Gaussian 09 GINC-KIMIK2019 CBGUSER 000185490 EM64L-G09RevD.01 10-Oct-2017 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 185.56609999999995 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,4,13,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:23ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s4;s2s3s5;s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14179.inp" -scrdir="/scratch/" chk=000185490.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 000185490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 8 6 8 19 5 6 7 14 8 15 16 17 18 9 10 11 20 12 21 13 22 13 23 1.7253 1.2129 1.4814 1.397 1.0078 1.5465 1.5611 1.5095 1.1163 1.5194 1.1071 1.1057 1.1102 1.1097 1.403 1.4053 1.3979 1.0898 1.3957 1.0915 1.3959 1.09 1.3976 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 5 5 5 6 6 7 4 4 4 8 8 15 3 3 3 4 4 17 4 4 9 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 19 19 6 7 14 7 14 14 8 15 16 15 16 16 4 17 18 17 18 18 9 10 10 3 5 5 11 20 20 12 21 21 13 22 22 13 23 23 11 12 12 113.7984 121.4582 124.7405 105.845 112.121 108.8937 111.5509 108.6057 109.6865 106.6916 112.7423 111.876 110.194 110.0175 105.3594 104.9573 110.7625 110.6575 112.1361 110.9938 107.3821 119.7703 120.576 119.6537 123.2551 128.2052 108.5396 120.4537 120.3117 119.2345 120.4979 119.836 119.666 118.743 120.6313 120.6257 118.7123 120.7059 120.5817 119.0493 119.0112 121.9395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 8 19 19 19 6 6 19 19 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 6 6 14 14 4 4 15 15 16 16 4 4 10 10 4 4 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 23 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 17 18 4 17 18 2 5 2 5 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 9 10 9 10 9 10 2 3 2 3 2 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 1 12 1 12 1 11 1 11 -2.6836 -123.908 117.1203 177.898 56.6736 -62.2981 -179.8766 0.2076 -0.4804 179.6038 -3.9082 -125.0032 116.4556 117.9314 -3.1635 -121.7047 -120.5032 118.4018 -0.1394 3.9523 124.2704 -115.6272 -118.2526 2.0654 122.1679 120.7418 -118.9402 1.1622 121.2205 -58.7564 -120.2626 59.7606 0.1108 -179.866 -177.5052 2.4052 -54.8001 125.1103 60.9449 -119.1447 179.9346 -0.1825 -0.0884 179.7946 -179.949 0.1531 0.0742 -179.8238 0.0235 179.965 -179.8606 0.0809 0.0044 -179.9073 179.9025 -0.0092 -179.9481 0.0575 0.1104 -179.884 179.9342 -0.0713 -0.154 179.8404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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= 5253 NPrTT= 26408 LenC2= 4808 LenP2D= 16602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.66D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00175 0.00738 0.01005 0.01463 0.01870 0.02029 0.02080 0.02088 0.02114 0.02127 0.02132 0.02133 0.02139 0.03221 0.04155 0.04713 0.04924 0.05085 0.05522 0.05808 0.08177 0.08524 0.08604 0.09900 0.13015 0.14788 0.15779 0.15983 0.16002 0.16039 0.17537 0.19599 0.21961 0.23199 0.23502 0.24628 0.24806 0.25004 0.25472 0.26428 0.28190 0.30938 0.31983 0.32168 0.32612 0.32651 0.32898 0.32981 0.34687 0.34800 0.34815 0.34847 0.37219 0.40876 0.41686 0.41807 0.45222 0.45436 0.46206 0.46483 0.49037 0.85459 RFO step: Lambda=-2.03561879D-07. 1 2 3 0.00229842 0.00000231 0.00000000 0.00000151 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.44861 2.38238 2.77882 2.62574 1.92851 2.94885 2.97834 2.88580 2.08529 2.91043 2.08155 2.08958 2.08658 2.09539 2.67863 2.68550 2.67192 2.07247 2.66771 2.07064 2.65812 2.06692 2.66198 2.06714 2.00855 2.15463 2.11457 1.80510 1.97960 1.92963 1.96142 1.89967 1.88692 1.84838 1.97785 1.95198 1.92283 1.88580 1.87546 1.80687 1.94764 1.94147 1.94612 1.93213 1.88969 2.09779 2.12045 2.06492 2.19658 2.22328 1.86328 2.11927 2.08860 2.07531 2.11421 2.09552 2.07345 2.06980 2.11025 2.10313 2.07430 2.10769 2.10120 2.07946 2.07984 2.12388 -0.28305 -2.37823 1.79250 2.96944 0.87425 -1.23820 -3.08544 0.04668 -0.05195 3.08017 -0.37009 -2.47989 1.68012 1.75933 -0.35047 -2.47364 -2.40113 1.77226 -0.35091 0.38648 2.48270 -1.69550 -1.75506 0.34116 2.44614 2.43859 -1.74837 0.35661 2.24244 -0.90760 -2.00093 1.13222 0.09600 -3.05403 -2.93592 0.21533 -0.79085 2.36040 1.25322 -1.87871 3.13128 -0.01332 -0.00213 3.13645 -3.13013 0.01230 0.00317 -3.13758 -0.00069 3.13860 -3.13930 0.00000 -0.00136 -3.13989 3.13941 0.00087 -3.14112 0.00262 0.00276 -3.13669 -3.14106 -0.00161 -0.00252 3.13694 0.00013 -0.00018 0.00009 0.00011 0.00002 0.00002 -0.00007 0.00005 -0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00000 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00003 0.00005 -0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00055 -0.00025 0.00030 0.00039 0.00005 -0.00027 -0.00008 0.00027 -0.00006 -0.00026 0.00004 0.00011 -0.00006 0.00004 -0.00001 0.00013 0.00004 0.00002 0.00000 -0.00005 0.00001 0.00004 0.00006 0.00004 -0.00003 -0.00015 0.00014 -0.00007 0.00060 0.00006 -0.00032 -0.00018 -0.00012 0.00035 0.00022 -0.00003 0.00010 -0.00014 -0.00050 -0.00007 0.00000 0.00005 -0.00013 -0.00012 0.00025 -0.00017 0.00012 0.00004 0.00004 0.00024 -0.00028 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00006 -0.00003 -0.00002 -0.00002 0.00004 -0.00016 0.00004 -0.00031 0.00013 0.00032 -0.00003 0.00027 0.00009 -0.00002 -0.00021 -0.00019 -0.00068 -0.00017 -0.00029 -0.00078 -0.00027 0.00002 -0.00047 0.00005 0.00014 0.00003 0.00018 -0.00037 -0.00047 -0.00033 0.00010 -0.00001 0.00014 0.00356 0.00296 0.00366 0.00306 0.00316 0.00256 -0.00013 0.00006 0.00041 0.00060 -0.00022 -0.00002 -0.00051 -0.00070 0.00007 -0.00012 0.00060 0.00051 0.00001 -0.00008 -0.00013 -0.00015 0.00006 0.00005 -0.00002 -0.00005 0.00006 0.00003 0.00013 0.00012 0.00015 0.00013 -0.00006 -0.00004 -0.00003 -0.00001 0.00014 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00010 0.00003 0.00002 0.00004 -0.00003 0.00002 -0.00003 0.00003 -0.00006 0.00003 -0.00001 0.00005 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00005 -0.00016 0.00016 -0.00012 0.00006 0.00012 0.00010 0.00000 -0.00002 -0.00012 0.00003 0.00001 0.00008 0.00002 -0.00010 -0.00006 -0.00001 0.00007 0.00002 -0.00006 0.00004 0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00002 0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00006 0.00011 0.00013 0.00010 0.00041 0.00043 0.00039 0.00009 0.00002 -0.00020 -0.00027 0.00022 0.00030 0.00031 -0.00005 0.00003 0.00004 0.00010 0.00019 0.00019 -0.00021 -0.00017 -0.00013 0.00009 0.00012 0.00016 -0.00002 0.00001 0.00005 0.00038 0.00057 0.00012 0.00032 0.00020 0.00040 -0.00022 -0.00014 -0.00023 -0.00015 -0.00027 -0.00019 0.00008 0.00011 -0.00011 -0.00008 -0.00010 -0.00013 0.00009 0.00006 0.00006 0.00005 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00006 0.00002 -0.00004 0.00003 0.00004 -0.00004 0.00002 -0.00005 0.00069 -0.00030 0.00028 0.00040 0.00005 -0.00027 -0.00006 0.00017 -0.00003 -0.00023 0.00008 0.00008 -0.00004 0.00001 0.00002 0.00007 0.00007 0.00002 0.00005 -0.00003 0.00002 0.00003 0.00004 0.00003 -0.00001 -0.00018 0.00013 -0.00012 0.00044 0.00022 -0.00044 -0.00012 0.00000 0.00046 0.00022 -0.00004 -0.00003 -0.00011 -0.00049 0.00001 0.00001 -0.00005 -0.00019 -0.00013 0.00032 -0.00015 0.00006 0.00008 0.00006 0.00026 -0.00032 -0.00004 0.00002 0.00002 -0.00005 -0.00003 0.00008 -0.00005 0.00006 -0.00001 -0.00005 0.00008 -0.00003 -0.00004 -0.00005 0.00010 -0.00004 0.00017 -0.00021 0.00053 0.00075 0.00036 0.00036 0.00010 -0.00022 -0.00048 0.00002 -0.00038 0.00014 -0.00035 -0.00075 -0.00023 0.00012 -0.00028 0.00024 -0.00006 -0.00014 0.00005 -0.00028 -0.00035 -0.00017 0.00008 0.00000 0.00019 0.00394 0.00354 0.00378 0.00338 0.00336 0.00296 -0.00035 -0.00008 0.00018 0.00045 -0.00049 -0.00022 -0.00043 -0.00059 -0.00004 -0.00020 0.00049 0.00038 0.00010 -0.00002 -0.00007 -0.00010 0.00009 0.00006 -0.00004 -0.00006 0.00008 0.00005 0.00008 0.00014 0.00010 0.00016 -0.00002 -0.00008 0.00000 -0.00006 3.44930 2.38208 2.77910 2.62613 1.92856 2.94858 2.97828 2.88597 2.08527 2.91020 2.08163 2.08966 2.08654 2.09540 2.67865 2.68557 2.67199 2.07248 2.66775 2.07061 2.65814 2.06695 2.66202 2.06718 2.00854 2.15445 2.11471 1.80499 1.98004 1.92985 1.96098 1.89955 1.88692 1.84884 1.97807 1.95193 1.92280 1.88569 1.87497 1.80688 1.94765 1.94142 1.94593 1.93200 1.89001 2.09764 2.12051 2.06500 2.19664 2.22354 1.86296 2.11922 2.08862 2.07534 2.11416 2.09549 2.07353 2.06975 2.11031 2.10312 2.07425 2.10777 2.10116 2.07942 2.07978 2.12398 -0.28309 -2.37806 1.79229 2.96997 0.87500 -1.23784 -3.08507 0.04678 -0.05217 3.07969 -0.37007 -2.48027 1.68026 1.75898 -0.35122 -2.47388 -2.40100 1.77198 -0.35067 0.38642 2.48257 -1.69545 -1.75534 0.34081 2.44598 2.43867 -1.74837 0.35680 2.24637 -0.90406 -1.99714 1.13560 0.09936 -3.05107 -2.93627 0.21525 -0.79067 2.36085 1.25273 -1.87893 3.13085 -0.01391 -0.00217 3.13625 -3.12964 0.01268 0.00327 -3.13760 -0.00077 3.13850 -3.13921 0.00006 -0.00140 -3.13995 3.13948 0.00093 -3.14104 0.00275 0.00287 -3.13653 -3.14108 -0.00169 -0.00252 3.13688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000029 0.008186 0.002299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.843498e-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 R24 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 8 6 8 19 5 6 7 14 8 15 16 17 18 9 10 11 20 12 21 13 22 13 23 1.8249 1.2607 1.4705 1.3895 1.0205 1.5605 1.5761 1.5271 1.1035 1.5401 1.1015 1.1058 1.1042 1.1088 1.4175 1.4211 1.4139 1.0967 1.4117 1.0957 1.4066 1.0938 1.4087 1.0939 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 5 5 5 6 6 7 4 4 4 8 8 15 3 3 3 4 4 17 4 4 9 2 2 3 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 8 19 19 19 6 6 19 19 6 6 6 7 7 7 14 14 14 5 5 5 7 7 7 14 14 14 5 5 6 6 14 14 4 4 15 15 16 16 4 4 10 10 4 4 9 9 7 7 20 20 7 7 21 21 9 9 22 22 10 10 23 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 17 18 4 17 18 2 5 2 5 8 15 16 8 15 16 8 15 16 3 17 18 3 17 18 3 17 18 9 10 9 10 9 10 2 3 2 3 2 3 11 20 11 20 12 21 12 21 13 22 13 22 13 23 13 23 1 12 1 12 1 11 1 -16.2174 -136.2627 102.7028 170.1361 50.0908 -70.9437 -176.7827 2.6746 -2.9766 176.4806 -21.2048 -142.0871 96.264 100.802 -20.0804 -141.7292 -137.5744 101.5432 -20.1057 22.1437 142.2485 -97.1448 -100.5577 19.5471 140.1538 139.7211 -100.1742 20.4325 128.4821 -52.0016 -114.6447 64.8716 5.5004 -174.9833 -168.2161 12.3375 -45.3125 135.2411 71.8042 -107.6422 179.4092 -0.7633 -0.1223 179.7052 -179.3432 0.7049 0.1819 -179.77 -0.0398 179.8287 -179.8685 -0.0001 -0.0778 -179.9025 179.8747 0.05 -179.9727 0.1498 0.1582 -179.7192 -179.9695 -0.0921 -0.1442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.56609999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,4,13,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:23ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s4;s2s3s5;s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.558794 0.000000 7.634157 2.298062 0.000000 6.015098 3.645264 2.413588 0.000000 6.755489 2.461511 2.368550 1.546516 0.000000 6.748916 3.562352 1.481376 1.561139 2.479367 0.000000 4.505672 4.635664 3.487298 1.509452 2.535400 2.539052 0.000000 7.676859 1.212870 1.397034 2.459677 1.519377 2.411716 3.534003 0.000000 3.989846 5.921494 4.761378 2.519896 3.622125 3.619321 1.402996 4.811873 0.000000 3.988380 4.658358 3.698720 2.532044 3.097664 3.103223 1.405271 3.734828 2.427776 0.000000 2.695194 6.986258 5.886514 3.809494 4.789405 4.783930 2.431214 5.935945 1.397947 2.806846 0.000000 2.696135 5.944927 5.058623 3.816181 4.402105 4.402586 2.431749 5.094779 2.807771 1.395666 2.442530 0.000000 1.725346 6.973696 5.985411 4.289756 5.081668 5.077480 2.780327 6.029204 2.404045 2.403217 1.395866 1.397628 0.000000 6.472112 4.346929 3.162886 1.116296 2.180797 2.189817 2.158663 3.207813 2.587507 3.445798 3.984199 4.590338 4.778607 0.000000 6.228352 2.806715 3.149527 2.222855 1.107074 3.289472 2.571592 2.166891 3.616795 2.792442 4.552351 3.923939 4.655040 2.939468 0.000000 7.481733 2.835099 3.107929 2.210994 1.105680 3.219978 3.301734 2.163597 4.112458 4.072653 5.342384 5.309967 5.823671 2.320160 1.759712 0.000000 6.200815 4.264926 2.143160 2.230683 3.280615 1.110229 2.561987 3.184230 3.600253 2.782690 4.529407 3.905993 4.631121 2.947039 3.856825 4.161888 0.000000 7.476817 4.225474 2.141463 2.215853 3.207684 1.109729 3.302929 3.139950 4.103714 4.082219 5.333433 5.315372 5.820684 2.315078 4.158328 3.671028 1.788922 0.000000 8.329242 2.642993 1.007766 3.378518 3.342290 2.183635 4.373074 2.138198 5.646519 4.437191 6.719817 5.733152 6.733479 4.080173 4.070117 4.028247 2.569105 2.596444 0.000000 4.846773 6.266132 5.083821 2.727644 3.869423 3.867322 2.167831 5.134848 1.089817 3.418764 2.151760 3.897573 3.390812 2.321837 4.056385 4.100512 4.045254 4.088066 5.984993 0.000000 4.851647 3.923285 3.125425 2.738962 2.939659 2.953086 2.166212 3.147642 3.416804 1.091519 3.898361 2.155756 3.394923 3.814984 2.647187 4.020549 2.651434 4.040584 3.745664 4.321535 0.000000 2.846619 7.977050 6.862720 4.685521 5.693445 5.686434 3.421987 6.913796 2.166796 3.896788 1.089973 3.427840 2.164862 4.662580 5.479112 6.123277 5.455467 6.110750 7.703953 2.485586 4.988305 0.000000 2.846771 6.309626 5.574242 4.696220 5.111160 5.113507 3.423468 5.602614 3.897973 2.165749 3.427512 1.090240 2.166208 5.563361 4.538564 6.074085 4.523886 6.084183 6.133410 4.987757 2.492641 4.323644 0.000000 2.0684846 0.2998691 0.2860263 -9.94771 -9.93096 -9.92589 -9.92267 -9.92207 -9.91957 -9.91923 -9.91205 -9.19060 -7.01585 -7.00252 -7.00194 -0.97004 -0.85899 -0.83548 -0.78652 -0.73357 -0.70085 -0.67454 -0.65044 -0.58028 -0.56947 -0.54507 -0.53148 -0.47867 -0.45262 -0.44292 -0.42876 -0.41828 -0.40561 -0.39676 -0.38895 -0.37944 -0.36548 -0.36051 -0.34810 -0.34186 -0.33249 -0.31954 -0.29853 -0.29469 -0.27489 -0.24771 -0.22313 -0.21419 -0.20266 -0.05592 -0.04844 -0.01139 0.01940 0.05304 0.07791 0.08036 0.08735 0.09395 0.10156 0.11068 0.13266 0.13641 0.14382 0.15385 0.15675 0.17138 0.18027 0.19284 0.19478 0.21722 0.22071 0.23445 0.26649 0.26814 0.27363 0.28889 0.29697 0.31182 0.32054 0.32482 0.34193 0.34295 0.35008 0.35464 0.35765 0.36838 0.37976 0.38252 0.38949 0.40196 0.41873 0.42432 0.42785 0.44135 0.44449 0.45910 0.46630 0.48024 0.51243 0.52158 0.54785 0.57993 0.58629 0.60253 0.63032 0.63615 0.65134 0.66950 0.68736 0.70368 0.71903 0.73353 0.74302 0.79511 0.79560 0.81809 0.84037 0.87883 0.89567 0.90823 0.95227 0.96605 0.97909 0.99139 1.02247 1.04403 1.06634 1.09461 1.11029 1.11520 1.14865 1.17615 1.22897 1.27163 1.35846 1.40436 1.45304 1.46798 1.67478 5.86844 5.90231 5.90308 8.84733 22.28396 22.41909 22.50232 22.55605 22.56910 22.60625 22.64079 22.68795 22.70517 22.78215 31.46471 41.55923 217.76256 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 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 -100.70937 -18.73092 -14.02157 -9.99856 -9.96522 -9.94771 -9.93096 -9.92589 -9.92267 -9.92207 -9.91957 -9.91923 -9.91205 -9.19060 -7.01585 -7.00252 -7.00194 -0.97004 -0.85899 -0.83548 -0.78652 -0.73357 -0.70085 -0.67454 -0.65044 -0.58028 -0.56947 -0.54507 -0.53148 -0.47867 -0.45262 -0.44292 -0.42876 -0.41828 -0.40561 -0.39676 -0.38895 -0.37944 -0.36548 -0.36051 -0.34810 -0.34186 -0.33249 -0.31954 -0.29853 -0.29469 -0.27489 -0.24771 -0.22313 -0.21419 -0.20266 -0.05592 -0.04844 -0.01139 0.01940 0.05304 0.07791 0.08036 0.08735 0.09395 0.10156 0.11068 0.13266 0.13641 0.14382 0.15385 0.15675 0.17138 0.18027 0.19284 0.19478 0.21722 0.22071 0.23445 0.26649 0.26814 0.27363 0.28889 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0.00001 0.00008 0.00029 0.00279 -0.00017 0.00063 -0.00084 0.00154 -0.00140 -0.00086 0.00169 -0.00020 0.00317 -0.00004 0.00001 -0.00080 -0.00040 0.00073 -0.00709 -0.00351 -0.00395 -0.00998 0.00085 -0.00452 0.01491 0.00548 -0.00119 0.01299 0.02014 0.00161 -0.00790 -0.04168 -0.07051 0.03290 0.13059 0.00127 0.01779 -0.00865 0.01314 0.01547 -0.01509 0.12169 -0.07719 -0.05049 0.02852 0.02790 -0.00012 -0.00139 -0.00038 0.00271 -0.00201 -0.00247 0.02138 -0.28949 -0.08087 0.07084 0.13071 0.02100 0.09364 -0.32069 -0.11246 0.53813 -0.28841 -0.43943 0.23983 0.05464 0.02885 -0.19922 0.66944 0.14321 -0.02858 -0.48656 0.23594 0.51799 -0.05666 -0.04478 0.89046 -0.55275 -0.58946 0.00301 1.30994 -1.30274 -0.92617 -0.13104 -1.14473 -1.25590 0.10837 -0.51733 -0.00064 -0.93337 -0.14532 1.02093 0.14051 -0.03091 0.55512 1.42300 1.41909 -0.11087 -0.03007 -0.26817 0.61531 0.22373 0.13602 1.73063 -0.48161 -0.91613 1.16517 -1.84074 -1.06278 -0.03790 -0.09271 1.32413 -0.37806 0.87393 0.95473 0.17366 0.65668 -0.08418 0.10729 -0.32773 -0.01869 -0.16923 0.62597 -1.77262 -0.17002 -2.16384 0.35403 0.30493 0.60507 0.29407 0.00075 0.84417 -1.82317 -2.31082 -0.53318 1.23729 -1.56729 2.18662 1.51168 0.08228 -0.00127 0.02539 0.10537 -0.23526 -0.06296 -0.00016 -0.06896 -0.11110 0.08970 -0.01805 0.03601 -0.03053 0.00972 0.08274 -0.00498 -0.00378 -0.04814 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S|23 H 1S|2S 0.74381 1.22405 0.97426 1.01008 1.08637 0.92468 1.78483 1.80229 1.80195 0.22815 0.22738 0.22726 0.70242 0.91754 0.91473 0.55746 0.94906 0.93327 1.13242 0.85928 0.97108 0.82311 1.09863 1.11407 1.20623 0.30227 0.29504 0.40909 1.15918 0.83118 0.82868 0.68088 1.04869 1.00330 1.05695 0.28434 0.18039 0.29483 1.17427 0.81404 0.72090 0.63526 0.87790 0.87791 0.88545 0.03248 0.10831 0.14723 1.17423 0.81417 0.72651 0.65397 0.89167 0.88919 0.91536 0.14562 0.13978 0.20594 1.17435 0.81424 0.73270 0.64878 0.84248 0.87374 0.90603 0.13084 0.13762 0.16245 1.17438 0.81394 0.75821 0.37162 0.90992 0.82911 0.86010 -0.15830 0.00359 -0.10054 1.17455 0.81413 0.79663 0.20600 0.84702 0.82474 0.82697 0.12691 0.07594 0.15008 1.17437 0.81400 0.75284 0.54574 0.92188 0.83455 0.87215 0.09244 0.23198 0.22550 1.17434 0.81401 0.75092 0.54347 0.93517 0.83340 0.86699 0.10875 0.18250 0.15282 1.17435 0.81405 0.75265 0.50658 0.94297 0.82964 0.85875 0.09976 0.13425 0.07937 1.17435 0.81405 0.75173 0.51880 0.91736 0.83913 0.87553 -0.03513 0.19102 0.17879 1.17438 0.81398 0.75447 0.61002 0.80654 0.88529 0.90705 -0.05706 0.16104 0.11008 0.51495 0.24365 0.50653 0.22828 0.50855 0.23516 0.51368 0.24506 0.51561 0.25518 0.49617 0.18809 0.51858 0.23928 0.51681 0.22725 0.51425 0.22960 0.51382 0.23022 -0.6125 -3.6608 -0.2689 3.7214 -101.7971 -86.0367 -75.9839 -12.3419 4.0995 2.5964 -13.8579 1.9025 11.9554 -12.3419 4.0995 2.5964 67.5428 -31.2843 -21.8224 9.4631 -67.1450 -7.4086 42.3969 -7.5506 -9.5302 -12.5769 -4297.2199 -475.2649 -386.2066 -245.0206 207.3539 -118.9381 -40.9405 122.9401 -36.8444 -818.2924 -666.9958 -128.7645 -12.5284 39.5098 -24.9372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,4,13,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:23ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s4;s2s3s5;s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.340046 0.000000 7.487940 2.360530 0.000000 6.178100 3.697201 2.393832 0.000000 6.961699 2.513795 2.353019 1.560463 0.000000 6.929884 3.620047 1.470487 1.576070 2.461915 0.000000 4.651133 4.502025 3.321913 1.527101 2.581011 2.578547 0.000000 7.580541 1.260701 1.389479 2.474718 1.540132 2.413554 3.411916 0.000000 4.107584 5.871859 4.631589 2.553149 3.730392 3.630443 1.417468 4.765575 0.000000 4.109073 4.324979 3.458133 2.572733 3.119793 3.213564 1.421108 3.485411 2.437095 0.000000 2.794499 6.859915 5.718944 3.863270 4.915061 4.825656 2.469468 5.848907 1.413919 2.828985 0.000000 2.796477 5.577975 4.805680 3.872690 4.462044 4.513790 2.467189 4.849941 2.823562 1.411689 2.458590 0.000000 1.824924 6.712993 5.765844 4.353192 5.187140 5.160732 2.826209 5.859230 2.425129 2.428199 1.406618 1.408660 0.000000 6.596604 4.535910 3.254981 1.103490 2.205031 2.196614 2.144180 3.337325 2.591351 3.453391 4.003782 4.610576 4.804817 0.000000 6.519628 2.797691 3.190277 2.238164 1.101507 3.376573 2.665138 2.180647 3.725755 2.939435 4.709809 4.107536 4.843380 2.862298 0.000000 7.881182 2.909274 2.989489 2.222966 1.105760 3.035122 3.453389 2.156382 4.397184 4.179343 5.666811 5.495153 6.104430 2.386590 1.779538 0.000000 6.425882 4.393396 2.139276 2.231378 3.363793 1.104170 2.623093 3.253479 3.514085 3.073767 4.509998 4.169006 4.757528 2.826253 4.119700 4.064815 0.000000 7.831760 4.188825 2.138489 2.224667 3.033451 1.108834 3.437866 3.046511 4.265357 4.267224 5.546204 5.544129 6.062222 2.353617 4.070743 3.241836 1.793437 0.000000 8.082509 2.660506 1.020523 3.378165 3.329462 2.204134 4.194605 2.106984 5.493106 4.146994 6.501425 5.398088 6.437796 4.208026 4.114306 3.900828 2.570561 2.673250 0.000000 4.962662 6.339819 5.021190 2.752951 3.994322 3.842632 2.179655 5.175805 1.096702 3.434716 2.168187 3.920223 3.415897 2.326956 4.131644 4.414985 3.842691 4.208716 5.915443 0.000000 4.960705 3.477199 2.882456 2.790355 2.920268 3.115468 2.186409 2.824911 3.435860 1.095735 3.924631 2.164231 3.416754 3.840058 2.783765 4.025765 3.100231 4.216970 3.445783 4.349242 0.000000 2.924020 7.895296 6.712796 4.739691 5.835787 5.713094 3.461792 6.860174 2.187298 3.922730 1.093767 3.447250 2.176383 4.685825 5.632303 6.489111 5.374909 6.322419 7.503258 2.505975 5.018340 0.000000 2.924533 5.846234 5.300397 4.754962 5.154451 5.245014 3.460092 5.309784 3.917421 2.183825 3.446276 1.093885 2.177139 5.586927 4.727966 6.224719 4.865520 6.321040 5.754632 5.014058 2.499134 4.345467 0.000000 1.8428365 0.3082247 0.2868424 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 5253 NPrTT= 26408 LenC2= 4812 LenP2D= 16598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.26D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -976.086321998600 -976.065724875397 0.020597123202 -976.260955138009 -0.195230262612 -976.178080384426 0.082874753583 -976.327598231494 -0.149517847068 -976.341918893927 -0.014320662433 -976.342832981978 -0.000914088052 -976.342915108604 -0.000082126626 -976.342923917438 -0.000008808834 -976.342899001740 0.000024915698 -976.342898996845 0.000000004895 -976.342899191739 -0.000000194894 -976.342899341494 -0.000000149755 -976.342899359463 -0.000000017969 -976.342899359746 -0.000000000283 -976.342899359843 -0.000000000098 -976.342899359859 -0.000000000015 -976.342899360 17 9.731257682030e+02 -3.940326244013e+03 1.168548676474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40982429e-01 -1.44026766e+00 -1.05790219e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.044530935 0.007596638 0.011062095 0.044809284 0.057949958 0.000518125 -0.025845573 -0.010245144 -0.016717734 0.000199937 -0.005856190 -0.007564690 -0.002819918 0.003180923 -0.008819462 0.011681037 -0.004918410 0.009470713 0.007224727 -0.006567820 -0.007608118 -0.024265832 -0.045638844 0.009608277 0.000019046 -0.002365263 -0.002929914 0.004737980 0.002663493 0.003219858 -0.003979252 -0.003944814 -0.004973705 0.001682046 0.004711240 0.005713860 0.021204249 -0.003997973 -0.005751023 -0.002759837 0.004107959 0.006884496 0.001895159 -0.001579063 0.002228780 0.002518775 0.000048826 0.001937085 0.000124658 0.000666607 -0.003182105 -0.000855617 0.000851771 0.000335749 0.009156871 0.003388041 0.006286215 0.001858698 -0.002440259 -0.002939230 0.002284547 0.001714770 0.002171194 -0.002843693 -0.000801060 -0.000848434 -0.001496356 0.001474613 0.001897968 0.057949958 0.013668898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -976.354081125743 -976.354183187487 -0.000102061745 -976.354179708284 0.000003479203 -976.354184009034 -0.000004300749 -976.354315063265 -0.000131054232 -976.354315208609 -0.000000145343 -976.354315260017 -0.000000051409 -976.354315381665 -0.000000121648 -976.354315421319 -0.000000039653 -976.354315421712 -0.000000000393 -976.354315421798 -0.000000000086 -976.354315421826 -0.000000000028 -976.354315422 12 9.724991957263e+02 -3.925911069133e+03 1.161719208250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 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 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 -100.706011 -18.734950 -14.032088 -10.003330 -9.973509 -9.954749 -9.937061 -9.932755 -9.928537 -9.927748 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0.807772 0.818480 0.827380 0.865091 0.888614 0.908537 0.942676 0.955689 0.972886 0.985072 1.018532 1.048321 1.068088 1.093131 1.117763 1.119993 1.155815 1.180417 1.251606 1.269484 1.360869 1.393186 1.420898 1.469027 1.678991 5.872074 5.903086 5.907288 8.799230 22.280109 22.415543 22.493546 22.552292 22.562312 22.601381 22.633087 22.672438 22.688953 22.764221 31.455780 41.555716 217.700260 137.016898 29.117669 22.045742 15.958100 15.956636 15.958842 15.957721 15.955424 15.954764 15.954678 15.954824 15.954497 15.955602 21.398071 20.479091 20.497501 20.497545 2.450695 2.016416 1.844735 2.152889 1.789584 1.611190 1.773626 1.769791 1.557618 1.530898 1.462517 1.418461 1.144723 1.519248 1.448829 1.465167 1.261102 1.248840 1.217522 1.341290 1.648792 1.567848 1.154846 1.880278 1.345377 1.739934 1.443601 1.556068 1.782037 2.378639 1.139523 1.785541 1.860643 2.327728 1.396659 1.566295 2.170900 2.579887 1.322168 1.597789 1.317305 1.229242 1.285413 1.271493 1.217593 1.430132 1.234161 1.329995 1.441778 1.304566 1.154303 1.236813 1.196370 1.545110 1.334215 1.371210 1.607877 1.275855 1.126487 1.389385 1.280646 1.511467 1.964835 1.615786 1.692403 1.913143 2.157976 1.941398 1.490557 1.823043 2.024097 2.221859 1.996284 1.699399 2.023386 2.067233 2.214779 1.646210 1.891579 1.916579 2.061835 1.874273 2.027708 2.559801 2.488169 2.326872 2.195851 2.427151 3.232310 2.239318 2.713375 2.265075 2.185798 2.405002 3.124648 2.526327 2.600209 2.512547 2.805368 2.626055 2.638713 2.893022 2.819230 2.769748 2.891235 3.060063 3.056732 2.956309 3.011225 2.996206 3.052438 2.877725 3.373658 2.650131 2.775841 2.814665 2.667942 2.884140 2.703316 2.817108 3.011801 3.443633 3.026203 5.129560 16.519253 16.515362 16.580635 34.857456 57.408890 57.404022 57.411163 57.405880 57.403054 57.401016 57.392900 57.384556 57.394587 57.383045 80.075287 105.844771 561.913712 9.724991957263D+02 PT2327.900S 2017-10-10T16:01:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -100.70601 -18.73495 -14.03209 -10.00333 -9.97351 -9.95475 -9.93706 -9.93276 -9.92854 -9.92775 -9.92605 -9.92344 -9.91601 -9.18503 -7.01077 -6.99709 -6.99674 -0.94792 -0.86518 -0.81602 -0.77384 -0.73109 -0.69746 -0.67490 -0.65730 -0.58019 -0.56913 -0.54471 -0.53191 -0.47714 -0.45798 -0.44216 -0.42687 -0.42046 -0.39930 -0.39459 -0.39239 -0.37567 -0.36153 -0.35691 -0.34469 -0.33702 -0.33537 -0.32009 -0.29883 -0.28955 -0.27198 -0.24659 -0.22755 -0.21902 -0.20278 -0.05953 -0.05430 -0.02246 -0.01740 0.05159 0.07185 0.07763 0.08746 0.09139 0.10109 0.10593 0.13198 0.13349 0.13846 0.14727 0.15145 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-2.59113 -1.01326 0.13909 0.43746 0.09887 -1.44257 0.26787 -0.00256 0.88628 0.40136 1.78886 -0.15709 0.30522 0.26348 0.02756 0.08147 -0.15651 0.03212 -0.05891 0.12566 -1.31475 -1.77050 1.73978 0.18282 -0.74434 -0.18162 0.03405 -0.11385 -0.43985 -1.18095 -3.16789 -0.57969 0.47407 -1.46296 -0.88673 2.30460 -0.02602 -0.00094 0.09788 -0.04093 -0.24511 -0.06742 -0.00735 -0.06348 0.12531 0.06973 -0.01495 0.02108 -0.02883 0.00327 0.08951 -0.00874 -0.00021 -0.05012 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|22 H 1S|2S|23 H 1S|2S 0.74383 1.22402 0.97456 1.01045 1.08758 0.92813 1.78400 1.80224 1.80130 0.22875 0.22766 0.22767 0.68488 0.91351 0.90221 0.60575 0.96547 0.94476 1.13252 0.85919 0.97484 0.84793 1.06730 1.07983 1.23117 0.34161 0.28659 0.42223 1.15918 0.83119 0.82834 0.68366 1.10387 0.97635 1.02861 0.36734 0.12165 0.24936 1.17431 0.81404 0.72146 0.63333 0.86543 0.87355 0.88701 0.04809 0.11247 0.15251 1.17425 0.81418 0.72623 0.65493 0.89541 0.89007 0.89757 0.17283 0.13589 0.17477 1.17435 0.81425 0.73370 0.64021 0.88259 0.85182 0.88850 0.16345 0.10351 0.14728 1.17442 0.81397 0.75692 0.39456 0.90084 0.83172 0.84565 -0.14270 -0.01841 -0.06763 1.17461 0.81413 0.79391 0.23728 0.79295 0.82951 0.84340 0.14778 0.05703 0.16116 1.17440 0.81404 0.75289 0.55420 0.91059 0.84004 0.85979 0.08239 0.22955 0.22934 1.17438 0.81402 0.75161 0.56299 0.92766 0.83734 0.85059 0.10243 0.18021 0.15585 1.17438 0.81409 0.75329 0.52225 0.93617 0.83416 0.84605 0.10148 0.12925 0.08788 1.17438 0.81407 0.75310 0.52944 0.90548 0.84510 0.86570 -0.04426 0.18753 0.18950 1.17451 0.81399 0.75091 0.64859 0.76850 0.87921 0.88289 -0.04044 0.13493 0.10127 0.51829 0.25118 0.50798 0.22700 0.50826 0.23886 0.51355 0.24489 0.51533 0.25442 0.49047 0.18937 0.51550 0.24789 0.51400 0.22873 0.51165 0.23232 0.51131 0.23258 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N C C C C C C C C C C H H H H H H H H H H -0.056797 -0.243230 -0.349557 -0.282215 -0.536137 -0.399666 0.510658 0.148244 -0.447227 -0.357077 -0.198997 -0.220043 -0.114369 0.230535 0.265020 0.252884 0.241552 0.230252 0.320153 0.236607 0.257266 0.256031 0.256112 0.00000 1.12427444e-01 -1.70150080e+00 -3.51036523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2858 -4.3248 -0.8922 4.4251 -99.8549 -87.2799 -76.8472 -12.3927 2.5015 1.5179 -11.8608 0.7141 11.1468 -12.3927 2.5015 1.5179 103.5978 -42.8190 -31.8484 8.1542 -68.1858 -24.1857 47.3820 -9.9441 -16.6933 -16.7256 -4183.6495 -544.1012 -415.5193 -197.6336 199.4781 -124.5233 -71.3319 152.8804 -62.7079 -819.7693 -670.8774 -142.3563 -33.6785 35.5975 -26.0696 0 -976.3543154 8.861E-9 6.002E-5 -8.818251,0.5308921,8.2873589,-9.213684,1.8598037,1.1285523 C01 [X(C10H10Cl1N1O1)] 0.1124274 -1.7015008 -0.3510365 @ -0.000119347 0.000016361 0.000041924 -0.000087087 -0.000154853 -0.000041695 0.000009223 -0.000010915 0.000046280 0.000032421 -0.000018684 -0.000048623 0.000026170 -0.000099294 0.000137239 -0.000059678 -0.000069150 -0.000033779 -0.000031332 -0.000026477 0.000015510 0.000106994 0.000343244 -0.000069715 0.000018901 -0.000030107 -0.000005721 0.000010117 0.000037785 0.000026125 -0.000002761 -0.000001548 -0.000004212 0.000012646 0.000003052 0.000005038 0.000088389 -0.000023555 -0.000022526 0.000000580 -0.000008041 0.000021053 0.000009701 0.000022954 -0.000017532 0.000001090 0.000018459 -0.000020928 -0.000021063 0.000023151 -0.000016570 0.000004916 0.000008240 -0.000023767 0.000018105 -0.000015849 0.000008453 0.000003010 -0.000004155 -0.000002305 -0.000000374 -0.000008562 -0.000005282 -0.000012086 -0.000009201 0.000000169 -0.000008534 0.000007147 0.000010867 185.56609999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,4,13,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:23ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s4;s2s3s5;s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000185490 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H10ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,4,13,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:23ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s4;s2s3s5;s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14879.inp" -scrdir="/scratch/" chk=000185490-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 000185490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000364 0.000084 0.084016 0.035162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.404279e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.3383535322 158 364 158 51 51 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 0 185.56609999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,4,13,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:23ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s4;s2s3s5;s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.340046 0.000000 7.487940 2.360531 0.000000 6.178100 3.697202 2.393832 0.000000 6.961699 2.513794 2.353019 1.560463 0.000000 6.929884 3.620048 1.470487 1.576071 2.461915 0.000000 4.651133 4.502025 3.321913 1.527102 2.581011 2.578547 0.000000 7.580541 1.260701 1.389479 2.474719 1.540132 2.413555 3.411917 0.000000 4.107584 5.871860 4.631589 2.553149 3.730392 3.630443 1.417468 4.765576 0.000000 4.109073 4.324979 3.458133 2.572733 3.119793 3.213563 1.421108 3.485411 2.437096 0.000000 2.794499 6.859915 5.718943 3.863269 4.915060 4.825656 2.469467 5.848906 1.413918 2.828985 0.000000 2.796476 5.577976 4.805680 3.872690 4.462044 4.513790 2.467189 4.849941 2.823562 1.411690 2.458589 0.000000 1.824924 6.712993 5.765844 4.353192 5.187140 5.160732 2.826209 5.859230 2.425129 2.428199 1.406618 1.408659 0.000000 6.596604 4.535910 3.254980 1.103489 2.205031 2.196614 2.144179 3.337325 2.591351 3.453390 4.003781 4.610576 4.804817 0.000000 6.519628 2.797690 3.190276 2.238165 1.101507 3.376573 2.665138 2.180647 3.725755 2.939435 4.709809 4.107537 4.843379 2.862298 0.000000 7.881183 2.909275 2.989489 2.222966 1.105761 3.035122 3.453390 2.156383 4.397185 4.179343 5.666811 5.495153 6.104430 2.386590 1.779538 0.000000 6.425882 4.393396 2.139276 2.231378 3.363793 1.104170 2.623093 3.253479 3.514085 3.073767 4.509998 4.169006 4.757528 2.826252 4.119699 4.064815 0.000000 7.831761 4.188825 2.138489 2.224667 3.033451 1.108834 3.437866 3.046511 4.265358 4.267224 5.546204 5.544130 6.062222 2.353617 4.070743 3.241836 1.793436 0.000000 8.082509 2.660507 1.020523 3.378165 3.329462 2.204134 4.194605 2.106984 5.493106 4.146993 6.501424 5.398088 6.437795 4.208026 4.114305 3.900828 2.570561 2.673249 0.000000 4.962663 6.339819 5.021189 2.752951 3.994322 3.842632 2.179654 5.175805 1.096702 3.434716 2.168187 3.920224 3.415897 2.326956 4.131644 4.414985 3.842691 4.208717 5.915443 0.000000 4.960705 3.477199 2.882455 2.790355 2.920268 3.115468 2.186409 2.824910 3.435861 1.095735 3.924630 2.164231 3.416754 3.840058 2.783765 4.025765 3.100230 4.216970 3.445783 4.349242 0.000000 2.924020 7.895295 6.712795 4.739690 5.835786 5.713093 3.461791 6.860174 2.187297 3.922730 1.093768 3.447250 2.176383 4.685825 5.632302 6.489111 5.374909 6.322419 7.503258 2.505974 5.018340 0.000000 2.924533 5.846234 5.300396 4.754962 5.154451 5.245013 3.460092 5.309784 3.917421 2.183825 3.446275 1.093884 2.177139 5.586926 4.727966 6.224719 4.865520 6.321040 5.754631 5.014058 2.499134 4.345467 0.000000 C10H10ClNO 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 0 185.56609999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,4,13,8,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,9.3,10.3,13.1/rA:23ClO1NCCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s3s4;s4;s2s3s5;s7;s7;s9;s10;s1s11s12;s4;s5;s5;s6;s6;s3;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8428363 0.3082247 0.2868424 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= 5253 NPrTT= 26408 LenC2= 4812 LenP2D= 16598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.26D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -976.110452800153 -975.417663434728 0.692789365425 -976.011959545262 -0.594296110533 -976.335469163688 -0.323509618426 -976.334975621909 0.000493541779 -976.338008520225 -0.003032898315 -976.353088065337 -0.015079545112 -976.354188345310 -0.001100279973 -976.354209829934 -0.000021484624 -976.354213707701 -0.000003877767 -976.354298617591 -0.000084909890 -976.354298721552 -0.000000103961 -976.354298603098 0.000000118454 -976.354298824531 -0.000000221434 -976.354298838463 -0.000000013932 -976.354298838936 -0.000000000473 -976.354298838995 -0.000000000059 -976.354298838978 0.000000000017 -976.354298839 18 9.724995192623e+02 -3.925911907888e+03 1.161719736255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912342. 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= 12561 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= 7.58D-15 1.39D-09 XBig12= 2.68D+02 7.77D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 5.99D+01 1.37D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 4.81D-01 1.07D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 4.91D-04 3.33D-03. 51 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 8.90D-08 2.83D-05. 5 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.04D-11 2.99D-07. 1 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 2.18D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 333 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.306 0.635 115.157 1.602 -2.769 78.900 277.926 6.715 236.951 8.321 -4.531 133.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT975.800S 2017-10-10T16:05:56.000+02:00 -100.70599 -18.73495 -14.03208 -10.00333 -9.97350 -9.95475 -9.93705 -9.93274 -9.92853 -9.92774 -9.92603 -9.92343 -9.91601 -9.18502 -7.01075 -6.99707 -6.99672 -0.94791 -0.86518 -0.81602 -0.77384 -0.73108 -0.69746 -0.67489 -0.65730 -0.58018 -0.56913 -0.54471 -0.53190 -0.47713 -0.45798 -0.44215 -0.42687 -0.42046 -0.39930 -0.39458 -0.39239 -0.37566 -0.36152 -0.35690 -0.34469 -0.33702 -0.33536 -0.32009 -0.29883 -0.28954 -0.27198 -0.24659 -0.22754 -0.21901 -0.20278 -0.05952 -0.05430 -0.02245 -0.01740 0.05160 0.07185 0.07763 0.08747 0.09140 0.10108 0.10594 0.13199 0.13349 0.13846 0.14728 0.15146 0.16302 0.17199 0.19054 0.19936 0.20897 0.21116 0.21725 0.26350 0.26792 0.27228 0.28006 0.28818 0.31232 0.31718 0.32123 0.33652 0.33811 0.34763 0.34944 0.35823 0.36878 0.37158 0.38106 0.38614 0.39884 0.40774 0.41822 0.42546 0.43279 0.44114 0.45136 0.46039 0.47644 0.50232 0.51865 0.53522 0.53690 0.58758 0.60626 0.61715 0.62255 0.66450 0.66753 0.68470 0.68901 0.71631 0.73900 0.75517 0.79774 0.80778 0.81848 0.82738 0.86510 0.88862 0.90855 0.94268 0.95570 0.97290 0.98510 1.01850 1.04833 1.06808 1.09315 1.11780 1.12000 1.15582 1.18042 1.25163 1.26948 1.36088 1.39320 1.42090 1.46904 1.67899 5.87205 5.90308 5.90729 8.79924 22.28012 22.41554 22.49356 22.55230 22.56232 22.60139 22.63310 22.67245 22.68896 22.76423 31.45578 41.55572 217.70028 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N C C C C C C C C C C H H H H H H H H H H -0.056786 -0.243246 -0.349703 -0.282109 -0.536215 -0.399555 0.510957 0.148297 -0.447366 -0.357171 -0.199057 -0.219968 -0.114404 0.230502 0.265038 0.252865 0.241520 0.230240 0.320170 0.236589 0.257277 0.256049 0.256075 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 N C C C C C C C C C C -0.056786 -0.243246 -0.029533 -0.051607 -0.018311 0.072204 0.510957 0.148297 -0.210777 -0.099894 0.056992 0.036107 -0.114404 0.00000 -7.16503527e-02 1.57956618e+00 7.28837102e-01 1.67305647e+02 6.34905463e-01 1.15157416e+02 1.60216414e+00 -2.76901533e+00 7.88999541e+01 -16.1408 -5.6023 -2.3904 0.0014 0.0022 0.0030 18.3916 50.6906 73.6094 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 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