Gaussian 09 GINC-KIMIK2031 CBGUSER 000231511 EM64L-G09RevD.01 3-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 233.6088999999999 0 1 AuxInfo=1/0/N:17,15,13,14,9,10,12,8,7,16,6,11,4,5,1,3,2/E:(3,4)(5,6)/CRV: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/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s9;s10;s13s14;s2s3;s16;s7;s8;s9;s10;s3;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5858.inp" -scrdir="/scratch/" chk=000231511.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 000231511 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R29 R30 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 11 16 5 16 22 5 6 7 8 9 10 11 18 12 19 13 20 14 21 12 23 15 24 15 25 26 17 27 28 29 1.7248 1.2137 1.4281 1.4155 1.0257 1.4203 1.4807 1.3992 1.4083 1.4031 1.4032 1.3951 1.0917 1.3932 1.0983 1.3973 1.0895 1.3973 1.0895 1.3969 1.0912 1.3988 1.0893 1.3988 1.0893 1.0887 1.5032 1.0983 1.104 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|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 A47 A48 5 5 16 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 6 6 13 6 6 14 1 1 7 8 8 11 9 9 15 10 10 15 13 13 14 2 2 3 16 16 16 27 27 28 3 3 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 15 15 15 16 16 16 17 17 17 17 17 17 16 22 22 6 7 7 4 8 8 9 10 10 11 18 18 12 19 19 13 20 20 14 21 21 7 12 12 11 23 23 15 24 24 15 25 25 14 26 26 3 17 17 27 28 29 28 29 29 126.2149 115.5317 118.2534 121.6603 119.5646 118.7751 118.1847 121.9753 119.84 119.9899 119.9895 120.0204 119.3662 120.0338 120.6 120.2524 120.1272 119.6205 119.8248 119.8538 120.3194 119.8247 119.8536 120.3197 119.0295 119.1931 121.7773 119.1996 120.254 120.5464 120.176 119.845 119.9785 120.1761 119.8451 119.9783 119.9778 120.0108 120.0107 122.6881 123.8755 113.4365 112.6376 109.6513 112.6442 106.7741 108.0287 106.7749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 22 22 5 5 22 22 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 4 4 18 18 5 5 19 19 6 6 20 20 6 6 21 21 1 1 7 7 9 9 24 24 10 10 25 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 5 5 5 5 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 17 4 8 4 8 2 17 2 17 3 8 3 8 9 10 9 10 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 1 12 1 12 11 23 11 23 15 24 15 24 15 25 15 25 8 23 8 23 14 26 14 26 13 26 13 26 27 28 29 27 28 29 -179.9798 0.0218 0.0118 -179.9866 -0.0029 179.9968 -179.9942 0.0054 0.0021 -179.9994 -179.9978 0.0006 -90.0743 90.0941 89.9256 -89.9059 -0.0001 179.9998 179.9999 -0.0001 179.9977 -0.0036 -0.0007 179.998 -179.848 -0.3599 -0.0165 179.4716 179.848 0.3592 0.0165 -179.4723 179.9997 -0.0003 -0.0003 179.9997 0.0002 -179.9998 -179.9985 0.0014 -0.0563 179.6788 -179.542 0.1931 0.0563 -179.6791 179.5427 -0.1927 -179.9997 0.0004 0.0003 -179.9996 0.1291 179.8282 -179.6057 0.0934 -0.129 -179.8281 179.6059 -0.0932 118.7089 -0.0383 -118.7907 -61.2907 179.9621 61.2097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7666 LenP2D= 25302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 4.51D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00724 0.01022 0.01034 0.01320 0.01405 0.01487 0.01669 0.01731 0.01743 0.01913 0.02056 0.02072 0.02082 0.02091 0.02097 0.02104 0.02106 0.02111 0.02115 0.02117 0.02123 0.02141 0.02143 0.02157 0.07110 0.07472 0.14044 0.15489 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16030 0.18114 0.22000 0.22009 0.22406 0.23197 0.23498 0.24225 0.24817 0.24981 0.25000 0.25004 0.25049 0.28824 0.31572 0.33305 0.33707 0.33872 0.33891 0.34613 0.34653 0.34729 0.34864 0.34867 0.34897 0.34944 0.35040 0.37331 0.40291 0.41218 0.41607 0.41654 0.41953 0.43442 0.43993 0.45282 0.45311 0.45874 0.45875 0.46021 0.46542 0.51616 0.55194 0.89253 RFO step: Lambda=-8.26040886D-07. 1 2 0.00065684 0.00000037 0.00000041 0.00000019 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 R29 R30 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 A47 A48 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 3.45121 2.39282 2.68594 2.64220 1.93685 2.70590 2.84205 2.67115 2.68513 2.68526 2.68525 2.65882 2.06666 2.66526 2.06217 2.67184 2.07107 2.67184 2.07107 2.65718 2.06710 2.67263 2.07045 2.67263 2.07045 2.07037 2.88963 2.08969 2.07682 2.08969 2.24883 2.00153 2.03282 2.11034 2.08207 2.09077 2.04862 2.14131 2.09325 2.10482 2.10480 2.07356 2.09043 2.08745 2.10530 2.09712 2.07823 2.10784 2.10464 2.08130 2.09718 2.10464 2.08130 2.09718 2.07650 2.08585 2.12084 2.08266 2.09557 2.10495 2.09726 2.09031 2.09560 2.09727 2.09031 2.09560 2.08899 2.09710 2.09710 2.16084 2.14152 1.98082 1.94098 1.89561 1.94107 1.90030 1.88482 1.90034 3.14156 -0.00005 -0.00003 3.14154 -0.00003 3.14148 3.14156 -0.00011 -0.00001 -3.14159 3.14156 -0.00002 -1.57292 1.57377 1.56870 -1.56780 0.00001 -3.14159 3.14158 -0.00002 -3.14157 0.00004 0.00001 -3.14157 -3.12902 -0.00026 0.00757 3.13632 3.12902 0.00023 -0.00757 -3.13635 3.14158 0.00000 0.00000 -3.14158 0.00000 -3.14159 3.14158 -0.00001 -0.00405 3.13283 -3.13269 0.00419 0.00405 -3.13284 3.13271 -0.00417 -3.14159 0.00000 0.00000 3.14158 0.00039 3.13735 -3.13647 0.00049 -0.00039 -3.13736 3.13648 -0.00048 2.08993 -0.00091 -2.09186 -1.05159 3.14076 1.04982 0.00004 -0.00034 0.00029 -0.00002 -0.00003 0.00005 0.00003 0.00016 -0.00003 0.00005 0.00005 0.00000 -0.00003 0.00006 0.00003 0.00006 -0.00001 0.00006 -0.00001 0.00005 -0.00004 0.00005 0.00002 0.00005 0.00002 0.00000 -0.00013 0.00000 0.00010 0.00000 -0.00005 -0.00006 0.00010 0.00010 -0.00008 -0.00002 0.00000 -0.00010 0.00011 -0.00001 -0.00001 0.00002 -0.00005 0.00005 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00006 0.00012 -0.00008 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00014 -0.00001 0.00014 -0.00009 -0.00009 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00003 0.00034 0.00004 0.00019 -0.00026 0.00002 -0.00010 -0.00022 0.00007 -0.00004 -0.00013 -0.00013 -0.00025 -0.00014 0.00003 0.00004 -0.00008 -0.00008 -0.00008 -0.00008 -0.00028 -0.00013 -0.00013 -0.00006 -0.00013 -0.00006 -0.00007 -0.00022 -0.00007 -0.00008 -0.00007 -0.00020 -0.00008 0.00028 -0.00006 -0.00003 0.00009 0.00001 -0.00012 0.00011 -0.00003 -0.00003 0.00005 -0.00030 0.00023 0.00007 0.00002 -0.00024 0.00022 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00030 -0.00025 0.00055 -0.00034 0.00023 0.00011 0.00002 0.00001 -0.00004 0.00002 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00002 -0.00038 0.00036 0.00023 -0.00028 0.00023 -0.00010 0.00001 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00019 -0.00007 -0.00024 -0.00012 0.00019 0.00007 0.00024 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00013 -0.00005 0.00001 -0.00007 -0.00013 0.00004 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-0.00002 0.00000 -0.00003 -0.00001 -0.00041 0.00034 -0.00006 0.00001 0.00040 -0.00034 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00013 -0.00029 0.00027 0.00011 0.00013 0.00029 -0.00026 -0.00010 -0.00001 0.00000 0.00000 0.00001 -0.00008 0.00027 0.00008 0.00044 0.00008 -0.00027 -0.00007 -0.00043 -0.00043 -0.00003 0.00035 -0.00052 -0.00012 0.00026 0.00026 -0.00037 0.00085 -0.00013 -0.00007 0.00005 -0.00001 0.00036 -0.00007 0.00007 0.00006 -0.00011 -0.00013 0.00012 0.00011 0.00009 -0.00005 0.00009 -0.00005 0.00000 -0.00015 0.00006 0.00002 0.00006 0.00002 -0.00002 -0.00054 -0.00002 0.00030 -0.00002 -0.00010 -0.00053 0.00063 0.00038 -0.00032 -0.00006 -0.00013 -0.00035 0.00048 -0.00005 -0.00005 0.00011 -0.00035 0.00036 0.00000 -0.00005 -0.00029 0.00034 -0.00007 0.00010 -0.00003 -0.00007 0.00009 -0.00003 -0.00040 -0.00037 0.00076 -0.00052 0.00038 0.00013 -0.00001 0.00008 -0.00007 -0.00001 0.00008 -0.00007 0.00005 -0.00003 -0.00003 0.00004 -0.00038 0.00034 0.00105 -0.00034 0.00106 -0.00080 -0.00027 -0.00079 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00003 -0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00032 0.00002 0.00032 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00020 -0.00048 0.00010 -0.00018 0.00020 0.00047 -0.00010 0.00017 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00006 -0.00017 0.00023 0.00012 0.00005 0.00016 -0.00021 -0.00011 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00027 0.00012 0.00037 -0.00001 -0.00026 -0.00012 -0.00037 -0.00061 -0.00005 0.00049 -0.00069 -0.00013 0.00041 3.45147 2.39246 2.68679 2.64207 1.93678 2.70596 2.84204 2.67151 2.68506 2.68532 2.68532 2.65871 2.06652 2.66538 2.06228 2.67193 2.07101 2.67193 2.07101 2.65718 2.06695 2.67269 2.07048 2.67269 2.07048 2.07035 2.88909 2.08967 2.07712 2.08967 2.24873 2.00100 2.03345 2.11072 2.08176 2.09071 2.04850 2.14097 2.09372 2.10476 2.10475 2.07367 2.09008 2.08781 2.10530 2.09706 2.07795 2.10818 2.10456 2.08140 2.09715 2.10456 2.08139 2.09715 2.07610 2.08548 2.12161 2.08215 2.09595 2.10509 2.09725 2.09039 2.09553 2.09726 2.09039 2.09553 2.08904 2.09707 2.09707 2.16088 2.14115 1.98116 1.94203 1.89528 1.94213 1.89950 1.88455 1.89955 3.14155 -0.00006 -0.00003 3.14154 -0.00008 3.14152 3.14150 -0.00009 -0.00002 -3.14159 3.14156 -0.00001 -1.57260 1.57379 1.56902 -1.56778 0.00001 3.14159 3.14158 -0.00002 -3.14156 0.00003 0.00001 -3.14159 -3.12921 -0.00074 0.00767 3.13614 3.12922 0.00070 -0.00766 -3.13618 3.14159 0.00000 0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 -0.00411 3.13266 -3.13246 0.00431 0.00410 -3.13268 3.13250 -0.00429 3.14159 0.00000 -0.00001 3.14159 0.00041 3.13762 -3.13635 0.00087 -0.00040 -3.13762 3.13637 -0.00085 2.08932 -0.00096 -2.09137 -1.05227 3.14063 1.05022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000056 0.003761 0.000657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.586614e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 11 16 5 16 22 5 6 7 8 9 10 11 18 12 19 13 20 14 21 12 23 15 24 15 25 26 17 27 28 29 1.8263 1.2662 1.4213 1.3982 1.0249 1.4319 1.5039 1.4135 1.4209 1.421 1.421 1.407 1.0936 1.4104 1.0913 1.4139 1.096 1.4139 1.096 1.4061 1.0939 1.4143 1.0956 1.4143 1.0956 1.0956 1.5291 1.1058 1.099 1.1058 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 A47 A48 5 5 16 5 5 6 3 3 4 4 4 9 4 4 11 5 5 12 6 6 13 6 6 14 1 1 7 8 8 11 9 9 15 10 10 15 13 13 14 2 2 3 16 16 16 27 27 28 3 3 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 15 15 15 16 16 16 17 17 17 17 17 17 16 22 22 6 7 7 4 8 8 9 10 10 11 18 18 12 19 19 13 20 20 14 21 21 7 12 12 11 23 23 15 24 24 15 25 25 14 26 26 3 17 17 27 28 29 28 29 29 128.8487 114.6794 116.472 120.9136 119.2941 119.7923 117.3774 122.6883 119.9342 120.5971 120.5962 118.8061 119.7728 119.6022 120.625 120.1559 119.074 120.7701 120.5867 119.2499 120.1593 120.5868 119.2497 120.1595 118.9746 119.5101 121.5152 119.3277 120.0674 120.6049 120.1644 119.7659 120.0691 120.1645 119.766 120.069 119.6901 120.1547 120.1547 123.8071 122.7003 113.4927 111.2097 108.6107 111.2151 108.8791 107.992 108.8816 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D60 D61 D62 D63 D64 D65 16 16 22 22 5 5 22 22 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 10 10 4 4 9 9 4 4 18 18 5 5 19 19 6 6 20 20 6 6 21 21 1 1 7 7 9 9 24 24 10 10 25 25 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 5 5 5 5 16 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 17 4 8 4 8 2 17 2 17 3 8 3 8 9 10 9 10 11 18 11 18 12 19 12 19 13 20 13 20 14 21 14 21 1 12 1 12 11 23 11 23 15 24 15 24 15 25 15 25 8 23 8 23 14 26 14 26 13 26 13 26 27 28 29 27 28 179.9979 -0.003 -0.0019 179.9972 -0.0015 179.9938 179.9982 -0.0065 -0.0006 -179.9996 179.9981 -0.001 -90.1216 90.1705 89.8797 -89.8282 0.0008 180.0 179.9995 -0.0013 -179.9985 0.0023 0.0005 -179.9986 -179.2794 -0.0149 0.4336 179.6981 179.2794 0.0135 -0.4337 -179.6996 179.9994 -0.0002 0.0002 -179.9994 0.0001 180.0003 -180.0008 -0.0006 -0.2319 179.4979 -179.4897 0.2401 0.232 -179.4984 179.4913 -0.2392 180.0001 -0.0001 -0.0003 179.9995 0.0224 179.7572 -179.7066 0.0282 -0.0224 -179.7572 179.7072 -0.0276 119.744 -0.0521 -119.8546 -60.2514 179.9525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 233.6088999999999 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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 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 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|28 H 1S|2S|29 H 1S|2S 0.74381 1.22406 0.97426 1.00997 1.08588 0.92392 1.80088 1.78590 1.80237 0.22711 0.22811 0.22767 0.90387 0.71548 0.91528 0.89872 0.58533 0.96852 1.13242 0.85927 0.97030 0.83688 1.07378 1.33237 1.01469 0.19543 0.43101 0.37395 1.15915 0.83110 0.82090 0.76500 0.98970 0.96140 1.16376 0.17999 0.10328 0.48705 1.17426 0.81379 0.74712 0.43046 0.90495 0.92047 0.80942 -0.14252 -0.06665 0.24682 1.17436 0.81389 0.75955 0.35827 0.93835 0.82628 0.81790 -0.13368 -0.05300 0.20668 1.17431 0.81381 0.75027 0.45884 0.91299 0.78180 0.92812 -0.12950 0.25868 -0.15880 1.17433 0.81394 0.74960 0.52885 0.91658 0.93690 0.78426 0.06135 0.14708 0.23083 1.17432 0.81399 0.75070 0.55509 0.91828 0.95812 0.76219 0.09214 0.06651 0.23546 1.17438 0.81398 0.75317 0.53562 0.92651 0.76159 0.93677 0.06022 0.23640 0.17789 1.17438 0.81398 0.75317 0.53561 0.92653 0.76158 0.93674 0.06034 0.23637 0.17777 1.17435 0.81396 0.75109 0.61285 0.94413 0.81313 0.84817 0.00317 -0.04807 0.25615 1.17435 0.81401 0.75033 0.53977 0.94518 0.91376 0.77277 0.13238 -0.04123 0.22908 1.17439 0.81412 0.75638 0.51275 0.92469 0.75469 0.94084 0.01820 0.23647 0.09004 1.17439 0.81412 0.75638 0.51276 0.92467 0.75469 0.94085 0.01808 0.23648 0.09015 1.17439 0.81414 0.75563 0.52776 0.94435 0.75793 0.91744 0.14337 0.23901 -0.03162 1.17451 0.81414 0.79498 0.21832 0.87898 0.88558 0.73885 0.04687 0.07424 0.15227 1.17415 0.81428 0.72486 0.72088 0.92793 0.89886 0.93126 0.23111 0.19091 0.20890 0.51272 0.21425 0.50027 0.18606 0.51687 0.22338 0.51686 0.22338 0.49153 0.17788 0.51345 0.23160 0.51847 0.24540 0.51847 0.24541 0.51860 0.24482 0.50743 0.24855 0.50375 0.23276 0.50744 0.24857 -4.8924 1.7286 -0.0001 5.1888 -104.2830 -110.1065 -101.9174 -5.3110 -0.0007 -0.0010 1.1526 -4.6709 3.5183 -5.3110 -0.0007 -0.0010 -95.8478 110.0544 -0.0335 -51.8580 5.9277 -0.0073 -35.0670 23.8583 0.0049 -0.0084 -3139.1399 -3010.9589 -336.6251 146.0474 -0.3420 213.0770 -0.3953 -0.3686 -0.4668 -1256.0844 -599.0134 -582.0222 -0.2280 -0.1685 82.9353 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 0 0 233.6088999999999 AuxInfo=1/0/N:17,15,13,14,9,10,12,8,7,16,6,11,4,5,1,3,2/E:(3,4)(5,6)/CRV: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/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s9;s10;s13s14;s2s3;s16;s7;s8;s9;s10;s3;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.017988 0.000000 6.059454 2.351257 0.000000 4.115839 4.403584 2.437690 0.000000 4.639212 2.994778 1.421337 1.431902 0.000000 5.311241 5.168030 2.858290 1.503950 2.554392 0.000000 2.793657 5.386543 3.733216 1.413509 2.455405 2.524353 0.000000 4.114119 2.905278 2.494115 2.469793 1.420908 3.853281 2.832564 0.000000 6.059804 5.775397 3.515777 2.540979 3.433677 1.420976 3.402454 4.708291 0.000000 6.059278 5.776165 3.516482 2.540965 3.434035 1.420974 3.402043 4.708536 2.446263 0.000000 1.826303 5.313800 4.233373 2.439822 2.812919 3.815646 1.406986 2.430869 4.668918 4.668606 0.000000 2.800433 4.259443 3.772093 2.844034 2.453910 4.347939 2.454604 1.410396 5.216613 5.216577 1.406118 0.000000 7.307417 6.821153 4.549639 3.840936 4.712115 2.462283 4.671318 6.049653 1.413877 2.825263 6.001808 6.599229 0.000000 7.306979 6.821802 4.550183 3.840926 4.712375 2.462281 4.671017 6.049844 2.825262 1.413876 6.001564 6.599200 2.445795 0.000000 7.860702 7.291359 4.990452 4.351503 5.239427 2.847594 5.194441 6.622992 2.451295 2.451295 6.571282 7.195330 1.414294 1.414294 0.000000 7.053198 1.266228 1.398194 3.783462 2.543282 4.235795 4.989001 3.067629 4.776275 4.777099 5.250123 4.475005 5.701549 5.702239 6.115179 0.000000 8.454647 2.456342 2.449026 4.843661 3.834407 4.870426 6.177744 4.569061 5.194066 5.194952 6.632304 5.966277 5.791334 5.792128 6.070655 1.529124 0.000000 2.923494 6.424337 4.608304 2.172846 3.447341 2.724120 1.093628 3.926182 3.437274 3.436585 2.177919 3.444412 4.522850 4.522325 4.981071 5.932120 7.012746 0.000000 4.980921 2.176508 2.729602 3.452893 2.171816 4.723792 3.923736 1.091255 5.516324 5.516721 3.426755 2.180561 6.814276 6.814596 7.381848 2.764249 4.285210 5.017363 0.000000 5.871850 5.708778 3.667622 2.742937 3.471724 2.177658 3.444571 4.567976 1.095962 3.438279 4.531893 5.014867 2.181099 3.921197 3.444840 4.837048 5.366584 3.565391 5.341418 0.000000 5.870896 5.710137 3.668802 2.742912 3.472342 2.177654 3.443856 4.568417 3.438278 1.095961 4.531328 5.014798 3.921198 2.181100 3.444841 4.838471 5.368082 3.564224 5.342133 4.341572 0.000000 6.524044 3.229687 1.024938 2.530721 2.070562 2.360573 3.939571 3.372227 2.879433 2.880223 4.729414 4.524368 3.708032 3.708646 4.062942 2.069553 2.511876 4.631508 3.735083 3.240587 3.241813 0.000000 2.935018 4.692912 4.664226 3.937885 3.445678 5.441766 3.444631 2.175242 6.285168 6.285132 2.177119 1.093865 7.676732 7.676702 8.289082 5.155462 6.680860 4.346299 2.516738 6.019541 6.019471 5.497010 0.000000 8.005467 7.478462 5.312678 4.716038 5.524274 3.451769 5.481671 6.815951 2.176599 3.920884 6.766098 7.357433 1.095636 3.440076 2.180237 6.369150 6.356209 5.297051 7.543672 2.508437 5.016805 4.490609 8.408561 0.000000 8.004763 7.479512 5.313504 4.716026 5.524669 3.451768 5.481220 6.816252 3.920882 2.176600 6.765719 7.357389 3.440075 1.095636 2.180235 6.370244 6.357490 5.296259 7.544186 5.016804 2.508440 4.491506 8.408514 4.347748 0.000000 8.888016 8.228623 5.974269 5.447064 6.311677 3.943175 6.262342 7.704649 3.444408 3.444408 7.648472 8.290820 2.181120 2.181120 1.095593 7.017424 6.803084 5.982975 8.438995 4.350645 4.350646 5.006205 9.384540 2.513613 2.513610 0.000000 8.708781 3.180765 2.752844 4.955684 4.122435 4.784359 6.317642 4.998508 5.235363 4.799850 6.894923 6.351039 5.670416 5.271051 5.689017 2.187363 1.105818 7.072524 4.833777 5.624325 4.886326 2.561202 7.125468 6.325997 5.678953 6.354990 0.000000 9.199994 2.564042 3.367533 5.803072 4.668052 5.941150 7.085209 5.169791 6.261976 6.263230 7.399211 6.579577 6.861795 6.862939 7.145551 2.149109 1.099008 7.975190 4.671920 6.366996 6.369161 3.581099 7.167434 7.379514 7.381399 7.842933 1.793636 0.000000 8.708434 3.181404 2.752188 4.954806 4.121938 4.783013 6.316914 4.998491 4.797645 5.234542 6.894543 6.350979 5.268669 5.669310 5.687189 2.187429 1.105817 7.071626 4.834111 4.883840 5.624105 2.559920 7.125626 5.676184 6.325264 6.353112 1.789160 1.793663 0.000000 0.4458265 0.3147539 0.1978509 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= 195 195 195 195 196 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7638 LenP2D= 25174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.04D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1129.45577379020 -1129.45851860065 -0.002744810455 -1129.65141960010 -0.192900999447 -1129.69143763357 -0.040018033468 -1129.76425997472 -0.072822341148 -1129.76636962508 -0.002109650366 -1129.76712653704 -0.000756911955 -1129.76722608755 -0.000099550510 -1129.76723258450 -0.000006496955 -1129.76719892389 0.000033660613 -1129.76719876507 0.000000158823 -1129.76719916089 -0.000000395818 -1129.76719939887 -0.000000237986 -1129.76719942158 -0.000000022710 -1129.76719942345 -0.000000001869 -1129.76719942355 -0.000000000096 -1129.76719942360 -0.000000000054 -1129.76719942359 0.000000000009 -1129.76719942 18 1.125936557393e+03 -5.057004182121e+03 1.598744152130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92483617e+00 6.80076777e-01 -3.85726877e-05 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 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017032312 -0.044727325 -0.000013505 0.073184398 0.008434189 0.000003618 0.002636233 -0.000287054 -0.000003223 0.001095622 0.001194378 0.000001797 -0.006655491 0.011949582 0.000004784 0.008297955 0.001669865 0.000001829 -0.002521600 -0.002263555 -0.000002351 0.012921821 0.012414549 0.000009924 0.001699807 0.000269473 0.006928115 0.001706045 0.000270826 -0.006924932 -0.006420401 0.022009751 0.000007096 0.004300090 -0.002281151 0.000000033 -0.006455496 0.000523444 0.009810230 -0.006448429 0.000528068 -0.009814210 -0.010894341 0.001399248 -0.000003369 -0.067875727 -0.017960670 -0.000000960 -0.003019997 0.018804652 0.000007323 -0.000974535 -0.000897455 -0.000000564 -0.005213005 -0.004054670 -0.000003595 0.002595552 -0.000240694 0.003104933 0.002597598 -0.000238394 -0.003103211 0.001893416 0.000868593 0.000000175 0.001781030 -0.000584459 0.000000481 -0.002373186 0.000245943 0.003788256 -0.002370438 0.000248130 -0.003789349 -0.004739555 0.000616694 -0.000001207 -0.003505291 -0.002433533 -0.003574210 0.001237092 -0.003035948 -0.000002462 -0.003511479 -0.002442478 0.003568554 0.073184398 0.013078529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1129.77961340501 -1129.77963135174 -0.000017946731 -1129.77962600061 0.000005351133 -1129.77963292721 -0.000006926604 -1129.77963317621 -0.000000249001 -1129.77963319937 -0.000000023162 -1129.77963320433 -0.000000004955 -1129.77963320472 -0.000000000388 -1129.77963320473 -0.000000000015 -1129.77963320472 0.000000000010 -1129.77963320 10 1.125082461422e+03 -5.024199486727e+03 1.582758306532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.699839 -18.745167 -14.047948 -10.015239 -9.966126 -9.964702 -9.937949 -9.934534 -9.926326 -9.926283 -9.926085 -9.925955 -9.925788 -9.923360 -9.920561 -9.912135 -9.909924 -9.178851 -7.004583 -6.990874 -6.990591 -0.958087 -0.872653 -0.809685 -0.796291 -0.760745 -0.719108 -0.697022 -0.693430 -0.675345 -0.653582 -0.588922 -0.578452 -0.563887 -0.539364 -0.524943 -0.500907 -0.476540 -0.441645 -0.434879 -0.423797 -0.418952 -0.417590 -0.412643 -0.397803 -0.391365 -0.387704 -0.368480 -0.363438 -0.352944 -0.351238 -0.342458 -0.335944 -0.331769 -0.320889 -0.312538 -0.297544 -0.266547 -0.259288 -0.246394 -0.244612 -0.238473 -0.210672 -0.199312 -0.064364 -0.060793 -0.055933 -0.048489 -0.011684 -0.011402 0.049517 0.074769 0.083623 0.090618 0.095628 0.106378 0.116583 0.124239 0.127127 0.130573 0.138954 0.146549 0.150688 0.162092 0.167543 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22.654648 22.703432 22.758159 22.779175 31.498673 41.537251 217.723020 137.016894 29.117453 22.044262 15.958715 15.955814 15.956288 15.954154 15.953404 15.956665 15.953592 15.955088 15.956228 15.956228 15.953776 15.954583 15.953950 15.954879 21.398112 20.479133 20.497544 20.497521 2.455478 2.074627 1.817972 1.651751 2.208205 1.652788 1.731278 1.609366 1.672447 1.823705 1.500874 1.717341 1.453001 1.539118 1.618888 1.254213 1.190970 1.544321 1.599122 1.306042 1.422774 1.519441 1.118888 1.326516 1.185347 1.250432 1.472488 1.107562 1.869878 1.523879 1.305827 1.347072 1.494418 1.357989 1.530914 1.758080 2.367835 1.978814 1.169338 1.233704 1.197257 2.390591 1.766399 1.539931 1.477626 1.628629 1.512926 1.955300 2.644243 1.216566 1.648627 1.234152 1.828214 1.298611 1.389991 1.187044 1.106466 1.156402 1.263044 1.291454 1.300131 1.414170 1.271875 1.426099 1.187799 1.174056 1.926585 0.847935 1.607627 1.195882 1.576372 1.116925 1.465703 1.196746 1.322473 1.284598 1.586349 1.360144 1.296352 1.418553 1.774072 1.272971 1.433760 1.303685 1.643290 2.080181 1.874728 1.442266 2.254670 2.072086 1.545780 1.974266 1.457296 2.197793 1.663124 1.948159 1.844891 1.838259 1.845121 2.350899 2.258408 1.878674 2.384637 2.223355 1.612850 1.820787 1.628816 3.069978 2.588704 2.228650 2.451994 1.962513 2.054696 2.100639 3.111034 2.808109 2.793859 2.148723 2.213737 2.153738 2.592801 2.783880 2.529119 3.126121 2.705696 2.534642 2.566663 2.589584 2.747462 2.506090 2.843026 2.946205 2.979548 2.886627 2.903011 2.758161 2.850139 2.870645 2.927718 2.918614 3.069140 2.945628 2.941191 2.543973 2.708924 2.687303 3.428486 2.531293 2.890163 3.056012 2.976704 2.847394 2.706912 2.726142 2.676143 2.966378 3.326873 3.532898 2.976007 4.978090 16.519156 16.514977 16.580789 34.865795 57.409162 57.404982 57.404743 57.410762 57.406632 57.406329 57.403252 57.387052 57.400241 57.395311 57.397113 57.396536 57.380356 57.385835 80.072582 105.846377 561.931901 1.125082461422D+03 PT1149.300S Wed Jan 3 10:22:14 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 28 29 Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.021130 -0.220095 -0.461319 0.161888 0.291395 0.209471 -0.343734 -0.326810 -0.376502 -0.376471 -0.168948 -0.230410 -0.222576 -0.222578 -0.242407 0.221260 -0.823124 0.273028 0.313666 0.259757 0.259752 0.330589 0.254956 0.236127 0.236126 0.236585 0.244025 0.263493 0.243988 0.00000 -9.96470 -9.93795 -9.93453 -9.92633 -9.92628 -9.92609 -9.92595 -9.92579 -9.92336 -9.92056 -9.91214 -9.90992 -9.17885 -7.00458 -6.99087 -6.99059 -0.95809 -0.87265 -0.80968 -0.79629 -0.76074 -0.71911 -0.69702 -0.69343 -0.67535 -0.65358 -0.58892 -0.57845 -0.56389 -0.53936 -0.52494 -0.50091 -0.47654 -0.44165 -0.43488 -0.42380 -0.41895 -0.41759 -0.41264 -0.39780 -0.39136 -0.38770 -0.36848 -0.36344 -0.35294 -0.35124 -0.34246 -0.33594 -0.33177 -0.32089 -0.31254 -0.29754 -0.26655 -0.25929 -0.24639 -0.24461 -0.23847 -0.21067 -0.19931 -0.06436 -0.06079 -0.05593 -0.04849 -0.01168 -0.01140 0.04952 0.07477 0.08362 0.09062 0.09563 0.10638 0.11658 0.12424 0.12713 0.13057 0.13895 0.14655 0.15069 0.16209 0.16754 0.17353 0.18136 0.19387 0.19617 0.20536 0.20962 0.23040 0.23503 0.24804 0.24857 0.26145 0.26715 0.26785 0.27380 0.28731 0.28798 0.29519 0.29893 0.30973 0.31240 0.32255 0.33898 0.34634 0.34860 0.35190 0.36114 0.37232 0.37517 0.37666 0.38078 0.38254 0.39419 0.40591 0.40807 0.41397 0.41781 0.42777 0.42907 0.44348 0.45891 0.47284 0.47319 0.49653 0.49918 0.53231 0.53327 0.54497 0.56114 0.57238 0.59219 0.59721 0.61188 0.62702 0.63421 0.63842 0.64971 0.65408 0.66644 0.69123 0.69669 0.72555 0.73668 0.75972 0.77812 0.80338 0.81350 0.83318 0.86537 0.89841 0.89913 0.89949 0.90816 0.92442 0.95816 0.98536 1.01728 1.01775 1.03276 1.04284 1.04614 1.06164 1.09128 1.11183 1.14295 1.15739 1.17955 1.20290 1.24947 1.25540 1.26005 1.30303 1.34679 1.39736 1.46653 1.49224 1.67537 5.87947 5.91070 5.91325 8.81995 22.25491 22.40038 22.41774 22.52096 22.53365 22.56662 22.59726 22.60561 22.64862 22.65018 22.65465 22.70343 22.75816 22.77917 31.49867 41.53725 217.72302 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69984 -18.74517 -14.04795 -10.01524 -9.96613 -9.96470 -9.93795 -9.93453 -9.92633 -9.92628 -9.92609 -9.92595 -9.92579 -9.92336 -9.92056 -9.91214 -9.90992 -9.17885 -7.00458 -6.99087 -6.99059 -0.95809 -0.87265 -0.80968 -0.79629 -0.76074 -0.71911 -0.69702 -0.69343 -0.67535 -0.65358 -0.58892 -0.57845 -0.56389 -0.53936 -0.52494 -0.50091 -0.47654 -0.44165 -0.43488 -0.42380 -0.41895 -0.41759 -0.41264 -0.39780 -0.39136 -0.38770 -0.36848 -0.36344 -0.35294 -0.35124 -0.34246 -0.33594 -0.33177 -0.32089 -0.31254 -0.29754 -0.26655 -0.25929 -0.24639 -0.24461 -0.23847 -0.21067 -0.19931 -0.06436 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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 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 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 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|28 H 1S|2S|29 H 1S|2S 0.74383 1.22402 0.97459 1.01032 1.08744 0.92810 1.80064 1.78440 1.80253 0.22748 0.22876 0.22793 0.89637 0.68953 0.91393 0.92190 0.61966 0.98466 1.13252 0.85920 0.97350 0.86210 1.03948 1.32417 1.01399 0.21983 0.44311 0.38823 1.15914 0.83110 0.82260 0.75434 0.99679 0.96740 1.15948 0.18131 0.08403 0.47769 1.17430 0.81383 0.74513 0.45929 0.89244 0.91175 0.80814 -0.13857 -0.05567 0.25023 1.17437 0.81393 0.75974 0.36807 0.93521 0.82414 0.81305 -0.13932 -0.06400 0.20771 1.17436 0.81385 0.74745 0.49073 0.89918 0.77982 0.91861 -0.12640 0.26094 -0.15077 1.17436 0.81397 0.75087 0.54299 0.91331 0.93234 0.77698 0.05264 0.14604 0.23319 1.17435 0.81401 0.75170 0.55941 0.91230 0.94982 0.76240 0.09727 0.08535 0.23731 1.17441 0.81400 0.75301 0.55096 0.91752 0.75602 0.93027 0.05535 0.24032 0.17181 1.17441 0.81400 0.75302 0.55096 0.91754 0.75601 0.93025 0.05545 0.24029 0.17170 1.17448 0.81398 0.74696 0.65078 0.92803 0.77144 0.83902 -0.02049 -0.04197 0.25451 1.17438 0.81405 0.75200 0.54975 0.94660 0.90336 0.76644 0.13039 -0.04910 0.23156 1.17442 0.81415 0.75624 0.52508 0.91493 0.75177 0.93498 0.02123 0.23920 0.08726 1.17442 0.81415 0.75624 0.52508 0.91492 0.75177 0.93499 0.02113 0.23920 0.08735 1.17443 0.81417 0.75586 0.54110 0.93860 0.75198 0.90953 0.13942 0.24088 -0.02971 1.17457 0.81417 0.79344 0.24977 0.86981 0.87108 0.72791 0.03909 0.09335 0.16546 1.17419 0.81430 0.72467 0.72719 0.91616 0.89791 0.92589 0.22011 0.19750 0.20351 0.51097 0.21581 0.50316 0.18129 0.51395 0.23139 0.51395 0.23140 0.49164 0.17177 0.51116 0.23278 0.51515 0.25139 0.51515 0.25139 0.51517 0.25075 0.50496 0.25640 0.50510 0.22726 0.50497 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 28 29 Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.066107 -0.256139 -0.433874 0.139126 0.307110 0.192228 -0.336693 -0.343924 -0.363670 -0.363641 -0.116753 -0.219423 -0.219261 -0.219264 -0.236253 0.201342 -0.801417 0.273220 0.315551 0.254662 0.254654 0.336597 0.256066 0.233460 0.233459 0.234084 0.238645 0.267640 0.238577 0.00000 -2.11074926e+00 6.08368251e-01 -6.14189249e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3650 1.5463 -0.0016 5.5834 -104.4129 -114.1534 -102.2195 -6.0391 -0.0038 -0.0049 2.5157 -7.2248 4.7091 -6.0391 -0.0038 -0.0049 -105.7146 108.1498 -0.0372 -63.0548 6.5698 -0.0201 -38.4052 25.1956 -0.0136 -0.0302 -3196.0923 -3178.9830 -340.5331 191.7193 -0.3556 262.2376 -0.5823 -0.3616 -0.5936 -1315.0038 -612.8624 -604.6698 -0.2929 -0.2023 100.7683 0 -1129.7796332 5.12E-9 1.124E-4 1.8703667,-5.3714773,3.5011107,-4.4899503,-0.0028437,-0.0036775 C01 [X(C14H12Cl1N1O1)] -2.1107493 0.6083683 -0.0006142 @ 0.000012056 -0.000041080 -0.000000089 -0.000339146 -0.000025190 0.000000220 -0.000122402 0.000391943 0.000001536 -0.000116476 0.000234588 -0.000000562 0.000201173 -0.000385361 0.000001383 -0.000018473 -0.000064571 -0.000000585 -0.000009816 -0.000252133 -0.000001478 -0.000059727 0.000070155 0.000000847 0.000064592 0.000014361 0.000056925 0.000064473 0.000010852 -0.000056692 -0.000118763 0.000156980 -0.000000046 0.000205775 -0.000068662 0.000000432 -0.000020824 0.000011090 0.000041275 -0.000020661 0.000010803 -0.000041104 -0.000046315 -0.000012755 -0.000000135 0.000306811 0.000115350 -0.000002810 0.000087333 -0.000451778 0.000001931 0.000036294 0.000008809 0.000000166 -0.000007687 0.000045389 -0.000000684 -0.000013426 -0.000007705 -0.000003965 -0.000013285 -0.000007280 0.000004145 0.000031022 -0.000081756 0.000000302 -0.000040367 -0.000013036 -0.000000019 -0.000018698 -0.000001623 0.000008356 -0.000018581 -0.000001439 -0.000008434 -0.000001135 0.000017398 -0.000000040 -0.000022014 0.000112698 0.000015128 0.000021586 0.000101453 0.000000285 -0.000023320 0.000112499 -0.000016290 233.6088999999999 AuxInfo=1/0/N:17,15,13,14,9,10,12,8,7,16,6,11,4,5,1,3,2/E:(3,4)(5,6)/CRV: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/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s9;s10;s13s14;s2s3;s16;s7;s8;s9;s10;s3;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000231511 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H12ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 233.6088999999999 0 1 AuxInfo=1/0/N:17,15,13,14,9,10,12,8,7,16,6,11,4,5,1,3,2/E:(3,4)(5,6)/CRV: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/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s9;s10;s13s14;s2s3;s16;s7;s8;s9;s10;s3;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6303.inp" -scrdir="/scratch/" chk=000231511-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 000231511 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000535 0.000125 0.033686 0.008304 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.659120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.5790948664 202 468 202 64 64 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 29 29 29 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 0 0 233.6088999999999 AuxInfo=1/0/N:17,15,13,14,9,10,12,8,7,16,6,11,4,5,1,3,2/E:(3,4)(5,6)/CRV: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/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s9;s10;s13s14;s2s3;s16;s7;s8;s9;s10;s3;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.017988 0.000000 6.059454 2.351257 0.000000 4.115839 4.403583 2.437689 0.000000 4.639212 2.994778 1.421337 1.431901 0.000000 5.311241 5.168030 2.858290 1.503951 2.554392 0.000000 2.793657 5.386542 3.733216 1.413509 2.455405 2.524353 0.000000 4.114120 2.905278 2.494115 2.469792 1.420908 3.853281 2.832564 0.000000 6.059804 5.775397 3.515777 2.540980 3.433677 1.420976 3.402454 4.708290 0.000000 6.059278 5.776165 3.516482 2.540966 3.434035 1.420974 3.402043 4.708536 2.446263 0.000000 1.826303 5.313800 4.233373 2.439822 2.812919 3.815646 1.406987 2.430870 4.668918 4.668607 0.000000 2.800433 4.259443 3.772093 2.844034 2.453910 4.347939 2.454605 1.410396 5.216613 5.216577 1.406118 0.000000 7.307417 6.821152 4.549639 3.840937 4.712115 2.462283 4.671317 6.049653 1.413877 2.825263 6.001808 6.599229 0.000000 7.306979 6.821802 4.550184 3.840927 4.712376 2.462281 4.671017 6.049844 2.825261 1.413877 6.001565 6.599200 2.445795 0.000000 7.860702 7.291359 4.990452 4.351503 5.239427 2.847593 5.194440 6.622992 2.451294 2.451295 6.571283 7.195330 1.414294 1.414294 0.000000 7.053198 1.266227 1.398194 3.783461 2.543282 4.235795 4.989001 3.067628 4.776275 4.777099 5.250123 4.475004 5.701549 5.702239 6.115180 0.000000 8.454647 2.456341 2.449026 4.843661 3.834408 4.870426 6.177744 4.569060 5.194066 5.194953 6.632304 5.966277 5.791334 5.792129 6.070656 1.529124 0.000000 2.923494 6.424337 4.608304 2.172846 3.447340 2.724121 1.093628 3.926182 3.437275 3.436585 2.177919 3.444412 4.522850 4.522325 4.981071 5.932119 7.012747 0.000000 4.980921 2.176508 2.729602 3.452893 2.171817 4.723793 3.923736 1.091255 5.516325 5.516721 3.426755 2.180561 6.814276 6.814597 7.381848 2.764249 4.285210 5.017364 0.000000 5.871850 5.708777 3.667621 2.742937 3.471724 2.177657 3.444570 4.567975 1.095962 3.438279 4.531893 5.014866 2.181099 3.921197 3.444840 4.837048 5.366583 3.565392 5.341418 0.000000 5.870897 5.710137 3.668802 2.742913 3.472343 2.177654 3.443856 4.568417 3.438278 1.095961 4.531329 5.014799 3.921198 2.181100 3.444841 4.838471 5.368083 3.564225 5.342133 4.341572 0.000000 6.524044 3.229686 1.024938 2.530721 2.070562 2.360573 3.939570 3.372226 2.879433 2.880224 4.729414 4.524367 3.708033 3.708646 4.062943 2.069552 2.511876 4.631508 3.735082 3.240586 3.241814 0.000000 2.935018 4.692912 4.664226 3.937885 3.445678 5.441766 3.444632 2.175243 6.285169 6.285132 2.177119 1.093865 7.676733 7.676702 8.289083 5.155462 6.680861 4.346300 2.516738 6.019541 6.019472 5.497010 0.000000 8.005467 7.478462 5.312678 4.716039 5.524274 3.451769 5.481670 6.815950 2.176599 3.920883 6.766099 7.357433 1.095635 3.440076 2.180237 6.369150 6.356209 5.297051 7.543673 2.508437 5.016805 4.490609 8.408561 0.000000 8.004763 7.479512 5.313504 4.716027 5.524669 3.451768 5.481220 6.816251 3.920882 2.176600 6.765720 7.357390 3.440075 1.095636 2.180235 6.370244 6.357490 5.296260 7.544187 5.016804 2.508440 4.491506 8.408514 4.347748 0.000000 8.888015 8.228622 5.974269 5.447064 6.311677 3.943174 6.262341 7.704648 3.444408 3.444408 7.648472 8.290820 2.181120 2.181119 1.095593 7.017424 6.803083 5.982975 8.438995 4.350645 4.350645 5.006205 9.384540 2.513613 2.513610 0.000000 8.708782 3.180765 2.752844 4.955684 4.122435 4.784359 6.317642 4.998508 5.235363 4.799850 6.894924 6.351039 5.670416 5.271052 5.689018 2.187363 1.105819 7.072525 4.833777 5.624325 4.886326 2.561202 7.125469 6.325997 5.678953 6.354989 0.000000 9.199994 2.564042 3.367533 5.803071 4.668053 5.941149 7.085208 5.169791 6.261975 6.263230 7.399211 6.579577 6.861794 6.862939 7.145551 2.149109 1.099007 7.975190 4.671920 6.366995 6.369161 3.581099 7.167434 7.379514 7.381399 7.842932 1.793636 0.000000 8.708434 3.181404 2.752188 4.954806 4.121938 4.783013 6.316913 4.998490 4.797644 5.234542 6.894543 6.350979 5.268669 5.669310 5.687189 2.187430 1.105817 7.071626 4.834111 4.883839 5.624105 2.559920 7.125626 5.676184 6.325263 6.353111 1.789160 1.793663 0.000000 C14H12ClNO 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 0 0 233.6088999999999 AuxInfo=1/0/N:17,15,13,14,9,10,12,8,7,16,6,11,4,5,1,3,2/E:(3,4)(5,6)/CRV: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/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s5;s6;s6;s1s7;s8s11;s9;s10;s13s14;s2s3;s16;s7;s8;s9;s10;s3;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4458265 0.3147539 0.1978509 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= 8515 NPrTT= 43170 LenC2= 7638 LenP2D= 25174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.04D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 195 195 195 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1129.48047484435 -1129.39713520936 0.083339634989 -1129.64487469824 -0.247739488878 -1129.68533908348 -0.040464385240 -1129.77514317211 -0.089804088630 -1129.77817928805 -0.003036115941 -1129.77936620150 -0.001186913451 -1129.77953666736 -0.000170465857 -1129.77954660399 -0.000009936629 -1129.77960838420 -0.000061780216 -1129.77960780154 0.000000582662 -1129.77960878969 -0.000000988146 -1129.77960895265 -0.000000162959 -1129.77960896796 -0.000000015319 -1129.77960897005 -0.000000002090 -1129.77960897019 -0.000000000135 -1129.77960897020 -0.000000000012 -1129.77960897025 -0.000000000048 -1129.77960897 18 1.125082374940e+03 -5.024199183767e+03 1.582758104990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388066. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.81D-15 1.11D-09 XBig12= 4.10D+02 1.10D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 1.04D+02 2.39D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 5.39D-01 1.22D-01. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 6.36D-04 2.55D-03. 71 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 1.17D-07 3.24D-05. 13 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 1.22D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 3.04D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.56D-15 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.525 4.068 180.348 -0.005 0.012 110.785 392.440 18.879 338.348 -0.020 0.038 214.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1851.100S Wed Jan 3 10:30:08 2018 -100.69986 -18.74518 -14.04794 -10.01523 -9.96612 -9.96471 -9.93794 -9.93452 -9.92632 -9.92628 -9.92608 -9.92595 -9.92579 -9.92336 -9.92056 -9.91214 -9.90992 -9.17887 -7.00460 -6.99089 -6.99061 -0.95809 -0.87265 -0.80969 -0.79630 -0.76075 -0.71911 -0.69702 -0.69343 -0.67535 -0.65358 -0.58892 -0.57845 -0.56389 -0.53936 -0.52494 -0.50091 -0.47655 -0.44165 -0.43488 -0.42380 -0.41895 -0.41759 -0.41264 -0.39780 -0.39136 -0.38770 -0.36848 -0.36344 -0.35295 -0.35123 -0.34246 -0.33594 -0.33177 -0.32089 -0.31254 -0.29755 -0.26654 -0.25929 -0.24639 -0.24461 -0.23847 -0.21068 -0.19931 -0.06437 -0.06079 -0.05593 -0.04849 -0.01168 -0.01141 0.04952 0.07477 0.08363 0.09062 0.09563 0.10638 0.11658 0.12423 0.12713 0.13057 0.13895 0.14654 0.15069 0.16207 0.16754 0.17351 0.18136 0.19387 0.19618 0.20535 0.20960 0.23039 0.23505 0.24804 0.24858 0.26146 0.26715 0.26785 0.27390 0.28727 0.28798 0.29518 0.29895 0.30976 0.31238 0.32253 0.33897 0.34632 0.34858 0.35191 0.36111 0.37234 0.37522 0.37664 0.38079 0.38252 0.39418 0.40587 0.40801 0.41399 0.41784 0.42777 0.42907 0.44349 0.45890 0.47287 0.47317 0.49653 0.49917 0.53231 0.53325 0.54498 0.56115 0.57237 0.59220 0.59720 0.61184 0.62700 0.63421 0.63841 0.64970 0.65409 0.66643 0.69121 0.69667 0.72556 0.73666 0.75971 0.77812 0.80336 0.81347 0.83317 0.86537 0.89842 0.89915 0.89947 0.90818 0.92442 0.95817 0.98538 1.01728 1.01771 1.03273 1.04284 1.04612 1.06165 1.09130 1.11183 1.14295 1.15740 1.17960 1.20296 1.24946 1.25541 1.26010 1.30304 1.34676 1.39734 1.46652 1.49224 1.67535 5.87944 5.91072 5.91324 8.81991 22.25491 22.40039 22.41774 22.52096 22.53365 22.56662 22.59726 22.60562 22.64863 22.65018 22.65465 22.70343 22.75816 22.77918 31.49868 41.53724 217.72300 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 28 29 Cl O N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.066161 -0.256106 -0.433789 0.139194 0.306902 0.192489 -0.336742 -0.343911 -0.363786 -0.363758 -0.116721 -0.219357 -0.219288 -0.219291 -0.236273 0.201311 -0.801474 0.273226 0.315612 0.254669 0.254662 0.336579 0.256069 0.233475 0.233473 0.234103 0.238656 0.267647 0.238588 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 Cl O N C C C C C C C C C C C C C C -0.066161 -0.256106 -0.097210 0.139194 0.306902 0.192489 -0.063516 -0.028298 -0.109117 -0.109096 -0.116721 0.036712 0.014187 0.014182 -0.002170 0.201311 -0.056583 0.00000 -2.01263593e+00 -8.80379411e-01 -2.06986228e-04 2.24525143e+02 4.06795483e+00 1.80347916e+02 -4.85659629e-03 1.16742088e-02 1.10784521e+02 -74.8884 -40.7707 -7.4244 -5.2173 -0.0019 -0.0013 -0.0011 7.7047 55.9887 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 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|A|A|A|A|A|A -74.8847 -40.7665 55.9884 57.8922 61.7753 91.3047 123.8239 153.4650 213.8796 240.6514 261.2769 278.1653 311.2754 365.9839 397.2257 398.5866 425.8700 483.5074 530.1233 567.9966 584.0738 593.7150 615.5405 618.0238 670.8083 680.5512 707.7212 745.3662 760.3684 777.3271 826.6894 844.9121 859.6834 882.1115 926.9927 932.8741 980.7518 982.4719 986.5839 987.8370 999.8827 1004.2677 1031.5335 1035.9064 1076.2686 1081.2142 1126.6890 1173.6493 1187.2805 1215.9831 1229.6629 1265.5232 1298.4055 1309.4052 1361.3798 1366.2196 1377.0017 1395.1332 1427.9374 1439.0214 1459.3672 1466.9228 1482.8159 1505.0271 1578.7417 1581.0396 1602.7534 1613.1211 1630.1092 2988.5319 3073.1598 3126.8583 3131.7164 3138.6860 3143.3051 3152.4441 3164.2693 3165.2205 3167.4734 3192.5425 3491.3385 1.0452 3.8877 5.3378 7.6088 3.9761 4.5341 6.9031 5.0180 5.2473 6.7413 4.8966 5.9020 6.5441 4.3547 4.8101 2.8424 5.0743 3.3018 3.8466 4.5455 3.1202 4.3363 6.2229 6.9941 6.3423 1.1852 1.7487 4.5001 3.5412 2.4461 5.0613 1.3868 1.2436 1.3856 1.5303 4.5864 1.3787 1.3120 3.8792 1.9677 1.3831 4.6044 1.6627 2.0508 1.6091 2.0825 1.5226 1.0536 1.1168 3.0076 1.8554 1.4565 2.6904 1.3829 7.1057 6.5779 1.2645 3.9160 2.1921 1.5069 1.5717 1.0465 2.2596 2.6244 5.9663 5.9443 6.3067 6.6062 4.8738 1.0384 1.0982 1.0849 1.0880 1.0981 1.0926 1.0968 1.0922 1.0919 1.1018 1.0955 1.0764 0.0035 0.0038 0.0099 0.0150 0.0089 0.0223 0.0624 0.0696 0.1414 0.2300 0.1969 0.2691 0.3736 0.3437 0.4472 0.2661 0.5422 0.4548 0.6369 0.8640 0.6271 0.9006 1.3892 1.5740 1.6815 0.3234 0.5160 1.4730 1.2063 0.8708 2.0380 0.5833 0.5415 0.6352 0.7748 2.3516 0.7813 0.7462 2.2246 1.1313 0.8147 2.7361 1.0424 1.2967 1.0982 1.4343 1.1388 0.8551 0.9275 2.6202 1.6529 1.3744 2.6723 1.3970 7.7592 7.2339 1.4127 4.4908 2.6335 1.8385 1.9722 1.3268 2.9273 3.5024 8.7615 8.7546 9.5453 10.1283 7.6305 5.4641 6.1111 6.2497 6.2870 6.3735 6.3604 6.4221 6.4433 6.4451 6.5128 6.5787 7.7302 0.1812 0.0051 0.0458 4.3970 2.3583 3.1037 3.8051 0.1221 4.0586 0.8371 0.0829 0.8721 3.5999 0.0083 1.1321 0.0145 18.2173 16.9303 16.0993 3.6158 0.2992 6.8876 0.0381 6.7367 14.5019 38.7805 54.8223 3.7255 41.3230 13.5286 13.2936 50.6741 0.9708 12.0389 0.5027 14.2262 0.0295 4.8036 1.9386 17.1324 2.1092 14.8202 6.9062 14.4993 8.2906 18.3093 2.9465 0.0119 1.6897 28.1748 35.3791 19.9890 45.4381 0.3816 69.8920 0.0009 57.0684 101.6008 8.1544 122.9038 57.4738 21.8030 58.8608 414.2936 45.1434 1.7447 4.9178 9.3242 120.7084 6.9655 13.2515 1.7480 0.1267 8.2567 12.1259 28.9197 2.0823 1.1012 21.4122 9.0689 58.8849 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 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