Gaussian 09 GINC-KIMIK2030 CBGUSER 000227603 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 223.5941999999999 0 1 AuxInfo=1/0/N:14,16,11,9,13,8,12,15,7,5,10,6,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:27ClO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s3s5;s4;s5s7;s6;s1s5;s7s9;s3;s10s12;s12;s2s4;s15;s8;s9;s11;s13;s4;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19762.inp" -scrdir="/scratch/" chk=000227603.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 000227603 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 14 14 14 15 16 16 16 10 15 6 12 7 15 21 6 8 10 9 8 11 17 11 18 13 19 13 14 20 22 23 24 16 25 26 27 1.7239 1.2131 1.3899 1.3338 1.4301 1.4164 1.0229 1.426 1.4206 1.4317 1.4348 1.3873 1.4345 1.0888 1.3678 1.0936 1.3684 1.0991 1.4422 1.4927 1.0883 1.1037 1.0993 1.0993 1.5029 1.0982 1.1044 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 6 7 7 15 6 6 8 3 3 5 4 4 8 5 5 7 6 6 11 1 1 5 7 7 9 3 3 13 10 10 12 12 12 12 22 22 23 2 2 4 15 15 15 25 25 26 3 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 14 14 14 15 15 15 16 16 16 16 16 16 12 15 21 21 8 10 10 5 9 9 8 11 11 7 17 17 11 18 18 5 13 13 9 19 19 13 14 14 12 20 20 22 23 24 23 24 24 4 16 16 25 26 27 26 27 27 118.96 126.544 115.2362 118.2198 119.5954 116.0994 124.3051 122.6067 118.1411 119.2522 117.8175 121.5044 120.6781 119.8577 118.931 121.2113 120.4936 118.0098 121.4966 119.1074 119.2844 121.6082 120.123 119.2204 120.6566 122.361 118.3695 119.2695 118.3647 122.1431 119.4922 111.8096 111.3572 111.3569 107.0806 107.0804 107.9202 122.6035 123.9206 113.4759 112.6911 109.6239 112.6919 106.6829 108.124 106.6822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 15 15 21 21 7 7 21 21 8 8 10 10 6 6 10 10 6 6 8 8 3 3 5 5 4 4 11 11 4 4 8 8 6 6 18 18 1 1 5 5 3 3 14 14 3 3 3 13 13 13 2 2 2 4 4 4 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 6 12 12 7 7 7 7 15 15 15 15 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 5 9 13 14 8 11 8 11 2 16 2 16 3 9 3 9 7 17 7 17 1 13 1 13 11 18 11 18 5 17 5 17 9 19 9 19 7 19 7 19 12 20 12 20 10 20 10 20 22 23 24 22 23 24 25 26 27 25 26 27 0.0006 -179.9992 -0.0001 179.9999 -179.9358 0.0694 0.0497 -179.9452 -0.0108 179.991 -179.9958 0.006 179.9996 -0.0006 -0.0007 179.9991 -0.0015 179.998 179.9988 -0.0016 -179.9998 0.0003 -0.0001 -180.0 -179.9987 0.0013 0.0015 -179.9984 -179.9921 0.0083 0.0028 -179.9968 179.9928 -0.0108 -0.0019 179.9945 -0.0003 -179.9966 179.9997 0.0034 -179.9998 0.0004 0.0 -179.9997 -0.0002 179.9996 179.9997 -0.0005 0.0019 119.7485 -119.7444 -179.9981 -60.2514 60.2557 118.6437 -0.0045 -118.6524 -61.3581 179.9936 61.3458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6602 LenP2D= 21789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.50D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00727 0.00862 0.01031 0.01294 0.01385 0.01413 0.01475 0.01677 0.01704 0.01719 0.01759 0.01879 0.01899 0.01984 0.02014 0.02063 0.02100 0.02131 0.02214 0.02266 0.07120 0.07287 0.07422 0.07485 0.14351 0.15236 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16068 0.16087 0.17691 0.22284 0.23196 0.23649 0.23997 0.24587 0.24899 0.25000 0.25000 0.25075 0.25119 0.28855 0.31638 0.33174 0.33242 0.33324 0.33618 0.33761 0.33817 0.33877 0.34027 0.34404 0.34978 0.35019 0.35828 0.37312 0.38373 0.39137 0.40057 0.40774 0.42045 0.42417 0.43875 0.45798 0.46681 0.50008 0.51668 0.55154 0.56890 0.90594 RFO step: Lambda=-1.33830576D-06. 1 2 0.00095603 0.00000066 0.00000058 0.00000023 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 A46 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 3.45622 2.38938 2.62234 2.54920 2.68610 2.64937 1.93386 2.74814 2.68783 2.70815 2.70232 2.65575 2.71722 2.07224 2.63317 2.06740 2.62130 2.06171 2.72562 2.86116 2.06594 2.07948 2.09039 2.09039 2.88970 2.08980 2.07666 2.08980 2.06846 2.25552 2.00959 2.01808 2.08972 2.00996 2.18350 2.15655 2.06738 2.05926 2.05403 2.13415 2.09500 2.10619 2.07166 2.10533 2.12774 2.04486 2.11058 2.08576 2.07549 2.12194 2.08846 2.07390 2.12082 2.13366 2.05950 2.09003 2.07581 2.11577 2.09160 1.91092 1.94101 1.94102 1.89946 1.89945 1.87085 2.16092 2.14293 1.97933 1.94198 1.89447 1.94199 1.89850 1.88755 1.89850 0.00002 -3.14158 -0.00001 -3.14159 3.14159 0.00001 0.00004 -3.14154 -0.00004 -3.14149 3.14151 0.00006 3.14156 -0.00002 -0.00002 3.14158 0.00001 3.14159 3.14158 -0.00002 3.14156 0.00000 -0.00002 -3.14158 -3.14157 0.00002 0.00002 -3.14158 -3.14156 0.00004 0.00002 -3.14157 3.14156 -0.00002 -0.00002 3.14158 0.00000 3.14158 -3.14158 0.00000 -3.14154 0.00003 0.00002 3.14159 -0.00002 -3.14159 3.14157 -0.00001 0.00008 2.09982 -2.09965 -3.14150 -1.04176 1.04196 2.08839 -0.00010 -2.08861 -1.05334 3.14135 1.05284 0.00017 -0.00047 -0.00026 -0.00007 0.00018 0.00000 -0.00003 0.00014 0.00011 -0.00014 0.00012 -0.00006 0.00005 0.00003 -0.00006 -0.00002 0.00005 0.00003 0.00019 -0.00013 -0.00003 0.00002 0.00004 0.00004 -0.00009 0.00002 0.00008 0.00002 0.00009 -0.00014 -0.00004 0.00018 -0.00001 -0.00007 0.00008 0.00003 -0.00004 0.00001 0.00005 -0.00011 0.00006 -0.00005 -0.00002 0.00007 -0.00006 0.00003 0.00003 -0.00005 -0.00004 0.00009 0.00005 -0.00006 0.00001 -0.00006 0.00000 0.00006 -0.00009 0.00003 0.00006 0.00003 0.00004 0.00004 -0.00006 -0.00006 0.00000 -0.00011 0.00008 0.00003 0.00014 -0.00001 0.00014 -0.00009 -0.00010 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00048 -0.00010 -0.00014 0.00002 0.00019 -0.00029 0.00000 0.00018 -0.00001 -0.00041 0.00011 -0.00026 -0.00002 -0.00017 -0.00031 0.00000 -0.00028 0.00004 -0.00002 -0.00003 -0.00021 -0.00006 -0.00011 -0.00011 -0.00033 -0.00010 -0.00008 -0.00010 0.00044 -0.00045 -0.00010 0.00055 0.00004 -0.00053 0.00049 -0.00016 0.00023 -0.00007 0.00003 -0.00008 0.00005 -0.00007 0.00003 0.00004 -0.00009 0.00021 -0.00011 -0.00035 -0.00060 0.00095 0.00015 -0.00019 0.00005 -0.00022 -0.00014 0.00036 -0.00048 0.00024 0.00025 0.00019 0.00004 0.00004 -0.00018 -0.00018 0.00008 -0.00006 -0.00044 0.00050 0.00033 -0.00033 0.00033 -0.00016 -0.00002 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00008 0.00000 -0.00007 0.00008 -0.00020 0.00001 0.00022 -0.00024 -0.00002 0.00019 0.00034 -0.00045 -0.00056 -0.00015 0.00044 0.00024 -0.00008 0.00026 0.00024 -0.00017 0.00022 0.00001 0.00020 0.00020 0.00005 -0.00005 0.00027 0.00005 0.00054 -0.00046 0.00005 0.00013 0.00019 0.00019 -0.00014 0.00014 0.00035 0.00013 0.00004 0.00004 -0.00054 0.00050 0.00000 0.00002 -0.00002 0.00018 -0.00031 0.00012 -0.00005 -0.00009 0.00014 -0.00016 -0.00025 0.00040 -0.00021 0.00000 0.00021 -0.00003 0.00016 -0.00013 0.00010 -0.00020 0.00010 -0.00005 0.00003 0.00002 -0.00006 -0.00010 0.00016 -0.00008 0.00029 0.00029 -0.00036 -0.00036 0.00020 -0.00018 0.00045 -0.00026 0.00077 0.00001 0.00074 -0.00060 -0.00040 -0.00059 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00003 0.00029 -0.00035 0.00034 -0.00031 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00031 0.00033 0.00001 -0.00030 0.00033 -0.00059 -0.00033 -0.00006 0.00005 0.00031 0.00057 0.00082 -0.00055 -0.00070 -0.00013 0.00064 -0.00006 -0.00007 0.00044 0.00023 -0.00058 0.00033 -0.00025 0.00019 0.00003 -0.00026 -0.00005 -0.00001 0.00009 0.00052 -0.00049 -0.00016 0.00007 0.00008 0.00008 -0.00047 0.00003 0.00027 0.00003 0.00047 -0.00041 -0.00064 0.00105 0.00004 -0.00051 0.00047 0.00002 -0.00008 0.00006 -0.00002 -0.00017 0.00019 -0.00023 -0.00022 0.00045 -0.00030 0.00021 0.00009 -0.00038 -0.00044 0.00083 0.00025 -0.00039 0.00014 -0.00027 -0.00011 0.00038 -0.00054 0.00013 0.00041 0.00011 0.00033 0.00033 -0.00054 -0.00054 0.00028 -0.00025 0.00001 0.00024 0.00110 -0.00032 0.00107 -0.00076 -0.00042 -0.00075 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 0.00029 -0.00031 0.00033 -0.00028 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00038 0.00041 0.00001 -0.00038 0.00041 -0.00079 -0.00032 0.00016 -0.00019 0.00028 0.00076 3.45704 2.38883 2.62164 2.54907 2.68674 2.64932 1.93379 2.74857 2.68806 2.70757 2.70265 2.65550 2.71741 2.07228 2.63291 2.06735 2.62129 2.06180 2.72614 2.86067 2.06578 2.07956 2.09047 2.09048 2.88922 2.08983 2.07693 2.08982 2.06893 2.25511 2.00895 2.01912 2.08976 2.00945 2.18397 2.15657 2.06730 2.05931 2.05402 2.13398 2.09519 2.10596 2.07145 2.10578 2.12744 2.04507 2.11068 2.08538 2.07504 2.12276 2.08871 2.07351 2.12097 2.13338 2.05939 2.09041 2.07527 2.11590 2.09201 1.91103 1.94134 1.94135 1.89892 1.89891 1.87113 2.16067 2.14294 1.97957 1.94308 1.89415 1.94306 1.89774 1.88713 1.89775 0.00001 -3.14158 0.00000 -3.14158 3.14157 0.00000 -0.00001 -3.14158 0.00026 3.14138 -3.14135 -0.00022 3.14157 -0.00001 -0.00001 3.14159 0.00000 -3.14159 3.14158 -0.00001 3.14156 -0.00001 -0.00003 -3.14159 -3.14157 0.00002 0.00002 -3.14158 -3.14155 0.00003 0.00002 -3.14158 3.14155 -0.00003 -0.00002 3.14158 0.00000 3.14158 -3.14159 -0.00001 -3.14154 0.00003 0.00002 3.14159 -0.00001 -3.14159 3.14156 -0.00001 0.00009 2.09944 -2.09924 -3.14148 -1.04214 1.04237 2.08760 -0.00042 -2.08845 -1.05353 -3.14156 1.05360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000475 0.000075 0.004239 0.000956 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342911e-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 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 14 14 14 15 16 16 16 10 15 6 12 7 15 21 6 8 10 9 8 11 17 11 18 13 19 13 14 20 22 23 24 16 25 26 27 1.829 1.2644 1.3877 1.349 1.4214 1.402 1.0234 1.4543 1.4223 1.4331 1.43 1.4054 1.4379 1.0966 1.3934 1.094 1.3871 1.091 1.4423 1.5141 1.0932 1.1004 1.1062 1.1062 1.5292 1.1059 1.0989 1.1059 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A46 6 7 7 15 6 6 8 3 3 5 4 4 8 5 5 7 6 6 11 1 1 5 7 7 9 3 3 13 10 10 12 12 12 12 22 22 23 2 2 4 15 15 15 25 25 26 3 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 14 14 14 15 15 15 16 16 16 16 16 16 12 15 21 21 8 10 10 5 9 9 8 11 11 7 17 17 11 18 18 5 13 13 9 19 19 13 14 14 12 20 20 22 23 24 23 24 24 4 16 16 25 26 27 26 27 27 118.5138 129.2316 115.1412 115.6272 119.7323 115.1624 125.1053 123.5611 118.4521 117.9868 117.6875 122.2777 120.0348 120.6758 118.6976 120.6267 121.9105 117.1621 120.9274 119.5054 118.9165 121.5781 119.6598 118.8259 121.5142 122.2494 118.0004 119.7501 118.9352 121.2247 119.8401 109.4876 111.2117 111.2122 108.831 108.8306 107.1918 123.8116 122.781 113.4074 111.2672 108.5452 111.2679 108.7759 108.1487 108.7762 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 12 12 6 6 15 15 21 21 7 7 21 21 8 8 10 10 6 6 10 10 6 6 8 8 3 3 5 5 4 4 11 11 4 4 8 8 6 6 18 18 1 1 5 5 3 3 14 14 3 3 3 13 13 13 2 2 2 4 4 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 6 6 12 12 7 7 7 7 15 15 15 15 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 5 9 13 14 8 11 8 11 2 16 2 16 3 9 3 9 7 17 7 17 1 13 1 13 11 18 11 18 5 17 5 17 9 19 9 19 7 19 7 19 12 20 12 20 10 20 10 20 22 23 24 22 23 24 25 26 27 25 26 0.0013 -179.9991 -0.0003 -179.9997 179.9999 0.0007 0.0024 -179.9968 -0.0021 180.0061 -180.0046 0.0036 179.9982 -0.0013 -0.001 179.9994 0.0003 -180.0002 179.9995 -0.0011 179.998 -0.0003 -0.0012 -179.9995 -179.9985 0.001 0.001 -179.9994 -179.9983 0.0023 0.0009 -179.9985 179.998 -0.0013 -0.0012 179.9995 0.0002 179.9995 -179.9994 -0.0001 -179.9971 0.0017 0.0012 180.0 -0.0009 -179.9997 179.9985 -0.0004 0.0047 120.3107 -120.3009 -179.9946 -59.6887 59.6997 119.656 -0.0059 -119.6685 -60.3521 -180.014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 223.5941999999999 AuxInfo=1/0/N:14,16,11,9,13,8,12,15,7,5,10,6,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:27ClO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s3s5;s4;s5s7;s6;s1s5;s7s9;s3;s10s12;s12;s2s4;s15;s8;s9;s11;s13;s4;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.358735 0.000000 4.531097 6.473170 0.000000 5.273926 2.308569 5.634966 0.000000 2.724554 5.279663 2.470120 3.723218 0.000000 4.020354 5.209356 1.389889 4.245609 1.426038 0.000000 4.475866 2.924337 4.204945 1.430068 2.430041 2.815782 0.000000 3.088961 4.293675 3.750189 2.412782 1.420574 2.460200 1.387345 0.000000 5.192717 4.103731 2.423122 3.741393 2.468166 1.434790 2.428578 2.828785 0.000000 1.723942 6.670339 2.807226 4.934729 1.431740 2.424849 3.769384 2.522006 3.747056 0.000000 5.373306 2.795358 3.678734 2.499365 2.826469 2.433354 1.434484 2.452193 1.367798 4.255302 0.000000 4.009855 7.554604 1.333760 6.412788 2.804352 2.346465 5.014896 4.222947 3.643154 2.413999 4.778110 0.000000 2.674364 7.681452 2.432670 6.148803 2.444578 2.778666 4.873500 3.764313 4.213369 1.368378 5.055750 1.442168 0.000000 5.204345 8.890957 2.428837 7.877654 4.297098 3.711539 6.466443 5.715478 4.850101 3.774327 6.095852 1.492748 2.532435 0.000000 6.687477 1.213095 6.584422 1.416416 4.967413 5.228430 2.542350 3.758268 4.390778 6.261706 3.024266 7.515238 7.411984 8.935144 0.000000 7.484440 2.401097 7.986317 2.441537 6.164535 6.608939 3.821738 4.829950 5.867586 7.345090 4.507155 8.835633 8.584634 10.287043 1.502935 0.000000 2.658705 4.833674 4.631686 2.640082 2.167969 3.440910 2.162368 1.088830 3.917602 2.763795 3.447904 4.879491 4.124409 6.355392 4.056195 4.835432 0.000000 6.150535 4.555242 2.616866 4.646681 3.446732 2.174488 3.434186 3.922102 1.093616 4.598359 2.151713 3.947416 4.817004 4.897604 5.077761 6.579954 5.010855 0.000000 6.437976 2.055771 4.569077 2.730727 3.925260 3.437440 2.192021 3.436426 2.147518 5.354361 1.099059 5.753720 6.128856 6.997165 2.695886 4.184972 4.344143 2.499589 0.000000 2.850707 8.717305 3.398058 7.081903 3.443965 3.865914 5.866044 4.671333 5.300299 2.154374 6.129750 2.193046 1.088258 2.730917 8.388047 9.498535 4.859493 5.875761 7.208585 0.000000 4.944923 3.196969 6.135169 1.022919 3.949026 4.759928 2.082986 2.531651 4.510058 4.950782 3.384928 6.741866 6.260111 8.231839 2.103049 2.543979 2.311137 5.491060 3.738064 7.096192 0.000000 6.125876 8.912804 2.540898 8.175347 4.818523 3.929738 6.745464 6.196740 4.809166 4.574056 6.143315 2.161149 3.465820 1.103672 9.105127 10.521975 6.963143 4.608205 6.925778 3.807971 8.648204 0.000000 5.391918 9.511068 3.162700 8.418203 4.807137 4.359621 7.031338 6.207740 5.529745 4.129528 6.736397 2.152193 2.846619 1.099286 9.511938 10.832236 6.767316 5.609132 7.653618 2.784005 8.718478 1.771787 0.000000 5.391951 9.510631 3.162673 8.418235 4.807137 4.359599 7.031333 6.207739 5.529707 4.129546 6.736371 2.152190 2.846645 1.099287 9.511730 10.832114 6.767317 5.609074 7.653570 2.784049 8.718699 1.771785 1.777782 0.000000 7.431880 3.129914 8.297253 2.767103 6.352888 6.919001 4.143354 4.988367 6.295144 7.442529 4.972328 9.067378 8.716853 10.531972 2.176794 1.098247 4.851116 7.064162 4.763457 9.582500 2.617336 10.826943 11.122085 10.979007 0.000000 8.544560 2.551015 8.719734 3.378916 7.071382 7.369970 4.665590 5.791691 6.473333 8.313578 5.108553 9.657300 9.511276 11.078035 2.143208 1.104378 5.887583 7.054945 4.568766 10.459173 3.623188 11.231315 11.647151 11.646898 1.766966 0.000000 7.432813 3.129968 8.297265 2.767026 6.353244 6.919027 4.143370 4.988808 6.294838 7.443110 4.971928 9.067606 8.717343 10.532157 2.176807 1.098251 4.851912 7.063672 4.762723 9.583109 2.617257 10.826952 10.979291 11.122313 1.778399 1.766962 0.000000 0.9231303 0.2524989 0.1987647 -9.97497 -9.96547 -9.95020 -9.94379 -9.93390 -9.92057 -9.91663 -9.91072 -9.90830 -9.90649 -9.88980 -9.20161 -7.02672 -7.01366 -7.01292 -0.99235 -0.87905 -0.87073 -0.83265 -0.78175 -0.72176 -0.71415 -0.69388 -0.67923 -0.64467 -0.59449 -0.57306 -0.55415 -0.53212 -0.49934 -0.48304 -0.46283 -0.44759 -0.43012 -0.42390 -0.40125 -0.40033 -0.39871 -0.39067 -0.38038 -0.37186 -0.36726 -0.35830 -0.35531 -0.34258 -0.33559 -0.33102 -0.31916 -0.31263 -0.28453 -0.26782 -0.25793 -0.22629 -0.21956 -0.20404 -0.19919 -0.08432 -0.05787 -0.02765 -0.01522 0.01295 0.04104 0.04321 0.08914 0.09733 0.10409 0.12260 0.12639 0.12840 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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 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 -100.72033 -18.75196 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22404 0.97450 1.00941 1.08875 0.92209 1.80347 1.78351 1.80204 0.22680 0.22826 0.22750 0.93745 0.68532 0.91317 0.94714 0.53485 0.95475 1.13242 0.85927 0.97073 0.83867 1.33241 1.07366 1.01392 0.43177 0.19329 0.37150 1.15974 0.83028 0.88715 0.75051 0.92845 1.16414 0.84039 -0.11628 0.29066 0.28219 1.15917 0.83111 0.82247 0.75972 0.96371 0.97922 1.16838 0.11611 0.18098 0.49430 1.17428 0.81378 0.75380 0.37270 0.91920 0.91710 0.80137 -0.25766 -0.21692 0.20327 1.17435 0.81380 0.76311 0.41154 0.88864 0.91307 0.78997 0.08034 0.09912 0.21731 1.17439 0.81400 0.76556 0.31546 0.83386 0.94190 0.79851 -0.10306 -0.25182 0.19483 1.17424 0.81399 0.73924 0.58620 0.91195 0.93901 0.81155 0.15448 0.19637 0.26619 1.17438 0.81395 0.75475 0.55790 0.92605 0.95072 0.74342 0.01600 0.17355 0.22738 1.17437 0.81379 0.75017 0.65542 0.97888 0.79242 0.82734 0.03230 -0.05786 0.25829 1.17433 0.81401 0.75185 0.56786 0.97437 0.90725 0.75462 0.08652 0.06963 0.23057 1.17442 0.81405 0.77219 0.35051 0.91036 0.89714 0.75112 -0.10852 0.08260 0.21311 1.17431 0.81398 0.74898 0.51935 0.93290 0.92225 0.78823 0.10158 0.07918 0.22939 1.17416 0.81429 0.72589 0.71731 0.88749 0.93791 0.92518 0.16053 0.25254 0.20376 1.17452 0.81414 0.79610 0.21649 0.88420 0.87966 0.73726 0.06853 0.04375 0.15049 1.17415 0.81429 0.72481 0.72156 0.89907 0.92796 0.93140 0.18900 0.23112 0.20678 0.51486 0.24007 0.51156 0.22148 0.50031 0.18310 0.51309 0.22669 0.49717 0.19334 0.50584 0.23710 0.50954 0.25978 0.50954 0.25978 0.50722 0.24871 0.50317 0.23014 0.50721 0.24872 0.6042 3.8366 -0.0021 3.8839 -82.6959 -101.3125 -102.4060 13.0234 0.0022 0.0001 12.7756 -5.8411 -6.9346 13.0234 0.0022 0.0001 17.1168 -63.3608 0.0940 25.3857 42.7666 -0.0179 14.4037 -21.2034 0.0473 -0.0107 -4704.7364 -1422.5540 -119.5793 303.6107 -0.7692 84.1641 0.8787 -0.8143 1.0011 -1162.2293 -899.3681 -270.6033 0.3855 -0.2639 22.3712 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 0 223.5941999999999 AuxInfo=1/0/N:14,16,11,9,13,8,12,15,7,5,10,6,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:27ClO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s3s5;s4;s5s7;s6;s1s5;s7s9;s3;s10s12;s12;s2s4;s15;s8;s9;s11;s13;s4;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.529044 0.000000 4.662797 6.624873 0.000000 5.350450 2.353117 5.668941 0.000000 2.824993 5.400300 2.504349 3.735306 0.000000 4.143899 5.361294 1.387684 4.281970 1.454251 0.000000 4.584507 3.004997 4.247681 1.421425 2.457170 2.861070 0.000000 3.180768 4.387579 3.779576 2.419064 1.422339 2.487884 1.405362 0.000000 5.297138 4.255654 2.421036 3.761994 2.472152 1.430007 2.447873 2.830849 0.000000 1.828952 6.790055 2.834224 4.953045 1.433092 2.437382 3.801559 2.534014 3.745824 0.000000 5.489591 2.914594 3.710762 2.504181 2.850793 2.468413 1.437893 2.462816 1.393414 4.280452 0.000000 4.124909 7.711299 1.348981 6.452077 2.835718 2.352159 5.065104 4.255310 3.650548 2.437300 4.819280 0.000000 2.778967 7.819756 2.444695 6.180573 2.461674 2.781058 4.916853 3.790222 4.211064 1.387132 5.087628 1.442334 0.000000 5.331146 9.068217 2.455583 7.936878 4.349778 3.734259 6.535822 5.769020 4.875179 3.821001 6.154317 1.514060 2.557336 0.000000 6.752437 1.264406 6.657116 1.401987 4.997968 5.300861 2.550835 3.768165 4.468438 6.288660 3.078724 7.585251 7.459595 9.028142 0.000000 7.493368 2.455757 8.060739 2.450973 6.181018 6.682646 3.838084 4.827709 5.958772 7.348615 4.579947 8.897166 8.613517 10.373739 1.529161 0.000000 2.725006 4.906451 4.670215 2.643313 2.173350 3.475467 2.178931 1.096584 3.927406 2.781028 3.462880 4.919437 4.159436 6.417572 4.042220 4.793145 0.000000 6.256544 4.709432 2.602282 4.666956 3.452305 2.161058 3.449827 3.924637 1.094019 4.596773 2.169202 3.947350 4.809499 4.911931 5.165900 6.690725 5.021125 0.000000 6.543966 2.183575 4.592789 2.734085 3.941480 3.463074 2.184170 3.440112 2.172829 5.371463 1.091011 5.787299 6.152391 7.047740 2.770073 4.291387 4.351518 2.525983 0.000000 2.915332 8.853625 3.418752 7.111555 3.458425 3.873608 5.908816 4.694613 5.303529 2.166011 6.164316 2.201074 1.093250 2.762003 8.429693 9.514465 4.889047 5.875786 7.235279 0.000000 4.994662 3.222888 6.162356 1.023354 3.949124 4.788398 2.074535 2.529272 4.521996 4.958764 3.387376 6.772264 6.283826 8.283161 2.062499 2.498746 2.302757 5.503764 3.740313 7.116138 0.000000 6.229419 9.045949 2.519171 8.187600 4.829835 3.905642 6.766542 6.205335 4.790357 4.585143 6.154357 2.148236 3.462088 1.100415 9.158938 10.577009 6.982552 4.581053 6.930692 3.824216 8.653838 0.000000 5.507230 9.692214 3.195661 8.481040 4.860545 4.387567 7.104834 6.263642 5.561006 4.175619 6.800452 2.174393 2.871410 1.106187 9.606365 10.916795 6.830705 5.631829 7.710509 2.812346 8.772496 1.794540 0.000000 5.507363 9.692195 3.195611 8.481058 4.860569 4.387535 7.104835 6.263672 5.560942 4.175692 6.800408 2.174400 2.871493 1.106189 9.606368 10.916844 6.830760 5.631729 7.710451 2.812482 8.772549 1.794536 1.780634 0.000000 7.378319 3.180216 8.322909 2.755359 6.319338 6.945728 4.125258 4.941973 6.343741 7.392649 5.010061 9.075837 8.691529 10.564870 2.188159 1.105873 4.763024 7.134042 4.840082 9.541704 2.549953 10.830479 11.151851 11.007986 0.000000 8.556497 2.563349 8.802896 3.369581 7.090843 7.449067 4.673469 5.786621 6.573218 8.320126 5.180119 9.727720 9.545278 11.175713 2.148228 1.098920 5.842141 7.180667 4.678331 10.480697 3.568153 11.299691 11.742935 11.743007 1.792454 0.000000 7.377938 3.180289 8.322633 2.755160 6.319033 6.945465 4.125036 4.941675 6.343550 7.392307 5.009909 9.075523 8.691189 10.564550 2.188168 1.105873 4.762698 7.133884 4.840018 9.541345 2.549640 10.830166 11.007609 11.151580 1.791025 1.792457 0.000000 0.8782934 0.2479542 0.1938415 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6582 LenP2D= 21652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.72D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1107.42778829727 -1107.38163619257 0.046152104703 -1107.63068275109 -0.249046558527 -1107.65702280907 -0.026340057977 -1107.75179469175 -0.094771882677 -1107.75456530984 -0.002770618089 -1107.75502550716 -0.000460197328 -1107.75508588348 -0.000060376312 -1107.75509093029 -0.000005046812 -1107.75523366114 -0.000142730849 -1107.75523340776 0.000000253377 -1107.75523381658 -0.000000408817 -1107.75523397550 -0.000000158924 -1107.75523399304 -0.000000017544 -1107.75523399350 -0.000000000459 -1107.75523399356 -0.000000000054 -1107.75523399354 0.000000000017 -1107.75523399357 -0.000000000031 -1107.75523399 18 1.104017351938e+03 -4.819180899310e+03 1.498657152191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37724493e-01 1.50944449e+00 -8.16651205e-04 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.004666932 0.047231008 -0.000068270 0.008476422 -0.072019938 0.000036054 0.009822580 -0.010145619 0.000018849 -0.002912386 -0.005394782 -0.000000116 0.003424977 0.007805683 -0.000008785 -0.007089065 -0.016964265 0.000021842 0.018212040 0.000266093 0.000009156 -0.008380912 0.002915782 -0.000004403 -0.022102462 -0.001566037 -0.000007186 0.007616674 -0.026065161 0.000041514 0.022994586 -0.004412156 0.000017322 -0.001138805 0.007741474 -0.000010956 -0.011804536 -0.013863085 0.000014913 -0.009430204 -0.010850870 0.000012963 -0.016213018 0.066441251 -0.000027936 0.019095088 0.002859122 0.000000604 0.001474798 0.004575896 -0.000006147 -0.001151552 0.000446736 -0.000000336 -0.004789490 0.005190911 -0.000010483 -0.002232516 0.002701789 -0.000004637 0.002383802 -0.000678743 -0.000004099 0.003923803 0.001735081 -0.000000980 -0.003300879 0.003026111 0.002836907 -0.003299258 0.003016560 -0.002849021 -0.002451067 0.003539336 -0.003658676 -0.003342434 -0.001074329 -0.000000203 -0.002453118 0.003542150 0.003652109 0.072019938 0.014159282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1107.76706345634 -1107.76709173960 -0.000028283263 -1107.76708400996 0.000007729641 -1107.76709332897 -0.000009319013 -1107.76717717398 -0.000083845011 -1107.76717724886 -0.000000074880 -1107.76717716706 0.000000081801 -1107.76717738793 -0.000000220863 -1107.76717740433 -0.000000016400 -1107.76717740465 -0.000000000323 -1107.76717740475 -0.000000000104 -1107.76717740475 0.000000000000 -1107.76717740475 -0.000000000003 -1107.76717740 13 1.103331698222e+03 -4.789846533513e+03 1.484327787732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -100.717524 -18.750899 -14.056882 -14.001779 -10.021713 -9.985262 -9.972524 -9.958310 -9.951911 -9.942795 -9.928976 -9.924198 -9.915434 -9.915267 -9.915044 -9.896324 -9.196516 -7.022097 -7.008698 -7.008251 -0.964398 -0.880150 -0.875099 -0.809093 -0.780732 -0.724357 -0.716000 -0.693447 -0.678306 -0.646554 -0.598949 -0.579056 -0.555580 -0.534920 -0.502631 -0.486146 -0.460924 -0.442996 -0.429815 -0.419551 -0.403530 -0.397426 -0.397187 -0.389501 -0.380864 -0.371790 -0.368419 -0.357196 -0.353298 -0.343144 -0.342307 -0.323008 -0.322943 -0.309516 -0.283028 -0.269201 -0.261747 -0.228967 -0.216407 -0.211777 -0.203335 -0.092926 -0.066070 -0.034387 -0.029068 -0.021247 0.034592 0.035506 0.086260 0.093904 0.101311 0.116197 0.116652 0.122782 0.135768 0.142812 0.148583 0.153222 0.167778 0.168889 0.173213 0.185137 0.185762 0.190191 0.207525 0.222756 0.239873 0.240415 0.246293 0.249140 0.254760 0.258696 0.267217 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15.953133 15.953504 15.954885 15.954263 15.955386 21.398197 20.479375 20.497427 20.497460 2.460846 1.944783 1.951362 2.335856 1.697171 2.091557 1.776748 1.615266 1.576501 1.576944 1.555862 1.661223 1.603410 1.768269 1.440520 1.508529 1.474703 1.522468 1.536410 1.087667 1.332778 1.622416 0.980270 1.347572 1.566179 1.014927 1.358772 2.050242 1.227164 1.545166 1.329709 1.497932 1.571986 1.505020 2.381728 1.535467 1.798637 1.347314 2.367476 1.948329 1.595986 1.608294 1.686145 1.857018 2.719732 1.721497 1.228688 1.814607 1.359044 1.153823 1.321459 1.186340 1.910263 1.334210 1.163560 1.293197 1.219902 1.383102 1.516022 1.191663 1.626976 1.419553 1.099017 1.623106 1.596805 1.240732 1.197614 1.432617 1.218254 1.942974 1.390794 1.281485 1.576329 1.804549 1.301468 1.345282 1.504761 1.560652 1.399536 1.601556 1.384473 2.082839 1.973802 2.063740 2.036850 1.399061 2.253996 2.643179 1.485493 2.159139 1.955384 1.973914 1.505130 2.153362 2.593350 1.464788 2.235775 1.588380 2.487390 3.125039 2.964019 1.512384 2.789370 2.384158 2.127927 2.412383 2.601002 2.719839 2.734697 3.028908 2.908580 2.428791 2.239340 2.435102 2.820892 2.213754 2.651784 2.438763 2.484075 2.809147 2.611953 2.462734 2.737268 2.854219 2.890861 2.962668 2.886695 2.786043 2.840160 2.920598 2.760094 2.944107 2.532696 2.861587 2.529807 2.621121 3.114879 2.806867 3.221365 2.885470 3.040915 2.558320 2.638488 2.856225 3.128529 2.824788 3.688526 3.314334 3.942829 4.974416 16.518132 16.579095 16.512396 34.886515 57.410514 57.405545 57.409985 57.410541 57.403176 57.388423 57.409027 57.389749 57.396371 57.399103 57.395872 57.380559 80.072737 80.068126 105.846471 561.983308 1.103331698222D+03 PT941.600S Sun Jan 7 16:57:55 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H -0.006852 -0.217643 -0.017237 -0.475155 0.519090 -0.151246 0.516375 -0.593207 -0.338088 -0.225124 -0.331005 0.143013 -0.310164 -0.799050 0.234859 -0.820144 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0.39084 0.40014 0.40315 0.41065 0.41276 0.43210 0.43745 0.45365 0.47814 0.48350 0.49770 0.51298 0.52068 0.52981 0.54781 0.58126 0.58484 0.59930 0.60872 0.62742 0.64774 0.66292 0.67028 0.68173 0.69059 0.69322 0.72159 0.75885 0.77076 0.77363 0.80332 0.82335 0.83659 0.84893 0.86565 0.90696 0.92859 0.93307 0.96112 0.97773 0.98838 0.99394 1.03211 1.03955 1.04815 1.05961 1.07113 1.10294 1.12369 1.14745 1.16159 1.17434 1.21908 1.26914 1.29667 1.33387 1.33578 1.38177 1.43233 1.49734 1.66753 5.86548 5.89953 5.92087 8.84422 22.26750 22.39891 22.46870 22.51328 22.56821 22.59912 22.60562 22.62844 22.65524 22.71231 22.73850 22.77064 31.47726 31.55288 41.53108 217.75245 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 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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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22401 0.97482 1.00978 1.08952 0.92766 1.80311 1.78212 1.80221 0.22718 0.22897 0.22781 0.92868 0.66000 0.91143 0.96426 0.57939 0.97364 1.13252 0.85919 0.97410 0.86297 1.32498 1.03965 1.01255 0.44345 0.21689 0.38511 1.15977 0.83026 0.88859 0.76013 0.92490 1.15723 0.83906 -0.10504 0.28402 0.28419 1.15915 0.83111 0.82401 0.74945 0.96936 0.98469 1.16482 0.09846 0.18324 0.48512 1.17431 0.81380 0.75392 0.39487 0.91924 0.90564 0.79728 -0.26084 -0.24424 0.20606 1.17437 0.81381 0.76359 0.41527 0.88906 0.90319 0.78923 0.06755 0.11734 0.21954 1.17440 0.81404 0.76537 0.31915 0.83031 0.94058 0.79750 -0.10691 -0.24987 0.19732 1.17427 0.81401 0.73932 0.59917 0.90601 0.93380 0.80731 0.16367 0.19471 0.26534 1.17440 0.81396 0.75498 0.56613 0.91860 0.94980 0.74083 -0.00025 0.16849 0.23063 1.17451 0.81380 0.74669 0.70399 0.96555 0.74660 0.81513 0.02225 -0.04862 0.25545 1.17436 0.81403 0.75251 0.57591 0.96384 0.90557 0.75208 0.10717 0.07880 0.23181 1.17446 0.81406 0.77187 0.36677 0.90380 0.88858 0.74831 -0.10454 0.07678 0.21515 1.17434 0.81401 0.75047 0.52861 0.92813 0.91898 0.78319 0.09887 0.06988 0.23310 1.17419 0.81430 0.72548 0.72387 0.87690 0.93702 0.92234 0.15804 0.24552 0.20522 1.17458 0.81418 0.79450 0.24697 0.86894 0.87005 0.72691 0.08794 0.03692 0.16386 1.17418 0.81430 0.72465 0.72790 0.89775 0.91670 0.92590 0.19555 0.22171 0.20115 0.51123 0.24507 0.51114 0.22301 0.50408 0.17949 0.51014 0.23053 0.49721 0.18755 0.50663 0.23705 0.50668 0.26307 0.50668 0.26307 0.50477 0.25645 0.50473 0.22398 0.50477 0.25646 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 27 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H -0.058436 -0.251417 -0.023107 -0.449428 0.539968 -0.152959 0.518123 -0.597612 -0.317567 -0.195360 -0.356082 0.144772 -0.299588 -0.782880 0.215153 -0.799805 0.243708 0.265856 0.316432 0.259330 0.315237 0.256320 0.230251 0.230255 0.238775 0.271298 0.238763 0.00000 3.97970482e-02 1.44664737e+00 -1.89951776e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1012 3.6770 -0.0048 3.6784 -84.9250 -102.6877 -102.9278 14.9969 -0.0145 0.0046 11.9218 -5.8408 -6.0810 14.9969 -0.0145 0.0046 -8.2514 -67.9486 0.0769 24.7498 48.9511 -0.0792 13.3411 -21.3758 0.0345 0.0063 -4864.2134 -1499.8596 -120.7773 337.9094 -1.0721 95.1973 0.9058 -0.8839 1.0059 -1202.7550 -919.0142 -283.2218 0.4721 -0.3344 24.7668 0 -1107.7671774 4.06E-9 1.545E-4 8.8635728,-4.3425097,-4.5210631,11.1498544,-0.0108036,0.0034265 C01 [X(C12H11Cl1N2O1)] 0.039797 1.4466474 -0.0018995 @ 0.000021037 0.000173955 -0.000000203 -0.000119726 0.000463328 -0.000007600 0.000215757 0.000198410 -0.000000787 0.000319911 0.000132559 -0.000004001 -0.000110480 0.000288877 0.000000121 -0.000352641 -0.000131112 0.000000380 -0.000258628 0.000005488 -0.000000817 0.000229300 -0.000017108 -0.000000680 0.000133182 -0.000150924 0.000000489 0.000115770 -0.000407554 0.000000531 -0.000112136 -0.000043005 0.000000287 -0.000117505 -0.000323901 0.000000265 -0.000105428 0.000270415 -0.000000305 0.000223834 0.000167910 0.000000270 0.000209617 -0.000540030 0.000018991 -0.000429761 -0.000073088 -0.000005064 -0.000037903 0.000033182 0.000000281 0.000001794 0.000015559 -0.000000164 0.000047538 0.000006976 -0.000000159 0.000036000 -0.000003820 0.000000101 -0.000116771 -0.000023544 -0.000000770 -0.000044384 -0.000025253 0.000000042 -0.000029838 -0.000043379 0.000045454 -0.000029608 -0.000043661 -0.000045495 0.000111525 0.000043926 0.000005481 0.000090049 -0.000016941 -0.000000334 0.000109494 0.000042734 -0.000006314 223.5941999999999 AuxInfo=1/0/N:14,16,11,9,13,8,12,15,7,5,10,6,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:27ClO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s3s5;s4;s5s7;s6;s1s5;s7s9;s3;s10s12;s12;s2s4;s15;s8;s9;s11;s13;s4;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000227603 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H11ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 223.5941999999999 0 1 AuxInfo=1/0/N:14,16,11,9,13,8,12,15,7,5,10,6,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:27ClO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s3s5;s4;s5s7;s6;s1s5;s7s9;s3;s10s12;s12;s2s4;s15;s8;s9;s11;s13;s4;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20193.inp" -scrdir="/scratch/" chk=000227603-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 000227603 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000549 0.000159 0.004300 0.001233 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.811181e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.4198719085 190 440 190 61 61 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 27 27 27 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 0 223.5941999999999 AuxInfo=1/0/N:14,16,11,9,13,8,12,15,7,5,10,6,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:27ClO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s3s5;s4;s5s7;s6;s1s5;s7s9;s3;s10s12;s12;s2s4;s15;s8;s9;s11;s13;s4;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.529044 0.000000 4.662798 6.624873 0.000000 5.350450 2.353117 5.668942 0.000000 2.824993 5.400300 2.504350 3.735306 0.000000 4.143899 5.361294 1.387684 4.281970 1.454252 0.000000 4.584506 3.004997 4.247681 1.421425 2.457169 2.861070 0.000000 3.180767 4.387579 3.779576 2.419064 1.422339 2.487885 1.405361 0.000000 5.297138 4.255653 2.421036 3.761994 2.472152 1.430007 2.447872 2.830849 0.000000 1.828952 6.790055 2.834225 4.953045 1.433092 2.437382 3.801559 2.534014 3.745824 0.000000 5.489591 2.914594 3.710762 2.504182 2.850793 2.468413 1.437894 2.462817 1.393413 4.280451 0.000000 4.124908 7.711299 1.348981 6.452078 2.835719 2.352159 5.065104 4.255311 3.650548 2.437300 4.819280 0.000000 2.778967 7.819756 2.444695 6.180574 2.461675 2.781058 4.916853 3.790222 4.211064 1.387132 5.087628 1.442333 0.000000 5.331146 9.068217 2.455583 7.936879 4.349779 3.734259 6.535822 5.769020 4.875180 3.821001 6.154317 1.514060 2.557336 0.000000 6.752438 1.264406 6.657116 1.401988 4.997968 5.300862 2.550836 3.768165 4.468438 6.288661 3.078725 7.585252 7.459595 9.028143 0.000000 7.493368 2.455756 8.060738 2.450973 6.181017 6.682646 3.838084 4.827708 5.958771 7.348615 4.579947 8.897166 8.613517 10.373739 1.529160 0.000000 2.725005 4.906451 4.670215 2.643313 2.173349 3.475467 2.178930 1.096584 3.927406 2.781027 3.462880 4.919437 4.159436 6.417572 4.042220 4.793145 0.000000 6.256544 4.709432 2.602282 4.666956 3.452305 2.161057 3.449827 3.924637 1.094019 4.596773 2.169201 3.947350 4.809498 4.911931 5.165900 6.690724 5.021124 0.000000 6.543966 2.183575 4.592789 2.734085 3.941481 3.463074 2.184170 3.440113 2.172829 5.371463 1.091012 5.787299 6.152391 7.047741 2.770074 4.291386 4.351519 2.525983 0.000000 2.915333 8.853625 3.418752 7.111555 3.458425 3.873608 5.908815 4.694613 5.303529 2.166011 6.164316 2.201073 1.093250 2.762003 8.429693 9.514465 4.889047 5.875786 7.235279 0.000000 4.994661 3.222887 6.162355 1.023353 3.949123 4.788398 2.074534 2.529271 4.521995 4.958764 3.387376 6.772263 6.283826 8.283160 2.062499 2.498746 2.302757 5.503763 3.740313 7.116137 0.000000 6.229419 9.045950 2.519171 8.187601 4.829836 3.905642 6.766542 6.205336 4.790357 4.585143 6.154357 2.148236 3.462088 1.100414 9.158938 10.577009 6.982552 4.581053 6.930693 3.824215 8.653838 0.000000 5.507230 9.692214 3.195661 8.481040 4.860546 4.387567 7.104834 6.263642 5.561007 4.175619 6.800452 2.174393 2.871409 1.106187 9.606365 10.916794 6.830705 5.631829 7.710509 2.812345 8.772496 1.794540 0.000000 5.507363 9.692194 3.195611 8.481058 4.860569 4.387535 7.104834 6.263672 5.560942 4.175692 6.800408 2.174400 2.871492 1.106188 9.606368 10.916843 6.830759 5.631728 7.710451 2.812482 8.772548 1.794536 1.780634 0.000000 7.378319 3.180216 8.322910 2.755358 6.319337 6.945728 4.125258 4.941972 6.343740 7.392648 5.010061 9.075837 8.691529 10.564870 2.188159 1.105873 4.763024 7.134041 4.840082 9.541703 2.549953 10.830479 11.151851 11.007985 0.000000 8.556498 2.563349 8.802897 3.369582 7.090843 7.449067 4.673470 5.786621 6.573218 8.320126 5.180120 9.727721 9.545279 11.175714 2.148228 1.098921 5.842141 7.180668 4.678332 10.480698 3.568154 11.299692 11.742935 11.743008 1.792455 0.000000 7.377938 3.180289 8.322633 2.755160 6.319032 6.945465 4.125036 4.941674 6.343549 7.392307 5.009909 9.075523 8.691189 10.564550 2.188168 1.105873 4.762699 7.133884 4.840018 9.541345 2.549641 10.830166 11.007609 11.151580 1.791025 1.792457 0.000000 C12H11ClN2O 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 0 223.5941999999999 AuxInfo=1/0/N:14,16,11,9,13,8,12,15,7,5,10,6,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:27ClO1N2NC3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;;s3s5;s4;s5s7;s6;s1s5;s7s9;s3;s10s12;s12;s2s4;s15;s8;s9;s11;s13;s4;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8782934 0.2479542 0.1938415 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= 7503 NPrTT= 38043 LenC2= 6582 LenP2D= 21652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.72D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1107.44969758376 -1106.65724196986 0.792455613900 -1107.36219855055 -0.704956580690 -1107.70482682811 -0.342628277555 -1107.73397656231 -0.029149734202 -1107.76430646989 -0.030329907579 -1107.76603421781 -0.001727747918 -1107.76676033655 -0.000726118742 -1107.76702081993 -0.000260483383 -1107.76705020588 -0.000029385944 -1107.76705996299 -0.000009757108 -1107.76717401647 -0.000114053482 -1107.76717297086 0.000001045611 -1107.76717441785 -0.000001446997 -1107.76717441328 0.000000004570 -1107.76717447175 -0.000000058465 -1107.76717447934 -0.000000007594 -1107.76717447943 -0.000000000085 -1107.76717447944 -0.000000000014 -1107.76717448 19 1.103331808502e+03 -4.789846889723e+03 1.484328034833e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 7.59D+02 1.64D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.90D+02 2.48D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 9.60D-01 1.21D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 6.24D-04 3.00D-03. 65 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 1.09D-07 2.71D-05. 15 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.04D-11 3.79D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 2.58D-15 7.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.477 1.405 170.541 -0.001 0.000 70.271 517.624 -22.959 381.349 -0.004 -0.001 107.493 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.600S Sun Jan 7 17:03:50 2018 -100.71752 -18.75090 -14.05688 -14.00178 -10.02171 -9.98526 -9.97252 -9.95831 -9.95191 -9.94279 -9.92898 -9.92419 -9.91543 -9.91527 -9.91504 -9.89632 -9.19651 -7.02209 -7.00869 -7.00825 -0.96439 -0.88015 -0.87510 -0.80909 -0.78073 -0.72436 -0.71600 -0.69345 -0.67830 -0.64655 -0.59895 -0.57905 -0.55558 -0.53492 -0.50263 -0.48615 -0.46092 -0.44300 -0.42981 -0.41955 -0.40353 -0.39743 -0.39719 -0.38950 -0.38086 -0.37179 -0.36842 -0.35719 -0.35330 -0.34314 -0.34231 -0.32301 -0.32294 -0.30951 -0.28303 -0.26920 -0.26175 -0.22897 -0.21640 -0.21178 -0.20333 -0.09292 -0.06607 -0.03438 -0.02906 -0.02124 0.03459 0.03551 0.08627 0.09391 0.10131 0.11620 0.11665 0.12278 0.13577 0.14282 0.14859 0.15322 0.16778 0.16889 0.17322 0.18514 0.18577 0.19020 0.20753 0.22276 0.23988 0.24042 0.24631 0.24914 0.25477 0.25873 0.26722 0.27674 0.28110 0.28444 0.29357 0.30919 0.31510 0.31745 0.32048 0.33257 0.34514 0.34703 0.35511 0.36062 0.37374 0.38293 0.39080 0.39085 0.40014 0.40317 0.41065 0.41276 0.43210 0.43746 0.45365 0.47814 0.48352 0.49770 0.51299 0.52067 0.52981 0.54779 0.58126 0.58484 0.59930 0.60874 0.62742 0.64775 0.66292 0.67029 0.68174 0.69060 0.69323 0.72160 0.75885 0.77076 0.77363 0.80332 0.82337 0.83659 0.84893 0.86565 0.90697 0.92859 0.93307 0.96113 0.97775 0.98840 0.99395 1.03211 1.03954 1.04815 1.05961 1.07113 1.10296 1.12369 1.14746 1.16159 1.17436 1.21909 1.26916 1.29668 1.33386 1.33578 1.38179 1.43233 1.49734 1.66754 5.86549 5.89953 5.92088 8.84423 22.26750 22.39891 22.46870 22.51328 22.56821 22.59913 22.60562 22.62844 22.65524 22.71231 22.73850 22.77065 31.47726 31.55288 41.53108 217.75245 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 27 Cl O N N C C C C C C C C C C C C H H H H H H H H H H H -0.058410 -0.251458 -0.023133 -0.449409 0.539982 -0.152981 0.518172 -0.597579 -0.317607 -0.195363 -0.356183 0.144791 -0.299600 -0.782862 0.215258 -0.799819 0.243706 0.265856 0.316435 0.259332 0.315226 0.256317 0.230243 0.230248 0.238773 0.271303 0.238761 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 Cl O N N C C C C C C C C C C C C -0.058410 -0.251458 -0.023133 -0.134183 0.539982 -0.152981 0.518172 -0.353873 -0.051751 -0.195363 -0.039747 0.144791 -0.040267 -0.066054 0.215258 -0.050982 0.00000 -1.03361907e-02 1.44720660e+00 5.02492378e-05 2.79477180e+02 1.40541489e+00 1.70540639e+02 -9.91498233e-04 3.01626411e-05 7.02706856e+01 -79.3133 -7.9615 -5.5233 -0.0018 -0.0014 -0.0002 3.9818 48.5532 56.6711 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 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|A|A|A -79.3028 48.5521 56.6499 73.9468 108.5983 112.4571 143.0131 182.1904 186.5538 234.6187 241.3918 280.0934 332.2072 381.0356 388.9835 418.1968 465.3718 492.0436 530.5325 538.2774 568.1922 577.6564 597.7529 645.4180 655.8497 683.8212 743.9180 779.4616 803.1108 824.3896 867.8889 874.1259 886.6177 906.1062 952.7635 969.0305 997.3652 1005.5790 1009.3750 1032.0836 1044.4709 1122.8754 1160.7605 1211.2913 1232.9616 1265.2067 1287.6754 1294.3901 1335.5200 1377.3062 1382.6061 1388.9775 1395.2333 1426.6350 1452.4125 1458.5028 1466.1864 1467.7852 1494.9433 1511.2780 1551.4478 1591.9656 1631.6159 1639.5818 2983.4511 2989.0856 3060.7239 3074.1138 3121.2614 3129.0119 3139.6595 3164.5245 3169.3007 3197.0558 3518.9235 1.0419 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