Gaussian 09 GINC-KIMIK2034 CBGUSER 000259228 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 202.1511999999999 0 1 AuxInfo=1/0/N:14,12,11,10,9,15,7,6,8,13,16,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s1;s6s7;s6;s7;s10s11;s2s4s8;s7;s3s8;s2s3s5;s1;s9;s10;s11;s12;s14;s14;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20772.inp" -scrdir="/scratch/" chk=000259228.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 000259228 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 14 14 14 15 6 8 17 13 16 15 16 13 26 27 16 28 29 9 10 9 11 14 13 15 18 12 19 12 20 21 22 23 24 25 1.4275 1.4381 1.0238 1.3799 1.3806 1.3525 1.3943 1.3752 1.0096 1.0077 1.3829 1.0081 1.0088 1.4066 1.4125 1.4005 1.4048 1.4951 1.4385 1.4044 1.087 1.3941 1.0847 1.3968 1.0854 1.0904 1.0987 1.1001 1.0978 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 6 8 13 15 13 13 26 16 16 28 1 1 9 9 9 11 1 1 13 6 6 7 6 6 12 7 7 12 10 10 11 2 2 4 7 7 7 22 22 23 3 3 8 2 2 3 1 1 1 2 3 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 14 14 14 14 14 14 15 15 15 16 16 16 8 17 17 16 16 26 27 27 28 29 29 9 10 10 11 14 14 13 15 15 7 18 18 12 19 19 12 20 20 11 21 21 4 8 8 22 23 24 23 24 24 8 25 25 3 5 5 118.31 114.8731 112.1178 116.642 116.2575 119.7798 120.1955 118.2661 119.3076 119.0825 117.8392 121.5525 117.9725 120.2839 120.0818 119.7584 120.1572 118.669 123.9447 117.3785 119.7117 120.1711 120.1171 119.12 120.803 120.0743 119.7697 120.2106 120.0196 121.0285 119.4077 119.5635 116.431 121.0015 122.5435 112.179 110.5802 112.4698 107.122 107.0043 107.1891 123.2136 115.8422 120.9437 125.4847 117.3075 117.1685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 17 17 6 6 17 17 16 16 13 13 16 16 15 15 26 26 27 27 28 28 29 29 1 1 10 10 1 1 9 9 11 11 14 14 9 9 14 14 9 9 9 11 11 11 1 1 15 15 1 1 13 13 6 6 19 19 7 7 20 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 6 6 6 6 8 8 8 8 13 13 16 16 15 15 16 16 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 12 12 12 12 9 10 9 10 13 15 13 15 4 8 3 5 8 25 2 5 2 8 2 8 2 3 2 3 7 18 7 18 12 19 12 19 6 18 6 18 12 20 12 20 22 23 24 22 23 24 2 4 2 4 3 25 3 25 11 21 11 21 10 21 10 21 24.2189 -160.7928 160.3663 -24.6454 -104.6096 76.4363 118.1146 -60.8395 -178.2084 0.0567 1.1088 -176.539 1.4376 -178.787 -1.8466 175.8041 -172.3967 9.3674 -7.7597 174.0045 -12.3562 169.7966 -170.0272 12.1256 174.2908 -5.8525 -0.5832 179.2735 -174.2366 5.1577 0.8179 -179.7878 0.039 -179.8178 -179.3778 0.7654 0.2645 -179.864 179.679 -0.4495 -34.3594 85.1572 -155.0475 146.2242 -94.2592 25.5361 -179.4061 -1.2491 -0.3832 177.7738 178.5518 -1.2125 -0.4148 179.8209 -0.5154 179.6814 -179.9142 0.2826 -0.0222 179.7807 -179.894 -0.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6826 LenP2D= 22787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.45D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00249 0.00807 0.01264 0.01407 0.01560 0.01659 0.01805 0.01822 0.01912 0.01932 0.01943 0.01984 0.02024 0.02047 0.02056 0.02078 0.02084 0.02121 0.02129 0.02151 0.02581 0.03161 0.05040 0.07160 0.07255 0.15293 0.15678 0.15938 0.15974 0.15995 0.16000 0.16000 0.16002 0.16009 0.16012 0.16023 0.16078 0.16251 0.22016 0.22779 0.23395 0.23472 0.23549 0.24597 0.24770 0.24922 0.25068 0.25119 0.25847 0.28408 0.33155 0.33712 0.33783 0.33875 0.34014 0.34788 0.35285 0.35381 0.35729 0.38614 0.40497 0.41013 0.41640 0.42993 0.43698 0.43832 0.44617 0.45170 0.45649 0.46010 0.46155 0.46259 0.46385 0.46565 0.48236 0.48778 0.50164 0.50362 0.53414 0.56491 RFO step: Lambda=-3.01885452D-07. 1 2 3 0.00195327 0.00000455 0.00000000 0.00000371 0.00000119 0.00000119 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.67043 2.69887 1.92970 2.58209 2.58992 2.57934 2.60450 2.59733 1.92172 1.92265 2.60183 1.91916 1.91974 2.68751 2.69321 2.67706 2.67966 2.87283 2.72461 2.66335 2.07101 2.65984 2.07405 2.67395 2.07090 2.07156 2.08747 2.09293 2.08604 2.07321 2.19245 2.03141 2.04613 2.04098 2.00450 2.10514 2.06668 2.10930 2.08484 2.07190 2.12644 2.12569 2.07880 2.07866 2.08218 2.09395 2.10700 2.12402 2.13484 2.02230 2.11151 2.08432 2.08699 2.09133 2.09173 2.10011 2.09286 2.09232 2.09798 2.10979 2.08255 2.09084 2.04544 2.11982 2.11793 1.94650 1.93808 1.94423 1.87036 1.88661 1.87469 2.16949 2.02703 2.08663 2.20897 2.03969 2.03453 -0.01577 3.11850 2.94631 -0.20260 -1.23299 1.97968 2.08947 -0.98104 -3.11979 0.02227 -0.01010 3.13170 0.02116 -3.12965 -0.01115 3.13023 -3.08037 0.06076 -0.00709 3.13404 -0.00061 3.14118 -3.14001 0.00177 3.13174 -0.03884 -0.00254 3.11007 -3.13906 0.00820 -0.00459 -3.14051 0.00586 -3.10671 -3.12524 0.04538 -0.00207 3.13213 3.12895 -0.02004 -0.65392 1.43087 -2.76356 2.49831 -1.70008 0.38867 -3.08801 0.05406 -0.01317 3.12891 3.06446 -0.06762 -0.00993 3.14118 0.00842 -3.13084 -3.13887 0.00505 -0.00508 3.13418 -3.13925 0.00001 0.00010 0.00015 0.00003 0.00012 0.00005 -0.00005 -0.00004 -0.00006 0.00002 0.00004 -0.00001 0.00004 0.00003 0.00000 0.00002 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 0.00010 -0.00005 -0.00005 -0.00003 0.00004 0.00010 0.00002 -0.00011 0.00003 0.00006 -0.00008 0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00010 -0.00008 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00001 0.00008 0.00003 0.00003 0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00028 0.00011 -0.00004 -0.00003 0.00009 0.00002 -0.00004 -0.00006 -0.00011 -0.00004 0.00000 0.00002 0.00002 -0.00006 0.00001 -0.00002 -0.00002 -0.00008 0.00018 -0.00012 -0.00007 0.00000 -0.00006 -0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00021 -0.00003 -0.00014 -0.00007 0.00011 0.00027 0.00028 -0.00035 0.00008 0.00013 -0.00021 0.00012 -0.00019 0.00007 0.00008 -0.00004 -0.00004 -0.00015 0.00023 -0.00010 -0.00008 0.00005 0.00005 -0.00004 0.00003 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00011 0.00012 -0.00001 0.00008 0.00007 0.00008 -0.00009 -0.00017 0.00001 0.00001 -0.00008 0.00007 -0.00007 -0.00006 0.00013 0.00072 0.00097 -0.00169 -0.00143 -0.00099 -0.00067 0.00143 0.00175 0.00021 -0.00018 0.00038 0.00019 -0.00051 0.00028 -0.00004 0.00015 -0.00294 -0.00255 0.00032 0.00071 0.00091 0.00074 -0.00072 -0.00089 0.00015 0.00055 -0.00010 0.00029 -0.00017 0.00009 0.00007 0.00034 0.00003 -0.00037 0.00004 -0.00036 0.00008 0.00012 0.00006 0.00011 -0.00213 -0.00214 -0.00203 -0.00212 -0.00213 -0.00202 -0.00001 -0.00042 -0.00030 -0.00071 0.00038 -0.00044 0.00068 -0.00014 0.00003 -0.00001 -0.00024 -0.00028 -0.00010 -0.00006 -0.00015 -0.00011 0.00011 0.00009 0.00007 0.00011 0.00008 -0.00004 -0.00014 -0.00007 0.00010 0.00006 -0.00002 0.00003 0.00002 -0.00008 0.00000 0.00006 0.00001 -0.00001 -0.00010 0.00005 0.00001 0.00000 0.00003 0.00008 0.00001 0.00000 0.00006 0.00002 0.00001 0.00001 0.00015 -0.00028 -0.00024 -0.00002 -0.00001 0.00020 0.00004 -0.00015 0.00004 0.00018 -0.00021 0.00002 -0.00009 0.00007 -0.00003 -0.00002 0.00006 0.00007 -0.00012 0.00001 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00005 0.00002 -0.00004 0.00001 0.00004 0.00001 -0.00004 0.00003 0.00002 0.00008 0.00004 -0.00010 -0.00005 0.00001 0.00002 -0.00006 0.00003 0.00003 -0.00005 0.00002 0.00088 0.00049 -0.00163 -0.00202 -0.00111 -0.00055 0.00142 0.00199 -0.00024 0.00031 0.00012 -0.00026 0.00053 -0.00039 -0.00053 -0.00015 -0.00056 -0.00111 0.00080 0.00026 0.00041 0.00007 0.00042 0.00008 -0.00029 -0.00048 0.00010 -0.00009 0.00042 0.00017 0.00003 -0.00022 -0.00009 0.00010 -0.00031 -0.00013 -0.00006 -0.00003 0.00017 0.00020 -0.00334 -0.00340 -0.00330 -0.00357 -0.00363 -0.00353 0.00024 0.00081 -0.00029 0.00028 -0.00069 0.00026 -0.00016 0.00079 -0.00018 -0.00009 0.00007 0.00016 0.00019 0.00010 0.00016 0.00008 0.00039 0.00020 0.00004 0.00008 0.00016 -0.00002 -0.00018 -0.00013 -0.00001 0.00002 -0.00002 0.00005 0.00004 -0.00014 0.00001 0.00004 -0.00001 -0.00009 0.00008 -0.00007 -0.00006 0.00001 -0.00003 0.00005 -0.00003 0.00002 0.00009 0.00002 0.00000 0.00004 -0.00005 -0.00031 -0.00037 -0.00009 0.00010 0.00046 0.00031 -0.00051 0.00012 0.00030 -0.00042 0.00015 -0.00028 0.00013 0.00005 -0.00006 0.00002 -0.00007 0.00011 -0.00009 -0.00010 0.00010 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00001 -0.00010 0.00008 0.00002 0.00010 0.00015 0.00012 -0.00019 -0.00022 0.00002 0.00003 -0.00014 0.00010 -0.00004 -0.00012 0.00015 0.00161 0.00147 -0.00332 -0.00346 -0.00210 -0.00122 0.00285 0.00373 -0.00003 0.00013 0.00050 -0.00007 0.00002 -0.00011 -0.00057 0.00000 -0.00350 -0.00366 0.00113 0.00097 0.00132 0.00081 -0.00030 -0.00081 -0.00014 0.00006 0.00000 0.00020 0.00024 0.00026 0.00011 0.00012 -0.00006 -0.00027 -0.00028 -0.00048 0.00002 0.00009 0.00024 0.00031 -0.00546 -0.00554 -0.00533 -0.00568 -0.00576 -0.00555 0.00023 0.00039 -0.00059 -0.00043 -0.00031 -0.00018 0.00052 0.00065 -0.00015 -0.00011 -0.00017 -0.00012 0.00009 0.00004 0.00002 -0.00003 2.67081 2.69908 1.92973 2.58217 2.59008 2.57932 2.60432 2.59720 1.92172 1.92267 2.60181 1.91921 1.91978 2.68737 2.69323 2.67709 2.67965 2.87274 2.72469 2.66328 2.07095 2.65984 2.07402 2.67399 2.07087 2.07158 2.08756 2.09295 2.08604 2.07325 2.19239 2.03110 2.04575 2.04090 2.00460 2.10561 2.06699 2.10880 2.08496 2.07220 2.12603 2.12584 2.07852 2.07880 2.08223 2.09389 2.10702 2.12395 2.13496 2.02221 2.11141 2.08442 2.08700 2.09128 2.09177 2.10012 2.09286 2.09230 2.09800 2.10976 2.08258 2.09084 2.04534 2.11989 2.11795 1.94660 1.93824 1.94435 1.87017 1.88639 1.87471 2.16952 2.02689 2.08673 2.20893 2.03957 2.03469 -0.01417 3.11997 2.94299 -0.20606 -1.23509 1.97846 2.09232 -0.97731 -3.11982 0.02239 -0.00961 3.13163 0.02118 -3.12976 -0.01172 3.13022 -3.08387 0.05710 -0.00596 3.13501 0.00071 -3.14119 -3.14031 0.00096 3.13160 -0.03878 -0.00254 3.11027 -3.13882 0.00845 -0.00448 -3.14039 0.00579 -3.10698 -3.12552 0.04489 -0.00205 3.13222 3.12918 -0.01973 -0.65939 1.42533 -2.76890 2.49263 -1.70584 0.38312 -3.08778 0.05445 -0.01376 3.12848 3.06415 -0.06780 -0.00941 -3.14135 0.00827 -3.13095 -3.13903 0.00493 -0.00499 3.13422 -3.13923 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000035 0.008491 0.001953 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.827905e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 14 14 14 15 6 8 17 13 16 15 16 13 26 27 16 28 29 9 10 9 11 14 13 15 18 12 19 12 20 21 22 23 24 25 1.4131 1.4282 1.0212 1.3664 1.3705 1.3649 1.3782 1.3744 1.0169 1.0174 1.3768 1.0156 1.0159 1.4222 1.4252 1.4166 1.418 1.5202 1.4418 1.4094 1.0959 1.4075 1.0975 1.415 1.0959 1.0962 1.1046 1.1075 1.1039 1.0971 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 6 6 8 13 15 13 13 26 16 16 28 1 1 9 9 9 11 1 1 13 6 6 7 6 6 12 7 7 12 10 10 11 2 2 4 7 7 7 22 22 23 3 3 8 2 2 3 1 1 1 2 3 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 14 14 14 14 14 14 15 15 15 16 16 16 8 17 17 16 16 26 27 27 28 29 29 9 10 10 11 14 14 13 15 15 7 18 18 12 19 19 12 20 20 11 21 21 4 8 8 22 23 24 23 24 24 8 25 25 3 5 5 125.618 116.391 117.2344 116.9398 114.8492 120.6158 118.4121 120.8542 119.4526 118.711 121.8363 121.7933 119.1067 119.0987 119.3002 119.9745 120.7225 121.6973 122.3176 115.8694 120.9807 119.423 119.5757 119.8244 119.8475 120.3274 119.9119 119.8812 120.2056 120.8822 119.3215 119.7962 117.1949 121.4565 121.3485 111.5261 111.0439 111.3964 107.164 108.0949 107.4117 124.3025 116.1404 119.555 126.5645 116.8654 116.5701 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 17 17 6 6 17 17 16 16 13 13 16 16 15 15 26 26 27 27 28 28 29 29 1 1 10 10 1 1 9 9 11 11 14 14 9 9 14 14 9 9 9 11 11 11 1 1 15 15 1 1 13 13 6 6 19 19 7 7 20 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 6 6 6 6 8 8 8 8 13 13 16 16 15 15 16 16 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 12 12 12 12 12 12 12 9 10 9 10 13 15 13 15 4 8 3 5 8 25 2 5 2 8 2 8 2 3 2 3 7 18 7 18 12 19 12 19 6 18 6 18 12 20 12 20 22 23 24 22 23 24 2 4 2 4 3 25 3 25 11 21 11 21 10 21 10 -0.9038 178.677 168.811 -11.6082 -70.645 113.4274 119.7179 -56.2097 -178.7508 1.2759 -0.5789 179.4334 1.2122 -179.3159 -0.6389 179.3489 -176.4921 3.4813 -0.4062 179.5672 -0.0348 -180.0237 -179.9093 0.1017 179.4354 -2.2252 -0.1454 178.194 -179.8551 0.4697 -0.2628 -179.9381 0.3356 -178.0013 -179.0632 2.5999 -0.1186 179.4577 179.2755 -1.1481 -37.467 81.9828 -158.3405 143.1429 -97.4073 22.2694 -176.9301 3.0976 -0.7546 179.2731 175.5807 -3.8743 -0.5688 -180.0238 0.4826 -179.3841 -179.8437 0.2896 -0.2908 179.5753 -179.8657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1511999999999 AuxInfo=1/0/N:14,12,11,10,9,15,7,6,8,13,16,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s1;s6s7;s6;s7;s10s11;s2s4s8;s7;s3s8;s2s3s5;s1;s9;s10;s11;s12;s14;s14;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.746536 0.000000 3.754402 2.466848 0.000000 2.870145 2.341970 4.184574 0.000000 5.558722 2.360148 2.370096 4.701967 0.000000 1.427490 4.657043 4.512873 3.726429 6.361366 0.000000 3.743450 5.888510 5.780578 5.146578 7.325852 2.427480 0.000000 1.438100 2.453178 2.425453 2.467553 4.121362 2.460280 4.288259 0.000000 2.473391 4.584540 4.538955 3.915972 6.130722 1.406604 1.400493 2.892891 0.000000 2.433993 6.009501 5.742796 4.870494 7.713448 1.412484 2.813062 3.718367 2.444888 0.000000 4.225408 6.999402 6.781199 6.016627 8.520780 2.801788 1.404778 5.109299 2.430438 2.429477 0.000000 3.707885 7.038154 6.753480 5.890032 8.677033 2.419772 2.423450 4.870289 2.800310 1.394134 1.396835 0.000000 2.474310 1.379905 2.810612 1.375237 3.604678 3.441161 4.941655 1.438470 3.585034 4.743216 5.914390 5.821046 0.000000 4.976560 6.354434 6.336277 5.864518 7.554704 3.796349 1.495083 5.223146 2.505034 4.308131 2.513744 3.794106 5.647879 0.000000 2.509224 2.795815 1.352532 3.710041 3.584359 3.264361 4.819553 1.404446 3.533594 4.427838 5.669647 5.496937 2.428941 5.625186 0.000000 4.177199 1.380645 1.394340 3.591034 1.382866 5.027187 6.198796 2.739908 4.924862 6.366288 7.321186 7.380131 2.349239 6.617991 2.332849 0.000000 1.023772 4.352712 4.097661 3.546732 6.035333 2.077310 4.497267 2.055459 3.335601 2.581892 4.748602 3.965944 3.152648 5.821489 2.825016 4.666072 0.000000 2.716215 3.764751 3.885268 3.473199 5.211265 2.167228 2.161148 2.574502 1.086970 3.430202 3.416153 3.887271 2.986124 2.711710 3.131797 4.091200 3.681994 0.000000 2.659758 6.402684 6.093756 5.191483 8.130129 2.177387 3.897783 4.044490 3.431451 1.084746 3.409503 2.153128 5.104994 5.392841 4.744484 6.758288 2.388863 4.332111 0.000000 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72.5472 105.6538 48.3364 74.1429 72.1139 -760.6528 -832.5120 -218.8779 -15.9073 24.3662 64.0142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1511999999999 AuxInfo=1/0/N:14,12,11,10,9,15,7,6,8,13,16,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s1;s6s7;s6;s7;s10s11;s2s4s8;s7;s3s8;s2s3s5;s1;s9;s10;s11;s12;s14;s14;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755576 0.000000 3.754708 2.455290 0.000000 2.908272 2.339381 4.186621 0.000000 5.543256 2.340819 2.343664 4.680037 0.000000 1.413128 4.598966 4.821018 3.320514 6.506562 0.000000 3.771125 5.812696 6.352264 4.463791 7.673546 2.470538 0.000000 1.428182 2.449890 2.453087 2.455568 4.116688 2.527321 4.410688 0.000000 2.477328 4.533020 4.997450 3.354788 6.402628 1.422170 1.416637 2.994590 0.000000 2.446923 5.936233 6.094494 4.426634 7.869847 1.425187 2.844641 3.797588 2.454609 0.000000 4.255633 6.908775 7.352670 5.330094 8.847433 2.842715 1.418012 5.230838 2.446178 2.455166 0.000000 3.733844 6.951403 7.232750 5.306998 8.922649 2.451043 2.452364 4.975721 2.816920 1.407525 1.414991 0.000000 2.506470 1.366386 2.812849 1.374447 3.578503 3.308001 4.741067 1.441803 3.416446 4.602925 5.709900 5.644153 0.000000 5.020571 6.283620 6.972818 5.154899 7.982791 3.858706 1.520236 5.357263 2.543609 4.364771 2.554310 3.850894 5.446768 0.000000 2.485610 2.771742 1.364926 3.694013 3.562794 3.585258 5.354772 1.409383 3.976572 4.788714 6.211943 5.967086 2.416281 6.190577 0.000000 4.166597 1.370527 1.378240 3.579744 1.376827 5.151798 6.475099 2.739863 5.149010 6.501685 7.581471 7.582620 2.332851 6.945714 2.311633 0.000000 1.021151 4.412160 4.131384 3.642681 6.048647 2.079063 4.544293 2.101729 3.363375 2.590538 4.787341 3.989012 3.236093 5.890064 2.838512 4.696222 0.000000 2.716592 3.755635 4.306926 3.018118 5.500919 2.180587 2.177269 2.665650 1.095929 3.446749 3.438610 3.912506 2.859776 2.741805 3.510359 4.329701 3.713021 0.000000 2.673827 6.336610 6.345188 4.879643 8.214380 2.189232 3.942180 4.101864 3.450826 1.097541 3.449403 2.178486 5.003635 5.462302 5.006645 6.838346 2.381398 4.355704 0.000000 5.351447 7.895323 8.382579 6.282653 9.822860 3.938567 2.181757 6.306625 3.440600 3.445832 1.095871 2.182523 6.730616 2.763841 7.268043 8.587853 5.864556 4.345578 4.351362 0.000000 4.611097 7.964503 8.198505 6.250374 9.946183 3.441642 3.444737 5.931782 3.913120 2.166572 2.178413 1.096222 6.634327 4.730617 6.897333 8.592861 4.688380 5.008623 2.498566 2.511062 0.000000 5.097887 5.941199 6.453977 5.229151 7.389439 4.129268 2.182596 5.186522 2.737618 4.881010 3.401311 4.583334 5.284255 1.104643 5.815693 6.447682 6.016515 2.549154 5.958970 3.713992 5.527339 0.000000 5.397609 6.218586 7.281656 4.934499 8.019273 4.314791 2.178745 5.636536 3.019087 4.864992 3.140289 4.387993 5.447050 1.107532 6.592551 7.046636 6.306781 3.088300 5.941007 3.292642 5.245358 1.780154 0.000000 5.889214 7.375747 7.951518 6.218936 9.029157 4.631987 2.180397 6.342399 3.439109 4.883660 2.689260 4.089813 6.521017 1.103885 7.129861 7.996680 6.687567 3.768234 5.961548 2.466257 4.788041 1.787811 1.782378 0.000000 2.726755 3.868533 2.094306 4.611188 4.432975 3.742933 5.577392 2.171489 4.283725 4.751372 6.285088 5.927381 3.424102 6.503167 1.097097 3.299989 2.820245 3.996191 4.861325 7.323163 6.776010 6.131749 7.056987 7.340178 0.000000 2.580118 3.271180 4.803564 1.016933 5.597734 2.700776 3.876264 2.667077 2.884489 3.611137 4.550633 4.433967 2.084926 4.751510 4.052041 4.410695 3.277423 2.888295 4.075888 5.498475 5.328814 5.019573 4.564579 5.750966 4.808254 0.000000 3.925065 2.503617 4.736958 1.017422 4.738162 4.275532 5.113967 3.365357 4.143551 5.341604 6.027013 6.117488 2.062763 5.595693 4.478757 3.866221 4.638695 3.711478 5.813439 6.903395 7.045686 5.657551 5.192190 6.663604 5.467547 1.769336 0.000000 6.108458 2.518348 3.270337 4.752783 1.015577 7.003444 8.025575 4.700807 6.810994 8.373807 9.234918 9.377707 3.876818 8.233487 4.380173 2.074155 6.667521 5.879717 8.757265 10.179587 10.411976 7.666820 8.136001 9.298705 5.326450 5.737677 4.591052 0.000000 6.095143 3.261664 2.504744 5.584749 1.015885 7.097985 8.304817 4.689300 7.030375 8.442742 9.467696 9.517753 4.393345 8.615545 3.857339 2.066767 6.523081 6.135989 8.748638 10.445949 10.529739 7.951834 8.741323 9.625974 4.539694 6.459459 5.715720 1.775348 0.000000 1.1540952 0.2748986 0.2554076 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6800 LenP2D= 22727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.49D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -699.553769220130 -699.627545243266 -0.073776023136 -699.799531322409 -0.171986079143 -699.806916222564 -0.007384900155 -699.831551272876 -0.024635050312 -699.833566419588 -0.002015146712 -699.833669789022 -0.000103369434 -699.833689501032 -0.000019712010 -699.833691776831 -0.000002275799 -699.833573714650 0.000118062181 -699.833573931918 -0.000000217268 -699.833573873989 0.000000057929 -699.833574008212 -0.000000134222 -699.833574012855 -0.000000004643 -699.833574013344 -0.000000000489 -699.833574013381 -0.000000000038 -699.833574013401 -0.000000000020 -699.833574013 17 6.967364490797e+02 -3.682007982734e+03 1.259226864644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72160769e-01 5.01498611e-01 4.30986832e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002058592 -0.010334456 -0.007511692 -0.000348754 -0.004035031 -0.006039074 0.017649065 -0.010094815 0.006722329 -0.006339060 -0.003685283 -0.005233967 -0.004128055 0.007994254 -0.004121563 0.007391495 0.015940184 -0.001412021 -0.002962257 -0.005395835 0.000278827 0.002661838 0.007916388 0.011047582 0.002576706 0.002072894 -0.001360388 0.000828759 -0.001058178 0.000763184 -0.003346756 -0.002463792 0.001817349 -0.009123775 0.006562890 -0.005705898 0.013401987 -0.006918312 -0.001474627 -0.000535933 -0.009552848 0.006432542 -0.000336915 0.002669053 0.001268151 -0.012944387 0.004673731 -0.000924668 -0.004229057 0.004482746 0.000683414 0.004306542 -0.002550822 0.001740688 0.002291624 0.006758096 -0.004143301 -0.006046433 -0.003287792 0.001634291 -0.003261378 0.001960273 -0.001902001 0.003749227 -0.001840546 -0.000275218 -0.000062785 0.000057931 0.005360112 -0.004274777 -0.000751283 -0.000890559 -0.000515653 0.001517231 0.001497583 -0.007028389 0.004367689 -0.004920560 0.008645700 -0.002447142 0.005078753 0.001777678 0.002718891 0.009312000 -0.001854846 -0.005276114 -0.007721267 0.017649065 0.005688907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.841457233779 -699.841478743334 -0.000021509554 -699.841478548819 0.000000194515 -699.841478859403 -0.000000310584 -699.841478897273 -0.000000037870 -699.841478902920 -0.000000005646 -699.841478903031 -0.000000000111 -699.841478903071 -0.000000000040 -699.841478903045 0.000000000025 -699.841478903 9 6.964202873475e+02 -3.674798113869e+03 1.255746834301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15902 0.83126 0.80372 0.76817 0.94064 1.08302 1.11304 0.12060 0.33923 0.35702 1.15963 0.83049 0.87577 0.71168 0.94567 0.92768 1.09230 0.08556 0.21080 0.27539 1.15973 0.83039 0.88559 0.72056 0.97143 0.95838 1.00742 0.11289 0.29647 0.11930 1.15905 0.83132 0.81890 0.74505 1.03706 1.13612 0.98338 0.25979 0.43472 0.21567 1.15906 0.83136 0.82173 0.72454 1.00725 1.13999 1.00943 0.26233 0.44401 0.19338 1.17443 0.81405 0.76671 0.31637 0.83787 0.88938 0.83358 -0.08585 -0.06600 0.10459 1.17444 0.81402 0.75948 0.38782 0.91472 0.84969 0.79961 -0.24158 -0.03477 0.09552 1.17419 0.81427 0.74349 0.31265 0.83721 0.88244 0.90544 0.02128 0.14978 -0.05444 1.17430 0.81401 0.74402 0.54491 0.92637 0.86950 0.84556 0.16697 0.20992 0.22474 1.17431 0.81415 0.74291 0.55055 0.90420 0.87960 0.85145 0.09282 0.20594 0.24657 1.17436 0.81412 0.74665 0.55303 0.92030 0.86838 0.83356 0.17743 0.15597 0.20978 1.17443 0.81414 0.75710 0.50790 0.92253 0.86850 0.80963 0.06295 0.10906 0.15929 1.17444 0.81403 0.77920 0.26651 0.85436 0.79122 0.89489 0.03860 0.11377 0.12657 1.17420 0.81432 0.72355 0.73314 0.93279 0.89040 0.90677 0.25133 0.18396 0.20538 1.17444 0.81407 0.76710 0.51848 0.85294 0.77347 0.95314 0.14587 0.20067 0.18952 1.17444 0.81437 0.78395 0.23986 0.84449 0.80695 0.87671 0.04621 0.16704 0.24549 0.49590 0.21037 0.51396 0.22891 0.51557 0.26251 0.51632 0.25306 0.51667 0.26309 0.50975 0.26203 0.50754 0.26107 0.51080 0.26663 0.51525 0.23609 0.48719 0.16553 0.48850 0.18817 0.48992 0.18577 0.48889 0.18258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.515725 -0.114983 -0.062169 -0.621065 -0.593079 0.414870 0.481042 0.213691 -0.520306 -0.462509 -0.453571 -0.185528 0.146419 -0.815825 -0.389681 0.000490 0.293725 0.257131 0.221927 0.230625 0.220234 0.228220 0.231392 0.222569 0.248667 0.347276 0.323327 0.324304 0.328530 0.00000 -7.64893701e-03 4.53456858e-01 5.80074892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0194 1.1526 1.4744 1.8715 -85.5199 -89.3893 -89.5884 -4.5674 3.6137 -5.2451 2.6460 -1.2234 -1.4225 -4.5674 3.6137 -5.2451 65.3332 11.9068 22.3882 3.7247 -36.0167 30.6311 1.3279 19.3803 0.6493 6.8279 -3716.8647 -707.8312 -668.0240 -90.6366 206.5399 161.9525 68.8302 179.4475 92.7469 -785.8405 -906.3055 -219.1074 -29.4125 62.6540 74.4297 0 -699.8414789 4.119E-9 5.459E-5 1.9672168,-0.9095898,-1.057627,-3.3957724,2.6866604,-3.8996292 C01 [X(C11H13N5)] -0.0076489 0.4534569 0.5800749 @ -0.000031741 0.000028113 -0.000057477 0.000116228 0.000011053 0.000111248 -0.000057304 0.000040875 0.000050648 0.000102146 -0.000140033 -0.000182701 -0.000119805 0.000095521 -0.000042828 -0.000088271 -0.000022577 0.000054712 0.000004999 -0.000033963 0.000022248 0.000094710 -0.000045668 0.000078153 0.000034500 0.000005276 -0.000005182 0.000022474 0.000024541 -0.000027443 -0.000037600 -0.000008916 -0.000019062 -0.000016182 0.000009027 -0.000004095 -0.000143479 0.000058957 -0.000034339 -0.000008168 0.000095627 -0.000052694 0.000064278 -0.000024715 -0.000013510 0.000014254 -0.000084805 -0.000101737 0.000002111 0.000018526 -0.000020484 -0.000017609 0.000008498 0.000004551 -0.000002193 -0.000006995 -0.000012148 0.000002033 -0.000002438 0.000003808 -0.000006675 0.000009955 -0.000003632 -0.000008727 -0.000040402 0.000002851 0.000021976 -0.000021374 0.000021362 -0.000008831 -0.000007375 0.000022402 -0.000007892 0.000000894 -0.000004285 -0.000012970 0.000062625 0.000094049 -0.000031678 0.000046588 0.000056506 0.000054747 -0.000040841 0.000026846 0.000064670 -0.000035975 0.000032233 202.1511999999999 AuxInfo=1/0/N:14,12,11,10,9,15,7,6,8,13,16,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s1;s6s7;s6;s7;s10s11;s2s4s8;s7;s3s8;s2s3s5;s1;s9;s10;s11;s12;s14;s14;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000259228 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 202.1511999999999 0 1 AuxInfo=1/0/N:14,12,11,10,9,15,7,6,8,13,16,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s1;s6s7;s6;s7;s10s11;s2s4s8;s7;s3s8;s2s3s5;s1;s9;s10;s11;s12;s14;s14;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21468.inp" -scrdir="/scratch/" chk=000259228-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 000259228 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000219 0.000071 0.143248 0.032220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.218404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1022.7895360505 186 436 186 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1511999999999 AuxInfo=1/0/N:14,12,11,10,9,15,7,6,8,13,16,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s1;s6s7;s6;s7;s10s11;s2s4s8;s7;s3s8;s2s3s5;s1;s9;s10;s11;s12;s14;s14;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.755576 0.000000 3.754708 2.455290 0.000000 2.908271 2.339381 4.186621 0.000000 5.543256 2.340819 2.343664 4.680037 0.000000 1.413128 4.598966 4.821018 3.320514 6.506562 0.000000 3.771125 5.812696 6.352265 4.463791 7.673546 2.470538 0.000000 1.428182 2.449890 2.453088 2.455567 4.116688 2.527321 4.410688 0.000000 2.477328 4.533020 4.997450 3.354788 6.402627 1.422170 1.416638 2.994590 0.000000 2.446923 5.936233 6.094495 4.426634 7.869846 1.425186 2.844641 3.797588 2.454610 0.000000 4.255632 6.908775 7.352669 5.330094 8.847432 2.842714 1.418011 5.230838 2.446177 2.455165 0.000000 3.733844 6.951404 7.232751 5.306999 8.922649 2.451043 2.452364 4.975722 2.816921 1.407525 1.414991 0.000000 2.506470 1.366386 2.812849 1.374446 3.578503 3.308002 4.741067 1.441803 3.416446 4.602925 5.709900 5.644153 0.000000 5.020570 6.283620 6.972818 5.154899 7.982791 3.858706 1.520236 5.357262 2.543608 4.364770 2.554310 3.850894 5.446767 0.000000 2.485610 2.771742 1.364926 3.694012 3.562794 3.585258 5.354772 1.409383 3.976572 4.788714 6.211943 5.967087 2.416281 6.190576 0.000000 4.166597 1.370526 1.378241 3.579744 1.376827 5.151798 6.475100 2.739863 5.149010 6.501685 7.581470 7.582620 2.332851 6.945713 2.311633 0.000000 1.021151 4.412160 4.131384 3.642681 6.048647 2.079063 4.544294 2.101729 3.363376 2.590538 4.787341 3.989013 3.236093 5.890063 2.838513 4.696223 0.000000 2.716592 3.755635 4.306927 3.018118 5.500919 2.180587 2.177269 2.665650 1.095929 3.446749 3.438609 3.912507 2.859776 2.741804 3.510360 4.329702 3.713021 0.000000 2.673827 6.336610 6.345188 4.879643 8.214379 2.189232 3.942180 4.101864 3.450826 1.097541 3.449403 2.178486 5.003635 5.462302 5.006645 6.838346 2.381398 4.355704 0.000000 5.351448 7.895323 8.382580 6.282653 9.822860 3.938567 2.181757 6.306625 3.440601 3.445832 1.095872 2.182524 6.730616 2.763841 7.268043 8.587853 5.864556 4.345578 4.351363 0.000000 4.611098 7.964503 8.198506 6.250374 9.946183 3.441642 3.444737 5.931783 3.913121 2.166572 2.178413 1.096222 6.634328 4.730617 6.897333 8.592861 4.688381 5.008624 2.498566 2.511063 0.000000 5.097888 5.941199 6.453977 5.229152 7.389439 4.129268 2.182596 5.186522 2.737618 4.881010 3.401311 4.583335 5.284255 1.104643 5.815693 6.447682 6.016516 2.549153 5.958970 3.713992 5.527340 0.000000 5.397609 6.218585 7.281656 4.934499 8.019273 4.314791 2.178745 5.636535 3.019087 4.864991 3.140289 4.387993 5.447049 1.107532 6.592551 7.046636 6.306781 3.088299 5.941007 3.292642 5.245359 1.780154 0.000000 5.889213 7.375746 7.951517 6.218936 9.029156 4.631986 2.180396 6.342398 3.439108 4.883660 2.689259 4.089812 6.521017 1.103884 7.129860 7.996679 6.687566 3.768233 5.961547 2.466256 4.788041 1.787811 1.782378 0.000000 2.726755 3.868533 2.094306 4.611188 4.432975 3.742933 5.577391 2.171489 4.283725 4.751372 6.285088 5.927381 3.424102 6.503166 1.097097 3.299989 2.820245 3.996191 4.861324 7.323163 6.776010 6.131749 7.056987 7.340177 0.000000 2.580117 3.271180 4.803564 1.016933 5.597733 2.700776 3.876264 2.667077 2.884489 3.611137 4.550632 4.433967 2.084926 4.751509 4.052041 4.410694 3.277423 2.888295 4.075888 5.498475 5.328815 5.019573 4.564578 5.750965 4.808254 0.000000 3.925064 2.503617 4.736958 1.017422 4.738162 4.275532 5.113967 3.365357 4.143551 5.341603 6.027013 6.117488 2.062762 5.595693 4.478756 3.866221 4.638695 3.711477 5.813439 6.903395 7.045686 5.657551 5.192189 6.663603 5.467547 1.769336 0.000000 6.108458 2.518348 3.270337 4.752783 1.015576 7.003445 8.025575 4.700807 6.810994 8.373807 9.234918 9.377708 3.876819 8.233486 4.380173 2.074155 6.667521 5.879717 8.757265 10.179588 10.411977 7.666820 8.136001 9.298705 5.326450 5.737677 4.591053 0.000000 6.095143 3.261664 2.504744 5.584749 1.015886 7.097985 8.304818 4.689301 7.030375 8.442743 9.467696 9.517754 4.393346 8.615544 3.857340 2.066767 6.523082 6.135989 8.748638 10.445950 10.529740 7.951834 8.741323 9.625973 4.539694 6.459459 5.715721 1.775348 0.000000 C11H13N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1511999999999 AuxInfo=1/0/N:14,12,11,10,9,15,7,6,8,13,16,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.2/rA:29NN2N2NNC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s1;;s1;s6s7;s6;s7;s10s11;s2s4s8;s7;s3s8;s2s3s5;s1;s9;s10;s11;s12;s14;s14;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1540953 0.2748986 0.2554076 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= 7503 NPrTT= 38601 LenC2= 6800 LenP2D= 22727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.49D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -699.571679643697 -699.638660368354 -0.066980724657 -699.799689206027 -0.161028837673 -699.812087914840 -0.012398708813 -699.839560644970 -0.027472730130 -699.841366297172 -0.001805652202 -699.841460404303 -0.000094107130 -699.841483843275 -0.000023438972 -699.841486563669 -0.000002720394 -699.841504793530 -0.000018229861 -699.841505214940 -0.000000421410 -699.841505100626 0.000000114314 -699.841505314212 -0.000000213585 -699.841505321494 -0.000000007283 -699.841505322202 -0.000000000708 -699.841505322242 -0.000000000040 -699.841505322253 -0.000000000010 -699.841505322 17 6.964201110341e+02 -3.674797672891e+03 1.255746520484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.17D-15 1.11D-09 XBig12= 5.22D+02 1.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 8.52D+01 1.85D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 4.30D-01 5.36D-02. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 2.70D-04 1.22D-03. 63 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 5.43D-08 3.02D-05. 9 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 4.92D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 8.95D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 423 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.307 -11.004 140.457 15.782 4.938 106.963 423.633 -24.332 276.299 51.346 16.951 208.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1587.700S 2018-02-21T07:44:38.000+01:00 -14.02091 -14.01573 -14.00735 -13.98723 -13.98292 -9.99550 -9.98576 -9.94635 -9.93754 -9.93621 -9.90988 -9.90049 -9.89694 -9.89125 -9.88830 -9.88655 -0.91563 -0.86807 -0.84952 -0.81294 -0.78530 -0.76432 -0.70102 -0.68158 -0.65172 -0.61487 -0.59226 -0.58547 -0.53974 -0.53454 -0.50916 -0.50173 -0.47234 -0.46405 -0.46166 -0.43011 -0.41936 -0.41685 -0.39667 -0.38934 -0.37438 -0.36746 -0.36377 -0.35840 -0.33258 -0.33058 -0.31969 -0.30740 -0.29295 -0.28015 -0.26166 -0.25210 -0.21437 -0.20915 -0.19767 -0.18962 -0.16355 -0.04769 -0.03002 -0.02458 -0.01153 0.05804 0.07380 0.07738 0.09536 0.10201 0.10498 0.10585 0.11280 0.12460 0.13237 0.13833 0.15073 0.15699 0.16252 0.16966 0.17323 0.18281 0.19014 0.20463 0.20848 0.22800 0.23499 0.24212 0.25199 0.25706 0.26204 0.26927 0.27128 0.28863 0.29568 0.30317 0.30962 0.31882 0.32958 0.33742 0.34030 0.34920 0.36052 0.36824 0.37489 0.37716 0.38408 0.38921 0.39439 0.40675 0.41180 0.41444 0.41803 0.42374 0.43231 0.44292 0.45137 0.46276 0.46667 0.47996 0.48513 0.50760 0.52991 0.54155 0.55143 0.56770 0.57101 0.59070 0.60985 0.61679 0.62827 0.63141 0.63953 0.66130 0.67506 0.68447 0.71111 0.71766 0.72649 0.74712 0.76029 0.78596 0.80040 0.84774 0.85908 0.87635 0.89401 0.89965 0.91922 0.93504 0.93940 0.95466 0.98819 1.00642 1.01457 1.02835 1.06212 1.07296 1.08774 1.09253 1.12027 1.13540 1.16634 1.21039 1.23642 1.24612 1.28436 1.30635 1.36062 1.38771 1.45500 1.48430 1.50231 1.57343 22.30735 22.37731 22.45349 22.56224 22.56995 22.58160 22.63525 22.66618 22.67861 22.70934 22.79149 31.45668 31.47934 31.53448 31.55909 31.57274 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.515602 -0.114858 -0.062049 -0.621047 -0.593064 0.414558 0.481086 0.213760 -0.520199 -0.462441 -0.453595 -0.185432 0.146350 -0.815853 -0.389704 0.000295 0.293703 0.257109 0.221862 0.230656 0.220185 0.228215 0.231386 0.222582 0.248644 0.347276 0.323336 0.324307 0.328534 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N C C C C C C C C C C C -0.221899 -0.114858 -0.062049 0.049565 0.059776 0.414558 0.481086 0.213760 -0.263090 -0.240579 -0.222939 0.034753 0.146350 -0.133669 -0.141060 0.000295 0.00000 8.91248748e-02 1.20440377e-01 7.21032126e-01 2.38307314e+02 -1.10035649e+01 1.40456653e+02 1.57817354e+01 4.93783841e+00 1.06962614e+02 -9.5388 -0.0008 -0.0006 -0.0005 7.8599 10.3990 17.2677 27.7728 45.2390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4148 27.6782 45.0670 57.4257 118.6117 188.9987 208.8479 215.2027 243.3612 296.4413 302.3287 341.1496 371.3266 378.4521 431.7529 438.5426 450.9644 476.4698 490.8991 516.0072 530.1637 532.2926 545.7430 563.8770 580.8425 620.0885 694.6708 699.2984 728.4812 758.2416 777.3488 780.2745 815.1700 864.0129 885.3440 910.0578 927.3232 938.5585 963.0939 982.4769 982.9043 1013.0387 1046.2896 1094.4995 1130.8828 1170.5108 1178.2347 1232.0934 1285.7515 1288.5508 1301.4590 1311.5648 1321.4081 1386.0703 1395.0966 1421.9558 1453.6831 1457.0889 1473.3290 1478.1052 1481.6883 1501.7415 1532.5795 1574.0127 1598.8900 1603.0436 1614.1723 1626.9577 2974.2860 3055.4592 3085.3214 3110.3403 3123.4854 3128.3608 3135.7938 3151.9161 3537.1929 3545.0931 3565.3536 3699.4738 3725.7046 1.0330 5.0058 3.9789 4.7004 4.9187 4.2043 3.0995 5.4633 4.2895 4.4137 3.1841 3.4034 2.9210 1.2275 1.4739 2.2541 1.9629 1.5052 2.6808 4.6889 1.1513 1.2867 3.8158 3.9336 6.1455 5.7826 2.2322 5.9075 6.6377 6.0335 1.8941 4.4563 5.7527 1.3228 1.4244 3.3160 1.5577 2.1587 1.3273 5.7430 1.7076 1.6655 1.5577 1.6119 2.0827 1.9532 1.0783 3.4210 1.5157 2.9122 2.1282 2.4576 2.4745 5.7303 1.2242 2.7607 2.0128 2.8701 1.0614 3.0789 1.4065 2.5484 2.9525 3.2410 4.1802 1.8618 2.5850 2.6995 1.0385 1.0951 1.0997 1.0870 1.0927 1.0904 1.0908 1.0990 1.0757 1.0442 1.0439 1.1053 1.1059 0.0002 0.0023 0.0048 0.0091 0.0408 0.0885 0.0797 0.1491 0.1497 0.2285 0.1715 0.2334 0.2373 0.1036 0.1619 0.2554 0.2352 0.2013 0.3806 0.7356 0.1907 0.2148 0.6696 0.7369 1.2216 1.3100 0.6347 1.7021 2.0754 2.0438 0.6743 1.5985 2.2523 0.5818 0.6578 1.6181 0.7892 1.1204 0.7254 3.2661 0.9720 1.0071 1.0047 1.1377 1.5693 1.5767 0.8820 3.0598 1.4763 2.8489 2.1239 2.4908 2.5457 6.4863 1.4039 3.2888 2.5061 3.5901 1.3574 3.9633 1.8193 3.3861 4.0859 4.7310 6.2963 2.8189 3.9684 4.2101 5.4129 6.0234 6.1675 6.1957 6.2810 6.2873 6.3198 6.4328 7.9298 7.7323 7.8184 8.9127 9.0448 0.4139 1.1042 0.3077 1.2734 1.5029 7.5517 4.0735 9.1542 1.2786 2.6786 4.9379 10.0987 3.5011 30.5196 256.3651 31.8745 16.7018 268.9871 41.9403 1.9616 26.0114 40.5072 7.5016 1.6609 3.0421 2.3281 18.0296 7.9980 1.8008 2.0429 46.8001 52.1014 4.3618 0.1868 6.6273 4.4874 5.9827 10.2736 0.7886 6.2776 3.9170 10.1234 14.3665 6.3622 12.4576 3.0851 8.5391 8.7090 10.1172 21.3205 36.3854 60.5254 7.4483 34.7638 15.1330 26.8210 80.3352 86.5677 11.8818 387.3847 16.3749 209.1635 96.2202 10.1566 18.3994 666.7491 230.2674 177.1015 33.8266 22.7641 21.1863 8.6333 19.2766 21.4905 17.0520 26.9831 25.9234 77.5106 127.2597 52.6100 46.2829 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 -0.01 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