Gaussian 09 GINC-KIMIK2032 CBGUSER 000066504 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 249.60829999999987 0 1 AuxInfo=1/0/N:18,17,15,14,12,16,8,7,6,13,5,11,10,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s4s11;s7;s8;s12s13;s14;s15s17;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20310.inp" -scrdir="/scratch/" chk=000066504.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066504 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 12 12 13 14 14 15 15 16 17 17 18 11 9 10 13 25 26 6 9 11 10 12 8 9 14 10 15 13 16 19 16 17 20 18 21 22 18 23 24 1.7446 1.2238 1.2248 1.4155 1.0113 1.0113 1.3965 1.4771 1.4 1.4771 1.4 1.3964 1.4771 1.4001 1.4772 1.4001 1.3951 1.3952 1.0867 1.3934 1.3953 1.0866 1.3952 1.0866 1.0873 1.3935 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 13 13 25 6 6 9 5 5 10 8 8 9 7 7 10 2 2 5 3 3 6 1 1 5 6 6 16 4 4 11 7 7 17 8 8 18 12 12 13 14 14 18 15 15 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 26 9 11 11 10 12 12 9 14 14 10 15 15 5 7 7 6 8 8 5 13 13 16 19 19 11 16 16 17 20 20 18 21 21 13 22 22 18 23 23 17 24 24 120.2588 119.637 120.1041 120.4712 119.9188 119.61 120.4815 119.9118 119.6066 120.4786 119.9175 119.6039 120.4764 119.9181 119.6054 123.805 117.1441 119.0508 120.4681 120.4906 119.0413 124.1021 115.9197 119.9782 119.9877 121.3266 118.6857 122.154 117.7354 120.1106 119.9775 121.6088 118.4137 119.9823 121.3331 118.6847 120.0928 119.0569 120.8503 120.1048 119.9446 119.9507 120.0999 119.9483 119.9518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 25 25 26 26 9 9 11 11 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 10 10 1 1 5 5 6 6 19 19 4 4 11 11 7 7 20 20 8 8 21 21 14 14 23 23 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 13 13 13 13 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 16 11 16 10 12 10 12 2 7 2 7 1 13 1 13 3 8 3 8 16 19 16 19 10 15 10 15 2 5 2 5 17 20 17 20 3 6 3 6 18 21 18 21 4 16 4 16 13 22 13 22 12 22 12 22 18 23 18 23 17 24 17 24 15 24 15 24 179.9488 -0.0704 0.0684 -179.9508 -0.027 179.9827 179.9809 -0.0094 -179.8951 0.0621 0.097 -179.9458 -179.9704 0.0094 0.0375 -179.9828 179.9023 -0.0311 -0.1073 179.9593 0.0001 -179.9996 -179.9903 0.01 -0.0196 179.9982 179.9775 -0.0047 179.9218 -0.0383 -0.0753 179.9646 0.0143 -179.9987 -179.9886 -0.0016 -179.8785 0.0549 0.1037 -179.9629 -0.0144 -179.9999 -179.9967 0.0177 -0.0382 179.9815 179.9805 0.0001 0.0094 -179.9921 -179.9909 0.0076 -179.9908 0.0108 -0.0095 179.992 -0.0048 179.9864 -179.9921 -0.001 0.0239 -179.9965 -179.9901 -0.0106 -0.0144 -179.9939 179.9944 0.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 7387 LenP2D= 24699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.34D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.01069 0.01079 0.01487 0.01487 0.01562 0.01632 0.01767 0.01799 0.01884 0.01914 0.01954 0.02115 0.02117 0.02119 0.02119 0.02121 0.02121 0.02157 0.02158 0.02160 0.02165 0.02166 0.13426 0.15722 0.16000 0.16000 0.16000 0.16002 0.16009 0.16084 0.18851 0.22001 0.22539 0.22590 0.24131 0.24547 0.24671 0.25000 0.25000 0.25000 0.25175 0.25773 0.27964 0.32527 0.33704 0.34600 0.35096 0.35162 0.35196 0.35208 0.35236 0.35260 0.35581 0.38454 0.40849 0.41218 0.41904 0.42623 0.44556 0.44987 0.45649 0.45731 0.45776 0.45963 0.46051 0.46239 0.46588 0.49679 0.61772 0.85233 0.93176 RFO step: Lambda=-3.45763864D-06. 1 2 3 0.00187391 0.00000351 0.00000000 0.00000168 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A43 A44 A45 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 D65 D66 D67 D68 3.45055 2.39888 2.41314 2.60736 1.92025 1.92504 2.71879 2.84944 2.67589 2.80859 2.67938 2.68749 2.83548 2.67939 2.81678 2.67639 2.71166 2.63521 2.06774 2.69744 2.66252 2.06808 2.66236 2.06834 2.07096 2.68071 2.06978 2.06983 2.10457 2.09389 2.08473 2.07743 2.05512 2.15063 2.14356 2.09418 2.04545 2.13253 2.08508 2.06558 2.10214 2.09481 2.08624 2.14221 2.08597 2.05500 2.11692 2.11056 2.05570 2.14814 1.99760 2.13744 2.11930 2.04758 2.11631 2.11683 2.10795 2.05840 2.09975 2.06113 2.12230 2.09728 2.05935 2.12656 2.10194 2.10673 2.07452 2.09612 2.09327 2.09379 2.09334 2.09567 2.09418 3.14156 -0.00004 0.00004 -3.14156 -0.00039 3.14129 3.14132 -0.00018 -3.14118 0.00134 0.00028 -3.14039 -3.14133 0.00015 0.00039 -3.14131 -3.14116 -0.00074 0.00034 3.14076 0.00007 -3.14153 -3.14143 0.00015 0.00007 -3.14146 3.14153 0.00000 3.14129 -0.00120 -0.00017 3.14053 0.00005 -3.14152 3.14151 -0.00006 3.14133 0.00090 -0.00033 -3.14076 -0.00005 3.14153 -3.14157 0.00001 -0.00011 3.14148 3.14158 -0.00001 0.00007 -3.14159 -3.14151 0.00001 3.14149 -0.00003 -0.00010 3.14156 -0.00005 3.14156 3.14152 -0.00006 0.00005 -3.14155 -3.14153 0.00005 0.00000 -3.14158 3.14158 0.00000 0.00045 -0.00066 -0.00033 -0.00001 -0.00007 0.00002 0.00014 -0.00027 -0.00041 -0.00022 -0.00013 -0.00004 -0.00017 0.00006 0.00001 0.00004 -0.00056 0.00015 -0.00004 -0.00009 -0.00018 -0.00004 -0.00013 -0.00006 -0.00004 0.00006 -0.00002 -0.00002 0.00000 -0.00007 0.00008 0.00010 0.00002 -0.00011 -0.00019 -0.00012 0.00031 -0.00009 0.00001 0.00009 0.00001 0.00000 -0.00001 -0.00014 0.00005 0.00008 -0.00004 -0.00006 0.00010 -0.00016 -0.00004 0.00019 -0.00007 0.00014 -0.00007 0.00009 -0.00007 -0.00002 -0.00003 0.00011 -0.00009 -0.00003 0.00010 -0.00007 -0.00001 -0.00010 0.00011 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 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 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00053 -0.00042 0.00067 -0.00008 -0.00006 -0.00014 -0.00066 -0.00070 -0.00071 -0.00025 -0.00021 -0.00035 0.00008 -0.00043 -0.00004 -0.00042 -0.00012 -0.00006 -0.00035 -0.00035 -0.00019 -0.00048 -0.00009 -0.00018 -0.00023 -0.00019 -0.00017 0.00038 -0.00035 -0.00003 0.00011 0.00000 -0.00010 -0.00041 -0.00011 0.00052 -0.00034 -0.00018 0.00052 -0.00006 0.00014 -0.00007 -0.00036 0.00009 0.00027 -0.00012 -0.00032 0.00044 -0.00049 0.00022 0.00027 -0.00006 0.00042 -0.00036 0.00086 -0.00067 -0.00019 -0.00003 0.00040 -0.00037 -0.00008 0.00051 -0.00043 0.00009 -0.00038 0.00030 0.00010 0.00008 -0.00018 0.00005 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00019 0.00012 -0.00018 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00015 -0.00015 0.00016 -0.00015 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00018 -0.00012 0.00017 -0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00015 0.00015 -0.00017 0.00013 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00184 -0.00039 0.00001 -0.00067 -0.00013 0.00012 0.00066 -0.00029 -0.00057 -0.00034 -0.00007 0.00004 -0.00044 0.00015 0.00029 0.00018 -0.00127 0.00046 -0.00006 0.00005 -0.00025 0.00004 0.00000 -0.00011 0.00000 0.00034 0.00006 0.00005 -0.00021 -0.00035 0.00056 0.00025 -0.00024 -0.00001 -0.00056 -0.00030 0.00086 -0.00018 0.00019 -0.00001 0.00004 -0.00008 0.00004 -0.00018 -0.00001 0.00019 -0.00013 -0.00013 0.00027 0.00004 -0.00081 0.00077 0.00001 0.00036 -0.00038 -0.00031 0.00047 -0.00016 -0.00012 0.00038 -0.00027 -0.00010 0.00022 -0.00012 -0.00008 -0.00044 0.00052 0.00002 0.00012 -0.00013 0.00009 0.00017 -0.00025 0.00002 0.00002 -0.00002 -0.00002 0.00007 0.00007 0.00006 0.00006 0.00272 -0.00298 0.00273 -0.00296 -0.00010 -0.00010 -0.00011 -0.00012 -0.00294 0.00294 -0.00294 0.00294 0.00003 -0.00005 0.00003 -0.00005 0.00007 -0.00012 0.00017 -0.00001 -0.00255 0.00295 -0.00265 0.00285 -0.00001 -0.00004 0.00009 0.00006 0.00287 -0.00299 0.00305 -0.00280 0.00003 0.00007 -0.00015 -0.00011 0.00005 0.00005 0.00006 0.00005 -0.00008 -0.00004 0.00000 0.00004 0.00004 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00003 -0.00001 -0.00007 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00224 -0.00092 -0.00041 0.00000 -0.00021 0.00006 0.00053 -0.00095 -0.00127 -0.00105 -0.00031 -0.00017 -0.00079 0.00023 -0.00014 0.00014 -0.00169 0.00034 -0.00012 -0.00030 -0.00060 -0.00016 -0.00049 -0.00020 -0.00018 0.00011 -0.00012 -0.00012 0.00017 -0.00070 0.00053 0.00036 -0.00025 -0.00011 -0.00098 -0.00041 0.00139 -0.00052 0.00001 0.00051 -0.00002 0.00006 -0.00003 -0.00054 0.00007 0.00046 -0.00025 -0.00045 0.00070 -0.00046 -0.00059 0.00105 -0.00005 0.00079 -0.00074 0.00055 -0.00020 -0.00035 -0.00014 0.00078 -0.00064 -0.00018 0.00073 -0.00054 0.00001 -0.00082 0.00081 0.00012 0.00020 -0.00032 0.00014 0.00014 -0.00029 0.00003 0.00002 0.00000 0.00000 0.00009 0.00009 0.00007 0.00006 0.00253 -0.00286 0.00255 -0.00284 -0.00010 -0.00010 -0.00012 -0.00013 -0.00278 0.00278 -0.00278 0.00279 0.00002 -0.00005 0.00001 -0.00005 0.00005 -0.00011 0.00016 -0.00001 -0.00238 0.00283 -0.00248 0.00273 0.00000 -0.00005 0.00010 0.00005 0.00271 -0.00283 0.00288 -0.00267 0.00002 0.00007 -0.00015 -0.00009 0.00005 0.00006 0.00006 0.00006 -0.00006 -0.00002 0.00001 0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00005 0.00005 -0.00001 -0.00001 -0.00008 -0.00007 0.00000 0.00000 0.00001 0.00001 3.45279 2.39795 2.41273 2.60736 1.92004 1.92510 2.71931 2.84850 2.67462 2.80754 2.67907 2.68732 2.83469 2.67963 2.81665 2.67653 2.70997 2.63556 2.06762 2.69714 2.66192 2.06792 2.66187 2.06814 2.07077 2.68082 2.06966 2.06971 2.10474 2.09319 2.08526 2.07779 2.05487 2.15052 2.14259 2.09377 2.04683 2.13201 2.08508 2.06609 2.10212 2.09487 2.08620 2.14167 2.08605 2.05547 2.11667 2.11011 2.05640 2.14769 1.99701 2.13848 2.11925 2.04837 2.11557 2.11739 2.10775 2.05805 2.09961 2.06191 2.12167 2.09709 2.06008 2.12602 2.10195 2.10591 2.07533 2.09624 2.09347 2.09348 2.09348 2.09581 2.09389 3.14158 -0.00002 0.00004 -3.14156 -0.00031 3.14138 3.14139 -0.00012 -3.13865 -0.00152 0.00283 3.13996 -3.14143 0.00005 0.00027 -3.14144 3.13924 0.00205 -0.00244 -3.13963 0.00009 -3.14158 -3.14142 0.00010 0.00011 -3.14157 -3.14150 0.00000 3.13892 0.00164 -0.00265 -3.13993 0.00004 -3.14157 -3.14157 0.00000 -3.13914 -0.00193 0.00254 3.13976 -0.00003 -3.14158 3.14147 -0.00008 -0.00006 3.14154 -3.14155 0.00005 0.00001 3.14157 -3.14151 0.00005 3.14152 -0.00004 -0.00007 3.14155 -0.00004 3.14155 3.14157 -0.00002 0.00003 -3.14157 3.14158 -0.00002 0.00001 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000660 0.000118 0.007862 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.730761e-06 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 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 12 12 13 14 14 15 15 16 17 17 18 11 9 10 13 25 26 6 9 11 10 12 8 9 14 10 15 13 16 19 16 17 20 18 21 22 18 23 24 1.826 1.2694 1.277 1.3798 1.0162 1.0187 1.4387 1.5079 1.416 1.4862 1.4179 1.4222 1.5005 1.4179 1.4906 1.4163 1.4349 1.3945 1.0942 1.4274 1.4089 1.0944 1.4089 1.0945 1.0959 1.4186 1.0953 1.0953 -DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A43 A44 A45 13 13 25 6 6 9 5 5 10 8 8 9 7 7 10 2 2 5 3 3 6 1 1 5 6 6 16 4 4 11 7 7 17 8 8 18 12 12 13 14 14 18 15 15 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 26 26 9 11 11 10 12 12 9 14 14 10 15 15 5 7 7 6 8 8 5 13 13 16 19 19 11 16 16 17 20 20 18 21 21 13 22 22 18 23 23 17 24 24 120.5827 119.9711 119.4462 119.0281 117.7498 123.2221 122.8172 119.9874 117.1954 122.1848 119.466 118.3491 120.4436 120.0238 119.5327 122.7396 119.5173 117.7431 121.2908 120.926 117.7832 123.0796 114.4542 122.4662 121.4267 117.3178 121.2556 121.2856 120.7767 117.9377 120.3069 118.094 121.5991 120.1652 117.9919 121.8429 120.4323 120.7067 118.8611 120.0987 119.9357 119.9656 119.9394 120.073 119.9876 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D65 D66 D67 25 25 26 26 9 9 11 11 6 6 11 11 6 6 9 9 5 5 12 12 5 5 10 10 9 9 14 14 8 8 14 14 8 8 9 9 7 7 15 15 7 7 10 10 1 1 5 5 6 6 19 19 4 4 11 11 7 7 20 20 8 8 21 21 14 14 23 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 13 13 13 13 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 16 11 16 10 12 10 12 2 7 2 7 1 13 1 13 3 8 3 8 16 19 16 19 10 15 10 15 2 5 2 5 17 20 17 20 3 6 3 6 18 21 18 21 4 16 4 16 13 22 13 22 12 22 12 22 18 23 18 23 17 24 17 24 15 24 15 179.9978 -0.0022 0.0021 -179.998 -0.0226 179.9827 179.9845 -0.0102 -179.9765 0.0766 0.016 180.0691 -179.9851 0.0086 0.0222 -179.984 180.0249 -0.0423 0.0197 -180.0475 0.0042 -179.9963 -179.9909 0.0087 0.0037 -179.9922 -180.0037 0.0003 179.9828 -0.0685 -0.0098 -180.0611 0.0026 -179.996 -180.0046 -0.0032 -180.0152 0.0518 -0.0192 180.0478 -0.0029 -180.0036 180.0011 0.0004 -0.0066 179.9935 -180.0008 -0.0008 0.004 180.0001 -179.9955 0.0005 179.9944 -0.0017 -0.0057 179.9982 -0.0028 179.9979 179.9957 -0.0036 0.0027 -179.9976 180.0035 0.0031 0.0001 -179.9995 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 249.60829999999987 AuxInfo=1/0/N:18,17,15,14,12,16,8,7,6,13,5,11,10,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s4s11;s7;s8;s12s13;s14;s15s17;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.725322 0.000000 6.369660 5.341848 0.000000 2.934554 5.186435 6.378645 0.000000 2.782501 2.385539 3.602913 3.731534 0.000000 4.062335 3.625650 2.348820 4.208430 1.396512 0.000000 4.588315 2.308425 3.603009 6.253925 2.546095 2.903861 0.000000 5.460100 3.575358 2.349153 6.549683 2.903979 2.546112 1.396414 0.000000 3.112081 1.223759 4.119682 4.947093 1.477096 2.494826 1.477110 2.494845 0.000000 5.276795 4.117158 1.224830 5.685307 2.494997 1.477145 2.494919 1.477225 2.894853 0.000000 1.744593 2.856711 4.768315 2.460086 1.399984 2.420846 3.823832 4.303764 2.487016 3.777700 0.000000 4.534638 4.803048 2.794525 3.691065 2.420757 1.399979 4.303644 3.823863 3.777510 2.487013 2.792909 0.000000 2.667928 4.249948 4.999023 1.415494 2.420385 2.793637 4.966479 5.158720 3.768950 4.270742 1.395141 2.416183 0.000000 5.388951 2.730100 4.768639 7.432893 3.823897 4.303769 1.400107 2.420851 2.487057 3.777766 4.973034 5.703649 6.219482 0.000000 6.823621 4.728959 2.795063 7.926000 4.303858 3.823931 2.420833 1.400077 3.777652 2.487152 5.703741 4.973116 6.524934 2.793025 0.000000 3.982337 5.049890 4.188534 2.404404 2.793729 2.420571 5.158788 4.966683 4.270786 3.769120 2.416325 1.395227 1.393437 6.525007 6.219704 0.000000 6.762822 4.124605 4.999546 8.664947 4.966683 5.158831 2.420588 2.793729 3.769114 4.270914 6.219604 6.524960 7.387066 1.395262 2.416290 7.517488 0.000000 7.380885 4.944811 4.189053 8.880325 5.158919 4.966693 2.793791 2.420582 4.270860 3.769209 6.525033 6.219647 7.517394 2.416388 1.395218 7.387264 1.393471 0.000000 5.620159 5.763751 2.520172 4.544531 3.414301 2.173237 4.945202 4.185863 4.665064 2.718175 3.879412 1.086741 3.391497 6.328327 5.116567 2.140859 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74383 1.22401 0.97494 1.00873 1.09725 0.91141 1.80257 1.78396 1.80171 0.22679 0.22836 0.22752 0.92718 0.68960 0.90889 0.89260 0.55501 0.94534 1.13246 0.85918 0.97382 0.85214 1.36527 1.08496 0.94692 0.41687 0.19099 0.33831 1.13244 0.85923 0.97142 0.84777 1.34546 1.09122 0.96512 0.41801 0.20175 0.34366 1.15905 0.83139 0.81239 0.76135 0.93995 0.99703 1.20946 0.19911 0.21980 0.56125 1.17425 0.81365 0.74927 0.43056 0.91471 0.93581 0.79753 -0.14747 -0.22099 0.20902 1.17424 0.81369 0.74986 0.45557 0.92351 0.91895 0.81189 -0.04871 -0.29909 0.22932 1.17429 0.81365 0.75515 0.45588 0.92287 0.93683 0.77987 -0.06413 -0.25166 0.22404 1.17429 0.81365 0.75515 0.45529 0.93043 0.93094 0.77782 -0.03975 -0.27698 0.22070 1.17445 0.81356 0.78758 0.33564 0.95065 0.88099 0.70723 0.21341 0.10402 0.17818 1.17445 0.81357 0.78715 0.33637 0.94870 0.88207 0.70532 0.30228 0.10185 0.17994 1.17424 0.81380 0.72885 0.76499 0.95711 0.79315 0.87282 0.20691 -0.02440 0.26745 1.17435 0.81394 0.75516 0.54977 0.92166 0.97338 0.73143 0.08235 0.20069 0.21056 1.17439 0.81391 0.76880 0.27290 0.84501 0.94780 0.78800 -0.12029 -0.28517 0.16919 1.17435 0.81394 0.75590 0.54463 0.92369 0.97155 0.73346 0.03356 0.21341 0.21046 1.17435 0.81394 0.75577 0.54537 0.92300 0.97215 0.73398 0.04740 0.20368 0.21215 1.17429 0.81404 0.74680 0.55531 0.94723 0.91085 0.79428 0.20315 0.04923 0.25220 1.17439 0.81408 0.75768 0.52251 0.94440 0.93605 0.74198 0.08522 0.01815 0.23617 1.17439 0.81408 0.75773 0.52354 0.95252 0.92856 0.74106 0.14131 -0.03922 0.23579 0.51347 0.19698 0.51392 0.19422 0.51440 0.19441 0.51741 0.24071 0.51963 0.23709 0.51975 0.23696 0.49607 0.18660 0.48969 0.19270 2.5696 -0.3738 0.0112 2.5966 -67.8349 -118.5071 -112.4435 -7.6042 0.0127 -0.0001 31.7603 -18.9119 -12.8484 -7.6042 0.0127 -0.0001 20.4940 -40.2024 -0.0526 -6.8868 -17.6355 0.1423 -20.9376 -15.1679 0.0709 0.0254 -3308.6470 -1819.4267 -118.2849 -159.7040 0.3946 -189.9641 -0.0651 -0.0447 -0.0455 -910.0689 -862.1660 -314.5375 -0.0099 -0.0438 -32.5858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.60829999999987 AuxInfo=1/0/N:18,17,15,14,12,16,8,7,6,13,5,11,10,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s4s11;s7;s8;s12s13;s14;s15s17;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.863727 0.000000 6.552496 5.522289 0.000000 2.947196 5.291095 6.427572 0.000000 2.856862 2.440390 3.724489 3.756650 0.000000 4.166541 3.711578 2.410613 4.236629 1.438720 0.000000 4.750270 2.395777 3.689403 6.319107 2.575165 2.905307 0.000000 5.628793 3.693548 2.410178 6.605439 2.962800 2.548729 1.422159 0.000000 3.249886 1.269431 4.253658 5.025960 1.507861 2.539469 1.500470 2.558751 0.000000 5.425118 4.245353 1.276977 5.720406 2.568378 1.486243 2.528351 1.490578 2.976687 0.000000 1.825951 2.972512 4.854352 2.453391 1.416021 2.443802 3.899515 4.377554 2.572628 3.832946 0.000000 4.628853 4.908956 2.802637 3.710253 2.473742 1.417867 4.322379 3.828734 3.843654 2.479000 2.806811 0.000000 2.749996 4.406127 5.080613 1.379756 2.499134 2.856874 5.072269 5.252912 3.896922 4.340953 1.434949 2.449212 0.000000 5.574595 2.802827 4.862090 7.526736 3.864964 4.323093 1.417873 2.452897 2.506433 3.822697 5.074260 5.740252 6.351206 0.000000 7.011036 4.854201 2.848259 7.994959 4.379063 3.845905 2.458460 1.416283 3.849137 2.511746 5.793552 4.989777 6.631372 2.828284 0.000000 4.089312 5.191116 4.197051 2.440659 2.864604 2.452921 5.214698 5.000337 4.371812 3.779647 2.452732 1.394495 1.427423 6.604081 6.260059 0.000000 6.961240 4.211637 5.088803 8.764039 5.026949 5.188155 2.451876 2.828526 3.809098 4.319061 6.329537 6.565024 7.523941 1.408944 2.447885 7.595271 0.000000 7.585599 5.062183 4.256475 8.970657 5.235271 4.997380 2.835851 2.448684 4.335785 3.807735 6.633124 6.250996 7.645315 2.449921 1.408862 7.448833 1.418570 0.000000 5.723045 5.838670 2.408497 4.610018 3.447570 2.152116 4.897858 4.106035 4.690958 2.622703 3.900455 1.094202 3.450040 6.293226 5.037543 2.173775 6.930526 6.396107 0.000000 5.297608 2.434749 5.812891 7.595402 4.167324 4.926129 2.160898 3.433321 2.669448 4.687138 5.168946 6.329596 6.546158 1.094380 3.922380 7.017938 2.190579 3.452459 7.007919 0.000000 7.750014 5.810000 2.493862 8.395600 4.983588 4.160056 3.436323 2.158459 4.714873 2.685138 6.365468 5.071455 7.016031 3.922385 1.094519 6.428435 3.452655 2.193169 4.880102 5.016213 0.000000 4.928852 6.269242 4.841884 2.671959 3.960486 3.447611 6.278620 5.965822 5.467701 4.648354 3.445543 2.169419 2.179149 7.677702 7.158498 1.095902 8.629726 8.403990 2.521853 8.111580 7.214331 0.000000 7.698511 4.861199 6.161881 9.693609 5.996743 6.255049 3.443457 3.923806 4.679413 5.414333 7.243193 7.642870 8.494314 2.173695 3.439490 8.639954 1.095280 2.182681 8.025055 2.529002 4.361728 9.686699 0.000000 8.680748 6.132233 4.918145 10.022722 6.304521 5.973438 3.931156 3.441632 5.431002 4.685357 7.709327 7.161140 8.684059 3.441142 2.175118 8.410934 2.182942 1.095309 7.196020 4.360162 2.535249 9.328328 2.513090 0.000000 3.954583 6.276888 6.833858 1.016151 4.582856 4.832779 7.157866 7.309192 5.934127 6.283847 3.375557 4.036246 2.088768 8.416376 8.665034 2.650580 9.609732 9.721013 4.768632 8.543485 8.967708 2.445595 10.570222 10.748837 0.000000 2.452017 5.138307 7.138353 1.018688 4.066694 4.827560 6.529656 7.016600 5.122910 6.306059 2.656178 4.529947 2.084650 7.617644 8.429349 3.362553 8.928577 9.288262 5.498646 7.539056 8.935595 3.687062 9.789692 10.365484 1.757285 0.000000 0.7302150 0.2803860 0.2025944 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= 197 197 197 197 198 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 7354 LenP2D= 24487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.47D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1202.20116953949 -1201.46370791783 0.737461621657 -1202.09849486227 -0.634786944439 -1202.26529692521 -0.166802062940 -1202.49023426968 -0.224937344467 -1202.51239447820 -0.022160208525 -1202.51768811351 -0.005293635309 -1202.51905830670 -0.001370193188 -1202.51919517644 -0.000136869740 -1202.51921619611 -0.000021019678 -1202.51922042493 -0.000004228818 -1202.51929233496 -0.000071910030 -1202.51929237414 -0.000000039174 -1202.51929234809 0.000000026047 -1202.51929258567 -0.000000237580 -1202.51929262286 -0.000000037191 -1202.51929262392 -0.000000001063 -1202.51929262403 -0.000000000111 -1202.51929262406 -0.000000000028 -1202.51929262408 -0.000000000015 -1202.51929262 20 1.198862657926e+03 -5.495082178390e+03 1.758709922267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01094165e+00 -1.47077255e-01 4.39401122e-03 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.012429562 0.031976055 0.000015283 0.012038524 0.067678758 -0.000080596 -0.012256832 -0.071697714 -0.000030057 -0.025349470 -0.003466420 0.000022900 0.003803490 0.021752601 0.000033482 -0.011189482 -0.009991031 0.000054626 0.002594711 -0.001231134 0.000042661 -0.000893219 -0.007250422 0.000037773 -0.019087689 -0.039716163 -0.000011148 0.012016520 0.044559723 -0.000071553 -0.009230456 -0.011328992 0.000003153 0.012139891 -0.007013564 -0.000003466 0.058279158 0.007889858 -0.000021746 -0.005978862 0.010810236 0.000011982 -0.008548803 -0.008740376 0.000032342 -0.013137132 -0.023231927 -0.000001060 -0.004558065 0.010908177 0.000010197 -0.008321619 -0.009251459 -0.000026641 -0.006263119 -0.003535459 -0.000004390 0.006988168 0.003681180 -0.000011246 0.004825899 -0.005997490 -0.000008781 0.005682408 -0.001349130 0.000003482 -0.004520996 0.004272179 -0.000002529 -0.005853766 -0.002548125 0.000012428 0.002357506 -0.002509967 -0.000003171 0.002033671 0.005330604 -0.000003924 0.071697714 0.016871631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.53965798129 -1202.53966751281 -0.000009531513 -1202.53965769520 0.000009817607 -1202.53967619112 -0.000018495918 -1202.53967683367 -0.000000642549 -1202.53967693692 -0.000000103257 -1202.53967695058 -0.000000013660 -1202.53967695341 -0.000000002830 -1202.53967695351 -0.000000000098 -1202.53967695355 -0.000000000039 -1202.53967695354 0.000000000010 -1202.53967695 11 1.197639476917e+03 -5.446064409674e+03 1.734928019020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717628 -18.762111 -18.753548 -14.039508 -10.002887 -9.991500 -9.990753 -9.984666 -9.951420 -9.933994 -9.932469 -9.932162 -9.931853 -9.926793 -9.926254 -9.926119 -9.921678 -9.921282 -9.196541 -7.022335 -7.008769 -7.007913 -0.958033 -0.946235 -0.881963 -0.811179 -0.800129 -0.779069 -0.731237 -0.699096 -0.695177 -0.686225 -0.623274 -0.603964 -0.585867 -0.555863 -0.529198 -0.514916 -0.505111 -0.489562 -0.464656 -0.438471 -0.433238 -0.428568 -0.402716 -0.402218 -0.399291 -0.392691 -0.376935 -0.373962 -0.372776 -0.361576 -0.355078 -0.336407 -0.329399 -0.327922 -0.313197 -0.303734 -0.289563 -0.285812 -0.248419 -0.243586 -0.240934 -0.214019 -0.205025 -0.204299 -0.134730 -0.091733 -0.057627 -0.047075 -0.030568 0.003211 0.008873 0.044916 0.083555 0.092093 0.098045 0.110635 0.122817 0.124233 0.138955 0.144534 0.149185 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22.644290 22.686383 22.700274 22.716567 22.719356 22.777387 22.779892 31.465540 41.535347 41.566773 217.786713 137.016797 29.116687 29.117233 22.046304 15.954603 15.954125 15.956328 15.955090 15.953043 15.951998 15.951731 15.954131 15.952104 15.955492 15.955657 15.953536 15.953786 15.953910 21.398321 20.479308 20.497482 20.497841 2.598096 2.589309 1.854025 1.927168 1.696131 2.197727 1.611503 1.721786 1.781335 1.934358 1.802855 1.567447 1.538515 1.610926 1.510343 1.520536 1.506463 1.408183 1.564130 1.586265 1.533380 1.377135 1.067460 1.817939 1.511882 1.285505 1.830384 1.963375 1.158303 2.007966 1.519516 1.632764 1.150676 1.582868 1.664778 1.948261 1.489802 2.382806 1.568858 1.335858 1.414345 2.410867 2.453448 1.658954 1.908377 1.599132 1.501765 1.566941 2.781142 1.862924 1.876826 1.382009 1.851788 1.327024 1.382861 1.312237 1.209743 1.418759 2.135920 1.482588 1.469349 1.780888 1.370697 1.392520 1.749258 1.300118 1.434977 1.450200 1.379852 1.190618 1.249710 2.245207 1.286454 1.579334 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1.197639476917D+03 PT1152.300S 2017-05-30T19:46:41.000+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 24 25 26 Cl O O N C C C C C C C C C C C C C C H H H H H H H H 0.050312 -0.160925 -0.176062 -0.690777 0.343666 0.270774 0.253222 0.258449 -0.145703 -0.231699 -0.554917 -0.413300 0.625463 -0.374954 -0.381785 -0.447381 -0.230625 -0.229745 0.289544 0.291861 0.291195 0.241882 0.243273 0.243290 0.317333 0.317609 0.00000 -9.99150 -9.99075 -9.98467 -9.95142 -9.93399 -9.93247 -9.93216 -9.93185 -9.92679 -9.92625 -9.92612 -9.92168 -9.92128 -9.19654 -7.02233 -7.00877 -7.00791 -0.95803 -0.94623 -0.88196 -0.81118 -0.80013 -0.77907 -0.73124 -0.69910 -0.69518 -0.68622 -0.62327 -0.60396 -0.58587 -0.55586 -0.52920 -0.51492 -0.50511 -0.48956 -0.46466 -0.43847 -0.43324 -0.42857 -0.40272 -0.40222 -0.39929 -0.39269 -0.37694 -0.37396 -0.37278 -0.36158 -0.35508 -0.33641 -0.32940 -0.32792 -0.31320 -0.30373 -0.28956 -0.28581 -0.24842 -0.24359 -0.24093 -0.21402 -0.20502 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22.55321 22.56696 22.57237 22.60352 22.64429 22.68638 22.70027 22.71657 22.71936 22.77739 22.77989 31.46554 41.53535 41.56677 217.78671 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 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0.97034 0.72385 0.08274 0.19012 0.20877 1.17441 0.81399 0.76900 0.28778 0.84724 0.93683 0.77835 -0.10012 -0.28926 0.17526 1.17439 0.81397 0.75573 0.56400 0.91566 0.96590 0.72692 0.03790 0.20448 0.21389 1.17439 0.81397 0.75580 0.55994 0.91271 0.96837 0.72878 0.04849 0.19689 0.21457 1.17432 0.81409 0.74564 0.55962 0.94350 0.89276 0.79816 0.19621 0.05036 0.25844 1.17443 0.81411 0.75716 0.53872 0.93692 0.92490 0.73805 0.08882 0.01583 0.23944 1.17443 0.81411 0.75750 0.54016 0.94595 0.91719 0.73544 0.13657 -0.03355 0.23915 0.50851 0.19857 0.50952 0.19953 0.50968 0.19947 0.51350 0.25003 0.51499 0.24587 0.51499 0.24577 0.49306 0.18573 0.48391 0.19075 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 24 25 26 Cl O O N C C C C C C C C C C C C C C H H H H H H H H 0.000939 -0.176084 -0.211290 -0.671680 0.393935 0.248378 0.250343 0.283868 -0.177120 -0.222673 -0.529643 -0.396432 0.606520 -0.372832 -0.373918 -0.433082 -0.228382 -0.226956 0.292924 0.290948 0.290845 0.236468 0.239135 0.239239 0.321206 0.325347 0.00000 1.12830357e+00 -2.04687419e-01 1.74624029e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8679 -0.5203 0.0044 2.9147 -64.1263 -120.8709 -113.4404 -8.0476 0.0045 0.0062 35.3529 -21.3917 -13.9612 -8.0476 0.0045 0.0062 32.1230 -46.3827 -0.0429 -9.9478 -19.4802 0.0934 -21.6621 -16.4451 0.0267 0.0007 -3308.2115 -1928.1490 -120.3484 -180.6760 0.1055 -212.1477 0.0968 -0.0342 0.0313 -950.8243 -889.6513 -330.3489 0.0041 -0.0068 -39.2763 0 -1202.539677 6.435E-9 2.18E-4 26.2840195,-15.9042013,-10.3798182,-5.9832211,0.0033764,0.0046202 C01 [X(C14H8Cl1N1O2)] 1.1283036 -0.2046874 0.0017462 @ 0.000089548 0.000436282 -0.000001820 0.000005070 -0.000665027 -0.000042358 0.000038727 0.000332816 -0.000047559 0.000175256 -0.000145088 0.000001095 0.000124199 0.000523257 -0.000038691 -0.000037950 -0.000597637 -0.000037932 0.000116053 0.000045981 -0.000040683 0.000024421 0.000065603 -0.000045104 0.000080145 0.000359601 0.000123479 0.000115061 0.000003417 0.000128232 -0.000100533 -0.001099079 -0.000002533 -0.000293158 0.000052985 -0.000003196 -0.000450497 0.000470504 0.000000912 -0.000094598 -0.000008202 -0.000001181 -0.000041774 -0.000038606 0.000000159 0.000319211 0.000195715 0.000002048 0.000170342 0.000179134 0.000001407 0.000075121 -0.000172311 0.000001978 0.000106149 0.000012047 0.000001421 -0.000099469 -0.000014728 0.000000946 -0.000079862 0.000069526 0.000001352 -0.000104650 -0.000053367 -0.000000380 0.000004604 -0.000030634 -0.000000290 0.000013271 0.000037902 -0.000000920 -0.000083579 0.000011935 -0.000000305 -0.000071108 0.000027975 -0.000000078 249.60829999999987 AuxInfo=1/0/N:18,17,15,14,12,16,8,7,6,13,5,11,10,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s4s11;s7;s8;s12s13;s14;s15s17;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000066504 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H8ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:18,17,15,14,12,16,8,7,6,13,5,11,10,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s4s11;s7;s8;s12s13;s14;s15s17;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20760.inp" -scrdir="/scratch/" chk=000066504-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 000066504 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001120 0.000221 0.006983 0.002120 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.455241e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.9572767277 204 476 204 66 66 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 26 26 26 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 0 0 0 249.60829999999987 AuxInfo=1/0/N:18,17,15,14,12,16,8,7,6,13,5,11,10,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s4s11;s7;s8;s12s13;s14;s15s17;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.863727 0.000000 6.552496 5.522289 0.000000 2.947196 5.291095 6.427572 0.000000 2.856862 2.440390 3.724489 3.756650 0.000000 4.166541 3.711578 2.410612 4.236629 1.438720 0.000000 4.750270 2.395778 3.689402 6.319107 2.575165 2.905308 0.000000 5.628792 3.693548 2.410178 6.605439 2.962799 2.548729 1.422158 0.000000 3.249886 1.269431 4.253658 5.025961 1.507861 2.539470 1.500470 2.558751 0.000000 5.425118 4.245353 1.276976 5.720406 2.568379 1.486244 2.528351 1.490578 2.976687 0.000000 1.825951 2.972511 4.854352 2.453392 1.416021 2.443802 3.899516 4.377553 2.572628 3.832946 0.000000 4.628852 4.908955 2.802637 3.710253 2.473742 1.417866 4.322379 3.828733 3.843655 2.479000 2.806811 0.000000 2.749995 4.406126 5.080613 1.379756 2.499134 2.856873 5.072269 5.252911 3.896921 4.340953 1.434949 2.449212 0.000000 5.574595 2.802827 4.862090 7.526736 3.864963 4.323093 1.417873 2.452897 2.506433 3.822697 5.074260 5.740252 6.351205 0.000000 7.011036 4.854201 2.848259 7.994959 4.379063 3.845905 2.458459 1.416284 3.849136 2.511746 5.793552 4.989777 6.631371 2.828284 0.000000 4.089311 5.191116 4.197051 2.440659 2.864603 2.452920 5.214698 5.000336 4.371811 3.779647 2.452732 1.394495 1.427423 6.604081 6.260058 0.000000 6.961240 4.211637 5.088803 8.764039 5.026949 5.188155 2.451876 2.828526 3.809098 4.319061 6.329538 6.565024 7.523940 1.408945 2.447885 7.595271 0.000000 7.585599 5.062184 4.256475 8.970657 5.235271 4.997380 2.835850 2.448684 4.335784 3.807735 6.633124 6.250995 7.645314 2.449921 1.408862 7.448832 1.418570 0.000000 5.723045 5.838670 2.408497 4.610018 3.447571 2.152117 4.897858 4.106036 4.690959 2.622704 3.900455 1.094202 3.450040 6.293226 5.037543 2.173775 6.930527 6.396107 0.000000 5.297607 2.434750 5.812890 7.595402 4.167324 4.926129 2.160897 3.433320 2.669447 4.687138 5.168946 6.329596 6.546157 1.094380 3.922380 7.017937 2.190579 3.452459 7.007919 0.000000 7.750014 5.810000 2.493861 8.395600 4.983588 4.160056 3.436322 2.158459 4.714872 2.685137 6.365468 5.071455 7.016030 3.922385 1.094519 6.428435 3.452655 2.193168 4.880102 5.016212 0.000000 4.928852 6.269242 4.841885 2.671958 3.960487 3.447611 6.278620 5.965822 5.467701 4.648355 3.445543 2.169419 2.179149 7.677702 7.158498 1.095903 8.629727 8.403990 2.521853 8.111580 7.214332 0.000000 7.698511 4.861200 6.161880 9.693609 5.996742 6.255049 3.443457 3.923806 4.679413 5.414333 7.243193 7.642870 8.494313 2.173696 3.439490 8.639953 1.095280 2.182681 8.025056 2.529002 4.361728 9.686699 0.000000 8.680748 6.132233 4.918145 10.022723 6.304521 5.973438 3.931155 3.441632 5.431001 4.685357 7.709327 7.161140 8.684058 3.441142 2.175118 8.410934 2.182941 1.095309 7.196021 4.360161 2.535249 9.328329 2.513090 0.000000 3.954583 6.276887 6.833857 1.016150 4.582856 4.832778 7.157867 7.309191 5.934127 6.283847 3.375557 4.036245 2.088769 8.416375 8.665034 2.650580 9.609732 9.721012 4.768632 8.543485 8.967708 2.445594 10.570221 10.748837 0.000000 2.452016 5.138306 7.138353 1.018689 4.066694 4.827560 6.529656 7.016600 5.122910 6.306059 2.656178 4.529947 2.084650 7.617643 8.429349 3.362553 8.928578 9.288262 5.498646 7.539056 8.935594 3.687062 9.789692 10.365484 1.757285 0.000000 C14H8ClNO2 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 0 0 0 249.60829999999987 AuxInfo=1/0/N:18,17,15,14,12,16,8,7,6,13,5,11,10,9,1,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:26ClO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;;s7;s2s5s7;s3s6s8;s1s5;s6;s4s11;s7;s8;s12s13;s14;s15s17;s12;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7302151 0.2803860 0.2025944 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= 8256 NPrTT= 42596 LenC2= 7354 LenP2D= 24487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.47D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1202.22745716918 -1201.35290224672 0.874554922457 -1202.07850340632 -0.725601159595 -1200.64271381850 1.435789587815 -1202.47690877929 -1.834194960788 -1202.47820762740 -0.001298848112 -1202.53742764295 -0.059220015548 -1202.53930098569 -0.001873342735 -1202.53970360365 -0.000402617960 -1202.53978673049 -0.000083126840 -1202.53979549044 -0.000008759955 -1202.53979573784 -0.000000247402 -1202.53978833358 0.000007404259 -1202.53979635125 -0.000008017669 -1202.53979653615 -0.000000184896 -1202.53979659944 -0.000000063290 -1202.53979661839 -0.000000018946 -1202.53979661995 -0.000000001559 -1202.53979662001 -0.000000000068 -1202.53979662005 -0.000000000037 -1202.53979662005 0.000000000001 -1202.53979662 21 1.197638891596e+03 -5.446063288297e+03 1.734927323353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 939524096 MDV= 720753362 LenX= 720753362 LenY= 720711305 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939906. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.12D-14 1.23D-09 XBig12= 1.24D+03 2.15D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.12D-14 1.23D-09 XBig12= 2.46D+02 3.15D+00. 78 vectors produced by pass 2 Test12= 1.12D-14 1.23D-09 XBig12= 1.23D+00 1.21D-01. 78 vectors produced by pass 3 Test12= 1.12D-14 1.23D-09 XBig12= 1.03D-03 3.21D-03. 74 vectors produced by pass 4 Test12= 1.12D-14 1.23D-09 XBig12= 3.66D-07 6.66D-05. 21 vectors produced by pass 5 Test12= 1.12D-14 1.23D-09 XBig12= 3.75D-11 6.02D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.23D-09 XBig12= 7.05D-15 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.439 0.501 202.961 -0.001 0.008 64.136 650.947 83.622 552.904 -0.010 0.041 96.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1660.700S 2017-05-30T19:54:54.000+02:00 -100.71763 -18.76211 -18.75356 -14.03952 -10.00289 -9.99151 -9.99076 -9.98468 -9.95143 -9.93401 -9.93249 -9.93217 -9.93186 -9.92681 -9.92627 -9.92612 -9.92169 -9.92130 -9.19655 -7.02234 -7.00878 -7.00792 -0.95804 -0.94624 -0.88197 -0.81119 -0.80014 -0.77908 -0.73125 -0.69910 -0.69518 -0.68623 -0.62327 -0.60397 -0.58587 -0.55587 -0.52920 -0.51493 -0.50511 -0.48957 -0.46466 -0.43848 -0.43324 -0.42857 -0.40272 -0.40223 -0.39930 -0.39269 -0.37694 -0.37397 -0.37279 -0.36158 -0.35508 -0.33641 -0.32941 -0.32793 -0.31320 -0.30374 -0.28957 -0.28582 -0.24843 -0.24358 -0.24094 -0.21403 -0.20503 -0.20430 -0.13473 -0.09174 -0.05763 -0.04707 -0.03058 0.00321 0.00887 0.04491 0.08355 0.09209 0.09799 0.11063 0.12280 0.12420 0.13895 0.14453 0.14918 0.15826 0.17186 0.17779 0.19433 0.20116 0.20813 0.20876 0.22782 0.23459 0.24077 0.25193 0.26476 0.26536 0.26928 0.28070 0.28458 0.29386 0.29958 0.30570 0.32104 0.32663 0.33203 0.34360 0.34712 0.34773 0.35834 0.36134 0.36526 0.36597 0.36745 0.37306 0.37880 0.38306 0.38738 0.40038 0.40485 0.41898 0.42153 0.42522 0.45395 0.46068 0.47355 0.48113 0.49202 0.49873 0.50940 0.51529 0.51765 0.52718 0.54879 0.55733 0.55979 0.58725 0.60346 0.60609 0.62931 0.64277 0.65616 0.67065 0.68040 0.70394 0.71497 0.73851 0.76403 0.76886 0.78685 0.79679 0.81979 0.82961 0.84974 0.86022 0.89882 0.90833 0.91627 0.93191 0.95014 0.97419 0.98526 0.99987 1.01706 1.03718 1.04104 1.05457 1.11504 1.12525 1.13435 1.14683 1.17196 1.19117 1.21689 1.22298 1.25353 1.27066 1.31700 1.39743 1.44019 1.47224 1.65176 1.72775 5.86884 5.90447 5.95782 8.87427 22.21328 22.42511 22.49321 22.55321 22.56695 22.57236 22.60352 22.64428 22.68637 22.70026 22.71656 22.71934 22.77737 22.77988 31.46553 41.53534 41.56677 217.78671 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 24 25 26 Cl O O N C C C C C C C C C C C C C C H H H H H H H H 0.000959 -0.176069 -0.211263 -0.671728 0.394321 0.248270 0.250593 0.283537 -0.177092 -0.222661 -0.529759 -0.396660 0.606536 -0.372937 -0.373799 -0.433088 -0.228439 -0.226932 0.292947 0.290968 0.290861 0.236439 0.239156 0.239255 0.321215 0.325372 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 16 17 18 Cl O O N C C C C C C C C C C C C C C 0.000959 -0.176069 -0.211263 -0.025141 0.394321 0.248270 0.250593 0.283537 -0.177092 -0.222661 -0.529759 -0.103714 0.606536 -0.081969 -0.082938 -0.196649 0.010717 0.012323 0.00000 -1.09862447e+00 3.29171719e-01 1.74837584e-03 3.07439088e+02 5.01092104e-01 2.02961041e+02 -5.93631550e-04 8.30429066e-03 6.41355860e+01 -0.0029 -0.0027 -0.0026 5.5312 12.7053 14.1249 33.2433 55.8830 106.6031 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 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|A|A|A|A|A|A|A|A|A 33.0504 55.8528 106.6015 124.2574 167.3021 171.3888 240.5964 263.1318 293.6469 305.2744 328.3794 338.4979 381.8683 414.9206 429.8675 441.7591 454.9413 463.2782 478.0808 493.3691 530.2841 572.8528 580.5332 639.5248 664.3800 679.2944 727.6845 738.9380 741.7330 746.3185 806.7719 842.8603 855.8819 872.4184 933.4583 938.1887 988.4139 994.8101 999.5299 1015.4811 1034.9064 1068.7000 1089.3422 1100.4989 1167.7487 1169.8395 1190.3759 1232.5803 1272.3526 1312.1573 1350.5780 1373.8935 1399.9328 1416.5032 1440.3989 1470.7985 1478.8573 1522.4353 1547.1097 1557.2589 1597.4529 1599.9276 1614.3843 1636.8507 3134.3867 3135.5016 3151.1953 3162.7559 3165.3219 3171.5559 3534.8661 3685.8067 9.1039 8.8373 5.1668 5.1786 6.4081 7.9240 5.4745 8.2051 5.9009 5.1799 11.8624 7.1057 11.8565 3.4037 8.8769 2.9642 1.3175 6.5122 5.2626 4.1516 1.2433 3.6381 6.0619 6.9612 7.3519 3.9767 2.4999 8.1883 4.9342 7.5065 1.7257 1.8401 6.7102 2.2417 6.8480 1.9371 3.2040 1.3711 1.3983 1.3632 1.8788 2.1667 2.9836 2.2785 1.3561 1.1000 2.2622 2.2245 2.0913 2.4224 3.4973 5.0029 9.6990 8.2322 2.6200 2.7004 5.0494 8.0444 9.9605 6.2257 7.6731 3.9914 3.1210 1.8728 1.0895 1.0863 1.0903 1.0945 1.0956 1.1001 1.0462 1.1028 0.0059 0.0162 0.0346 0.0471 0.1057 0.1371 0.1867 0.3347 0.2998 0.2844 0.7537 0.4797 1.0187 0.3452 0.9664 0.3408 0.1607 0.8235 0.7087 0.5954 0.2060 0.7034 1.2037 1.6775 1.9120 1.0811 0.7799 2.6343 1.5994 2.4634 0.6618 0.7702 2.8961 1.0053 3.5156 1.0045 1.8443 0.7995 0.8231 0.8282 1.1856 1.4580 2.0860 1.6259 1.0896 0.8869 1.8887 1.9912 1.9948 2.4573 3.7586 5.5639 11.1993 9.7320 3.2027 3.4418 6.5064 10.9856 14.0467 8.8952 11.5366 6.0198 4.7925 2.9564 6.3065 6.2922 6.3790 6.4506 6.4674 6.5194 7.7020 8.8270 6.8742 2.9742 0.0434 0.1007 0.1127 3.0917 2.0036 1.2986 0.7731 8.8652 1.7317 1.6491 20.1531 0.3322 1.4225 31.4529 58.4731 0.6679 1.8965 3.9247 182.6984 11.7894 6.2861 11.4643 1.8929 0.9135 76.7433 25.6702 0.1586 22.5302 16.1397 55.8039 5.5018 6.2846 19.9025 0.1556 30.4719 0.0074 5.3827 0.0103 4.7701 11.9453 29.6357 48.8057 31.0984 12.8293 6.4710 41.7584 164.5390 269.6257 425.3776 0.4771 0.9278 20.4896 2.2554 19.4063 26.8129 134.0036 105.9334 112.7552 3.9951 11.5941 13.7248 398.4463 12.6715 4.3379 7.1127 1.6298 9.8134 29.6696 144.9357 47.5779 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.51 0.00 0.00 0.16 0.00 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 -0.27 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 -0.30 0.00 0.00 -0.39 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.00 0.29 0.00 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