Gaussian 09 GINC-KIMIK2124 CBGUSER 000087847 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.10789999999997 0 1 AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NNC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s6;s2;s8s10;s9s10;s1s3s4;s2;s7;s7;s8;s9;s11;s12;s14;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32660.inp" -scrdir="/scratch/" chk=000087847.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 14 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 14 14 14 7 13 10 14 13 5 13 24 25 26 7 8 9 15 16 11 17 12 18 11 12 19 20 21 22 23 1.4225 1.3712 1.3611 1.4268 1.2273 1.3788 1.3772 1.0145 1.0192 1.0192 1.4912 1.3948 1.3949 1.0974 1.0974 1.3949 1.0869 1.395 1.0869 1.3948 1.3948 1.0865 1.0846 1.0953 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 5 5 13 4 4 25 7 7 8 1 1 1 6 6 15 6 6 11 6 6 12 2 2 11 8 8 10 9 9 10 1 1 3 2 2 2 21 21 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 13 24 24 25 26 26 8 9 9 6 15 16 15 16 16 11 17 17 12 18 18 11 12 12 10 19 19 10 20 20 3 4 4 21 22 23 22 23 23 116.2088 117.0733 119.4099 118.7257 121.8644 106.8825 106.893 106.007 120.0131 119.9844 120.0025 109.3988 109.7768 109.7721 110.1571 110.151 107.5636 120.0017 120.7038 119.2943 119.992 120.6434 119.3645 119.9609 120.036 120.0031 119.997 119.6725 120.3305 120.0037 116.1647 123.8316 124.121 110.0137 125.8653 111.5519 111.5536 107.1709 112.2647 106.972 106.9742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 14 14 10 10 10 13 13 24 24 5 5 24 24 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 2 2 12 12 2 2 11 11 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 13 13 10 10 14 14 14 5 5 5 5 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 6 15 16 3 4 11 12 21 22 23 25 26 25 26 1 3 1 3 1 15 16 1 15 16 11 17 11 17 12 18 12 18 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 20 179.9955 59.0082 -59.0276 0.0051 179.9849 -179.9991 0.037 63.2101 -63.2312 179.9877 -123.416 123.4218 56.6078 -56.5544 -179.9761 0.0033 -0.0007 179.9787 90.0071 -149.2366 -30.7396 -89.9694 30.7869 149.284 -179.9593 -0.1121 0.0171 179.8643 179.9698 0.1117 -0.0066 -179.8648 -0.02 179.9699 -179.8693 0.1206 -0.0011 -179.9698 179.8589 -0.1098 -179.9516 0.0585 0.0123 -179.9776 179.9621 -0.0717 -0.0017 179.9644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5166 LenP2D= 17292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.37D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00656 0.00994 0.01337 0.01579 0.01635 0.01790 0.01995 0.02073 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02166 0.02206 0.02622 0.06532 0.06631 0.07160 0.09824 0.10704 0.11365 0.13843 0.14814 0.15846 0.15996 0.16000 0.16001 0.16003 0.16064 0.16106 0.16175 0.16562 0.21376 0.21993 0.21998 0.22848 0.23495 0.24170 0.24657 0.24996 0.25195 0.26611 0.30229 0.31824 0.33765 0.33984 0.34094 0.34210 0.34245 0.35080 0.35180 0.35184 0.35600 0.36024 0.41548 0.42212 0.43052 0.43941 0.44466 0.45316 0.46365 0.46455 0.46888 0.47916 0.49960 0.51409 0.52812 0.55331 0.88039 RFO step: Lambda=-9.18032820D-08. 1 2 3 0.00247137 0.00000679 0.00000000 0.00000411 0.00000030 0.00000030 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 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 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 2.84546 2.65423 2.64958 2.76875 2.37806 2.66810 2.62046 1.92684 1.94283 1.94279 2.84377 2.68596 2.67227 2.08683 2.08755 2.65443 2.07188 2.67004 2.07257 2.68157 2.67827 2.06745 2.06692 2.09266 2.09276 2.07812 1.99794 2.05280 2.13912 2.04927 2.09479 1.94807 1.94787 1.94592 2.10753 2.10995 2.06571 1.88073 1.88271 1.87695 1.96276 1.96587 1.89121 2.11354 2.08538 2.08426 2.12036 2.08357 2.07925 2.01077 2.17539 2.09703 2.08973 2.12376 2.06969 2.07999 2.08814 2.11505 2.18905 1.90266 2.19147 1.94288 1.94303 1.83449 1.91293 1.91452 1.91455 -3.13639 1.02362 -1.01280 -0.00503 3.13697 -3.13982 0.00537 1.06638 -1.07366 3.13789 -1.09683 1.09369 2.04490 -2.04777 3.14107 -0.00011 -0.00066 3.14134 1.45734 -2.75319 -0.61004 -1.68343 0.38922 2.53237 -3.13671 0.00108 0.00409 -3.14132 3.13873 -0.00083 -0.00206 3.14157 -0.00276 -3.14107 -3.14054 0.00433 -0.00126 3.13838 3.13831 -0.00524 -3.13884 -0.00042 -0.00067 3.13775 3.14047 0.00086 0.00265 -3.13696 0.00004 0.00006 0.00000 0.00001 -0.00005 0.00009 0.00004 0.00002 0.00006 0.00006 0.00004 0.00002 0.00003 0.00002 0.00001 0.00003 0.00001 0.00004 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 -0.00013 0.00000 -0.00003 0.00000 0.00005 0.00008 0.00005 0.00024 0.00024 0.00015 0.00000 0.00005 0.00005 0.00003 0.00006 0.00000 0.00007 -0.00001 -0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00006 0.00024 0.00004 0.00013 -0.00004 -0.00008 0.00004 0.00006 -0.00037 -0.00004 0.00001 0.00002 0.00012 0.00016 0.00023 -0.00020 -0.00014 -0.00014 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00015 0.00013 0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00019 -0.00010 -0.00009 0.00162 0.00170 0.00166 0.00002 0.00021 -0.00004 -0.00005 0.00016 -0.00007 0.00005 0.00026 -0.00015 0.00031 -0.00010 -0.00013 0.00006 -0.00018 0.00001 0.00051 0.00066 0.00023 0.00054 0.00070 0.00026 0.00000 0.00006 -0.00003 0.00002 -0.00001 -0.00006 0.00003 -0.00002 0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00007 0.00001 0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00007 -0.00006 0.00006 0.00001 0.00001 0.00004 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00000 0.00000 0.00009 -0.00009 -0.00001 -0.00003 0.00006 0.00001 0.00002 -0.00004 -0.00003 -0.00009 0.00001 -0.00001 0.00008 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00007 -0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00007 -0.00017 0.00010 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00267 0.00275 0.00275 -0.00005 -0.00010 -0.00007 -0.00006 0.00002 0.00002 0.00002 -0.00011 -0.00007 0.00004 0.00008 0.00002 -0.00003 -0.00013 -0.00018 0.00051 0.00038 0.00046 0.00047 0.00034 0.00042 -0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00041 -0.00006 0.00002 0.00000 -0.00003 0.00005 0.00012 0.00005 0.00017 0.00017 0.00021 0.00001 0.00006 0.00009 0.00003 0.00009 0.00001 0.00010 0.00000 -0.00002 0.00005 0.00002 0.00004 -0.00001 -0.00001 0.00008 0.00018 0.00004 0.00013 0.00004 -0.00017 0.00003 0.00003 -0.00031 -0.00002 0.00004 -0.00001 0.00009 0.00007 0.00024 -0.00020 -0.00006 -0.00011 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00008 0.00005 0.00003 -0.00018 0.00015 0.00011 -0.00017 0.00006 -0.00001 0.00000 -0.00002 0.00019 -0.00009 -0.00009 0.00429 0.00444 0.00441 -0.00003 0.00011 -0.00011 -0.00011 0.00019 -0.00005 0.00007 0.00015 -0.00022 0.00035 -0.00002 -0.00011 0.00003 -0.00031 -0.00017 0.00101 0.00103 0.00069 0.00101 0.00103 0.00069 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 2.84505 2.65417 2.64960 2.76876 2.37802 2.66815 2.62057 1.92689 1.94300 1.94297 2.84398 2.68597 2.67234 2.08691 2.08758 2.65452 2.07189 2.67014 2.07258 2.68156 2.67832 2.06747 2.06695 2.09265 2.09274 2.07820 1.99812 2.05284 2.13925 2.04932 2.09462 1.94810 1.94790 1.94561 2.10750 2.10999 2.06570 1.88082 1.88277 1.87719 1.96256 1.96581 1.89110 2.11355 2.08539 2.08424 2.12034 2.08359 2.07925 2.01076 2.17543 2.09700 2.08976 2.12368 2.06974 2.08002 2.08796 2.11520 2.18917 1.90249 2.19153 1.94287 1.94302 1.83447 1.91312 1.91443 1.91446 -3.13210 1.02806 -1.00839 -0.00506 3.13708 -3.13993 0.00527 1.06656 -1.07370 3.13796 -1.09668 1.09347 2.04524 -2.04779 3.14097 -0.00008 -0.00097 3.14117 1.45835 -2.75216 -0.60935 -1.68242 0.39025 2.53306 -3.13673 0.00109 0.00407 -3.14130 3.13874 -0.00083 -0.00205 3.14156 -0.00273 -3.14107 -3.14055 0.00430 -0.00126 3.13839 3.13832 -0.00521 -3.13885 -0.00041 -0.00069 3.13775 3.14047 0.00085 0.00265 -3.13697 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.009633 0.002472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.280289e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 14 14 14 7 13 10 14 13 5 13 24 25 26 7 8 9 15 16 11 17 12 18 11 12 19 20 21 22 23 1.5058 1.4046 1.4021 1.4652 1.2584 1.4119 1.3867 1.0196 1.0281 1.0281 1.5049 1.4213 1.4141 1.1043 1.1047 1.4047 1.0964 1.4129 1.0968 1.419 1.4173 1.094 1.0938 1.1074 1.1074 1.0997 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 10 5 5 13 4 4 25 7 7 8 1 1 1 6 6 15 6 6 11 6 6 12 2 2 11 8 8 10 9 9 10 1 1 3 2 2 2 21 21 22 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 14 13 24 24 25 26 26 8 9 9 6 15 16 15 16 16 11 17 17 12 18 18 11 12 12 10 19 19 10 20 20 3 4 4 21 22 23 22 23 23 114.4737 117.6166 122.5624 117.4148 120.0229 111.6159 111.6048 111.493 120.7523 120.8912 118.3564 107.7578 107.8712 107.5412 112.458 112.6359 108.3582 121.0972 119.4834 119.4191 121.4877 119.3799 119.1323 115.2084 124.6406 120.1507 119.7329 121.6823 118.5845 119.1747 119.6415 121.1837 125.4234 109.0146 125.562 111.319 111.3272 105.1083 109.6028 109.6937 109.6955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 7 7 14 14 10 10 10 13 13 24 24 5 5 24 24 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 17 17 6 6 18 18 2 2 12 12 2 2 11 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 7 7 7 13 13 10 10 14 14 14 5 5 5 5 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 6 15 16 3 4 11 12 21 22 23 25 26 25 26 1 3 1 3 1 15 16 1 15 16 11 17 11 17 12 18 12 18 10 19 10 19 10 20 10 20 8 19 8 19 9 20 9 -179.7018 58.6492 -58.0291 -0.2879 179.7352 -179.8984 0.3078 61.0988 -61.5161 179.7881 -62.8438 62.6636 117.164 -117.3287 179.9703 -0.0065 -0.0376 179.9856 83.4995 -157.7463 -34.9528 -96.4535 22.3007 145.0942 -179.72 0.0617 0.2342 -179.9841 179.8361 -0.0474 -0.118 179.9984 -0.1579 -179.9702 -179.9397 0.248 -0.0722 179.816 179.8117 -0.3002 -179.8423 -0.0242 -0.0386 179.7796 179.9359 0.0495 0.1517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10789999999997 AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NNC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s6;s2;s8s10;s9s10;s1s3s4;s2;s7;s7;s8;s9;s11;s12;s14;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259679 0.000000 2.296617 8.300030 0.000000 2.251527 8.293397 2.320244 0.000000 3.544796 9.669496 2.780977 1.378766 0.000000 2.378276 4.150797 4.169358 4.619776 5.922060 0.000000 1.422520 5.641956 2.700454 3.565263 4.742472 1.491158 0.000000 3.215913 3.658260 5.009114 5.326050 6.628852 1.394813 2.499954 0.000000 3.215290 3.658891 5.008554 5.325392 6.628340 1.394921 2.499685 2.416011 0.000000 4.938757 1.361069 6.942871 7.030305 8.398794 2.789728 4.280886 2.415976 2.416034 0.000000 4.439553 2.386282 6.364097 6.512125 7.853387 2.416006 3.781727 1.394926 2.789825 1.394846 0.000000 4.439163 2.387121 6.363688 6.511692 7.853060 2.416020 3.781537 2.789697 1.394972 1.394772 2.415918 0.000000 1.371184 7.625575 1.227318 1.377189 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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 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|25 H 1S|2S|26 H 1S|2S 1.13226 0.85943 0.94403 0.85848 1.01373 1.24234 1.21677 0.18005 0.42089 0.39920 1.13221 0.85947 0.93946 0.87930 1.04866 1.16909 1.25649 0.21229 0.31906 0.42004 1.13247 0.85923 0.97457 0.83260 1.25541 1.07571 1.07286 0.39891 0.34195 0.29763 1.15903 0.83134 0.82186 0.66700 0.89729 1.15489 1.08444 0.07890 0.40175 0.32553 1.15949 0.83084 0.86361 0.79532 0.84413 1.05692 1.12655 0.14126 0.26954 0.36608 1.17428 0.81394 0.75398 0.36128 0.89970 0.87956 0.85162 -0.14560 -0.08784 0.01072 1.17428 0.81413 0.74317 0.66732 0.85341 0.91601 0.87579 0.07234 0.18243 0.14408 1.17437 0.81402 0.75497 0.53194 0.91683 0.88017 0.83048 0.09986 0.19709 0.17849 1.17437 0.81396 0.75272 0.55268 0.91769 0.87013 0.83947 0.11644 0.16925 0.22034 1.17439 0.81400 0.77976 0.25920 0.78111 0.91716 0.87122 -0.01412 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AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NNC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s6;s2;s8s10;s9s10;s1s3s4;s2;s7;s7;s8;s9;s11;s12;s14;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.362931 0.000000 2.367559 8.467953 0.000000 2.272623 8.420380 2.352925 0.000000 3.622373 9.832091 2.883263 1.411896 0.000000 2.431892 4.241357 4.255640 4.698450 6.052897 0.000000 1.505754 5.745759 2.779250 3.652596 4.890525 1.504858 0.000000 3.223763 3.681194 5.102853 5.344298 6.700549 1.421349 2.544056 0.000000 3.340198 3.758517 5.139287 5.496905 6.844768 1.414107 2.539567 2.434993 0.000000 5.013554 1.402097 7.076429 7.133017 8.541867 2.842595 4.347449 2.442100 2.440771 0.000000 4.463884 2.382082 6.470982 6.543900 7.929221 2.460828 3.838644 1.404663 2.818794 1.419027 0.000000 4.559095 2.496730 6.509299 6.679482 8.061727 2.466425 3.845155 2.827550 1.412924 1.417277 2.458175 0.000000 1.404556 7.760689 1.258414 1.386686 2.454354 3.719872 2.447935 4.503553 4.600714 6.402066 5.807916 5.893739 0.000000 7.244654 1.465161 9.329459 9.273637 10.677098 5.148717 6.625885 4.893544 4.301681 2.452982 3.725599 2.889927 8.630319 0.000000 2.123048 6.270318 2.707938 3.958351 5.061520 2.180304 1.104301 3.447028 2.694334 4.878330 4.620668 4.094160 2.688631 6.966971 0.000000 2.119026 6.239329 2.698764 3.947337 5.049164 2.182782 1.104681 2.747475 3.405298 4.880984 4.122947 4.600203 2.678974 7.249727 1.791154 0.000000 3.268718 4.546643 4.903468 5.163955 6.437656 2.180884 2.751383 1.096389 3.430079 3.433718 2.165197 3.923935 4.359790 5.854630 3.783888 2.567445 0.000000 3.471942 4.657606 4.972095 5.442906 6.703546 2.173557 2.745384 3.430904 1.096759 3.431889 3.915548 2.169803 4.538142 4.957131 2.467616 3.716600 4.339148 0.000000 5.270697 2.558241 7.240477 7.228944 8.584831 3.460741 4.729560 2.187294 3.912591 2.167062 1.094045 3.438764 6.567060 4.020524 5.588299 4.853225 2.517922 5.009306 0.000000 5.385657 2.789120 7.267231 7.415489 8.768867 3.449637 4.711709 3.921210 2.172858 2.193240 3.456572 1.093766 6.669825 2.588039 4.776713 5.533877 5.017599 2.487818 4.348919 0.000000 7.058779 2.133720 9.205644 8.952072 10.333985 5.200118 6.619216 5.124035 4.226826 2.776275 4.094828 2.876035 8.425286 1.107388 6.916152 7.373088 6.124897 4.749590 4.518594 2.384205 0.000000 7.420165 2.133861 9.340724 9.532169 10.922196 5.203821 6.624212 5.126925 4.229704 2.779372 4.097895 2.877921 8.765368 1.107440 6.819431 7.233610 6.128111 4.752833 4.520424 2.381902 1.809866 0.000000 8.216711 2.048400 10.335782 10.219661 11.626522 6.126743 7.621594 5.713719 5.367068 3.328200 4.430125 3.961912 9.613605 1.099695 8.014664 8.191106 6.594978 6.053208 4.483570 3.681924 1.804551 1.804615 0.000000 2.396174 8.003809 3.247321 1.019639 2.087775 4.653996 3.898044 5.182830 5.375046 6.794567 6.244645 6.415441 2.092237 8.840555 4.339439 4.329435 5.063800 5.409917 6.886893 7.133144 8.453672 9.200158 9.744570 0.000000 4.014211 10.267047 2.934528 2.029756 1.028100 6.390791 5.156336 7.209755 7.047854 8.948321 8.450121 8.320373 2.774159 11.017433 5.105810 5.383895 7.045355 6.748163 9.189480 8.944119 10.640829 11.184545 12.008575 2.762389 0.000000 4.013765 10.242502 2.932195 2.029613 1.028082 6.386929 5.153269 6.913729 7.328766 8.943505 8.196394 8.561633 2.772866 11.182343 5.392222 5.089699 6.499968 7.266184 8.778490 9.342943 10.922190 11.421133 12.113953 2.763060 1.699549 0.000000 2.2613369 0.2201106 0.2196346 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= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5124 LenP2D= 17103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 156 157 158 158 158 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.146161776120 -684.075079572960 0.071082203160 -684.333494042656 -0.258414469696 -684.343318267418 -0.009824224761 -684.400366034460 -0.057047767043 -684.414920492090 -0.014554457629 -684.416222443653 -0.001301951563 -684.416305169169 -0.000082725517 -684.416312033790 -0.000006864621 -684.416349292948 -0.000037259158 -684.416348703854 0.000000589094 -684.416349563521 -0.000000859667 -684.416349560876 0.000000002645 -684.416349577186 -0.000000016310 -684.416349578217 -0.000000001030 -684.416349578227 -0.000000000010 -684.416349578252 -0.000000000025 -684.416349578 17 6.823126866090e+02 -3.295869827331e+03 1.081633819361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.44064925e-01 -1.52461956e+00 -9.85011199e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004276692 -0.023930344 -0.031353056 0.021823215 0.017220789 -0.021433993 -0.015038698 0.020952856 0.028470475 0.027101799 0.000252305 -0.001712890 -0.022271038 -0.010312618 -0.011575414 -0.016825529 -0.001017276 0.004760290 0.014626663 0.017960379 0.021882410 0.006437364 0.003852614 -0.005391750 0.001716484 -0.001676758 0.000848736 -0.006062382 -0.008647644 0.008788185 0.002179839 0.013943741 -0.012087765 -0.011892085 -0.013598924 0.014687962 -0.006916334 -0.008721156 -0.010927363 0.018817298 -0.007363179 -0.000992567 -0.003647978 -0.000938731 0.005739321 -0.003982790 0.005552770 0.000850916 -0.003823500 0.004217194 -0.001784355 -0.003955946 -0.002951971 0.003962099 0.005232590 0.001917484 -0.003197625 0.006703992 -0.002544214 -0.000198056 -0.004960111 -0.007380084 0.002460879 -0.002823774 -0.002711715 0.008386651 0.003752898 0.003439343 -0.004085429 0.014455029 -0.000384216 -0.001670930 -0.011759127 -0.010452463 0.011931351 -0.013164573 0.013321817 -0.006358084 0.031353056 0.011529124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -684.445430209080 -684.445471671176 -0.000041462097 -684.445469742840 0.000001928336 -684.445472226622 -0.000002483781 -684.445472249513 -0.000000022892 -684.445472280226 -0.000000030713 -684.445472281383 -0.000000001157 -684.445472281421 -0.000000000038 -684.445472281406 0.000000000015 -684.445472281 9 6.812617374440e+02 -3.262669452033e+03 1.065650381831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797759 -18.794565 -18.743899 -14.050040 -14.022265 -10.039267 -9.970588 -9.955492 -9.954482 -9.914458 -9.914153 -9.912081 -9.911992 -9.907357 -1.002518 -0.973384 -0.924078 -0.899580 -0.783582 -0.741394 -0.704480 -0.684853 -0.655050 -0.611261 -0.559428 -0.553056 -0.525361 -0.493683 -0.483940 -0.467777 -0.460538 -0.444595 -0.426208 -0.417352 -0.406038 -0.402686 -0.383414 -0.381315 -0.375038 -0.349350 -0.341332 -0.337344 -0.314948 -0.305030 -0.283808 -0.280446 -0.246162 -0.232474 -0.227270 -0.225568 -0.216004 -0.197545 -0.043563 -0.040669 -0.005100 0.039111 0.046714 0.062625 0.084389 0.085888 0.091493 0.102314 0.112871 0.137123 0.139560 0.144163 0.147514 0.154456 0.161848 0.163965 0.167231 0.179771 0.187007 0.195726 0.209571 0.225858 0.226726 0.264699 0.267579 0.273343 0.286311 0.292775 0.301098 0.302245 0.313728 0.321950 0.335090 0.337503 0.355775 0.369875 0.377073 0.382016 0.386520 0.389745 0.404621 0.412585 0.417134 0.428589 0.433856 0.445632 0.461181 0.471682 0.487577 0.491667 0.503706 0.525832 0.535661 0.583384 0.586731 0.604392 0.617485 0.628044 0.642963 0.660153 0.673159 0.725616 0.728305 0.757300 0.775447 0.785689 0.801387 0.845979 0.855860 0.860952 0.870563 0.893486 0.914911 0.929802 0.933809 0.944269 0.959673 0.986574 1.013360 1.038210 1.039729 1.047677 1.082134 1.098710 1.106195 1.142030 1.180872 1.264569 1.316048 1.329400 1.367621 1.371363 1.478838 1.647985 1.725514 1.776472 22.292604 22.352397 22.506896 22.515509 22.568091 22.586685 22.653205 22.698070 22.779371 31.398959 31.453942 41.515130 41.532029 41.552524 29.116485 29.116369 29.117976 22.047423 22.050789 15.959378 15.957260 15.958329 15.958263 15.954592 15.955077 15.954442 15.955303 15.954506 2.388620 2.540642 2.619780 2.268120 1.544698 1.933597 1.752611 1.606741 1.659786 1.785660 1.444371 1.780102 1.556869 1.626570 1.426346 1.312562 1.765503 1.276420 1.582231 1.163369 1.365554 1.306842 1.733926 1.857596 1.412860 1.395685 1.199887 1.690589 1.542999 2.071295 2.024296 1.570144 2.236628 1.247306 2.387537 1.965624 1.767564 1.763746 1.417012 1.722753 2.391744 1.891176 2.050248 1.571061 1.261682 1.523225 1.324236 1.434065 1.745553 1.767461 1.624728 1.374255 1.456812 1.640097 1.484908 1.187582 1.291111 2.246644 1.675650 2.035089 0.967517 1.292495 1.111757 1.220906 1.927766 1.635779 1.768611 1.506302 1.766821 1.767880 1.307742 1.409890 1.397121 1.963402 1.644703 1.991449 1.880846 1.919302 1.714025 2.147295 1.918738 1.729486 1.708031 1.961456 2.010929 2.123529 2.228117 2.336694 2.097795 2.068833 2.140318 2.631732 1.910270 2.254945 2.154333 2.500723 2.798734 2.307036 2.530761 1.959403 2.148215 2.447414 2.525544 2.530306 2.713162 2.516827 2.591489 2.858722 2.823477 2.740668 2.836174 2.932824 2.782266 2.739164 3.140406 2.964934 2.943975 3.029627 2.884620 2.883030 2.586270 2.808202 2.811751 3.069019 2.643310 2.958590 2.569991 2.831032 3.035401 2.855149 3.187955 3.398914 3.082215 5.080264 5.213721 5.381271 57.407232 57.397565 57.392406 57.408101 57.407796 57.399405 57.387152 57.396965 57.382372 80.091951 80.054578 105.848146 105.845593 105.841714 6.812617374440D+02 PT1739.500S 2017-06-16T11:29:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.267164 -0.236067 -0.241349 -0.422026 -0.453718 0.488350 -0.442963 -0.378234 -0.427047 0.347112 -0.359850 -0.376106 0.330788 -0.565449 0.225095 0.225168 0.243618 0.239033 0.252285 0.250261 0.223485 0.224159 0.250807 0.312469 0.278501 0.278843 0.00000 -10.03927 -9.97059 -9.95549 -9.95448 -9.91446 -9.91415 -9.91208 -9.91199 -9.90736 -1.00252 -0.97338 -0.92408 -0.89958 -0.78358 -0.74139 -0.70448 -0.68485 -0.65505 -0.61126 -0.55943 -0.55306 -0.52536 -0.49368 -0.48394 -0.46778 -0.46054 -0.44460 -0.42621 -0.41735 -0.40604 -0.40269 -0.38341 -0.38131 -0.37504 -0.34935 -0.34133 -0.33734 -0.31495 -0.30503 -0.28381 -0.28045 -0.24616 -0.23247 -0.22727 -0.22557 -0.21600 -0.19755 -0.04356 -0.04067 -0.00510 0.03911 0.04671 0.06263 0.08439 0.08589 0.09149 0.10231 0.11287 0.13712 0.13956 0.14416 0.14751 0.15446 0.16185 0.16396 0.16723 0.17977 0.18701 0.19573 0.20957 0.22586 0.22673 0.26470 0.26758 0.27334 0.28631 0.29277 0.30110 0.30224 0.31373 0.32195 0.33509 0.33750 0.35577 0.36987 0.37707 0.38202 0.38652 0.38974 0.40462 0.41258 0.41713 0.42859 0.43386 0.44563 0.46118 0.47168 0.48758 0.49167 0.50371 0.52583 0.53566 0.58338 0.58673 0.60439 0.61748 0.62804 0.64296 0.66015 0.67316 0.72562 0.72830 0.75730 0.77545 0.78569 0.80139 0.84598 0.85586 0.86095 0.87056 0.89349 0.91491 0.92980 0.93381 0.94427 0.95967 0.98657 1.01336 1.03821 1.03973 1.04768 1.08213 1.09871 1.10620 1.14203 1.18087 1.26457 1.31605 1.32940 1.36762 1.37136 1.47884 1.64799 1.72551 1.77647 22.29260 22.35240 22.50690 22.51551 22.56809 22.58669 22.65321 22.69807 22.77937 31.39896 31.45394 41.51513 41.53203 41.55252 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79776 -18.79457 -18.74390 -14.05004 -14.02227 -10.03927 -9.97059 -9.95549 -9.95448 -9.91446 -9.91415 -9.91208 -9.91199 -9.90736 -1.00252 -0.97338 -0.92408 -0.89958 -0.78358 -0.74139 -0.70448 -0.68485 -0.65505 -0.61126 -0.55943 -0.55306 -0.52536 -0.49368 -0.48394 -0.46778 -0.46054 -0.44460 -0.42621 -0.41735 -0.40604 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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 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|25 H 1S|2S|26 H 1S|2S 1.13242 0.85928 0.95224 0.89137 0.99243 1.23434 1.18238 0.20947 0.43840 0.40355 1.13233 0.85936 0.94576 0.90093 1.00764 1.18236 1.23869 0.21040 0.36149 0.42620 1.13252 0.85920 0.97378 0.84852 1.22964 1.07795 1.07484 0.40961 0.36930 0.31425 1.15910 0.83132 0.82151 0.68706 0.88636 1.15542 1.06389 0.11039 0.38662 0.27329 1.15937 0.83113 0.84595 0.75824 0.80382 1.07027 1.16971 0.12708 0.31184 0.43747 1.17433 0.81402 0.75218 0.39087 0.88782 0.86415 0.85302 -0.14950 -0.05254 -0.00825 1.17441 0.81410 0.74391 0.70181 0.84587 0.90890 0.83708 0.07159 0.19308 0.14074 1.17441 0.81405 0.75496 0.54676 0.91276 0.86023 0.83179 0.09226 0.19793 0.16178 1.17441 0.81401 0.75305 0.56581 0.90778 0.85149 0.84426 0.09797 0.17178 0.21694 1.17449 0.81403 0.77822 0.31879 0.76387 0.89355 0.86532 -0.02701 0.02044 0.07137 1.17435 0.81411 0.75007 0.54038 0.91223 0.85861 0.85701 0.06752 0.16883 0.20890 1.17431 0.81414 0.74638 0.52191 0.91458 0.87259 0.85156 0.07471 0.19968 0.18138 1.17455 0.81439 0.80569 0.12860 0.81176 0.80955 0.84233 0.10313 0.12580 0.08865 1.17435 0.81432 0.74838 0.68748 0.87465 0.83604 0.92444 0.17495 0.12707 0.17661 0.51293 0.25677 0.51211 0.25652 0.51537 0.24788 0.51569 0.25323 0.51139 0.23705 0.51560 0.24317 0.51158 0.26589 0.51163 0.26658 0.51291 0.24047 0.48826 0.17088 0.49784 0.19853 0.49781 0.19832 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.295890 -0.265164 -0.289631 -0.374950 -0.514880 0.473904 -0.431486 -0.346928 -0.397497 0.326930 -0.352005 -0.351238 0.295544 -0.538281 0.230291 0.231366 0.236745 0.231081 0.251562 0.241231 0.222528 0.221788 0.246627 0.340858 0.303630 0.303866 0.00000 8.82558370e-01 -6.51140598e-01 1.10043304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2432 -1.6550 0.2797 2.8017 -71.4121 -78.1431 -83.3183 -5.8731 7.0956 -6.3484 6.2124 -0.5186 -5.6938 -5.8731 7.0956 -6.3484 44.8668 20.4464 13.2073 9.1095 -42.7551 10.0987 10.4303 6.2430 2.2437 10.2530 -4619.3137 -383.5988 -386.5731 -213.7311 -19.2791 -17.6358 -9.3940 -102.2010 -8.8071 -947.0479 -1074.5792 -120.5960 -116.7663 -47.7825 -14.5957 0 -684.4454723 8.429E-9 2.97E-5 4.6187436,-0.3855311,-4.2332124,-4.3665242,5.2754089,-4.7198608 C01 [X(C9H12N2O3)] 0.8825584 -0.6511406 0.1100433 @ 0.000036598 -0.000098622 -0.000022122 -0.000007786 0.000018320 -0.000015125 0.000025924 -0.000021372 -0.000036771 0.000070332 -0.000013917 -0.000017176 -0.000038114 -0.000034927 -0.000047719 0.000004584 0.000008523 -0.000011084 -0.000015531 0.000058463 0.000000925 -0.000016429 0.000012422 0.000000742 -0.000018605 -0.000020204 0.000017561 0.000016469 -0.000000356 -0.000004226 0.000028605 -0.000008862 0.000002351 0.000031303 0.000005862 -0.000015754 -0.000082094 0.000103095 0.000083068 -0.000020533 -0.000025840 0.000033700 0.000010083 -0.000020993 0.000013730 -0.000015242 0.000002257 0.000012265 -0.000001264 0.000005751 -0.000002066 0.000000474 -0.000005042 0.000002502 -0.000003066 0.000010805 -0.000005736 -0.000004590 -0.000016947 0.000015217 0.000001886 0.000003402 -0.000012277 0.000004820 0.000009783 -0.000002126 0.000019771 0.000004528 -0.000009315 0.000021700 -0.000001843 -0.000016750 -0.000023624 -0.000023721 0.000042153 -0.000025667 0.000049435 -0.000005968 184.10789999999997 AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NNC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s6;s2;s8s10;s9s10;s1s3s4;s2;s7;s7;s8;s9;s11;s12;s14;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000087847 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.10789999999997 0 1 AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NNC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s6;s2;s8s10;s9s10;s1s3s4;s2;s7;s7;s8;s9;s11;s12;s14;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7873.inp" -scrdir="/scratch/" chk=000087847-Freq.chk nprocshared=8 mem=31GB #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 000087847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 14 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000045 0.108942 0.033967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.562949e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.3118595320 164 384 164 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10789999999997 AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NNC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s6;s2;s8s10;s9s10;s1s3s4;s2;s7;s7;s8;s9;s11;s12;s14;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.362931 0.000000 2.367560 8.467953 0.000000 2.272623 8.420380 2.352926 0.000000 3.622373 9.832090 2.883263 1.411896 0.000000 2.431892 4.241357 4.255640 4.698450 6.052897 0.000000 1.505753 5.745759 2.779250 3.652596 4.890525 1.504859 0.000000 3.223762 3.681194 5.102853 5.344297 6.700549 1.421349 2.544055 0.000000 3.340198 3.758517 5.139286 5.496904 6.844768 1.414107 2.539567 2.434994 0.000000 5.013554 1.402097 7.076429 7.133017 8.541867 2.842595 4.347449 2.442101 2.440772 0.000000 4.463883 2.382082 6.470982 6.543899 7.929220 2.460827 3.838643 1.404663 2.818794 1.419027 0.000000 4.559094 2.496730 6.509299 6.679481 8.061726 2.466424 3.845154 2.827550 1.412924 1.417277 2.458174 0.000000 1.404557 7.760689 1.258414 1.386686 2.454353 3.719873 2.447935 4.503553 4.600714 6.402067 5.807916 5.893740 0.000000 7.244653 1.465161 9.329459 9.273636 10.677098 5.148717 6.625884 4.893545 4.301681 2.452982 3.725599 2.889927 8.630320 0.000000 2.123048 6.270318 2.707938 3.958351 5.061519 2.180304 1.104301 3.447027 2.694333 4.878329 4.620667 4.094160 2.688632 6.966970 0.000000 2.119027 6.239329 2.698765 3.947337 5.049164 2.182783 1.104682 2.747474 3.405298 4.880984 4.122947 4.600203 2.678975 7.249727 1.791154 0.000000 3.268717 4.546643 4.903468 5.163955 6.437656 2.180884 2.751383 1.096389 3.430079 3.433718 2.165197 3.923934 4.359790 5.854630 3.783887 2.567445 0.000000 3.471942 4.657606 4.972095 5.442905 6.703546 2.173557 2.745384 3.430904 1.096759 3.431890 3.915547 2.169804 4.538142 4.957131 2.467615 3.716599 4.339148 0.000000 5.270697 2.558242 7.240477 7.228944 8.584831 3.460742 4.729561 2.187295 3.912592 2.167062 1.094046 3.438764 6.567061 4.020524 5.588299 4.853225 2.517922 5.009306 0.000000 5.385657 2.789120 7.267231 7.415489 8.768867 3.449637 4.711709 3.921211 2.172858 2.193241 3.456572 1.093767 6.669826 2.588039 4.776713 5.533877 5.017599 2.487819 4.348920 0.000000 7.058779 2.133720 9.205644 8.952072 10.333985 5.200118 6.619216 5.124036 4.226826 2.776276 4.094828 2.876035 8.425286 1.107387 6.916151 7.373088 6.124897 4.749590 4.518595 2.384205 0.000000 7.420165 2.133861 9.340725 9.532169 10.922196 5.203820 6.624212 5.126926 4.229705 2.779372 4.097895 2.877921 8.765368 1.107440 6.819431 7.233610 6.128111 4.752833 4.520424 2.381902 1.809865 0.000000 8.216710 2.048400 10.335782 10.219660 11.626522 6.126742 7.621594 5.713719 5.367068 3.328199 4.430125 3.961911 9.613606 1.099694 8.014663 8.191105 6.594977 6.053208 4.483570 3.681923 1.804551 1.804614 0.000000 2.396174 8.003809 3.247321 1.019639 2.087775 4.653997 3.898044 5.182830 5.375046 6.794567 6.244645 6.415441 2.092237 8.840555 4.339439 4.329435 5.063800 5.409917 6.886893 7.133145 8.453673 9.200158 9.744570 0.000000 4.014212 10.267048 2.934528 2.029756 1.028101 6.390791 5.156336 7.209755 7.047854 8.948321 8.450121 8.320373 2.774159 11.017433 5.105811 5.383896 7.045356 6.748163 9.189481 8.944119 10.640829 11.184545 12.008575 2.762390 0.000000 4.013765 10.242502 2.932194 2.029613 1.028082 6.386929 5.153268 6.913729 7.328766 8.943504 8.196394 8.561632 2.772865 11.182343 5.392221 5.089699 6.499968 7.266184 8.778489 9.342943 10.922190 11.421133 12.113952 2.763060 1.699549 0.000000 C9H12N2O3 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 0 184.10789999999997 AuxInfo=1/0/N:14,8,9,11,12,7,6,10,13,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:26OOO1NNC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;;s1s6;s6;s6;s2;s8s10;s9s10;s1s3s4;s2;s7;s7;s8;s9;s11;s12;s14;s14;s14;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2613369 0.2201106 0.2196347 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= 5886 NPrTT= 30220 LenC2= 5124 LenP2D= 17103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 7.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -684.196403241441 -684.112854294951 0.083548946490 -684.356300026003 -0.243445731051 -684.359982419598 -0.003682393596 -684.408403201061 -0.048420781463 -684.444775751970 -0.036372550909 -684.445322445042 -0.000546693072 -684.445468870483 -0.000146425441 -684.445484229326 -0.000015358843 -684.445487916191 -0.000003686865 -684.445474092689 0.000013823502 -684.445474011341 0.000000081347 -684.445474204670 -0.000000193329 -684.445474223685 -0.000000019015 -684.445474235422 -0.000000011737 -684.445474235675 -0.000000000253 -684.445474235673 0.000000000003 -684.445474235686 -0.000000000014 -684.445474236 18 6.812617029643e+02 -3.262669492716e+03 1.065650455984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790972. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 3.03D+02 1.18D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 9.65D+01 2.78D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 4.46D-01 1.05D-01. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 1.58D-04 1.58D-03. 54 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 2.21D-08 2.55D-05. 6 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 2.31D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 9.71D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 374 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.336 -5.386 102.827 -12.277 -5.932 84.576 295.685 -6.888 198.788 -41.467 -19.501 153.959 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.200S 2017-06-16T11:30:55.000+02:00 -18.79776 -18.79455 -18.74389 -14.05004 -14.02226 -10.03926 -9.97060 -9.95549 -9.95448 -9.91446 -9.91416 -9.91209 -9.91200 -9.90736 -1.00251 -0.97338 -0.92407 -0.89958 -0.78359 -0.74139 -0.70448 -0.68486 -0.65505 -0.61126 -0.55943 -0.55305 -0.52536 -0.49368 -0.48394 -0.46777 -0.46053 -0.44460 -0.42621 -0.41735 -0.40603 -0.40269 -0.38341 -0.38131 -0.37504 -0.34935 -0.34133 -0.33735 -0.31495 -0.30503 -0.28381 -0.28045 -0.24616 -0.23248 -0.22726 -0.22556 -0.21600 -0.19755 -0.04357 -0.04067 -0.00509 0.03911 0.04672 0.06263 0.08439 0.08589 0.09149 0.10231 0.11287 0.13712 0.13956 0.14417 0.14752 0.15446 0.16184 0.16397 0.16724 0.17977 0.18701 0.19572 0.20958 0.22586 0.22674 0.26476 0.26758 0.27334 0.28632 0.29278 0.30109 0.30225 0.31373 0.32196 0.33511 0.33751 0.35576 0.36986 0.37704 0.38203 0.38650 0.38974 0.40462 0.41260 0.41717 0.42858 0.43383 0.44563 0.46118 0.47168 0.48759 0.49166 0.50367 0.52585 0.53568 0.58340 0.58675 0.60439 0.61749 0.62804 0.64296 0.66021 0.67317 0.72560 0.72831 0.75732 0.77546 0.78570 0.80139 0.84599 0.85585 0.86095 0.87056 0.89347 0.91490 0.92980 0.93381 0.94426 0.95966 0.98657 1.01336 1.03821 1.03973 1.04767 1.08214 1.09870 1.10619 1.14204 1.18088 1.26458 1.31606 1.32940 1.36762 1.37137 1.47884 1.64799 1.72553 1.77646 22.29260 22.35241 22.50690 22.51551 22.56808 22.58668 22.65320 22.69806 22.77936 31.39896 31.45395 41.51514 41.53203 41.55252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C H H H H H H H H H H H H -0.295947 -0.265154 -0.289708 -0.374996 -0.514859 0.473992 -0.431455 -0.346976 -0.397586 0.326814 -0.352021 -0.351214 0.295719 -0.538254 0.230282 0.231331 0.236795 0.231121 0.251597 0.241245 0.222528 0.221787 0.246614 0.340860 0.303617 0.303867 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 -0.295947 -0.265154 -0.289708 -0.034135 0.092625 0.473992 0.030158 -0.110181 -0.166465 0.326814 -0.100425 -0.109969 0.295719 0.152676 0.00000 8.84969725e-01 -6.14814275e-01 -2.32136980e-01 1.92335698e+02 -5.38600920e+00 1.02827102e+02 -1.22771766e+01 -5.93206270e+00 8.45755883e+01 -8.5659 -5.0390 -1.6865 -0.0008 -0.0008 0.0006 9.6598 23.9702 44.0378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.9799 23.8866 43.9939 97.0603 99.8985 148.9346 163.9847 185.8022 214.6698 224.7048 238.3787 269.9337 323.5409 346.3133 414.2026 432.3560 470.9306 516.0941 542.9608 583.2322 632.0109 672.9627 712.4599 714.1898 735.1209 760.0501 812.7135 825.5327 845.6611 886.1735 943.3145 954.9311 964.0075 965.8253 988.0692 1003.8821 1112.8933 1115.4505 1142.3843 1157.3355 1179.7358 1191.4015 1226.3798 1238.1662 1251.0024 1285.2009 1305.5473 1349.6966 1386.7084 1419.7137 1437.2269 1448.1215 1467.7993 1473.4034 1475.4016 1507.2226 1586.1561 1626.1552 1651.3314 1682.9026 2960.6122 3011.6787 3048.8228 3074.9267 3126.6448 3128.2394 3133.4092 3165.2621 3169.8064 3411.8471 3531.3859 3573.7224 4.8867 4.5306 5.0454 4.0042 4.4394 4.9677 5.2620 4.0188 2.3739 1.1417 1.3677 4.0241 2.5225 5.0258 2.9375 4.6326 4.9998 4.2216 2.9860 1.1781 6.7317 5.9774 5.9312 3.4188 1.6630 4.7412 1.5927 1.7147 3.0271 5.2333 1.4462 1.6323 3.8087 1.7114 8.2524 2.6359 1.2600 1.3106 4.5309 1.3333 1.2458 1.0850 2.0618 4.2718 2.6187 1.1564 1.2900 1.3747 5.1687 3.5479 1.1702 1.7074 1.0500 1.0705 1.0990 2.6441 7.0820 6.4622 6.7004 1.1184 1.0330 1.0578 1.1040 1.1079 1.0963 1.0926 1.0895 1.0940 1.0958 1.0423 1.1006 1.0790 0.0000 0.0015 0.0058 0.0222 0.0261 0.0649 0.0834 0.0817 0.0645 0.0340 0.0458 0.1728 0.1556 0.3551 0.2969 0.5102 0.6533 0.6625 0.5186 0.2361 1.5843 1.5949 1.7738 1.0274 0.5295 1.6137 0.6198 0.6885 1.2755 2.4214 0.7582 0.8770 2.0854 0.9406 4.7469 1.5651 0.9195 0.9607 3.4838 1.0522 1.0216 0.9074 1.8270 3.8585 2.4147 1.1254 1.2954 1.4755 5.8560 4.2133 1.4242 2.1096 1.3328 1.3693 1.4095 3.5390 10.4978 10.0682 10.7651 1.8662 5.3347 5.6528 6.0460 6.1720 6.3146 6.2995 6.3027 6.4576 6.4871 7.1485 8.0869 8.1195 0.2400 1.2316 0.2178 3.3219 4.1096 3.3586 0.2388 4.7020 2.4892 19.8270 2.6925 23.4051 1.6603 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