Gaussian 09 GINC-KIMIK2035 CBGUSER 000249066 EM64L-G09RevD.01 4-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 164.12309999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,13,3,4,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;s1s5;s5;s5;s7;s8;s6;s9s10;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20651.inp" -scrdir="/scratch/" chk=000249066.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 000249066 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 14 14 14 14 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 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 2 6 13 13 22 23 13 24 25 6 7 8 11 9 14 10 15 12 16 12 17 18 19 20 21 1.3799 1.3059 1.3307 1.4293 1.0152 1.0198 1.4215 1.0199 1.013 1.4911 1.4036 1.4025 1.4971 1.3968 1.0886 1.3979 1.09 1.3993 1.0885 1.3982 1.0886 1.0961 1.1029 1.0995 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 13 13 22 13 13 24 6 6 7 1 1 5 5 5 9 5 5 10 7 7 12 8 8 12 6 6 6 18 18 19 9 9 10 2 2 3 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 11 11 11 12 12 12 13 13 13 6 13 22 23 23 24 25 25 7 8 8 5 11 11 9 14 14 10 15 15 12 16 16 12 17 17 18 19 20 19 20 20 10 21 21 3 4 4 117.9079 116.407 114.8296 113.7034 110.7119 114.436 116.5956 111.6395 119.7036 120.2784 120.0161 115.9647 127.6596 116.3745 119.817 120.0246 120.1574 119.8364 119.7859 120.3768 120.1894 119.8575 119.9531 120.1694 119.8069 120.0236 112.7837 110.844 110.7488 107.7475 108.1586 106.2856 119.9704 119.9866 120.0429 117.0828 128.3796 114.4686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 1 1 22 22 23 23 24 24 25 25 7 7 8 8 6 6 8 8 6 6 7 7 1 1 1 5 5 5 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 17 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 6 6 13 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 5 11 3 4 2 4 2 4 2 3 2 3 1 11 1 11 9 14 9 14 10 15 10 15 18 19 20 18 19 20 12 16 12 16 12 17 12 17 10 21 10 21 9 21 9 21 -167.5876 -177.7017 2.6968 -167.04 16.1724 -133.9703 43.2634 -5.0133 172.2203 -18.1004 165.0419 -150.9807 32.1616 -123.9819 55.666 56.5096 -123.8425 -179.2969 1.0656 0.2129 -179.4245 179.0924 -1.2523 -0.4146 179.2407 -160.0697 -39.1594 78.5583 20.3301 141.2404 -101.0418 0.1267 -179.8058 179.7637 -0.1689 0.2774 -179.8673 -179.3758 0.4795 -0.2644 179.8529 179.6681 -0.2146 0.0614 179.944 -179.7935 0.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4809 LenP2D= 16335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.73D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00224 0.00464 0.01393 0.01457 0.01610 0.01711 0.01898 0.02009 0.02058 0.02087 0.02106 0.02107 0.02111 0.02113 0.02119 0.02226 0.02727 0.03175 0.05080 0.07000 0.07428 0.12663 0.14088 0.15544 0.15970 0.15999 0.16000 0.16008 0.16019 0.16032 0.16093 0.16206 0.16564 0.20867 0.21913 0.22017 0.23356 0.24873 0.24914 0.26164 0.26311 0.28877 0.32009 0.33376 0.33858 0.34050 0.34644 0.34897 0.34979 0.34995 0.35076 0.35157 0.36828 0.40357 0.41612 0.41712 0.43465 0.44283 0.44535 0.45012 0.45366 0.45482 0.45805 0.46519 0.46821 0.49650 0.68370 0.71224 RFO step: Lambda=-8.40595359D-09. 1 2 3 0.00124679 0.00000111 0.00000000 0.00000138 0.00000099 0.00000099 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 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 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 2.67491 2.50824 2.54364 2.61759 1.92029 1.92319 2.60575 1.93488 1.91904 2.81213 2.69153 2.69661 2.86845 2.66929 2.06885 2.65934 2.06731 2.66962 2.07151 2.67864 2.07191 2.09016 2.07871 2.09181 2.07084 2.02980 1.92826 2.12259 2.02652 2.08264 1.97523 2.14760 2.11626 2.10884 2.11807 2.05627 2.04475 2.15282 2.08561 2.11286 2.09239 2.07793 2.11367 2.06239 2.10711 2.10131 2.08803 2.09384 2.10171 2.08996 2.09151 1.93886 1.90645 1.93759 1.90790 1.87389 1.89842 2.08054 2.10118 2.10147 2.05011 2.16394 2.06913 -3.10172 -3.13133 0.01302 -3.05543 0.09086 -2.78875 0.34840 0.01128 -3.13475 -0.04262 3.10372 -2.87234 0.27400 -3.06228 0.07667 0.08429 -3.05995 -3.14155 0.00317 -0.00476 3.13997 3.14135 0.00632 0.00459 -3.13045 -2.15795 -0.05200 2.04138 0.98645 3.09240 -1.09740 0.00185 -3.13966 3.14034 -0.00118 -0.00150 -3.13941 3.13337 -0.00454 0.00138 3.14028 -3.14030 -0.00139 -0.00155 -3.14046 3.13636 -0.00255 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00003 -0.00002 0.00005 0.00002 0.00002 0.00005 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00027 -0.00017 -0.00026 -0.00010 -0.00029 -0.00022 0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00007 0.00000 -0.00001 0.00001 0.00004 0.00004 -0.00009 0.00051 -0.00004 0.00000 0.00055 0.00067 0.00247 0.00235 0.00015 0.00004 -0.00035 -0.00023 0.00182 0.00194 0.00072 0.00068 0.00077 0.00073 0.00002 0.00005 -0.00003 0.00001 -0.00001 0.00004 0.00004 0.00008 -0.00046 -0.00037 -0.00046 -0.00042 -0.00033 -0.00042 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00001 -0.00006 -0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 0.00009 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00005 0.00006 -0.00004 -0.00007 -0.00003 0.00002 0.00002 0.00002 0.00007 -0.00009 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00048 0.00038 0.00021 0.00021 0.00027 0.00033 0.00027 -0.00001 -0.00007 -0.00009 -0.00003 0.00010 0.00016 0.00049 0.00065 0.00051 0.00067 -0.00003 -0.00001 -0.00005 -0.00003 0.00002 0.00008 0.00004 0.00010 0.00013 0.00017 0.00017 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00007 -0.00006 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00017 -0.00004 -0.00004 0.00007 0.00003 0.00002 0.00004 0.00000 0.00003 0.00006 -0.00002 -0.00001 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00008 0.00000 -0.00030 -0.00020 -0.00031 -0.00004 -0.00034 -0.00030 0.00000 -0.00002 0.00002 -0.00001 0.00009 -0.00007 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00005 -0.00003 0.00007 -0.00003 -0.00008 0.00000 -0.00002 0.00002 0.00005 0.00010 -0.00014 0.00003 0.00033 0.00021 0.00076 0.00095 0.00279 0.00262 0.00014 -0.00003 -0.00044 -0.00026 0.00192 0.00211 0.00121 0.00133 0.00128 0.00139 -0.00001 0.00004 -0.00007 -0.00002 0.00002 0.00011 0.00008 0.00018 -0.00034 -0.00021 -0.00029 -0.00046 -0.00033 -0.00041 0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00001 -0.00013 -0.00009 0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00006 -0.00002 2.67507 2.50820 2.54361 2.61766 1.92032 1.92320 2.60579 1.93488 1.91907 2.81219 2.69150 2.69660 2.86839 2.66929 2.06886 2.65935 2.06731 2.66962 2.07151 2.67863 2.07191 2.09014 2.07871 2.09184 2.07084 2.02973 1.92826 2.12229 2.02632 2.08233 1.97519 2.14726 2.11597 2.10883 2.11805 2.05630 2.04474 2.15291 2.08553 2.11285 2.09241 2.07793 2.11366 2.06240 2.10711 2.10132 2.08803 2.09383 2.10170 2.08995 2.09153 1.93889 1.90649 1.93756 1.90796 1.87385 1.89834 2.08053 2.10116 2.10149 2.05016 2.16403 2.06898 -3.10169 -3.13100 0.01323 -3.05467 0.09181 -2.78596 0.35102 0.01142 -3.13479 -0.04306 3.10347 -2.87042 0.27611 -3.06107 0.07800 0.08556 -3.05856 -3.14156 0.00321 -0.00483 3.13994 3.14137 0.00643 0.00467 -3.13027 -2.15829 -0.05221 2.04108 0.98599 3.09208 -1.09782 0.00187 -3.13966 3.14031 -0.00122 -0.00153 -3.13940 3.13324 -0.00463 0.00140 3.14027 -3.14026 -0.00139 -0.00157 -3.14044 3.13630 -0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000005 0.005101 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.678428e-08 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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 2 6 13 13 22 23 13 24 25 6 7 8 11 9 14 10 15 12 16 12 17 18 19 20 21 1.4155 1.3273 1.346 1.3852 1.0162 1.0177 1.3789 1.0239 1.0155 1.4881 1.4243 1.427 1.5179 1.4125 1.0948 1.4073 1.094 1.4127 1.0962 1.4175 1.0964 1.1061 1.1 1.1069 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 13 13 22 13 13 24 6 6 7 1 1 5 5 5 9 5 5 10 7 7 12 8 8 12 6 6 6 18 18 19 9 9 10 2 2 3 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 11 11 11 12 12 12 13 13 13 6 13 22 23 23 24 25 25 7 8 8 5 11 11 9 14 14 10 15 15 12 16 16 12 17 17 18 19 20 19 20 20 10 21 21 3 4 4 116.2992 110.4812 121.6152 116.1112 119.3267 113.1725 123.0486 121.2529 120.8274 121.3562 117.8158 117.1558 123.3476 119.4964 121.0582 119.885 119.0566 121.1042 118.1663 120.7285 120.3964 119.6356 119.9681 120.419 119.7462 119.8345 111.0885 109.2314 111.0159 109.3144 107.3657 108.7714 119.2059 120.3886 120.4054 117.4628 123.9844 118.5522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 2 2 1 1 22 22 23 23 24 24 25 25 7 7 8 8 6 6 8 8 6 6 7 7 1 1 1 5 5 5 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 6 6 13 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 13 5 11 3 4 2 4 2 4 2 3 2 3 1 11 1 11 9 14 9 14 10 15 10 15 18 19 20 18 19 20 12 16 12 16 12 17 12 17 10 21 10 21 9 21 9 -177.7154 -179.4118 0.746 -175.0633 5.2061 -159.7837 19.9619 0.6461 -179.6082 -2.4418 177.8303 -164.5731 15.6991 -175.4556 4.3929 4.8292 -175.3223 -179.9976 0.1818 -0.2726 179.9068 179.9862 0.3619 0.2627 -179.3616 -123.6417 -2.9796 116.9622 56.5197 177.1817 -62.8764 0.1059 -179.8895 179.928 -0.0674 -0.0857 -179.8748 179.529 -0.2601 0.0789 179.9249 -179.9258 -0.0797 -0.0888 -179.9349 179.7001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.12309999999997 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,13,3,4,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;s1s5;s5;s5;s7;s8;s6;s9s10;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.379857 0.000000 3.598180 2.354892 0.000000 2.848738 2.477960 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-0.02815 -0.01834 -0.02048 0.02050 0.13276 0.07123 0.03748 -0.00876 0.07004 0.01668 -0.01649 -0.00818 -0.00207 0.00495 0.00594 -0.01098 0.00818 0.04021 0.02132 0.03480 0.03522 0.01228 -0.02065 0.00122 0.06354 0.01394 0.08086 -0.01723 -0.10202 -0.31941 -0.80008 -1.05349 -0.27820 -0.19007 0.25244 0.94007 -0.90237 0.14994 -0.05165 -0.15176 0.06781 -0.27442 -0.12023 -0.16859 0.48634 0.13935 0.11277 -0.13512 0.09947 -0.27244 0.00852 -0.45399 -0.21223 -0.12758 -0.41075 -0.04999 0.08835 -0.82129 0.12702 -0.43698 -0.17423 0.03763 0.07271 0.14362 -0.05184 0.03784 -0.07229 -0.01563 -0.14758 0.12382 0.00777 -0.09366 -0.18265 0.08561 0.02386 -0.03346 -0.13081 0.34794 -0.23086 -0.09443 0.70211 -0.26375 -0.28843 0.03192 0.70367 -0.12290 -0.41507 -0.19596 0.44806 0.22444 -1.02386 -0.46726 -0.21639 0.02255 0.20106 -0.66476 0.55064 0.33549 1.10571 0.23762 -1.19329 0.61509 0.03471 0.57744 -0.00135 -0.16071 -0.00967 -0.07307 0.00425 -0.06732 0.11324 -0.00659 -0.00934 -0.17347 -0.36393 -0.30449 -0.36630 -0.22371 -0.11812 0.02703 -0.01208 -0.03630 0.00388 0.00119 -0.00022 -0.00419 -0.00662 -0.00023 -0.00275 -0.04034 0.01391 -0.01273 0.00802 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 H 1S 2S 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 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 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1.14194 0.88852 -0.05709 0.29887 0.29890 1.15973 0.83036 0.88443 0.74322 0.85643 1.06332 1.00374 -0.03968 0.28974 0.33790 1.15926 0.83115 0.83722 0.75968 0.94455 1.10075 1.05538 0.18462 0.40886 0.31753 1.15922 0.83121 0.83484 0.74619 1.00725 0.97715 1.12751 0.21830 0.22997 0.46320 1.17436 0.81386 0.75912 0.41829 0.89987 0.86628 0.84287 -0.09854 -0.02577 -0.00506 1.17439 0.81397 0.76922 0.36812 0.89848 0.89175 0.77167 -0.00230 0.09334 0.21991 1.17436 0.81402 0.75265 0.53806 0.90849 0.87411 0.84772 0.06714 0.21680 0.19579 1.17438 0.81398 0.75471 0.53663 0.92038 0.85226 0.84980 0.13195 0.14671 0.22201 1.17439 0.81412 0.75580 0.50238 0.91433 0.85986 0.84754 0.07568 0.10094 0.18504 1.17439 0.81412 0.75622 0.50211 0.90991 0.86807 0.84328 0.00494 0.19705 0.15380 1.17416 0.81430 0.72710 0.69209 0.94822 0.87609 0.92537 0.22892 0.16025 0.23194 1.17439 0.81416 0.75563 0.51208 0.92593 0.85775 0.83762 0.15324 0.10728 0.10552 1.17453 0.81454 0.79164 0.21340 0.86474 0.82346 0.80118 0.02472 0.15559 0.16704 0.51972 0.24347 0.51675 0.22842 0.51999 0.25220 0.51991 0.25186 0.51167 0.25075 0.50386 0.23761 0.50760 0.25704 0.51985 0.25025 0.50177 0.20528 0.49353 0.19422 0.48819 0.17754 0.50017 0.19624 1.9773 0.4317 0.8933 2.2123 -55.6609 -68.4581 -78.1402 1.4612 2.7725 -0.5356 11.7588 -1.0384 -10.7205 1.4612 2.7725 -0.5356 75.6629 11.4328 -0.6697 11.3959 9.6598 31.8718 -10.7517 -3.0963 5.0142 20.6293 -2809.5433 -581.2892 -303.3731 -103.9658 50.3945 28.3043 -8.7885 -42.8693 -27.2533 -621.1700 -667.9728 -135.6009 18.2366 21.5689 -12.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.12309999999997 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,13,3,4,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;s1s5;s5;s5;s7;s8;s6;s9s10;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415499 0.000000 3.559133 2.334569 0.000000 2.620847 2.405854 2.376105 0.000000 2.404002 3.695932 5.953582 4.789131 0.000000 1.327305 2.330282 4.655392 3.945249 1.488117 0.000000 3.707325 4.862297 7.182410 6.185181 1.424295 2.532868 0.000000 2.838506 4.253029 6.261892 4.604529 1.426985 2.541802 2.441661 0.000000 4.872795 6.135127 8.417959 7.173972 2.469760 3.832817 1.412526 2.819391 0.000000 4.245023 5.659895 7.643065 5.862165 2.468089 3.834609 2.819127 1.407260 2.441138 0.000000 2.506171 2.788931 4.995386 4.962759 2.596716 1.517919 2.968601 3.912581 4.379956 5.063485 0.000000 5.097876 6.478409 8.628593 7.046802 2.862130 4.350236 2.451589 2.451444 1.412700 1.417473 5.262705 0.000000 2.269096 1.346038 1.385168 1.378902 4.670814 3.482497 5.963082 4.893028 7.138297 6.267624 4.129430 7.277768 0.000000 4.062211 4.984489 7.313117 6.653055 2.186565 2.752075 1.094791 3.440438 2.167003 3.913808 2.579832 3.435598 6.213868 0.000000 2.487221 3.832014 5.575776 3.699560 2.169523 2.734949 3.427583 1.093974 3.913281 2.179551 4.240252 3.446864 4.201251 4.339284 0.000000 5.839592 7.034324 9.348549 8.215416 3.457500 4.706050 2.174438 3.915569 1.096194 3.437334 4.992928 2.178178 8.105631 2.486287 5.009431 0.000000 4.893146 6.288604 8.080811 6.090526 3.457292 4.711383 3.915520 2.171074 3.435866 1.096406 6.037495 2.181211 6.706073 5.010208 2.510270 4.345660 0.000000 3.249772 3.585697 5.728578 5.735220 2.878010 2.176153 2.923715 4.213621 4.250507 5.218687 1.106067 5.244272 4.908089 2.376973 4.668277 4.735557 6.226382 0.000000 2.611425 2.294118 4.225611 4.672338 3.503017 2.148034 4.050358 4.685886 5.462033 5.944232 1.100007 6.278449 3.604585 3.670134 4.801411 6.092846 6.852295 1.799511 0.000000 3.213969 3.526175 5.668806 5.612993 2.921435 2.175903 2.951349 4.285670 4.297492 5.299630 1.106939 5.314770 4.823244 2.354548 4.744873 4.769205 6.316831 1.783133 1.794154 0.000000 6.169458 7.559448 9.681048 8.013920 3.957970 5.446076 3.445751 3.444855 2.182391 2.186873 6.329057 1.095840 8.320309 4.339505 4.354646 2.514616 2.517561 6.260937 7.358764 6.335119 0.000000 4.365955 3.249560 1.016174 2.624129 6.766991 5.533773 8.037911 6.948288 9.231383 8.295497 5.951714 9.354666 2.104050 8.218892 6.173426 10.188642 8.641428 6.721651 5.197544 6.570980 10.383499 0.000000 3.857461 2.469842 1.017708 3.275134 6.155665 4.745318 7.263540 6.671458 8.575826 8.075745 4.768307 8.941882 2.048237 7.243592 6.113382 9.436584 8.619043 5.443736 3.846548 5.421584 10.019911 1.755388 0.000000 2.169242 2.540596 3.260026 1.023895 4.011222 3.420898 5.425829 3.656935 6.309898 4.869559 4.660731 6.088361 2.015159 6.010288 2.713370 7.373367 5.073218 5.402958 4.601743 5.278617 7.030992 3.623539 4.055335 0.000000 3.607916 3.318390 2.635085 1.015513 5.720242 4.933714 7.131778 5.401118 8.064742 6.580357 5.948196 7.836295 2.111857 7.636893 4.414289 9.124054 6.677969 6.686415 5.609261 6.620196 8.759242 2.531127 3.635744 1.777227 0.000000 1.9682542 0.3697046 0.3123887 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4809 LenP2D= 16381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.26D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -568.143616615096 -568.211313436253 -0.067696821157 -568.356721093107 -0.145407656853 -568.358588527339 -0.001867434233 -568.377481588400 -0.018893061061 -568.378776576500 -0.001294988100 -568.378801098746 -0.000024522246 -568.378812665848 -0.000011567103 -568.378893643352 -0.000080977504 -568.378892671259 0.000000972093 -568.378893880493 -0.000001209233 -568.378893876820 0.000000003673 -568.378893889620 -0.000000012801 -568.378893890016 -0.000000000396 -568.378893890086 -0.000000000070 -568.378893890098 -0.000000000012 -568.378893890 16 5.659300789292e+02 -2.770594516331e+03 9.129375268627e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.77936473e-01 1.69843768e-01 3.51442819e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005024833 0.025598213 0.007906183 0.021656699 -0.011733450 -0.007271682 -0.016380285 -0.000999990 0.010529130 -0.006647679 -0.011190539 -0.018489369 0.014884661 -0.003099687 -0.000502062 -0.014124064 0.000373783 0.000052689 -0.001025769 -0.006040948 0.001047770 0.003514461 0.006384227 -0.003789481 -0.006525157 -0.004586718 0.006953821 -0.001988488 0.007917482 -0.005837876 0.010371014 -0.010227627 -0.004670418 -0.010416095 0.003568094 0.001341369 0.012970619 0.003480680 0.003684037 0.001682963 -0.003955302 0.002571424 0.003049989 0.000439777 -0.001620218 -0.003319135 -0.001899607 0.003549064 -0.001868652 0.003843428 -0.002928133 -0.004853359 0.001284120 0.000241466 0.003370515 0.001104926 0.000843033 0.001694633 -0.004218705 0.004082658 -0.005060637 0.001760714 0.000421883 0.007143163 0.007048417 0.006559772 -0.005754948 -0.000728997 -0.007015747 -0.008531457 -0.007019882 0.002926066 0.011181842 0.002897589 -0.000585381 0.025598213 0.007555900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -568.397915600121 -568.397931636315 -0.000016036194 -568.397930970701 0.000000665614 -568.397931845140 -0.000000874439 -568.397931852699 -0.000000007559 -568.397931860217 -0.000000007518 -568.397931860477 -0.000000000260 -568.397931860479 -0.000000000001 -568.397931860501 -0.000000000022 -568.397931861 9 5.655944038481e+02 -2.771933796252e+03 9.139040962925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -14.019354 -14.012157 -14.000595 -13.981526 -10.003008 -9.923669 -9.904193 -9.896165 -9.895767 -9.895429 -9.893875 -9.890424 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0.934334 0.945746 0.969073 0.971407 0.992998 1.009624 1.048086 1.086504 1.093386 1.112698 1.139448 1.153741 1.192320 1.223101 1.253569 1.293429 1.334950 1.369490 1.419391 1.424184 1.496643 1.527636 22.317995 22.370489 22.534941 22.567531 22.621279 22.651273 22.698980 22.708150 22.789950 31.425267 31.476592 31.527323 31.575052 22.046712 22.046566 22.046398 22.047208 15.960464 15.955516 15.954615 15.955738 15.956023 15.956110 15.954624 15.954577 15.955203 1.901720 1.984841 2.014237 1.555925 1.826741 1.671410 1.639940 1.509551 1.679193 1.564515 1.465819 1.461564 1.434633 1.314304 1.390614 1.550933 1.520461 1.403207 1.202834 1.183835 1.470544 1.203896 1.134934 1.246318 0.970843 1.438104 1.466625 1.386544 1.750695 1.681093 1.285722 1.133504 1.914467 1.647883 1.614819 1.376924 1.739373 1.914862 1.351099 1.601314 1.221626 1.256825 1.164388 1.654443 1.295376 1.132235 1.292227 1.273973 1.237513 2.159576 1.897039 1.263693 1.217721 1.384251 1.014182 1.140697 1.240177 1.235528 1.235504 1.399357 1.497242 1.312973 1.479082 1.184986 1.593465 1.346298 1.667765 1.401095 1.739979 1.560826 1.635662 1.968106 1.538686 2.072291 1.916270 1.872095 1.900690 1.945333 2.013854 2.555313 2.620518 2.099418 1.559090 2.570187 2.650833 1.835719 2.155346 2.498713 1.923047 2.790400 2.095204 2.677031 2.616323 2.069905 2.174629 2.172158 2.244158 2.505558 2.226399 2.350674 2.658805 2.617645 2.652862 2.903708 3.084472 2.982803 3.127212 2.709310 2.958178 2.937071 2.778894 2.955928 2.964476 2.612249 2.590352 2.654164 2.605294 2.830997 2.647083 2.806157 2.747638 3.215061 2.775076 3.206083 3.567504 3.557703 2.912779 3.994481 57.411536 57.401741 57.414552 57.406019 57.403538 57.392966 57.397023 57.388828 57.379794 80.073764 80.073568 80.089121 80.048537 5.655944038481D+02 PT2472.500S Sun Feb 4 03:08:10 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N N N C C C C C C C C C H H H H H H H H H H H H -0.086429 -0.129194 -0.598999 -0.594838 0.354719 0.001454 -0.389135 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0.57380 0.60614 0.62360 0.64107 0.64501 0.65399 0.67030 0.67763 0.70304 0.71478 0.72452 0.74453 0.77257 0.83911 0.87742 0.90384 0.91781 0.93433 0.94575 0.96907 0.97141 0.99300 1.00962 1.04809 1.08650 1.09339 1.11270 1.13945 1.15374 1.19232 1.22310 1.25357 1.29343 1.33495 1.36949 1.41939 1.42418 1.49664 1.52764 22.31800 22.37049 22.53494 22.56753 22.62128 22.65127 22.69898 22.70815 22.78995 31.42527 31.47659 31.52732 31.57505 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 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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 H 1S 2S 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 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 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 H 1S|2S|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 1.15983 0.83020 0.88841 0.80046 0.87131 1.14071 0.86762 -0.01508 0.30420 0.32314 1.15984 0.83026 0.89021 0.77133 0.82918 1.07445 0.98515 -0.00654 0.28766 0.35359 1.15906 0.83139 0.82147 0.72082 0.94778 1.00401 1.20400 0.16880 0.23526 0.53139 1.15905 0.83141 0.82157 0.71561 1.01627 0.94375 1.19949 0.23880 0.16140 0.53591 1.17440 0.81387 0.75636 0.46525 0.90534 0.91721 0.76947 -0.13095 -0.20733 0.20991 1.17442 0.81402 0.76795 0.37151 0.88993 0.89126 0.76539 -0.02872 0.05403 0.21334 1.17438 0.81401 0.75055 0.57112 0.91501 0.93719 0.76044 0.00791 0.17593 0.26024 1.17439 0.81402 0.75379 0.54256 0.93966 0.91824 0.75030 0.12152 0.11086 0.23369 1.17441 0.81413 0.75432 0.52216 0.92822 0.92070 0.75666 0.09897 0.02443 0.24887 1.17442 0.81414 0.75406 0.52210 0.91448 0.93413 0.75625 -0.03896 0.14871 0.25226 1.17416 0.81430 0.72197 0.71987 0.96263 0.86590 0.91395 0.27848 0.16385 0.20132 1.17442 0.81418 0.75563 0.52333 0.93107 0.91266 0.75741 0.12297 0.00273 0.24803 1.17449 0.81457 0.79537 0.14711 0.86930 0.85673 0.78897 0.00848 0.11723 0.17400 0.51826 0.24465 0.51454 0.24034 0.51671 0.26257 0.51673 0.26333 0.50723 0.26536 0.50360 0.20998 0.50679 0.26690 0.51629 0.25876 0.49401 0.19825 0.48705 0.18147 0.47421 0.17007 0.49411 0.20355 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 N N N N C C C C C C C C C H H H H H H H H H H H H -0.170808 -0.175130 -0.623991 -0.623262 0.326459 0.086864 -0.366786 -0.359038 -0.242869 -0.231576 -0.816438 -0.242429 0.253767 0.237088 0.245112 0.220721 0.219936 0.227412 0.286414 0.226313 0.224950 0.307745 0.331474 0.355722 0.302349 0.00000 1.36283774e+00 6.43440034e-01 4.14339053e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4640 1.6355 0.1053 3.8321 -46.7317 -64.9502 -83.6880 8.2400 0.0275 -0.8895 18.3917 0.1731 -18.5647 8.2400 0.0275 -0.8895 128.1635 20.7408 3.2188 10.4575 30.3167 7.3294 -2.8392 -3.8010 -1.4069 1.6577 -2466.2009 -717.8114 -102.3236 82.1355 57.6039 27.8994 -3.9556 50.0417 4.3912 -587.0332 -701.3462 -157.5152 1.5825 4.5825 -9.7826 0 -568.3979319 6.401E-9 1.0E-5 13.6737453,0.1286707,-13.802416,6.1262333,0.020447,-0.6613294 C01 [X(C9H12N4)] 1.3628377 0.64344 0.0414339 @ -0.000041192 0.000016251 0.000002543 0.000026983 -0.000031514 0.000011398 0.000004383 -0.000000267 -0.000007419 0.000001513 -0.000018382 0.000014618 -0.000012571 -0.000005609 -0.000000693 0.000025898 -0.000013152 0.000006873 0.000009956 0.000006137 -0.000002477 -0.000004616 0.000006501 -0.000000590 -0.000001887 0.000007024 -0.000001993 0.000003176 0.000001730 -0.000001142 -0.000003416 0.000023256 -0.000015561 -0.000002275 0.000003131 -0.000002654 -0.000002373 0.000014573 -0.000009609 -0.000005772 0.000000141 -0.000001061 0.000001256 -0.000000940 -0.000003650 -0.000000755 0.000003153 -0.000004162 0.000003767 0.000002185 -0.000000608 0.000000734 -0.000003198 0.000003041 -0.000001631 -0.000004383 0.000002371 -0.000006086 -0.000000702 0.000000657 0.000001341 0.000002290 -0.000002409 -0.000001870 -0.000012291 0.000008298 -0.000000063 -0.000000565 0.000005863 0.000008585 0.000005243 -0.000001740 -0.000003084 -0.000000610 0.000000107 164.12309999999997 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,13,3,4,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;s1s5;s5;s5;s7;s8;s6;s9s10;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000249066 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.12309999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,13,3,4,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;s1s5;s5;s5;s7;s8;s6;s9s10;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21620.inp" -scrdir="/scratch/" chk=000249066-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 000249066 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 14 14 14 14 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 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 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 (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| 0.000046 0.000015 0.014005 0.004056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.438161e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.0373682528 154 360 154 47 47 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 25 25 25 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 0 164.12309999999997 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,13,3,4,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;s1s5;s5;s5;s7;s8;s6;s9s10;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.415500 0.000000 3.559133 2.334568 0.000000 2.620846 2.405854 2.376106 0.000000 2.404002 3.695932 5.953583 4.789131 0.000000 1.327305 2.330283 4.655392 3.945248 1.488117 0.000000 3.707325 4.862297 7.182409 6.185180 1.424295 2.532868 0.000000 2.838506 4.253030 6.261893 4.604529 1.426986 2.541802 2.441661 0.000000 4.872795 6.135127 8.417960 7.173972 2.469759 3.832817 1.412526 2.819391 0.000000 4.245024 5.659895 7.643066 5.862165 2.468089 3.834609 2.819127 1.407260 2.441138 0.000000 2.506171 2.788931 4.995385 4.962759 2.596716 1.517919 2.968600 3.912581 4.379956 5.063484 0.000000 5.097876 6.478409 8.628593 7.046802 2.862130 4.350236 2.451589 2.451444 1.412700 1.417473 5.262705 0.000000 2.269096 1.346038 1.385167 1.378903 4.670815 3.482497 5.963082 4.893029 7.138297 6.267624 4.129430 7.277769 0.000000 4.062211 4.984489 7.313117 6.653055 2.186564 2.752075 1.094790 3.440438 2.167003 3.913808 2.579832 3.435598 6.213868 0.000000 2.487221 3.832015 5.575776 3.699559 2.169524 2.734949 3.427584 1.093975 3.913282 2.179552 4.240252 3.446865 4.201251 4.339284 0.000000 5.839591 7.034324 9.348548 8.215416 3.457499 4.706050 2.174438 3.915568 1.096193 3.437333 4.992927 2.178177 8.105631 2.486287 5.009430 0.000000 4.893146 6.288604 8.080810 6.090526 3.457292 4.711382 3.915520 2.171073 3.435866 1.096406 6.037494 2.181211 6.706073 5.010208 2.510269 4.345659 0.000000 3.249772 3.585697 5.728578 5.735220 2.878009 2.176153 2.923714 4.213621 4.250507 5.218687 1.106067 5.244272 4.908089 2.376974 4.668277 4.735557 6.226382 0.000000 2.611424 2.294118 4.225610 4.672338 3.503017 2.148034 4.050357 4.685886 5.462033 5.944231 1.100007 6.278449 3.604585 3.670134 4.801411 6.092845 6.852294 1.799511 0.000000 3.213968 3.526174 5.668805 5.612992 2.921434 2.175902 2.951348 4.285670 4.297492 5.299630 1.106939 5.314770 4.823244 2.354548 4.744873 4.769205 6.316830 1.783132 1.794154 0.000000 6.169458 7.559448 9.681048 8.013920 3.957970 5.446076 3.445751 3.444855 2.182391 2.186873 6.329056 1.095840 8.320309 4.339505 4.354646 2.514615 2.517561 6.260937 7.358763 6.335118 0.000000 4.365955 3.249560 1.016174 2.624130 6.766992 5.533773 8.037911 6.948289 9.231383 8.295497 5.951714 9.354666 2.104050 8.218892 6.173426 10.188641 8.641428 6.721651 5.197544 6.570979 10.383499 0.000000 3.857461 2.469842 1.017707 3.275135 6.155666 4.745318 7.263540 6.671459 8.575826 8.075745 4.768307 8.941882 2.048237 7.243593 6.113382 9.436584 8.619042 5.443736 3.846548 5.421584 10.019912 1.755387 0.000000 2.169242 2.540596 3.260026 1.023895 4.011222 3.420897 5.425829 3.656935 6.309899 4.869559 4.660731 6.088361 2.015159 6.010288 2.713370 7.373366 5.073217 5.402958 4.601742 5.278616 7.030992 3.623539 4.055335 0.000000 3.607917 3.318390 2.635085 1.015513 5.720242 4.933714 7.131778 5.401118 8.064742 6.580357 5.948196 7.836296 2.111857 7.636894 4.414289 9.124054 6.677969 6.686415 5.609261 6.620196 8.759242 2.531127 3.635744 1.777228 0.000000 C9H12N4 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 0 164.12309999999997 AuxInfo=1/0/N:11,12,9,10,7,8,6,5,13,3,4,1,2/E:(3,4)(5,6)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,13.2/rA:25N2N2NNC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:s1;;;;s1s5;s5;s5;s7;s8;s6;s9s10;s2s3s4;s7;s8;s9;s10;s11;s11;s11;s12;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9682543 0.3697046 0.3123887 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= 5253 NPrTT= 26874 LenC2= 4809 LenP2D= 16381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.26D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -568.171075716555 -568.233903014825 -0.062827298271 -568.363572844280 -0.129669829455 -568.364074125141 -0.000501280861 -568.396310786722 -0.032236661581 -568.397707466187 -0.001396679465 -568.397898410267 -0.000190944080 -568.397915161804 -0.000016751537 -568.397917193039 -0.000002031235 -568.397949896937 -0.000032703898 -568.397949948988 -0.000000052051 -568.397950046357 -0.000000097368 -568.397950142620 -0.000000096263 -568.397950152397 -0.000000009777 -568.397950153356 -0.000000000960 -568.397950153381 -0.000000000025 -568.397950153386 -0.000000000005 -568.397950153 17 5.655943238566e+02 -2.771933680224e+03 9.139040379616e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 9.26D+02 2.67D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 1.64D+02 2.35D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 7.26D-01 9.97D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 3.02D-04 1.50D-03. 49 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 4.90D-08 2.29D-05. 7 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 2.75D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 5.61D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 358 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.044 9.266 133.883 1.511 0.527 57.257 519.378 42.084 267.208 5.177 1.957 86.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.600S Sun Feb 4 03:12:15 2018 -14.01935 -14.01216 -14.00060 -13.98153 -10.00301 -9.92367 -9.90419 -9.89617 -9.89577 -9.89543 -9.89388 -9.89042 -9.87257 -0.91532 -0.85469 -0.80542 -0.76846 -0.73496 -0.66876 -0.66163 -0.63106 -0.57166 -0.54134 -0.53041 -0.51276 -0.49827 -0.46936 -0.43738 -0.43002 -0.40935 -0.38891 -0.37907 -0.37449 -0.36728 -0.36070 -0.35597 -0.32371 -0.31455 -0.29291 -0.29026 -0.28349 -0.27074 -0.22940 -0.22345 -0.21498 -0.16893 -0.16123 -0.06063 -0.02527 0.01024 0.03719 0.04557 0.07815 0.09737 0.11001 0.11470 0.12286 0.12616 0.14123 0.14581 0.15694 0.16360 0.17783 0.18668 0.19876 0.20044 0.20785 0.22281 0.23838 0.24519 0.26448 0.27192 0.27638 0.29035 0.29488 0.30511 0.31290 0.33103 0.33956 0.34058 0.35105 0.35646 0.36687 0.37972 0.38658 0.40219 0.40638 0.41458 0.41668 0.41754 0.42471 0.43982 0.44347 0.45598 0.46569 0.47219 0.48301 0.49381 0.50091 0.50452 0.52454 0.52855 0.57380 0.60612 0.62359 0.64107 0.64500 0.65400 0.67030 0.67762 0.70303 0.71478 0.72451 0.74453 0.77257 0.83911 0.87743 0.90385 0.91781 0.93434 0.94575 0.96907 0.97141 0.99300 1.00964 1.04809 1.08650 1.09339 1.11270 1.13946 1.15373 1.19232 1.22310 1.25356 1.29343 1.33495 1.36947 1.41939 1.42417 1.49663 1.52763 22.31799 22.37049 22.53494 22.56753 22.62128 22.65127 22.69898 22.70815 22.78995 31.42527 31.47659 31.52732 31.57505 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 N N N N C C C C C C C C C H H H H H H H H H H H H -0.170780 -0.175111 -0.623982 -0.623275 0.326486 0.086781 -0.366840 -0.359026 -0.242860 -0.231588 -0.816414 -0.242420 0.253764 0.237104 0.245105 0.220721 0.219947 0.227412 0.286421 0.226313 0.224950 0.307742 0.331469 0.355730 0.302352 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N N N C C C C C C C C C -0.170780 -0.175111 0.015228 0.034807 0.326486 0.086781 -0.129736 -0.113921 -0.022139 -0.011641 -0.076268 -0.017470 0.253764 0.00000 -1.37777370e+00 -6.06860068e-01 8.08023190e-02 2.61044301e+02 9.26586598e+00 1.33883415e+02 1.51055998e+00 5.27169674e-01 5.72570130e+01 -2.6460 0.0003 0.0006 0.0007 5.8192 8.6100 25.0084 64.2343 90.6289 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 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 24.8311 64.2243 90.6266 102.9784 163.8867 177.0902 217.9838 226.6585 291.3915 319.8233 349.9402 404.6019 409.1397 424.1231 455.6223 473.7519 519.4666 565.3868 596.3850 615.6088 632.2660 638.2509 695.3749 718.1831 773.3119 775.4091 849.1388 921.1739 922.2748 961.1361 978.8792 987.6391 994.4852 1017.8128 1021.7452 1035.1892 1043.5998 1083.7221 1092.7835 1133.4548 1168.9628 1186.3178 1308.9531 1319.7598 1373.5888 1381.1810 1431.7132 1451.0141 1481.3281 1485.3296 1493.4114 1515.4047 1565.6514 1584.8581 1586.7072 1612.3794 1626.0681 2977.6063 3053.4854 3117.0913 3119.7220 3129.5786 3147.4748 3158.3667 3167.4365 3480.5413 3550.8760 3672.0303 3701.5042 3.6367 4.1561 4.4202 4.1810 2.5908 1.2183 2.4060 1.5558 3.8446 3.0805 3.4608 2.8381 1.3547 3.6238 2.5197 3.4363 1.2128 2.7751 4.2321 6.2472 4.0061 2.5635 1.7492 1.7275 1.8593 3.9276 1.2522 1.8892 2.9618 2.6037 1.3803 5.7280 1.3286 1.7470 2.2432 1.5859 1.6995 1.6195 2.5227 3.0610 1.0596 1.1233 1.5899 2.7234 1.2582 6.3144 2.3789 1.1931 2.3044 1.0516 2.2877 2.9694 3.0912 2.3277 3.5912 5.3764 1.5479 1.0382 1.0968 1.0968 1.0845 1.0886 1.0929 1.0950 1.0988 1.0483 1.0450 1.0990 1.1040 0.0013 0.0101 0.0214 0.0261 0.0410 0.0225 0.0674 0.0471 0.1923 0.1856 0.2497 0.2737 0.1336 0.3841 0.3082 0.4544 0.1928 0.5227 0.8869 1.3949 0.9436 0.6153 0.4983 0.5250 0.6551 1.3914 0.5320 0.9445 1.4843 1.4171 0.7793 3.2919 0.7742 1.0663 1.3798 1.0013 1.0905 1.1206 1.7750 2.3170 0.8531 0.9314 1.6050 2.7948 1.3986 7.0971 2.8730 1.4800 2.9792 1.3669 3.0062 4.0176 4.4644 3.4448 5.3269 8.2353 2.4113 5.4235 6.0252 6.2789 6.2186 6.2819 6.3789 6.4358 6.4951 7.4825 7.7631 8.7309 8.9117 1.2847 1.0660 1.2224 11.2433 10.8871 2.5329 21.1712 104.9194 9.8978 3.5620 35.8986 0.2896 278.7623 34.7199 22.9833 13.9204 121.0853 3.2833 4.7335 0.1529 13.7096 34.1575 23.3238 171.6574 50.1527 2.9576 0.1882 23.8967 39.6879 28.4885 0.1596 1.9502 0.5749 6.5616 11.7337 0.5628 6.9429 10.5401 2.7187 97.7485 0.5580 0.6549 7.0566 22.0742 39.4210 10.3911 18.7018 1.6875 100.8378 16.8438 33.2694 433.7594 88.5869 299.7302 141.5314 26.1096 617.1855 28.8143 20.4196 7.9891 2.0386 12.0761 33.5756 35.3791 15.9863 30.9074 84.2517 68.9327 31.7035 7 7 7 7 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 -0.03 0.00 0.00 -0.08 0.00 -0.03 -0.02 0.01 0.02 0.23 0.00 0.00 -0.03 0.00 0.01 -0.06 -0.01 -0.01 0.17 0.00 0.02 -0.21 -0.01 -0.02 0.21 0.00 0.01 -0.18 0.00 0.00 -0.11 -0.01 -0.01 0.03 0.01 0.00 0.04 -0.01 -0.02 0.31 0.00 0.03 -0.38 -0.01 -0.03 0.37 0.00 0.02 -0.32 0.11 -0.01 -0.05 0.01 0.00 -0.24 -0.12 0.02 -0.06 -0.01 -0.01 0.06 0.01 0.02 0.08 0.00 -0.05 -0.16 0.02 0.04 0.25 0.02 0.00 0.30 0.00 0.00 -0.05 0.00 0.00 0.07 -0.01 0.03 0.30 0.02 -0.03 -0.24 0.00 0.00 -0.08 0.00 0.00 -0.12 -0.01 0.00 0.02 0.01 0.00 -0.08 -0.01 0.00 0.13 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 0.14 0.00 0.00 0.04 -0.01 0.00 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