Gaussian 09 GINC-KIMIK2021 CBGUSER 000131481 EM64L-G09RevD.01 16-Jul-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 152.11239999999998 0 1 AuxInfo=1/0/N:11,10,12,8,9,6,5,7,2,1,3,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:26NNNN2C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s6;s4s8;s1;s2;s3;s8;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22112.inp" -scrdir="/scratch/" chk=000131481.chk nprocshared=4 mem=7GB #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 000131481 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 5 5 6 8 8 9 10 10 10 11 11 11 12 12 12 5 10 14 6 11 15 7 12 16 7 9 6 7 8 9 13 17 18 19 20 21 22 23 24 25 26 1.4101 1.4304 1.0155 1.4123 1.4292 1.0115 1.4178 1.4262 1.0144 1.352 1.3519 1.3904 1.3856 1.3904 1.3856 1.0837 1.0851 1.0953 1.093 1.0952 1.0951 1.0951 1.095 1.0948 1.0946 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 6 6 11 7 7 12 7 1 1 6 2 2 5 3 3 4 6 6 9 4 4 8 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 14 14 11 15 15 12 16 16 9 6 7 7 5 8 8 4 5 5 9 13 13 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 122.9019 114.8666 115.8556 122.8286 117.5378 118.0705 122.6447 116.2227 117.2972 116.3697 120.7217 121.3717 117.9066 121.1233 119.1339 119.7427 117.5803 118.3834 124.0363 117.9033 123.5264 118.5703 124.0414 115.1357 120.8229 112.0639 112.0012 109.4397 109.1513 107.2574 106.6762 111.6816 111.7116 109.432 109.6385 107.0238 107.1409 111.3043 109.8968 111.2756 107.7136 108.9529 107.559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 14 5 5 5 14 14 14 11 11 15 15 6 6 6 15 15 15 12 12 16 16 7 7 7 16 16 16 9 9 7 7 1 1 7 7 1 1 6 6 2 2 5 5 6 6 13 13 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 7 7 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 6 7 6 7 18 19 20 18 19 20 5 8 5 8 21 22 23 21 22 23 4 5 4 5 24 25 26 24 25 26 3 5 8 17 2 8 2 8 3 4 3 4 9 13 9 13 4 17 4 17 59.9216 -120.085 -149.3451 30.6483 27.6205 -95.4427 146.47 -122.8486 114.0882 -3.9991 179.8895 -0.0792 14.4392 -165.5295 61.4914 -61.711 179.8084 -133.1313 103.6662 -14.8144 -0.0712 179.9159 -157.3903 22.5968 -61.2526 179.5087 60.4805 95.8389 -23.3999 -142.4281 179.9926 0.0063 -0.0118 179.998 0.0271 179.9956 -179.9665 0.002 0.0185 -179.9953 -179.9879 -0.0017 179.9622 -0.0243 -0.0069 -179.9935 0.0123 -179.998 179.9995 -0.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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= 5050 NPrTT= 25494 LenC2= 4801 LenP2D= 16640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.08D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00186 0.00615 0.01194 0.01351 0.01434 0.01518 0.01687 0.02038 0.02077 0.02152 0.02260 0.02282 0.02326 0.02379 0.02477 0.03064 0.07248 0.07395 0.07515 0.07676 0.07765 0.07815 0.13067 0.14183 0.15730 0.15860 0.15968 0.15982 0.16000 0.16014 0.16029 0.16076 0.16090 0.16145 0.16184 0.16394 0.21986 0.22047 0.22348 0.22783 0.24302 0.24659 0.25146 0.25500 0.27122 0.34171 0.34228 0.34233 0.34245 0.34263 0.34273 0.34284 0.34408 0.34925 0.35431 0.35707 0.38169 0.41174 0.41407 0.43358 0.43602 0.43895 0.44968 0.45175 0.45346 0.45827 0.47262 0.48033 0.50215 0.53911 0.53983 RFO step: Lambda=-3.11511611D-07. 1 2 3 0.00134580 0.00000179 0.00000000 0.00001874 0.00001868 0.00001868 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.73260 2.80406 1.93933 2.61389 2.75473 1.93671 2.63152 2.76865 1.92369 2.59968 2.57880 2.69992 2.70133 2.70275 2.65637 2.06577 2.07377 2.10510 2.08657 2.08878 2.09454 2.09824 2.08399 2.09480 2.08669 2.08281 2.04977 2.00696 1.99588 2.16667 1.98429 2.11862 2.13577 2.05168 2.07767 2.03806 2.05579 2.15769 2.06962 2.06032 2.15548 2.06738 2.03593 2.09885 2.14822 2.05938 2.12318 2.10060 2.18367 2.00885 2.09065 1.99602 1.90388 1.91291 1.87157 1.89140 1.88478 1.94908 1.96103 1.90652 1.87971 1.88057 1.88412 1.96074 1.90272 1.91814 1.90402 1.86889 1.90864 1.68465 -1.44345 -2.17249 0.98259 1.10418 -0.99114 -3.05138 -1.32626 2.86160 0.80136 3.07681 -0.06233 0.11012 -3.02901 1.09648 -1.01791 -3.10828 -2.23289 1.93590 -0.15446 -0.05938 3.10278 -2.99571 0.16645 -1.23036 2.94019 0.84851 1.70304 -0.40960 -2.50128 -3.12588 -0.00549 0.00302 -3.13369 0.02194 -3.12198 -3.13244 0.00682 -0.03493 3.12860 3.12024 0.00059 3.13005 -0.00491 -0.00907 3.13915 0.00429 3.14079 3.13934 -0.00734 0.00002 -0.00014 0.00002 -0.00002 0.00005 0.00002 0.00002 -0.00004 0.00003 -0.00011 0.00001 0.00002 0.00006 0.00001 -0.00002 0.00001 0.00000 0.00005 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00006 0.00001 0.00001 -0.00005 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00004 0.00005 -0.00002 -0.00001 -0.00003 -0.00006 -0.00005 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00021 0.00008 0.00014 0.00001 -0.00005 0.00027 -0.00023 0.00007 0.00000 0.00003 0.00006 0.00013 -0.00001 0.00001 -0.00002 0.00001 0.00010 0.00002 0.00000 0.00003 0.00004 0.00003 0.00007 0.00006 0.00002 0.00012 -0.00047 -0.00006 -0.00001 0.00007 -0.00038 0.00000 -0.00020 -0.00043 0.00013 -0.00003 0.00003 0.00000 0.00004 -0.00009 0.00005 0.00018 -0.00006 -0.00012 -0.00001 0.00013 -0.00012 -0.00004 0.00012 -0.00007 0.00055 -0.00002 -0.00006 -0.00022 -0.00014 -0.00015 0.00010 0.00010 0.00011 -0.00008 -0.00012 -0.00012 0.00019 0.00009 0.00016 -0.00012 -0.00015 -0.00019 -0.00100 -0.00115 -0.00164 -0.00178 0.00115 0.00108 0.00131 0.00195 0.00188 0.00211 -0.00060 -0.00012 0.00074 0.00122 0.00067 0.00064 0.00065 -0.00073 -0.00076 -0.00074 -0.00014 0.00020 0.00152 0.00187 0.00138 0.00134 0.00142 -0.00028 -0.00032 -0.00024 0.00045 0.00009 0.00021 -0.00042 0.00034 -0.00011 0.00048 0.00003 -0.00042 -0.00005 -0.00057 -0.00020 -0.00024 0.00015 0.00024 0.00063 -0.00037 0.00029 -0.00076 -0.00010 0.00015 -0.00040 0.00004 -0.00008 0.00005 0.00006 -0.00005 -0.00009 0.00003 -0.00028 -0.00006 -0.00005 0.00006 -0.00002 0.00004 0.00004 -0.00001 0.00012 0.00001 0.00008 -0.00004 0.00007 0.00000 0.00002 -0.00001 0.00011 0.00002 -0.00021 -0.00011 -0.00007 -0.00006 -0.00019 0.00006 -0.00010 0.00025 -0.00006 0.00009 0.00007 -0.00016 0.00007 -0.00006 -0.00001 -0.00019 -0.00004 0.00022 0.00006 -0.00009 0.00002 -0.00006 0.00000 0.00006 0.00007 -0.00002 0.00027 -0.00025 0.00001 -0.00010 -0.00022 0.00018 -0.00012 -0.00002 0.00002 0.00018 0.00005 0.00008 0.00018 -0.00007 -0.00008 -0.00016 0.00158 0.00161 0.00115 0.00118 0.00115 0.00144 0.00142 0.00162 0.00191 0.00189 -0.00010 -0.00059 0.00199 0.00150 -0.00211 -0.00205 -0.00231 -0.00434 -0.00428 -0.00454 0.00032 0.00042 -0.00088 -0.00077 -0.00026 -0.00026 -0.00021 0.00091 0.00091 0.00096 0.00007 -0.00004 0.00016 0.00019 -0.00023 0.00023 -0.00026 0.00021 -0.00028 -0.00016 -0.00025 -0.00014 0.00038 0.00085 -0.00011 0.00036 -0.00008 -0.00012 -0.00054 -0.00058 0.00019 -0.00060 0.00012 0.00006 0.00006 0.00000 0.00022 -0.00032 0.00011 -0.00028 -0.00003 0.00001 0.00018 -0.00003 0.00004 0.00001 0.00001 0.00021 0.00003 0.00008 -0.00001 0.00011 0.00003 0.00009 0.00005 0.00012 0.00013 -0.00070 -0.00018 -0.00005 0.00005 -0.00054 0.00017 -0.00019 -0.00006 0.00008 0.00006 0.00010 -0.00016 0.00011 -0.00015 0.00004 -0.00001 -0.00010 0.00010 0.00005 0.00004 -0.00010 -0.00010 0.00011 -0.00001 0.00062 -0.00004 0.00021 -0.00047 -0.00013 -0.00025 -0.00012 0.00027 -0.00001 -0.00010 -0.00011 0.00006 0.00024 0.00017 0.00034 -0.00018 -0.00023 -0.00036 0.00058 0.00047 -0.00048 -0.00060 0.00230 0.00252 0.00273 0.00357 0.00379 0.00400 -0.00070 -0.00071 0.00274 0.00273 -0.00144 -0.00142 -0.00165 -0.00507 -0.00504 -0.00528 0.00017 0.00062 0.00064 0.00110 0.00113 0.00109 0.00121 0.00063 0.00059 0.00072 0.00051 0.00004 0.00037 -0.00023 0.00011 0.00012 0.00022 0.00023 -0.00070 -0.00021 -0.00082 -0.00033 0.00014 0.00100 0.00013 0.00099 -0.00046 0.00017 -0.00130 -0.00067 2.73279 2.80346 1.93945 2.61395 2.75479 1.93671 2.63175 2.76833 1.92380 2.59940 2.57877 2.69993 2.70152 2.70272 2.65641 2.06579 2.07377 2.10531 2.08660 2.08886 2.09454 2.09835 2.08402 2.09489 2.08674 2.08294 2.04990 2.00626 1.99570 2.16662 1.98434 2.11808 2.13593 2.05149 2.07760 2.03814 2.05585 2.15780 2.06946 2.06043 2.15533 2.06742 2.03592 2.09875 2.14832 2.05943 2.12322 2.10051 2.18357 2.00897 2.09065 1.99664 1.90384 1.91311 1.87110 1.89128 1.88453 1.94896 1.96130 1.90650 1.87960 1.88047 1.88418 1.96098 1.90289 1.91848 1.90384 1.86866 1.90829 1.68524 -1.44299 -2.17297 0.98198 1.10649 -0.98862 -3.04864 -1.32269 2.86539 0.80536 3.07611 -0.06304 0.11286 -3.02628 1.09504 -1.01933 -3.10993 -2.23796 1.93086 -0.15974 -0.05921 3.10340 -2.99507 0.16755 -1.22923 2.94127 0.84972 1.70367 -0.40901 -2.50056 -3.12537 -0.00545 0.00339 -3.13392 0.02205 -3.12187 -3.13221 0.00705 -0.03563 3.12839 3.11942 0.00026 3.13020 -0.00391 -0.00894 3.14014 0.00383 3.14096 3.13804 -0.00802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000027 0.005066 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.686645e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 3 4 4 5 5 6 8 8 9 10 10 10 11 11 11 12 12 12 5 10 14 6 11 15 7 12 16 7 9 6 7 8 9 13 17 18 19 20 21 22 23 24 25 26 1.446 1.4838 1.0262 1.3832 1.4577 1.0249 1.3925 1.4651 1.018 1.3757 1.3646 1.4287 1.4295 1.4302 1.4057 1.0932 1.0974 1.114 1.1042 1.1053 1.1084 1.1103 1.1028 1.1085 1.1042 1.1022 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 10 6 6 11 7 7 12 7 1 1 6 2 2 5 3 3 4 6 6 9 4 4 8 1 1 1 18 18 19 2 2 2 21 21 22 3 3 3 24 24 25 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 14 14 11 15 15 12 16 16 9 6 7 7 5 8 8 4 5 5 9 13 13 8 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 117.4431 114.9903 114.3552 124.141 113.6916 121.388 122.3705 117.5525 119.0415 116.7723 117.7882 123.6268 118.5807 118.0479 123.5001 118.4519 116.65 120.2552 123.0837 117.994 121.6491 120.3558 125.1151 115.0988 119.7855 114.3633 109.0845 109.6015 107.2329 108.3694 107.9902 111.6741 112.3588 109.2353 107.6992 107.7489 107.9521 112.3424 109.0179 109.9016 109.0923 107.0795 109.3573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 14 14 5 5 5 14 14 14 11 11 15 15 6 6 6 15 15 15 12 12 16 16 7 7 7 16 16 16 9 9 7 7 1 1 7 7 1 1 6 6 2 2 5 5 6 6 13 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 5 5 5 5 10 10 10 10 10 10 6 6 6 6 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 7 7 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 6 7 6 7 18 19 20 18 19 20 5 8 5 8 21 22 23 21 22 23 4 5 4 5 24 25 26 24 25 26 3 5 8 17 2 8 2 8 3 4 3 4 9 13 9 13 4 17 4 96.5236 -82.7039 -124.4746 56.298 63.2651 -56.7883 -174.831 -75.9892 163.9574 45.9147 176.288 -3.5711 6.3097 -173.5494 62.8236 -58.3222 -178.0914 -127.9351 110.9191 -8.8501 -3.4023 177.776 -171.6418 9.5366 -70.4944 168.4603 48.616 97.5769 -23.4684 -143.3127 -179.0998 -0.3146 0.173 -179.5472 1.2572 -178.8765 -179.4754 0.3909 -2.0015 179.2555 178.7768 0.0338 179.3389 -0.2813 -0.5197 179.8602 0.2459 179.9539 179.8711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.11239999999998 AuxInfo=1/0/N:11,10,12,8,9,6,5,7,2,1,3,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:26NNNN2C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s6;s4s8;s1;s2;s3;s8;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.840802 0.000000 2.794008 4.848522 0.000000 3.698145 4.207412 2.369205 0.000000 1.410072 2.440906 2.407883 2.417637 0.000000 2.434098 1.412327 3.671137 2.795227 1.390433 0.000000 2.437726 3.686340 1.417814 1.352007 1.385617 2.378375 0.000000 3.700965 2.416638 4.146622 2.417616 2.405186 1.390448 2.728810 0.000000 4.138570 3.671022 3.591251 1.351904 2.728753 2.378357 2.297658 1.385631 0.000000 1.430379 3.072280 3.866931 4.757458 2.495095 3.134799 3.567221 4.448422 5.067721 0.000000 4.269590 1.429242 6.141763 5.113519 3.763263 2.495201 4.873431 2.864134 4.249444 4.379014 0.000000 4.218538 6.148507 1.426164 2.813095 3.735590 4.872932 2.495120 5.059180 4.164812 5.241892 7.368133 0.000000 4.612443 2.696902 5.228061 3.372311 3.410437 2.184575 3.810511 1.083730 2.128552 5.219684 2.559842 6.099421 0.000000 1.015541 3.769827 2.496254 3.963103 2.055224 3.265274 2.630336 4.425377 4.646693 2.084295 5.190576 3.842533 5.394575 0.000000 2.497401 1.011497 4.947990 4.769074 2.628037 2.082963 3.995788 3.305582 4.450479 2.556508 2.103902 6.329894 3.683306 3.365908 0.000000 2.442406 4.925310 1.014432 3.238500 2.576838 3.947803 2.076127 4.685055 4.351484 3.295877 6.301009 2.095230 5.761246 1.990812 4.848991 0.000000 5.222469 4.564518 4.429405 2.061859 3.813068 3.374667 3.261329 2.153640 1.085088 6.131847 4.909132 4.740648 2.459975 5.704886 5.413052 5.265307 0.000000 2.102985 3.196580 3.984264 4.618986 2.665108 3.150127 3.586239 4.290373 4.864211 1.095255 4.381262 5.266095 5.019184 2.844575 2.965252 3.482063 5.867627 0.000000 2.100481 2.777011 4.804821 5.445157 3.073500 3.322981 4.335269 4.679199 5.539551 1.093002 3.914113 6.212320 5.282366 2.798035 2.022918 4.303840 6.588703 1.783171 0.000000 2.070811 4.142951 4.127723 5.464103 3.326359 4.165106 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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 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 -14.00095 -13.99579 -13.99351 -13.95807 -9.94403 -9.93189 -9.91997 -9.91890 -9.91477 -9.90213 -9.90036 -9.87401 -0.88114 -0.84966 -0.83361 -0.80919 -0.70899 -0.67854 -0.63500 -0.61621 -0.59919 -0.55602 -0.53051 -0.49459 -0.47869 -0.44996 -0.42602 -0.41711 -0.40722 -0.39481 -0.39053 -0.38073 -0.37517 -0.36775 -0.34881 -0.34346 -0.33722 -0.32684 -0.31106 -0.27198 -0.24746 -0.20473 -0.18104 -0.16653 -0.14543 -0.01115 0.00358 0.03929 0.06674 0.09863 0.10211 0.11302 0.12039 0.12379 0.12955 0.14421 0.14801 0.15115 0.17145 0.17970 0.18301 0.18973 0.19157 0.20062 0.20972 0.21868 0.22522 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0.03851 0.27029 0.34673 -0.29166 0.07562 -0.40788 -0.01016 -0.10536 -0.23302 0.02578 0.40496 0.22445 0.06014 -1.04328 0.45929 -0.31998 0.84805 -0.61777 0.11333 -0.47407 0.00288 -0.41100 0.06971 0.35184 0.57280 -1.34516 -1.05682 -0.43324 0.70314 0.85759 0.09960 -0.62017 0.12195 -0.20074 -0.22666 -0.54739 -0.20042 -0.00776 -0.04049 0.24226 -0.02009 -0.03497 -0.02983 -0.12951 -0.11809 0.05621 0.00771 -0.03232 0.04959 -0.03069 -0.01224 -0.01937 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 H 1S 2S 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 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 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 H 1S|2S|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|26 H 1S|2S 1.15901 0.83134 0.80466 0.73585 1.10676 0.93260 1.10320 0.34051 0.11342 0.33197 1.15902 0.83130 0.80969 0.71997 0.93475 0.99560 1.20894 0.09156 0.18992 0.46470 1.15907 0.83125 0.81502 0.70916 0.94139 0.96870 1.21899 0.09515 0.14472 0.50574 1.15963 0.83044 0.87861 0.72261 1.11898 0.95169 0.89643 0.21758 -0.04490 0.30360 1.17413 0.81398 0.74835 0.28423 0.93994 0.82659 0.89604 -0.00885 -0.04573 0.22514 1.17437 0.81399 0.77031 0.26083 0.85391 0.93930 0.80432 -0.07332 -0.10343 0.18890 1.17432 0.81401 0.76961 0.26487 0.88279 0.88592 0.81644 0.06190 0.03747 0.20681 1.17420 0.81410 0.74232 0.50580 0.93962 0.91089 0.83878 0.06555 0.03319 0.29178 1.17436 0.81414 0.76267 0.49523 0.89340 0.94616 0.76997 0.16906 0.14435 0.22950 1.17421 0.81441 0.73383 0.68199 0.92208 0.89499 0.89228 0.18784 0.16427 0.17823 1.17419 0.81441 0.73384 0.68862 0.83863 0.91902 0.95945 0.12716 0.18670 0.22100 1.17419 0.81443 0.73628 0.67026 0.80763 0.93974 0.96613 0.10282 0.17922 0.24037 0.51898 0.24446 0.50255 0.21931 0.50003 0.19574 0.50352 0.22656 0.52379 0.24464 0.51524 0.24603 0.52405 0.26844 0.51755 0.26891 0.51624 0.25010 0.51732 0.25584 0.51634 0.26288 0.51593 0.25091 0.51759 0.28475 0.51394 0.23929 1.9725 -3.7337 0.1730 4.2263 -61.9649 -65.5178 -76.0927 6.8492 -0.5233 -0.1662 5.8935 2.3407 -8.2343 6.8492 -0.5233 -0.1662 11.5353 -5.1368 -1.7650 2.0443 -12.8128 -5.0680 -2.1039 2.0476 0.4623 2.5533 -1758.8749 -907.7039 -127.9188 22.2809 -11.2767 26.7566 12.7126 -0.0805 2.8683 -477.4603 -356.9521 -195.1504 5.6773 3.1705 -2.8194 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 0 152.11239999999998 AuxInfo=1/0/N:11,10,12,8,9,6,5,7,2,1,3,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:26NNNN2C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s6;s4s8;s1;s2;s3;s8;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754037 0.000000 2.932203 4.857588 0.000000 3.800191 4.247981 2.355896 0.000000 1.446028 2.411027 2.447152 2.466348 0.000000 2.461428 1.383212 3.736402 2.865741 1.428734 0.000000 2.534528 3.710100 1.392543 1.375693 1.429485 2.457400 0.000000 3.766522 2.478441 4.186014 2.458671 2.456403 1.430236 2.794001 0.000000 4.216588 3.725129 3.592217 1.364641 2.770779 2.430820 2.333677 1.405691 0.000000 1.483847 3.521927 3.509419 4.599149 2.504107 3.395203 3.359759 4.642378 5.066250 0.000000 4.203028 1.457741 6.206935 5.236795 3.786408 2.510294 4.965660 2.991709 4.392739 4.882511 0.000000 4.395540 6.188541 1.465105 2.794971 3.808315 4.961366 2.504066 5.102162 4.159534 4.852316 7.469504 0.000000 4.665694 2.776246 5.277327 3.430226 3.462439 2.209375 3.885972 1.093160 2.173501 5.493150 2.715745 6.151463 0.000000 1.026249 3.505853 2.911409 4.175593 2.097151 3.205344 2.861578 4.438195 4.753330 2.123904 4.912990 4.317732 5.362810 0.000000 2.253991 1.024862 4.841889 4.727354 2.490684 2.025546 3.912202 3.347655 4.454049 2.965048 2.175219 6.263332 3.774164 2.922282 0.000000 2.550244 4.935726 1.017975 3.267242 2.610849 4.026842 2.070478 4.760475 4.395909 2.918297 6.362791 2.151935 5.846863 2.378345 4.712083 0.000000 5.313527 4.637336 4.437066 2.082538 3.867633 3.432674 3.307378 2.170901 1.097390 6.128890 5.079837 4.727980 2.503300 5.831540 5.446071 5.321486 0.000000 2.192371 4.381200 3.092515 4.476963 2.883759 3.971031 3.271157 5.024697 5.166782 1.113969 5.755879 4.243658 5.955571 2.654288 3.966773 2.443367 6.173000 0.000000 2.119525 3.156269 4.173858 4.777382 2.752341 3.217632 3.733381 4.398003 4.995827 1.104167 4.355949 5.481311 5.106434 2.997046 2.736975 3.768086 6.009542 1.785751 0.000000 2.126977 4.135625 4.326695 5.623863 3.427640 4.263908 4.331324 5.597237 6.098395 1.105336 5.421536 5.648716 6.401156 2.406754 3.363614 3.571497 7.175734 1.799659 1.787415 0.000000 4.784288 2.132369 6.554662 5.357358 4.215390 2.877844 5.260400 3.017851 4.382847 5.260070 1.108385 7.732615 2.522731 5.614007 2.949335 6.780689 4.933032 6.024670 4.558703 5.895982 0.000000 4.751990 2.142269 6.490474 5.312407 4.176103 2.861289 5.211268 3.013705 4.356306 5.658859 1.110343 7.676456 2.554317 5.326361 2.878948 6.751203 4.914537 6.503029 5.264617 6.218008 1.791560 0.000000 4.603236 2.097717 6.948264 6.218607 4.502403 3.394675 5.799115 4.066207 5.457408 5.152017 1.102800 8.283996 3.813888 5.257122 2.365295 6.972008 6.176819 6.131667 4.598447 5.487138 1.786037 1.789932 0.000000 4.904389 6.534493 2.147121 2.972797 4.235131 5.279954 2.925232 5.288335 4.264890 5.121176 7.767387 1.108522 6.291252 5.011846 6.686477 2.784158 4.712657 4.377897 5.597683 5.990112 7.879786 8.047423 8.616034 0.000000 4.851906 6.954020 2.102434 3.860031 4.545340 5.813534 3.389194 6.096661 5.221675 5.218411 8.295622 1.104229 7.163425 4.584938 6.897802 2.357044 5.810370 4.534806 5.989125 5.852571 8.631043 8.521034 9.040451 1.802471 0.000000 4.918916 6.385810 2.112039 2.610710 4.121008 5.090791 2.744508 4.999905 3.904120 5.609166 7.561979 1.102178 5.985372 4.811762 6.572939 2.965649 4.301952 5.138732 6.191709 6.436428 7.837637 7.612960 8.443618 1.778002 1.800257 0.000000 1.3874294 0.7039785 0.4875377 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5050 NPrTT= 25494 LenC2= 4797 LenP2D= 16545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.10D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -531.308366793407 -531.376862835886 -0.068496042479 -531.510992863707 -0.134130027822 -531.516083086794 -0.005090223086 -531.522214580032 -0.006131493239 -531.523030999830 -0.000816419798 -531.523050294042 -0.000019294212 -531.523059639020 -0.000009344978 -531.523007044634 0.000052594386 -531.523007163681 -0.000000119047 -531.523007335194 -0.000000171513 -531.523007416040 -0.000000080845 -531.523007421944 -0.000000005904 -531.523007422134 -0.000000000190 -531.523007422177 -0.000000000043 -531.523007422186 -0.000000000010 -531.523007422 16 5.296915700739e+02 -2.679680330199e+03 8.975078850338e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.76048604e-01 -1.46894953e+00 6.80656353e-02 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015290103 0.005545766 -0.017418666 -0.026656687 -0.008357474 0.000712547 0.027426432 -0.003428902 -0.005356735 -0.012380144 0.007298506 -0.000960523 0.012603991 -0.022551575 -0.002101750 0.048710398 -0.012667432 -0.002626006 -0.043875398 -0.006306147 0.001922746 0.001680124 0.023584879 0.005659564 -0.009254814 0.010337240 0.000262712 0.004841057 -0.013214536 0.009596265 0.010855168 0.001216833 -0.001178625 -0.015248124 0.006995552 0.002063658 0.005976368 0.001121963 -0.000211464 -0.001244140 -0.000972951 -0.005697078 -0.002554989 -0.004733312 -0.002090770 0.002052629 -0.003766089 0.001777555 -0.000083193 0.007973644 0.001327820 0.002656514 0.002486791 0.007336097 0.011914198 -0.004198155 0.002960165 -0.002236449 -0.007064583 0.000969116 0.001052146 0.006051334 0.005584918 0.003004271 0.010265257 -0.005074407 0.004543152 -0.003799087 -0.000218155 -0.004215253 0.008264830 0.006089653 -0.003717280 -0.006194404 -0.001444251 -0.000559873 0.006112052 -0.001884389 0.048710398 0.011297798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.539604015224 -531.539684025630 -0.000080010406 -531.539683575609 0.000000450021 -531.539684679041 -0.000001103433 -531.539684837613 -0.000000158571 -531.539684863682 -0.000000026069 -531.539684865364 -0.000000001682 -531.539684865441 -0.000000000076 -531.539684865460 -0.000000000020 -531.539684865 9 5.288872828558e+02 -2.659126069999e+03 8.878448415635e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 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 -14.001285 -14.000893 -13.996246 -13.959139 -9.951305 -9.937023 -9.924443 -9.920288 -9.911700 -9.910201 -9.909038 -9.878677 -0.870506 -0.846297 -0.816845 -0.800926 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1.646497 2.121798 1.952557 1.941765 2.149259 2.172520 2.421161 2.496344 1.879845 2.151954 2.066749 2.019735 1.885830 2.183022 2.802844 2.222841 2.824170 2.531420 2.309052 2.199125 2.229039 2.286587 2.407849 2.195229 2.498364 2.682600 2.803426 2.990932 3.096264 3.031233 2.931149 2.827720 2.787942 2.934983 2.615324 2.533681 2.551637 2.568120 2.594843 2.592409 2.619258 2.692686 2.709705 2.823104 2.702150 2.723104 2.903154 2.677430 3.254491 3.383489 3.838408 4.048479 4.123668 57.409917 57.393501 57.397297 57.392883 57.397596 57.406458 57.396586 57.387532 80.070559 80.071096 80.069758 80.071089 5.288872828558D+02 PT1719.100S 2017-07-16T11:33:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 N N N N C C C C C C C C H H H H H H H H H H H H H H -0.459316 -0.405454 -0.389205 -0.034671 0.146172 0.370834 0.085873 -0.316242 -0.398835 -0.644136 -0.663019 -0.631075 0.236567 0.278137 0.304226 0.269917 0.231566 0.238728 0.207517 0.213546 0.233662 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0.94627 0.50435 0.12606 0.18222 1.15904 0.83127 0.81149 0.72465 0.93757 0.99662 1.19740 0.07649 0.18899 0.46948 1.15908 0.83127 0.81348 0.72055 0.94034 0.96892 1.21402 0.09615 0.14637 0.50099 1.15968 0.83041 0.87900 0.73947 1.10970 0.93024 0.90723 0.24221 -0.03558 0.31341 1.17419 0.81409 0.73598 0.37051 0.90464 0.80327 0.91124 0.03526 -0.06284 0.25424 1.17444 0.81399 0.77016 0.31163 0.85995 0.93089 0.77066 -0.06562 -0.10847 0.18309 1.17441 0.81400 0.77184 0.29204 0.88469 0.87300 0.79196 0.05661 0.02819 0.20188 1.17426 0.81416 0.74005 0.52005 0.92343 0.89052 0.84221 0.06092 0.05824 0.29912 1.17443 0.81416 0.76522 0.50376 0.89007 0.93330 0.75501 0.16285 0.12753 0.22929 1.17430 0.81439 0.73075 0.69902 0.94136 0.88297 0.84272 0.23566 0.17058 0.13896 1.17424 0.81445 0.73197 0.69467 0.82326 0.91412 0.95096 0.12388 0.19111 0.22076 1.17426 0.81444 0.73517 0.68015 0.78645 0.94148 0.95332 0.10373 0.18903 0.22857 0.51494 0.25927 0.49944 0.22734 0.48399 0.18863 0.49983 0.21493 0.51824 0.26015 0.51290 0.28243 0.51207 0.24223 0.51296 0.27043 0.51122 0.25991 0.51059 0.26300 0.51261 0.26735 0.51073 0.26028 0.51353 0.29071 0.50826 0.23262 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 H H H H H H H H H H H H H H -0.474215 -0.393000 -0.391163 -0.075776 0.059408 0.359272 0.111370 -0.322955 -0.355611 -0.630714 -0.639420 -0.606593 0.225790 0.273219 0.327385 0.285235 0.221601 0.204673 0.245693 0.216610 0.228867 0.226419 0.220040 0.228988 0.195756 0.259121 0.00000 6.43608041e-01 -1.37178140e+00 -1.83775706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6359 -3.4867 -0.4671 3.8796 -61.4944 -65.6365 -75.3053 6.8607 -0.0495 1.0424 5.9843 1.8422 -7.8266 6.8607 -0.0495 1.0424 5.2050 -2.0859 -5.0706 -0.0806 -8.1740 -6.4634 -3.9828 -1.6787 -2.5839 0.0599 -1745.9925 -937.3218 -155.2756 -9.8068 29.4188 -23.8155 29.0682 45.5524 12.9064 -485.7406 -362.0138 -197.9414 6.2657 22.8599 -15.1308 0 -531.5396849 9.933E-9 5.705E-5 4.4492028,1.3696674,-5.8188702,5.1007929,-0.036778,0.7750055 C01 [X(C8H14N4)] 0.643608 -1.3717814 -0.1837757 @ 0.000046718 -0.000124814 0.000160437 -0.000059218 -0.000005023 0.000148344 -0.000061368 0.000030969 0.000040839 0.000027923 -0.000116948 -0.000058008 0.000035365 -0.000038096 -0.000021557 0.000037305 -0.000023449 0.000014838 -0.000048899 0.000165781 0.000060085 -0.000036316 0.000012079 0.000028711 0.000008639 0.000001938 0.000038274 -0.000016049 0.000098419 -0.000221183 0.000070291 -0.000001062 -0.000035082 0.000056968 -0.000067780 -0.000015435 0.000013073 0.000002879 -0.000039766 -0.000029759 0.000012572 -0.000010010 -0.000002471 0.000019425 -0.000155805 0.000011938 -0.000028998 -0.000029851 0.000005313 0.000007434 -0.000014339 -0.000016539 -0.000015460 0.000063192 -0.000014092 0.000010015 0.000040002 0.000018987 -0.000008662 0.000014641 -0.000031416 0.000034773 -0.000017289 0.000010874 0.000000118 -0.000031060 -0.000004172 -0.000015656 0.000049699 0.000002039 0.000021375 0.000004517 -0.000004170 0.000004148 0.000001304 -0.000020965 0.000024022 -0.000015498 152.11239999999998 AuxInfo=1/0/N:11,10,12,8,9,6,5,7,2,1,3,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:26NNNN2C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s6;s4s8;s1;s2;s3;s8;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131481 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H14N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:11,10,12,8,9,6,5,7,2,1,3,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:26NNNN2C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s6;s4s8;s1;s2;s3;s8;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22859.inp" -scrdir="/scratch/" chk=000131481-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 000131481 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 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000204 0.000072 0.082432 0.022617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.321733e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 710.8542490287 148 344 148 45 45 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 0 152.11239999999998 AuxInfo=1/0/N:11,10,12,8,9,6,5,7,2,1,3,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:26NNNN2C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s6;s4s8;s1;s2;s3;s8;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754036 0.000000 2.932204 4.857588 0.000000 3.800191 4.247982 2.355896 0.000000 1.446029 2.411027 2.447153 2.466348 0.000000 2.461428 1.383212 3.736402 2.865741 1.428733 0.000000 2.534529 3.710101 1.392543 1.375693 1.429485 2.457400 0.000000 3.766523 2.478441 4.186014 2.458671 2.456403 1.430236 2.794002 0.000000 4.216588 3.725129 3.592217 1.364641 2.770779 2.430820 2.333677 1.405691 0.000000 1.483847 3.521927 3.509419 4.599149 2.504107 3.395203 3.359759 4.642378 5.066249 0.000000 4.203028 1.457741 6.206935 5.236796 3.786408 2.510294 4.965661 2.991709 4.392739 4.882510 0.000000 4.395540 6.188541 1.465105 2.794970 3.808314 4.961366 2.504065 5.102162 4.159534 4.852315 7.469504 0.000000 4.665694 2.776246 5.277328 3.430227 3.462438 2.209375 3.885973 1.093160 2.173502 5.493150 2.715745 6.151463 0.000000 1.026249 3.505853 2.911409 4.175594 2.097152 3.205344 2.861578 4.438195 4.753330 2.123905 4.912990 4.317732 5.362810 0.000000 2.253990 1.024862 4.841889 4.727354 2.490684 2.025546 3.912202 3.347656 4.454049 2.965047 2.175219 6.263332 3.774164 2.922282 0.000000 2.550244 4.935726 1.017975 3.267242 2.610850 4.026842 2.070478 4.760476 4.395909 2.918297 6.362792 2.151935 5.846863 2.378345 4.712083 0.000000 5.313527 4.637336 4.437066 2.082538 3.867632 3.432674 3.307378 2.170901 1.097390 6.128889 5.079837 4.727980 2.503300 5.831540 5.446071 5.321486 0.000000 2.192371 4.381200 3.092515 4.476963 2.883758 3.971031 3.271157 5.024697 5.166781 1.113969 5.755879 4.243658 5.955570 2.654288 3.966772 2.443367 6.173000 0.000000 2.119524 3.156269 4.173858 4.777382 2.752341 3.217632 3.733381 4.398004 4.995826 1.104167 4.355949 5.481310 5.106434 2.997047 2.736975 3.768087 6.009541 1.785751 0.000000 2.126977 4.135625 4.326695 5.623863 3.427640 4.263908 4.331323 5.597237 6.098394 1.105337 5.421536 5.648716 6.401156 2.406755 3.363613 3.571497 7.175733 1.799659 1.787416 0.000000 4.784288 2.132370 6.554663 5.357358 4.215390 2.877844 5.260401 3.017851 4.382847 5.260070 1.108385 7.732615 2.522731 5.614008 2.949335 6.780690 4.933032 6.024670 4.558704 5.895982 0.000000 4.751990 2.142269 6.490474 5.312407 4.176103 2.861289 5.211268 3.013705 4.356305 5.658859 1.110343 7.676455 2.554316 5.326361 2.878948 6.751203 4.914536 6.503028 5.264617 6.218008 1.791560 0.000000 4.603236 2.097717 6.948264 6.218607 4.502402 3.394675 5.799116 4.066206 5.457407 5.152017 1.102800 8.283995 3.813888 5.257123 2.365295 6.972009 6.176818 6.131667 4.598446 5.487139 1.786037 1.789932 0.000000 4.904389 6.534493 2.147121 2.972797 4.235131 5.279955 2.925232 5.288335 4.264890 5.121177 7.767388 1.108522 6.291253 5.011846 6.686478 2.784159 4.712657 4.377898 5.597684 5.990112 7.879786 8.047424 8.616034 0.000000 4.851906 6.954020 2.102433 3.860030 4.545340 5.813534 3.389194 6.096661 5.221675 5.218411 8.295622 1.104229 7.163425 4.584938 6.897802 2.357043 5.810370 4.534806 5.989125 5.852571 8.631044 8.521034 9.040451 1.802471 0.000000 4.918917 6.385811 2.112039 2.610710 4.121008 5.090791 2.744508 4.999905 3.904121 5.609167 7.561979 1.102178 5.985372 4.811763 6.572939 2.965649 4.301952 5.138732 6.191710 6.436429 7.837637 7.612960 8.443618 1.778002 1.800257 0.000000 C8H14N4 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 0 152.11239999999998 AuxInfo=1/0/N:11,10,12,8,9,6,5,7,2,1,3,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:26NNNN2C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s4s5;s6;s4s8;s1;s2;s3;s8;s1;s2;s3;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3874294 0.7039785 0.4875377 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= 5050 NPrTT= 25494 LenC2= 4797 LenP2D= 16545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.10D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -531.343701597526 -531.403370543240 -0.059668945715 -531.525382150411 -0.122011607170 -531.530425937634 -0.005043787223 -531.538575476437 -0.008149538804 -531.539677379026 -0.001101902589 -531.539724984301 -0.000047605275 -531.539736347494 -0.000011363193 -531.539694904914 0.000041442580 -531.539695039378 -0.000000134464 -531.539695186982 -0.000000147604 -531.539695263412 -0.000000076430 -531.539695274868 -0.000000011456 -531.539695275439 -0.000000000571 -531.539695275447 -0.000000000008 -531.539695275460 -0.000000000013 -531.539695275 16 5.288871906396e+02 -2.659125639207e+03 8.878445042632e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453426. 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= 11026 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= 5.72D-15 1.23D-09 XBig12= 3.40D+02 1.09D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 1.12D+02 2.20D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 4.27D-01 6.23D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 1.47D-04 1.29D-03. 43 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 8.50D-09 7.16D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 5.09D-13 5.33D-08. 1 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 2.45D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 359 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.141 2.939 125.697 -0.289 -5.858 68.549 296.253 -0.007 228.239 -1.986 -20.541 108.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1000.500S 2017-07-16T11:38:43.000+02:00 -14.00129 -14.00090 -13.99625 -13.95914 -9.95132 -9.93704 -9.92445 -9.92029 -9.91172 -9.91020 -9.90904 -9.87868 -0.87051 -0.84630 -0.81685 -0.80093 -0.69344 -0.66564 -0.63049 -0.61368 -0.59436 -0.54964 -0.52359 -0.48135 -0.47087 -0.44718 -0.41937 -0.40895 -0.40081 -0.38643 -0.37903 -0.37395 -0.37174 -0.36313 -0.34830 -0.34029 -0.33323 -0.32689 -0.30778 -0.27341 -0.24018 -0.20246 -0.17470 -0.16463 -0.15585 -0.01923 0.00237 0.03997 0.08145 0.08847 0.09677 0.10696 0.11273 0.12737 0.13053 0.14145 0.14290 0.14996 0.16112 0.16830 0.17168 0.18224 0.18604 0.19020 0.19840 0.20639 0.22258 0.23698 0.24580 0.25481 0.25830 0.26194 0.27776 0.27874 0.29550 0.30776 0.31553 0.31686 0.32061 0.34202 0.34695 0.36650 0.38116 0.38965 0.39199 0.40024 0.42061 0.43592 0.44282 0.45246 0.48132 0.48647 0.51092 0.52166 0.52644 0.54917 0.56414 0.60281 0.61331 0.63041 0.64142 0.67847 0.68345 0.70927 0.72226 0.74174 0.77863 0.80230 0.84106 0.86486 0.87495 0.90578 0.92473 0.93483 0.95920 0.98739 0.99386 1.03237 1.05244 1.05912 1.07488 1.08534 1.08922 1.11114 1.12641 1.13508 1.14610 1.18363 1.20296 1.24459 1.25662 1.35917 1.44543 1.48238 1.54857 1.57883 22.33407 22.54469 22.55026 22.56337 22.56963 22.63560 22.70935 22.76974 31.51256 31.52501 31.55988 31.60185 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 H H H H H H H H H H H H H H -0.474127 -0.392893 -0.391164 -0.075743 0.059332 0.359287 0.111289 -0.322910 -0.355697 -0.630737 -0.639475 -0.606527 0.225730 0.273218 0.327423 0.285240 0.221601 0.204680 0.245708 0.216615 0.228866 0.226414 0.220050 0.228974 0.195744 0.259102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.200909 -0.065470 -0.105924 -0.075743 0.059332 0.359287 0.111289 -0.097180 -0.134096 0.036266 0.035855 0.077293 0.00000 -5.23604559e-01 1.42318664e+00 -1.72399845e-01 1.63140549e+02 2.93874161e+00 1.25697101e+02 -2.88777658e-01 -5.85756267e+00 6.85487027e+01 -9.7956 0.0007 0.0007 0.0009 7.3456 15.3134 39.7364 66.2125 74.2238 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 39.4615 66.1975 74.2037 108.1123 126.6527 134.2507 158.8564 163.3076 209.5604 223.0401 236.3842 308.2015 349.2958 365.4330 396.2794 493.8302 508.9713 532.0292 590.8792 624.3256 648.4733 669.2799 719.4236 765.5746 793.0128 817.3202 918.2003 936.8896 998.7767 1065.9407 1079.0590 1095.4561 1113.4004 1122.9224 1125.1592 1135.2040 1156.8360 1188.2553 1210.4988 1314.6535 1339.4661 1348.0999 1375.3894 1401.8058 1423.7023 1430.8815 1436.5490 1443.5299 1450.9571 1465.5503 1468.4724 1474.8631 1496.4809 1498.6102 1502.0515 1547.4914 1566.1119 1600.8243 2910.6052 2941.2641 2965.1601 3006.3637 3024.8572 3053.8876 3079.0148 3089.4437 3100.9735 3114.4460 3166.3075 3468.8276 3492.3340 3592.7114 1.0439 2.7507 2.9443 2.5112 2.4558 1.3450 1.1238 3.0284 3.5403 3.1023 3.7344 1.8194 3.4046 3.5986 1.7958 3.5103 2.4767 4.2232 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