 -0.00243 -0.00231 -0.00203 -0.00191 -0.00040 -0.00027 -0.00017 -0.00004 0.00001 0.00007 -0.00017 -0.00011 -0.00007 0.00001 -0.00020 -0.00013 0.00015 0.00007 0.00008 0.00000 0.00005 0.00000 0.00005 -0.00005 -0.00014 0.00012 0.00001 -0.00011 -0.00001 0.00000 -0.00004 0.00006 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00011 -0.00001 0.00008 -0.00005 0.00003 -0.00002 0.00007 -0.00003 0.00020 -0.00017 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00004 0.00004 -0.00009 0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00005 0.00007 0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00009 -0.00006 -0.00056 -0.00034 -0.00014 -0.00017 -0.00016 -0.00024 -0.00004 -0.00009 0.00012 0.00047 0.00049 0.00031 0.00032 -0.00056 -0.00057 -0.00015 -0.00016 0.00042 0.00019 0.00037 0.00014 -0.00013 -0.00007 -0.00009 -0.00002 -0.00011 -0.00032 -0.00016 -0.00037 -0.00028 -0.00024 -0.00008 -0.00004 -0.00004 -0.00001 -0.00011 -0.00007 -0.00009 0.00000 -0.00013 -0.00004 0.00015 0.00006 0.00012 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00011 0.00008 0.00001 -0.00009 -0.00002 -0.00002 -0.00007 0.00004 0.00008 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00026 0.00012 0.00003 -0.00006 -0.00005 0.00001 0.00012 -0.00001 0.00027 -0.00026 -0.00007 0.00005 0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00003 0.00000 0.00011 0.00000 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00005 0.00005 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00007 -0.00008 0.00027 0.00074 -0.00127 -0.00131 -0.00133 -0.00074 -0.00066 0.00020 0.00028 0.00104 0.00116 0.00008 0.00020 -0.00035 -0.00047 0.00008 -0.00003 0.00101 0.00051 0.00136 0.00086 -0.00037 -0.00013 -0.00070 -0.00045 -0.00254 -0.00263 -0.00219 -0.00228 -0.00068 -0.00051 -0.00025 -0.00008 -0.00003 0.00007 -0.00028 -0.00018 -0.00016 0.00001 -0.00033 -0.00017 0.00030 0.00013 0.00020 0.00003 2.64413 2.78965 2.37071 2.37006 2.67395 2.72020 1.93570 2.62773 1.92478 1.92461 2.69589 2.68803 2.86988 2.68625 2.66114 2.07230 2.65591 2.06776 2.67706 2.06818 2.06999 2.08459 2.08708 2.07882 2.11964 2.19408 2.02558 2.05711 2.14091 2.04373 2.07686 2.07175 2.17423 2.03715 2.22060 1.97844 2.08375 2.12408 2.06846 2.09054 2.11093 2.05112 2.12111 2.15527 2.17413 1.95254 2.07857 2.09809 2.10650 2.09712 2.08633 2.09968 1.94147 1.95225 1.81983 1.91404 1.92612 1.90821 2.16398 2.16190 1.95602 0.30522 -2.86703 0.91075 -1.23633 2.98672 0.26280 -2.93019 -3.00338 0.08681 0.48943 -2.70485 -2.52555 0.56336 -2.87819 0.31601 0.03862 -3.05036 3.12801 0.01873 -0.02511 -3.13439 -0.01353 3.11244 3.13869 -0.01853 -1.53879 1.65485 1.59148 -1.49806 -3.12300 0.02625 -0.00943 3.13982 -0.00142 3.13308 -3.12720 0.00730 -0.00574 -3.13618 3.12788 -0.00256 0.01115 3.14150 -3.12332 0.00704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000014 0.004886 0.001383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.912091e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 11 11 12 13 13 13 7 13 10 14 10 14 19 14 23 24 7 8 10 9 11 15 12 16 12 17 18 20 21 22 1.3992 1.4762 1.2545 1.2542 1.4151 1.4394 1.0243 1.3906 1.0186 1.0185 1.4266 1.4224 1.5186 1.4215 1.4082 1.0966 1.4055 1.0942 1.4166 1.0944 1.0954 1.1031 1.1045 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 10 14 14 14 23 7 7 8 1 1 6 6 6 11 7 7 12 2 2 4 8 8 12 9 9 11 1 1 1 20 20 21 3 3 4 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 13 14 19 19 23 24 24 8 10 10 6 9 9 11 15 15 12 16 16 4 6 6 12 17 17 11 18 18 20 21 22 21 22 22 4 5 5 121.4616 125.7046 116.0556 117.8671 122.6682 117.0963 118.9882 118.703 124.5585 116.7353 127.2348 113.3536 119.3883 121.7017 118.5162 119.7759 120.9488 117.5192 121.5305 123.4819 124.5688 111.878 119.0933 120.2118 120.6937 120.156 119.539 120.302 111.2411 111.853 104.2675 109.6648 110.3602 109.3332 123.9863 123.8637 112.0761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 7 14 14 19 19 10 10 19 19 23 23 24 24 8 8 10 10 7 7 10 10 7 7 8 8 1 1 6 6 6 6 15 15 7 7 16 16 8 8 17 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 7 7 13 13 13 10 10 10 10 14 14 14 14 14 14 14 14 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 6 9 20 21 22 2 6 2 6 3 5 3 5 3 4 3 4 1 9 1 9 11 15 11 15 2 4 2 4 12 16 12 16 12 17 12 17 11 18 11 18 9 18 9 17.4726 -164.3113 52.2552 -70.7615 171.2024 15.0999 -167.8498 -172.0926 4.9578 27.9823 -155.0427 -144.708 32.267 -164.8879 18.1328 2.2082 -174.7712 179.1643 1.044 -1.5163 -179.6366 -0.7539 178.3368 179.8737 -1.0356 -88.021 94.9667 91.3106 -85.7017 -178.8959 1.5334 -0.5258 179.9034 -0.0797 179.5081 -179.1592 0.4286 -0.3197 -179.6903 179.2337 -0.1369 0.6214 179.9872 -178.9644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,6,7,10,14,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s4s6;s8;s9s11;s1;s3s4s5;s8;s9;s11;s12;s4;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.670805 0.000000 4.494740 3.075279 0.000000 3.725652 2.297597 2.336561 0.000000 5.876500 3.979548 2.297198 2.390910 0.000000 2.491637 2.411637 4.267033 2.419139 4.796613 0.000000 1.363715 3.337131 4.779882 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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 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 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 H 1S|2S|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 1.13226 0.85941 0.94228 0.88438 1.15226 1.04606 1.26179 0.31052 0.22156 0.44189 1.13245 0.85919 0.97495 0.84268 1.28717 1.02745 1.09460 0.37698 0.30572 0.25698 1.13245 0.85923 0.97421 0.83477 1.29549 1.06945 1.04593 0.41906 0.19760 0.36706 1.15922 0.83108 0.82860 0.71320 0.98785 1.08878 1.02740 0.19782 0.37388 0.26543 1.15915 0.83128 0.82961 0.72487 0.98102 0.98144 1.17604 0.22206 0.17650 0.52357 1.17418 0.81394 0.74542 0.37762 0.89105 0.90861 0.86752 -0.08498 -0.02646 0.17977 1.17441 0.81381 0.77443 0.33020 0.94798 0.78669 0.81648 -0.02510 0.04588 0.16658 1.17437 0.81403 0.75407 0.52561 0.93348 0.89340 0.79685 0.12227 0.10340 0.22512 1.17434 0.81404 0.75230 0.53236 0.90030 0.92193 0.81356 0.13430 0.08753 0.22647 1.17449 0.81379 0.79319 0.27972 0.91505 0.76817 0.82533 0.10222 0.13685 0.08419 1.17434 0.81416 0.75086 0.51217 0.90664 0.91879 0.80914 -0.00416 0.16452 0.21224 1.17440 0.81412 0.75701 0.51582 0.93265 0.90188 0.78275 0.13308 0.01085 0.18210 1.17431 0.81420 0.75049 0.70523 0.78769 0.88301 0.98368 0.08809 0.16649 0.19941 1.17449 0.81439 0.79594 0.15036 0.84401 0.87029 0.77739 0.12739 0.05074 0.14429 0.51750 0.23707 0.51289 0.22558 0.51894 0.24619 0.51794 0.24881 0.48697 0.17345 0.51342 0.23188 0.51385 0.22371 0.51492 0.25111 0.49745 0.18577 0.49193 0.16994 1.1302 -4.3581 2.2138 5.0171 -67.2674 -75.0769 -86.5688 -9.5686 4.8527 -0.7513 9.0370 1.2275 -10.2645 -9.5686 4.8527 -0.7513 78.4391 4.4479 -45.8044 4.4916 -49.9830 5.7974 12.5894 -0.2650 -22.3402 -9.5108 -1977.5050 -838.4030 -400.9812 -258.9955 -67.9871 -184.1327 -63.6028 -137.7536 -81.5934 -562.5811 -509.6876 -215.6457 -54.7846 -31.6487 -67.8097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,6,7,10,14,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s4s6;s8;s9s11;s1;s3s4s5;s8;s9;s11;s12;s4;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.740889 0.000000 4.968023 2.998521 0.000000 3.786149 2.352628 2.379758 0.000000 5.876627 4.210811 2.334603 2.347390 0.000000 2.531556 2.458050 4.420943 2.431080 4.748640 0.000000 1.399205 3.406391 5.132658 3.394697 5.661329 1.426642 0.000000 3.783842 3.313588 5.401627 3.209639 5.289093 1.422425 2.451084 0.000000 2.356973 4.685632 6.515819 4.612824 6.819834 2.458930 1.421502 2.807462 0.000000 3.137851 1.254517 3.015045 1.415053 3.665818 1.518633 2.607583 2.504616 3.887206 0.000000 4.239273 4.619280 6.727771 4.483281 6.516156 2.472171 2.848158 1.408225 2.445919 3.823941 0.000000 3.671984 5.177942 7.199844 5.054303 7.189044 2.844650 2.459849 2.435144 1.405455 4.360350 1.416626 0.000000 1.476225 3.162222 4.005925 3.544642 5.421846 3.057094 2.508613 4.465702 3.731381 2.926207 5.252097 4.946132 0.000000 4.783580 2.964018 1.254193 1.439421 1.390584 3.811948 4.675864 4.608278 5.962854 2.540030 5.910944 6.484430 4.170853 0.000000 4.689027 3.300120 5.314043 3.210136 5.006777 2.171460 3.439141 1.096618 3.903944 2.658391 2.172436 3.431156 5.148629 4.464318 0.000000 2.501715 5.503055 7.181776 5.445826 7.601515 3.435318 2.157618 3.901312 1.094209 4.760287 3.447802 2.186562 3.950060 6.720246 4.997677 0.000000 5.333128 5.413976 7.536803 5.262855 7.125967 3.460181 3.942503 2.175305 3.440778 4.679905 1.094435 2.188017 6.328958 6.652710 2.503549 4.360615 0.000000 4.523317 6.255063 8.281049 6.118081 8.200073 3.939992 3.447027 3.432223 2.166382 5.455639 2.184633 1.095393 5.876356 7.547526 4.342793 2.517804 2.527980 0.000000 3.841313 3.222984 3.209279 1.024323 2.542619 2.481530 3.317652 3.054398 4.333357 2.079652 4.144095 4.674269 3.937247 2.121211 3.157057 5.158911 4.886337 5.676092 0.000000 2.139161 2.592218 4.051533 3.720145 5.679981 3.059616 2.787698 4.385929 4.017415 2.772559 5.253704 5.095951 1.103101 4.333080 4.962229 4.352377 6.282976 6.051370 4.303462 0.000000 2.147750 2.956343 3.043069 2.799625 4.419622 3.105583 2.919061 4.510127 4.251515 2.587207 5.468436 5.353569 1.104452 3.204713 5.046309 4.604673 6.513077 6.343455 3.239157 1.804610 0.000000 2.046911 4.170242 4.672434 4.526008 6.206766 4.106692 3.348831 5.499196 4.370496 4.013654 6.174611 5.693240 1.100071 4.990227 6.228647 4.329657 7.263779 6.528275 4.877881 1.808697 1.798453 0.000000 6.151961 4.564504 3.241837 2.549074 1.018558 4.732686 5.730186 5.015246 6.747543 3.867909 6.156434 6.932650 5.920205 2.121378 4.642599 7.588304 6.646879 7.893246 2.436399 6.187510 4.990282 6.775500 0.000000 6.663247 4.935091 2.557172 3.278479 1.018473 5.705628 6.571248 6.292344 7.766105 4.540388 7.531948 8.187519 6.067617 2.064267 5.986356 8.508002 8.139673 9.200654 3.528843 6.325639 5.014077 6.755538 1.755059 0.000000 1.1774722 0.4382526 0.3693506 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5059 LenP2D= 17314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.40D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.954163741725 -682.760939925025 0.193223816700 -683.171229916312 -0.410289991288 -683.239036961685 -0.067807045372 -683.272357335481 -0.033320373797 -683.276990544091 -0.004633208609 -683.277616417635 -0.000625873544 -683.277634866285 -0.000018448651 -683.277648021249 -0.000013154964 -683.277712932066 -0.000064910817 -683.277712729341 0.000000202725 -683.277713200339 -0.000000470998 -683.277713222826 -0.000000022487 -683.277713240058 -0.000000017232 -683.277713241141 -0.000000001083 -683.277713241217 -0.000000000075 -683.277713241230 -0.000000000013 -683.277713241218 0.000000000012 -683.277713241 18 6.808609262671e+02 -3.353473112344e+03 1.111482579752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.44673697e-01 -1.71461328e+00 8.70992569e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002368425 0.011629974 0.006399204 0.024544929 0.034346424 -0.059707078 0.008394678 0.064325623 -0.003968106 0.000503630 -0.005218944 0.000849633 -0.007152740 0.003003730 -0.006488322 -0.002323872 -0.003564708 -0.003464772 -0.021062756 -0.004575311 0.005818987 0.010263916 -0.001777020 -0.002489902 0.004301955 0.003016670 -0.000448085 -0.002999609 -0.031800091 0.058586697 -0.010904934 -0.009392420 -0.001106799 -0.010140008 -0.011689909 -0.001519251 -0.002961879 0.011488176 0.005483628 0.000222533 -0.058656391 0.006851454 0.002055654 -0.001669626 -0.001500094 -0.000579163 0.002666895 0.001079503 -0.000697317 -0.004676113 -0.001814538 -0.002881978 -0.000680185 0.000454656 -0.001429214 0.000203848 -0.000803316 0.003456368 0.001691320 -0.003005959 0.006265244 0.001670955 -0.000653701 0.006838443 0.004070943 -0.000925080 -0.005174466 -0.011298266 -0.002620341 0.003829011 0.006884425 0.004991583 0.064325623 0.016477935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -683.290558164113 -683.291503790947 -0.000945626834 -683.291465286976 0.000038503970 -683.291513039942 -0.000047752965 -683.291513455499 -0.000000415557 -683.291548947678 -0.000035492179 -683.291549017311 -0.000000069633 -683.291549082105 -0.000000064794 -683.291549160462 -0.000000078357 -683.291549175427 -0.000000014965 -683.291549176848 -0.000000001422 -683.291549176862 -0.000000000014 -683.291549176867 -0.000000000005 -683.291549177 13 6.801153010990e+02 -3.324857047641e+03 1.097621865122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794425 -18.756987 -18.752655 -14.055101 -14.041695 -10.053102 -10.027625 -9.979904 -9.941576 -9.930799 -9.922570 -9.917410 -9.911994 -9.911537 -0.986558 -0.968942 -0.961281 -0.872448 -0.836791 -0.786531 -0.704289 -0.693421 -0.639756 -0.619940 -0.565752 -0.552208 -0.536537 -0.527771 -0.499935 -0.476225 -0.450844 -0.439331 -0.423029 -0.408649 -0.392317 -0.391952 -0.378918 -0.377387 -0.366772 -0.353144 -0.343361 -0.330664 -0.324595 -0.288196 -0.273984 -0.255554 -0.254214 -0.244098 -0.231096 -0.214328 -0.198583 -0.069891 -0.051339 -0.038901 -0.010742 0.028064 0.043071 0.070197 0.083727 0.088574 0.096332 0.104578 0.129179 0.132646 0.146626 0.148216 0.164508 0.167314 0.172387 0.187040 0.201254 0.212081 0.223589 0.227659 0.242242 0.253205 0.264196 0.269225 0.276119 0.279348 0.291698 0.300183 0.317668 0.330677 0.338478 0.345117 0.356947 0.365725 0.371992 0.380675 0.395369 0.399384 0.402091 0.413987 0.422285 0.428056 0.433541 0.457965 0.459795 0.493018 0.499790 0.516842 0.517251 0.531275 0.553863 0.566122 0.599068 0.610462 0.621172 0.627809 0.631996 0.697750 0.716919 0.721107 0.743962 0.763954 0.773783 0.795474 0.814590 0.828657 0.842574 0.870028 0.894333 0.905899 0.927250 0.936349 0.945504 0.966274 1.010028 1.047486 1.054958 1.066068 1.074125 1.105360 1.130051 1.134802 1.166529 1.197443 1.216068 1.271629 1.329959 1.410852 1.477745 1.656285 1.721592 1.800446 22.281262 22.361744 22.497590 22.539661 22.557381 22.577320 22.647975 22.665553 22.768706 31.407263 31.463769 41.523504 41.550117 41.564988 29.116510 29.116591 29.117382 22.044575 22.046289 15.960980 15.956272 15.956636 15.957781 15.953314 15.955259 15.956049 15.955875 15.954350 2.361126 2.534402 2.643155 2.237163 2.083817 1.561906 1.645970 1.691845 1.688808 1.738142 1.557711 1.561479 1.670441 1.499687 1.439871 1.511409 1.641028 1.383594 1.333151 1.225610 1.434001 1.442760 2.021383 1.614926 2.236598 1.680536 1.159395 1.500367 1.483819 1.655701 1.941374 2.037319 1.945966 1.671927 1.983031 2.325851 1.864518 2.181235 1.463473 1.619001 2.306080 1.375872 2.027088 1.507582 1.756202 1.567811 1.437799 1.248588 1.162681 1.252850 1.916765 1.550971 1.787934 1.974909 1.402035 1.477772 1.562442 1.332895 0.951517 1.480676 1.538880 1.426893 1.599579 1.563649 1.365384 1.565930 1.503995 1.685196 1.912823 1.866266 1.940095 1.508125 1.849620 1.937421 1.703999 1.707336 1.977913 1.808093 1.670407 1.840709 2.144140 2.335095 2.374474 2.235749 2.825200 2.371328 2.492808 2.440708 2.738355 2.005731 1.926941 2.136703 1.859337 3.316901 2.358999 2.204563 1.926230 2.716436 2.367157 2.674118 2.649514 2.655712 2.590720 2.748607 2.749625 2.850094 2.762698 2.873962 2.939297 3.026662 2.963302 2.899265 2.813045 2.914056 2.913712 2.845646 2.820222 2.883357 2.603438 2.700362 2.690062 2.773133 2.732485 2.777297 2.985017 3.198433 2.870850 3.639600 3.107994 5.059939 5.216292 5.312309 57.407473 57.397653 57.400640 57.400472 57.402381 57.399706 57.394643 57.395414 57.382273 80.073710 80.075930 105.847245 105.842563 105.841858 6.801153010990D+02 PT1837.500S Fri Feb 9 23:53:31 2018 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.252402 -0.158175 -0.195245 -0.473263 -0.605540 0.153329 0.168618 -0.342612 -0.357128 0.107003 -0.258710 -0.204670 -0.552594 0.250710 0.245425 0.261530 0.234870 0.233255 0.339579 0.254703 0.262438 0.233975 0.316778 0.338127 0.00000 -10.05310 -10.02762 -9.97990 -9.94158 -9.93080 -9.92257 -9.91741 -9.91199 -9.91154 -0.98656 -0.96894 -0.96128 -0.87245 -0.83679 -0.78653 -0.70429 -0.69342 -0.63976 -0.61994 -0.56575 -0.55221 -0.53654 -0.52777 -0.49993 -0.47622 -0.45084 -0.43933 -0.42303 -0.40865 -0.39232 -0.39195 -0.37892 -0.37739 -0.36677 -0.35314 -0.34336 -0.33066 -0.32459 -0.28820 -0.27398 -0.25555 -0.25421 -0.24410 -0.23110 -0.21433 -0.19858 -0.06989 -0.05134 -0.03890 -0.01074 0.02806 0.04307 0.07020 0.08373 0.08857 0.09633 0.10458 0.12918 0.13265 0.14663 0.14822 0.16451 0.16731 0.17239 0.18704 0.20125 0.21208 0.22359 0.22766 0.24224 0.25321 0.26420 0.26923 0.27612 0.27935 0.29170 0.30018 0.31767 0.33068 0.33848 0.34512 0.35695 0.36573 0.37199 0.38067 0.39537 0.39938 0.40209 0.41399 0.42229 0.42806 0.43354 0.45796 0.45980 0.49302 0.49979 0.51684 0.51725 0.53127 0.55386 0.56612 0.59907 0.61046 0.62117 0.62781 0.63200 0.69775 0.71692 0.72111 0.74396 0.76395 0.77378 0.79547 0.81459 0.82866 0.84257 0.87003 0.89433 0.90590 0.92725 0.93635 0.94550 0.96627 1.01003 1.04749 1.05496 1.06607 1.07412 1.10536 1.13005 1.13480 1.16653 1.19744 1.21607 1.27163 1.32996 1.41085 1.47774 1.65629 1.72159 1.80045 22.28126 22.36174 22.49759 22.53966 22.55738 22.57732 22.64797 22.66555 22.76871 31.40726 31.46377 41.52350 41.55012 41.56499 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79443 -18.75699 -18.75265 -14.05510 -14.04170 -10.05310 -10.02762 -9.97990 -9.94158 -9.93080 -9.92257 -9.91741 -9.91199 -9.91154 -0.98656 -0.96894 -0.96128 -0.87245 -0.83679 -0.78653 -0.70429 -0.69342 -0.63976 -0.61994 -0.56575 -0.55221 -0.53654 -0.52777 -0.49993 -0.47622 -0.45084 -0.43933 -0.42303 -0.40865 -0.39232 -0.39195 -0.37892 -0.37739 -0.36677 -0.35314 -0.34336 -0.33066 -0.32459 -0.28820 -0.27398 -0.25555 -0.25421 -0.24410 -0.23110 -0.21433 -0.19858 -0.06989 -0.05134 -0.03890 -0.01074 0.02806 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13231 0.85939 0.94341 0.89775 1.16756 1.02287 1.24210 0.34132 0.22605 0.43997 1.13255 0.85910 0.97963 0.86461 1.30231 1.01285 1.05218 0.40497 0.31073 0.26239 1.13254 0.85915 0.97872 0.85010 1.26062 1.04264 1.07127 0.40700 0.24832 0.37273 1.15922 0.83107 0.83174 0.70948 0.97964 1.09443 1.03226 0.15872 0.38241 0.26056 1.15911 0.83134 0.82419 0.72456 1.01291 0.97995 1.15208 0.27404 0.19369 0.47804 1.17426 0.81396 0.74366 0.42604 0.87878 0.89561 0.85546 -0.07195 -0.01300 0.16874 1.17447 0.81386 0.77188 0.36098 0.93636 0.77254 0.81276 -0.02685 0.04811 0.16164 1.17441 0.81405 0.75419 0.53837 0.92274 0.88444 0.79791 0.13075 0.08890 0.22281 1.17436 0.81407 0.75161 0.54299 0.89623 0.91009 0.81677 0.13468 0.07844 0.22824 1.17455 0.81387 0.79032 0.30606 0.89693 0.76564 0.81392 0.09366 0.13442 0.08378 1.17438 0.81419 0.75150 0.52313 0.89501 0.91266 0.80734 0.00449 0.16392 0.20685 1.17443 0.81415 0.75698 0.52717 0.92591 0.88998 0.78495 0.12841 0.02887 0.17616 1.17435 0.81426 0.74909 0.70206 0.80701 0.85624 0.97097 0.10751 0.15238 0.20071 1.17453 0.81447 0.79585 0.13676 0.83186 0.85312 0.79069 0.13504 0.04834 0.13696 0.51507 0.24092 0.51074 0.23338 0.51528 0.25157 0.51542 0.25154 0.48898 0.17742 0.50956 0.23260 0.51303 0.23954 0.51299 0.25249 0.49107 0.19085 0.48649 0.16528 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.272741 -0.181316 -0.223096 -0.439533 -0.629924 0.128441 0.174254 -0.328581 -0.347486 0.126858 -0.253462 -0.206998 -0.534582 0.282365 0.244018 0.255871 0.233150 0.233042 0.333600 0.257846 0.247433 0.234529 0.318079 0.348234 0.00000 7.29271911e-02 -1.86844297e+00 1.41728398e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1854 -4.7491 3.6024 5.9637 -73.5690 -73.0639 -84.7578 -10.8456 10.0833 -0.3623 3.5613 4.0663 -7.6276 -10.8456 10.0833 -0.3623 35.7832 8.3542 -33.4571 2.5589 -59.3084 26.7872 21.9524 -4.3038 -13.6321 -10.3536 -2215.4165 -854.6608 -407.1279 -271.1853 24.6712 -172.2464 -41.0954 -80.5606 -66.0709 -579.7670 -471.6638 -214.2939 -62.7320 0.8747 -74.8660 0 -683.2915492 9.717E-9 2.402E-5 2.6477149,3.0232122,-5.6709271,-8.0634124,7.4966562,-0.2693499 C01 [X(C9H10N2O3)] 0.0729272 -1.868443 1.417284 @ -0.000022548 0.000030539 -0.000015800 -0.000013401 0.000026179 -0.000023483 -0.000011470 -0.000033805 0.000007937 -0.000058078 0.000014533 -0.000035194 -0.000015607 -0.000001285 -0.000028749 -0.000024773 0.000084024 0.000036018 0.000016434 -0.000045479 -0.000002742 0.000003666 -0.000019120 -0.000016451 -0.000000673 0.000004154 0.000008257 0.000065469 -0.000083473 0.000026806 0.000009114 -0.000001659 -0.000006501 -0.000002721 0.000001968 0.000008113 -0.000000137 -0.000016642 0.000007918 0.000066630 0.000033131 0.000024857 0.000001701 -0.000000088 0.000000803 -0.000001925 -0.000004307 0.000002327 0.000002130 -0.000000053 -0.000003153 -0.000000353 0.000001122 0.000003407 0.000005861 -0.000005630 0.000004156 -0.000003350 -0.000000004 -0.000001194 -0.000001851 0.000004448 0.000002574 -0.000000180 -0.000003473 0.000003673 -0.000006744 0.000007710 0.000003686 -0.000007195 0.000007212 -0.000007266 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,6,7,10,14,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s4s6;s8;s9s11;s1;s3s4s5;s8;s9;s11;s12;s4;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000250938 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:13,11,12,8,9,6,7,10,14,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s4s6;s8;s9s11;s1;s3s4s5;s8;s9;s11;s12;s4;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14639.inp" -scrdir="/scratch/" chk=000250938-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000131 0.000040 0.047466 0.018401 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.604851e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 863.8283117653 160 376 160 51 51 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 24 24 24 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 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,6,7,10,14,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s4s6;s8;s9s11;s1;s3s4s5;s8;s9;s11;s12;s4;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.740889 0.000000 4.968023 2.998522 0.000000 3.786149 2.352627 2.379758 0.000000 5.876628 4.210812 2.334603 2.347390 0.000000 2.531555 2.458049 4.420943 2.431080 4.748640 0.000000 1.399205 3.406390 5.132658 3.394696 5.661329 1.426642 0.000000 3.783841 3.313588 5.401627 3.209639 5.289094 1.422424 2.451083 0.000000 2.356972 4.685631 6.515819 4.612824 6.819835 2.458930 1.421502 2.807462 0.000000 3.137851 1.254516 3.015045 1.415053 3.665818 1.518633 2.607583 2.504615 3.887206 0.000000 4.239273 4.619280 6.727772 4.483281 6.516157 2.472171 2.848159 1.408225 2.445919 3.823941 0.000000 3.671984 5.177942 7.199845 5.054304 7.189044 2.844651 2.459850 2.435144 1.405456 4.360350 1.416626 0.000000 1.476226 3.162222 4.005925 3.544642 5.421847 3.057094 2.508613 4.465702 3.731381 2.926208 5.252098 4.946133 0.000000 4.783579 2.964018 1.254193 1.439420 1.390585 3.811948 4.675863 4.608278 5.962853 2.540030 5.910944 6.484430 4.170853 0.000000 4.689026 3.300119 5.314044 3.210136 5.006777 2.171459 3.439140 1.096618 3.903944 2.658390 2.172436 3.431155 5.148628 4.464318 0.000000 2.501715 5.503055 7.181777 5.445827 7.601516 3.435318 2.157619 3.901313 1.094209 4.760288 3.447803 2.186562 3.950061 6.720246 4.997677 0.000000 5.333127 5.413975 7.536803 5.262855 7.125967 3.460180 3.942503 2.175305 3.440779 4.679904 1.094434 2.188017 6.328958 6.652710 2.503548 4.360615 0.000000 4.523317 6.255063 8.281050 6.118082 8.200074 3.939993 3.447028 3.432223 2.166383 5.455640 2.184634 1.095393 5.876356 7.547526 4.342793 2.517804 2.527981 0.000000 3.841313 3.222984 3.209280 1.024323 2.542619 2.481530 3.317652 3.054398 4.333357 2.079653 4.144095 4.674270 3.937248 2.121211 3.157057 5.158911 4.886337 5.676093 0.000000 2.139160 2.592218 4.051534 3.720145 5.679981 3.059616 2.787698 4.385929 4.017414 2.772559 5.253705 5.095951 1.103100 4.333079 4.962229 4.352377 6.282975 6.051370 4.303462 0.000000 2.147750 2.956344 3.043069 2.799625 4.419623 3.105583 2.919061 4.510128 4.251515 2.587208 5.468437 5.353570 1.104453 3.204713 5.046309 4.604674 6.513077 6.343455 3.239158 1.804610 0.000000 2.046910 4.170241 4.672433 4.526007 6.206766 4.106692 3.348831 5.499195 4.370496 4.013654 6.174611 5.693240 1.100070 4.990226 6.228646 4.329657 7.263779 6.528275 4.877881 1.808696 1.798452 0.000000 6.151960 4.564504 3.241838 2.549074 1.018558 4.732686 5.730185 5.015246 6.747543 3.867909 6.156434 6.932650 5.920206 2.121378 4.642599 7.588304 6.646879 7.893246 2.436399 6.187510 4.990282 6.775499 0.000000 6.663247 4.935091 2.557172 3.278478 1.018472 5.705628 6.571247 6.292344 7.766104 4.540388 7.531949 8.187520 6.067616 2.064267 5.986356 8.508002 8.139673 9.200654 3.528843 6.325638 5.014076 6.755537 1.755060 0.000000 C9H10N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:13,11,12,8,9,6,7,10,14,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:24OO1O1NNC3C3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s2s4s6;s8;s9s11;s1;s3s4s5;s8;s9;s11;s12;s4;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1774721 0.4382526 0.3693506 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= 5460 NPrTT= 28290 LenC2= 5059 LenP2D= 17314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.40D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -682.955971559706 -682.594024654023 0.361946905683 -683.074412181003 -0.480387526980 -683.279119154450 -0.204706973447 -683.284434806588 -0.005315652138 -683.290873810493 -0.006439003905 -683.291527173255 -0.000653362762 -683.291604711851 -0.000077538596 -683.291636766288 -0.000032054437 -683.291638411126 -0.000001644838 -683.291591590587 0.000046820538 -683.291591389732 0.000000200856 -683.291591821821 -0.000000432090 -683.291591847368 -0.000000025547 -683.291591860056 -0.000000012687 -683.291591862767 -0.000000002711 -683.291591862806 -0.000000000039 -683.291591862820 -0.000000000014 -683.291591862818 0.000000000002 -683.291591863 19 6.801150775520e+02 -3.324856578010e+03 1.097621596830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047429. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 2.48D+02 8.54D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 8.53D+01 1.62D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 4.44D-01 7.26D-02. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 2.85D-04 2.57D-03. 56 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 9.23D-08 3.58D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 1.21D-11 3.09D-07. 3 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 1.89D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.680 -11.876 126.271 -5.667 0.231 80.346 247.275 -30.622 256.545 -26.412 3.943 161.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1025.800S Fri Feb 9 23:57:52 2018 -18.79443 -18.75699 -18.75266 -14.05511 -14.04170 -10.05311 -10.02763 -9.97991 -9.94158 -9.93080 -9.92257 -9.91741 -9.91200 -9.91154 -0.98656 -0.96894 -0.96128 -0.87245 -0.83680 -0.78653 -0.70429 -0.69342 -0.63976 -0.61994 -0.56575 -0.55221 -0.53654 -0.52777 -0.49994 -0.47623 -0.45085 -0.43934 -0.42303 -0.40865 -0.39232 -0.39195 -0.37892 -0.37738 -0.36677 -0.35315 -0.34336 -0.33067 -0.32460 -0.28820 -0.27399 -0.25556 -0.25422 -0.24410 -0.23110 -0.21433 -0.19858 -0.06990 -0.05134 -0.03890 -0.01075 0.02806 0.04306 0.07020 0.08372 0.08857 0.09633 0.10457 0.12918 0.13265 0.14661 0.14822 0.16451 0.16732 0.17239 0.18704 0.20125 0.21207 0.22352 0.22764 0.24224 0.25320 0.26419 0.26923 0.27607 0.27933 0.29168 0.30015 0.31767 0.33067 0.33845 0.34511 0.35694 0.36571 0.37196 0.38066 0.39535 0.39937 0.40208 0.41400 0.42228 0.42804 0.43351 0.45795 0.45979 0.49301 0.49981 0.51685 0.51724 0.53128 0.55387 0.56610 0.59912 0.61046 0.62118 0.62780 0.63195 0.69776 0.71692 0.72111 0.74396 0.76395 0.77374 0.79548 0.81459 0.82863 0.84257 0.87002 0.89433 0.90590 0.92724 0.93635 0.94549 0.96628 1.01002 1.04748 1.05495 1.06604 1.07411 1.10536 1.13005 1.13479 1.16652 1.19743 1.21606 1.27161 1.32996 1.41084 1.47774 1.65624 1.72158 1.80044 22.28126 22.36174 22.49759 22.53966 22.55738 22.57732 22.64797 22.66555 22.76870 31.40726 31.46376 41.52350 41.55011 41.56499 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 O O O N N C C C C C C C C C H H H H H H H H H H -0.272702 -0.181331 -0.223071 -0.439450 -0.629919 0.128574 0.174111 -0.328626 -0.347490 0.126799 -0.253414 -0.207054 -0.534573 0.282311 0.244006 0.255874 0.233126 0.233069 0.333615 0.257842 0.247462 0.234526 0.318081 0.348234 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 O O O N N C C C C C C C C C -0.272702 -0.181331 -0.223071 -0.105836 0.036396 0.128574 0.174111 -0.084620 -0.091616 0.126799 -0.020287 0.026015 0.205256 0.282311 0.00000 1.04666456e-01 -1.62956527e+00 -1.68483437e+00 1.52679889e+02 -1.18759050e+01 1.26270852e+02 -5.66738591e+00 2.30582974e-01 8.03456953e+01 -41.7384 -3.3684 -0.0006 -0.0004 0.0004 7.7832 10.4309 38.2071 59.3224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.6772 38.2034 59.3178 80.3415 104.7163 165.8092 190.8249 203.0332 245.2486 252.3229 276.9863 339.2447 403.7173 447.0095 462.2354 496.4485 523.8816 543.9080 568.8034 574.0921 610.0292 649.8633 688.0022 728.5551 734.9607 757.6126 768.8961 855.9800 869.7368 904.2656 943.8935 969.2960 980.2252 1037.2048 1058.9372 1074.9418 1101.8774 1115.6972 1158.9004 1168.7340 1208.9528 1225.2845 1268.9251 1301.9158 1371.2662 1407.2017 1418.9402 1445.0858 1464.9779 1471.2795 1481.3595 1572.1292 1603.2137 1609.3948 1631.7598 1688.9079 2991.1473 3094.5628 3126.8986 3129.8804 3139.9421 3161.4002 3174.4549 3514.6234 3529.2872 3682.4325 5.8549 6.5993 3.7791 4.6428 4.4407 4.7987 6.6610 6.4296 2.0068 1.4875 4.7425 4.8240 2.9211 4.5279 1.2911 3.5893 5.5337 5.0288 1.2276 3.4745 1.1634 6.1225 6.5847 4.9402 6.4807 1.6187 3.1194 1.7384 3.7516 4.1805 1.3955 8.4469 1.3128 2.3686 2.0117 2.9379 1.2527 1.8980 1.3134 1.0639 2.4311 3.1370 1.5557 3.4984 9.7995 2.1324 1.8734 1.5258 1.0792 1.7901 1.1108 6.8575 1.2576 6.2443 5.5170 6.5663 1.0310 1.1041 1.0875 1.1035 1.0890 1.0942 1.0999 1.0759 1.0466 1.1044 0.0060 0.0057 0.0078 0.0177 0.0287 0.0777 0.1429 0.1562 0.0711 0.0558 0.2144 0.3271 0.2805 0.5331 0.1625 0.5212 0.8948 0.8765 0.2340 0.6747 0.2551 1.5234 1.8364 1.5450 2.0625 0.5474 1.0866 0.7504 1.6720 2.0141 0.7325 4.6759 0.7432 1.5013 1.3291 2.0001 0.8961 1.3920 1.0393 0.8562 2.0935 2.7748 1.4758 3.4937 10.8566 2.4878 2.2223 1.8773 1.3647 2.2830 1.4362 9.9861 1.9044 9.5292 8.6550 11.0353 5.4346 6.2298 6.2650 6.3692 6.3257 6.4431 6.5302 7.8303 7.6806 8.8235 1.8723 11.0442 7.2482 1.8009 3.1494 2.7452 2.4658 0.5340 1.5856 0.6613 3.6666 2.6330 8.6263 1.7408 83.3172 27.1668 11.7977 21.1615 187.7095 34.1876 71.4817 3.0597 12.8363 13.7341 35.4883 76.3011 22.9775 0.8371 14.6055 12.8781 3.4828 37.1587 0.4031 19.4280 5.6016 39.7866 0.0133 48.7621 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