Gaussian 09 GINC-KIMIK2075 CBGUSER 000227601 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 213.57949999999988 0 1 AuxInfo=1/0/N:15,13,14,8,9,10,6,11,7,12,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s3;s2s3;s6;s6;s7;s5s10;s1s4s11;s8;s9;s13s14;s8;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15251.inp" -scrdir="/scratch/" chk=000227601.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 000227601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 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 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 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 13 13 14 14 15 12 7 4 6 7 12 11 22 23 8 9 10 13 16 14 17 11 18 12 15 19 15 20 21 1.716 1.2101 1.3373 1.4626 1.4863 1.3228 1.3734 1.006 1.0062 1.4043 1.4051 1.4357 1.3967 1.0926 1.3966 1.0903 1.3791 1.0895 1.4649 1.3986 1.0899 1.3987 1.0896 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 11 11 22 3 3 8 2 2 3 6 6 13 6 6 14 7 7 11 5 5 10 1 1 4 8 8 15 9 9 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 12 22 23 23 8 9 9 3 10 10 13 16 16 14 17 17 11 18 18 10 12 12 4 11 11 15 19 19 15 20 20 14 21 21 114.4854 123.2708 122.236 119.8548 120.6253 122.2068 117.1678 119.0203 119.9132 121.066 117.336 128.7086 113.9546 118.9425 120.7535 120.2866 119.0174 120.6961 120.2843 123.0887 114.7007 122.2106 122.8928 120.8659 116.2412 117.3245 119.09 123.5855 120.5429 119.4344 120.0227 120.4543 119.5491 119.9965 119.9753 120.0097 120.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 7 4 4 7 7 4 4 6 6 3 3 22 22 23 23 3 3 9 9 3 3 8 8 2 2 3 3 6 6 16 16 6 6 17 17 7 7 18 18 5 5 10 10 8 8 19 19 9 9 20 20 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 6 6 6 6 7 7 7 7 12 12 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 12 12 8 9 8 9 2 10 2 10 1 11 10 12 10 12 13 16 13 16 14 17 14 17 11 18 11 18 15 19 15 19 15 20 15 20 5 12 5 12 1 4 1 4 14 21 14 21 13 21 13 21 178.7558 -0.2487 142.0667 -38.1896 -38.9173 140.8264 -179.0091 0.6968 2.062 -178.2321 179.7069 -0.2637 -0.0305 179.8993 179.895 -0.1753 179.4882 0.9984 -0.2524 -178.7422 -179.8443 0.6898 -0.1059 -179.5718 178.9836 -0.995 -0.6816 179.3398 0.4365 -179.5295 178.9336 -1.0325 0.2851 -179.8289 179.7533 -0.3607 -179.8158 0.2515 0.1613 -179.7715 0.3635 -179.6664 -179.7022 0.2678 -0.2631 179.8471 179.7028 -0.187 -0.1044 179.7854 -179.9899 -0.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5503 LenP2D= 18617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.72D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.01027 0.01348 0.01637 0.01766 0.01882 0.01949 0.02013 0.02039 0.02049 0.02057 0.02083 0.02101 0.02109 0.02113 0.02123 0.02126 0.02260 0.02472 0.04169 0.10427 0.14834 0.15721 0.16000 0.16004 0.16014 0.16026 0.16036 0.16658 0.21392 0.21912 0.22297 0.23569 0.23895 0.25060 0.25523 0.25859 0.26126 0.27394 0.28888 0.34407 0.34767 0.34840 0.34867 0.34930 0.35046 0.36168 0.38716 0.39668 0.41488 0.41710 0.44304 0.45705 0.45858 0.46515 0.46641 0.47598 0.49732 0.51237 0.53928 0.59422 0.65691 0.94861 RFO step: Lambda=-1.43614355D-08. 1 2 0.00141072 0.00000079 0.00000054 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.47012 2.39696 2.59660 2.75528 2.77539 2.46593 2.60005 1.92109 1.92481 2.68396 2.68542 2.73835 2.67021 2.05832 2.66068 2.06215 2.63859 2.06600 2.74267 2.66641 2.07039 2.67350 2.07037 2.06986 1.98760 2.11693 2.17861 2.10285 2.10632 2.09502 2.08184 2.12724 2.06636 2.08958 2.12800 2.15554 1.99964 2.08268 2.09286 2.10761 2.09495 2.08357 2.10466 2.16404 2.00198 2.11716 2.18287 2.10877 1.99154 2.02971 2.06211 2.19136 2.11622 2.07046 2.09651 2.10609 2.07937 2.09773 2.07686 2.10411 2.10222 3.13197 0.00080 3.06375 -0.07437 -0.08869 3.05638 -3.14157 0.00018 0.01163 -3.12981 3.13977 -0.00069 0.00054 -3.14073 -3.14114 0.00079 -3.13845 0.01126 -0.00039 -3.13386 3.13891 0.00022 0.00072 -3.13797 3.14037 -0.00065 -0.00138 3.14078 -0.00023 -3.14125 3.13318 -0.00785 -0.00044 3.14050 3.13822 -0.00404 -3.13978 0.00150 0.00120 -3.14070 0.00042 3.14086 -3.14088 -0.00044 0.00051 -3.14050 3.14152 0.00052 -0.00017 3.14083 -3.14110 -0.00009 -0.00003 0.00004 0.00004 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00002 0.00007 -0.00008 -0.00007 0.00003 0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00012 -0.00008 0.00001 0.00000 -0.00001 -0.00007 0.00002 0.00005 -0.00003 0.00006 -0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00022 0.00014 -0.00281 -0.00262 -0.00318 -0.00299 -0.00020 -0.00017 0.00020 0.00023 -0.00008 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00014 0.00032 -0.00005 0.00012 -0.00012 -0.00003 0.00006 0.00016 0.00010 0.00006 0.00007 0.00002 0.00001 0.00001 -0.00017 -0.00017 -0.00003 -0.00005 -0.00012 -0.00014 0.00004 0.00005 0.00009 0.00010 0.00000 -0.00008 -0.00001 -0.00009 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00005 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00012 0.00000 0.00062 0.00055 0.00075 0.00068 0.00002 0.00003 -0.00011 -0.00011 0.00020 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 -0.00006 -0.00013 0.00001 -0.00006 0.00005 0.00002 -0.00002 -0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00008 0.00006 0.00001 0.00001 0.00004 0.00004 -0.00007 -0.00004 -0.00004 -0.00001 -0.00016 0.00010 -0.00018 0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00017 0.00002 0.00011 -0.00008 -0.00011 0.00006 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00007 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00001 0.00006 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00012 -0.00012 -0.00012 0.00000 -0.00001 0.00001 -0.00006 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00000 -0.00007 0.00007 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00010 0.00014 -0.00219 -0.00207 -0.00243 -0.00232 -0.00017 -0.00014 0.00009 0.00012 0.00012 -0.00006 -0.00002 -0.00006 0.00004 0.00000 0.00008 0.00019 -0.00004 0.00007 -0.00008 -0.00001 0.00004 0.00010 0.00010 0.00003 0.00006 0.00000 0.00002 0.00000 -0.00009 -0.00011 -0.00002 -0.00004 -0.00008 -0.00010 -0.00002 0.00001 0.00005 0.00008 -0.00017 0.00001 -0.00020 -0.00002 0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00000 3.46996 2.39698 2.59671 2.75520 2.77528 2.46599 2.60009 1.92110 1.92482 2.68395 2.68539 2.73843 2.67020 2.05833 2.66071 2.06216 2.63855 2.06601 2.74273 2.66645 2.07039 2.67350 2.07037 2.06987 1.98759 2.11705 2.17849 2.10273 2.10633 2.09501 2.08185 2.12718 2.06638 2.08961 2.12800 2.15556 1.99962 2.08267 2.09291 2.10757 2.09494 2.08356 2.10468 2.16400 2.00198 2.11721 2.18287 2.10871 1.99161 2.02967 2.06217 2.19135 2.11619 2.07049 2.09650 2.10607 2.07938 2.09774 2.07688 2.10409 2.10221 3.13187 0.00094 3.06155 -0.07644 -0.09113 3.05406 3.14144 0.00004 0.01172 -3.12968 3.13989 -0.00074 0.00051 -3.14078 -3.14110 0.00079 -3.13838 0.01145 -0.00043 -3.13379 3.13883 0.00021 0.00076 -3.13787 3.14047 -0.00062 -0.00132 3.14078 -0.00021 -3.14125 3.13308 -0.00796 -0.00045 3.14046 3.13814 -0.00414 -3.13981 0.00150 0.00125 -3.14062 0.00025 3.14087 -3.14108 -0.00046 0.00051 -3.14047 3.14155 0.00056 -0.00018 3.14081 -3.14109 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.005405 0.001411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.473921e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 13 13 14 14 15 12 7 4 6 7 12 11 22 23 8 9 10 13 16 14 17 11 18 12 15 19 15 20 21 1.8363 1.2684 1.3741 1.458 1.4687 1.3049 1.3759 1.0166 1.0186 1.4203 1.4211 1.4491 1.413 1.0892 1.408 1.0912 1.3963 1.0933 1.4514 1.411 1.0956 1.4148 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 3 11 11 22 3 3 8 2 2 3 6 6 13 6 6 14 7 7 11 5 5 10 1 1 4 8 8 15 9 9 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 12 22 23 23 8 9 9 3 10 10 13 16 16 14 17 17 11 18 18 10 12 12 4 11 11 15 19 19 15 20 20 14 21 21 113.881 121.291 124.825 120.4846 120.6834 120.0359 119.2807 121.882 118.3938 119.7239 121.9256 123.5034 114.5711 119.3288 119.9122 120.7573 120.0319 119.3798 120.5881 123.9903 114.7052 121.3045 125.0691 120.8239 114.107 116.294 118.1501 125.5559 121.2502 118.6289 120.1209 120.67 119.1389 120.1911 118.9951 120.5564 120.4484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 7 4 4 7 7 4 4 6 6 3 3 22 22 23 23 3 3 9 9 3 3 8 8 2 2 3 3 6 6 16 16 6 6 17 17 7 7 18 18 5 5 10 10 8 8 19 19 9 9 20 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 6 6 6 6 7 7 7 7 12 12 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 12 12 8 9 8 9 2 10 2 10 1 11 10 12 10 12 13 16 13 16 14 17 14 17 11 18 11 18 15 19 15 19 15 20 15 20 5 12 5 12 1 4 1 4 14 21 14 21 13 21 13 179.4487 0.0458 175.5397 -4.2608 -5.0818 175.1177 180.0013 0.0103 0.6664 -179.3247 179.8957 -0.0394 0.0307 -179.9503 -179.9739 0.0452 -179.8202 0.645 -0.0222 -179.557 179.8461 0.0125 0.0411 -179.7924 179.9301 -0.0372 -0.079 179.9536 -0.013 -179.9803 179.5177 -0.4496 -0.0249 179.9372 179.8065 -0.2313 -179.8964 0.0857 0.0688 -179.9491 0.0239 179.9579 -179.9591 -0.0251 0.0292 -179.9372 179.996 0.0296 -0.01 179.9564 -179.9718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57949999999988 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22403 0.97451 1.00960 1.09406 0.90437 1.79857 1.78810 1.80211 0.22703 0.22784 0.22743 0.87681 0.74436 0.91493 0.83819 0.62092 0.94370 1.13240 0.85926 0.96811 0.83796 1.22114 1.14525 1.05941 0.33879 0.28886 0.37565 1.15932 0.83082 0.83386 0.78429 0.96410 0.94012 1.12764 0.17936 0.11231 0.41493 1.15977 0.83022 0.89247 0.73811 0.99459 1.03880 0.87505 -0.01417 0.12633 0.25196 1.15901 0.83139 0.81491 0.74473 0.95559 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3.7758 -58.9690 -98.4426 -95.7625 6.1109 1.3718 -5.5352 25.4224 -14.0512 -11.3711 6.1109 1.3718 -5.5352 -31.6642 -36.5725 -16.8677 17.5012 -33.3242 -5.0503 20.9379 -17.7569 -5.4168 -14.3666 -2961.7020 -1213.2031 -194.5457 222.0062 63.4814 180.8431 -55.6791 45.7353 -30.1009 -759.5967 -733.9923 -223.6691 -30.3718 16.8201 44.6978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:15,13,14,8,9,10,6,11,7,12,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s3;s2s3;s6;s6;s7;s5s10;s1s4s11;s8;s9;s13s14;s8;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.905180 0.000000 3.992238 2.395024 0.000000 2.682870 3.634008 1.374059 0.000000 3.054211 4.853897 4.218764 3.678308 0.000000 5.026938 2.974539 1.458031 2.374030 5.665692 0.000000 4.637819 1.268416 1.468674 2.478171 3.794629 2.593957 0.000000 6.381503 2.803692 2.516066 3.700907 6.634867 1.420291 3.048782 0.000000 4.978070 4.382235 2.473019 2.691680 6.342572 1.421064 3.854288 2.457256 0.000000 4.088211 2.395377 2.454943 2.788601 2.459733 3.841385 1.449075 4.481614 4.915736 0.000000 2.827227 3.673106 2.845947 2.451906 1.375889 4.297408 2.512309 5.264309 5.044682 1.396280 0.000000 1.836309 4.069767 2.325958 1.304916 2.458851 3.596928 2.801901 4.827655 3.990319 2.389866 1.451359 0.000000 7.442040 4.146458 3.795991 4.815361 7.988308 2.445376 4.460259 1.413012 2.817009 5.888687 6.612878 6.036371 0.000000 6.290716 5.332571 3.768951 4.098612 7.747399 2.450419 5.040129 2.829976 1.407971 6.221290 6.439524 5.395605 2.434695 0.000000 7.420124 5.250515 4.298369 4.990642 8.488076 2.840876 5.298140 2.460929 2.452765 6.644228 7.127830 6.288126 1.411004 1.414754 0.000000 6.739029 2.049585 2.749332 4.093774 6.488972 2.178652 2.711496 1.089218 3.444273 4.143671 5.164082 5.032190 2.181096 3.919174 3.448237 0.000000 4.140854 4.918294 2.670443 2.302141 5.939062 2.175267 4.136754 3.442406 1.091240 4.928013 4.749991 3.491554 3.908227 2.176432 3.443572 4.341447 0.000000 4.996647 2.606956 3.428938 3.880932 2.761552 4.723751 2.149268 5.140987 5.899204 1.093281 2.175129 3.411969 6.550040 7.153758 7.445177 4.599465 5.986700 0.000000 8.455686 4.538400 4.675410 5.798015 8.782296 3.431561 5.103337 2.163432 3.912558 6.551990 7.416766 6.972783 1.095601 3.432061 2.177801 2.495124 5.003752 7.084677 0.000000 6.579299 6.376739 4.636401 4.713563 8.388579 3.438100 5.989764 3.925523 2.164471 7.079515 7.139621 5.962438 3.431922 1.095591 2.181922 5.014710 2.496801 8.059777 4.344787 0.000000 8.417914 6.252383 5.393645 6.053964 9.579270 3.936199 6.372430 3.452900 3.445389 7.732196 8.221105 7.356075 2.182222 2.184454 1.095324 4.353390 4.349865 8.515108 2.517657 2.520782 0.000000 4.063196 5.032617 4.858658 4.525407 1.016595 6.316081 4.152733 7.142874 7.128960 2.710238 2.086637 3.384939 8.533963 8.520115 9.156832 6.852726 6.816431 2.591383 9.246939 9.224387 10.252127 0.000000 2.566843 5.730548 4.766822 3.958140 1.018565 6.162549 4.593722 7.260040 6.643892 3.365138 2.081706 2.654556 8.561550 8.048392 8.921647 7.232230 6.085171 3.770904 9.422807 8.578084 9.997858 1.756078 0.000000 1.0358272 0.3292266 0.2499408 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5489 LenP2D= 18513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.19D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1084.18159891389 -1083.49011901703 0.691479896857 -1084.15817647498 -0.668057457954 -1084.44487542997 -0.286698954990 -1084.45375441515 -0.008878985178 -1084.48245441906 -0.028700003912 -1084.48552393931 -0.003069520252 -1084.48602090957 -0.000496970253 -1084.48619030513 -0.000169395560 -1084.48624232639 -0.000052021267 -1084.48625817565 -0.000015849253 -1084.48626037591 -0.000002200266 -1084.48629295336 -0.000032577442 -1084.48629311033 -0.000000156978 -1084.48629300555 0.000000104784 -1084.48629320461 -0.000000199060 -1084.48629321922 -0.000000014614 -1084.48629321936 -0.000000000135 -1084.48629321942 -0.000000000064 -1084.48629321943 -0.000000000005 -1084.48629322 20 1.080933930311e+03 -4.591071211352e+03 1.404623842767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45586409e+00 2.91050199e-01 4.99982323e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.023321570 0.042047275 0.007930780 0.038420801 -0.070788048 -0.013557854 0.010320244 -0.007285143 -0.000274943 -0.015472593 0.019289481 0.001382895 0.001145814 0.001087927 0.000338941 -0.016741989 -0.007942994 -0.000731326 -0.022832920 0.060733331 0.011302184 -0.004296583 -0.008696332 0.003792555 -0.008217988 0.004341378 -0.002014294 0.006207486 -0.010598021 -0.002195146 -0.002236801 0.014414718 0.002516078 0.019276305 -0.042718625 -0.008550520 0.005984944 -0.006409984 0.004387742 0.003570290 0.008439173 -0.003511718 0.011164255 0.000661733 0.000039538 0.000295021 0.002086755 -0.000448246 -0.003128667 0.000501301 -0.000119510 -0.002718028 -0.001835951 -0.000360861 0.002062204 -0.002499268 0.001752525 0.001458321 0.003286331 -0.001745221 0.004842267 0.000526020 -0.000216829 -0.003498432 -0.009589827 -0.001766055 -0.002282380 0.010948770 0.002049285 0.070788048 0.016142124 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1084.50014691786 -1084.50020473673 -0.000057818866 -1084.50020491367 -0.000000176942 -1084.50020490475 0.000000008921 -1084.50020504285 -0.000000138103 -1084.50020504725 -0.000000004397 -1084.50020504733 -0.000000000083 -1084.50020504740 -0.000000000069 -1084.50020504738 0.000000000022 -1084.50020505 9 1.080244214482e+03 -4.565300279731e+03 1.392077521074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730253 -18.739165 -14.104750 -14.070998 -14.049050 -10.017347 -10.015957 -10.003803 -9.957075 -9.928659 -9.908038 -9.905939 -9.905570 -9.905476 -9.901211 -9.209044 -7.034829 -7.020996 -7.020892 -0.992182 -0.939416 -0.887882 -0.832566 -0.784979 -0.756661 -0.740229 -0.678769 -0.676671 -0.624852 -0.611415 -0.565017 -0.548394 -0.529139 -0.502270 -0.496020 -0.463876 -0.443680 -0.437186 -0.420309 -0.402251 -0.387309 -0.384573 -0.376163 -0.370846 -0.359532 -0.344322 -0.323852 -0.322221 -0.303454 -0.300911 -0.300036 -0.274036 -0.257888 -0.226275 -0.215345 -0.209232 -0.202719 -0.102885 -0.050089 -0.047986 -0.035226 -0.024337 0.037397 0.060955 0.080969 0.085345 0.105835 0.109208 0.118668 0.134626 0.141386 0.147582 0.169653 0.175082 0.182971 0.189581 0.202366 0.216678 0.227161 0.234037 0.243562 0.257950 0.267583 0.277168 0.280457 0.285907 0.307124 0.317874 0.321582 0.327104 0.336882 0.338547 0.356320 0.360291 0.366299 0.373999 0.381553 0.383605 0.399031 0.405552 0.408212 0.417138 0.425180 0.435288 0.442687 0.455787 0.465599 0.474169 0.478604 0.488517 0.490341 0.507481 0.525848 0.577285 0.581044 0.599625 0.616448 0.621592 0.626204 0.649983 0.662635 0.676267 0.689811 0.699746 0.715318 0.738773 0.765190 0.784555 0.790671 0.800917 0.857045 0.893345 0.901901 0.913704 0.934571 0.961617 0.967835 0.983718 0.993554 1.006022 1.020613 1.043454 1.074160 1.140296 1.145506 1.159481 1.227996 1.282321 1.316090 1.360433 1.384585 1.455013 1.475956 1.485595 1.745787 5.852421 5.889329 5.892657 8.796752 22.256690 22.324439 22.497214 22.552559 22.560681 22.562239 22.634397 22.682373 22.689424 22.773113 31.444875 31.459668 31.510872 41.574327 217.698131 137.016871 29.117127 22.046267 22.044993 22.046404 15.954704 15.957574 15.956765 15.956756 15.953334 15.955693 15.955614 15.955862 15.954380 15.954226 21.398388 20.479387 20.497430 20.498102 2.026638 2.557265 1.906274 2.190567 2.120695 2.146444 1.847045 1.803334 1.620998 1.721770 1.830699 1.580335 1.556638 1.528620 1.606527 1.402924 1.728774 1.277567 1.256384 1.829334 1.426782 1.328632 1.581592 1.514803 1.326977 2.078731 1.509668 1.143578 1.465753 1.430365 2.059511 2.379279 2.100459 1.636124 1.140047 1.626415 2.414958 1.719726 1.835507 2.906401 1.973830 1.436726 1.669752 1.418566 2.107282 1.881887 1.734148 1.910763 1.899278 1.794323 1.206281 1.242746 1.463569 1.496923 2.259888 1.827014 1.183403 1.714036 1.532120 1.616171 1.384923 1.276784 1.525699 1.505113 1.301881 1.494864 1.325339 1.333808 1.627892 1.410132 1.591626 1.368909 1.799796 2.076683 1.839213 1.433767 1.521269 1.640765 2.127627 1.950569 2.123608 1.557405 2.337818 2.218457 2.288935 2.517829 1.510988 1.909101 2.518051 1.565083 2.504276 2.013645 2.308290 3.199161 2.204598 2.342335 2.306509 2.376219 2.805025 3.090730 2.608768 2.091224 2.651928 2.614983 2.760462 2.895125 2.699063 2.370002 2.831247 2.581066 2.368981 2.886339 2.763637 2.877346 2.939430 2.976034 2.864019 2.969191 2.871430 2.792251 3.007768 2.998250 3.037436 2.894204 2.737980 2.635268 3.495612 2.613996 2.721339 2.858684 3.138808 3.372133 3.965405 3.912729 3.263897 5.104582 16.516468 16.568115 16.521408 34.862730 57.411776 57.411285 57.406084 57.397445 57.408624 57.403224 57.392243 57.394979 57.390296 57.381667 80.085162 80.079147 80.044031 105.842810 561.937521 1.080244214482D+03 PT2366S Sun Jan 7 17:06:13 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C H H H H H H H H 0.039624 -0.226839 -0.346748 0.106872 -0.648184 0.498086 0.226027 -0.340370 -0.377809 -0.461019 0.528700 -0.455068 -0.229602 -0.210401 -0.245183 0.279249 0.262071 0.257116 0.232370 0.231745 0.233053 0.323996 0.322315 0.00000 -10.01735 -10.01596 -10.00380 -9.95707 -9.92866 -9.90804 -9.90594 -9.90557 -9.90548 -9.90121 -9.20904 -7.03483 -7.02100 -7.02089 -0.99218 -0.93942 -0.88788 -0.83257 -0.78498 -0.75666 -0.74023 -0.67877 -0.67667 -0.62485 -0.61142 -0.56502 -0.54839 -0.52914 -0.50227 -0.49602 -0.46388 -0.44368 -0.43719 -0.42031 -0.40225 -0.38731 -0.38457 -0.37616 -0.37085 -0.35953 -0.34432 -0.32385 -0.32222 -0.30345 -0.30091 -0.30004 -0.27404 -0.25789 -0.22628 -0.21534 -0.20923 -0.20272 -0.10289 -0.05009 -0.04799 -0.03523 -0.02434 0.03740 0.06096 0.08097 0.08534 0.10583 0.10921 0.11867 0.13463 0.14139 0.14758 0.16965 0.17508 0.18297 0.18958 0.20237 0.21668 0.22716 0.23404 0.24356 0.25795 0.26758 0.27717 0.28046 0.28591 0.30712 0.31787 0.32158 0.32710 0.33688 0.33855 0.35632 0.36029 0.36630 0.37400 0.38155 0.38361 0.39903 0.40555 0.40821 0.41714 0.42518 0.43529 0.44269 0.45579 0.46560 0.47417 0.47860 0.48852 0.49034 0.50748 0.52585 0.57728 0.58104 0.59962 0.61645 0.62159 0.62620 0.64998 0.66263 0.67627 0.68981 0.69975 0.71532 0.73877 0.76519 0.78455 0.79067 0.80092 0.85704 0.89334 0.90190 0.91370 0.93457 0.96162 0.96784 0.98372 0.99355 1.00602 1.02061 1.04345 1.07416 1.14030 1.14551 1.15948 1.22800 1.28232 1.31609 1.36043 1.38459 1.45501 1.47596 1.48559 1.74579 5.85242 5.88933 5.89266 8.79675 22.25669 22.32444 22.49721 22.55256 22.56068 22.56224 22.63440 22.68237 22.68942 22.77311 31.44488 31.45967 31.51087 41.57433 217.69813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97493 1.00989 1.09440 0.91476 1.79855 1.78611 1.80241 0.22749 0.22864 0.22776 0.87097 0.71077 0.91448 0.87426 0.64731 0.97093 1.13251 0.85919 0.97068 0.86719 1.24834 1.07898 1.05458 0.39121 0.28122 0.39866 1.15934 0.83084 0.83401 0.78075 0.96627 0.91967 1.13440 0.17616 0.07813 0.41049 1.15975 0.83023 0.89121 0.73817 1.00475 1.02091 0.88526 -0.03901 0.12895 0.26134 1.15903 0.83139 0.81446 0.75278 0.95035 1.00513 1.20226 0.17606 0.21891 0.53212 1.17440 0.81407 0.76588 0.31929 0.78046 0.95577 0.83099 -0.10994 -0.13224 0.20369 1.17452 0.81409 0.79249 0.20278 0.90739 0.81202 0.77856 0.03060 0.07622 0.17333 1.17437 0.81406 0.75431 0.55731 0.91358 0.95346 0.75361 0.00942 0.17610 0.23036 1.17435 0.81407 0.75196 0.55228 0.93892 0.91657 0.76926 0.05289 0.15982 0.23527 1.17424 0.81416 0.74165 0.54798 0.89489 0.92191 0.84062 0.14224 0.09432 0.26685 1.17442 0.81410 0.77227 0.25648 0.84912 0.93246 0.78736 -0.07836 -0.21973 0.17796 1.17427 0.81415 0.73607 0.72987 0.88916 0.79882 0.88390 0.11409 0.04923 0.24262 1.17441 0.81411 0.75524 0.53652 0.92290 0.92435 0.75748 0.04206 0.05862 0.24207 1.17441 0.81413 0.75501 0.52973 0.91452 0.93159 0.75938 -0.02237 0.10984 0.24173 1.17442 0.81416 0.75618 0.53108 0.93877 0.90651 0.75865 0.14309 -0.01488 0.23588 0.50376 0.17613 0.51098 0.20743 0.50694 0.23242 0.51552 0.25664 0.51582 0.25656 0.51566 0.25479 0.49111 0.18179 0.48474 0.18852 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 Cl O N N N C C C C C C C C C C H H H H H H H H -0.021514 -0.282550 -0.290059 0.118440 -0.642486 0.397639 0.238000 -0.336567 -0.365384 -0.438859 0.533932 -0.432185 -0.227763 -0.207978 -0.243844 0.320105 0.281591 0.260638 0.227840 0.227617 0.229548 0.327103 0.326736 0.00000 -1.51129865e+00 4.12582016e-01 -7.28997289e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8413 1.0487 -0.1853 3.9862 -58.7707 -99.2319 -98.0246 5.7665 0.1132 -0.5658 26.5717 -13.8895 -12.6822 5.7665 0.1132 -0.5658 -35.6024 -26.9433 6.1373 25.1210 -36.0076 2.8359 16.1590 -17.5860 -1.1449 -3.4771 -2998.4710 -1356.1138 -126.2135 235.7121 -32.0655 191.7616 73.9191 -47.2004 80.1919 -775.2952 -756.2025 -247.4593 0.2065 -18.3263 48.4187 0 -1084.500205 8.244E-9 1.665E-5 19.7554015,-10.3264722,-9.4289293,4.2872287,0.0841472,-0.4206488 C01 [X(C10H8Cl1N3O1)] -1.5112986 0.412582 -0.0728997 @ 0.000022699 -0.000023275 -0.000004392 0.000018978 -0.000036518 0.000007513 0.000003460 -0.000050402 0.000002913 0.000009399 0.000051823 -0.000008853 -0.000014627 0.000009232 -0.000001246 -0.000012836 0.000000615 0.000001412 0.000024549 0.000053427 -0.000004529 -0.000009489 -0.000002333 -0.000003261 -0.000003224 -0.000007105 0.000000946 -0.000033573 0.000011919 0.000001560 0.000033679 -0.000023282 0.000004419 -0.000043664 0.000034410 0.000000284 -0.000002724 -0.000015204 0.000001547 0.000009723 0.000000190 -0.000003300 0.000001351 0.000002402 0.000000375 -0.000003242 -0.000003488 0.000008821 -0.000001196 -0.000000431 -0.000003907 -0.000002114 0.000000256 0.000002896 -0.000000425 -0.000005004 0.000003219 0.000002402 -0.000002046 -0.000004141 0.000003124 -0.000005763 -0.000000496 -0.000003255 0.000000277 0.000000549 0.000001006 0.000010300 -0.000002328 213.57949999999988 AuxInfo=1/0/N:15,13,14,8,9,10,6,11,7,12,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s3;s2s3;s6;s6;s7;s5s10;s1s4s11;s8;s9;s13s14;s8;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000227601 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57949999999988 0 1 AuxInfo=1/0/N:15,13,14,8,9,10,6,11,7,12,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s3;s2s3;s6;s6;s7;s5s10;s1s4s11;s8;s9;s13s14;s8;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16045.inp" -scrdir="/scratch/" chk=000227601-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 000227601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 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 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| 0.000133 0.000038 0.115487 0.034206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.765881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1008.4783447579 174 404 174 57 57 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 23 23 23 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 0 213.57949999999988 AuxInfo=1/0/N:15,13,14,8,9,10,6,11,7,12,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s3;s2s3;s6;s6;s7;s5s10;s1s4s11;s8;s9;s13s14;s8;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.905179 0.000000 3.992238 2.395024 0.000000 2.682870 3.634008 1.374060 0.000000 3.054212 4.853896 4.218763 3.678308 0.000000 5.026938 2.974540 1.458031 2.374030 5.665692 0.000000 4.637819 1.268416 1.468674 2.478171 3.794628 2.593957 0.000000 6.381504 2.803692 2.516067 3.700907 6.634867 1.420292 3.048782 0.000000 4.978070 4.382235 2.473020 2.691680 6.342572 1.421063 3.854288 2.457256 0.000000 4.088211 2.395377 2.454942 2.788601 2.459733 3.841385 1.449075 4.481614 4.915735 0.000000 2.827227 3.673106 2.845947 2.451906 1.375889 4.297408 2.512309 5.264309 5.044682 1.396280 0.000000 1.836310 4.069766 2.325958 1.304917 2.458851 3.596928 2.801901 4.827656 3.990319 2.389866 1.451358 0.000000 7.442040 4.146459 3.795992 4.815361 7.988308 2.445376 4.460259 1.413012 2.817008 5.888686 6.612878 6.036371 0.000000 6.290716 5.332571 3.768951 4.098611 7.747399 2.450418 5.040128 2.829976 1.407970 6.221290 6.439523 5.395605 2.434695 0.000000 7.420124 5.250515 4.298369 4.990642 8.488076 2.840876 5.298140 2.460930 2.452764 6.644228 7.127830 6.288126 1.411003 1.414755 0.000000 6.739030 2.049586 2.749333 4.093774 6.488972 2.178653 2.711497 1.089218 3.444273 4.143671 5.164083 5.032191 2.181096 3.919174 3.448237 0.000000 4.140854 4.918293 2.670443 2.302141 5.939062 2.175266 4.136753 3.442406 1.091240 4.928012 4.749990 3.491554 3.908227 2.176432 3.443572 4.341447 0.000000 4.996647 2.606955 3.428938 3.880933 2.761552 4.723751 2.149268 5.140986 5.899204 1.093282 2.175130 3.411968 6.550040 7.153757 7.445177 4.599465 5.986700 0.000000 8.455686 4.538400 4.675410 5.798015 8.782296 3.431561 5.103337 2.163432 3.912558 6.551989 7.416766 6.972783 1.095601 3.432061 2.177801 2.495124 5.003752 7.084676 0.000000 6.579299 6.376740 4.636402 4.713562 8.388579 3.438100 5.989763 3.925524 2.164471 7.079515 7.139621 5.962438 3.431922 1.095591 2.181923 5.014710 2.496801 8.059778 4.344788 0.000000 8.417914 6.252384 5.393646 6.053964 9.579271 3.936199 6.372430 3.452901 3.445389 7.732196 8.221105 7.356076 2.182223 2.184454 1.095324 4.353390 4.349865 8.515108 2.517657 2.520782 0.000000 4.063197 5.032616 4.858657 4.525407 1.016595 6.316081 4.152733 7.142874 7.128960 2.710238 2.086637 3.384938 8.533963 8.520115 9.156832 6.852727 6.816430 2.591383 9.246939 9.224387 10.252128 0.000000 2.566843 5.730548 4.766822 3.958140 1.018565 6.162550 4.593722 7.260040 6.643892 3.365138 2.081706 2.654555 8.561550 8.048392 8.921647 7.232231 6.085171 3.770904 9.422807 8.578084 9.997858 1.756078 0.000000 C10H8ClN3O 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 0 213.57949999999988 AuxInfo=1/0/N:15,13,14,8,9,10,6,11,7,12,1,5,4,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.1/rA:23ClO1NN2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;;s3;s2s3;s6;s6;s7;s5s10;s1s4s11;s8;s9;s13s14;s8;s9;s10;s13;s14;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0358272 0.3292266 0.2499408 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= 6105 NPrTT= 31214 LenC2= 5489 LenP2D= 18513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.19D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1084.19142675858 -1082.95270458000 1.238722178585 -1084.00536086520 -1.052656285209 -1084.39599589247 -0.390635027263 -1084.45074489726 -0.054749004789 -1084.49280031358 -0.042055416327 -1084.49887121905 -0.006070905462 -1084.49993787170 -0.001066652658 -1084.50013581716 -0.000197945453 -1084.50016605279 -0.000030235631 -1084.50016733910 -0.000001286316 -1084.50022734922 -0.000060010118 -1084.50022727824 0.000000070985 -1084.50022747200 -0.000000193759 -1084.50022765819 -0.000000186191 -1084.50022771108 -0.000000052892 -1084.50022771296 -0.000000001882 -1084.50022771309 -0.000000000134 -1084.50022771318 -0.000000000083 -1084.50022771314 0.000000000036 -1084.50022771 20 1.080244016910e+03 -4.565299800428e+03 1.392077211047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594554. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 7.63D+02 1.60D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 1.66D+02 2.48D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 9.33D-01 1.34D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 1.19D-03 4.34D-03. 61 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 3.21D-07 5.82D-05. 16 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 1.60D-11 4.24D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 2.88D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.043 -1.690 155.265 -0.646 1.300 53.946 501.535 -43.531 350.618 -1.626 3.675 79.072 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1012.200S Sun Jan 7 17:10:39 2018 -100.73024 -18.73916 -14.10476 -14.07101 -14.04904 -10.01735 -10.01596 -10.00380 -9.95709 -9.92866 -9.90805 -9.90595 -9.90558 -9.90549 -9.90122 -9.20904 -7.03482 -7.02099 -7.02088 -0.99219 -0.93942 -0.88788 -0.83257 -0.78499 -0.75667 -0.74023 -0.67877 -0.67668 -0.62485 -0.61142 -0.56502 -0.54840 -0.52914 -0.50227 -0.49603 -0.46388 -0.44369 -0.43719 -0.42031 -0.40226 -0.38731 -0.38458 -0.37617 -0.37085 -0.35953 -0.34432 -0.32386 -0.32223 -0.30346 -0.30091 -0.30001 -0.27404 -0.25789 -0.22628 -0.21535 -0.20923 -0.20272 -0.10289 -0.05009 -0.04799 -0.03523 -0.02435 0.03740 0.06095 0.08095 0.08534 0.10582 0.10920 0.11866 0.13462 0.14138 0.14757 0.16965 0.17507 0.18295 0.18956 0.20233 0.21667 0.22714 0.23400 0.24349 0.25794 0.26758 0.27703 0.28044 0.28590 0.30708 0.31785 0.32155 0.32708 0.33686 0.33854 0.35629 0.36027 0.36631 0.37399 0.38152 0.38360 0.39896 0.40550 0.40816 0.41713 0.42516 0.43527 0.44268 0.45583 0.46559 0.47417 0.47860 0.48854 0.49034 0.50748 0.52586 0.57727 0.58105 0.59964 0.61645 0.62161 0.62622 0.65002 0.66261 0.67625 0.68979 0.69976 0.71529 0.73871 0.76520 0.78454 0.79062 0.80091 0.85700 0.89333 0.90190 0.91369 0.93456 0.96156 0.96783 0.98370 0.99357 1.00599 1.02059 1.04339 1.07407 1.14027 1.14550 1.15933 1.22799 1.28227 1.31608 1.36042 1.38457 1.45501 1.47594 1.48558 1.74580 5.85240 5.88935 5.89263 8.79673 22.25668 22.32443 22.49721 22.55255 22.56067 22.56223 22.63438 22.68236 22.68942 22.77310 31.44487 31.45967 31.51086 41.57434 217.69814 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 Cl O N N N C C C C C C C C C C H H H H H H H H -0.021551 -0.282562 -0.290046 0.118453 -0.642472 0.397339 0.238034 -0.336445 -0.365376 -0.438767 0.533930 -0.432155 -0.227737 -0.207984 -0.243810 0.320095 0.281596 0.260611 0.227843 0.227642 0.229549 0.327094 0.326720 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O N N N C C C C C C C C C C -0.021551 -0.282562 -0.290046 0.118453 0.011341 0.397339 0.238034 -0.016351 -0.083780 -0.178156 0.533930 -0.432155 0.000106 0.019658 -0.014261 0.00000 1.55316077e+00 -2.16439489e-01 -2.14155835e-03 2.53043374e+02 -1.69028271e+00 1.55264766e+02 -6.46148179e-01 1.29952037e+00 5.39455180e+01 -0.0018 -0.0016 -0.0014 2.3823 5.1695 5.6936 16.2847 50.9217 107.8531 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 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 15.1971 50.9086 107.8461 135.3098 181.7483 221.5150 246.3703 308.4956 313.4660 350.2259 355.0230 390.2665 408.2382 438.4730 459.1173 502.8883 530.8269 544.3252 584.4052 616.3342 639.7409 667.0365 682.8541 690.8677 696.3004 735.9168 773.4895 839.9502 857.1307 942.8992 955.1618 986.2136 993.1838 1004.6270 1030.1914 1035.2896 1053.9355 1084.6707 1119.1697 1173.4988 1188.6734 1203.2847 1250.0183 1285.3867 1322.5612 1383.7645 1441.8874 1444.7739 1474.4299 1527.4070 1577.3855 1592.4878 1606.0258 1626.6152 1650.1266 3130.6187 3143.0102 3162.8134 3175.6027 3192.9643 3209.9344 3538.5515 3684.9078 4.2469 6.1940 8.7958 7.9532 4.9888 5.6798 5.8636 6.7016 7.1093 8.0544 4.9474 5.8846 2.9750 3.1301 1.2968 1.2543 3.3711 7.5851 4.9705 6.4160 8.4866 9.9448 8.6759 3.4533 2.2702 7.3169 1.6363 1.6397 1.2464 1.4158 5.6192 6.0370 1.3494 1.3032 2.5113 2.9688 1.8038 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