Gaussian 09 GINC-KIMIK2070 CBGUSER 000278093 EM64L-G09RevD.01 25-Mar-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 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s4;s7;s9s10;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18329.inp" -scrdir="/scratch/" chk=000278093.chk nprocshared=4 mem=3GB #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 000278093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 5 6 6 7 7 8 9 9 10 10 11 12 12 12 5 4 5 7 4 6 9 8 8 12 10 13 14 11 15 11 16 17 18 19 20 1.2109 1.4226 1.4981 1.4099 1.3447 1.3869 1.4474 1.4258 1.3803 1.4889 1.3643 1.102 1.0898 1.3615 1.0935 1.4341 1.0891 1.0921 1.0975 1.1037 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 4 2 2 3 1 1 2 3 3 8 2 2 10 5 5 6 4 4 11 7 7 11 9 9 10 6 6 6 18 18 19 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 7 7 6 3 9 9 2 8 8 8 12 12 10 13 13 6 14 14 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 120.3406 120.2049 119.4545 119.69 121.6426 117.6827 120.6747 115.3925 131.1265 113.4811 122.0767 115.1367 122.7866 120.8941 115.3115 123.7944 122.769 115.5574 121.6735 120.8269 116.3608 122.8122 120.098 120.7683 119.1336 120.2933 121.2305 118.4761 112.9451 111.0089 111.0079 107.907 107.9068 105.7366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 5 5 6 6 4 4 2 2 3 3 1 1 2 2 3 3 12 12 3 3 3 8 8 8 2 2 13 13 4 4 15 15 7 7 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 4 4 6 6 9 9 9 9 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 3 9 3 9 1 8 1 8 10 13 10 13 2 9 8 12 11 15 11 15 6 14 6 14 5 14 5 14 18 19 20 18 19 20 11 16 11 16 10 17 10 17 9 17 9 17 0.0 179.9999 -179.9998 0.0001 -179.9996 -0.0011 0.0002 179.9988 0.0001 -179.9998 -179.9998 0.0004 0.001 -179.9989 -0.001 179.9998 -0.0004 179.9997 179.9995 -0.0004 179.9994 -0.0019 0.0011 179.9999 -0.0002 -179.9988 179.999 0.0004 179.9876 58.6386 -58.6644 -0.0116 -121.3606 121.3364 0.0001 -179.9999 179.9999 -0.0001 0.0005 -179.9995 -179.9996 0.0004 -0.0004 179.9996 179.9996 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3724 LenP2D= 13384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.22D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00912 0.00965 0.01194 0.01280 0.01595 0.01636 0.01825 0.01894 0.01924 0.02024 0.02084 0.02109 0.02163 0.02210 0.02325 0.07218 0.07570 0.14105 0.16000 0.16000 0.16000 0.16000 0.16012 0.16035 0.16123 0.21261 0.22005 0.22626 0.24364 0.24670 0.25012 0.25202 0.27683 0.29500 0.33278 0.33286 0.33522 0.33661 0.34011 0.34440 0.34577 0.34880 0.34942 0.36775 0.37726 0.40189 0.42108 0.42719 0.46416 0.48361 0.50493 0.51291 0.54703 0.82618 RFO step: Lambda=-2.71108348D-06. 1 2 0.00051083 0.00000035 0.00000025 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39148 2.68443 2.82304 2.62861 2.55314 2.61202 2.71719 2.71292 2.65094 2.85395 2.61470 2.06594 2.06395 2.62644 2.06437 2.71362 2.06441 2.06835 2.08186 2.08810 2.08810 2.11073 2.12740 2.04505 2.06218 2.14347 2.03715 2.10257 2.06809 2.24718 1.96791 2.14473 2.01192 2.12653 2.11082 1.98741 2.18495 2.13736 2.03360 2.11223 2.11792 2.02287 2.14239 2.08107 2.08556 2.11655 2.09200 2.09781 2.09337 1.95296 1.91878 1.91878 1.90392 1.90390 1.86323 -0.00001 3.14158 3.14159 0.00000 3.14153 0.00004 -0.00008 -3.14157 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14158 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -3.14152 0.00007 -0.00004 3.14155 0.00003 -3.14157 -3.14157 0.00002 3.14143 1.02298 -1.02333 -0.00016 -2.11861 2.11826 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00010 0.00041 -0.00078 0.00032 0.00002 -0.00009 -0.00003 -0.00007 -0.00001 -0.00010 -0.00030 0.00002 -0.00009 -0.00006 -0.00007 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00023 0.00022 0.00016 -0.00020 0.00011 0.00009 -0.00013 -0.00007 0.00020 -0.00017 0.00007 0.00010 -0.00001 0.00004 -0.00003 0.00001 -0.00006 0.00005 -0.00009 0.00015 -0.00006 0.00015 -0.00009 -0.00006 0.00007 -0.00003 -0.00004 0.00008 0.00007 0.00007 -0.00008 -0.00008 -0.00007 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00077 0.00008 -0.00082 -0.00001 0.00023 -0.00034 -0.00032 -0.00062 0.00014 0.00021 0.00015 0.00007 -0.00016 -0.00003 0.00006 -0.00045 -0.00006 -0.00004 -0.00015 -0.00007 -0.00007 -0.00028 -0.00018 0.00045 -0.00004 -0.00009 0.00015 -0.00006 -0.00010 -0.00062 0.00072 0.00014 0.00006 -0.00020 -0.00005 -0.00006 0.00011 -0.00046 0.00044 0.00002 -0.00003 0.00048 -0.00045 0.00007 -0.00040 0.00033 0.00004 -0.00054 0.00050 -0.00034 -0.00009 -0.00009 0.00017 0.00017 0.00022 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00108 -0.00222 0.00073 -0.00002 -0.00001 0.00009 0.00018 -0.00004 -0.00034 -0.00066 -0.00001 -0.00019 0.00000 -0.00026 0.00012 0.00010 0.00004 0.00016 -0.00001 -0.00001 0.00019 -0.00063 0.00043 0.00077 -0.00074 0.00043 0.00031 -0.00044 0.00003 0.00041 -0.00083 0.00032 0.00051 0.00000 0.00024 -0.00024 0.00019 -0.00056 0.00036 -0.00037 0.00061 -0.00024 0.00044 -0.00021 -0.00022 0.00013 0.00019 -0.00032 0.00067 0.00050 0.00050 -0.00059 -0.00059 -0.00055 0.00005 0.00006 0.00000 0.00000 0.00026 -0.00015 0.00031 -0.00010 0.00001 0.00002 -0.00005 -0.00003 0.00004 0.00004 -0.00003 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00029 0.00017 0.00017 -0.00009 -0.00009 -0.00004 -0.00004 0.00004 -0.00001 0.00008 -0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00067 0.00116 -0.00304 0.00073 0.00021 -0.00035 -0.00023 -0.00043 0.00011 -0.00013 -0.00050 0.00006 -0.00034 -0.00003 -0.00020 -0.00033 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00008 -0.00081 0.00089 0.00074 -0.00083 0.00058 0.00025 -0.00054 -0.00059 0.00113 -0.00069 0.00038 0.00030 -0.00005 0.00017 -0.00012 -0.00027 -0.00012 0.00039 -0.00040 0.00109 -0.00069 0.00051 -0.00061 0.00010 0.00017 -0.00035 0.00018 0.00033 0.00041 0.00040 -0.00042 -0.00042 -0.00033 0.00005 0.00005 0.00000 0.00000 0.00025 -0.00015 0.00030 -0.00009 0.00001 0.00002 -0.00005 -0.00003 0.00004 0.00004 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00028 0.00016 0.00016 -0.00008 -0.00009 -0.00003 -0.00004 0.00004 0.00007 0.00000 -0.00001 0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 2.39215 2.68559 2.82000 2.62934 2.55335 2.61167 2.71696 2.71248 2.65104 2.85382 2.61419 2.06600 2.06361 2.62641 2.06417 2.71329 2.06444 2.06835 2.08186 2.08802 2.08802 2.11065 2.12659 2.04594 2.06291 2.14264 2.03773 2.10282 2.06755 2.24659 1.96904 2.14404 2.01230 2.12684 2.11077 1.98759 2.18483 2.13709 2.03348 2.11261 2.11752 2.02396 2.14170 2.08158 2.08495 2.11665 2.09217 2.09746 2.09356 1.95329 1.91918 1.91918 1.90349 1.90348 1.86290 0.00004 -3.14155 3.14159 0.00000 -3.14141 -0.00011 0.00022 3.14153 0.00001 -3.14158 3.14156 -0.00002 0.00003 -3.14156 -0.00002 3.14153 0.00000 -3.14159 3.14159 0.00000 3.14139 -0.00020 0.00012 -3.14147 -0.00006 3.14153 3.14158 -0.00002 3.14146 1.02306 -1.02334 -0.00017 -2.11858 2.11821 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000780 0.000119 0.001941 0.000511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.649738e-06 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 1 2 2 2 3 3 4 5 6 6 7 7 8 9 9 10 10 11 12 12 12 5 4 5 7 4 6 9 8 8 12 10 13 14 11 15 11 16 17 18 19 20 1.2655 1.4205 1.4939 1.391 1.3511 1.3822 1.4379 1.4356 1.4028 1.5102 1.3836 1.0932 1.0922 1.3899 1.0924 1.436 1.0924 1.0945 1.1017 1.105 1.105 -DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 4 2 2 3 1 1 2 3 3 8 2 2 10 5 5 6 4 4 11 7 7 11 9 9 10 6 6 6 18 18 19 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 5 7 7 6 3 9 9 2 8 8 8 12 12 10 13 13 6 14 14 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 120.9358 121.8912 117.173 118.154 122.8115 116.7199 120.4686 118.4931 128.7542 112.7528 122.8841 115.2745 121.8414 120.9411 113.8705 125.1885 122.4618 116.5165 121.0217 121.348 115.9021 122.7499 119.2368 119.4938 121.2695 119.863 120.1956 119.9414 111.8963 109.9378 109.9377 109.0864 109.0856 106.7554 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 7 7 4 4 7 7 4 4 5 5 6 6 4 4 2 2 3 3 1 1 2 2 3 3 12 12 3 3 3 8 8 8 2 2 13 13 4 4 15 15 7 7 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 4 4 6 6 9 9 9 9 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 3 9 3 9 1 8 1 8 10 13 10 13 2 9 8 12 11 15 11 15 6 14 6 14 5 14 5 14 18 19 20 18 19 20 11 16 11 16 10 17 10 17 9 17 9 -0.0008 -180.0008 180.0 0.0 -180.0038 0.0023 -0.0046 180.0015 -0.0001 -180.0003 180.0007 0.0005 -0.0006 -180.0006 0.0003 180.0005 0.0001 -180.0 180.0001 0.0 180.0043 0.0042 -0.0026 -180.0026 0.0014 180.0015 180.0012 0.0013 179.9905 58.6126 -58.6327 -0.0094 -121.3872 121.3674 0.0001 -180.0 180.0003 0.0002 -0.0001 -180.0 -180.0 0.0 0.0 -180.0 180.0001 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s4;s7;s9s10;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.294821 0.000000 4.091419 2.416468 0.000000 3.588271 1.422647 1.344688 0.000000 1.210853 1.498102 2.888646 2.534049 0.000000 3.621170 2.777984 1.386900 2.362016 2.463430 0.000000 2.713905 1.409856 3.692640 2.455556 2.511809 4.187489 0.000000 2.402059 2.445236 2.421179 2.785967 1.425752 1.380335 3.747324 0.000000 4.750863 2.456055 2.426743 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152.10909999999996 AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s4;s7;s9s10;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.374241 0.000000 4.186001 2.433780 0.000000 3.664560 1.420539 1.351064 0.000000 1.265518 1.493891 2.924265 2.536044 0.000000 3.687279 2.773123 1.382221 2.344827 2.488122 0.000000 2.735718 1.391003 3.701919 2.457777 2.462633 4.164103 0.000000 2.436611 2.439591 2.446212 2.781388 1.435613 1.402816 3.710318 0.000000 4.807702 2.433557 2.421356 1.437874 3.823639 3.675252 2.803831 4.218660 0.000000 4.119173 2.414224 4.203981 2.852957 3.752762 5.013179 1.383638 4.853766 2.445668 0.000000 4.994407 2.800837 3.691759 2.465458 4.293770 4.810227 2.432567 5.058880 1.389853 1.435987 0.000000 4.980830 4.281656 2.444159 3.692873 3.878532 1.510246 5.672248 2.546400 4.863947 6.470945 6.121911 0.000000 2.266143 2.088266 4.521554 3.397389 2.537094 4.717930 1.093248 3.953029 3.892897 2.202962 3.461043 6.215059 0.000000 2.715437 3.435225 3.431297 3.873284 2.157300 2.177158 4.601923 1.092198 5.310751 5.830325 6.128473 2.784161 4.654175 0.000000 5.760611 3.404590 2.606507 2.152483 4.682629 3.983244 3.895222 4.817738 1.092419 3.456994 2.183527 4.904450 4.982584 5.888710 0.000000 4.742115 3.398301 5.296315 3.945261 4.606513 6.075349 2.143881 5.816202 3.440784 1.092438 2.209981 7.546387 2.552127 6.740663 4.375910 0.000000 6.060368 3.895326 4.577368 3.457398 5.388029 5.786762 3.422412 6.128232 2.158675 2.197491 1.094522 7.021252 4.379201 7.204986 2.531462 2.549365 0.000000 5.018958 4.837069 3.386555 4.514383 4.100879 2.176113 6.210311 2.666565 5.792481 7.162580 6.978430 1.101671 6.592288 2.445720 5.933760 8.207676 7.932384 0.000000 5.637321 4.753977 2.724944 4.004015 4.510866 2.154048 6.114597 3.269615 5.017543 6.799296 6.319974 1.104975 6.728378 3.554432 4.912387 7.879041 7.146259 1.797432 0.000000 5.637215 4.753990 2.725087 4.004121 4.510774 2.154048 6.114615 3.269504 5.017711 6.799372 6.320115 1.104977 6.728348 3.554258 4.912615 7.879109 7.146429 1.797424 1.773675 0.000000 1.6231918 0.8475805 0.5587761 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 20376 LenC2= 3725 LenP2D= 13371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.25D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.538997575398 -531.590877036018 -0.051879460620 -531.696316747256 -0.105439711238 -529.183427906180 2.512888841076 -531.562337224157 -2.378909317978 -531.768168571600 -0.205831347443 -531.792980696703 -0.024812125103 -531.798057148939 -0.005076452236 -531.798827806271 -0.000770657331 -531.798889298393 -0.000061492122 -531.798896655957 -0.000007357564 -531.799014890993 -0.000118235037 -531.799014205220 0.000000685773 -531.799015202302 -0.000000997082 -531.799015184774 0.000000017528 -531.799015225653 -0.000000040879 -531.799015227432 -0.000000001779 -531.799015227565 -0.000000000133 -531.799015227599 -0.000000000033 -531.799015227605 -0.000000000006 -531.799015228 20 5.296402063578e+02 -2.540055566588e+03 8.279583229733e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.77354348e-01 8.39632117e-01 -2.35933317e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005716798 -0.080163437 -0.000002287 -0.012386230 0.013749983 0.000000473 0.002801387 0.007628860 -0.000001120 0.001960921 -0.002226539 -0.000000030 -0.008582700 0.059944139 -0.000001258 -0.012530944 0.011920634 0.000004422 0.021771984 -0.015566885 0.000000608 0.007232202 -0.012711396 0.000001248 0.024211824 0.007889561 0.000001248 -0.012661745 0.008234823 -0.000000428 -0.020997969 -0.006728504 -0.000000671 0.011599434 0.007434124 -0.000000101 0.003580225 0.006281077 0.000000203 0.002168766 -0.000377264 -0.000000505 0.001302951 -0.001065308 -0.000000281 -0.001063875 -0.003807980 -0.000000282 -0.000564402 0.002370286 0.000000297 0.001333154 -0.003586903 -0.000000272 -0.001730239 0.000389948 0.001390842 -0.001727946 0.000390784 -0.001392107 0.080163437 0.014961850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.806385771194 -531.806389032584 -0.000003261389 -531.806369304111 0.000019728472 -531.806417179543 -0.000047875432 -531.806419147946 -0.000001968403 -531.806419255833 -0.000000107887 -531.806419292516 -0.000000036683 -531.806419294050 -0.000000001534 -531.806419294132 -0.000000000082 -531.806419294143 -0.000000000010 -531.806419294133 0.000000000010 -531.806419294 11 5.292908939413e+02 -2.532999236888e+03 8.245992540103e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -18.742643 -14.089396 -13.999956 -10.010796 -10.002564 -9.970365 -9.962704 -9.946449 -9.939745 -9.937401 -9.911623 -9.896857 -0.967231 -0.919332 -0.856595 -0.773041 -0.734624 -0.702834 -0.662765 -0.612523 -0.602086 -0.569941 -0.508020 -0.494702 -0.473314 -0.447713 -0.429099 -0.424471 -0.401257 -0.384952 -0.380507 -0.368402 -0.350136 -0.344443 -0.343570 -0.339597 -0.317322 -0.285894 -0.250869 -0.225772 -0.219600 -0.198554 -0.097931 -0.083118 -0.033151 0.027524 0.079066 0.082815 0.093803 0.103375 0.108115 0.113595 0.133695 0.137751 0.151867 0.161404 0.167372 0.171321 0.186552 0.205620 0.220480 0.223949 0.228027 0.252491 0.252857 0.254536 0.255641 0.279556 0.298825 0.304192 0.307183 0.323576 0.331648 0.341589 0.344806 0.348799 0.352278 0.355131 0.377874 0.396176 0.400560 0.414834 0.437150 0.444983 0.445427 0.459926 0.476418 0.499957 0.539736 0.547122 0.563071 0.573915 0.596109 0.600040 0.622142 0.635487 0.673004 0.692215 0.744610 0.784367 0.790408 0.826584 0.843070 0.854343 0.875644 0.910949 0.934782 0.948855 0.965354 0.981357 0.996719 1.019434 1.047408 1.063835 1.110643 1.126066 1.177173 1.262561 1.297740 1.318313 1.351466 1.432394 1.488358 1.705710 22.285517 22.392761 22.453092 22.514994 22.527194 22.621062 22.632575 22.699567 22.703315 31.453591 31.558356 41.563783 29.117455 22.044354 22.045033 15.957023 15.955930 15.955068 15.956760 15.955809 15.955055 15.954137 15.953066 15.955265 2.193168 2.257090 1.958164 1.674485 1.683640 1.761946 1.508134 1.630369 1.636148 1.658222 1.602074 1.448269 1.431495 1.282194 1.172347 1.308158 1.348207 1.523068 1.000309 1.775564 1.340915 1.657669 1.362382 1.563687 1.219133 1.478333 1.316919 1.997279 2.334856 1.716267 1.567500 1.648287 1.924127 1.730313 1.667363 2.058149 1.451542 1.255489 1.367166 1.253648 1.582712 1.981099 1.402624 1.270498 1.495507 0.895162 1.277435 1.407637 1.462865 1.204508 1.513863 1.258936 1.451029 1.901590 1.670132 1.292904 2.007844 1.316763 1.419456 1.951743 1.733957 1.739794 1.658517 1.421513 2.194112 1.417281 2.055152 1.505079 2.335756 2.180630 2.325367 2.411598 1.427474 1.490795 2.241904 3.042725 3.258441 2.778349 2.118760 1.627590 2.124265 3.390759 2.273210 2.272648 2.000733 2.250908 2.014701 2.615361 2.361716 2.739745 2.683568 2.898271 2.844841 2.759598 2.964394 2.801860 2.779064 2.958781 2.777108 2.972918 2.715582 2.524283 2.642658 2.719250 2.658738 2.730419 2.866590 2.705355 3.302311 3.441249 4.158405 5.196764 57.405065 57.409812 57.405647 57.405716 57.399055 57.397856 57.390758 57.388656 57.386529 80.074738 80.068762 105.843276 5.292908939413D+02 PT413.800S 2018-03-25T19:46:51.000+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 O N N C C C C C C C C C H H H H H H H H -0.233215 -0.274046 -0.052600 0.124321 0.270137 0.259035 -0.125361 -0.513150 -0.301571 -0.236276 -0.159278 -0.785912 0.291752 0.255756 0.271825 0.239059 0.247864 0.226915 0.247374 0.247372 0.00000 -9.97037 -9.96270 -9.94645 -9.93974 -9.93740 -9.91162 -9.89686 -0.96723 -0.91933 -0.85660 -0.77304 -0.73462 -0.70283 -0.66277 -0.61252 -0.60209 -0.56994 -0.50802 -0.49470 -0.47331 -0.44771 -0.42910 -0.42447 -0.40126 -0.38495 -0.38051 -0.36840 -0.35014 -0.34444 -0.34357 -0.33960 -0.31732 -0.28589 -0.25087 -0.22577 -0.21960 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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 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 -18.74264 -14.08940 -13.99996 -10.01080 -10.00256 -9.97037 -9.96270 -9.94645 -9.93974 -9.93740 -9.91162 -9.89686 -0.96723 -0.91933 -0.85660 -0.77304 -0.73462 -0.70283 -0.66277 -0.61252 -0.60209 -0.56994 -0.50802 -0.49470 -0.47331 -0.44771 -0.42910 -0.42447 -0.40126 -0.38495 -0.38051 -0.36840 -0.35014 -0.34444 -0.34357 -0.33960 -0.31732 -0.28589 -0.25087 -0.22577 -0.21960 -0.19855 -0.09793 -0.08312 -0.03315 0.02752 0.07907 0.08281 0.09380 0.10338 0.10811 0.11359 0.13369 0.13775 0.15187 0.16140 0.16737 0.17132 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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 1 O 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 C 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 1.13252 0.85918 0.97242 0.86395 1.28994 1.03419 1.05379 0.44404 0.22909 0.39396 1.15932 0.83085 0.84086 0.72999 1.00013 0.99299 1.06521 0.14642 0.07211 0.41206 1.15970 0.83032 0.88217 0.75347 0.90758 1.13505 0.90395 -0.14560 0.31459 0.30512 1.17443 0.81409 0.78116 0.29340 0.94026 0.81520 0.79700 -0.00031 0.06037 0.19233 1.17455 0.81402 0.79321 0.20823 0.87047 0.84606 0.77171 0.02645 0.04001 0.17876 1.17450 0.81403 0.77792 0.34323 0.89243 0.91303 0.72404 -0.14171 0.05452 0.21558 1.17440 0.81414 0.76841 0.46748 0.84028 0.98584 0.75884 0.01050 0.10587 0.20151 1.17428 0.81409 0.74406 0.55072 0.91524 0.91495 0.82056 0.20844 0.07792 0.27327 1.17438 0.81408 0.75764 0.53574 0.90642 0.95408 0.75813 -0.01243 0.19561 0.22382 1.17434 0.81418 0.74960 0.54875 0.94347 0.90935 0.77612 0.12053 -0.04335 0.24404 1.17444 0.81414 0.76118 0.51655 0.94626 0.92111 0.72977 0.07488 -0.01064 0.23548 1.17419 0.81428 0.72613 0.72633 0.87729 0.92669 0.93253 0.15394 0.21273 0.22545 0.50209 0.20026 0.50923 0.23609 0.50919 0.21935 0.51170 0.24866 0.51348 0.23871 0.51071 0.26450 0.50484 0.24998 0.50484 0.24998 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N C C C C C C C C C H H H H H H H H -0.273088 -0.249941 -0.046350 0.132057 0.276534 0.232429 -0.127266 -0.493523 -0.307465 -0.237043 -0.163175 -0.769557 0.297650 0.254673 0.271451 0.239639 0.247816 0.224787 0.245186 0.245186 0.00000 -8.42171275e-01 9.73850477e-01 -2.20777920e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1406 2.4753 -0.0001 3.2725 -51.8220 -79.3793 -72.0481 0.7124 0.0002 0.0002 15.9278 -11.6295 -4.2983 0.7124 0.0002 0.0002 -18.7018 31.8588 -0.0203 -21.9286 2.1849 -0.0050 2.3953 -2.1501 -0.0067 -0.0011 -1470.2602 -948.6457 -81.3012 -29.3042 -0.0141 -19.0487 -0.0108 -0.0204 -0.0150 -378.8611 -319.7192 -157.8477 -0.0042 -0.0071 -0.6137 0 -531.8064193 4.955E-9 2.663E-4 11.8419186,-8.6462294,-3.1956892,0.5296604,0.000155,0.0001683 C01[X(C9H8N2O1)] -0.8421713 0.9738505 -0.0000221 @ -0.000044445 -0.000094409 -0.000005771 0.000983898 -0.001080746 -0.000004150 0.000068251 -0.000325162 -0.000000113 -0.000313617 0.000525255 -0.000000950 -0.000407322 0.000832741 0.000014203 0.000201538 0.000196968 0.000000463 -0.000608220 0.000130714 -0.000000073 -0.000006719 -0.000091399 -0.000003789 0.000112341 0.000132804 0.000000214 0.000332133 -0.000066982 0.000000097 0.000041726 -0.000043880 0.000000086 -0.000290113 -0.000101477 0.000000083 -0.000035764 -0.000018379 0.000000321 -0.000107858 0.000010042 -0.000000577 -0.000112028 -0.000052150 -0.000000025 -0.000005416 -0.000022136 0.000000003 -0.000003143 -0.000001275 -0.000000031 0.000061043 0.000051679 -0.000000120 0.000066970 0.000008862 -0.000033461 0.000066747 0.000008929 0.000033591 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s4;s7;s9s10;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278093 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s4;s7;s9s10;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18689.inp" -scrdir="/scratch/" chk=000278093-Freq.chk nprocshared=4 mem=3GB #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 000278093 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001213 0.000275 0.002975 0.001049 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.649583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 647.3026796410 136 320 136 42 42 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s4;s7;s9s10;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.374242 0.000000 4.186001 2.433780 0.000000 3.664560 1.420539 1.351063 0.000000 1.265517 1.493892 2.924265 2.536044 0.000000 3.687279 2.773124 1.382220 2.344827 2.488123 0.000000 2.735719 1.391003 3.701919 2.457778 2.462633 4.164104 0.000000 2.436611 2.439592 2.446211 2.781389 1.435614 1.402816 3.710319 0.000000 4.807702 2.433556 2.421357 1.437874 3.823639 3.675253 2.803831 4.218660 0.000000 4.119174 2.414224 4.203981 2.852957 3.752762 5.013179 1.383638 4.853766 2.445667 0.000000 4.994406 2.800836 3.691759 2.465458 4.293770 4.810227 2.432566 5.058880 1.389853 1.435986 0.000000 4.980830 4.281657 2.444159 3.692873 3.878533 1.510245 5.672249 2.546399 4.863948 6.470945 6.121911 0.000000 2.266144 2.088266 4.521554 3.397389 2.537094 4.717930 1.093247 3.953030 3.892896 2.202962 3.461042 6.215060 0.000000 2.715436 3.435226 3.431296 3.873284 2.157300 2.177158 4.601923 1.092198 5.310751 5.830325 6.128472 2.784161 4.654175 0.000000 5.760610 3.404589 2.606507 2.152482 4.682629 3.983244 3.895222 4.817738 1.092418 3.456993 2.183527 4.904450 4.982583 5.888710 0.000000 4.742116 3.398301 5.296316 3.945261 4.606513 6.075350 2.143881 5.816202 3.440784 1.092439 2.209981 7.546387 2.552127 6.740663 4.375909 0.000000 6.060368 3.895326 4.577368 3.457398 5.388029 5.786762 3.422412 6.128232 2.158675 2.197491 1.094522 7.021252 4.379200 7.204986 2.531462 2.549365 0.000000 5.018957 4.837069 3.386554 4.514384 4.100879 2.176113 6.210311 2.666565 5.792481 7.162581 6.978430 1.101672 6.592288 2.445719 5.933761 8.207676 7.932384 0.000000 5.637320 4.753977 2.724944 4.004015 4.510866 2.154048 6.114598 3.269614 5.017543 6.799296 6.319974 1.104975 6.728379 3.554432 4.912387 7.879041 7.146259 1.797432 0.000000 5.637214 4.753990 2.725087 4.004121 4.510774 2.154047 6.114615 3.269503 5.017711 6.799371 6.320114 1.104977 6.728348 3.554257 4.912615 7.879109 7.146429 1.797424 1.773676 0.000000 C9H8N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,7,8,6,4,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1/rA:20O1NN2C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;s2s3;s1s2;s3;s2;s5s6;s4;s7;s9s10;s6;s7;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.6231921 0.8475804 0.5587761 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= 3916 NPrTT= 20376 LenC2= 3725 LenP2D= 13371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.25D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -531.547786840013 -531.583918247466 -0.036131407453 -531.690383782489 -0.106465535023 -528.964607715739 2.725776066750 -531.593205679301 -2.628597963562 -531.777325720504 -0.184120041203 -531.801309672132 -0.023983951628 -531.805719524686 -0.004409852554 -531.806315275077 -0.000595750391 -531.806378835730 -0.000063560653 -531.806388777044 -0.000009941315 -531.806418342409 -0.000029565365 -531.806416699905 0.000001642504 -531.806418567619 -0.000001867714 -531.806418597256 -0.000000029636 -531.806418613473 -0.000000016217 -531.806418616489 -0.000000003016 -531.806418616619 -0.000000000130 -531.806418616629 -0.000000000010 -531.806418616636 -0.000000000007 -531.806418617 20 5.292908398073e+02 -2.532998978002e+03 8.245990399368e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.27D-15 1.59D-09 XBig12= 5.06D+02 1.35D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.27D-15 1.59D-09 XBig12= 1.40D+02 1.67D+00. 60 vectors produced by pass 2 Test12= 6.27D-15 1.59D-09 XBig12= 9.18D-01 9.98D-02. 60 vectors produced by pass 3 Test12= 6.27D-15 1.59D-09 XBig12= 6.92D-04 3.35D-03. 45 vectors produced by pass 4 Test12= 6.27D-15 1.59D-09 XBig12= 1.67D-07 4.95D-05. 11 vectors produced by pass 5 Test12= 6.27D-15 1.59D-09 XBig12= 1.31D-11 4.49D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.59D-09 XBig12= 1.14D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.610 -1.941 129.558 -0.003 -0.002 48.964 354.691 9.809 329.717 -0.006 -0.007 74.250 (Enter /mnt/data/applications/G09/g09/l716.exe) PT623.100S 2018-03-25T19:49:34.000+02:00 -18.74265 -14.08940 -13.99996 -10.01080 -10.00257 -9.97037 -9.96271 -9.94646 -9.93975 -9.93740 -9.91162 -9.89685 -0.96723 -0.91933 -0.85660 -0.77304 -0.73463 -0.70284 -0.66277 -0.61252 -0.60209 -0.56994 -0.50802 -0.49470 -0.47332 -0.44772 -0.42911 -0.42448 -0.40126 -0.38495 -0.38051 -0.36841 -0.35014 -0.34445 -0.34357 -0.33960 -0.31733 -0.28590 -0.25087 -0.22578 -0.21961 -0.19855 -0.09793 -0.08312 -0.03316 0.02752 0.07905 0.08280 0.09380 0.10337 0.10811 0.11359 0.13369 0.13775 0.15187 0.16138 0.16737 0.17131 0.18655 0.20561 0.22047 0.22385 0.22801 0.25245 0.25284 0.25454 0.25565 0.27950 0.29882 0.30419 0.30712 0.32356 0.33158 0.34155 0.34481 0.34878 0.35225 0.35511 0.37786 0.39617 0.40055 0.41482 0.43716 0.44496 0.44544 0.45991 0.47641 0.49995 0.53974 0.54713 0.56307 0.57394 0.59611 0.60004 0.62217 0.63550 0.67300 0.69219 0.74463 0.78436 0.79036 0.82656 0.84307 0.85435 0.87564 0.91093 0.93477 0.94883 0.96530 0.98136 0.99664 1.01943 1.04738 1.06384 1.11062 1.12606 1.17716 1.26256 1.29770 1.31830 1.35144 1.43240 1.48834 1.70570 22.28551 22.39276 22.45309 22.51499 22.52719 22.62106 22.63258 22.69957 22.70331 31.45359 31.55835 41.56378 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 O N N C C C C C C C C C H H H H H H H H -0.273077 -0.249725 -0.046250 0.131648 0.276528 0.232479 -0.127402 -0.493510 -0.307337 -0.236980 -0.163180 -0.769595 0.297670 0.254669 0.271451 0.239646 0.247816 0.224780 0.245184 0.245184 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.273077 -0.249725 -0.046250 0.131648 0.276528 0.232479 0.170267 -0.238840 -0.035886 0.002666 0.084636 -0.054446 0.00000 7.79183899e-01 -1.02493723e+00 -2.17975361e-05 1.72610428e+02 -1.94128721e+00 1.29558373e+02 -2.53908291e-03 -2.40290964e-03 4.89635627e+01 -10.7506 -0.0006 0.0003 0.0004 2.9337 9.2548 94.4833 101.1717 155.8999 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 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 94.4787 101.1684 155.8999 183.6448 263.6324 281.4018 327.3362 419.1453 430.8308 486.5012 523.7261 534.9029 574.8146 619.2776 651.5451 674.1794 714.0828 763.0921 783.8306 842.5780 852.6326 879.5113 958.8806 979.7624 998.0793 1011.7475 1018.1044 1040.2745 1046.1894 1117.4459 1146.2259 1172.7226 1204.4029 1255.0464 1300.2981 1330.2340 1392.5923 1409.5907 1435.2457 1453.0751 1458.0584 1488.4987 1520.1580 1551.2376 1630.8410 1664.6841 2991.8826 3075.8107 3110.5080 3155.3076 3173.1401 3183.9386 3188.4578 3195.7335 1.6170 1.7215 4.6827 4.1440 3.2013 5.2296 5.7632 3.4112 6.3459 5.8724 3.0256 6.8422 6.5720 3.8954 5.8085 3.3503 5.3602 4.3093 1.3622 5.7695 1.4540 1.4253 5.3065 1.3287 1.3112 1.5192 2.1947 5.8615 1.5879 1.7656 1.8384 2.3072 1.5742 1.5510 3.4503 2.2032 1.2723 2.1493 3.5182 1.0458 1.2563 4.1063 4.3495 6.6739 6.1049 9.5077 1.0368 1.0970 1.1005 1.0889 1.0895 1.0923 1.0959 1.1009 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