Gaussian 09 GINC-KIMIK2033 CBGUSER 000224481 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 233.6088999999999 0 1 AuxInfo=1/0/N:16,17,11,13,12,14,7,9,8,10,15,4,5,6,1,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19498.inp" -scrdir="/scratch/" chk=000224481.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 000224481 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 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 15 6 4 5 6 7 9 8 10 15 11 18 12 19 13 20 14 21 16 22 17 23 16 24 17 25 26 27 28 29 1.768 1.2093 1.4563 1.4479 1.4218 1.4034 1.4044 1.4086 1.4062 1.5204 1.3972 1.0902 1.3957 1.0883 1.3967 1.0897 1.3959 1.0935 1.3989 1.0904 1.3982 1.0897 1.3992 1.0903 1.3982 1.0902 1.1104 1.1107 1.0894 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 2 2 3 4 4 11 5 5 12 4 4 13 5 5 14 7 7 16 8 8 17 9 9 16 10 10 17 1 1 1 6 6 26 11 11 13 12 12 14 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 15 15 15 16 16 16 17 17 17 5 6 6 7 9 9 8 10 10 3 15 15 11 18 18 12 19 19 13 20 20 14 21 21 16 22 22 17 23 23 16 24 24 17 25 25 6 26 27 26 27 27 13 28 28 14 29 29 116.9456 119.9685 123.0833 119.187 119.7378 121.075 119.1183 120.6705 120.2068 121.6826 123.5565 114.7599 119.0538 120.2952 120.648 119.4427 121.0018 119.555 119.0522 120.3981 120.5438 119.4012 120.7972 119.7908 120.347 119.6741 119.9788 120.6203 119.469 119.9104 120.3395 119.7091 119.9508 120.7098 119.3335 119.9567 108.9081 108.549 108.5007 111.2942 111.8675 107.629 120.1291 119.9409 119.9294 119.6179 120.1956 120.1862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 2 2 2 3 3 3 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 7 9 7 9 8 10 8 10 2 15 2 15 11 18 11 18 13 20 13 20 12 19 12 19 14 21 14 21 1 26 27 1 26 27 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 13 28 13 28 14 29 14 29 11 28 11 28 12 29 12 29 -78.7725 101.3754 101.7959 -78.0562 -24.7923 154.4474 154.62 -26.1403 177.9768 -2.3684 -1.4185 178.2363 -179.3461 1.2769 0.504 -178.873 179.2119 -1.6603 -0.6374 178.4905 178.9631 -1.2939 -0.2802 179.4628 -179.2162 1.9804 0.0152 -178.7882 6.491 -113.1398 126.4177 -173.1565 67.2127 -53.2297 0.0071 -179.8996 179.3818 -0.5248 0.2426 -179.9565 -179.5042 0.2968 0.2608 179.9752 -178.8658 0.8486 0.2922 -179.6848 179.1078 -0.8692 -0.3764 179.8968 179.5299 -0.1968 0.0601 179.8535 -179.74 0.0534 0.2401 179.967 -179.4735 0.2533 -0.3311 179.8755 179.6458 -0.1477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7732 LenP2D= 25689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.80D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00394 0.01107 0.01401 0.01632 0.01890 0.01978 0.02015 0.02043 0.02078 0.02092 0.02104 0.02109 0.02113 0.02114 0.02119 0.02122 0.02127 0.02134 0.02146 0.02238 0.02479 0.02727 0.03979 0.05949 0.07855 0.13792 0.15211 0.15401 0.15846 0.15957 0.15997 0.16003 0.16004 0.16006 0.16030 0.16056 0.16333 0.19896 0.21841 0.21930 0.21971 0.22054 0.23033 0.23648 0.23941 0.24919 0.25252 0.25579 0.26476 0.29979 0.32492 0.32634 0.34249 0.34764 0.34770 0.34780 0.34831 0.34854 0.34880 0.34980 0.35022 0.35098 0.35430 0.36815 0.38821 0.41267 0.41680 0.41717 0.41903 0.44089 0.44978 0.45287 0.45735 0.45970 0.46184 0.46414 0.52152 0.60698 0.74710 0.80124 RFO step: Lambda=-8.20929733D-09. 1 2 3 0.00185586 0.00000155 0.00000000 0.00000091 0.00000007 0.00000007 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 3.58673 2.39478 2.76323 2.74311 2.66196 2.66894 2.67334 2.69186 2.69241 2.88925 2.67114 2.06691 2.66334 2.06474 2.66997 2.07024 2.66716 2.05786 2.67278 2.06946 2.66939 2.07053 2.67465 2.06977 2.66869 2.07087 2.07320 2.07284 2.07003 2.06954 2.04169 2.07236 2.16896 2.09706 2.08124 2.10472 2.06923 2.14113 2.07276 2.16927 2.06950 2.04439 2.08579 2.08490 2.11246 2.10458 2.10209 2.07650 2.08864 2.08432 2.11020 2.09092 2.09002 2.10222 2.09866 2.08774 2.09678 2.10662 2.07787 2.09869 2.09495 2.09072 2.09751 2.11877 2.06987 2.09455 1.91943 1.83053 1.83871 1.88771 2.01818 1.95965 2.09350 2.09514 2.09455 2.07272 2.10444 2.10603 -1.56419 1.55758 1.59709 -1.56433 -0.00182 3.12781 3.11889 -0.03467 3.03772 -0.11113 -0.08264 3.05169 3.13681 -0.01371 0.01531 -3.13521 -3.13894 -0.00445 -0.01725 3.11723 3.12824 -0.00789 -0.00186 -3.13799 -3.12593 0.02374 0.00367 -3.12984 1.63308 -0.35665 -2.57086 -1.50168 2.79177 0.57757 -0.00463 3.13203 -3.13715 -0.00049 -0.00040 -3.13964 3.13581 -0.00342 0.00847 -3.13665 -3.12591 0.01216 -0.00332 3.14029 3.13014 -0.00943 -0.00400 3.13899 -3.14064 0.00235 0.00084 -3.14109 3.14005 -0.00188 0.00206 -3.14093 -3.13599 0.00421 0.00103 -3.14023 3.14058 -0.00068 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 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 0.00000 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 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00006 0.00007 0.00004 -0.00004 0.00000 -0.00003 0.00007 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00001 0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00090 -0.00089 -0.00092 -0.00091 0.00185 0.00196 0.00186 0.00198 0.00016 0.00021 0.00014 0.00019 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00009 0.00011 -0.00002 0.00000 -0.00010 -0.00022 0.00001 -0.00010 -0.00025 -0.00026 -0.00021 -0.00029 -0.00030 -0.00025 -0.00003 -0.00001 0.00000 0.00002 0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00012 0.00013 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00005 -0.00001 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00004 0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00032 -0.00042 -0.00015 -0.00026 0.00070 0.00059 0.00052 0.00041 -0.00025 -0.00022 -0.00007 -0.00004 -0.00005 0.00000 0.00005 0.00010 0.00006 0.00004 -0.00004 -0.00006 -0.00001 -0.00003 0.00009 0.00007 0.00000 -0.00018 -0.00010 -0.00029 -0.00005 -0.00001 -0.00006 -0.00008 -0.00004 -0.00009 -0.00001 0.00002 -0.00007 -0.00003 -0.00001 -0.00006 0.00000 -0.00004 -0.00001 0.00003 0.00001 0.00005 0.00005 0.00001 0.00023 0.00019 -0.00003 0.00002 -0.00007 -0.00002 -0.00004 -0.00001 0.00001 0.00004 0.00005 -0.00001 0.00001 -0.00005 0.00002 -0.00001 0.00006 0.00003 -0.00004 0.00004 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00007 0.00004 -0.00007 0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00007 -0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00122 -0.00132 -0.00107 -0.00116 0.00254 0.00255 0.00238 0.00239 -0.00009 -0.00001 0.00007 0.00015 -0.00003 -0.00001 0.00007 0.00009 0.00006 0.00005 -0.00003 -0.00005 0.00007 0.00008 0.00006 0.00007 -0.00010 -0.00040 -0.00009 -0.00039 -0.00030 -0.00027 -0.00027 -0.00037 -0.00034 -0.00034 -0.00005 0.00001 -0.00006 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00002 -0.00001 0.00004 0.00005 0.00002 0.00035 0.00032 -0.00001 0.00003 -0.00007 -0.00002 -0.00005 0.00000 -0.00003 0.00002 0.00005 0.00000 0.00000 -0.00005 0.00002 -0.00003 0.00005 0.00001 3.58669 2.39482 2.76325 2.74312 2.66194 2.66894 2.67334 2.69188 2.69243 2.88923 2.67115 2.06690 2.66333 2.06473 2.66994 2.07024 2.66716 2.05787 2.67275 2.06946 2.66939 2.07053 2.67468 2.06977 2.66869 2.07087 2.07320 2.07283 2.07003 2.06953 2.04167 2.07231 2.16902 2.09710 2.08117 2.10474 2.06922 2.14118 2.07273 2.16929 2.06946 2.04441 2.08578 2.08492 2.11245 2.10459 2.10214 2.07644 2.08862 2.08431 2.11024 2.09093 2.08997 2.10227 2.09865 2.08775 2.09678 2.10664 2.07785 2.09870 2.09496 2.09072 2.09750 2.11878 2.06984 2.09456 1.91944 1.83052 1.83872 1.88767 2.01820 1.95967 2.09350 2.09513 2.09455 2.07270 2.10444 2.10604 -1.56542 1.55626 1.59601 -1.56549 0.00073 3.13036 3.12127 -0.03228 3.03763 -0.11115 -0.08257 3.05184 3.13679 -0.01371 0.01538 -3.13512 -3.13888 -0.00441 -0.01729 3.11718 3.12832 -0.00781 -0.00180 -3.13793 -3.12603 0.02334 0.00358 -3.13023 1.63279 -0.35692 -2.57113 -1.50205 2.79143 0.57723 -0.00467 3.13204 -3.13721 -0.00050 -0.00039 -3.13965 3.13581 -0.00344 0.00844 -3.13662 -3.12592 0.01220 -0.00327 3.14031 3.13049 -0.00911 -0.00402 3.13902 -3.14071 0.00233 0.00079 -3.14109 3.14002 -0.00186 0.00211 -3.14092 -3.13599 0.00416 0.00105 -3.14025 3.14063 -0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.008948 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.224300e-08 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 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 15 6 4 5 6 7 9 8 10 15 11 18 12 19 13 20 14 21 16 22 17 23 16 24 17 25 26 27 28 29 1.898 1.2673 1.4622 1.4516 1.4086 1.4123 1.4147 1.4245 1.4248 1.5289 1.4135 1.0938 1.4094 1.0926 1.4129 1.0955 1.4114 1.089 1.4144 1.0951 1.4126 1.0957 1.4154 1.0953 1.4122 1.0959 1.0971 1.0969 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 5 3 3 7 3 3 8 2 2 3 4 4 11 5 5 12 4 4 13 5 5 14 7 7 16 8 8 17 9 9 16 10 10 17 1 1 1 6 6 26 11 11 13 12 12 14 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 15 15 15 16 16 16 17 17 17 5 6 6 7 9 9 8 10 10 3 15 15 11 18 18 12 19 19 13 20 20 14 21 21 16 22 22 17 23 23 16 24 24 17 25 25 6 26 27 26 27 27 13 28 28 14 29 29 116.9802 118.7372 124.2721 120.1525 119.2463 120.5914 118.5584 122.6778 118.7603 124.2902 118.5736 117.1349 119.5071 119.4559 121.035 120.5834 120.441 118.9749 119.6702 119.4229 120.9056 119.801 119.7492 120.4482 120.2441 119.6189 120.1364 120.7007 119.0534 120.2458 120.0317 119.7895 120.1785 121.3963 118.595 120.0086 109.975 104.8815 105.3505 108.158 115.6331 112.2798 119.9485 120.0426 120.0089 118.758 120.5756 120.6664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 7 7 3 3 10 10 3 3 8 8 2 2 2 3 3 3 4 4 18 18 5 5 19 19 4 4 20 20 5 5 21 21 7 7 22 22 8 8 23 23 9 9 24 24 10 10 25 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 15 15 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 7 9 7 9 8 10 8 10 2 15 2 15 11 18 11 18 13 20 13 20 12 19 12 19 14 21 14 21 1 26 27 1 26 27 16 22 16 22 17 23 17 23 16 24 16 24 17 25 17 25 13 28 13 28 14 29 14 29 11 28 11 28 12 29 12 -89.6216 89.2427 91.5063 -89.6293 -0.1041 179.2102 178.6991 -1.9866 174.0487 -6.3673 -4.7349 174.8491 179.7261 -0.7853 0.8772 -179.6342 -179.8478 -0.2551 -0.9886 178.6042 179.235 -0.4523 -0.1066 -179.7938 -179.1024 1.3603 0.2105 -179.3268 93.5687 -20.4347 -147.2994 -86.0399 159.9567 33.092 -0.2651 179.4524 -179.7454 -0.028 -0.0229 -179.888 179.6689 -0.1962 0.4854 -179.7167 -179.1012 0.6967 -0.1901 179.9254 179.3439 -0.5406 -0.2294 179.8508 -179.9453 0.1348 0.0479 -179.9711 179.9114 -0.1075 0.1182 -179.9619 -179.6788 0.241 0.0593 -179.9218 179.9421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:16,17,11,13,12,14,7,9,8,10,15,4,5,6,1,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844474 0.000000 3.997792 2.300019 0.000000 4.541266 3.605308 1.456258 0.000000 5.196537 2.853378 1.447888 2.475475 0.000000 2.679465 1.209303 1.421816 2.492148 2.522970 0.000000 5.208125 4.506628 2.466515 1.403447 3.220751 3.429725 0.000000 6.409760 4.186021 2.462832 2.846266 1.408627 3.748011 3.480762 0.000000 4.945484 4.352639 2.474241 1.404377 3.415278 3.252663 2.444711 3.462121 0.000000 5.451894 2.763238 2.480073 3.736580 1.406161 2.991021 4.319786 2.440214 4.756394 0.000000 6.112012 5.793063 3.742910 2.413766 4.491002 4.651666 1.397174 4.475293 2.806923 5.664552 0.000000 7.595156 5.123458 3.740007 4.221653 2.421810 4.916865 4.695238 1.395736 4.817647 2.802183 5.632010 0.000000 5.889544 5.674104 3.747679 2.414154 4.631835 4.522694 2.807132 4.462258 1.396715 6.001750 2.424807 5.735219 0.000000 6.813186 4.054706 3.750701 4.861056 2.419344 4.371820 5.342850 2.800172 5.808507 1.395942 6.609719 2.417101 6.989179 0.000000 1.767972 2.409718 2.478708 2.789105 3.852615 1.520418 3.551847 4.913522 3.230517 4.473559 4.472669 6.201560 4.222247 5.861833 0.000000 6.412069 6.284612 4.241755 2.785556 5.071348 5.096931 2.425663 4.893721 2.425501 6.385137 1.398864 6.096873 1.399242 7.338178 4.753811 0.000000 7.776258 5.078631 4.248122 5.063403 2.800420 5.175538 5.505389 2.427143 5.842413 2.428432 6.602465 1.398196 6.884991 1.398231 6.607581 7.222296 0.000000 5.337341 4.462313 2.684049 2.168387 3.200370 3.552581 1.090207 3.638019 3.430780 4.009684 2.166471 4.684170 3.897263 4.978156 3.855770 3.416910 5.269373 0.000000 6.588992 4.718815 2.694389 2.525700 2.178954 4.050937 3.172890 1.088305 2.798191 3.431986 3.895996 2.151975 3.601722 3.888382 4.953831 4.081528 3.408322 3.618829 0.000000 4.880939 4.186376 2.697885 2.169858 3.538562 3.248119 3.430768 3.603063 1.089653 4.805358 3.896426 4.895527 2.164496 5.827557 3.323370 3.415582 5.874081 4.328639 3.017807 0.000000 4.809928 2.153355 2.722126 4.101041 2.178904 2.703162 4.664196 3.435842 5.171910 1.093513 6.057175 3.895552 6.452924 2.158991 4.141954 6.828231 3.415724 4.267346 4.344586 5.202252 0.000000 6.832914 6.598301 4.620171 3.403553 5.266647 5.497699 2.156277 5.234146 3.897310 6.327768 1.090405 6.265902 3.412392 7.198783 5.293278 2.161055 7.177433 2.492777 4.718867 4.986780 6.696571 0.000000 8.532387 6.142251 4.612804 4.854795 3.408632 5.859952 5.254668 2.152171 5.261307 3.891842 5.985756 1.089661 5.993539 3.405334 7.062259 6.326410 2.159106 5.336033 2.468620 5.342881 4.985192 6.573794 0.000000 6.477052 6.412427 4.627331 3.404195 5.479333 5.303449 3.897419 5.214140 2.156158 6.858404 3.412046 6.429936 1.090306 7.810153 4.914698 2.161014 7.634713 4.987535 4.282717 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8.813973 6.071915 5.335445 6.119120 3.887758 6.240182 6.502437 3.411422 6.862208 3.412342 7.544651 2.160219 7.855764 2.160151 7.685999 8.164838 1.087338 6.229044 4.302965 6.875396 4.310059 8.061235 2.488434 8.573174 2.489368 8.053443 7.969541 9.073539 0.000000 0.4712753 0.3618614 0.2234017 -9.96055 -9.95219 -9.92881 -9.92834 -9.92825 -9.92773 -9.92695 -9.90538 -9.90483 -9.90195 -9.90002 -9.89807 -9.17071 -6.99683 -6.98215 -6.98198 -0.99411 -0.88569 -0.80347 -0.79896 -0.77777 -0.70642 -0.70260 -0.68694 -0.67881 -0.63914 -0.58424 -0.57597 -0.56314 -0.54626 -0.51506 -0.49781 -0.46501 -0.46013 -0.44785 -0.43842 -0.42685 -0.41503 -0.40319 -0.40150 -0.39617 -0.38032 -0.37833 -0.36686 -0.35831 -0.35203 -0.33995 -0.33076 -0.32965 -0.31643 -0.30576 -0.26696 -0.25932 -0.25805 -0.25044 -0.24980 -0.23016 -0.21828 -0.19777 -0.06624 -0.06245 -0.05021 -0.03370 -0.00810 0.01027 0.06198 0.07063 0.09184 0.09871 0.10442 0.11433 0.12213 0.12517 0.12791 0.13479 0.14162 0.14633 0.15019 0.15470 0.16595 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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 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 0.74382 1.22405 0.97398 1.01140 1.08622 0.91932 1.80358 1.78225 1.80267 0.22713 0.22885 0.22747 0.93558 0.66480 0.92102 0.95903 0.51148 0.95140 1.13244 0.85922 0.97287 0.83887 1.16650 1.22964 1.01845 0.27256 0.33568 0.36406 1.15916 0.83099 0.80999 0.78832 0.94793 0.95591 1.18488 0.11758 0.09598 0.45039 1.17436 0.81394 0.75951 0.38671 0.81771 0.82696 0.93432 -0.03085 0.07722 -0.10530 1.17440 0.81403 0.76537 0.31345 0.83441 0.89781 0.84201 -0.09656 -0.05520 0.11805 1.17448 0.81412 0.79111 0.19469 0.91446 0.84194 0.75611 0.01291 0.10851 0.14669 1.17437 0.81400 0.75466 0.53038 0.88812 0.82061 0.91801 0.13371 0.13980 0.17913 1.17432 0.81403 0.75292 0.51690 0.94537 0.89107 0.80690 0.12408 0.10877 0.22167 1.17436 0.81401 0.75350 0.52663 0.88215 0.83114 0.91872 0.08882 0.21853 0.18280 1.17434 0.81405 0.75340 0.53432 0.90405 0.93404 0.79767 0.01371 0.18393 0.22718 1.17439 0.81412 0.75703 0.51795 0.87305 0.82115 0.92593 0.04362 0.18323 0.09441 1.17438 0.81411 0.75512 0.51880 0.91563 0.90756 0.79967 -0.04031 0.17050 0.21739 1.17439 0.81412 0.75679 0.51694 0.87997 0.81498 0.92600 0.10811 0.12360 0.09641 1.17439 0.81409 0.75584 0.52502 0.93569 0.89150 0.79364 0.11282 0.03426 0.20007 1.17425 0.81404 0.71940 0.86276 0.93127 0.77339 0.97119 0.17395 0.06641 0.27006 1.17439 0.81414 0.75650 0.53081 0.89240 0.82462 0.90158 0.16073 0.19011 -0.00646 1.17437 0.81415 0.75487 0.51803 0.93273 0.89262 0.79993 0.11216 0.06584 0.18566 0.51443 0.21742 0.51753 0.22516 0.51564 0.20771 0.50788 0.20095 0.51718 0.24470 0.51900 0.25216 0.51738 0.24364 0.51840 0.24915 0.50324 0.19846 0.50179 0.20879 0.51758 0.24323 0.51954 0.24770 -2.8710 -4.8331 0.1395 5.6233 -93.6960 -119.3336 -100.5831 1.2979 -2.8235 0.7813 10.8415 -14.7960 3.9545 1.2979 -2.8235 0.7813 47.7901 -172.1787 25.6005 9.8301 -65.5977 10.8654 -5.8203 -36.4032 19.1761 -14.8513 -2973.7869 -2958.1771 -438.0023 249.0790 -142.8592 197.6603 183.0831 -95.6376 185.0434 -952.4230 -612.9343 -518.7796 40.4193 -9.1366 82.1127 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:16,17,11,13,12,14,7,9,8,10,15,4,5,6,1,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.523523 0.000000 3.520772 2.366784 0.000000 3.630649 3.659876 1.462241 0.000000 4.757200 2.945440 1.451590 2.484192 0.000000 2.814733 1.267261 1.408650 2.470446 2.528703 0.000000 3.452656 4.534319 2.491498 1.412344 3.339784 3.348546 0.000000 5.720746 4.357567 2.472493 2.796441 1.424471 3.793800 3.412622 0.000000 4.629367 4.449770 2.482081 1.414672 3.325947 3.322974 2.455531 3.398921 0.000000 5.381807 2.800951 2.523954 3.818410 1.424764 3.014569 4.640252 2.451954 4.633224 0.000000 4.336687 5.842553 3.782270 2.441157 4.593348 4.608553 1.413504 4.393009 2.828574 5.956749 0.000000 6.982793 5.318113 3.772446 4.204386 2.461380 4.986216 4.720841 1.409380 4.714799 2.827298 5.621852 0.000000 5.318952 5.777336 3.777251 2.444659 4.584858 4.590282 2.832924 4.384749 1.412887 5.952386 2.449989 5.619097 0.000000 6.708008 4.147793 3.801740 4.934386 2.453735 4.424120 5.661458 2.811700 5.659863 1.411402 6.900541 2.430893 6.900573 0.000000 1.898016 2.407688 2.507282 2.813931 3.884285 1.528923 3.396145 4.968471 3.469014 4.532744 4.378861 6.276402 4.435174 5.938354 0.000000 5.194166 6.368519 4.283729 2.821543 5.104407 5.116471 2.452019 4.807808 2.449730 6.516078 1.414372 6.023564 1.415366 7.445466 4.821237 0.000000 7.424159 5.248623 4.306137 5.108647 2.855362 5.255500 5.714247 2.452474 5.712805 2.462343 6.778138 1.412583 6.778762 1.412212 6.700305 7.254718 0.000000 3.137381 4.444639 2.702804 2.170329 3.397158 3.404403 1.093764 3.597879 3.440817 4.507831 2.188258 4.786885 3.926589 5.494212 3.549219 3.449136 5.629493 0.000000 5.696162 4.912227 2.692664 2.402070 2.190895 4.100830 2.841306 1.092614 2.824163 3.448922 3.556016 2.161506 3.545406 3.904136 5.006443 3.862264 3.433040 3.254835 0.000000 5.169947 4.294925 2.686575 2.173513 3.365355 3.364975 3.441755 3.562495 1.095524 4.487941 3.923913 4.762185 2.187796 5.481216 3.682621 3.448459 5.613851 4.334822 3.215859 0.000000 5.068620 2.062414 2.762830 4.206018 2.180728 2.702541 5.057193 3.440857 5.045464 1.088974 6.428205 3.916229 6.419635 2.176161 4.194737 7.011727 3.447014 4.865176 4.354703 4.839858 0.000000 4.696833 6.629859 4.662867 3.432466 5.410173 5.427905 2.174244 5.156630 3.923680 6.722236 1.095110 6.287337 3.443389 7.611308 5.119903 2.180593 7.442074 2.518686 4.330271 5.019000 7.192845 0.000000 7.783565 6.359756 4.636544 4.802078 3.446609 5.932135 5.171290 2.164874 5.166497 3.922895 5.850698 1.095675 5.849112 3.429660 7.132154 6.164614 2.180622 5.300502 2.470761 5.276870 5.011833 6.438232 0.000000 6.239981 6.528775 4.655594 3.436933 5.395813 5.401695 3.928194 5.141117 2.175666 6.713936 3.443668 6.279209 1.095276 7.609024 5.208211 2.182078 7.439751 5.021845 4.311375 2.519773 7.178647 4.350408 6.431176 0.000000 7.342877 4.547622 4.681624 5.916693 3.438641 5.076438 6.650272 3.907497 6.650894 2.161830 7.929625 3.428320 7.931252 1.095858 6.597960 8.500351 2.177897 6.413017 4.999975 6.404876 2.487870 8.624027 4.342961 8.624529 0.000000 2.423971 2.507226 3.380861 3.842906 4.652730 2.141653 4.491259 5.845355 4.331396 5.069900 5.427560 7.095957 5.295630 6.476105 1.097092 5.778903 7.380209 4.616155 5.973444 4.350501 4.528997 6.153836 8.004701 5.949667 7.006436 0.000000 2.430621 3.298293 2.733698 2.485885 4.177435 2.234237 3.076789 5.030571 2.794261 5.073895 3.776883 6.409276 3.550847 6.441380 1.096897 3.979663 7.028006 3.532791 4.848221 3.104358 4.913917 4.587516 7.153203 4.258489 7.207547 1.821890 0.000000 6.049433 7.441916 5.379139 3.916949 6.170684 6.184768 3.443888 5.776401 3.441995 7.588612 2.179839 6.916119 2.180372 8.474676 5.784594 1.095414 8.201151 4.355763 4.772981 4.355453 8.104283 2.512596 6.938129 2.513814 9.541185 6.699826 4.884238 0.000000 8.479410 6.253268 5.401224 6.170359 3.950512 6.331130 6.725498 3.445980 6.726542 3.454167 7.733792 2.183707 7.736574 2.184339 7.787741 8.195541 1.095151 6.614470 4.335970 6.602496 4.351143 8.351139 2.521565 8.351993 2.518863 8.448344 8.122249 9.099361 0.000000 0.5445564 0.3467966 0.2437720 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= 198 198 198 198 198 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 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 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 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 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 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 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 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 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 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 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= 7768 LenP2D= 25698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.99D-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= 199 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1129.44791108679 -1129.36419084934 0.083720237457 -1129.62263003260 -0.258439183261 -1129.66108564202 -0.038455609419 -1129.73678967856 -0.075704036538 -1129.73909388055 -0.002304201998 -1129.73949529153 -0.000401410981 -1129.73958519022 -0.000089898687 -1129.73958761459 -0.000002424374 -1129.73991584836 -0.000328233766 -1129.73991609504 -0.000000246676 -1129.73991601200 0.000000083033 -1129.73991623824 -0.000000226240 -1129.73991625222 -0.000000013973 -1129.73991625451 -0.000000002295 -1129.73991625459 -0.000000000082 -1129.73991625459 0.000000000003 -1129.73991625 17 1.125832346016e+03 -5.110241692710e+03 1.625433615214e+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. -1.12954330e+00 -1.90150100e+00 5.48846871e-02 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 -0.005474752 0.039116082 -0.007602740 0.053605745 0.047951915 0.002671197 -0.006387204 -0.003383099 -0.000343817 0.011242185 0.010861190 0.000816306 -0.012909588 0.009218154 -0.001229595 -0.035659908 -0.055253275 0.001769006 0.004437806 0.000703636 -0.003587690 -0.005593587 -0.000991085 0.001491044 0.003539914 0.002988110 0.002526083 0.002766763 0.011462285 -0.007055853 -0.002822427 -0.006429528 -0.010379376 0.000576698 -0.009353659 0.004278974 -0.008148793 -0.001386044 0.009835923 0.008023097 0.002941487 -0.003023174 -0.016187332 -0.028335308 0.004181259 -0.009402156 -0.006167120 0.000460674 0.009679349 -0.005206634 0.001258414 0.002622281 0.001341996 -0.001722998 -0.003566055 -0.000737152 0.000627999 0.002243606 0.002394746 0.002473797 -0.000516486 -0.003410490 0.001395726 -0.001084228 -0.001654471 -0.002863693 -0.000102341 -0.003707383 0.001918878 -0.002081002 -0.000391991 0.002863727 0.002911433 0.001564738 -0.001536189 0.003488673 0.000261713 -0.004822024 0.003371684 0.000718558 0.004975317 -0.003360379 -0.002310779 -0.000027043 0.004787005 -0.002806592 0.000649868 0.055253275 0.012700678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1129.75372344248 -1129.75376430019 -0.000040857713 -1129.75376440119 -0.000000100998 -1129.75376443441 -0.000000033216 -1129.75376448849 -0.000000054081 -1129.75376448903 -0.000000000540 -1129.75376448907 -0.000000000046 -1129.75376448912 -0.000000000044 -1129.75376448911 0.000000000008 -1129.75376449 9 1.125040114060e+03 -5.119580697163e+03 1.630583904334e+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 -100.696326 -18.752008 -14.065312 -10.021105 -9.968013 -9.966503 -9.959593 -9.931327 -9.930623 -9.929792 -9.928972 -9.928592 -9.909893 -9.909223 -9.906809 -9.905743 -9.900450 -9.174734 -7.000983 -6.986775 -6.986392 -0.966670 -0.888316 -0.795912 -0.779062 -0.769086 -0.700433 -0.699503 -0.686957 -0.675554 -0.644122 -0.587775 -0.572327 -0.569624 -0.544420 -0.513807 -0.496987 -0.460133 -0.457837 -0.441824 -0.437560 -0.414243 -0.407579 -0.401338 -0.397104 -0.395948 -0.387149 -0.376166 -0.362865 -0.356761 -0.345125 -0.338011 -0.327049 -0.323336 -0.319694 -0.303911 -0.271592 -0.265423 -0.262711 -0.251820 -0.246731 -0.227690 -0.212930 -0.202699 -0.086855 -0.066243 -0.062121 -0.036744 -0.030841 0.013003 0.067996 0.070432 0.086932 0.100237 0.109405 0.113770 0.122221 0.124581 0.129433 0.133680 0.134924 0.137186 0.141699 0.148947 0.157282 0.179992 0.183593 0.195135 0.203034 0.209576 0.223721 0.233490 0.243925 0.253778 0.254953 0.265408 0.268666 0.269676 0.287004 0.296234 0.299688 0.301356 0.315084 0.320150 0.326796 0.332431 0.341636 0.349699 0.349886 0.357654 0.360981 0.369408 0.378982 0.382208 0.393135 0.398298 0.407032 0.408368 0.416074 0.420921 0.430017 0.433683 0.441059 0.447748 0.461378 0.475701 0.480138 0.496187 0.499499 0.529067 0.532960 0.566756 0.582164 0.591896 0.593896 0.605109 0.607758 0.616479 0.624890 0.649072 0.659458 0.669591 0.679436 0.693795 0.700380 0.706389 0.740941 0.749636 0.772025 0.790885 0.808859 0.864580 0.874927 0.892659 0.897124 0.912071 0.915739 0.938626 0.959906 0.985465 0.998523 1.008647 1.019155 1.024635 1.077277 1.080301 1.102134 1.113762 1.145801 1.149300 1.163119 1.226048 1.233044 1.248440 1.324620 1.335261 1.395329 1.475535 1.510853 1.535412 1.679973 5.902002 5.918995 5.935487 8.690274 22.271263 22.336439 22.407337 22.520569 22.538883 22.558481 22.564434 22.576360 22.618767 22.636369 22.648211 22.686784 22.751712 22.775205 31.543830 41.538008 217.564339 137.017131 29.117145 22.045274 15.958022 15.955531 15.955935 15.957364 15.954377 15.955959 15.956159 15.955382 15.954854 15.955574 15.954280 15.955600 15.956024 15.954154 21.398696 20.479539 20.497822 20.498408 2.429442 2.066695 1.535329 1.996207 2.028244 1.675404 1.621974 1.828912 1.662905 2.038208 1.605723 1.458055 1.616166 1.508162 1.434345 1.204066 1.279320 1.406186 1.311142 1.367928 1.297652 1.240562 1.522304 1.406430 1.311078 1.344321 1.347267 2.015860 1.532541 1.090836 1.443056 1.279286 1.487831 1.481282 1.394857 1.633465 2.316690 1.962461 1.281918 1.520532 1.143484 2.372271 1.586432 2.231288 1.476292 1.403042 1.418098 1.719823 2.223723 1.696992 1.456390 1.601838 1.663292 1.338817 1.268852 1.257285 1.333586 1.211950 1.498186 1.604811 1.284584 1.261024 1.541761 1.474215 1.400356 1.315092 1.762921 1.081346 1.376722 1.201447 1.167896 1.299468 1.287521 1.303250 1.304936 1.623738 1.548236 1.535631 1.412181 1.300697 1.415122 1.507644 1.731007 1.323894 1.954199 1.482434 1.771648 1.800068 1.713308 1.848876 1.878003 1.716973 2.066264 1.914384 1.789599 1.908825 1.791203 2.202475 2.074013 2.209323 1.784772 1.904494 1.851874 1.859317 2.172757 1.636864 2.936785 2.527900 1.684825 1.812140 2.205461 2.445659 2.637393 2.399426 2.557866 2.343418 2.908933 2.088355 2.339636 2.323562 2.053258 2.891461 2.779898 2.474264 2.775874 2.541780 2.693390 2.781885 2.824674 2.535915 2.787350 2.721293 2.964742 2.909158 2.957484 2.925465 2.927049 2.908210 3.056522 2.970519 2.995612 3.043341 3.067644 2.774867 3.201639 2.896463 2.943941 2.583299 2.598171 2.766299 2.626940 2.629359 2.773978 2.785476 2.714537 2.993572 3.009106 3.039688 4.226344 5.008133 16.518658 16.565971 16.522323 34.768208 57.407714 57.408252 57.406530 57.406894 57.406130 57.405122 57.407516 57.388197 57.393468 57.391533 57.396501 57.397662 57.382564 57.381851 80.070064 105.845480 561.753194 1.125040114060D+03 PT10018.800S Sat Dec 2 09:56:38 2017 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 0.025939 -0.190293 -0.341150 0.345406 0.392240 0.244979 -0.352805 -0.356014 -0.390658 -0.336683 -0.204871 -0.232858 -0.211304 -0.237319 -0.756726 -0.238833 -0.250368 0.268147 0.257306 0.276649 0.291168 0.238120 0.228834 0.238982 0.232447 0.298302 0.289420 0.239187 0.232760 0.00000 -9.96650 -9.95959 -9.93133 -9.93062 -9.92979 -9.92897 -9.92859 -9.90989 -9.90922 -9.90681 -9.90574 -9.90045 -9.17473 -7.00098 -6.98677 -6.98639 -0.96667 -0.88832 -0.79591 -0.77906 -0.76909 -0.70043 -0.69950 -0.68696 -0.67555 -0.64412 -0.58777 -0.57233 -0.56962 -0.54442 -0.51381 -0.49699 -0.46013 -0.45784 -0.44182 -0.43756 -0.41424 -0.40758 -0.40134 -0.39710 -0.39595 -0.38715 -0.37617 -0.36286 -0.35676 -0.34512 -0.33801 -0.32705 -0.32334 -0.31969 -0.30391 -0.27159 -0.26542 -0.26271 -0.25182 -0.24673 -0.22769 -0.21293 -0.20270 -0.08686 -0.06624 -0.06212 -0.03674 -0.03084 0.01300 0.06800 0.07043 0.08693 0.10024 0.10940 0.11377 0.12222 0.12458 0.12943 0.13368 0.13492 0.13719 0.14170 0.14895 0.15728 0.17999 0.18359 0.19514 0.20303 0.20958 0.22372 0.23349 0.24392 0.25378 0.25495 0.26541 0.26867 0.26968 0.28700 0.29623 0.29969 0.30136 0.31508 0.32015 0.32680 0.33243 0.34164 0.34970 0.34989 0.35765 0.36098 0.36941 0.37898 0.38221 0.39313 0.39830 0.40703 0.40837 0.41607 0.42092 0.43002 0.43368 0.44106 0.44775 0.46138 0.47570 0.48014 0.49619 0.49950 0.52907 0.53296 0.56676 0.58216 0.59190 0.59390 0.60511 0.60776 0.61648 0.62489 0.64907 0.65946 0.66959 0.67944 0.69380 0.70038 0.70639 0.74094 0.74964 0.77202 0.79088 0.80886 0.86458 0.87493 0.89266 0.89712 0.91207 0.91574 0.93863 0.95991 0.98546 0.99852 1.00865 1.01915 1.02463 1.07728 1.08030 1.10213 1.11376 1.14580 1.14930 1.16312 1.22605 1.23304 1.24844 1.32462 1.33526 1.39533 1.47554 1.51085 1.53541 1.67997 5.90200 5.91899 5.93549 8.69027 22.27126 22.33644 22.40734 22.52057 22.53888 22.55848 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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 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 0.74384 1.22402 0.97428 1.01183 1.08591 0.92726 1.80221 1.80315 1.78164 0.22787 0.22755 0.22949 0.91074 0.92514 0.64913 0.97892 0.97703 0.56113 1.13253 0.85917 0.97368 0.86820 1.16915 1.18425 1.02124 0.31317 0.34807 0.38353 1.15918 0.83098 0.81402 0.78397 0.95502 0.96376 1.16283 0.11541 0.06798 0.42945 1.17437 0.81396 0.75710 0.40452 0.80703 0.82080 0.94387 -0.00381 0.12688 -0.13829 1.17442 0.81406 0.76472 0.32994 0.83159 0.91406 0.81344 -0.09818 -0.11351 0.21470 1.17454 0.81417 0.79060 0.23609 0.89415 0.83135 0.75602 -0.00942 0.08585 0.16892 1.17441 0.81401 0.75699 0.53155 0.87114 0.80460 0.93373 0.10679 0.15651 0.17752 1.17434 0.81405 0.75273 0.52911 0.94744 0.90047 0.78014 0.11185 0.07727 0.24654 1.17439 0.81403 0.75301 0.53899 0.87056 0.81623 0.92597 0.10071 0.18787 0.16212 1.17436 0.81405 0.75284 0.55746 0.88926 0.97646 0.75706 -0.00251 0.18686 0.23547 1.17442 0.81414 0.75692 0.52957 0.86131 0.80805 0.93431 0.07865 0.17782 0.07407 1.17441 0.81412 0.75467 0.53492 0.91210 0.93782 0.75609 -0.04077 0.14970 0.24835 1.17442 0.81415 0.75617 0.52835 0.86408 0.80460 0.93469 0.09425 0.15403 0.08563 1.17442 0.81411 0.75552 0.53801 0.93425 0.91832 0.75034 0.11032 -0.01289 0.24357 1.17443 0.81398 0.73055 0.86350 0.91672 0.98686 0.69911 0.17586 0.27313 0.08925 1.17443 0.81416 0.75657 0.54471 0.87998 0.81233 0.90683 0.16827 0.20310 -0.02515 1.17441 0.81417 0.75490 0.52981 0.92967 0.91626 0.76089 0.10203 0.01913 0.24532 0.51167 0.21256 0.51498 0.22751 0.51246 0.22133 0.50523 0.17868 0.51457 0.24900 0.51610 0.25773 0.51465 0.24999 0.51566 0.25588 0.50574 0.19052 0.50823 0.19302 0.51478 0.25024 0.51567 0.25451 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 -0.041144 -0.253006 -0.282595 0.293568 0.354767 0.257742 -0.327243 -0.333937 -0.343881 -0.341308 -0.209254 -0.241402 -0.210388 -0.225978 -0.723401 -0.235234 -0.246589 0.275770 0.257511 0.266214 0.316088 0.236435 0.226170 0.235355 0.228458 0.303740 0.298742 0.234980 0.229820 0.00000 -9.80923255e-01 -1.43116400e+00 6.61855716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4933 -3.6377 1.6823 4.7201 -94.3473 -109.0429 -106.4211 0.3571 -3.1453 4.9500 8.9231 -5.7724 -3.1507 0.3571 -3.1453 4.9500 69.3098 -75.8459 80.7225 2.0990 -45.5401 39.2494 -0.9016 -25.9916 40.0617 -12.8471 -3092.2617 -2003.6315 -761.5567 211.2193 -243.1113 44.7100 302.7464 -255.5356 296.3214 -810.5667 -715.9081 -490.4577 99.6347 -85.5114 88.0617 0 -1129.7537645 4.588E-9 7.332E-6 6.6341193,-4.2916707,-2.3424486,0.2655025,-2.3384307,3.6802036 C01 [X(C14H12Cl1N1O1)] -0.9809233 -1.431164 0.6618557 @ 0.000007226 -0.000009466 -0.000004385 0.000004788 0.000021253 -0.000008340 0.000011225 0.000002759 -0.000008008 -0.000011881 0.000002390 0.000006344 -0.000005270 0.000006850 0.000005211 -0.000020327 -0.000025417 -0.000005415 0.000007380 0.000005077 -0.000001857 -0.000001993 -0.000004724 0.000002883 -0.000002771 0.000000631 0.000000721 0.000019532 -0.000002014 0.000006512 -0.000004687 -0.000004788 0.000003213 -0.000003031 0.000001233 0.000005848 0.000006526 0.000009565 0.000003141 -0.000004723 -0.000008193 0.000002874 0.000000865 0.000003668 -0.000016034 -0.000002665 0.000001964 -0.000008084 0.000001348 -0.000003871 0.000010507 0.000001538 -0.000006471 0.000000780 0.000003710 -0.000003065 0.000005370 -0.000000803 0.000008591 -0.000001282 -0.000001380 -0.000002808 -0.000005489 0.000001257 -0.000004649 0.000000570 -0.000004661 -0.000001107 0.000013156 -0.000003831 0.000009540 -0.000000703 -0.000000336 -0.000000684 0.000004448 0.000005673 -0.000000101 -0.000010223 0.000000826 0.000004002 -0.000013320 -0.000001390 0.000002412 0.000000797 -0.000002148 -0.000002580 0.000010765 233.6088999999999 AuxInfo=1/0/N:16,17,11,13,12,14,7,9,8,10,15,4,5,6,1,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000224481 EM64L-G09RevD.01 2-Dec-2017 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:16,17,11,13,12,14,7,9,8,10,15,4,5,6,1,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30362.inp" -scrdir="/scratch/" chk=000224481-Freq.chk nprocshared=4 mem=3GB #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 000224481 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| 0.000135 0.000040 0.044117 0.011410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1234.2028892102 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:16,17,11,13,12,14,7,9,8,10,15,4,5,6,1,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.523524 0.000000 3.520773 2.366785 0.000000 3.630649 3.659877 1.462241 0.000000 4.757201 2.945440 1.451591 2.484193 0.000000 2.814734 1.267261 1.408649 2.470446 2.528703 0.000000 3.452655 4.534319 2.491497 1.412344 3.339784 3.348545 0.000000 5.720746 4.357567 2.472494 2.796441 1.424471 3.793800 3.412622 0.000000 4.629367 4.449771 2.482080 1.414672 3.325947 3.322974 2.455530 3.398920 0.000000 5.381807 2.800950 2.523954 3.818410 1.424764 3.014568 4.640251 2.451954 4.633223 0.000000 4.336687 5.842554 3.782269 2.441157 4.593348 4.608552 1.413505 4.393009 2.828573 5.956749 0.000000 6.982793 5.318113 3.772446 4.204386 2.461379 4.986216 4.720841 1.409380 4.714798 2.827298 5.621851 0.000000 5.318952 5.777337 3.777250 2.444659 4.584858 4.590282 2.832924 4.384748 1.412887 5.952386 2.449989 5.619097 0.000000 6.708009 4.147792 3.801740 4.934386 2.453734 4.424120 5.661457 2.811701 5.659862 1.411402 6.900541 2.430893 6.900573 0.000000 1.898017 2.407688 2.507282 2.813931 3.884286 1.528923 3.396145 4.968472 3.469014 4.532744 4.378861 6.276402 4.435173 5.938354 0.000000 5.194166 6.368520 4.283728 2.821542 5.104407 5.116471 2.452020 4.807808 2.449730 6.516078 1.414372 6.023563 1.415366 7.445466 4.821237 0.000000 7.424159 5.248622 4.306138 5.108648 2.855362 5.255499 5.714247 2.452475 5.712805 2.462343 6.778138 1.412583 6.778762 1.412212 6.700305 7.254718 0.000000 3.137381 4.444639 2.702805 2.170329 3.397158 3.404403 1.093764 3.597879 3.440817 4.507831 2.188258 4.786885 3.926589 5.494212 3.549219 3.449136 5.629493 0.000000 5.696162 4.912227 2.692665 2.402070 2.190896 4.100830 2.841305 1.092614 2.824163 3.448922 3.556015 2.161506 3.545406 3.904136 5.006443 3.862264 3.433040 3.254835 0.000000 5.169947 4.294925 2.686574 2.173513 3.365355 3.364974 3.441754 3.562495 1.095524 4.487940 3.923913 4.762184 2.187796 5.481216 3.682620 3.448459 5.613850 4.334822 3.215858 0.000000 5.068620 2.062414 2.762831 4.206018 2.180728 2.702541 5.057193 3.440858 5.045464 1.088974 6.428205 3.916229 6.419636 2.176161 4.194737 7.011727 3.447014 4.865176 4.354704 4.839858 0.000000 4.696833 6.629859 4.662867 3.432465 5.410172 5.427904 2.174244 5.156629 3.923679 6.722236 1.095110 6.287337 3.443389 7.611308 5.119903 2.180593 7.442074 2.518686 4.330270 5.019000 7.192845 0.000000 7.783565 6.359757 4.636544 4.802078 3.446609 5.932135 5.171290 2.164874 5.166497 3.922895 5.850698 1.095676 5.849112 3.429661 7.132154 6.164613 2.180623 5.300502 2.470761 5.276870 5.011834 6.438231 0.000000 6.239981 6.528775 4.655593 3.436933 5.395813 5.401695 3.928194 5.141117 2.175666 6.713936 3.443667 6.279209 1.095276 7.609024 5.208211 2.182078 7.439751 5.021845 4.311375 2.519773 7.178647 4.350407 6.431175 0.000000 7.342877 4.547621 4.681625 5.916693 3.438641 5.076438 6.650272 3.907498 6.650894 2.161830 7.929625 3.428320 7.931251 1.095859 6.597960 8.500351 2.177897 6.413017 4.999976 6.404876 2.487870 8.624027 4.342962 8.624529 0.000000 2.423971 2.507226 3.380860 3.842906 4.652731 2.141654 4.491259 5.845356 4.331396 5.069900 5.427561 7.095956 5.295630 6.476104 1.097092 5.778903 7.380208 4.616156 5.973445 4.350501 4.528997 6.153836 8.004701 5.949667 7.006436 0.000000 2.430621 3.298293 2.733697 2.485884 4.177435 2.234236 3.076788 5.030570 2.794261 5.073894 3.776882 6.409275 3.550847 6.441380 1.096897 3.979663 7.028006 3.532792 4.848221 3.104357 4.913917 4.587516 7.153202 4.258489 7.207546 1.821891 0.000000 6.049433 7.441916 5.379139 3.916949 6.170684 6.184767 3.443889 5.776401 3.441995 7.588611 2.179839 6.916119 2.180372 8.474676 5.784594 1.095414 8.201152 4.355763 4.772980 4.355453 8.104284 2.512596 6.938129 2.513814 9.541185 6.699826 4.884237 0.000000 8.479411 6.253268 5.401225 6.170359 3.950512 6.331129 6.725499 3.445981 6.726542 3.454167 7.733792 2.183707 7.736574 2.184339 7.787741 8.195541 1.095152 6.614470 4.335971 6.602496 4.351143 8.351139 2.521566 8.351993 2.518863 8.448344 8.122248 9.099361 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:16,17,11,13,12,14,7,9,8,10,15,4,5,6,1,3,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:29ClO1NC3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s1s6;s11s13;s12s14;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5445564 0.3467966 0.2437720 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= 7768 LenP2D= 25698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.99D-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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1129.45665861519 -1129.24340631755 0.213252297645 -1129.60426138806 -0.360855070507 -1129.67118105741 -0.066919669352 -1129.74833232232 -0.077151264915 -1129.75284913488 -0.004516812555 -1129.75362700252 -0.000777867642 -1129.75374627645 -0.000119273931 -1129.75375838505 -0.000012108603 -1129.75375956390 -0.000001178843 -1129.75375873695 0.000000826949 -1129.75375999296 -0.000001256014 -1129.75376005275 -0.000000059784 -1129.75376015984 -0.000000107093 -1129.75376016399 -0.000000004155 -1129.75376016417 -0.000000000176 -1129.75376016420 -0.000000000026 -1129.75376016419 0.000000000009 -1129.75376016 18 1.125040151957e+03 -5.119580592905e+03 1.630583791573e+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= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388059. 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= 4.00D+02 9.55D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.81D-15 1.11D-09 XBig12= 1.20D+02 2.06D+00. 87 vectors produced by pass 2 Test12= 9.81D-15 1.11D-09 XBig12= 5.86D-01 7.33D-02. 87 vectors produced by pass 3 Test12= 9.81D-15 1.11D-09 XBig12= 3.75D-04 1.62D-03. 69 vectors produced by pass 4 Test12= 9.81D-15 1.11D-09 XBig12= 6.51D-08 2.66D-05. 12 vectors produced by pass 5 Test12= 9.81D-15 1.11D-09 XBig12= 5.65D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 9.81D-15 1.11D-09 XBig12= 1.62D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 432 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.694 11.168 175.793 -0.740 -5.661 120.340 346.394 30.856 362.235 -9.592 -20.834 246.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813S Sat Dec 2 10:04:21 2017 -100.69633 -18.75201 -14.06533 -10.02111 -9.96802 -9.96650 -9.95959 -9.93133 -9.93062 -9.92979 -9.92898 -9.92860 -9.90989 -9.90921 -9.90680 -9.90574 -9.90044 -9.17474 -7.00099 -6.98678 -6.98640 -0.96667 -0.88832 -0.79591 -0.77906 -0.76909 -0.70044 -0.69951 -0.68696 -0.67555 -0.64412 -0.58778 -0.57233 -0.56962 -0.54442 -0.51381 -0.49698 -0.46013 -0.45784 -0.44182 -0.43756 -0.41425 -0.40758 -0.40134 -0.39710 -0.39595 -0.38715 -0.37616 -0.36287 -0.35676 -0.34513 -0.33801 -0.32705 -0.32333 -0.31969 -0.30391 -0.27159 -0.26543 -0.26271 -0.25182 -0.24673 -0.22769 -0.21293 -0.20270 -0.08686 -0.06624 -0.06212 -0.03673 -0.03084 0.01300 0.06800 0.07043 0.08693 0.10024 0.10940 0.11376 0.12223 0.12458 0.12943 0.13368 0.13492 0.13718 0.14170 0.14894 0.15728 0.18000 0.18358 0.19514 0.20301 0.20958 0.22373 0.23349 0.24394 0.25378 0.25494 0.26543 0.26867 0.26968 0.28700 0.29625 0.29971 0.30135 0.31510 0.32015 0.32677 0.33244 0.34161 0.34970 0.34990 0.35766 0.36099 0.36943 0.37899 0.38223 0.39314 0.39831 0.40705 0.40834 0.41608 0.42093 0.43002 0.43370 0.44109 0.44775 0.46138 0.47571 0.48012 0.49619 0.49950 0.52909 0.53295 0.56674 0.58216 0.59190 0.59389 0.60509 0.60777 0.61648 0.62486 0.64906 0.65947 0.66958 0.67943 0.69377 0.70036 0.70637 0.74094 0.74962 0.77202 0.79088 0.80886 0.86457 0.87491 0.89266 0.89712 0.91208 0.91574 0.93864 0.95991 0.98547 0.99851 1.00869 1.01914 1.02462 1.07731 1.08034 1.10215 1.11381 1.14580 1.14930 1.16312 1.22605 1.23305 1.24844 1.32460 1.33525 1.39534 1.47554 1.51082 1.53535 1.67999 5.90201 5.91897 5.93550 8.69026 22.27127 22.33644 22.40733 22.52057 22.53888 22.55849 22.56444 22.57636 22.61877 22.63638 22.64821 22.68679 22.75171 22.77521 31.54381 41.53800 217.56433 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 -0.041218 -0.253008 -0.282586 0.293736 0.354698 0.257646 -0.327503 -0.333904 -0.343795 -0.341148 -0.209179 -0.241454 -0.210394 -0.225932 -0.723237 -0.235249 -0.246615 0.275867 0.257456 0.266160 0.316024 0.236398 0.226179 0.235367 0.228448 0.303729 0.298700 0.234991 0.229823 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 -0.041218 -0.253008 -0.282586 0.293736 0.354698 0.257646 -0.051636 -0.076448 -0.077636 -0.025124 0.027219 -0.015275 0.024973 0.002516 -0.120808 -0.000258 -0.016792 0.00000 4.79130535e-01 1.77229550e+00 2.79959671e-01 2.05694323e+02 1.11681845e+01 1.75793374e+02 -7.40490111e-01 -5.66086354e+00 1.20340044e+02 -12.4968 -7.3211 -3.0763 -0.0011 -0.0010 -0.0005 18.3187 36.3749 49.6760 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 18.2583 36.3546 49.6200 70.9746 83.4935 96.0793 164.0444 191.2820 224.6561 276.1493 303.5968 356.0658 389.2825 406.2126 410.8042 432.8588 493.1575 523.9727 561.0521 590.3345 614.7517 615.8166 645.9202 694.0779 695.4870 702.6765 738.5852 769.2004 772.5668 845.7150 853.9612 870.8220 919.2554 925.7745 940.9868 958.2244 978.7178 980.8603 984.4966 990.3795 1000.5885 1002.5603 1024.5248 1033.6496 1076.6320 1095.1106 1107.4941 1173.1186 1173.8172 1177.0184 1183.3236 1204.1533 1252.8881 1256.3091 1294.9527 1309.3916 1334.1422 1375.2031 1379.1392 1433.1217 1436.7853 1443.7079 1477.7190 1479.2643 1577.4738 1587.2436 1592.8011 1604.2369 1611.5955 3085.5706 3129.3528 3133.3320 3140.1084 3141.8503 3153.5290 3160.7537 3165.1555 3176.1306 3176.5958 3176.9639 3211.5450 4.2458 9.1198 6.4514 4.7208 5.0311 6.0079 9.7667 4.4610 4.7585 4.0941 5.1627 5.2678 4.1006 2.9247 2.8693 5.0824 4.1548 4.2554 4.1149 5.4125 6.3810 6.4149 6.9635 2.5361 3.6471 1.8399 6.5021 1.7358 1.8631 1.2531 1.2440 3.4783 1.5593 1.4152 1.8677 6.7111 1.3788 1.3716 5.7497 6.1139 1.3209 1.3072 2.0439 2.1950 1.5455 1.5356 1.3081 1.1918 1.0653 1.2844 1.4202 1.2688 3.2460 1.2455 3.9080 1.3398 1.5299 9.0392 8.6392 1.1288 2.1056 2.4207 2.2104 2.3188 7.1397 7.3230 6.4485 6.1193 6.2562 1.0563 1.0852 1.0854 1.0908 1.0890 1.0939 1.0966 1.0972 1.1004 1.1071 1.1002 1.0939 0.0008 0.0071 0.0094 0.0140 0.0207 0.0327 0.1549 0.0962 0.1415 0.1840 0.2804 0.3935 0.3661 0.2843 0.2853 0.5611 0.5953 0.6883 0.7632 1.1113 1.4208 1.4333 1.7117 0.7198 1.0394 0.5352 2.0898 0.6051 0.6552 0.5280 0.5345 1.5541 0.7763 0.7146 0.9744 3.6306 0.7782 0.7775 3.2834 3.5332 0.7792 0.7741 1.2640 1.3817 1.0555 1.0850 0.9453 0.9664 0.8648 1.0484 1.1717 1.0840 3.0021 1.1582 3.8611 1.3534 1.6044 10.0719 9.6814 1.3659 2.5610 2.9726 2.8438 2.9895 10.4678 10.8700 9.6390 9.2787 9.5736 5.9250 6.2614 6.2786 6.3369 6.3338 6.4094 6.4548 6.4763 6.5405 6.5823 6.5423 6.6473 0.9257 0.7268 1.2061 0.5707 0.8672 0.6789 3.6204 2.4030 0.3018 1.6088 0.4178 2.3508 9.5548 0.1072 0.1357 2.5128 2.4773 14.9444 13.3178 40.7035 0.1160 0.2803 15.1067 19.4502 18.4298 53.7014 9.1435 68.0242 24.7067 1.7795 0.0691 9.8270 1.2721 6.2397 3.6972 2.4274 0.5105 0.4171 0.0257 2.2872 0.0888 2.3787 6.0036 16.2226 10.2450 3.9053 36.1967 3.5310 0.5369 2.9197 5.2403 2.1617 33.2243 6.6356 209.9590 0.5983 20.6228 1.7746 3.3440 26.9145 10.2438 19.8054 113.3553 22.8500 181.3991 89.7988 2.8911 30.6353 12.3896 9.7618 0.3514 0.4437 18.9836 4.5638 20.0383 34.4463 17.9791 4.4048 0.5305 11.0508 11.3850 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 -0.06 0.01 0.01 -0.01 0.04 0.14 0.01 0.01 0.04 0.01 0.00 0.01 0.01 0.00 0.01 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