Gaussian 09 GINC-KIMIK2033 CBGUSER 000014267 EM64L-G09RevD.01 20-Apr-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 86.07090000000001 0 1 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2921.inp" -scrdir="/scratch/" chk=000014267.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 000014267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 3 8 9 10 11 5 12 13 6 14 15 7 16 17 18 19 20 1.4556 1.4558 1.458 1.5008 1.0824 1.0819 1.0826 1.082 1.5278 1.0985 1.099 1.5291 1.0975 1.0974 1.5203 1.0962 1.0962 1.0945 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 1 1 3 3 8 1 1 2 2 10 1 1 1 5 5 12 4 4 4 6 6 14 5 5 5 7 7 16 6 6 6 18 18 19 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 8 9 8 9 9 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 110.6403 110.594 118.7797 115.6727 118.4393 117.8889 115.4311 115.5131 119.97 117.7409 118.6207 114.816 110.329 108.7011 114.238 107.9985 109.2102 106.111 111.1902 109.8084 109.7903 109.2364 109.5934 107.1318 111.5119 109.8757 109.8997 109.0608 109.1638 107.2254 110.2612 111.005 110.9948 108.0798 108.0807 108.3131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 2 2 2 3 3 3 8 8 9 9 1 1 1 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 9 10 11 5 12 13 5 12 13 10 11 10 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 -4.6369 -148.5031 148.536 4.2395 -178.5999 63.1518 -55.1222 -111.7624 129.9892 11.7153 -147.1818 -1.3688 -0.1312 145.6818 179.1275 58.1154 -59.4238 -62.1944 176.7936 59.2544 52.7783 -68.2337 174.2271 178.5569 57.5094 -60.2493 -60.0959 178.8566 61.0979 56.9932 -64.0543 178.187 179.9352 -60.3228 60.1985 -58.5432 61.1988 -178.2799 58.3139 178.0559 -61.4228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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= 2346 NPrTT= 11511 LenC2= 2275 LenP2D= 8271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.86D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00365 0.00390 0.00471 0.00499 0.02486 0.03525 0.03580 0.03615 0.04186 0.04391 0.04463 0.04664 0.04869 0.04978 0.05548 0.05622 0.05666 0.08301 0.08388 0.09214 0.12188 0.12230 0.12243 0.12340 0.12659 0.14816 0.16000 0.16006 0.16016 0.17224 0.18395 0.21031 0.21947 0.23040 0.29197 0.29735 0.29923 0.30746 0.32983 0.33834 0.33881 0.33987 0.34013 0.34107 0.34164 0.34282 0.34296 0.34437 0.34824 0.35709 0.35717 0.35842 0.35983 0.40474 RFO step: Lambda=-7.15880571D-08. 1 2 3 0.00121741 0.00000103 0.00000000 0.00000073 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.84989 2.85149 2.81785 2.87707 2.07809 2.06808 2.06827 2.07835 2.90918 2.09280 2.11739 2.92032 2.09608 2.09261 2.91788 2.09616 2.09713 2.08923 2.09047 2.09076 2.02259 2.01563 2.06221 2.01763 2.04012 2.10000 2.00741 2.01695 2.06003 2.10098 2.04143 2.00783 1.92702 1.87183 1.96165 1.91557 1.91166 1.87473 1.96856 1.90808 1.89408 1.91275 1.91708 1.86005 1.96603 1.90765 1.91144 1.91057 1.90957 1.85529 1.94607 1.93635 1.93709 1.88204 1.88190 1.87767 -0.00614 -2.48496 2.47234 -0.00308 -2.71960 1.47710 -0.57942 -1.53094 2.66576 0.60924 -2.58071 0.00355 -0.00173 2.58252 -3.10825 1.04225 -0.98000 -1.04841 3.10209 1.07983 1.00577 -1.12691 3.13402 3.14040 1.01252 -1.01349 -1.01273 -3.14060 1.11657 1.02517 -1.10271 -3.12872 -3.13760 -1.03948 1.04715 -1.01137 1.08674 -3.10981 1.01523 3.11334 -1.08321 0.00001 0.00002 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00003 0.00003 -0.00001 -0.00002 -0.00004 0.00003 -0.00002 0.00003 0.00000 0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00007 -0.00007 0.00008 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00020 -0.00009 0.00001 0.00012 -0.00004 -0.00001 -0.00001 -0.00016 0.00008 0.00007 0.00002 0.00007 -0.00002 0.00002 -0.00005 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00041 -0.00028 -0.00022 -0.00001 0.00185 0.00188 0.00187 0.00187 0.00191 0.00190 -0.00024 0.00008 -0.00010 0.00022 0.00024 0.00027 0.00022 0.00023 0.00025 0.00020 0.00019 0.00021 0.00016 0.00021 0.00021 0.00021 0.00022 0.00022 0.00023 0.00021 0.00021 0.00021 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00017 -0.00008 -0.00007 0.00003 0.00009 0.00004 0.00005 0.00000 -0.00004 0.00015 0.00009 -0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 0.00003 0.00003 0.00028 -0.00024 0.00046 -0.00010 0.00024 -0.00031 -0.00018 -0.00024 0.00025 -0.00010 0.00014 -0.00003 0.00011 -0.00033 0.00000 0.00013 0.00000 0.00009 -0.00011 0.00002 0.00008 -0.00002 0.00001 0.00003 0.00007 -0.00004 -0.00009 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00001 -0.00054 -0.00074 -0.00040 -0.00035 0.00030 0.00028 0.00037 0.00023 0.00020 0.00030 0.00022 0.00023 -0.00030 -0.00029 0.00004 0.00012 0.00003 -0.00022 -0.00013 -0.00022 -0.00003 0.00006 -0.00004 0.00020 0.00016 0.00020 0.00013 0.00009 0.00014 0.00017 0.00013 0.00017 0.00021 0.00022 0.00019 0.00021 0.00022 0.00019 0.00026 0.00028 0.00024 -0.00009 0.00010 -0.00015 0.00001 0.00002 0.00007 0.00002 0.00003 0.00002 -0.00004 0.00014 0.00011 -0.00002 0.00000 0.00006 0.00001 0.00001 0.00002 0.00002 0.00002 0.00029 -0.00044 0.00037 -0.00009 0.00036 -0.00034 -0.00019 -0.00025 0.00009 -0.00002 0.00021 -0.00001 0.00017 -0.00035 0.00002 0.00008 -0.00004 0.00010 -0.00010 0.00006 0.00008 -0.00006 -0.00002 0.00005 0.00011 -0.00006 -0.00010 0.00001 0.00000 0.00004 0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00095 -0.00102 -0.00062 -0.00036 0.00215 0.00216 0.00224 0.00210 0.00211 0.00219 -0.00003 0.00031 -0.00040 -0.00007 0.00028 0.00039 0.00025 0.00001 0.00012 -0.00002 0.00016 0.00027 0.00013 0.00040 0.00036 0.00041 0.00036 0.00032 0.00036 0.00038 0.00034 0.00038 0.00026 0.00027 0.00023 0.00026 0.00027 0.00023 0.00031 0.00032 0.00028 2.84980 2.85159 2.81770 2.87709 2.07811 2.06815 2.06830 2.07839 2.90919 2.09276 2.11753 2.92043 2.09606 2.09261 2.91794 2.09618 2.09713 2.08925 2.09049 2.09078 2.02288 2.01519 2.06258 2.01754 2.04048 2.09966 2.00722 2.01670 2.06012 2.10096 2.04163 2.00782 1.92720 1.87148 1.96167 1.91566 1.91162 1.87483 1.96846 1.90814 1.89417 1.91268 1.91706 1.86010 1.96614 1.90758 1.91134 1.91058 1.90957 1.85533 1.94611 1.93631 1.93706 1.88204 1.88191 1.87767 -0.00709 -2.48598 2.47172 -0.00344 -2.71745 1.47926 -0.57718 -1.52884 2.66787 0.61143 -2.58073 0.00386 -0.00214 2.58245 -3.10797 1.04264 -0.97975 -1.04840 3.10221 1.07982 1.00593 -1.12664 3.13415 3.14080 1.01289 -1.01308 -1.01237 -3.14029 1.11694 1.02555 -1.10237 -3.12833 -3.13734 -1.03921 1.04738 -1.01112 1.08701 -3.10958 1.01554 3.11366 -1.08293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000016 0.003933 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.635628e-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 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 2 3 4 3 8 9 10 11 5 12 13 6 14 15 7 16 17 18 19 20 1.5081 1.5089 1.4911 1.5225 1.0997 1.0944 1.0945 1.0998 1.5395 1.1075 1.1205 1.5454 1.1092 1.1074 1.5441 1.1092 1.1098 1.1056 1.1062 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 1 1 3 3 8 1 1 2 2 10 1 1 1 5 5 12 4 4 4 6 6 14 5 5 5 7 7 16 6 6 6 18 18 19 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 4 8 9 8 9 9 10 11 10 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 115.8859 115.4871 118.1561 115.6015 116.8904 120.3211 115.0161 115.5628 118.031 120.3773 116.9651 115.0401 110.4103 107.2478 112.3941 109.7543 109.5301 107.4139 112.7903 109.3252 108.523 109.5923 109.8403 106.573 112.6453 109.3001 109.5177 109.4673 109.4101 106.3005 111.5016 110.9448 110.9872 107.8328 107.8248 107.5823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 2 2 2 3 3 3 8 8 9 9 1 1 1 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 3 3 4 4 4 4 4 4 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 9 10 11 5 12 13 5 12 13 10 11 10 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 -0.3517 -142.3779 141.6545 -0.1764 -155.8218 84.6316 -33.1985 -87.7165 152.7368 34.9068 -147.8636 0.2032 -0.0993 147.9675 -178.0896 59.7167 -56.1499 -60.0697 177.7366 61.8699 57.6263 -64.5674 179.566 179.9316 58.0133 -58.0684 -58.025 -179.9433 63.975 58.7378 -63.1805 -179.2622 -179.771 -59.5578 59.9972 -57.9473 62.2659 -178.1792 58.1682 178.3814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.455569 0.000000 1.455828 1.500768 0.000000 1.457998 2.395955 2.395498 0.000000 2.451068 3.750872 3.407600 1.527817 0.000000 3.806925 4.917731 4.650883 2.522157 1.529100 0.000000 4.971756 6.231829 5.825194 3.875817 2.520825 1.520346 0.000000 2.192591 1.082442 2.229628 2.526774 4.040515 4.933266 6.369589 0.000000 2.157240 1.081903 2.223017 3.320578 4.561645 5.816961 7.065019 1.829751 0.000000 2.156166 2.221883 1.082572 3.319798 4.085568 5.437292 6.458077 3.115775 2.510747 0.000000 2.205429 2.231292 1.081994 2.546709 3.512036 4.498419 5.705858 2.534643 3.113357 1.823707 0.000000 2.087947 2.656238 3.186759 1.098504 2.139651 2.755129 4.148361 2.508303 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0.00015 0.00028 0.00024 -0.00032 0.00371 -0.00069 0.00204 -0.00946 0.01622 -0.00671 -0.02052 -0.02415 -0.00367 -0.02969 -0.02723 0.05860 -0.01632 -0.09862 -0.00716 -0.05955 0.05284 0.12514 0.08206 0.07065 -0.00946 -0.00672 0.16770 0.39482 -0.09017 -0.33583 -0.61601 -0.05563 -0.06039 -0.48440 -0.04751 -0.60874 0.29884 -0.82913 1.67597 0.39933 -0.33258 -0.44315 0.56098 0.36566 -0.58114 -0.31568 -0.55462 -0.29443 0.16839 -0.00139 -0.01758 0.33286 -0.31190 -0.07898 0.30925 -0.19651 0.10674 0.28397 0.50055 0.20902 -0.22167 -0.90565 0.27468 0.46826 -0.48055 -0.23273 -0.14858 -0.11272 -0.85169 0.68907 -0.05552 -1.05340 0.34204 0.46723 1.03171 -0.55637 -0.73622 -0.97303 1.59577 -0.20860 -0.20342 -0.01562 -0.23962 0.01703 -0.15887 0.26910 -0.03756 -0.04236 -0.05652 0.09324 0.03326 -0.10726 -0.01114 -0.01239 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.15975 0.83029 0.87773 0.80757 0.87800 0.95322 1.11245 -0.01277 0.13192 0.30686 1.17419 0.81430 0.75009 0.57149 0.87055 0.88906 0.92936 0.12436 0.12147 0.19101 1.17421 0.81428 0.75211 0.57439 0.89553 0.88458 0.90459 0.15568 0.12487 0.18570 1.17432 0.81415 0.73838 0.61229 0.83745 0.91609 0.89745 0.03839 0.18104 0.19737 1.17427 0.81419 0.72847 0.58825 0.86057 0.90429 0.90969 0.05192 0.16745 0.16217 1.17425 0.81429 0.72578 0.58630 0.86629 0.90638 0.90398 0.05052 0.16658 0.16420 1.17422 0.81434 0.72702 0.66919 0.89113 0.91406 0.91759 0.16042 0.21098 0.21792 0.52015 0.25667 0.52114 0.23569 0.52163 0.23349 0.51968 0.25644 0.52000 0.26570 0.52101 0.30338 0.51728 0.28443 0.51610 0.27179 0.51941 0.28402 0.51978 0.28412 0.51621 0.26796 0.51537 0.27055 0.51557 0.27192 -0.1183 0.4662 -1.5598 1.6323 -44.1016 -43.9932 -46.5474 -0.0084 1.3990 0.7179 0.7791 0.8875 -1.6666 -0.0084 1.3990 0.7179 -23.9542 -0.8977 0.9071 -7.3968 1.2801 3.3049 -2.0280 0.3302 0.6589 0.4689 -1440.7053 -145.6053 -113.3090 12.3778 -32.5365 5.9238 1.2122 1.5848 4.3270 -255.7353 -258.5693 -45.9050 0.2094 -1.0699 1.3082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.508097 0.000000 1.508942 1.522481 0.000000 1.491140 2.541929 2.537090 0.000000 2.488891 3.835516 3.308850 1.539470 0.000000 3.876643 5.078339 4.680674 2.569284 1.545368 0.000000 5.059539 6.375881 5.746372 3.946767 2.570954 1.544077 0.000000 2.246950 1.099678 2.245374 2.703729 4.149323 5.142111 6.555435 0.000000 2.213224 1.094380 2.279898 3.434891 4.686011 5.986466 7.253192 1.850617 0.000000 2.213606 2.280601 1.094483 3.427922 3.931179 5.396880 6.278507 3.169199 2.628446 0.000000 2.246401 2.246352 1.099816 2.693712 3.312485 4.471488 5.506020 2.518560 3.169733 1.851067 0.000000 2.104579 2.971706 3.410308 1.107461 2.179199 2.818945 4.251953 3.011151 3.671520 4.278452 3.698633 0.000000 2.179912 2.683225 2.684260 1.120475 2.186031 2.801300 4.241135 2.441447 3.721694 3.722558 2.441334 1.795733 0.000000 2.731581 3.974673 3.036707 2.174962 1.109197 2.183587 2.802642 4.357553 4.863268 3.505882 2.844929 3.092639 2.542607 0.000000 2.689816 4.181118 3.708401 2.163185 1.107363 2.185413 2.811390 4.693890 4.837565 4.117354 3.979894 2.507928 3.093417 1.776872 0.000000 4.163232 5.316776 5.215866 2.797830 2.179843 1.109242 2.180874 5.314432 6.139906 5.987481 5.143288 2.591820 3.123462 3.097145 2.535971 0.000000 4.187220 5.150457 4.759684 2.801880 2.183036 1.109751 2.180513 5.011942 6.154825 5.584511 4.323154 3.153846 2.570944 2.542081 3.100176 1.775663 0.000000 6.003244 7.255945 6.707984 4.766825 3.535506 2.204053 1.105570 7.321943 8.160368 7.305118 6.396408 4.945086 4.927841 3.820831 3.826396 2.527383 2.528142 0.000000 5.205155 6.633605 6.027972 4.267292 2.834110 2.197524 1.106231 6.954235 7.398022 6.440115 5.969800 4.465527 4.805954 3.159621 2.622782 2.547130 3.106946 1.787487 0.000000 5.226101 6.501728 5.637548 4.271064 2.838266 2.198174 1.106381 6.725623 7.411962 6.067405 5.277346 4.816026 4.465435 2.617027 3.176294 3.107497 2.545908 1.787516 1.785288 0.000000 8.8528038 0.9872764 0.9461097 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= 95 95 95 95 95 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 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= 2346 NPrTT= 11511 LenC2= 2269 LenP2D= 8231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.64D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -290.524924956689 -290.587154493267 -0.062229536578 -290.705561271678 -0.118406778411 -290.705193104345 0.000368167333 -290.706505494000 -0.001312389654 -290.706536868983 -0.000031374984 -290.706539563692 -0.000002694708 -290.706544275884 -0.000004712192 -290.706544289938 -0.000000014054 -290.706544314522 -0.000000024584 -290.706544318715 -0.000000004192 -290.706544318839 -0.000000000124 -290.706544318845 -0.000000000006 -290.706544318845 0.000000000000 -290.706544319 14 2.897509411726e+02 -1.290246363695e+03 4.020539927647e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11824999. IVT= 47390 IEndB= 47390 NGot= 939524096 MDV= 928635211 LenX= 928635211 LenY= 928625554 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.65532970e-02 1.83414317e-01 -6.13674096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024716132 0.002865901 0.014372947 -0.029144942 0.008751389 -0.001331093 -0.024660627 -0.024155006 -0.006280308 0.027179634 0.008771400 0.015368388 0.000240781 0.002534003 -0.006662588 -0.000488074 -0.002701888 0.003191221 0.005949148 0.000926023 -0.001848170 0.000027897 0.007539458 -0.007201463 -0.006827008 0.003701422 0.005099814 -0.003779569 -0.008335918 0.001287072 0.004856568 -0.001293290 -0.009186036 0.000339262 0.006825394 0.002716019 -0.003286562 -0.001383756 -0.011446186 -0.001182910 -0.007130039 -0.000000516 -0.001522897 0.000590166 0.005675560 -0.000801612 0.008358598 -0.000083673 -0.001476516 -0.000029803 -0.008391622 0.007819774 0.001150925 -0.002126543 0.001418927 0.000369951 0.007034138 0.000622596 -0.007354929 -0.000186961 0.029144942 0.009251949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -290.718125870898 -290.718144495619 -0.000018624720 -290.718144466737 0.000000028882 -290.718144612062 -0.000000145325 -290.718144620105 -0.000000008043 -290.718144622170 -0.000000002065 -290.718144622189 -0.000000000019 -290.718144622192 -0.000000000003 -290.718144622 8 2.891582340534e+02 -1.278469249593e+03 3.965742999007e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11823985. IVT= 47390 IEndB= 47390 NGot= 939524096 MDV= 928635211 LenX= 928635211 LenY= 928625554 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= 4656 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 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 -13.994221 -9.918829 -9.918700 -9.915364 -9.889155 -9.883782 -9.878743 -0.872456 -0.716789 -0.664357 -0.591185 -0.549820 -0.525762 -0.509856 -0.439495 -0.425456 -0.407474 -0.378520 -0.362806 -0.337397 -0.327707 -0.317388 -0.305378 -0.288558 -0.277699 -0.274568 -0.261625 -0.179636 0.065557 0.075215 0.089712 0.095859 0.100183 0.105053 0.140112 0.149351 0.156081 0.158994 0.169535 0.178456 0.182985 0.190401 0.197972 0.213547 0.225222 0.239786 0.242977 0.247675 0.269842 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.15985 0.83029 0.87627 0.83156 0.86011 0.91213 1.11988 0.02164 0.12975 0.34684 1.17430 0.81434 0.74852 0.59364 0.84519 0.88251 0.91476 0.13042 0.11803 0.19324 1.17430 0.81434 0.74923 0.59429 0.88079 0.85149 0.90982 0.16547 0.09250 0.18696 1.17439 0.81419 0.73766 0.63101 0.81605 0.90731 0.89172 0.04291 0.17582 0.21135 1.17430 0.81424 0.72730 0.60119 0.85370 0.89046 0.91353 0.05074 0.14489 0.17652 1.17431 0.81431 0.72421 0.60598 0.85391 0.89308 0.90311 0.05325 0.15379 0.16715 1.17426 0.81437 0.72528 0.68389 0.88521 0.90005 0.91370 0.16796 0.19978 0.22503 0.51259 0.27791 0.51508 0.24756 0.51522 0.24725 0.51244 0.27567 0.51500 0.26105 0.51197 0.32728 0.51297 0.29479 0.51168 0.27751 0.51382 0.29273 0.51399 0.29605 0.51133 0.27406 0.51070 0.27662 0.51086 0.27949 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C H H H H H H H H H H H H H -0.088315 -0.414948 -0.419180 -0.402418 -0.346878 -0.343090 -0.689537 0.209501 0.237360 0.237528 0.211882 0.223948 0.160754 0.192243 0.210808 0.193449 0.189961 0.214610 0.212678 0.209645 0.00000 2.61749694e-02 1.63519320e-02 -6.11060308e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0665 0.0416 -1.5532 1.5551 -43.9170 -44.0722 -46.8307 0.4259 1.7996 -0.2030 1.0230 0.8678 -1.8908 0.4259 1.7996 -0.2030 -21.8687 -5.4992 0.2887 -6.8762 1.2159 2.5712 -1.4266 -1.8060 1.2895 2.3530 -1450.8016 -169.3068 -108.3763 8.9415 -23.9860 15.5061 5.9340 7.6871 3.2220 -269.1082 -263.7145 -47.3159 -3.8204 -1.6210 3.2101 0 -290.7181446 7.905E-9 2.754E-5 0.7605659,0.6451772,-1.4057431,0.3166625,1.3379374,-0.1509214 C01 [X(C6H13N1)] 0.026175 0.0163519 -0.6110603 @ 0.000010640 0.000105454 0.000058707 0.000068669 -0.000017920 -0.000055578 -0.000016342 -0.000012697 -0.000065415 0.000031743 -0.000045692 0.000040215 -0.000039383 -0.000022426 0.000006038 0.000019230 0.000002547 -0.000000899 0.000018390 0.000005576 -0.000005503 -0.000046501 0.000030847 0.000006918 -0.000019661 -0.000009535 0.000015159 0.000013931 -0.000002051 0.000017582 0.000010356 -0.000021917 -0.000014678 -0.000038663 -0.000021143 0.000023414 -0.000005401 0.000004483 -0.000045267 0.000004277 0.000005151 -0.000004707 0.000001769 -0.000005036 -0.000000851 -0.000002903 0.000006573 0.000011783 -0.000007818 0.000001483 0.000001441 0.000006624 0.000004578 0.000005300 -0.000005537 -0.000003121 0.000010750 -0.000003422 -0.000005152 -0.000004409 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000014267 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 86.07090000000001 0 1 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9661.inp" -scrdir="/scratch/" chk=000014267-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 000014267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000242 0.000061 0.011237 0.004578 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.848311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 302.0185470472 96 220 96 28 28 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 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.508098 0.000000 1.508942 1.522481 0.000000 1.491141 2.541930 2.537090 0.000000 2.488891 3.835516 3.308851 1.539470 0.000000 3.876644 5.078340 4.680675 2.569285 1.545368 0.000000 5.059539 6.375882 5.746373 3.946767 2.570954 1.544077 0.000000 2.246950 1.099678 2.245374 2.703729 4.149323 5.142111 6.555435 0.000000 2.213223 1.094380 2.279897 3.434890 4.686011 5.986466 7.253191 1.850618 0.000000 2.213605 2.280601 1.094483 3.427922 3.931179 5.396881 6.278507 3.169199 2.628446 0.000000 2.246401 2.246352 1.099816 2.693712 3.312485 4.471489 5.506020 2.518561 3.169734 1.851067 0.000000 2.104580 2.971707 3.410308 1.107461 2.179199 2.818946 4.251954 3.011151 3.671520 4.278452 3.698634 0.000000 2.179912 2.683225 2.684260 1.120474 2.186030 2.801300 4.241136 2.441446 3.721694 3.722558 2.441335 1.795733 0.000000 2.731581 3.974674 3.036708 2.174962 1.109197 2.183587 2.802642 4.357552 4.863268 3.505881 2.844928 3.092639 2.542607 0.000000 2.689816 4.181118 3.708401 2.163185 1.107363 2.185414 2.811391 4.693889 4.837564 4.117353 3.979894 2.507928 3.093416 1.776873 0.000000 4.163232 5.316776 5.215867 2.797830 2.179842 1.109242 2.180874 5.314431 6.139906 5.987481 5.143288 2.591820 3.123462 3.097145 2.535972 0.000000 4.187220 5.150458 4.759684 2.801880 2.183035 1.109751 2.180513 5.011942 6.154825 5.584511 4.323154 3.153846 2.570944 2.542081 3.100176 1.775664 0.000000 6.003243 7.255945 6.707984 4.766824 3.535505 2.204052 1.105570 7.321942 8.160367 7.305118 6.396408 4.945087 4.927841 3.820830 3.826396 2.527384 2.528141 0.000000 5.205155 6.633605 6.027973 4.267292 2.834110 2.197523 1.106231 6.954234 7.398022 6.440114 5.969800 4.465528 4.805954 3.159621 2.622782 2.547130 3.106946 1.787487 0.000000 5.226101 6.501728 5.637548 4.271064 2.838266 2.198173 1.106381 6.725622 7.411961 6.067404 5.277346 4.816026 4.465435 2.617027 3.176294 3.107497 2.545907 1.787515 1.785288 0.000000 C6H13N 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 86.07090000000001 AuxInfo=1/0/N:7,6,5,4,2,3,1/E:(5,6)/rA:20NCCCCCCHHHHHHHHHHHHH/rB:s1;s1s2;s1;s4;s5;s6;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;; 8.8528021 0.9872762 0.9461095 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= 2346 NPrTT= 11511 LenC2= 2269 LenP2D= 8231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 3.64D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -290.552485888432 -290.608822096420 -0.056336207988 -290.717357212354 -0.108535115935 -290.717054385113 0.000302827242 -290.718121820135 -0.001067435022 -290.718166204566 -0.000044384431 -290.718169553089 -0.000003348522 -290.718115605726 0.000053947362 -290.718115617348 -0.000000011622 -290.718115651627 -0.000000034279 -290.718115655812 -0.000000004185 -290.718115656031 -0.000000000220 -290.718115656052 -0.000000000020 -290.718115656054 -0.000000000003 -290.718115656 14 2.891583389999e+02 -1.278469361699e+03 3.965743599962e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11824149. IVT= 47554 IEndB= 47554 NGot= 939524096 MDV= 928635047 LenX= 928635047 LenY= 928625390 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= 4656 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11822157. 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= 4656 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= 3.02D-15 1.59D-09 XBig12= 6.49D+01 2.07D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.02D-15 1.59D-09 XBig12= 4.13D+00 4.39D-01. 60 vectors produced by pass 2 Test12= 3.02D-15 1.59D-09 XBig12= 1.37D-02 1.40D-02. 60 vectors produced by pass 3 Test12= 3.02D-15 1.59D-09 XBig12= 1.72D-06 1.54D-04. 20 vectors produced by pass 4 Test12= 3.02D-15 1.59D-09 XBig12= 3.53D-11 1.08D-06. 3 vectors produced by pass 5 Test12= 3.02D-15 1.59D-09 XBig12= 8.40D-16 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 263 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.420 0.371 67.015 -0.085 0.318 59.186 113.027 0.207 110.349 -1.232 2.747 100.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT351.400S 2017-04-20T09:09:38.000+02:00 -13.99421 -9.91883 -9.91870 -9.91536 -9.88916 -9.88378 -9.87874 -0.87245 -0.71679 -0.66435 -0.59118 -0.54982 -0.52576 -0.50985 -0.43949 -0.42545 -0.40747 -0.37852 -0.36280 -0.33740 -0.32771 -0.31739 -0.30538 -0.28856 -0.27770 -0.27457 -0.26162 -0.17963 0.06555 0.07523 0.08972 0.09586 0.10019 0.10506 0.14012 0.14935 0.15609 0.15900 0.16954 0.17846 0.18299 0.19040 0.19797 0.21356 0.22522 0.23979 0.24298 0.24768 0.26984 0.27674 0.29098 0.29437 0.30882 0.31895 0.33117 0.34700 0.36752 0.37320 0.38867 0.39114 0.42796 0.45739 0.47473 0.48076 0.48369 0.54295 0.60491 0.72087 0.81245 0.82600 0.86319 0.89816 0.90458 0.93447 0.98245 0.98899 1.02679 1.06735 1.08628 1.10148 1.11086 1.13141 1.16110 1.17267 1.19640 1.22270 1.27478 1.38306 1.51585 22.45580 22.51439 22.59404 22.59957 22.64770 22.67442 31.51460 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 N C C C C C C H H H H H H H H H H H H H -0.088294 -0.415103 -0.419139 -0.402229 -0.346923 -0.343053 -0.689496 0.209528 0.237392 0.237509 0.211889 0.223910 0.160710 0.192229 0.210799 0.193431 0.189947 0.214599 0.212664 0.209631 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.088294 0.031817 0.030259 -0.017610 0.056105 0.040325 -0.052602 0.00000 2.53087811e-02 -8.88749777e-02 6.04819600e-01 8.74196993e+01 3.70822041e-01 6.70152661e+01 -8.53983232e-02 3.18426607e-01 5.91856737e+01 -20.1836 -7.9355 0.0001 0.0003 0.0007 4.0220 67.5699 79.1045 121.8336 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 67.5484 78.9233 121.8276 146.4059 226.5802 288.3222 316.4183 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