Gaussian 09 GINC-KIMIK2157 CBGUSER 000113408 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.13379999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s3;s4;s9;s10;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3910.inp" -scrdir="/scratch/" chk=000113408.chk nprocshared=12 mem=21GB #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 000113408 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 9 9 10 10 11 11 12 13 13 13 14 14 14 5 7 6 8 7 13 17 8 14 18 6 9 10 8 11 15 12 16 12 19 20 21 22 23 24 25 26 1.3446 1.3452 1.3446 1.3451 1.4127 1.429 1.0144 1.4125 1.429 1.0134 1.4069 1.3928 1.393 1.3695 1.3938 1.0882 1.3938 1.0882 1.3869 1.0857 1.0857 1.0948 1.0948 1.0944 1.0948 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 7 13 8 8 14 1 1 6 2 2 5 1 1 3 2 2 4 5 5 11 6 6 12 9 9 12 10 10 11 3 3 3 21 21 22 4 4 4 24 24 25 1 2 3 3 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 13 13 13 14 14 14 14 14 14 7 8 13 17 17 14 18 18 6 9 9 5 10 10 3 8 8 4 7 7 11 15 15 12 16 16 12 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.7593 117.7505 122.8186 116.4678 117.52 122.8216 117.7498 119.3048 120.6549 120.2385 119.1065 120.6737 120.2235 119.1028 118.4965 121.5813 119.9222 118.4916 121.5802 119.9282 121.3416 119.8741 118.7843 121.3359 119.8787 118.7854 119.5544 120.1481 120.2976 119.5588 120.1501 120.2911 111.1997 111.2247 109.893 108.9549 107.6502 107.7902 111.0934 111.2371 109.9302 108.8832 107.8197 107.7557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 6 6 13 13 17 17 7 7 7 17 17 17 14 14 18 18 8 8 8 18 18 18 1 1 9 9 1 1 6 6 2 2 5 5 1 1 3 3 5 5 15 15 6 6 16 16 9 9 19 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 7 7 6 6 8 8 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 6 9 3 8 5 10 4 7 1 8 1 8 21 22 23 21 22 23 2 7 2 7 24 25 26 24 25 26 2 10 2 10 11 15 11 15 12 16 12 16 2 4 2 4 12 19 12 19 11 20 11 20 10 20 10 20 -0.0089 -179.994 179.9985 0.0015 -0.0168 179.9876 -179.9715 0.0095 -0.0793 179.9178 -159.3527 20.6443 60.449 -61.1783 179.5403 -140.4814 97.8913 -21.3901 29.8986 -150.0827 -146.0244 33.9943 57.1052 -64.3654 176.3643 -127.0325 111.497 -7.7733 0.0171 -179.9873 -179.9977 -0.002 179.999 -0.0095 0.0137 -179.9949 179.991 -0.0093 -0.0047 179.995 -0.0018 179.9789 -179.9988 -0.0181 -0.0186 179.9976 179.9899 0.0061 -0.0002 179.9974 -179.9998 -0.0023 0.0116 -179.9859 179.9953 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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= 5487 LenP2D= 18825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.99D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00775 0.01291 0.01335 0.01612 0.01807 0.02074 0.02157 0.02174 0.02176 0.02180 0.02183 0.02210 0.02211 0.02232 0.02261 0.02325 0.02646 0.02834 0.07471 0.07530 0.07821 0.07856 0.14582 0.14742 0.15658 0.15905 0.15990 0.15999 0.16000 0.16001 0.16009 0.16043 0.16050 0.16482 0.21998 0.22086 0.22402 0.22603 0.24462 0.24680 0.24957 0.25007 0.25043 0.30397 0.34233 0.34262 0.34269 0.34306 0.34325 0.34571 0.35022 0.35051 0.35314 0.35382 0.38291 0.40697 0.41191 0.42579 0.43432 0.44685 0.45109 0.45377 0.45398 0.46729 0.46984 0.47624 0.50907 0.51705 0.52392 0.56114 0.57750 RFO step: Lambda=-8.89530054D-08. 1 2 3 0.00159608 0.00000152 0.00000000 0.00000128 0.00000071 0.00000071 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 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 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 2.64020 2.53112 2.64022 2.53103 2.63651 2.77872 1.93223 2.63656 2.77876 1.93220 2.73252 2.69186 2.69181 2.78486 2.65030 2.06896 2.65027 2.06896 2.69820 2.07062 2.07060 2.08175 2.09383 2.08478 2.08183 2.09376 2.08477 2.04823 2.04823 2.10010 2.02583 2.04440 2.09992 2.02588 2.04441 2.10924 2.08867 2.08464 2.10918 2.08854 2.08484 2.09155 2.12271 2.06875 2.09144 2.12281 2.06875 2.09730 2.06031 2.12553 2.09728 2.06023 2.12562 2.10118 2.09333 2.08867 2.10106 2.09343 2.08869 1.90914 1.96027 1.90256 1.87060 1.90814 1.91250 1.90953 1.96006 1.90245 1.87063 1.90801 1.91251 -0.03988 3.14013 3.10884 -0.05354 -0.03964 3.14027 3.10869 -0.05378 -0.00665 -3.12810 -2.64181 0.51993 0.94122 -1.13348 3.02678 -2.71200 1.49649 -0.62644 -0.00688 -3.12824 -2.64181 0.52002 0.94778 -1.12709 3.03336 -2.70566 1.50265 -0.62009 0.09074 -3.08909 -3.08918 0.01418 3.09436 -0.03693 -0.00937 -3.14065 3.09434 -0.03680 -0.00948 -3.14061 0.10628 -3.05593 -3.05583 0.06514 -0.00019 -3.13823 3.13070 -0.00735 -0.00009 -3.13807 3.13065 -0.00733 0.00505 -3.14014 -3.14008 -0.00209 0.00006 -0.00002 0.00004 0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00005 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 -0.00009 -0.00005 0.00000 -0.00014 -0.00007 -0.00010 -0.00010 0.00000 -0.00003 -0.00021 -0.00005 -0.00002 0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 -0.00004 0.00009 0.00005 0.00026 0.00043 0.00007 0.00044 0.00011 0.00014 -0.00004 -0.00002 0.00006 0.00001 -0.00001 0.00000 0.00003 -0.00006 0.00004 0.00013 -0.00012 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00007 -0.00006 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00004 0.00009 0.00000 -0.00017 0.00002 -0.00007 0.00008 0.00002 0.00003 -0.00008 -0.00013 -0.00012 -0.00078 -0.00045 -0.00027 -0.00011 -0.00014 -0.00031 0.00058 0.00027 -0.00102 -0.00133 -0.00144 -0.00158 -0.00140 0.00028 0.00014 0.00031 0.00006 0.00022 -0.00137 -0.00121 -0.00204 -0.00204 -0.00195 -0.00061 -0.00060 -0.00051 0.00051 0.00035 0.00050 0.00034 -0.00025 -0.00018 -0.00024 -0.00017 -0.00040 -0.00028 -0.00024 -0.00012 0.00070 0.00054 0.00102 0.00086 0.00002 0.00002 -0.00004 -0.00004 0.00003 0.00005 -0.00009 -0.00007 0.00008 0.00006 0.00008 0.00006 0.00017 0.00000 0.00013 -0.00001 0.00012 -0.00008 0.00004 0.00000 -0.00015 -0.00001 0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00000 0.00006 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00005 0.00002 0.00000 -0.00002 -0.00004 -0.00018 0.00021 -0.00022 -0.00005 0.00015 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00010 -0.00004 -0.00006 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00001 0.00005 -0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00004 0.00008 0.00000 -0.00002 -0.00002 0.00000 -0.00017 0.00024 -0.00005 -0.00001 -0.00001 -0.00001 -0.00036 -0.00011 -0.00006 -0.00046 -0.00020 -0.00004 -0.00094 -0.00062 -0.00043 -0.00004 -0.00049 -0.00010 -0.00031 -0.00031 -0.00036 -0.00036 -0.00036 -0.00041 -0.00019 -0.00050 0.00000 -0.00031 -0.00123 -0.00126 -0.00137 -0.00149 -0.00152 -0.00162 0.00072 0.00056 0.00048 0.00032 -0.00050 -0.00034 -0.00026 -0.00010 -0.00030 -0.00032 -0.00014 -0.00015 0.00101 0.00132 0.00061 0.00093 0.00001 -0.00002 -0.00015 -0.00018 -0.00011 -0.00014 -0.00009 -0.00013 0.00017 0.00021 0.00021 0.00024 0.00010 -0.00009 0.00007 -0.00001 -0.00002 -0.00015 -0.00006 -0.00011 -0.00015 -0.00004 -0.00017 -0.00008 -0.00005 0.00012 0.00006 -0.00001 0.00006 -0.00001 -0.00007 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00008 0.00006 -0.00002 0.00008 0.00003 0.00022 0.00025 0.00028 0.00022 0.00006 0.00029 -0.00008 0.00002 0.00005 -0.00002 0.00002 -0.00001 0.00013 -0.00011 -0.00002 0.00011 -0.00009 -0.00001 0.00000 0.00008 -0.00008 0.00000 0.00011 -0.00012 -0.00005 0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00009 0.00004 0.00007 -0.00003 -0.00017 -0.00015 0.00017 0.00003 0.00001 0.00003 -0.00009 -0.00048 -0.00023 -0.00083 -0.00091 -0.00047 -0.00014 -0.00108 -0.00093 0.00015 0.00023 -0.00151 -0.00143 -0.00174 -0.00189 -0.00176 -0.00008 -0.00022 -0.00010 -0.00013 -0.00028 -0.00137 -0.00152 -0.00328 -0.00330 -0.00332 -0.00209 -0.00211 -0.00213 0.00124 0.00091 0.00099 0.00066 -0.00074 -0.00053 -0.00049 -0.00028 -0.00070 -0.00060 -0.00037 -0.00027 0.00171 0.00186 0.00163 0.00179 0.00004 0.00000 -0.00019 -0.00022 -0.00008 -0.00009 -0.00019 -0.00020 0.00026 0.00027 0.00029 0.00030 2.64030 2.53103 2.64029 2.53102 2.63649 2.77857 1.93217 2.63645 2.77861 1.93216 2.73234 2.69178 2.69176 2.78499 2.65037 2.06895 2.65033 2.06895 2.69813 2.07060 2.07059 2.08171 2.09384 2.08478 2.08175 2.09382 2.08475 2.04831 2.04827 2.10033 2.02607 2.04469 2.10014 2.02594 2.04470 2.10917 2.08869 2.08469 2.10916 2.08856 2.08483 2.09168 2.12261 2.06872 2.09155 2.12271 2.06874 2.09730 2.06039 2.12544 2.09729 2.06035 2.12550 2.10113 2.09334 2.08870 2.10105 2.09341 2.08872 1.90913 1.96036 1.90259 1.87067 1.90811 1.91233 1.90938 1.96023 1.90248 1.87065 1.90804 1.91242 -0.04036 3.13989 3.10801 -0.05445 -0.04012 3.14012 3.10761 -0.05470 -0.00650 -3.12787 -2.64332 0.51850 0.93948 -1.13537 3.02502 -2.71208 1.49626 -0.62654 -0.00701 -3.12852 -2.64318 0.51850 0.94450 -1.13039 3.03004 -2.70775 1.50053 -0.62222 0.09197 -3.08818 -3.08819 0.01484 3.09362 -0.03745 -0.00986 -3.14093 3.09364 -0.03739 -0.00985 -3.14088 0.10799 -3.05406 -3.05420 0.06693 -0.00016 -3.13823 3.13051 -0.00757 -0.00017 -3.13816 3.13046 -0.00753 0.00531 -3.13987 -3.13979 -0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000015 0.007024 0.001596 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.946780e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 7 9 9 10 10 11 11 12 13 13 13 14 14 14 5 7 6 8 7 13 17 8 14 18 6 9 10 8 11 15 12 16 12 19 20 21 22 23 24 25 26 1.3971 1.3394 1.3971 1.3394 1.3952 1.4704 1.0225 1.3952 1.4705 1.0225 1.446 1.4245 1.4244 1.4737 1.4025 1.0948 1.4025 1.0948 1.4278 1.0957 1.0957 1.1016 1.108 1.1032 1.1017 1.108 1.1032 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 6 7 7 13 8 8 14 1 1 6 2 2 5 1 1 3 2 2 4 5 5 11 6 6 12 9 9 12 10 10 11 3 3 3 21 21 22 4 4 4 24 24 25 1 2 3 3 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 13 13 13 14 14 14 14 14 14 7 8 13 17 17 14 18 18 6 9 9 5 10 10 3 8 8 4 7 7 11 15 15 12 16 16 12 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.3548 117.3551 120.3269 116.0713 117.1356 120.3166 116.0744 117.1362 120.8508 119.6722 119.4409 120.847 119.6646 119.4524 119.8369 121.6223 118.5304 119.8309 121.628 118.5307 120.1664 118.0472 121.7836 120.1655 118.0427 121.789 120.3886 119.9392 119.6719 120.3817 119.9448 119.6732 109.3856 112.3153 109.0084 107.1774 109.3283 109.578 109.4082 112.3034 109.0026 107.1793 109.321 109.5789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 8 8 6 6 13 13 17 17 7 7 7 17 17 17 14 14 18 18 8 8 8 18 18 18 1 1 9 9 1 1 6 6 2 2 5 5 1 1 3 3 5 5 15 15 6 6 16 16 9 9 19 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 7 7 6 6 8 8 7 7 7 7 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 6 9 3 8 5 10 4 7 1 8 1 8 21 22 23 21 22 23 2 7 2 7 24 25 26 24 25 26 2 10 2 10 11 15 11 15 12 16 12 16 2 4 2 4 12 19 12 19 11 20 11 20 10 20 10 -2.2848 179.9161 178.1233 -3.0676 -2.2714 179.9239 178.115 -3.0813 -0.381 -179.2269 -151.3645 29.7897 53.9281 -64.9436 173.4217 -155.386 85.7423 -35.8924 -0.3943 -179.235 -151.3643 29.795 54.3039 -64.5777 173.7984 -155.0231 86.0954 -35.5285 5.1988 -176.9919 -176.997 0.8123 177.2936 -2.1157 -0.5368 -179.9461 177.2926 -2.1083 -0.5429 -179.9438 6.0894 -175.0918 -175.0864 3.7324 -0.011 -179.8076 179.3756 -0.4209 -0.0049 -179.7981 179.373 -0.4202 0.2895 -179.9167 -179.9134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s3;s4;s9;s10;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.778395 0.000000 2.370327 3.652243 0.000000 3.652212 2.370118 2.778873 0.000000 1.344552 2.391116 3.592990 4.101070 0.000000 2.390863 1.344586 4.100975 3.592759 1.406915 0.000000 1.345187 2.369448 1.412669 2.408509 2.302642 2.688496 0.000000 2.369496 1.345148 2.408553 1.412535 2.688725 2.302531 1.369467 0.000000 2.373622 3.648029 4.743943 5.493519 1.392847 2.413687 3.587784 4.081021 0.000000 3.647937 2.373579 5.493550 4.743691 2.413745 1.392968 4.080919 3.587704 2.761954 0.000000 3.652887 4.146955 5.996865 6.309881 2.429441 2.802451 4.731993 4.928611 1.393786 2.402782 0.000000 4.146860 3.652876 6.309957 5.996652 2.802388 2.429503 4.928533 4.731947 2.402704 1.393813 1.386879 0.000000 2.829013 4.863559 1.428994 4.206663 4.173547 5.034153 2.495164 3.733664 5.025538 6.388557 6.391474 6.975866 0.000000 4.823007 2.894864 4.114106 1.429020 5.032465 4.217697 3.682440 2.495107 6.387539 5.099662 7.002337 6.450087 5.527532 0.000000 2.621080 4.537679 4.879557 6.126279 2.152714 3.403207 3.959154 4.736847 1.088215 3.850098 2.141848 3.381720 4.843282 7.138754 0.000000 4.537535 2.620986 6.126234 4.879253 3.403241 2.152822 4.736689 3.959020 3.850036 1.088154 3.381730 2.141833 7.160523 4.950890 4.938125 0.000000 3.242560 3.923688 1.014377 2.431334 4.357930 4.632704 2.074112 2.589971 5.591474 6.009653 6.782132 6.959380 2.100125 3.628665 5.805650 6.509950 0.000000 3.973649 3.215785 2.544662 1.013353 4.651369 4.344558 2.653407 2.086885 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22.60367 22.68532 22.69572 22.70126 22.81818 31.49030 31.53572 31.57633 31.61127 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02021 -14.01563 -13.98832 -13.98635 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.15960 0.83039 0.87652 0.73909 0.93007 1.16610 0.87638 -0.16842 0.29084 0.29542 1.15963 0.83036 0.87896 0.74166 0.93217 1.16956 0.86361 -0.16510 0.29469 0.28558 1.15908 0.83122 0.81641 0.72035 0.96535 0.95951 1.19996 0.16523 0.08645 0.48543 1.15903 0.83131 0.80964 0.71650 0.97983 1.00116 1.15750 0.19450 0.16350 0.41596 1.17424 0.81389 0.77172 0.28435 0.91457 0.92810 0.80929 -0.08281 0.09858 0.21086 1.17423 0.81389 0.77088 0.28584 0.91417 0.92710 0.81340 -0.08633 0.10352 0.21406 1.17427 0.81409 0.77341 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-1.3663 0.0510 -2173.3577 -1264.5284 -111.6339 -5.3100 18.5652 6.0932 1.1542 1.9242 0.1413 -545.5532 -484.9482 -244.1103 -12.5058 -3.4910 -2.1420 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 0 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s3;s4;s9;s10;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.880877 0.000000 2.366444 3.697016 0.000000 3.697049 2.366349 2.807586 0.000000 1.397132 2.472780 3.628365 4.147354 0.000000 2.472816 1.397144 4.147418 3.628317 1.445985 0.000000 1.339412 2.456781 1.395182 2.466263 2.337896 2.755010 0.000000 2.456757 1.339362 2.466239 1.395205 2.754920 2.337867 1.473687 0.000000 2.439572 3.760811 4.805497 5.570581 1.424470 2.478878 3.643909 4.178136 0.000000 3.760901 2.439465 5.570625 4.805296 2.479001 1.424444 4.178208 3.643788 2.846602 0.000000 3.720452 4.236702 6.053115 6.373359 2.450285 2.840380 4.787873 5.001854 1.402480 2.455835 0.000000 4.236888 3.720357 6.373533 6.052965 2.840578 2.450236 5.002012 4.787792 2.455935 1.402463 1.427827 0.000000 2.806120 4.940242 1.470434 4.276797 4.202761 5.093071 2.486056 3.827240 5.065130 6.475962 6.433966 7.040025 0.000000 4.940139 2.805784 4.276831 1.470457 5.092787 4.202431 3.827202 2.485967 6.475625 5.064544 7.039482 6.433398 5.745911 0.000000 2.642831 4.634528 4.908741 6.176157 2.166662 3.460560 3.974104 4.815413 1.094847 3.941193 2.187047 3.460243 4.842133 7.228734 0.000000 4.634511 2.642579 6.176011 4.908312 3.460611 2.166590 4.815328 3.973817 3.941191 1.094848 3.460202 2.187088 7.228868 4.841280 5.035609 0.000000 3.220492 3.940416 1.022490 2.505777 4.365515 4.645717 2.060566 2.636347 5.622372 6.046460 6.801030 6.980912 2.139895 3.895478 5.806579 6.518221 0.000000 3.940559 3.220425 2.505885 1.022479 4.645722 4.365505 2.636443 2.060612 6.046520 5.622208 6.980824 6.800937 3.895473 2.139913 6.518504 5.806159 2.110670 0.000000 4.604633 5.332229 6.967838 7.453570 3.443838 3.936041 5.763498 6.074975 2.168286 3.442945 1.095723 2.188208 7.197621 8.134393 2.526084 4.362831 7.757716 8.034031 0.000000 5.332409 4.604564 7.453740 6.967678 3.936232 3.443823 6.075133 5.763427 3.443025 2.168324 2.188218 1.095716 8.134937 7.197018 4.362824 2.526242 8.034117 7.757590 2.512683 0.000000 2.698635 5.116765 2.109754 4.748083 4.031966 5.080649 2.740597 4.133085 4.712594 6.406289 6.100034 6.830835 1.101613 6.200756 4.366043 7.235783 2.988042 4.369321 6.786381 7.917224 0.000000 2.886409 5.215911 2.151075 4.837235 4.202497 5.197231 2.862276 4.239308 4.900765 6.510110 6.259027 6.955552 1.108009 6.280599 4.584480 7.317082 2.701483 4.627827 6.951269 8.032587 1.778256 0.000000 3.882937 5.788008 2.106180 4.730464 5.277544 6.089767 3.384710 4.569708 6.163442 7.493688 7.532657 8.114972 1.103218 6.161398 5.915978 8.193973 2.377037 4.155457 8.294135 9.210228 1.798648 1.806651 0.000000 5.119476 2.703288 4.748309 2.110093 5.084518 4.036689 4.134943 2.743265 6.410363 4.717708 6.835375 6.105039 6.200966 1.101658 7.239586 4.371193 4.368145 2.987476 7.921787 6.791551 6.711266 6.567006 6.705678 0.000000 5.212952 2.881093 4.836983 2.150920 5.192731 4.196963 4.237331 2.859459 6.505247 4.894193 6.949712 6.252577 6.280363 1.107970 7.312910 4.577270 4.628206 2.703443 8.026724 6.944530 6.566539 6.890911 6.745547 1.778283 0.000000 5.788152 3.883073 4.730677 2.106123 6.089805 5.277695 4.569903 3.384883 7.493668 6.163414 8.114826 7.532587 6.161508 1.103214 8.194094 5.915760 4.156350 2.375482 9.210063 8.294058 6.705576 6.745887 6.397321 1.798600 1.806625 0.000000 1.0457474 0.5379127 0.3574521 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= 159 159 160 160 160 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 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= 5473 LenP2D= 18690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.53D-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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -606.212125641595 -606.225242915470 -0.013117273875 -606.378756847044 -0.153513931574 -606.368610841893 0.010146005151 -606.446448470903 -0.077837629010 -606.451582554420 -0.005134083517 -606.452371259878 -0.000788705459 -606.452521392807 -0.000150132928 -606.452524100978 -0.000002708171 -606.452348680993 0.000175419985 -606.452348255860 0.000000425133 -606.452349085491 -0.000000829630 -606.452349243300 -0.000000157809 -606.452349284545 -0.000000041245 -606.452349286210 -0.000000001665 -606.452349286295 -0.000000000085 -606.452349286318 -0.000000000023 -606.452349286317 0.000000000001 -606.452349286 18 6.045252007367e+02 -3.127098785763e+03 1.058571436579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885437. IVT= 102242 IEndB= 102242 NGot= 2818572288 MDV= 2726932832 LenX= 2726932832 LenY= 2726905495 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. 1.52301650e+00 2.65990976e-02 -1.22869179e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.032176329 0.024973326 -0.000656672 0.033303944 -0.022930933 -0.000963031 -0.011116896 -0.027922121 0.004687701 -0.007613720 0.028393969 -0.001042025 -0.010164968 0.007879967 0.002415409 -0.011656815 -0.007734089 -0.003372644 0.016011483 0.081588187 -0.002696047 0.011442315 -0.080788285 0.009470119 -0.024464930 0.021412789 -0.001853218 -0.024581313 -0.021156170 0.000236631 -0.000149180 0.025114026 -0.001629547 -0.000660790 -0.025413342 0.001810476 0.000427454 0.015781307 -0.001181725 0.000300615 -0.017304587 0.001893342 0.004230390 0.004633213 -0.000082255 0.004207850 -0.004710622 0.000283905 0.002333753 -0.004162840 -0.002305593 0.002913380 0.002381511 0.002755062 -0.005218137 0.004204046 -0.000408046 -0.005227764 -0.004181764 0.000205163 -0.005147485 0.003140354 0.002478324 -0.005895823 0.006533728 -0.005185028 0.006786886 0.000318224 0.000713150 -0.003566270 -0.002019655 -0.006786237 -0.005107432 -0.007080823 0.000520467 0.006437127 -0.000949416 0.000692317 0.081588187 0.017422204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -606.477403918263 -606.477430466667 -0.000026548403 -606.477429949585 0.000000517082 -606.477430665790 -0.000000716205 -606.477430691792 -0.000000026002 -606.477430704059 -0.000000012266 -606.477430704415 -0.000000000356 -606.477430704474 -0.000000000059 -606.477430704464 0.000000000010 -606.477430704 9 6.035102060037e+02 -3.100321560561e+03 1.045843029019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885437. IVT= 102242 IEndB= 102242 NGot= 2818572288 MDV= 2726932832 LenX= 2726932832 LenY= 2726905495 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.027371 -14.027360 -13.989832 -13.989825 -9.976978 -9.976835 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0.631126 0.633303 0.649960 0.666121 0.695008 0.741979 0.749237 0.757969 0.759001 0.759285 0.849104 0.863792 0.868377 0.899053 0.905498 0.945906 0.948824 0.970759 0.996565 1.010778 1.054612 1.063755 1.072516 1.075325 1.085369 1.094168 1.140193 1.155191 1.192342 1.199062 1.214545 1.266222 1.297240 1.411456 1.465238 1.510356 1.512757 1.593133 22.293546 22.407050 22.543133 22.550655 22.561463 22.589514 22.645273 22.670888 22.682286 22.784073 31.487617 31.524973 31.573150 31.599367 22.046339 22.046980 22.045325 22.045739 15.957576 15.953553 15.955277 15.953415 15.958265 15.958492 15.956309 15.956044 15.953270 15.955796 1.787662 1.953795 1.828280 2.089806 1.558208 1.644133 1.665321 1.594646 1.590316 1.653695 1.671734 1.468568 1.358573 1.557166 1.465221 1.435035 1.341588 1.627044 1.337943 1.201640 1.308173 1.333534 1.235421 1.065692 1.131152 1.162975 1.289434 1.298727 1.370427 1.398210 1.274912 1.436976 1.906678 1.823038 1.551712 1.595289 1.771937 1.591581 1.558606 1.418763 1.819057 1.202093 1.399262 1.382812 1.331749 1.139205 1.334335 1.856265 1.147030 1.184807 1.208169 1.246478 1.105582 1.199233 1.338393 1.649733 1.813114 1.887780 1.814546 1.362741 1.414793 1.450013 1.551511 1.448344 1.260172 1.571130 1.671465 1.415038 1.312455 1.963265 1.931730 1.922197 1.369690 1.448894 2.110925 2.629908 1.600994 2.017530 2.028318 1.435255 1.914803 2.155336 1.543544 1.557290 2.140776 1.926140 2.260966 2.413947 2.577831 2.067784 1.681059 1.691653 3.261007 2.035420 2.059080 2.160885 2.069207 2.069391 2.022912 3.090582 2.738600 2.240224 3.042262 2.111477 2.528008 2.190668 2.188074 2.243483 2.664330 2.910416 2.594556 2.927539 2.941661 2.965180 2.876188 2.778690 2.570196 2.858168 2.866689 2.583906 2.523250 2.683673 2.593417 2.822144 2.616955 2.808184 2.933974 2.731345 2.625634 2.689571 2.672374 3.852000 3.363440 3.506861 4.082504 4.229882 57.413221 57.415168 57.392944 57.392286 57.412783 57.401515 57.388046 57.399579 57.396861 57.381461 80.072436 80.069198 80.069563 80.067741 6.035102060037D+02 PT1748.400S Tue Aug 8 18:52:52 2017 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 N N N N C C C C C C C C C C H H H H H H H H H H H H 0.004016 0.008882 -0.388984 -0.428910 0.077209 0.069245 0.059972 0.076891 -0.350100 -0.347503 -0.235219 -0.237889 -0.634782 -0.628648 0.253277 0.253499 0.287815 0.296271 0.234241 0.234280 0.250798 0.241398 0.206514 0.235215 0.254881 0.207631 0.00000 -9.97683 -9.92901 -9.92880 -9.92590 -9.92590 -9.89669 -9.89642 -9.89285 -9.89282 -0.91143 -0.86494 -0.84563 -0.80076 -0.75408 -0.68304 -0.66592 -0.64304 -0.62789 -0.57017 -0.56535 -0.53659 -0.50552 -0.49676 -0.47168 -0.42726 -0.42258 -0.41934 -0.40004 -0.39889 -0.38616 -0.38154 -0.36995 -0.36381 -0.35246 -0.35033 -0.31376 -0.30866 -0.30645 -0.29696 -0.24912 -0.23486 -0.23205 -0.19194 -0.19017 -0.17497 -0.06792 -0.02968 -0.01020 0.03075 0.05878 0.08324 0.09094 0.10095 0.11826 0.12414 0.13347 0.14234 0.14548 0.15565 0.16438 0.16466 0.16837 0.18089 0.18462 0.18676 0.21010 0.22112 0.22600 0.23981 0.24131 0.24525 0.25954 0.26770 0.27101 0.27794 0.28048 0.28074 0.30937 0.32043 0.33185 0.34322 0.34502 0.34962 0.36760 0.37208 0.37368 0.37931 0.38392 0.39727 0.39965 0.41260 0.42759 0.43495 0.43976 0.44332 0.45102 0.47094 0.48615 0.50104 0.52376 0.53261 0.54557 0.56570 0.57719 0.60041 0.61629 0.62833 0.63113 0.63330 0.64996 0.66612 0.69501 0.74198 0.74924 0.75797 0.75900 0.75929 0.84910 0.86379 0.86838 0.89905 0.90550 0.94591 0.94882 0.97076 0.99657 1.01078 1.05461 1.06376 1.07252 1.07533 1.08537 1.09417 1.14019 1.15519 1.19234 1.19906 1.21454 1.26622 1.29724 1.41146 1.46524 1.51036 1.51276 1.59313 22.29355 22.40705 22.54313 22.55066 22.56146 22.58951 22.64527 22.67089 22.68229 22.78407 31.48762 31.52497 31.57315 31.59937 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.02737 -14.02736 -13.98983 -13.98983 -9.97698 -9.97683 -9.92901 -9.92880 -9.92590 -9.92590 -9.89669 -9.89642 -9.89285 -9.89282 -0.91143 -0.86494 -0.84563 -0.80076 -0.75408 -0.68304 -0.66592 -0.64304 -0.62789 -0.57017 -0.56535 -0.53659 -0.50552 -0.49676 -0.47168 -0.42726 -0.42258 -0.41934 -0.40004 -0.39889 -0.38616 -0.38154 -0.36995 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.15969 0.83035 0.87811 0.76256 0.91556 1.14781 0.87874 -0.13096 0.29103 0.30342 1.15969 0.83035 0.87811 0.76257 0.91578 1.14778 0.87857 -0.13136 0.29072 0.30387 1.15915 0.83116 0.81889 0.74188 0.98205 0.95608 1.16669 0.18075 0.12050 0.44707 1.15915 0.83116 0.81890 0.74187 0.98046 0.95667 1.16766 0.17846 0.12130 0.44851 1.17435 0.81397 0.76500 0.36345 0.88784 0.90056 0.80191 -0.07657 0.05529 0.22234 1.17435 0.81397 0.76500 0.36345 0.88690 0.90159 0.80183 -0.07531 0.05362 0.22275 1.17434 0.81415 0.77263 0.28565 0.86228 0.89380 0.81282 -0.05923 0.17580 0.20535 1.17434 0.81415 0.77263 0.28571 0.86187 0.89435 0.81272 -0.06078 0.17747 0.20547 1.17439 0.81405 0.75412 0.54727 0.91058 0.94147 0.76245 0.01996 0.17540 0.24123 1.17439 0.81405 0.75413 0.54725 0.91080 0.94126 0.76245 0.01921 0.17617 0.24120 1.17441 0.81417 0.75466 0.52898 0.93346 0.91059 0.76039 0.10811 -0.00442 0.25204 1.17441 0.81417 0.75466 0.52899 0.93324 0.91084 0.76038 0.10647 -0.00261 0.25191 1.17426 0.81442 0.73532 0.69115 0.95619 0.76153 0.96464 0.20027 0.08285 0.23632 1.17426 0.81442 0.73533 0.69109 0.95581 0.76190 0.96460 0.20031 0.08286 0.23632 0.51332 0.23693 0.51332 0.23692 0.49683 0.20637 0.49683 0.20637 0.51613 0.25842 0.51613 0.25841 0.50862 0.23249 0.50900 0.25324 0.51270 0.27938 0.50866 0.23269 0.50897 0.25301 0.51270 0.27951 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 N N N N C C C C C C C C C C H H H H H H H H H H H H -0.036287 -0.036065 -0.404214 -0.404140 0.091856 0.091843 0.062399 0.062070 -0.340918 -0.340903 -0.232404 -0.232456 -0.616945 -0.616901 0.249747 0.249767 0.296803 0.296806 0.225450 0.225466 0.258895 0.237762 0.207920 0.258653 0.238016 0.207781 0.00000 1.59195091e+00 9.12561232e-03 -5.32652456e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0463 0.0232 -0.0135 4.0464 -60.2325 -77.3639 -86.2701 0.1188 -0.2979 -0.6439 14.3897 -2.7417 -11.6479 0.1188 -0.2979 -0.6439 12.4252 -1.2083 13.2398 7.7716 -0.4197 3.1393 0.1845 -0.3833 3.8642 -6.3868 -2216.9580 -1325.7139 -110.9060 -3.3026 2.4926 -1.9525 -11.4282 5.1370 -22.4408 -556.9725 -492.4520 -254.9141 -15.0583 0.5556 -0.6869 0 -606.4774307 6.54E-9 3.063E-5 10.6983528,-2.0384088,-8.659944,0.0883389,-0.2214778,-0.478742 C01 [X(C10H12N4)] 1.5919509 0.0091256 -0.0053265 @ 0.000065848 0.000000928 0.000025329 0.000026557 -0.000015508 -0.000025764 0.000040558 0.000084272 -0.000057072 0.000036881 -0.000076705 0.000060845 -0.000091252 -0.000039732 -0.000000224 -0.000050734 0.000037376 -0.000007745 -0.000046425 0.000008698 -0.000009046 0.000010563 -0.000000209 -0.000000859 0.000069412 -0.000002806 0.000016104 0.000061745 0.000000532 -0.000008238 -0.000036484 -0.000038056 -0.000016931 -0.000029707 0.000041414 0.000014203 -0.000023467 -0.000056716 0.000011618 -0.000024129 0.000059568 -0.000015331 -0.000012643 -0.000003380 0.000004594 -0.000017427 0.000003971 -0.000006797 0.000002535 -0.000028768 0.000022678 -0.000016009 0.000025775 -0.000013611 0.000005854 0.000001714 0.000009021 0.000005139 -0.000002700 -0.000011576 0.000012851 0.000000608 0.000004847 0.000007154 0.000007741 0.000001478 -0.000003816 0.000005076 -0.000000037 0.000004040 0.000004206 0.000007642 0.000008665 -0.000014565 0.000005401 -0.000005711 -0.000002735 -0.000010530 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s3;s4;s9;s10;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000113408 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.13379999999995 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s3;s4;s9;s10;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32023.inp" -scrdir="/scratch/" chk=000113408-Freq.chk nprocshared=12 mem=21GB #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 000113408 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000030 0.013082 0.003678 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.164114e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 844.4908874564 164 384 164 50 50 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 0 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s3;s4;s9;s10;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.880877 0.000000 2.366444 3.697016 0.000000 3.697049 2.366349 2.807586 0.000000 1.397132 2.472780 3.628364 4.147354 0.000000 2.472815 1.397145 4.147418 3.628317 1.445985 0.000000 1.339412 2.456781 1.395181 2.466263 2.337896 2.755011 0.000000 2.456756 1.339361 2.466240 1.395206 2.754919 2.337867 1.473687 0.000000 2.439571 3.760811 4.805496 5.570581 1.424470 2.478878 3.643909 4.178135 0.000000 3.760901 2.439465 5.570625 4.805296 2.479001 1.424443 4.178208 3.643787 2.846601 0.000000 3.720452 4.236703 6.053115 6.373360 2.450285 2.840380 4.787873 5.001854 1.402480 2.455835 0.000000 4.236887 3.720357 6.373533 6.052965 2.840578 2.450236 5.002013 4.787792 2.455935 1.402462 1.427827 0.000000 2.806121 4.940242 1.470435 4.276798 4.202761 5.093072 2.486056 3.827241 5.065130 6.475962 6.433966 7.040026 0.000000 4.940138 2.805783 4.276831 1.470457 5.092786 4.202431 3.827202 2.485967 6.475625 5.064544 7.039482 6.433397 5.745911 0.000000 2.642831 4.634529 4.908741 6.176158 2.166663 3.460560 3.974104 4.815413 1.094847 3.941193 2.187048 3.460243 4.842134 7.228734 0.000000 4.634511 2.642579 6.176011 4.908313 3.460610 2.166589 4.815328 3.973816 3.941190 1.094847 3.460202 2.187087 7.228869 4.841280 5.035609 0.000000 3.220492 3.940417 1.022490 2.505777 4.365515 4.645717 2.060566 2.636349 5.622372 6.046461 6.801031 6.980912 2.139895 3.895478 5.806580 6.518221 0.000000 3.940560 3.220425 2.505885 1.022479 4.645722 4.365505 2.636444 2.060613 6.046520 5.622209 6.980825 6.800937 3.895473 2.139913 6.518504 5.806160 2.110670 0.000000 4.604633 5.332230 6.967838 7.453571 3.443838 3.936041 5.763499 6.074975 2.168286 3.442945 1.095722 2.188208 7.197622 8.134392 2.526085 4.362830 7.757716 8.034031 0.000000 5.332409 4.604565 7.453740 6.967679 3.936232 3.443824 6.075134 5.763427 3.443025 2.168325 2.188218 1.095717 8.134937 7.197018 4.362824 2.526242 8.034118 7.757590 2.512682 0.000000 2.698635 5.116765 2.109754 4.748083 4.031966 5.080649 2.740597 4.133085 4.712593 6.406289 6.100034 6.830835 1.101613 6.200756 4.366042 7.235782 2.988042 4.369321 6.786381 7.917224 0.000000 2.886409 5.215910 2.151075 4.837235 4.202497 5.197230 2.862275 4.239308 4.900764 6.510109 6.259026 6.955551 1.108009 6.280598 4.584480 7.317081 2.701483 4.627827 6.951269 8.032586 1.778256 0.000000 3.882937 5.788008 2.106181 4.730464 5.277544 6.089767 3.384710 4.569708 6.163441 7.493688 7.532657 8.114972 1.103218 6.161398 5.915978 8.193973 2.377037 4.155457 8.294136 9.210229 1.798649 1.806651 0.000000 5.119476 2.703288 4.748309 2.110093 5.084518 4.036689 4.134944 2.743266 6.410363 4.717708 6.835376 6.105039 6.200967 1.101658 7.239587 4.371194 4.368146 2.987477 7.921787 6.791552 6.711266 6.567006 6.705678 0.000000 5.212953 2.881092 4.836983 2.150921 5.192730 4.196963 4.237332 2.859459 6.505246 4.894193 6.949713 6.252577 6.280364 1.107970 7.312910 4.577271 4.628207 2.703444 8.026724 6.944530 6.566539 6.890912 6.745548 1.778283 0.000000 5.788152 3.883073 4.730677 2.106123 6.089804 5.277695 4.569903 3.384884 7.493668 6.163414 8.114827 7.532587 6.161508 1.103215 8.194095 5.915761 4.156351 2.375482 9.210063 8.294058 6.705576 6.745887 6.397321 1.798600 1.806626 0.000000 C10H12N4 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 0 176.13379999999995 AuxInfo=1/0/N:13,14,11,12,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26N2N2NNC3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s1;s2s5;s1s3;s2s4s7;s5;s6;s9;s10s11;s3;s4;s9;s10;s3;s4;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0457474 0.5379127 0.3574521 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= 5473 LenP2D= 18690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.53D-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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -606.245996410493 -606.227705206231 0.018291204263 -606.412685882512 -0.184980676282 -606.399293309762 0.013392572750 -606.469307793337 -0.070014483576 -606.476716859188 -0.007409065851 -606.477463312665 -0.000746453476 -606.477568925520 -0.000105612855 -606.477571037033 -0.000002111513 -606.477424340070 0.000146696963 -606.477424628927 -0.000000288858 -606.477424650966 -0.000000022039 -606.477424741495 -0.000000090528 -606.477424760918 -0.000000019423 -606.477424761580 -0.000000000662 -606.477424761617 -0.000000000037 -606.477424761631 -0.000000000013 -606.477424762 17 6.035102338129e+02 -3.100321628651e+03 1.045843082620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885709. IVT= 102514 IEndB= 102514 NGot= 2818572288 MDV= 2726932560 LenX= 2726932560 LenY= 2726905223 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= 2818571860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 7.04D-15 1.23D-09 XBig12= 8.46D+02 2.37D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.87D+02 2.46D+00. 78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 8.92D-01 1.05D-01. 78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 2.93D-04 2.23D-03. 55 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 4.98D-08 2.97D-05. 7 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 6.11D-12 2.32D-07. 2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.52D-15 4.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 376 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.207 -0.006 148.196 0.009 1.786 64.003 522.740 -0.009 282.494 0.020 8.682 98.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT950.800S Tue Aug 8 18:55:12 2017 -14.02737 -14.02736 -13.98983 -13.98982 -9.97698 -9.97683 -9.92901 -9.92880 -9.92590 -9.92590 -9.89669 -9.89642 -9.89285 -9.89282 -0.91143 -0.86494 -0.84563 -0.80076 -0.75408 -0.68304 -0.66592 -0.64304 -0.62789 -0.57017 -0.56535 -0.53659 -0.50552 -0.49676 -0.47168 -0.42726 -0.42258 -0.41934 -0.40004 -0.39889 -0.38616 -0.38154 -0.36995 -0.36380 -0.35245 -0.35033 -0.31376 -0.30866 -0.30645 -0.29696 -0.24912 -0.23485 -0.23205 -0.19194 -0.19017 -0.17497 -0.06792 -0.02968 -0.01020 0.03075 0.05878 0.08324 0.09094 0.10095 0.11827 0.12414 0.13347 0.14234 0.14548 0.15565 0.16439 0.16466 0.16837 0.18090 0.18462 0.18676 0.21010 0.22113 0.22601 0.23981 0.24131 0.24525 0.25954 0.26770 0.27102 0.27796 0.28048 0.28078 0.30942 0.32042 0.33185 0.34322 0.34500 0.34962 0.36760 0.37209 0.37368 0.37931 0.38394 0.39727 0.39965 0.41261 0.42762 0.43495 0.43977 0.44332 0.45102 0.47095 0.48614 0.50104 0.52375 0.53264 0.54557 0.56570 0.57720 0.60041 0.61629 0.62833 0.63113 0.63330 0.64995 0.66613 0.69501 0.74199 0.74924 0.75800 0.75898 0.75930 0.84910 0.86379 0.86838 0.89907 0.90550 0.94591 0.94882 0.97080 0.99658 1.01076 1.05463 1.06375 1.07252 1.07533 1.08537 1.09417 1.14021 1.15520 1.19234 1.19907 1.21454 1.26622 1.29724 1.41146 1.46524 1.51035 1.51278 1.59312 22.29355 22.40705 22.54313 22.55066 22.56147 22.58951 22.64527 22.67089 22.68229 22.78407 31.48762 31.52497 31.57315 31.59937 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 N N N N C C C C C C C C C C H H H H H H H H H H H H -0.036303 -0.036092 -0.404240 -0.404163 0.091846 0.091814 0.062430 0.062121 -0.340914 -0.340891 -0.232396 -0.232450 -0.616931 -0.616893 0.249750 0.249770 0.296805 0.296804 0.225452 0.225470 0.258899 0.237753 0.207916 0.258658 0.238006 0.207776 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 N N N N C C C C C C C C C C -0.036303 -0.036092 -0.107434 -0.107360 0.091846 0.091814 0.062430 0.062121 -0.091164 -0.091121 -0.006943 -0.006980 0.087638 0.087547 0.00000 1.59197567e+00 1.21642064e-04 -5.79090937e-04 2.35206828e+02 -5.64573102e-03 1.48196425e+02 8.65206322e-03 1.78596074e+00 6.40031969e+01 -5.6737 -0.0002 0.0007 0.0008 4.2895 8.1202 73.1898 90.4960 123.9287 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 73.1853 90.4901 123.9276 131.4457 153.1420 154.0598 172.1952 213.2664 286.3034 336.7338 343.4254 351.1287 426.9035 466.2015 472.5803 484.6330 521.0822 563.9818 592.6031 602.1098 621.2806 686.2571 713.8139 731.1478 767.1626 784.0816 871.5404 885.2281 899.8597 953.8926 982.4426 1014.4230 1026.8119 1079.3372 1104.4556 1113.6780 1118.2184 1136.0832 1140.3942 1158.4649 1200.7456 1231.8192 1273.1215 1314.7549 1329.7860 1377.7916 1423.2691 1427.9554 1439.1283 1443.0003 1453.1535 1455.8188 1471.1500 1486.0728 1497.0171 1497.5912 1522.4314 1556.4613 1557.2793 1618.5487 2973.2380 2973.8831 3066.8658 3066.9133 3112.0038 3112.3184 3127.6726 3141.8563 3156.7025 3167.7901 3529.5862 3535.4591 3.7241 3.3113 1.2538 1.1300 2.8352 2.4922 2.4781 4.2281 5.1393 3.5256 3.8936 4.5882 1.9631 3.6063 5.0720 3.3395 4.5834 3.6499 3.3282 1.7136 5.6654 3.5561 5.3305 6.1635 1.2811 4.5243 1.5766 3.0716 5.4493 1.3671 1.3072 2.0397 3.9496 3.7805 1.8010 1.3451 1.3458 1.5219 1.7024 1.1238 2.9434 1.8544 4.0458 2.0220 2.5454 8.3870 1.6033 1.2090 1.6241 1.4777 1.0706 1.4228 1.4739 1.1742 1.2821 2.8924 2.4441 5.4134 7.5345 6.9214 1.0406 1.0407 1.0926 1.0927 1.1019 1.1019 1.0851 1.0893 1.0952 1.1004 1.0763 1.0763 0.0118 0.0160 0.0113 0.0115 0.0392 0.0349 0.0433 0.1133 0.2482 0.2355 0.2706 0.3333 0.2108 0.4618 0.6674 0.4621 0.7332 0.6840 0.6886 0.3660 1.2884 0.9867 1.6002 1.9413 0.4442 1.6388 0.7056 1.4182 2.5998 0.7329 0.7434 1.2367 2.4535 2.5949 1.2944 0.9829 0.9915 1.1573 1.3044 0.8886 2.5004 1.6579 3.8636 2.0593 2.6520 9.3804 1.9135 1.4524 1.9818 1.8129 1.3320 1.7767 1.8795 1.5278 1.6929 3.8220 3.3377 7.7268 10.7655 10.6831 5.4201 5.4229 6.0547 6.0553 6.2875 6.2886 6.2538 6.3351 6.4297 6.5060 7.9004 7.9263 0.0057 4.8039 2.5613 0.0036 1.8826 0.1188 1.3962 2.5974 1.5262 22.8406 7.9138 1.2293 87.0132 2.2947 30.0672 7.6423 58.0715 0.8850 124.3959 124.6459 2.8175 10.6694 0.4862 4.1006 100.2914 1.7001 0.1217 0.0041 1.2055 3.4152 0.0000 11.4931 4.2364 4.9604 0.9836 13.3469 16.0051 0.1651 0.2495 1.9955 47.7352 3.3598 2.8475 2.7754 41.3948 8.4418 87.2273 5.3157 0.0247 75.5526 26.3906 16.8107 13.0537 7.6624 18.1067 15.0820 520.8786 8.7550 121.0654 2.8846 118.9055 35.0546 35.9446 33.3037 14.6144 24.0758 1.2854 9.7372 25.4216 32.6933 4.4543 48.0411 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 -0.01 0.09 0.00 0.01 -0.09 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.23 0.00 0.02 -0.23 0.00 -0.01 0.12 0.00 0.01 -0.12 0.01 0.00 -0.17 0.01 0.00 0.17 0.00 -0.03 0.39 0.00 0.03 -0.39 0.03 -0.03 -0.09 0.03 0.03 0.09 0.00 -0.02 0.23 0.00 0.02 -0.22 -0.10 0.05 -0.12 0.12 -0.06 -0.14 0.00 0.00 -0.32 -0.10 -0.05 0.12 0.12 0.06 0.14 0.00 0.00 0.32 0.00 0.00 0.13 0.00 0.00 0.13 0.01 0.00 0.04 -0.01 0.00 0.04 0.00 0.00 0.09 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