Gaussian 09 GINC-KIMIK2020 CBGUSER 000240734 EM64L-G09RevD.01 22-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 193.54349999999994 0 1 AuxInfo=1/0/N:13,10,9,12,7,6,11,8,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;;;s3s4;s2;s6;s5s7;s6;s2;s1s8;s9s11;s10;s7;s9;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25689.inp" -scrdir="/scratch/" chk=000240734.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 3 4 5 6 6 7 7 8 9 9 10 10 10 11 12 13 13 13 11 6 10 5 5 8 7 9 8 14 11 12 15 13 16 17 12 18 19 20 21 1.7092 1.366 1.4695 1.2188 1.2146 1.4925 1.4122 1.4051 1.3928 1.0949 1.4043 1.3955 1.0874 1.5141 1.1033 1.1033 1.3995 1.0932 1.0966 1.0999 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 7 6 6 8 5 5 7 6 6 12 2 2 2 13 13 16 1 1 8 9 9 11 10 10 10 19 19 20 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 4 8 8 7 9 9 8 14 14 7 11 11 12 15 15 13 16 17 16 17 17 8 12 12 11 18 18 19 20 21 20 21 21 118.4637 125.5647 116.5659 117.863 112.793 125.9409 121.2662 118.4903 119.891 121.616 117.8896 121.3155 120.7949 119.128 121.3361 119.5358 102.6556 108.3086 108.2852 112.9791 112.997 111.0791 120.8836 119.1025 120.009 120.3062 120.0154 119.6783 111.4144 111.4562 111.4254 107.9784 107.9653 106.3743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 3 3 4 4 2 2 9 9 2 2 7 7 6 6 14 14 5 5 7 7 6 6 15 15 2 2 2 16 16 16 17 17 17 1 1 8 8 2 2 2 2 2 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 10 10 10 10 10 11 11 11 11 6 6 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 7 9 13 16 17 7 11 7 11 8 14 8 14 12 15 12 15 5 11 5 11 1 12 1 12 11 18 11 18 19 20 21 19 20 21 19 20 21 9 18 9 18 179.4976 -0.4938 -179.6883 -59.9691 60.5825 -35.0401 144.93 144.0939 -35.9361 179.5008 -1.0942 -0.5074 178.8976 179.8628 -0.0279 -0.1279 179.9814 -179.1732 0.8566 1.4326 -178.5377 -1.3611 179.4541 178.6081 -0.5767 0.4225 -179.6483 -179.6848 0.2444 179.7955 -59.5157 59.1446 63.377 -175.9342 -57.2739 -63.8054 56.8834 175.5437 -179.2786 0.792 -0.0793 179.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4369 LenP2D= 14821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.79D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00580 0.00774 0.01674 0.01978 0.02018 0.02037 0.02053 0.02084 0.02113 0.02123 0.02144 0.02232 0.05483 0.05685 0.05802 0.05810 0.09895 0.11057 0.13465 0.14950 0.15766 0.16000 0.16011 0.16108 0.16164 0.19149 0.21391 0.22641 0.23645 0.24519 0.24880 0.25352 0.25795 0.27475 0.30224 0.31605 0.32617 0.33322 0.33340 0.33685 0.33755 0.34130 0.34376 0.34481 0.35159 0.36736 0.37442 0.41221 0.43380 0.44545 0.45267 0.50217 0.51750 0.53267 0.75186 0.94443 RFO step: Lambda=-8.19077592D-08. 1 2 0.00063169 0.00000045 0.00000043 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.41757 2.63352 2.80059 2.44242 2.43035 2.81217 2.67024 2.68265 2.66123 2.06474 2.68287 2.66527 2.06532 2.88189 2.09598 2.09609 2.66113 2.06704 2.08809 2.08432 2.08434 2.06108 2.17089 2.04288 2.06906 2.01378 2.18259 2.08681 2.09676 2.09800 2.08842 2.02364 2.15189 2.10763 2.08803 2.11933 2.07580 1.86234 1.90495 1.90495 1.94517 1.94446 1.90108 2.16392 2.04798 2.07001 2.11680 2.09088 2.07550 1.91910 1.93240 1.93275 1.89352 1.89329 1.89177 3.13558 -0.00493 3.13717 -1.04197 1.03397 -0.51324 2.63592 2.60095 -0.53308 3.12543 -0.01575 -0.01717 3.12483 3.13641 0.00295 -0.00407 -3.13753 -3.11116 0.02307 0.03002 -3.11893 -0.07118 3.12632 3.07833 -0.00736 0.02000 -3.11898 -3.12952 0.01468 3.14136 -1.04965 1.04924 1.06328 -3.12773 -1.02884 -1.06414 1.02804 3.12693 -3.10367 0.03533 -0.01426 3.12475 -0.00002 -0.00002 0.00000 0.00004 -0.00007 0.00009 -0.00002 0.00004 -0.00005 0.00000 -0.00008 -0.00006 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00003 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00015 -0.00004 0.00000 -0.00007 -0.00013 0.00015 -0.00004 0.00005 -0.00002 0.00002 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00002 0.00003 0.00003 0.00002 0.00007 -0.00001 -0.00006 -0.00002 0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00009 0.00003 0.00000 -0.00001 0.00001 0.00005 0.00007 0.00000 -0.00006 0.00007 0.00003 -0.00010 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00010 0.00010 -0.00007 -0.00011 -0.00004 0.00061 0.00045 0.00078 0.00063 0.00002 0.00005 0.00003 0.00005 0.00000 -0.00002 -0.00001 -0.00003 -0.00018 -0.00003 -0.00020 -0.00005 0.00028 0.00017 0.00012 0.00001 -0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00007 -0.00002 0.00005 0.00009 0.00001 -0.00001 0.00002 -0.00006 -0.00010 -0.00004 0.00000 0.00006 -0.00002 -0.00002 0.00001 0.00009 -0.00004 0.00022 -0.00003 0.00006 -0.00007 -0.00002 -0.00012 -0.00013 0.00000 0.00006 0.00000 -0.00001 0.00007 0.00002 0.00000 -0.00002 -0.00003 -0.00023 -0.00021 0.00008 0.00013 0.00014 -0.00010 -0.00004 0.00003 0.00010 -0.00013 0.00000 -0.00007 0.00006 -0.00004 0.00005 -0.00001 0.00009 -0.00005 0.00001 0.00003 0.00004 -0.00011 0.00020 -0.00009 -0.00009 0.00009 0.00001 -0.00010 -0.00006 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00032 0.00045 -0.00002 0.00004 -0.00012 0.00100 0.00137 0.00090 0.00126 0.00012 0.00006 0.00000 -0.00006 0.00009 0.00001 0.00022 0.00015 0.00014 -0.00022 0.00020 -0.00015 0.00002 -0.00017 0.00041 0.00021 -0.00023 -0.00014 -0.00016 -0.00007 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00009 0.00009 0.00011 -0.00018 -0.00027 0.00001 -0.00008 -0.00016 -0.00006 0.00000 0.00002 -0.00017 0.00037 -0.00007 0.00011 -0.00009 0.00001 -0.00008 -0.00016 0.00000 0.00004 -0.00001 -0.00001 0.00011 0.00004 -0.00002 0.00001 0.00000 -0.00021 -0.00014 0.00006 0.00008 0.00012 -0.00006 -0.00006 0.00009 0.00005 -0.00014 0.00002 -0.00007 0.00005 -0.00008 0.00005 0.00003 0.00000 -0.00003 0.00001 0.00003 0.00005 -0.00006 0.00026 -0.00009 -0.00016 0.00017 0.00004 -0.00020 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00003 0.00042 0.00054 -0.00009 -0.00007 -0.00016 0.00161 0.00182 0.00168 0.00189 0.00015 0.00010 0.00003 -0.00001 0.00008 -0.00001 0.00021 0.00012 -0.00004 -0.00025 0.00000 -0.00021 0.00030 0.00000 0.00053 0.00022 -0.00024 -0.00020 -0.00014 -0.00011 0.00004 0.00007 0.00001 0.00006 0.00009 0.00003 0.00008 0.00011 0.00005 -0.00028 -0.00031 0.00002 -0.00001 3.41740 2.63346 2.80059 2.44244 2.43019 2.81254 2.67016 2.68276 2.66114 2.06475 2.68279 2.66512 2.06533 2.88194 2.09598 2.09608 2.66124 2.06708 2.08807 2.08432 2.08434 2.06087 2.17075 2.04294 2.06913 2.01390 2.18253 2.08675 2.09685 2.09806 2.08828 2.02366 2.15181 2.10768 2.08795 2.11938 2.07582 1.86234 1.90492 1.90496 1.94520 1.94451 1.90102 2.16418 2.04788 2.06986 2.11697 2.09092 2.07530 1.91909 1.93238 1.93273 1.89356 1.89333 1.89174 3.13600 -0.00439 3.13708 -1.04204 1.03381 -0.51163 2.63774 2.60263 -0.53118 3.12558 -0.01565 -0.01714 3.12482 3.13649 0.00293 -0.00386 -3.13741 -3.11120 0.02282 0.03003 -3.11914 -0.07088 3.12632 3.07886 -0.00713 0.01977 -3.11918 -3.12966 0.01457 3.14140 -1.04957 1.04925 1.06334 -3.12764 -1.02882 -1.06406 1.02815 3.12697 -3.10395 0.03502 -0.01424 3.12473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000022 0.003123 0.000632 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.950143e-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 1 2 2 3 4 5 6 6 7 7 8 9 9 10 10 10 11 12 13 13 13 11 6 10 5 5 8 7 9 8 14 11 12 15 13 16 17 12 18 19 20 21 1.8085 1.3936 1.482 1.2925 1.2861 1.4881 1.413 1.4196 1.4083 1.0926 1.4197 1.4104 1.0929 1.525 1.1091 1.1092 1.4082 1.0938 1.105 1.103 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 4 2 2 7 6 6 8 5 5 7 6 6 12 2 2 2 13 13 16 1 1 8 9 9 11 10 10 10 19 19 20 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 4 8 8 7 9 9 8 14 14 7 11 11 12 15 15 13 16 17 16 17 17 8 12 12 11 18 18 19 20 21 20 21 21 118.0912 124.383 117.0484 118.5483 115.3812 125.0533 119.5655 120.1356 120.2067 119.6577 115.9461 123.294 120.7585 119.6353 121.4286 118.9344 106.7041 109.1456 109.1455 111.4501 111.4092 108.9237 123.9833 117.3403 118.603 121.2837 119.7986 118.9175 109.9564 110.7184 110.7386 108.4904 108.4776 108.3904 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 6 6 6 3 3 4 4 2 2 9 9 2 2 7 7 6 6 14 14 5 5 7 7 6 6 15 15 2 2 2 16 16 16 17 17 17 1 1 8 2 2 2 2 2 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 10 10 10 10 10 11 11 11 6 6 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 7 9 13 16 17 7 11 7 11 8 14 8 14 12 15 12 15 5 11 5 11 1 12 1 12 11 18 11 18 19 20 21 19 20 21 19 20 21 9 18 9 179.6556 -0.2827 179.7464 -59.7003 59.2419 -29.4066 151.027 149.0233 -30.5431 179.0741 -0.9025 -0.9839 179.0394 179.7028 0.1688 -0.2331 -179.7671 -178.2566 1.3217 1.7202 -178.7015 -4.0782 179.1248 176.3755 -0.4215 1.146 -178.7045 -179.3083 0.8411 179.9869 -60.1403 60.1172 60.9214 -179.2059 -58.9484 -60.9706 58.9021 179.1596 -177.8273 2.0245 -0.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.54349999999994 AuxInfo=1/0/N:13,10,9,12,7,6,11,8,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;;;s3s4;s2;s6;s5s7;s6;s2;s1s8;s9s11;s10;s7;s9;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.854718 0.000000 4.149617 4.935698 0.000000 2.794260 5.772056 2.164015 0.000000 3.063484 4.783804 1.218835 1.214622 0.000000 4.494668 1.366019 4.166360 4.674964 3.768018 0.000000 4.007512 2.314113 2.781633 3.487557 2.472280 1.412234 0.000000 2.712429 3.599728 2.310855 2.323181 1.492458 2.410593 1.392835 0.000000 3.986694 2.468499 4.958140 4.989007 4.298260 1.405099 2.455300 2.806012 0.000000 6.770998 1.469477 6.366919 7.078592 6.143802 2.436960 3.682110 4.843515 2.895229 0.000000 1.709168 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6PX 6PY 6PZ 4 O 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97458 1.00943 1.09310 0.91843 1.78615 1.80044 1.80231 0.22795 0.22690 0.22734 0.72069 0.90121 0.91816 0.56512 0.84734 0.94518 1.13230 0.85934 0.94515 0.89997 0.97207 1.17292 1.30244 0.13304 0.36619 0.46355 1.13261 0.85892 0.98362 0.90556 1.31056 0.99009 1.04618 0.41541 0.22082 0.30665 1.13263 0.85888 0.98614 0.90364 1.04729 1.27993 1.01628 0.24912 0.38721 0.28940 1.15949 0.83056 0.89931 0.56494 1.00703 0.99735 0.98004 0.18201 0.17314 0.19865 1.17440 0.81403 0.77929 0.26153 0.81698 0.93132 0.81327 -0.08632 -0.10257 0.19726 1.17430 0.81402 0.74987 0.58226 0.90153 0.96106 0.78014 0.11812 0.20423 0.21517 1.17433 0.81390 0.76511 0.30741 0.85601 0.87808 0.85991 -0.13066 -0.27367 0.20520 1.17429 0.81414 0.74938 0.52119 0.94256 0.91271 0.79774 0.09932 0.08764 0.26690 1.17442 0.81417 0.75132 0.61011 0.73878 0.88149 0.96902 0.03020 0.10363 0.17991 1.17427 0.81396 0.74249 0.67767 0.84448 0.92127 0.86051 0.02373 0.09253 0.25625 1.17436 0.81404 0.75224 0.52397 0.90632 0.94821 0.77126 -0.05940 0.12377 0.21903 1.17419 0.81431 0.72615 0.68642 0.89764 0.89317 0.94148 0.16177 0.16467 0.23182 0.50253 0.19904 0.51684 0.22087 0.51635 0.26783 0.51643 0.26809 0.51112 0.23078 0.51071 0.27620 0.50903 0.25309 0.50888 0.25257 -6.4172 -3.1974 -0.2996 7.1759 -81.1640 -81.6201 -83.9565 -1.5991 -1.1128 1.7599 1.0828 0.6268 -1.7096 -1.5991 -1.1128 1.7599 -126.0633 16.5248 3.3300 -27.4801 -9.0259 -12.1105 -12.8814 15.3790 6.3376 1.5743 -3151.6018 -916.6280 -134.2367 69.2833 -122.7544 86.2000 32.6077 -100.4827 21.1313 -731.7559 -575.8611 -185.8788 6.6191 -22.3204 35.2656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:13,10,9,12,7,6,11,8,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;;;s3s4;s2;s6;s5s7;s6;s2;s1s8;s9s11;s10;s7;s9;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041010 0.000000 4.445900 4.935349 0.000000 2.962866 5.912484 2.280768 0.000000 3.258970 4.822699 1.292471 1.286088 0.000000 4.649533 1.393598 4.160994 4.775122 3.770821 0.000000 4.154885 2.372110 2.763314 3.567263 2.455927 1.413028 0.000000 2.855964 3.676867 2.373670 2.387017 1.488137 2.444975 1.408260 0.000000 4.090422 2.495966 4.995201 5.078626 4.306382 1.419596 2.447739 2.820625 0.000000 6.918014 1.482008 6.382100 7.213993 6.182664 2.466472 3.735207 4.910034 2.910405 0.000000 1.808499 4.234187 3.643569 2.946474 2.559228 2.843879 2.458410 1.419716 2.456625 5.162113 0.000000 2.755548 3.756679 4.773744 4.322406 3.824104 2.446340 2.814229 2.431645 1.410402 4.319840 1.408212 0.000000 8.327908 2.412740 7.195411 8.305368 7.208027 3.724958 4.773460 6.088327 4.404524 1.525033 6.539806 5.805906 0.000000 5.022196 2.579438 2.439555 3.824534 2.629110 2.178070 1.092616 2.167889 3.440987 4.058734 3.444063 3.906700 4.787386 0.000000 4.915746 2.797644 6.064741 6.148075 5.399252 2.197215 3.448323 3.913264 1.092921 2.615016 3.434589 2.162233 4.131240 4.359797 0.000000 6.842607 2.122444 6.664921 7.479060 6.438458 2.751267 4.064647 5.100731 2.856788 1.109147 5.172105 4.202643 2.189305 4.516378 2.376621 0.000000 6.853285 2.122484 6.802104 7.319791 6.424277 2.748062 4.066012 5.093419 2.846846 1.109203 5.163509 4.196881 2.188834 4.527260 2.362708 1.805136 0.000000 2.843150 4.658887 5.736822 5.026736 4.713593 3.437933 3.907930 3.421186 2.172337 4.979690 2.160833 1.093833 6.501448 5.000298 2.482800 4.730440 4.730339 0.000000 9.081344 3.385618 8.252666 9.278214 8.208204 4.595476 5.756282 7.017859 5.038532 2.167246 7.329333 6.446770 1.104968 5.853141 4.545473 2.535356 2.535092 7.011389 0.000000 8.588619 2.665010 7.175464 8.273696 7.220140 3.991246 4.869617 6.213273 4.820992 2.175414 6.789955 6.179707 1.102974 4.743083 4.671515 3.105813 2.532424 6.940031 1.791801 0.000000 8.580874 2.665125 7.046851 8.414058 7.232959 3.993867 4.868780 6.219647 4.827506 2.175678 6.797067 6.184327 1.102985 4.732832 4.679275 2.533616 3.105691 6.940937 1.791666 1.789065 0.000000 1.2872085 0.3656320 0.2893369 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 150 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4349 LenP2D= 14685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.15D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.85756958483 -1048.85005328763 0.007516297204 -1049.13824300676 -0.288189719137 -1049.04083749776 0.097405509003 -1049.16169712422 -0.120859626464 -1049.19375053962 -0.032053415400 -1049.19527464125 -0.001524101624 -1049.19565145179 -0.000376810545 -1049.19567872866 -0.000027276863 -1049.19568068485 -0.000001956192 -1049.19574436864 -0.000063683789 -1049.19574449647 -0.000000127828 -1049.19574419287 0.000000303590 -1049.19574454792 -0.000000355050 -1049.19574459846 -0.000000050534 -1049.19574460030 -0.000000001847 -1049.19574460048 -0.000000000173 -1049.19574460048 -0.000000000004 -1049.19574460050 -0.000000000014 -1049.19574460 19 1.046246306337e+03 -4.204741190874e+03 1.242289156672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52470994e+00 -1.25796843e+00 -1.17862546e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.044874316 -0.028864317 -0.000112664 -0.010178975 0.006128468 -0.000580584 -0.010050576 0.083025986 -0.052024363 0.076308231 -0.022942661 0.058375338 -0.060214737 -0.045252587 -0.004931225 0.010041976 0.010058538 0.000809221 0.000358598 0.001198992 -0.001091659 -0.005557919 0.000793121 -0.000332878 -0.007050081 -0.002657398 -0.000139281 0.002753965 0.009705376 0.000067739 -0.023121380 0.008689653 0.001614310 0.001882284 -0.005416880 -0.000232613 -0.010272869 0.002338222 -0.000712785 0.000669122 -0.001746448 -0.000072959 -0.002923348 -0.002288619 -0.000114961 -0.003206703 -0.003821836 -0.001179431 -0.003406197 -0.003814987 0.000901723 0.001184165 -0.000204443 -0.000258738 -0.005099477 -0.002822623 -0.000262836 0.001298705 -0.000969469 0.003505092 0.001710901 -0.001136089 -0.003226444 0.083025986 0.021614437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.21764022890 -1049.21767694157 -0.000036712676 -1049.21767669971 0.000000241866 -1049.21767624944 0.000000450270 -1049.21767720737 -0.000000957929 -1049.21767745653 -0.000000249161 -1049.21767745870 -0.000000002175 -1049.21767745881 -0.000000000104 -1049.21767745879 0.000000000019 -1049.21767745881 -0.000000000022 -1049.21767746 10 1.045286985431e+03 -4.164998246683e+03 1.223067269657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 939524096 MDV= 868204429 LenX= 868204429 LenY= 868180272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.721016 -18.816840 -18.806250 -18.803721 -14.216699 -10.000245 -9.996007 -9.993179 -9.979074 -9.949409 -9.946828 -9.944422 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H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97495 1.00973 1.09628 0.92047 1.78626 1.79834 1.80252 0.22842 0.22741 0.22760 0.71551 0.87027 0.91744 0.62797 0.84311 0.96125 1.13234 0.85933 0.94642 0.90846 0.95877 1.16595 1.30223 0.14742 0.37041 0.46603 1.13277 0.85881 0.99245 0.93097 1.30734 0.94000 1.03498 0.43295 0.22978 0.33658 1.13279 0.85878 0.99550 0.92912 0.99464 1.28777 0.99498 0.25536 0.41140 0.31368 1.15966 0.83050 0.89388 0.64849 0.97957 0.97056 0.95855 0.16707 0.15597 0.23054 1.17444 0.81404 0.77721 0.28663 0.81263 0.91967 0.80768 -0.08872 -0.09635 0.19885 1.17431 0.81402 0.75075 0.59030 0.89304 0.96675 0.77516 0.11591 0.19671 0.21610 1.17437 0.81396 0.76486 0.33704 0.84772 0.86979 0.85820 -0.14605 -0.27852 0.20801 1.17433 0.81414 0.75062 0.53515 0.93640 0.90810 0.78684 0.10283 0.08248 0.26649 1.17443 0.81420 0.74875 0.61332 0.74095 0.87146 0.96519 0.02987 0.11407 0.17671 1.17441 0.81398 0.73738 0.71892 0.81381 0.89637 0.84424 0.04144 0.04436 0.24993 1.17438 0.81406 0.75367 0.53386 0.89741 0.95044 0.76586 -0.07287 0.13094 0.22355 1.17421 0.81433 0.72521 0.69315 0.88262 0.89878 0.94068 0.14806 0.16805 0.23419 0.50186 0.19413 0.51421 0.22522 0.51434 0.27146 0.51439 0.27213 0.51007 0.22916 0.50685 0.28085 0.50788 0.25585 0.50784 0.25534 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N C C C C C C C C H H H H H H H H 0.024647 -0.257360 -0.196635 -0.174007 0.005199 0.393920 -0.493052 0.550621 -0.357371 -0.248965 -0.334841 -0.171292 -0.679282 0.304016 0.260571 0.214201 0.213477 0.260769 0.212294 0.236274 0.236816 0.00000 -2.73262730e+00 -1.36236070e+00 -1.44035532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9456 -3.4628 -0.3661 7.7696 -81.8086 -82.7437 -84.0426 -1.5488 -1.2050 1.5211 1.0564 0.1213 -1.1777 -1.5488 -1.2050 1.5211 -146.6435 17.0300 3.0892 -30.5742 -10.3149 -12.8056 -14.9135 17.1715 5.4208 1.0346 -3266.5738 -990.2779 -132.4026 93.2890 -128.2201 110.1588 31.8533 -105.7163 22.1008 -769.1586 -594.9593 -196.5783 6.7237 -26.5701 45.4031 0 -1049.2176775 2.48E-9 4.164E-5 0.785383,0.0901768,-0.8755599,-1.1514667,-0.8959195,1.130927 C01 [X(C8H8Cl1N1O3)] -2.7326273 -1.3623607 -0.1440355 @ -0.000020708 0.000010183 0.000006319 0.000013561 0.000015320 -0.000011728 0.000012066 0.000050537 -0.000008539 -0.000048229 0.000034226 -0.000044892 0.000116787 -0.000034884 0.000049516 -0.000008458 0.000058157 0.000011185 0.000025526 -0.000033932 0.000009831 -0.000168119 -0.000108299 -0.000026534 0.000043557 -0.000068041 -0.000003093 0.000006195 -0.000021634 0.000013022 0.000097697 0.000073351 -0.000000596 -0.000100630 0.000048045 0.000000973 -0.000018220 0.000023433 0.000000504 0.000012564 0.000001099 -0.000000834 0.000004507 -0.000005365 -0.000002717 0.000004285 -0.000005956 0.000007446 0.000003782 -0.000008004 -0.000005828 0.000012617 -0.000008581 -0.000001221 0.000007250 -0.000009381 0.000003328 0.000002668 -0.000004593 -0.000000483 0.000001299 -0.000005682 0.000004340 193.54349999999994 AuxInfo=1/0/N:13,10,9,12,7,6,11,8,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;;;s3s4;s2;s6;s5s7;s6;s2;s1s8;s9s11;s10;s7;s9;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000240734 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:13,10,9,12,7,6,11,8,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;;;s3s4;s2;s6;s5s7;s6;s2;s1s8;s9s11;s10;s7;s9;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26249.inp" -scrdir="/scratch/" chk=000240734-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 000240734 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 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 (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| 0.000273 0.000067 0.013679 0.006140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.208575e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.4262968797 154 356 154 52 52 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 21 21 21 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 0 193.54349999999994 AuxInfo=1/0/N:13,10,9,12,7,6,11,8,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;;;s3s4;s2;s6;s5s7;s6;s2;s1s8;s9s11;s10;s7;s9;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.041009 0.000000 4.445900 4.935349 0.000000 2.962867 5.912484 2.280767 0.000000 3.258971 4.822699 1.292471 1.286088 0.000000 4.649533 1.393597 4.160994 4.775122 3.770822 0.000000 4.154885 2.372110 2.763314 3.567263 2.455927 1.413028 0.000000 2.855964 3.676867 2.373670 2.387017 1.488137 2.444976 1.408260 0.000000 4.090422 2.495967 4.995202 5.078627 4.306383 1.419597 2.447740 2.820626 0.000000 6.918014 1.482008 6.382100 7.213993 6.182665 2.466472 3.735207 4.910035 2.910406 0.000000 1.808498 4.234187 3.643568 2.946475 2.559228 2.843880 2.458411 1.419715 2.456626 5.162114 0.000000 2.755548 3.756679 4.773744 4.322406 3.824105 2.446340 2.814229 2.431645 1.410402 4.319841 1.408212 0.000000 8.327908 2.412740 7.195411 8.305368 7.208028 3.724957 4.773460 6.088327 4.404524 1.525032 6.539806 5.805906 0.000000 5.022197 2.579438 2.439555 3.824534 2.629111 2.178070 1.092616 2.167890 3.440988 4.058734 3.444063 3.906701 4.787386 0.000000 4.915746 2.797644 6.064741 6.148075 5.399252 2.197215 3.448323 3.913264 1.092921 2.615016 3.434589 2.162232 4.131240 4.359798 0.000000 6.842607 2.122444 6.664922 7.479061 6.438459 2.751267 4.064648 5.100731 2.856788 1.109148 5.172105 4.202643 2.189305 4.516379 2.376621 0.000000 6.853285 2.122485 6.802104 7.319791 6.424277 2.748062 4.066013 5.093419 2.846846 1.109204 5.163510 4.196881 2.188834 4.527261 2.362708 1.805136 0.000000 2.843149 4.658887 5.736821 5.026736 4.713593 3.437933 3.907930 3.421185 2.172337 4.979690 2.160833 1.093833 6.501448 5.000299 2.482800 4.730440 4.730339 0.000000 9.081343 3.385618 8.252666 9.278213 8.208204 4.595475 5.756282 7.017859 5.038532 2.167245 7.329333 6.446769 1.104968 5.853141 4.545473 2.535355 2.535092 7.011389 0.000000 8.588619 2.665010 7.175464 8.273696 7.220141 3.991245 4.869617 6.213273 4.820993 2.175414 6.789956 6.179707 1.102974 4.743083 4.671516 3.105814 2.532424 6.940032 1.791801 0.000000 8.580874 2.665125 7.046850 8.414058 7.232959 3.993866 4.868780 6.219647 4.827506 2.175678 6.797067 6.184327 1.102986 4.732831 4.679275 2.533616 3.105691 6.940937 1.791666 1.789066 0.000000 C8H8ClNO3 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 0 193.54349999999994 AuxInfo=1/0/N:13,10,9,12,7,6,11,8,1,5,3,4,2/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NC3C3C3C3CC3C3CHHHHHHHH/rB:;;;s3s4;s2;s6;s5s7;s6;s2;s1s8;s9s11;s10;s7;s9;s10;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2872083 0.3656320 0.2893369 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= 4851 NPrTT= 24606 LenC2= 4349 LenP2D= 14685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.15D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.86634714772 -1048.78539221582 0.080954931898 -1049.11417851578 -0.328786299958 -1048.70358876922 0.410589746553 -1049.16855439869 -0.464965629463 -1049.21273796206 -0.044183563375 -1049.21638527844 -0.003647316376 -1049.21748480189 -0.001099523455 -1049.21754174471 -0.000056942821 -1049.21754600780 -0.000004263082 -1049.21768071328 -0.000134705480 -1049.21767974399 0.000000969286 -1049.21768078896 -0.000001044970 -1049.21768088948 -0.000000100516 -1049.21768093742 -0.000000047948 -1049.21768093957 -0.000000002149 -1049.21768093990 -0.000000000328 -1049.21768093992 -0.000000000018 -1049.21768093991 0.000000000003 -1049.21768094 19 1.045287104960e+03 -4.164998647416e+03 1.223067564637e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 939524096 MDV= 868204177 LenX= 868204177 LenY= 868180020 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096361. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 4.07D+02 1.01D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 3.74D+02 5.75D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 1.38D+00 2.57D-01. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 2.42D-03 6.35D-03. 50 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 5.81D-07 6.72D-05. 12 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 2.82D-11 8.25D-07. 3 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 4.63D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.942 -2.950 123.264 3.629 -2.936 57.815 339.593 -34.329 280.678 28.989 -25.687 104.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT744.700S 2018-01-22T08:09:33.000+01:00 -100.72098 -18.81684 -18.80625 -18.80372 -14.21670 -10.00025 -9.99600 -9.99319 -9.97907 -9.94941 -9.94684 -9.94443 -9.90994 -9.19983 -7.02623 -7.01182 -7.01085 -1.11526 -0.99493 -0.95953 -0.84222 -0.78782 -0.75308 -0.72818 -0.68442 -0.65386 -0.59692 -0.58626 -0.54173 -0.50959 -0.48310 -0.47377 -0.46246 -0.45944 -0.45192 -0.43522 -0.42026 -0.38625 -0.38161 -0.38045 -0.36579 -0.35898 -0.35252 -0.32468 -0.30746 -0.29121 -0.28219 -0.27371 -0.26888 -0.25579 -0.23645 -0.22023 -0.13950 -0.07126 -0.05606 -0.03688 0.02857 0.06471 0.06739 0.07110 0.07474 0.10661 0.12596 0.13055 0.14045 0.14367 0.14945 0.16406 0.16690 0.17333 0.19525 0.20278 0.21806 0.23212 0.23437 0.25302 0.26032 0.27146 0.27517 0.28590 0.30341 0.31055 0.31841 0.33455 0.34526 0.35069 0.36096 0.37044 0.37963 0.38213 0.39255 0.40490 0.41811 0.45682 0.47344 0.47469 0.49791 0.50366 0.52431 0.54367 0.57446 0.58196 0.60275 0.61424 0.64602 0.65693 0.68367 0.69652 0.71385 0.73612 0.76427 0.78873 0.79684 0.80448 0.84486 0.84817 0.87599 0.89988 0.92070 0.94318 0.96991 1.00145 1.02508 1.04565 1.05127 1.06155 1.07792 1.13345 1.15478 1.21842 1.26076 1.29491 1.32867 1.41871 1.53847 1.70209 1.77248 5.86488 5.89374 5.91171 8.81565 22.21536 22.47690 22.49644 22.53903 22.60846 22.61068 22.65792 22.73907 31.32487 41.44417 41.52785 41.54557 217.72011 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 Cl O O O N C C C C C C C C H H H H H H H H 0.024661 -0.257359 -0.196646 -0.174011 0.005216 0.393793 -0.493036 0.550415 -0.357311 -0.248873 -0.334698 -0.171209 -0.679321 0.304023 0.260560 0.214180 0.213452 0.260765 0.212301 0.236279 0.236819 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C 0.024661 -0.257359 -0.196646 -0.174011 0.005216 0.393793 -0.189012 0.550415 -0.096752 0.178759 -0.334698 0.089556 0.006079 0.00000 -2.57468599e+00 -1.64733878e+00 -1.90021906e-02 1.78942407e+02 -2.94955312e+00 1.23263584e+02 3.62899883e+00 -2.93645892e+00 5.78146680e+01 -0.0032 -0.0026 -0.0023 2.1085 5.6038 9.6011 42.0359 54.7278 94.8572 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 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