Gaussian 09 GINC-KIMIK2034 CBGUSER 000244421 EM64L-G09RevD.01 24-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 221.5535999999999 0 1 AuxInfo=1/0/N:11,12,9,15,7,8,10,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23ClOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s4s6;s3s5s8;s1s13;s9;s11;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3148.inp" -scrdir="/scratch/" chk=000244421.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 000244421 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 11 11 12 13 15 15 15 10 22 14 23 13 14 7 13 19 9 11 10 12 14 10 16 12 17 18 15 20 21 1.7681 1.3475 1.0347 1.3694 0.9995 1.2103 1.2273 1.4239 1.414 1.0287 1.4023 1.4172 1.4209 1.4135 1.4485 1.4053 1.0878 1.3821 1.0958 1.0961 1.5209 1.1104 1.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 7 7 13 6 6 9 10 10 12 7 7 10 2 2 8 7 7 12 8 8 11 4 4 6 3 3 5 1 1 1 13 13 20 2 3 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 15 15 15 22 23 13 19 19 9 11 11 12 14 14 10 16 16 8 9 9 12 17 17 11 18 18 6 15 15 5 8 8 13 20 21 20 21 21 113.1393 111.772 126.0099 115.4723 118.4502 116.7764 122.3935 120.8286 118.2433 119.1878 122.5689 118.6886 122.8978 118.4134 123.0884 115.5954 121.3162 119.6989 120.1193 120.1817 121.2243 118.3466 120.4291 123.5626 121.6993 114.6946 119.0337 114.5509 126.4155 111.5244 109.338 108.6422 111.1729 109.0976 106.9255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 13 13 19 19 7 7 19 19 6 6 11 11 6 6 9 9 12 12 14 14 10 10 14 14 10 10 12 12 7 7 16 16 7 7 17 17 4 4 4 6 6 6 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 14 14 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 8 9 5 8 9 11 9 11 4 15 4 15 10 16 10 16 12 17 12 17 2 9 2 9 11 18 11 18 3 5 3 5 2 8 2 8 8 18 8 18 1 20 21 1 20 21 0.1146 -179.9173 -0.0644 179.9578 178.8045 -1.6431 1.8572 -178.5905 2.0172 179.6506 178.8826 -3.484 179.4578 -0.6871 -0.102 179.7531 -179.4844 0.656 0.0503 -179.8094 -179.9668 0.0669 -0.0265 -179.9929 -0.1209 179.8897 179.9411 -0.0483 -179.9958 0.0284 -0.0583 179.9659 -179.9263 0.0424 0.212 -179.8192 0.064 -179.9468 179.9235 -0.0873 -133.5667 104.1234 -13.5541 48.7511 -73.5588 168.7637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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= 5321 LenP2D= 17842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.66D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.01351 0.01402 0.01477 0.01546 0.01740 0.01801 0.01930 0.01994 0.02039 0.02068 0.02076 0.02097 0.02118 0.02168 0.02628 0.03548 0.06409 0.06809 0.08053 0.13786 0.14971 0.15981 0.15997 0.16007 0.16009 0.16100 0.16641 0.18052 0.22391 0.23079 0.23336 0.23485 0.24003 0.24735 0.25025 0.25139 0.25173 0.27412 0.32051 0.32455 0.32878 0.34116 0.34537 0.34597 0.35023 0.38572 0.39179 0.40872 0.41149 0.41441 0.42768 0.43476 0.43854 0.45250 0.47666 0.47883 0.49964 0.50822 0.53988 0.65283 0.83442 0.96412 RFO step: Lambda=-1.80967879D-07. 1 2 0.00093829 0.00000083 0.00000062 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.58586 2.60287 1.92942 2.62354 1.87964 2.39402 2.41837 2.68357 2.61011 1.94233 2.67132 2.70157 2.72089 2.68742 2.75774 2.66570 2.06936 2.64396 2.06013 2.06697 2.89741 2.07816 2.07812 1.88877 1.90322 2.24293 2.03294 2.00732 2.03797 2.13736 2.10786 2.07568 2.06393 2.14358 2.09830 2.12414 2.06074 2.13602 2.05919 2.08797 2.07210 2.09098 2.12010 2.12446 2.06356 2.09516 2.20597 2.03207 2.04515 2.10166 2.01559 2.16593 2.01905 1.85009 1.85009 1.91011 1.90945 1.92291 0.00072 -3.14070 0.00036 -3.14158 -3.13855 0.00342 0.00405 -3.13716 0.00007 -3.14080 3.14067 -0.00020 -3.14121 0.00070 0.00000 -3.14127 3.14145 0.00014 0.00025 -3.14105 -3.14058 0.00084 0.00040 -3.14137 -0.00059 3.14056 -3.14154 -0.00039 -3.14059 0.00064 0.00036 3.14159 3.14087 -0.00055 -0.00103 3.14073 0.00005 -3.14109 3.14135 0.00021 -3.13756 1.05799 -1.05041 0.00339 -2.08425 2.09053 -0.00009 0.00007 0.00007 0.00004 0.00000 0.00003 0.00008 -0.00002 -0.00005 -0.00002 0.00005 0.00000 0.00004 0.00006 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00006 0.00001 0.00003 -0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00013 -0.00006 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00003 0.00010 0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00011 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00002 -0.00005 0.00009 -0.00006 -0.00004 0.00005 -0.00006 -0.00002 0.00003 0.00008 -0.00011 -0.00007 -0.00007 -0.00001 0.00002 0.00015 0.00020 -0.00007 -0.00003 0.00013 -0.00002 0.00036 0.00020 0.00006 0.00004 0.00002 -0.00001 -0.00007 -0.00012 -0.00002 -0.00007 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00007 -0.00005 -0.00007 -0.00004 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00006 0.00007 -0.00083 -0.00082 -0.00076 -0.00070 -0.00068 -0.00062 -0.00057 0.00023 0.00019 0.00006 0.00006 0.00007 0.00010 -0.00008 -0.00008 0.00003 0.00012 0.00000 -0.00001 0.00007 -0.00030 -0.00009 -0.00003 -0.00004 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00021 -0.00026 -0.00010 0.00011 -0.00001 0.00002 0.00000 -0.00002 -0.00007 0.00009 -0.00002 -0.00005 -0.00010 0.00016 -0.00006 -0.00004 0.00010 0.00003 -0.00008 0.00005 0.00001 0.00006 -0.00007 -0.00010 -0.00043 0.00052 -0.00017 0.00025 -0.00008 0.00035 0.00016 0.00019 -0.00040 -0.00029 -0.00001 -0.00096 -0.00130 -0.00084 0.00112 -0.00041 -0.00066 -0.00034 -0.00059 0.00024 -0.00023 0.00017 -0.00030 -0.00033 -0.00004 -0.00008 0.00021 0.00023 0.00047 -0.00004 0.00021 -0.00076 -0.00041 -0.00101 -0.00066 0.00030 0.00005 0.00056 0.00031 -0.00175 0.00029 -0.00201 0.00003 0.00064 0.00030 0.00036 0.00002 -0.00008 0.00018 -0.00032 -0.00007 -0.00057 -0.00072 -0.00029 -0.00015 -0.00030 0.00013 -0.00044 0.00017 0.00017 0.00007 0.00003 0.00005 0.00009 -0.00005 -0.00011 0.00000 0.00011 0.00001 0.00004 0.00010 -0.00019 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00022 -0.00015 -0.00009 0.00011 -0.00002 0.00002 -0.00001 -0.00001 -0.00006 0.00008 -0.00003 -0.00004 -0.00007 0.00011 -0.00003 -0.00003 0.00006 0.00002 -0.00006 0.00003 0.00001 0.00005 -0.00007 -0.00003 -0.00044 0.00048 -0.00008 0.00019 -0.00011 0.00040 0.00011 0.00018 -0.00036 -0.00020 -0.00011 -0.00103 -0.00137 -0.00085 0.00114 -0.00025 -0.00046 -0.00041 -0.00062 0.00037 -0.00025 0.00052 -0.00010 -0.00027 0.00000 -0.00007 0.00020 0.00016 0.00035 -0.00005 0.00013 -0.00078 -0.00043 -0.00103 -0.00068 0.00032 0.00005 0.00058 0.00032 -0.00182 0.00025 -0.00208 -0.00001 0.00064 0.00031 0.00038 0.00005 -0.00008 0.00019 -0.00027 0.00000 -0.00141 -0.00155 -0.00105 -0.00085 -0.00099 -0.00049 3.58542 2.60304 1.92959 2.62361 1.87968 2.39407 2.41845 2.68352 2.61000 1.94233 2.67143 2.70158 2.72093 2.68752 2.75754 2.66568 2.06934 2.64393 2.06014 2.06697 2.89741 2.07817 2.07810 1.88899 1.90307 2.24284 2.03305 2.00730 2.03799 2.13735 2.10785 2.07562 2.06401 2.14355 2.09827 2.12407 2.06085 2.13599 2.05916 2.08803 2.07213 2.09092 2.12014 2.12448 2.06362 2.09509 2.20594 2.03162 2.04562 2.10158 2.01578 2.16582 2.01946 1.85020 1.85027 1.90975 1.90924 1.92280 -0.00030 3.14112 -0.00049 -3.14045 -3.13881 0.00296 0.00364 -3.13778 0.00044 -3.14105 3.14120 -0.00030 -3.14148 0.00070 -0.00006 -3.14106 -3.14157 0.00049 0.00020 -3.14092 -3.14135 0.00041 -0.00062 3.14114 -0.00028 3.14061 -3.14096 -0.00007 3.14077 0.00089 -0.00172 3.14158 3.14151 -0.00025 -0.00065 3.14078 -0.00003 -3.14090 3.14109 0.00021 -3.13896 1.05644 -1.05147 0.00254 -2.08524 2.09004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000026 0.004414 0.000938 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.585177e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 11 11 12 13 15 15 15 10 22 14 23 13 14 7 13 19 9 11 10 12 14 10 16 12 17 18 15 20 21 1.8976 1.3774 1.021 1.3883 0.9947 1.2669 1.2797 1.4201 1.3812 1.0278 1.4136 1.4296 1.4398 1.4221 1.4593 1.4106 1.0951 1.3991 1.0902 1.0938 1.5332 1.0997 1.0997 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A35 10 14 7 7 13 6 6 9 10 10 12 7 7 10 2 2 8 7 7 12 8 8 11 4 4 6 3 3 5 1 1 1 13 13 20 2 3 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 15 15 15 22 23 13 19 19 9 11 11 12 14 14 10 16 16 8 9 9 12 17 17 11 18 18 6 15 15 5 8 8 13 20 21 20 21 21 108.2185 109.0463 128.5105 116.4788 115.0107 116.7672 122.4616 120.7712 118.9275 118.2544 122.8181 120.224 121.7042 118.0719 122.385 117.9831 119.6319 118.7227 119.8043 121.473 121.7227 118.2334 120.0438 126.3929 116.4288 117.1783 120.4164 115.4849 124.0987 115.6833 106.0024 106.0024 109.4412 109.4033 110.1748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 22 22 23 23 13 13 19 19 7 7 19 19 6 6 11 11 6 6 9 9 12 12 14 14 10 10 14 14 10 10 12 12 7 7 16 16 7 7 17 17 4 4 4 6 6 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 10 10 14 14 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 8 9 5 8 9 11 9 11 4 15 4 15 10 16 10 16 12 17 12 17 2 9 2 9 11 18 11 18 3 5 3 5 2 8 2 8 8 18 8 18 1 20 21 1 20 0.0415 180.0514 0.0207 -179.9993 -179.8258 0.1962 0.232 -179.7461 0.0043 -179.9545 179.9472 -0.0116 -179.9783 0.0401 0.0002 -179.9814 -180.0083 0.0081 0.0145 -179.9691 -179.9417 0.0482 0.0231 180.013 -0.034 179.9407 -179.9971 -0.0224 180.0573 0.0365 0.0207 179.9999 179.9586 -0.0318 -0.0591 179.9505 0.0028 -179.9714 179.9862 0.0119 -179.7687 60.6184 -60.1843 0.1942 -119.4187 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.5535999999999 AuxInfo=1/0/N:11,12,9,15,7,8,10,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23ClOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s4s6;s3s5s8;s1s13;s9;s11;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.195114 0.000000 9.278510 4.227917 0.000000 3.737866 6.526789 6.870259 0.000000 9.219887 2.668631 2.238868 7.616028 0.000000 3.031280 4.735708 6.415858 2.314402 6.462633 0.000000 4.365056 3.613718 5.013825 2.924025 5.073025 1.423947 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.22405 0.97375 1.01207 1.08430 0.92083 1.80270 1.79446 1.79146 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0.86548 0.75230 0.01577 0.04234 0.15394 1.17452 0.81384 0.80630 0.16560 0.94301 0.79883 0.75029 0.14184 0.07905 0.16359 1.17429 0.81405 0.72408 0.85858 0.92522 0.88386 0.85918 0.18323 0.19760 0.14266 0.51204 0.22585 0.50255 0.18751 0.51035 0.21622 0.48863 0.18829 0.50221 0.21259 0.49825 0.19987 0.43623 0.16408 0.46655 0.14354 0.8557 0.2631 -1.1679 1.4716 -82.5363 -94.8147 -94.6624 13.4476 -5.1785 -2.5217 8.1349 -4.1436 -3.9912 13.4476 -5.1785 -2.5217 -108.7375 -56.2872 -7.3901 -50.4941 -58.1705 -34.0125 -30.4167 -15.9590 -2.1841 -8.6726 -5094.0665 -917.3250 -186.3929 -94.0631 -176.0372 -226.0899 -84.8324 -50.5127 -84.5874 -1045.0793 -935.6102 -186.8290 -70.6547 -11.9217 -89.1412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5535999999999 AuxInfo=1/0/N:11,12,9,15,7,8,10,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23ClOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s4s6;s3s5s8;s1s13;s9;s11;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.041070 0.000000 9.452125 4.255448 0.000000 4.076134 6.701134 7.069780 0.000000 9.169925 2.598277 2.316068 7.787270 0.000000 3.025070 4.801580 6.473647 2.364118 6.479296 0.000000 4.383594 3.688811 5.072584 3.018474 5.100785 1.420085 0.000000 7.143779 2.468748 2.408432 5.369736 2.421031 4.253177 2.834261 0.000000 4.894666 2.389638 4.872404 4.405473 4.275486 2.413102 1.413600 2.464027 0.000000 6.305098 1.377378 3.722398 5.411971 2.865982 3.717476 2.448610 1.439835 1.410630 0.000000 5.508360 4.231888 4.227158 2.930809 4.884234 2.497950 1.429612 2.464226 2.471818 2.855106 0.000000 6.775447 3.742792 2.828035 4.281994 3.711117 3.753009 2.433889 1.422122 2.825231 2.465042 1.399124 0.000000 2.910914 6.125898 7.267320 1.266860 7.600089 1.381209 2.523288 5.254839 3.741205 4.959734 3.050011 4.443706 0.000000 8.575622 2.871003 1.388315 6.743092 1.279744 5.711081 4.293014 1.459331 3.782381 2.488400 3.812407 2.530148 6.701290 0.000000 1.897557 7.237539 8.770572 2.384291 8.958197 2.488608 3.862925 6.677943 4.868831 6.204050 4.570743 5.956381 1.533244 8.135536 0.000000 4.464937 2.584352 5.832772 4.929695 4.914584 2.650070 2.196462 3.446252 1.095059 2.154729 3.473711 3.920122 4.028533 4.641919 4.863519 0.000000 5.550400 5.321621 4.884858 2.214143 5.851469 2.745290 2.186678 3.457494 3.453889 3.945117 1.090173 2.176859 2.764242 4.704159 4.276234 4.371092 0.000000 7.672119 4.626990 2.467623 4.730113 4.020473 4.654869 3.432077 2.165764 3.918888 3.448778 2.164790 1.093795 5.139094 2.743090 6.672233 5.013661 2.515978 0.000000 2.379490 4.798622 7.110240 3.224742 6.804438 1.027837 2.091573 4.773147 2.538165 3.946252 3.394197 4.525225 2.040739 6.198094 2.552994 2.323738 3.758713 5.503690 0.000000 2.441442 7.895971 9.277140 2.697226 9.554296 3.199771 4.502525 7.257213 5.541865 6.845739 5.091626 6.470881 2.163939 8.700596 1.099714 5.561045 4.694133 7.120497 3.305970 0.000000 2.441428 7.900042 9.275769 2.693756 9.556173 3.201512 4.503553 7.257768 5.545395 6.848489 5.089386 6.469107 2.163437 8.701078 1.099693 5.566884 4.689078 7.117065 3.309102 1.803571 0.000000 8.013581 1.021007 3.680954 7.356360 1.692249 5.630899 4.401921 2.480010 3.235887 1.954218 4.674445 3.890608 6.905183 2.318315 8.102824 3.579264 5.751037 4.593363 5.728453 8.744122 8.747337 0.000000 10.372208 4.727145 0.994664 8.064442 2.366463 7.418319 6.006992 3.252068 5.688611 4.438029 5.214765 3.816203 8.248360 1.953982 9.744755 6.587519 5.878076 3.438278 8.013437 10.254962 10.253883 3.981236 0.000000 1.3166904 0.2139794 0.1842867 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= 166 166 166 166 166 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 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= 5304 LenP2D= 17715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.99D-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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1162.25480470984 -1162.12748130496 0.127323404884 -1162.43393405264 -0.306452747684 -1162.49675071931 -0.062816666670 -1162.55400925883 -0.057258539520 -1162.55770043714 -0.003691178307 -1162.55840200236 -0.000701565218 -1162.55848278085 -0.000080778490 -1162.55849688538 -0.000014104532 -1162.55849866730 -0.000001781918 -1162.55858162751 -0.000082960207 -1162.55858173471 -0.000000107202 -1162.55858172260 0.000000012112 -1162.55858182681 -0.000000104218 -1162.55858183933 -0.000000012518 -1162.55858184016 -0.000000000830 -1162.55858184018 -0.000000000018 -1162.55858184017 0.000000000011 -1162.55858184020 -0.000000000030 -1162.55858184 19 1.158849361332e+03 -4.802031374576e+03 1.448494548747e+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= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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. 3.36657140e-01 1.03513832e-01 -4.59499480e-01 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 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.009415344 0.033316290 0.032060702 -0.036532723 0.023404345 0.004929458 -0.003665971 -0.027830520 -0.002705050 -0.002861849 -0.074517335 -0.008461079 -0.043920056 0.057203836 0.008967967 0.002490406 -0.003964465 -0.000869940 0.014614857 0.006681273 -0.001065074 0.003604317 -0.004342907 -0.000688056 -0.001675424 -0.005355046 -0.000423716 0.006509439 -0.002456309 -0.000702972 0.012906764 -0.015310015 -0.002248370 -0.010119504 -0.007035142 0.000055829 -0.006593613 0.070629409 0.004424271 0.030341852 -0.033564153 -0.005570163 0.011418951 -0.027912207 -0.031989865 0.001285937 0.003980086 0.000261395 -0.002964584 0.004669993 0.000548827 0.000886545 0.001762218 0.000099008 0.002170940 -0.004926691 0.000814873 -0.002735512 -0.000328665 0.003900960 -0.009713281 0.004859680 0.000206063 0.019115816 -0.003452681 -0.001624914 0.006021348 0.004489006 0.000079846 0.074517335 0.019603863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.57962577657 -1162.57966969287 -0.000043916297 -1162.57966571701 0.000003975863 -1162.57967033201 -0.000004615002 -1162.57977093737 -0.000100605362 -1162.57977101110 -0.000000073726 -1162.57977101091 0.000000000187 -1162.57977111370 -0.000000102789 -1162.57977114212 -0.000000028421 -1162.57977114243 -0.000000000309 -1162.57977114251 -0.000000000078 -1162.57977114252 -0.000000000012 -1162.57977114 12 1.158135273724e+03 -4.774432248505e+03 1.434960274699e+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= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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. (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 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 -100.721715 -18.829150 -18.793005 -18.786593 -18.772595 -14.072393 -10.057294 -10.042210 -9.995995 -9.987886 -9.986255 -9.940653 -9.932622 -9.926403 -9.918217 -9.200314 -7.025879 -7.013038 -7.011848 -1.036830 -0.986155 -0.983989 -0.948449 -0.896303 -0.805131 -0.791579 -0.727104 -0.696938 -0.675975 -0.633255 -0.588945 -0.584091 -0.546903 -0.523623 -0.496057 -0.472501 -0.455855 -0.448587 -0.444483 -0.424932 -0.420772 -0.405814 -0.402676 -0.391769 -0.381410 -0.372990 -0.363724 -0.357301 -0.350701 -0.322016 -0.315558 -0.298149 -0.292651 -0.288861 -0.280007 -0.255342 -0.237375 -0.229752 -0.216834 -0.106590 -0.059917 -0.057013 -0.047584 0.002079 0.025256 0.052302 0.064921 0.089702 0.100438 0.104268 0.120224 0.132769 0.144257 0.158072 0.159937 0.160551 0.173341 0.182354 0.207531 0.217228 0.233317 0.234762 0.242025 0.255343 0.260034 0.267023 0.270833 0.282414 0.299131 0.304155 0.328641 0.330007 0.333390 0.341020 0.360548 0.367694 0.368817 0.379101 0.395248 0.400030 0.409195 0.411494 0.416653 0.427348 0.450597 0.470233 0.481084 0.496732 0.508387 0.532037 0.554573 0.566852 0.584209 0.597409 0.608387 0.624435 0.635490 0.637763 0.669392 0.678058 0.678203 0.716045 0.728269 0.745364 0.766347 0.768954 0.773440 0.794020 0.810373 0.821027 0.850741 0.896920 0.907826 0.931418 0.940964 0.948496 0.974269 0.980976 0.999259 1.026724 1.037293 1.051754 1.065955 1.102043 1.146394 1.170408 1.218174 1.292638 1.321803 1.375091 1.435911 1.563626 1.658954 1.702316 1.743686 5.868028 5.888218 5.905392 8.675198 22.234703 22.371084 22.468673 22.537948 22.548660 22.563050 22.644650 22.701684 22.757519 31.468875 41.443680 41.513785 41.522531 41.530888 217.554476 137.017081 29.116012 29.115960 29.117468 29.117312 22.044229 15.956846 15.957939 15.956122 15.956156 15.957235 15.952882 15.954366 15.953086 15.954008 21.398455 20.480215 20.496561 20.498444 2.486963 2.457724 2.544774 2.857990 2.122407 2.022011 2.115553 1.828173 1.739084 2.077358 1.801593 1.551038 1.793152 1.822466 1.548403 1.568806 1.734867 1.068913 1.896708 2.034217 1.770367 1.434975 1.463910 1.782234 1.313556 1.924822 2.103950 1.564908 1.832008 2.089427 1.721626 2.033676 2.343799 2.404831 1.737603 2.131565 2.539650 2.445891 1.669087 1.687176 1.958028 2.606655 2.076358 1.699386 2.023512 1.591568 1.507812 1.656121 1.660043 2.000649 1.667759 1.507917 2.139058 1.777355 1.899136 2.034051 1.493482 1.683662 2.026869 1.909675 1.767012 1.214574 1.648151 1.213146 1.454356 1.582356 1.237062 1.634634 1.686189 1.411341 1.343773 2.188801 1.352558 1.853732 2.469885 2.259307 2.286229 1.508259 2.164817 2.265463 1.835791 2.319503 1.487691 1.970648 1.503547 2.644996 2.332704 3.283312 1.565455 2.525154 2.540355 2.125834 2.775533 2.652197 2.946092 2.676915 2.323787 2.669360 2.690726 2.607046 2.624375 3.175749 2.643181 2.886930 2.562336 2.662503 2.596354 2.718260 2.522058 2.902724 2.874621 2.646409 2.868972 2.839054 2.935448 2.850610 2.752752 2.889454 2.970306 2.903599 2.888342 3.118670 2.590333 2.962711 2.801294 2.951893 3.005441 2.815449 2.775744 2.823586 3.516677 3.364347 4.880245 5.028309 5.190466 5.098302 16.518580 16.564713 16.524082 34.783536 57.411050 57.408749 57.404130 57.402234 57.388502 57.402023 57.395253 57.398860 57.383017 80.072353 105.853301 105.845864 105.841293 105.845657 561.770489 1.158135273724D+03 PT1641.600S 2018-01-24T14:25:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O O O N C C C C C C C C C H H H H H H H H 0.011195 -0.417756 -0.431747 -0.198167 -0.300943 -0.464681 0.566593 0.081257 -0.609891 0.203182 -0.357841 -0.317889 0.291118 0.163111 -0.762761 0.262104 0.309940 0.273428 0.323084 0.285197 0.301878 0.399687 0.389904 0.00000 -14.07239 -10.05729 -10.04221 -9.99600 -9.98789 -9.98625 -9.94065 -9.93262 -9.92640 -9.91822 -9.20031 -7.02588 -7.01304 -7.01185 -1.03683 -0.98615 -0.98399 -0.94845 -0.89630 -0.80513 -0.79158 -0.72710 -0.69694 -0.67597 -0.63325 -0.58894 -0.58409 -0.54690 -0.52362 -0.49606 -0.47250 -0.45585 -0.44859 -0.44448 -0.42493 -0.42077 -0.40581 -0.40268 -0.39177 -0.38141 -0.37299 -0.36372 -0.35730 -0.35070 -0.32202 -0.31556 -0.29815 -0.29265 -0.28886 -0.28001 -0.25534 -0.23737 -0.22975 -0.21683 -0.10659 -0.05992 -0.05701 -0.04758 0.00208 0.02526 0.05230 0.06492 0.08970 0.10044 0.10427 0.12022 0.13277 0.14426 0.15807 0.15994 0.16055 0.17334 0.18235 0.20753 0.21723 0.23332 0.23476 0.24203 0.25534 0.26003 0.26702 0.27083 0.28241 0.29913 0.30415 0.32864 0.33001 0.33339 0.34102 0.36055 0.36769 0.36882 0.37910 0.39525 0.40003 0.40919 0.41149 0.41665 0.42735 0.45060 0.47023 0.48108 0.49673 0.50839 0.53204 0.55457 0.56685 0.58421 0.59741 0.60839 0.62444 0.63549 0.63776 0.66939 0.67806 0.67820 0.71604 0.72827 0.74536 0.76635 0.76895 0.77344 0.79402 0.81037 0.82103 0.85074 0.89692 0.90783 0.93142 0.94096 0.94850 0.97427 0.98098 0.99926 1.02672 1.03729 1.05175 1.06595 1.10204 1.14639 1.17041 1.21817 1.29264 1.32180 1.37509 1.43591 1.56363 1.65895 1.70232 1.74369 5.86803 5.88822 5.90539 8.67520 22.23470 22.37108 22.46867 22.53795 22.54866 22.56305 22.64465 22.70168 22.75752 31.46888 41.44368 41.51378 41.52253 41.53089 217.55448 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|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 -100.72172 -18.82915 -18.79300 -18.78659 -18.77259 -14.07239 -10.05729 -10.04221 -9.99600 -9.98789 -9.98625 -9.94065 -9.93262 -9.92640 -9.91822 -9.20031 -7.02588 -7.01304 -7.01185 -1.03683 -0.98615 -0.98399 -0.94845 -0.89630 -0.80513 -0.79158 -0.72710 -0.69694 -0.67597 -0.63325 -0.58894 -0.58409 -0.54690 -0.52362 -0.49606 -0.47250 -0.45585 -0.44859 -0.44448 -0.42493 -0.42077 -0.40581 -0.40268 -0.39177 -0.38141 -0.37299 -0.36372 -0.35730 -0.35070 -0.32202 -0.31556 -0.29815 -0.29265 -0.28886 -0.28001 -0.25534 -0.23737 -0.22975 -0.21683 -0.10659 -0.05992 -0.05701 -0.04758 0.00208 0.02526 0.05230 0.06492 0.08970 0.10044 0.10427 0.12022 0.13277 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74384 1.22402 0.97429 1.01166 1.08564 0.92601 1.80189 1.78265 1.80263 0.22768 0.22924 0.22779 0.90804 0.66349 0.91684 0.98061 0.58859 0.97159 1.13229 0.85944 0.94736 0.89852 1.06085 1.14478 1.25466 0.23376 0.37784 0.49702 1.13234 0.85940 0.95276 0.88964 1.07403 1.10942 1.26903 0.28819 0.34087 0.50594 1.13254 0.85915 0.97652 0.86619 1.30380 1.02952 1.03622 0.43788 0.21851 0.37697 1.13249 0.85924 0.96446 0.88133 1.18465 1.13181 1.06872 0.36716 0.33226 0.41070 1.15914 0.83111 0.82605 0.73871 0.97049 1.01707 1.13646 0.11846 0.18699 0.45614 1.17444 0.81407 0.77104 0.30370 0.81292 0.95140 0.79262 -0.11418 -0.24559 0.17914 1.17421 0.81402 0.74366 0.44077 0.88129 0.90728 0.86740 -0.04394 -0.14799 0.25575 1.17425 0.81410 0.74110 0.57499 0.90194 0.92697 0.82940 0.19529 0.17396 0.25876 1.17447 0.81388 0.77551 0.33414 0.90384 0.84287 0.77517 0.00441 0.00588 0.17419 1.17431 0.81409 0.74695 0.56089 0.93704 0.90990 0.79292 0.07908 0.11242 0.23716 1.17440 0.81396 0.75431 0.58752 0.92639 0.94119 0.73493 0.02026 0.14562 0.21542 1.17453 0.81420 0.79367 0.22307 0.88520 0.85479 0.74753 0.06186 0.03915 0.15203 1.17462 0.81386 0.80393 0.21937 0.92634 0.78263 0.73751 0.13422 0.06803 0.17011 1.17447 0.81399 0.73504 0.83954 0.92655 0.68794 0.98308 0.17800 0.06963 0.26175 0.50893 0.23125 0.50504 0.18532 0.51096 0.21706 0.48312 0.18623 0.50353 0.19514 0.50352 0.19513 0.44508 0.16416 0.46982 0.13779 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 O O O N C C C C C C C C C H H H H H H H H -0.066498 -0.406523 -0.421614 -0.237322 -0.332812 -0.440612 0.560448 0.107565 -0.590779 0.195626 -0.364768 -0.313998 0.253957 0.169378 -0.669980 0.259824 0.309641 0.271979 0.330653 0.301334 0.301353 0.390754 0.392393 0.00000 2.59040023e-01 -2.93939653e-01 -7.47168600e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6584 -0.7471 -0.1899 1.0138 -83.0469 -99.1872 -94.9263 11.9186 1.4143 -1.7199 9.3399 -6.8004 -2.5395 11.9186 1.4143 -1.7199 -102.5109 -83.1864 22.6380 -58.0921 -81.5564 -3.1466 -26.3352 -25.1456 9.3235 -3.8959 -5014.1296 -1110.5777 -147.7425 -219.2049 128.3022 -339.1403 -62.5977 115.4059 -67.4745 -1165.4853 -920.8588 -217.7508 -45.9573 60.8893 -129.0315 0 -1162.5797711 9.285E-9 4.16E-5 6.9439925,-5.0559464,-1.8880461,8.8612192,1.0515267,-1.2786996 C01 [X(C9H8Cl1N1O4)] 0.25904 -0.2939397 -0.0747169 @ 0.000006577 -0.000084623 -0.000026359 0.000021989 0.000039578 0.000028222 -0.000015219 -0.000038130 -0.000035832 0.000017403 -0.000022661 -0.000048203 -0.000037748 0.000063688 0.000020352 0.000002996 -0.000009719 -0.000031060 0.000047272 -0.000037645 -0.000005668 -0.000106818 0.000042887 -0.000004382 -0.000023214 0.000049629 0.000017509 0.000058778 -0.000024873 -0.000005067 -0.000013540 -0.000006561 -0.000009772 0.000039042 -0.000035723 -0.000020211 -0.000040773 0.000059923 0.000119885 0.000103246 -0.000078719 0.000057038 -0.000001443 0.000127570 0.000033717 0.000005285 -0.000004748 0.000000355 0.000008419 -0.000002158 0.000008567 0.000011332 -0.000000411 -0.000000008 0.000003253 -0.000012560 -0.000018310 0.000004470 -0.000015750 -0.000009894 -0.000011743 -0.000019894 -0.000021337 -0.000078072 0.000008467 -0.000046686 -0.000001494 0.000002436 -0.000002855 221.5535999999999 AuxInfo=1/0/N:11,12,9,15,7,8,10,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23ClOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s4s6;s3s5s8;s1s13;s9;s11;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000244421 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5535999999999 0 1 AuxInfo=1/0/N:11,12,9,15,7,8,10,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23ClOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s4s6;s3s5s8;s1s13;s9;s11;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3792.inp" -scrdir="/scratch/" chk=000244421-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 000244421 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 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000049 0.018212 0.003582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.166828e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.7569399045 174 404 174 59 59 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 0 221.5535999999999 AuxInfo=1/0/N:11,12,9,15,7,8,10,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23ClOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s4s6;s3s5s8;s1s13;s9;s11;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.041071 0.000000 9.452125 4.255448 0.000000 4.076135 6.701134 7.069779 0.000000 9.169925 2.598277 2.316068 7.787270 0.000000 3.025071 4.801580 6.473647 2.364119 6.479296 0.000000 4.383595 3.688811 5.072584 3.018474 5.100784 1.420085 0.000000 7.143779 2.468747 2.408432 5.369736 2.421031 4.253177 2.834260 0.000000 4.894666 2.389638 4.872404 4.405473 4.275486 2.413103 1.413600 2.464027 0.000000 6.305099 1.377378 3.722398 5.411971 2.865982 3.717476 2.448610 1.439834 1.410630 0.000000 5.508361 4.231888 4.227157 2.930809 4.884234 2.497950 1.429611 2.464226 2.471818 2.855105 0.000000 6.775447 3.742791 2.828035 4.281994 3.711117 3.753008 2.433888 1.422122 2.825231 2.465042 1.399123 0.000000 2.910915 6.125897 7.267320 1.266861 7.600089 1.381209 2.523288 5.254838 3.741205 4.959734 3.050011 4.443706 0.000000 8.575622 2.871002 1.388316 6.743092 1.279744 5.711082 4.293014 1.459332 3.782381 2.488400 3.812407 2.530148 6.701290 0.000000 1.897556 7.237539 8.770573 2.384292 8.958198 2.488608 3.862926 6.677943 4.868831 6.204050 4.570744 5.956381 1.533245 8.135537 0.000000 4.464937 2.584353 5.832772 4.929695 4.914584 2.650069 2.196462 3.446251 1.095059 2.154729 3.473711 3.920121 4.028533 4.641919 4.863520 0.000000 5.550400 5.321621 4.884858 2.214142 5.851469 2.745290 2.186678 3.457494 3.453889 3.945117 1.090173 2.176859 2.764242 4.704159 4.276235 4.371092 0.000000 7.672120 4.626989 2.467622 4.730113 4.020472 4.654869 3.432077 2.165764 3.918888 3.448777 2.164790 1.093795 5.139094 2.743090 6.672233 5.013660 2.515979 0.000000 2.379491 4.798622 7.110240 3.224742 6.804437 1.027836 2.091572 4.773146 2.538165 3.946252 3.394197 4.525224 2.040739 6.198094 2.552994 2.323738 3.758712 5.503690 0.000000 2.441443 7.895971 9.277140 2.697227 9.554296 3.199771 4.502526 7.257214 5.541865 6.845739 5.091626 6.470881 2.163939 8.700597 1.099714 5.561045 4.694134 7.120498 3.305971 0.000000 2.441429 7.900043 9.275769 2.693757 9.556173 3.201512 4.503553 7.257768 5.545395 6.848490 5.089386 6.469107 2.163437 8.701078 1.099693 5.566884 4.689078 7.117065 3.309102 1.803571 0.000000 8.013581 1.021006 3.680954 7.356360 1.692250 5.630899 4.401920 2.480009 3.235886 1.954218 4.674445 3.890608 6.905182 2.318314 8.102824 3.579264 5.751037 4.593363 5.728452 8.744122 8.747337 0.000000 10.372208 4.727145 0.994664 8.064441 2.366463 7.418319 6.006991 3.252068 5.688611 4.438028 5.214765 3.816203 8.248360 1.953982 9.744755 6.587519 5.878075 3.438277 8.013437 10.254963 10.253883 3.981236 0.000000 C9H8ClNO4 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 0 221.5535999999999 AuxInfo=1/0/N:11,12,9,15,7,8,10,13,14,1,6,2,4,3,5/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,15.1/rA:23ClOOO1O1NC3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s6;;s7;s2s8s9;s7;s8s11;s4s6;s3s5s8;s1s13;s9;s11;s12;s6;s15;s15;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3166905 0.2139794 0.1842867 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= 5304 LenP2D= 17715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.99D-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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1162.27095527038 -1161.87410109082 0.396854179568 -1162.39038563639 -0.516284545580 -1162.50622651353 -0.115840877135 -1162.55971321218 -0.053486698655 -1162.57625049845 -0.016537286266 -1162.57932701225 -0.003076513797 -1162.57966007243 -0.000333060187 -1162.57971469683 -0.000054624395 -1162.57972611463 -0.000011417803 -1162.57972869137 -0.000002576739 -1162.57976024393 -0.000031552553 -1162.57976034936 -0.000000105434 -1162.57976025869 0.000000090666 -1162.57976053896 -0.000000280266 -1162.57976055915 -0.000000020188 -1162.57976055951 -0.000000000366 -1162.57976055959 -0.000000000078 -1162.57976055961 -0.000000000017 -1162.57976055958 0.000000000023 -1162.57976056 20 1.158135252502e+03 -4.774432290537e+03 1.434960337571e+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= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594582. 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= 9.42D-15 1.39D-09 XBig12= 5.81D+02 1.64D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.42D-15 1.39D-09 XBig12= 1.41D+02 2.03D+00. 69 vectors produced by pass 2 Test12= 9.42D-15 1.39D-09 XBig12= 9.24D-01 1.11D-01. 69 vectors produced by pass 3 Test12= 9.42D-15 1.39D-09 XBig12= 1.56D-03 5.55D-03. 62 vectors produced by pass 4 Test12= 9.42D-15 1.39D-09 XBig12= 6.05D-07 9.87D-05. 16 vectors produced by pass 5 Test12= 9.42D-15 1.39D-09 XBig12= 4.17D-11 7.09D-07. 2 vectors produced by pass 6 Test12= 9.42D-15 1.39D-09 XBig12= 4.14D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.386 5.989 142.077 0.050 -0.026 53.754 397.959 31.551 352.411 0.095 -0.104 78.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1007.600S 2018-01-24T14:29:21.000+01:00 -100.72172 -18.82915 -18.79300 -18.78660 -18.77258 -14.07239 -10.05730 -10.04220 -9.99600 -9.98788 -9.98626 -9.94065 -9.93262 -9.92640 -9.91822 -9.20032 -7.02588 -7.01304 -7.01185 -1.03683 -0.98615 -0.98399 -0.94845 -0.89630 -0.80513 -0.79158 -0.72710 -0.69694 -0.67597 -0.63325 -0.58894 -0.58409 -0.54690 -0.52362 -0.49606 -0.47250 -0.45585 -0.44859 -0.44448 -0.42493 -0.42077 -0.40581 -0.40267 -0.39177 -0.38141 -0.37299 -0.36372 -0.35730 -0.35070 -0.32201 -0.31556 -0.29815 -0.29265 -0.28886 -0.28001 -0.25535 -0.23737 -0.22975 -0.21683 -0.10659 -0.05992 -0.05701 -0.04758 0.00208 0.02525 0.05231 0.06491 0.08969 0.10044 0.10427 0.12022 0.13278 0.14427 0.15808 0.15993 0.16055 0.17338 0.18236 0.20754 0.21722 0.23332 0.23476 0.24201 0.25534 0.26004 0.26706 0.27083 0.28244 0.29915 0.30419 0.32867 0.33003 0.33337 0.34103 0.36052 0.36770 0.36879 0.37910 0.39525 0.39996 0.40920 0.41150 0.41664 0.42735 0.45060 0.47024 0.48110 0.49676 0.50839 0.53205 0.55456 0.56682 0.58422 0.59739 0.60837 0.62445 0.63549 0.63776 0.66940 0.67805 0.67822 0.71606 0.72829 0.74538 0.76635 0.76894 0.77343 0.79402 0.81037 0.82102 0.85075 0.89694 0.90780 0.93143 0.94095 0.94851 0.97428 0.98098 0.99925 1.02673 1.03730 1.05174 1.06592 1.10210 1.14641 1.17045 1.21818 1.29263 1.32179 1.37510 1.43592 1.56361 1.65898 1.70232 1.74367 5.86803 5.88821 5.90539 8.67519 22.23470 22.37109 22.46867 22.53795 22.54867 22.56305 22.64465 22.70169 22.75752 31.46888 41.44368 41.51380 41.52253 41.53089 217.55447 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 O O O N C C C C C C C C C H H H H H H H H -0.066500 -0.406529 -0.421610 -0.237438 -0.332777 -0.440735 0.560562 0.107602 -0.590810 0.195645 -0.364850 -0.314024 0.254217 0.169286 -0.669992 0.259859 0.309609 0.271995 0.330661 0.301324 0.301350 0.390759 0.392396 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 O O O N C C C C C C C C C -0.066500 -0.015771 -0.029214 -0.237438 -0.332777 -0.110074 0.560562 0.107602 -0.330950 0.195645 -0.055241 -0.042029 0.254217 0.169286 -0.067318 0.00000 2.12012192e-01 3.37892724e-01 -1.92507914e-03 2.28385913e+02 5.98917814e+00 1.42076786e+02 5.03772286e-02 -2.61439753e-02 5.37544989e+01 -5.9360 -3.8863 -3.1118 -0.0017 0.0003 0.0016 31.3134 56.0121 74.8401 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 31.2781 56.0019 74.8357 85.7621 110.9744 139.3374 156.9374 236.8569 237.8328 287.7913 298.6142 340.7512 390.3082 418.4637 450.2297 489.0616 531.2442 556.5341 569.5181 573.7051 628.5517 643.0419 685.0352 685.4539 724.9809 746.5939 759.1795 789.2731 847.8281 855.6743 881.0833 905.6513 907.4918 984.9379 995.3410 1027.0853 1123.8794 1153.1953 1174.1362 1185.6343 1221.5827 1239.9616 1260.3104 1309.6053 1320.3455 1378.0623 1403.9356 1418.9781 1450.0017 1495.9014 1517.4099 1583.2717 1591.2586 1611.0907 1658.3968 3022.8137 3070.3760 3152.3289 3153.0623 3169.0982 3205.3199 3449.6355 3532.0656 8.7517 5.3335 3.6807 11.8730 7.0178 6.2187 11.3344 7.9168 5.5629 7.7334 4.8790 8.7071 10.7029 9.0986 2.8056 7.0679 5.3294 3.2444 6.5197 1.2446 3.9098 5.3570 6.3636 3.3015 5.1998 1.5604 2.0960 6.5978 1.1382 1.4301 1.7014 1.7375 5.8021 3.5884 1.3193 4.9217 1.7015 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