Gaussian 09 GINC-KIMIK2072 CBGUSER 000236513 EM64L-G09RevD.01 16-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 263.61499999999984 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,18,8,7,11,19,6,9,10,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClO1O1NNC3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s2s5s6;s3s4s5;s8;s7;s4;s5;s11;s11;s15;s16;s1s17s18;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5256.inp" -scrdir="/scratch/" chk=000236513.chk nprocshared=4 mem=3GB #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 000236513 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 16 16 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 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 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 9 10 7 10 13 9 10 14 7 8 9 12 11 20 21 15 16 22 23 24 25 26 27 28 29 30 17 31 18 32 19 33 19 34 1.7281 1.2161 1.2172 1.4073 1.4386 1.4859 1.4426 1.41 1.4886 1.3695 1.5041 1.4617 1.4921 1.5082 1.11 1.1182 1.4022 1.4061 1.104 1.1027 1.1002 1.1022 1.1021 1.1122 1.1041 1.1031 1.1069 1.3988 1.0877 1.3947 1.0956 1.3949 1.089 1.398 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 7 10 9 9 10 7 7 8 4 4 6 6 6 6 11 11 20 2 2 5 3 3 4 8 8 15 7 7 7 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 11 11 17 11 11 18 15 15 19 16 16 19 1 1 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 13 13 10 14 14 8 9 9 6 12 12 11 20 21 20 21 21 5 6 6 4 5 5 15 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 122.6618 121.1094 116.2223 124.3592 119.0146 116.6139 122.9604 122.4482 114.5816 119.6975 117.0414 123.2611 111.4013 110.5668 109.3067 111.3114 109.1915 104.8348 117.848 127.0777 115.0741 120.4659 123.7841 115.7492 120.7021 119.5104 119.7863 111.7813 111.2334 112.846 106.3576 106.4561 107.8081 110.9376 110.952 109.9665 109.7947 107.4851 107.5856 110.5436 110.4479 109.6119 108.5113 109.1527 108.5302 120.355 120.4266 119.2173 120.4333 119.4527 120.1141 118.7047 120.6567 120.6385 118.658 120.715 120.6269 118.9679 118.9706 122.0614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 10 10 13 13 7 7 13 13 7 7 7 10 10 10 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 9 9 7 7 7 9 9 9 7 7 8 8 4 4 4 6 6 6 6 6 20 20 21 21 8 8 16 16 8 8 15 15 11 11 31 31 11 11 32 32 15 15 33 33 16 16 34 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 10 10 10 10 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 12 6 12 3 5 3 5 25 26 27 25 26 27 2 6 2 6 3 4 3 4 28 29 30 28 29 30 4 12 4 12 11 20 21 11 20 21 2 5 2 5 22 23 24 22 23 24 15 16 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 1 18 1 18 1 17 1 17 -0.0627 179.9745 178.978 -0.9849 -179.3681 0.3151 1.5475 -178.7693 63.3388 -58.9895 -177.8922 -117.5615 120.1102 1.2075 179.2154 -0.9385 0.5332 -179.6206 179.9006 0.2292 -1.3884 178.9402 -139.8328 100.0625 -19.4699 41.384 -78.7206 161.7469 -179.5388 0.4216 -0.7391 179.2214 88.2753 -36.0561 -150.9668 -90.6109 145.0577 30.147 -178.9749 1.1956 -0.0824 -179.9119 -169.1923 72.081 -49.2333 10.8463 -107.8804 130.8054 -108.7792 71.6211 15.1318 -164.4679 130.3954 -49.2043 -179.8957 -0.282 -0.2971 179.3166 179.9921 -0.0108 0.3887 -179.6142 -0.0106 179.8575 -179.629 0.2391 -0.1684 179.9393 179.8346 -0.0577 -179.8571 0.237 0.2748 -179.6312 179.9465 -0.1476 -0.1611 179.7448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9757 LenP2D= 31612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.82D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00129 0.00489 0.00773 0.00837 0.01033 0.01066 0.01245 0.01373 0.01438 0.01475 0.01550 0.01982 0.02030 0.02083 0.02100 0.02124 0.02134 0.02138 0.02140 0.02147 0.04271 0.04600 0.05558 0.06617 0.07168 0.07222 0.07332 0.07382 0.07421 0.07641 0.10256 0.13435 0.15258 0.15631 0.15836 0.15934 0.16000 0.16000 0.16004 0.16018 0.16022 0.16034 0.16061 0.16133 0.16400 0.19309 0.21838 0.22018 0.23196 0.24502 0.24679 0.24915 0.25000 0.25014 0.25019 0.25099 0.25452 0.26061 0.28463 0.29160 0.31743 0.31931 0.32284 0.32463 0.32784 0.32982 0.33071 0.33109 0.33192 0.33329 0.33411 0.33437 0.33464 0.33637 0.33770 0.34206 0.34637 0.34865 0.34972 0.35201 0.35727 0.36659 0.39643 0.40105 0.41662 0.41792 0.42281 0.45220 0.46193 0.46235 0.47067 0.48548 0.54895 0.83254 0.96078 RFO step: Lambda=-1.04690173D-07. 1 2 0.00074612 0.00000053 0.00000050 0.00000004 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 R31 R32 R33 R34 R35 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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.45370 2.40460 2.39059 2.65964 2.68585 2.79837 2.70296 2.65158 2.79845 2.62181 2.88032 2.77090 2.85609 2.89158 2.08906 2.09017 2.67710 2.68366 2.07400 2.09102 2.08675 2.08683 2.08313 2.07810 2.08274 2.08313 2.07719 2.67364 2.07367 2.66750 2.07049 2.65747 2.06717 2.66257 2.06731 2.13931 2.12024 2.02358 2.18208 2.07373 2.02730 2.16331 2.09615 2.02354 2.10664 2.03019 2.14620 1.99229 1.93328 1.85300 1.91442 1.89784 1.86769 2.09756 2.16310 2.02252 2.13375 2.13050 2.01892 2.11694 2.09818 2.06795 1.93343 1.93723 1.95089 1.87175 1.89092 1.87665 1.93987 1.93200 1.87076 1.90993 1.89844 1.91210 1.91845 1.92066 1.87076 1.88966 1.93354 1.93105 2.11732 2.09154 2.07427 2.11335 2.08378 2.08590 2.06907 2.11106 2.10305 2.07314 2.10877 2.10126 2.07864 2.07907 2.12547 -0.01842 3.14150 3.13523 0.01197 -3.12598 0.02091 0.00418 -3.13211 1.18581 -0.94054 -3.02500 -1.94448 2.21235 0.12789 3.10347 -0.03547 -0.02393 3.12032 -3.12895 0.00736 -0.00121 3.13509 -2.12023 2.08333 -0.01758 1.03431 -1.04531 3.13697 -3.13205 -0.01003 -0.01230 3.10971 1.35916 -0.81196 -2.83360 -1.76141 2.35065 0.32901 -3.10169 0.03713 0.01974 -3.12461 -2.98416 1.22163 -0.87350 0.17622 -1.90118 2.28688 -2.14236 1.01508 0.03881 -3.08694 2.07580 -1.04996 -3.13589 -0.00552 -0.00987 3.12050 3.13577 0.01337 0.00958 -3.11282 0.00145 3.14090 -3.12903 0.01043 -0.00089 -3.13566 3.12148 -0.01329 -3.13830 0.00768 0.00542 -3.13179 3.13803 -0.00795 -0.01036 3.12684 -0.00001 -0.00007 -0.00016 0.00006 -0.00002 -0.00001 -0.00004 0.00010 -0.00003 -0.00003 0.00001 0.00006 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00000 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 -0.00001 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 0.00002 -0.00011 -0.00024 0.00019 -0.00011 0.00003 -0.00014 0.00033 -0.00002 -0.00005 0.00006 0.00014 -0.00012 -0.00001 0.00003 -0.00002 -0.00003 0.00007 0.00002 0.00001 0.00002 0.00002 -0.00005 0.00000 -0.00004 0.00003 0.00001 0.00005 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00006 0.00001 0.00009 -0.00008 -0.00002 0.00008 0.00000 -0.00008 0.00001 0.00006 -0.00007 -0.00008 -0.00008 0.00016 -0.00003 -0.00007 0.00009 0.00007 0.00003 -0.00009 0.00014 -0.00008 -0.00006 0.00015 -0.00002 -0.00013 0.00010 -0.00018 0.00009 0.00002 0.00018 -0.00001 -0.00015 -0.00004 -0.00001 0.00006 -0.00007 0.00012 0.00005 -0.00018 0.00003 -0.00004 0.00014 0.00008 0.00001 0.00009 -0.00028 -0.00006 -0.00001 0.00006 -0.00006 -0.00009 0.00014 0.00000 0.00003 -0.00003 0.00000 0.00005 -0.00005 0.00001 -0.00004 0.00002 -0.00045 -0.00057 -0.00008 -0.00020 0.00041 0.00056 0.00007 0.00021 0.00123 0.00117 0.00111 0.00157 0.00151 0.00145 -0.00041 -0.00056 -0.00019 -0.00035 0.00012 -0.00003 -0.00010 -0.00024 -0.00236 -0.00243 -0.00222 -0.00216 -0.00223 -0.00202 -0.00009 0.00004 -0.00020 -0.00008 0.00066 0.00065 0.00074 0.00077 0.00076 0.00085 0.00051 0.00067 0.00040 0.00056 -0.00033 -0.00027 -0.00037 -0.00045 -0.00039 -0.00049 0.00123 0.00105 0.00117 0.00099 0.00112 0.00093 -0.00019 -0.00019 -0.00001 -0.00002 0.00017 0.00032 0.00000 0.00014 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00006 -0.00011 -0.00020 0.00003 0.00004 0.00004 0.00004 -0.00005 -0.00005 0.00004 0.00004 0.00000 0.00001 -0.00002 0.00004 -0.00004 -0.00005 -0.00007 0.00003 -0.00007 -0.00007 -0.00002 0.00010 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00006 -0.00007 0.00000 0.00007 0.00000 0.00000 0.00000 0.00008 0.00002 -0.00012 -0.00005 -0.00002 0.00009 -0.00003 0.00004 -0.00002 0.00012 -0.00012 0.00000 -0.00001 0.00007 -0.00007 -0.00002 0.00002 -0.00006 0.00000 0.00006 0.00001 0.00003 -0.00001 -0.00001 -0.00003 -0.00009 0.00011 0.00012 -0.00003 -0.00010 -0.00002 -0.00016 0.00019 0.00004 0.00001 -0.00006 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00005 0.00001 -0.00006 0.00005 0.00003 -0.00007 -0.00036 -0.00042 -0.00001 -0.00007 0.00046 0.00049 0.00013 0.00015 0.00077 0.00079 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0.00013 -0.00002 0.00008 0.00010 -0.00001 0.00003 -0.00008 3.45372 2.40449 2.39032 2.65986 2.68571 2.79835 2.70275 2.65194 2.79837 2.62169 2.88036 2.77113 2.85598 2.89158 2.08909 2.09012 2.67707 2.68375 2.07402 2.09102 2.08679 2.08689 2.08306 2.07807 2.08275 2.08314 2.07719 2.67369 2.07369 2.66745 2.07048 2.65746 2.06720 2.66267 2.06734 2.13940 2.12015 2.02357 2.18217 2.07378 2.02715 2.16325 2.09621 2.02353 2.10656 2.03011 2.14636 1.99234 1.93323 1.85296 1.91444 1.89786 1.86769 2.09768 2.16306 2.02244 2.13402 2.13036 2.01879 2.11703 2.09808 2.06797 1.93343 1.93743 1.95082 1.87160 1.89093 1.87665 1.93996 1.93191 1.87086 1.90995 1.89816 1.91224 1.91853 1.92076 1.87073 1.88965 1.93347 1.93096 2.11731 2.09154 2.07428 2.11332 2.08369 2.08602 2.06911 2.11106 2.10302 2.07318 2.10884 2.10115 2.07870 2.07906 2.12542 -0.01923 3.14052 3.13514 0.01170 -3.12511 0.02195 0.00437 -3.13175 1.18781 -0.93858 -3.02322 -1.94182 2.21498 0.13033 3.10319 -0.03602 -0.02417 3.11980 -3.12912 0.00702 -0.00141 3.13472 -2.11954 2.08392 -0.01693 1.03503 -1.04470 3.13764 -3.13216 -0.00996 -0.01247 3.10973 1.35917 -0.81198 -2.83357 -1.76135 2.35069 0.32910 -3.10118 0.03793 0.02021 -3.12387 -2.98474 1.22112 -0.87410 0.17546 -1.90187 2.28610 -2.14245 1.01489 0.03870 -3.08714 2.07570 -1.05014 -3.13600 -0.00569 -0.00989 3.12041 3.13601 0.01356 0.00973 -3.11272 0.00133 3.14084 -3.12908 0.01042 -0.00103 -3.13572 3.12140 -0.01330 -3.13828 0.00781 0.00539 -3.13171 3.13813 -0.00796 -0.01033 3.12677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000020 0.003791 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256721e-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 R31 R32 R33 R34 R35 1 2 3 4 4 4 5 5 5 6 6 6 7 8 8 8 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 9 10 7 10 13 9 10 14 7 8 9 12 11 20 21 15 16 22 23 24 25 26 27 28 29 30 17 31 18 32 19 33 19 34 1.8276 1.2725 1.265 1.4074 1.4213 1.4808 1.4303 1.4032 1.4809 1.3874 1.5242 1.4663 1.5114 1.5302 1.1055 1.1061 1.4167 1.4201 1.0975 1.1065 1.1043 1.1043 1.1023 1.0997 1.1021 1.1023 1.0992 1.4148 1.0973 1.4116 1.0957 1.4063 1.0939 1.409 1.094 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 7 10 9 9 10 7 7 8 4 4 6 6 6 6 11 11 20 2 2 5 3 3 4 8 8 15 7 7 7 22 22 23 4 4 4 25 25 26 5 5 5 28 28 29 11 11 17 11 11 18 15 15 19 16 16 19 1 1 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 13 13 10 14 14 8 9 9 6 12 12 11 20 21 20 21 21 5 6 6 4 5 5 15 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 19 34 34 17 18 18 122.5733 121.4807 115.9427 125.0238 118.8159 116.1556 123.9487 120.1003 115.94 120.7015 116.3212 122.9684 114.1496 110.7688 106.169 109.6882 108.7385 107.0106 120.1814 123.9366 115.8818 122.255 122.0686 115.6757 121.2919 120.2171 118.485 110.7773 110.9953 111.778 107.2434 108.3416 107.5242 111.1461 110.6952 107.1866 109.431 108.7726 109.5555 109.9191 110.0455 107.1864 108.2695 110.7834 110.6408 121.3135 119.8363 118.8471 121.0862 119.3916 119.5131 118.5492 120.9547 120.4959 118.7819 120.8238 120.3931 119.0974 119.1218 121.7803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 10 10 13 13 7 7 13 13 7 7 7 10 10 10 10 10 14 14 9 9 14 14 9 9 9 10 10 10 8 8 9 9 7 7 7 9 9 9 7 7 8 8 4 4 4 6 6 6 6 6 20 20 21 21 8 8 16 16 8 8 15 15 11 11 31 31 11 11 32 32 15 15 33 33 16 16 34 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 10 10 10 10 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 7 7 7 7 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 12 6 12 3 5 3 5 25 26 27 25 26 27 2 6 2 6 3 4 3 4 28 29 30 28 29 30 4 12 4 12 11 20 21 11 20 21 2 5 2 5 22 23 24 22 23 24 15 16 15 16 15 16 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 1 18 1 18 1 17 1 -1.0551 179.9949 179.6356 0.6856 -179.1056 1.1982 0.2393 -179.4569 67.942 -53.8888 -173.3198 -111.4106 126.7585 7.3275 177.8155 -2.0324 -1.371 178.7811 -179.2754 0.4214 -0.0695 179.6273 -121.4804 119.3659 -1.0072 59.2619 -59.8919 179.735 -179.453 -0.5748 -0.7049 178.1733 77.8741 -46.522 -162.3533 -100.9215 134.6823 18.8511 -177.714 2.1276 1.1312 -179.0272 -170.9797 69.9944 -50.0476 10.0964 -108.9294 131.0285 -122.7479 58.1596 2.2237 -176.8688 118.9344 -60.158 -179.6731 -0.3164 -0.5654 178.7914 179.6663 0.7663 0.5486 -178.3513 0.0829 179.9605 -179.2801 0.5975 -0.0512 -179.66 178.8475 -0.7613 -179.8115 0.4398 0.3103 -179.4384 179.7957 -0.4557 -0.5938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:12,13,14,15,16,17,18,8,7,11,19,6,9,10,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClO1O1NNC3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s2s5s6;s3s4s5;s8;s7;s4;s5;s11;s11;s15;s16;s1s17s18;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.145129 0.000000 9.567359 4.598720 0.000000 8.138791 4.064588 2.308033 0.000000 8.134551 2.280109 2.319101 2.412474 0.000000 6.707572 2.399746 4.078568 2.401203 2.450417 0.000000 7.216744 3.619685 3.593911 1.407318 2.811960 1.369508 0.000000 6.013665 2.848415 5.581227 3.807349 3.799363 1.504084 2.525706 0.000000 7.186408 1.216124 3.642336 2.851022 1.442552 1.461660 2.481941 2.495553 0.000000 8.606856 3.590218 1.217216 1.438633 1.409950 2.862283 2.497097 4.364298 2.522841 0.000000 4.505502 3.486165 6.287895 4.546958 4.546238 2.488487 3.321519 1.508229 3.296535 5.107267 0.000000 7.203103 4.915181 4.780204 2.473069 4.301777 2.518572 1.492060 3.006196 3.871528 3.826674 3.597044 0.000000 8.961289 5.548691 2.727316 1.485854 3.755774 3.768607 2.519744 5.045343 4.336266 2.483232 5.691167 2.854015 0.000000 8.943739 2.742063 2.772255 3.768109 1.488627 3.826887 4.300378 5.021351 2.525887 2.466673 5.678459 5.789453 4.949481 0.000000 3.991548 4.867866 7.146467 5.183425 5.683291 3.491577 3.911577 2.529904 4.546642 6.003952 1.402184 3.647985 6.063599 6.910370 0.000000 3.989549 3.219093 6.474538 5.135936 4.570291 3.152547 4.151263 2.518149 3.379204 5.363935 1.406087 4.731543 6.376901 5.411441 2.429412 0.000000 2.695720 5.783427 8.055401 6.217845 6.640922 4.677958 5.067770 3.815624 5.567569 6.972397 2.430075 4.797599 7.020076 7.763472 1.398828 2.807627 0.000000 2.698306 4.473355 7.458503 6.174504 5.708146 4.425877 5.252678 3.805203 4.654019 6.422570 2.430849 5.667095 7.290462 6.453812 2.809165 1.394714 2.443441 0.000000 1.728074 5.597716 8.173871 6.631735 6.627942 5.031535 5.616797 4.285600 5.586602 7.133482 2.777430 5.670871 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0.000000 6.944100 2.419180 4.146067 2.428916 2.454979 0.000000 7.334176 3.652221 3.637966 1.407419 2.788194 1.387402 0.000000 6.181001 2.860896 5.668515 3.855911 3.829504 1.524200 2.570984 0.000000 7.633237 1.272457 3.662990 2.841993 1.430342 1.466296 2.472937 2.535441 0.000000 8.953765 3.650192 1.265044 1.421292 1.403153 2.881059 2.480885 4.403566 2.513645 0.000000 4.650896 3.696072 6.458601 4.602959 4.718617 2.563773 3.339862 1.530159 3.489826 5.228408 0.000000 7.088391 4.962949 4.832452 2.480212 4.296310 2.547803 1.511377 3.061078 3.886760 3.820481 3.510384 0.000000 9.035015 5.592494 2.756717 1.480835 3.729197 3.791810 2.520007 5.090941 4.322203 2.460575 5.705842 2.852397 0.000000 9.554915 2.790982 2.739697 3.735142 1.480879 3.820754 4.268876 5.041322 2.506148 2.448216 5.888566 5.775904 4.908418 0.000000 4.110019 5.085521 7.526911 5.457508 5.985834 3.683869 4.130209 2.569069 4.813271 6.313882 1.416658 3.762130 6.327513 7.233750 0.000000 4.110854 3.577169 6.493418 4.992629 4.704570 3.141264 3.986188 2.558403 3.584626 5.351047 1.420129 4.436384 6.147047 5.654715 2.437764 0.000000 2.795978 6.097144 8.474953 6.475063 7.009831 4.875165 5.248323 3.874921 5.894819 7.314968 2.468206 4.813688 7.245247 8.195599 1.414828 2.829574 0.000000 2.798538 4.894125 7.560420 6.081628 5.939313 4.471573 5.131270 3.863600 4.929433 6.491108 2.465646 5.358831 7.084048 6.825552 2.824868 1.411580 2.459649 0.000000 1.827621 5.993335 8.465897 6.722949 6.964650 5.167696 5.647621 4.353391 5.916596 7.367335 2.823282 5.495774 7.564762 7.994178 2.425095 2.427543 1.406272 1.408974 0.000000 6.641831 3.761827 6.173983 4.181838 4.537506 2.177214 2.827962 1.105484 3.356362 4.929963 2.168701 2.886949 5.242122 5.808753 2.644219 3.462727 4.056964 4.633303 4.844089 0.000000 6.613914 2.345036 6.030852 4.533159 3.929389 2.117903 3.402906 1.106073 2.516879 4.794450 2.156894 4.098559 5.881177 4.899296 3.265085 2.843396 4.479845 4.175495 4.818322 1.777897 0.000000 6.638278 5.010055 5.737719 3.402306 4.844519 2.666220 2.160010 2.585495 4.126294 4.629700 2.961350 1.097514 3.934593 6.310659 2.965613 4.134659 4.122807 5.034065 5.004877 2.143714 3.641478 0.000000 6.588978 5.537505 5.104721 2.859608 4.782682 3.208253 2.169570 3.696292 4.465565 4.199172 3.722510 1.106518 2.946204 6.230778 3.816251 4.443801 4.586986 5.122962 5.163821 3.677398 4.776340 1.774516 0.000000 8.101095 5.701105 4.954287 2.731154 4.789268 3.336880 2.177624 3.923277 4.573198 4.105784 4.543670 1.104259 2.668975 6.234144 4.708943 5.525103 5.772875 6.458880 6.543314 3.554219 4.889424 1.785126 1.783146 0.000000 9.666861 6.103926 3.424033 2.142944 4.347263 4.191492 2.899458 5.371711 4.845454 3.148051 6.137990 2.931319 1.104302 5.533840 6.645738 6.781687 7.657554 7.774119 8.149180 5.304678 6.162041 3.933366 3.239373 2.338703 0.000000 8.437669 6.078730 3.584026 2.135836 4.404892 4.117231 2.798763 5.255879 4.829986 3.238094 5.589873 2.722114 1.102344 5.632448 6.039705 5.990926 6.793362 6.747280 7.097702 5.409618 6.164625 3.804207 2.401044 2.661275 1.801272 0.000000 9.766463 5.973423 2.199803 2.089146 3.839446 4.515783 3.391838 5.925159 4.742261 2.442677 6.548773 3.928350 1.099681 4.752798 7.273208 6.830952 8.149809 7.751474 8.345014 6.176400 6.621236 5.005440 3.963126 3.755218 1.791756 1.798881 0.000000 10.568772 3.567230 2.705817 4.062423 2.125988 4.446106 4.750726 5.704415 3.237532 2.729653 6.714586 6.220624 5.075161 1.102139 8.023295 6.623712 9.069445 7.843385 8.965761 6.335272 5.549638 6.799902 6.765491 6.506378 5.547129 5.944570 4.806433 0.000000 9.591730 3.533083 2.716741 4.063972 2.127735 4.450532 4.756271 5.707677 3.226277 2.736221 6.344105 6.222329 5.074899 1.102344 7.674643 5.919570 8.501777 6.940124 8.156636 6.546744 5.654658 6.846111 6.503986 6.717614 5.846786 5.689568 4.757188 1.786507 0.000000 9.382550 2.249743 3.814312 4.479591 2.088828 3.961298 4.724474 4.917594 2.503428 3.348269 5.740638 6.225312 5.781114 1.099200 7.137609 5.422650 8.082109 6.598600 7.825699 5.747613 4.549522 6.595882 6.726094 6.779913 6.378994 6.455553 5.743640 1.811822 1.810433 0.000000 4.964827 5.568849 7.812608 5.612365 6.367037 3.936728 4.232726 2.780224 5.212171 6.596558 2.181268 3.597338 6.375519 7.685663 1.097339 3.436427 2.168875 3.922082 3.416059 2.393209 3.518248 2.602155 3.804363 4.365015 6.511759 6.123897 7.395693 8.368102 8.221984 7.635489 0.000000 4.970302 2.766841 5.931924 4.776801 4.009995 2.975116 3.975230 2.752647 2.953347 4.844206 2.178187 4.772150 6.052244 4.768877 3.431238 1.095657 3.925058 2.171822 3.421110 3.817362 2.777465 4.640644 4.869888 5.823688 6.755644 6.039126 6.601445 5.781023 5.004173 4.454438 4.343710 0.000000 2.924332 7.136089 9.363789 7.271960 7.995910 5.787115 6.034934 4.756458 6.896182 8.215984 3.461228 5.375767 7.910959 9.226243 2.188719 3.923442 1.093901 3.448114 2.176131 4.747084 5.387707 4.618311 5.090347 6.229624 8.243131 7.383237 8.858141 10.072807 9.540470 9.140018 2.507052 5.018880 0.000000 2.925714 5.251757 7.863761 6.648972 6.283818 5.182313 5.858067 4.741877 5.396785 6.889332 3.459165 6.224198 7.653205 6.986251 3.918783 2.184461 3.447032 1.093976 2.177534 5.603741 4.937892 6.008800 5.928888 7.327135 8.438073 7.312813 8.206879 8.054642 6.961455 6.715236 5.015928 2.511949 4.345769 0.000000 0.6427974 0.1612651 0.1496588 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= 218 218 218 218 218 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 55721 LenC2= 9689 LenP2D= 31309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.08D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1260.95954947981 -1260.66319102147 0.296358458336 -1261.24844172066 -0.585250699186 -1261.31852247351 -0.070080752854 -1261.39359837261 -0.075075899101 -1261.40427394360 -0.010675570986 -1261.40543712920 -0.001163185607 -1261.40550421362 -0.000067084415 -1261.40552907172 -0.000024858098 -1261.40559021490 -0.000061143180 -1261.40558814387 0.000002071023 -1261.40559093362 -0.000002789744 -1261.40559090902 0.000000024599 -1261.40559098125 -0.000000072228 -1261.40559098726 -0.000000006009 -1261.40559098747 -0.000000000210 -1261.40559098755 -0.000000000087 -1261.40559098753 0.000000000027 -1261.40559099 18 1.257006634649e+03 -5.990925619192e+03 1.957497561725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.42851608e-01 -1.67176781e+00 -1.45223475e-01 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 17 8 8 7 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 1 1 1 -0.036684231 0.002156487 0.027968568 -0.044699163 0.051454186 -0.036200627 0.054119898 0.020129491 0.031149033 0.001445940 0.000824470 0.002812473 0.005314179 -0.003847716 0.002752891 -0.005921015 0.008812601 -0.010691551 0.014145425 0.004296850 0.005162790 -0.001389635 -0.001302756 -0.020286725 0.048963117 -0.041423696 0.036135193 -0.048523924 -0.020189925 -0.028252829 0.003056362 -0.002415911 -0.008329523 -0.006984641 -0.012056852 -0.002795973 0.005561243 0.003678137 0.002960115 -0.000007673 0.001428180 -0.003898253 -0.000321751 -0.002817635 -0.000065675 0.004909390 0.009177775 -0.002180682 -0.001193853 -0.007301146 0.000651251 -0.000719085 0.005735167 0.001696462 0.017171804 -0.000517136 -0.012925600 -0.002047721 0.002560321 0.002683127 0.003007478 -0.002328998 0.007534926 0.002848438 0.002410114 0.002668918 0.000384162 -0.001107073 0.002899386 0.003425336 -0.000372183 0.001020834 -0.000506604 -0.001362310 -0.000780683 -0.001853958 -0.001302052 -0.000677694 -0.008028313 0.001305070 -0.005777222 -0.001678103 -0.003425426 0.001468297 0.000145586 -0.000314494 0.001026626 -0.000803521 -0.006075056 0.002825999 0.001707012 -0.004906948 -0.002658736 -0.000645020 -0.000652798 -0.000649956 -0.002494787 -0.002469939 0.001478380 -0.001702373 0.002221200 0.001276459 0.054119898 0.015248451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1261.42170745033 -1261.42213807350 -0.000430623168 -1261.42213456107 0.000003512431 -1261.42213966155 -0.000005100484 -1261.42240120603 -0.000261544476 -1261.42240060804 0.000000597984 -1261.42240160833 -0.000001000286 -1261.42240178476 -0.000000176436 -1261.42240188522 -0.000000100459 -1261.42240188951 -0.000000004286 -1261.42240188973 -0.000000000220 -1261.42240188975 -0.000000000019 -1261.42240188974 0.000000000007 -1261.42240189 13 1.256239649889e+03 -5.945667762104e+03 1.935193809929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 402653184 MDV= 61701208 LenX= 61701208 LenY= 61648783 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.86740 0.90743 0.83795 0.13850 0.17879 0.22132 1.17439 0.81400 0.75249 0.56903 0.87005 0.92023 0.82239 0.13466 0.18725 0.13289 1.17438 0.81409 0.75271 0.52077 0.88049 0.90775 0.82882 0.13116 0.10077 0.10061 1.17438 0.81408 0.75340 0.52470 0.86523 0.90460 0.84619 0.05248 0.08341 0.18929 1.17451 0.81399 0.75037 0.65171 0.77839 0.93979 0.81178 0.05336 0.02000 0.12150 0.51327 0.27019 0.50304 0.22163 0.51159 0.22619 0.50421 0.23990 0.50804 0.25390 0.51052 0.25214 0.51163 0.25178 0.50104 0.20887 0.50836 0.24154 0.50840 0.24163 0.50329 0.22486 0.51592 0.25592 0.51256 0.22151 0.51198 0.23444 0.51151 0.23390 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 30 31 32 33 34 Cl O O N 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 H H H -0.064170 -0.275413 -0.275389 -0.202048 -0.202173 0.144235 0.269550 -0.724065 0.141097 0.210529 0.558204 -0.779352 -0.620883 -0.603323 -0.450944 -0.377378 -0.211547 -0.207757 -0.115404 0.216539 0.275334 0.262221 0.255888 0.238069 0.237339 0.236583 0.290084 0.250102 0.249973 0.271850 0.228157 0.265925 0.253577 0.254591 0.00000 7.44345345e-01 -1.75732770e+00 -3.99644941e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8919 -4.4667 -0.1016 4.8519 -138.9276 -107.1820 -123.0024 -6.1680 1.3195 4.8683 -15.8903 15.8554 0.0349 -6.1680 1.3195 4.8683 111.4367 21.8926 -17.5591 44.1672 -11.1250 -50.5419 39.8614 1.0636 3.4432 -25.5393 -7659.9959 -1545.7402 -964.3019 -609.3069 346.2226 -423.8669 182.5582 381.4908 163.4963 -1265.0572 -1367.6032 -442.2162 18.2785 121.4086 -192.4268 0 -1261.4224019 6.371E-9 4.502E-5 -11.8140283,11.788077,0.0259513,-4.5857783,0.9809872,3.6194446 C01 [X(C14H15Cl1N2O2)] 0.7443453 -1.7573277 -0.0399645 @ 0.000003604 0.000007827 -0.000011120 0.000035232 -0.000054882 0.000032960 -0.000136762 -0.000016687 -0.000078728 0.000024950 0.000053305 0.000039875 -0.000088834 0.000052487 -0.000071728 0.000043343 -0.000062555 0.000023356 -0.000107046 -0.000030470 -0.000057903 -0.000005943 0.000019058 -0.000010227 0.000000632 0.000145722 -0.000009503 0.000236856 -0.000088408 0.000138249 0.000003154 -0.000030428 -0.000032595 0.000021258 0.000031068 0.000009263 -0.000038598 0.000018901 0.000026332 0.000003453 -0.000050979 0.000016628 0.000008743 0.000007519 -0.000005277 -0.000025547 0.000046892 0.000029322 0.000012231 0.000019535 -0.000013426 0.000059972 0.000013857 -0.000035354 -0.000063536 -0.000028969 0.000032720 0.000000870 -0.000002841 -0.000004480 0.000009613 -0.000006091 0.000015052 -0.000011202 0.000000170 0.000001735 -0.000010302 -0.000014812 -0.000004348 0.000007709 -0.000004491 -0.000008211 0.000025202 -0.000009277 0.000000598 -0.000005083 -0.000006572 -0.000021730 -0.000000826 -0.000021028 -0.000008042 0.000003524 0.000003050 0.000005132 0.000002098 0.000008317 0.000007488 0.000006431 0.000002924 0.000011768 -0.000002883 -0.000001753 -0.000010637 0.000007779 -0.000002922 -0.000004989 -0.000010625 -0.000003596 -0.000008647 -0.000009465 0.000006129 0.000006468 263.61499999999984 AuxInfo=1/0/N:12,13,14,15,16,17,18,8,7,11,19,6,9,10,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClO1O1NNC3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s2s5s6;s3s4s5;s8;s7;s4;s5;s11;s11;s15;s16;s1s17s18;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000236513 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:12,13,14,15,16,17,18,8,7,11,19,6,9,10,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClO1O1NNC3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s2s5s6;s3s4s5;s8;s7;s4;s5;s11;s11;s15;s16;s1s17s18;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27584.inp" -scrdir="/scratch/" chk=000236513-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 000236513 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 16 16 14 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 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 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 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| 0.000239 0.000078 0.117630 0.029415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.249656e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.8118699343 228 528 228 73 73 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 34 34 34 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 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:12,13,14,15,16,17,18,8,7,11,19,6,9,10,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClO1O1NNC3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s2s5s6;s3s4s5;s8;s7;s4;s5;s11;s11;s15;s16;s1s17s18;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.669783 0.000000 9.975107 4.679195 0.000000 8.318295 4.113149 2.353624 0.000000 8.600036 2.344151 2.335390 2.391039 0.000000 6.944100 2.419181 4.146067 2.428915 2.454979 0.000000 7.334176 3.652221 3.637966 1.407419 2.788194 1.387402 0.000000 6.181002 2.860897 5.668515 3.855911 3.829504 1.524200 2.570984 0.000000 7.633238 1.272457 3.662990 2.841993 1.430342 1.466297 2.472937 2.535441 0.000000 8.953766 3.650191 1.265044 1.421292 1.403153 2.881059 2.480885 4.403566 2.513645 0.000000 4.650897 3.696071 6.458601 4.602959 4.718616 2.563772 3.339861 1.530159 3.489826 5.228408 0.000000 7.088392 4.962948 4.832452 2.480211 4.296310 2.547803 1.511377 3.061078 3.886760 3.820481 3.510384 0.000000 9.035015 5.592494 2.756717 1.480835 3.729197 3.791810 2.520007 5.090941 4.322203 2.460576 5.705842 2.852397 0.000000 9.554915 2.790982 2.739696 3.735142 1.480878 3.820755 4.268876 5.041323 2.506149 2.448215 5.888567 5.775904 4.908418 0.000000 4.110020 5.085522 7.526912 5.457508 5.985834 3.683869 4.130210 2.569069 4.813271 6.313883 1.416659 3.762131 6.327513 7.233750 0.000000 4.110855 3.577169 6.493419 4.992629 4.704570 3.141263 3.986188 2.558403 3.584626 5.351047 1.420129 4.436384 6.147047 5.654715 2.437764 0.000000 2.795978 6.097145 8.474953 6.475062 7.009831 4.875165 5.248323 3.874920 5.894819 7.314969 2.468206 4.813688 7.245247 8.195600 1.414828 2.829575 0.000000 2.798538 4.894125 7.560421 6.081628 5.939313 4.471573 5.131271 3.863600 4.929433 6.491108 2.465647 5.358831 7.084048 6.825552 2.824869 1.411581 2.459650 0.000000 1.827622 5.993334 8.465897 6.722948 6.964650 5.167695 5.647620 4.353390 5.916596 7.367335 2.823282 5.495774 7.564762 7.994177 2.425095 2.427543 1.406273 1.408974 0.000000 6.641831 3.761828 6.173984 4.181838 4.537507 2.177214 2.827963 1.105484 3.356363 4.929964 2.168700 2.886950 5.242122 5.808754 2.644219 3.462727 4.056964 4.633304 4.844088 0.000000 6.613914 2.345036 6.030853 4.533159 3.929389 2.117904 3.402906 1.106073 2.516880 4.794451 2.156893 4.098559 5.881177 4.899297 3.265084 2.843395 4.479845 4.175495 4.818322 1.777896 0.000000 6.638278 5.010055 5.737720 3.402306 4.844519 2.666220 2.160010 2.585495 4.126294 4.629701 2.961350 1.097514 3.934592 6.310659 2.965613 4.134659 4.122807 5.034066 5.004877 2.143715 3.641478 0.000000 6.588978 5.537505 5.104722 2.859609 4.782683 3.208253 2.169570 3.696293 4.465566 4.199173 3.722510 1.106519 2.946204 6.230779 3.816252 4.443801 4.586985 5.122962 5.163821 3.677399 4.776341 1.774516 0.000000 8.101095 5.701105 4.954288 2.731154 4.789269 3.336880 2.177625 3.923277 4.573198 4.105785 4.543670 1.104259 2.668975 6.234145 4.708944 5.525104 5.772875 6.458880 6.543314 3.554220 4.889424 1.785126 1.783146 0.000000 9.666861 6.103926 3.424033 2.142944 4.347264 4.191492 2.899458 5.371711 4.845454 3.148051 6.137990 2.931319 1.104302 5.533840 6.645738 6.781687 7.657554 7.774119 8.149180 5.304679 6.162041 3.933366 3.239374 2.338704 0.000000 8.437669 6.078730 3.584027 2.135836 4.404893 4.117231 2.798763 5.255880 4.829986 3.238095 5.589873 2.722114 1.102344 5.632448 6.039705 5.990926 6.793362 6.747280 7.097702 5.409618 6.164625 3.804207 2.401044 2.661275 1.801272 0.000000 9.766463 5.973422 2.199803 2.089145 3.839445 4.515782 3.391838 5.925158 4.742260 2.442677 6.548773 3.928349 1.099681 4.752797 7.273208 6.830952 8.149808 7.751473 8.345013 6.176400 6.621236 5.005439 3.963126 3.755218 1.791756 1.798881 0.000000 10.568773 3.567229 2.705817 4.062423 2.125988 4.446106 4.750727 5.704416 3.237533 2.729653 6.714586 6.220625 5.075161 1.102139 8.023296 6.623712 9.069446 7.843385 8.965761 6.335273 5.549639 6.799902 6.765492 6.506379 5.547130 5.944570 4.806433 0.000000 9.591730 3.533082 2.716740 4.063971 2.127734 4.450532 4.756271 5.707677 3.226277 2.736220 6.344105 6.222329 5.074899 1.102344 7.674643 5.919569 8.501776 6.940123 8.156635 6.546743 5.654658 6.846111 6.503986 6.717614 5.846786 5.689568 4.757187 1.786507 0.000000 9.382550 2.249743 3.814312 4.479591 2.088827 3.961298 4.724474 4.917595 2.503428 3.348268 5.740637 6.225312 5.781114 1.099200 7.137608 5.422650 8.082109 6.598600 7.825698 5.747613 4.549522 6.595882 6.726094 6.779913 6.378994 6.455553 5.743639 1.811822 1.810432 0.000000 4.964827 5.568849 7.812608 5.612365 6.367037 3.936728 4.232726 2.780224 5.212172 6.596559 2.181268 3.597339 6.375519 7.685664 1.097340 3.436428 2.168875 3.922083 3.416059 2.393209 3.518248 2.602155 3.804363 4.365016 6.511759 6.123898 7.395693 8.368102 8.221984 7.635489 0.000000 4.970302 2.766842 5.931924 4.776800 4.009996 2.975116 3.975229 2.752647 2.953348 4.844206 2.178187 4.772150 6.052244 4.768878 3.431238 1.095656 3.925057 2.171821 3.421109 3.817362 2.777466 4.640643 4.869888 5.823688 6.755644 6.039126 6.601444 5.781024 5.004173 4.454438 4.343710 0.000000 2.924332 7.136089 9.363790 7.271960 7.995910 5.787114 6.034934 4.756458 6.896182 8.215985 3.461228 5.375767 7.910959 9.226244 2.188719 3.923442 1.093901 3.448114 2.176131 4.747083 5.387706 4.618311 5.090347 6.229624 8.243131 7.383237 8.858141 10.072808 9.540470 9.140018 2.507052 5.018880 0.000000 2.925715 5.251758 7.863762 6.648972 6.283819 5.182313 5.858067 4.741877 5.396785 6.889332 3.459166 6.224199 7.653205 6.986251 3.918783 2.184462 3.447032 1.093976 2.177534 5.603742 4.937892 6.008801 5.928888 7.327135 8.438074 7.312813 8.206879 8.054643 6.961455 6.715236 5.015928 2.511949 4.345770 0.000000 C14H15ClN2O2 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 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:12,13,14,15,16,17,18,8,7,11,19,6,9,10,1,4,5,2,3/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:34ClO1O1NNC3C3CC3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s2s5s6;s3s4s5;s8;s7;s4;s5;s11;s11;s15;s16;s1s17s18;s8;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6427974 0.1612651 0.1496588 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= 11026 NPrTT= 55721 LenC2= 9689 LenP2D= 31309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 7.08D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 218 218 219 219 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1260.97765701901 -1260.53259439457 0.445062624438 -1261.26134324096 -0.728748846394 -1261.36444067992 -0.103097438954 -1261.40772490067 -0.043284220749 -1261.42083164573 -0.013106745061 -1261.42223454442 -0.001402898690 -1261.42228617561 -0.000051631193 -1261.42233282234 -0.000046646727 -1261.42233818004 -0.000005357706 -1261.42233323167 0.000004948377 -1261.42233928776 -0.000006056098 -1261.42233920594 0.000000081825 -1261.42233935317 -0.000000147231 -1261.42233936380 -0.000000010635 -1261.42233936411 -0.000000000307 -1261.42233936423 -0.000000000116 -1261.42233936423 0.000000000002 -1261.42233936 18 1.256239915018e+03 -5.945667964219e+03 1.935193839903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789193. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.85D+02 1.11D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 1.72D+02 2.28D+00. 102 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.89D-01 9.20D-02. 102 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.53D-04 3.21D-03. 77 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 7.64D-08 2.39D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.43D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.37D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 498 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.008 -6.799 173.982 -2.959 7.453 135.369 378.722 -3.819 365.441 -16.673 4.027 265.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2729.800S 2017-12-16T02:58:34.000+01:00 -100.70138 -18.75227 -18.74504 -14.07778 -14.06475 -10.04610 -10.01458 -9.98850 -9.96793 -9.94847 -9.93148 -9.92774 -9.92728 -9.92692 -9.92350 -9.92161 -9.92077 -9.91602 -9.91517 -9.18040 -7.00610 -6.99246 -6.99215 -0.99142 -0.95472 -0.90338 -0.86518 -0.81056 -0.77353 -0.75436 -0.70806 -0.69660 -0.69114 -0.66500 -0.64381 -0.62708 -0.58051 -0.57437 -0.56572 -0.53323 -0.51887 -0.47644 -0.46228 -0.45418 -0.43402 -0.42454 -0.42043 -0.41707 -0.40617 -0.39780 -0.39690 -0.39072 -0.38631 -0.38236 -0.37949 -0.36706 -0.36031 -0.35852 -0.34861 -0.34678 -0.34286 -0.33876 -0.32259 -0.31313 -0.29476 -0.28437 -0.26768 -0.24259 -0.24053 -0.23775 -0.22174 -0.21481 -0.20687 -0.07782 -0.05223 -0.04814 -0.03789 -0.01439 0.04598 0.05114 0.05852 0.07803 0.08532 0.08973 0.09522 0.09767 0.10285 0.11249 0.11783 0.13130 0.13455 0.13973 0.14277 0.14645 0.15454 0.15784 0.16178 0.17184 0.17580 0.17850 0.18574 0.19871 0.20186 0.21252 0.22477 0.22639 0.23084 0.23866 0.24477 0.24979 0.25472 0.26152 0.26594 0.28411 0.28703 0.29213 0.29460 0.30582 0.30710 0.32373 0.32900 0.33121 0.33712 0.34407 0.35457 0.36184 0.37014 0.37294 0.37438 0.38351 0.38939 0.39767 0.40271 0.40787 0.41420 0.42136 0.42890 0.44454 0.45061 0.45418 0.47119 0.47849 0.48601 0.49941 0.51389 0.51936 0.53539 0.53939 0.55269 0.57459 0.59870 0.60431 0.61393 0.62671 0.63326 0.66721 0.67809 0.68849 0.69225 0.70330 0.73451 0.74094 0.75015 0.77286 0.78784 0.79365 0.80884 0.82392 0.82794 0.86936 0.88148 0.88873 0.90144 0.91114 0.92081 0.93325 0.96188 0.97224 0.99471 1.01294 1.01895 1.03055 1.03807 1.04441 1.07037 1.08395 1.10013 1.11454 1.14010 1.14963 1.15832 1.16795 1.18325 1.20454 1.22279 1.24957 1.25940 1.33018 1.36388 1.39908 1.43706 1.45959 1.46787 1.67165 1.74648 5.87640 5.90746 5.91195 8.80215 22.27593 22.35040 22.41368 22.51921 22.53626 22.55231 22.56435 22.57032 22.61650 22.62379 22.67106 22.68856 22.73093 22.77184 31.47104 31.50135 41.54372 41.57501 217.70296 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 30 31 32 33 34 Cl O O N 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 H H H -0.064190 -0.275449 -0.275308 -0.202146 -0.202309 0.143965 0.269952 -0.724126 0.141431 0.210301 0.558295 -0.779230 -0.620958 -0.603419 -0.451013 -0.377352 -0.211593 -0.207834 -0.115332 0.216562 0.275324 0.262178 0.255850 0.238023 0.237339 0.236587 0.290146 0.250108 0.249993 0.271870 0.228149 0.265992 0.253568 0.254626 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O O N N C C C C C C C C C C C C C C -0.064190 -0.275449 -0.275308 -0.202146 -0.202309 0.143965 0.269952 -0.232240 0.141431 0.210301 0.558295 -0.023179 0.143114 0.168552 -0.222864 -0.111360 0.041975 0.046792 -0.115332 0.00000 4.18477958e-01 1.80588780e+00 4.55397263e-01 2.31008114e+02 -6.79918554e+00 1.73982295e+02 -2.95923282e+00 7.45343346e+00 1.35368745e+02 -14.4871 -10.7783 -0.0013 -0.0011 -0.0007 7.6594 12.5473 22.8498 40.8297 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7072 21.7561 40.7914 65.9122 77.6779 93.9393 105.7351 115.5086 135.6633 170.6954 181.3302 209.2583 277.5588 288.9657 306.6639 322.3400 324.4213 354.9778 373.8499 401.3050 402.0223 409.2191 412.2304 447.1796 467.3305 502.8061 557.5937 589.6783 624.9064 631.0310 638.0683 678.2759 710.6820 721.2198 757.3351 793.3523 830.6614 840.2604 868.2265 883.5607 943.8369 959.7753 973.3504 1000.1776 1032.7111 1039.6553 1046.6883 1068.2909 1072.6717 1098.9775 1115.0790 1120.5704 1131.3126 1185.2481 1187.2667 1208.1923 1242.4127 1250.0219 1257.1473 1298.3544 1318.5254 1328.2909 1375.4057 1388.9153 1396.6924 1409.1651 1430.5464 1436.9804 1447.1382 1466.2721 1470.9768 1475.1174 1476.4598 1478.7277 1485.9952 1501.4911 1561.8626 1586.6694 1598.9727 1621.2075 1633.0537 2991.0683 2996.6729 2999.2866 3013.3398 3050.0241 3066.9613 3089.4654 3104.7378 3118.0279 3129.0804 3139.8197 3142.3713 3143.4536 3166.2980 3170.2183 3.5874 4.2740 4.6366 1.5705 5.5355 2.5172 1.1327 3.4071 4.1519 1.8633 4.4940 1.9946 5.5579 4.5837 4.2097 3.1696 7.2276 2.7506 2.9264 2.8757 6.8275 3.1067 6.3143 6.1481 4.0295 4.3304 4.0926 5.7087 6.9241 5.4621 4.7861 3.9476 5.6387 5.6829 7.8239 2.4403 1.3801 1.9015 2.6040 2.9242 1.5347 1.8649 1.3987 4.3177 1.9581 1.5773 2.7061 2.6100 2.6451 1.9197 1.8161 1.3027 1.3122 1.1384 1.6489 2.6207 2.0763 3.4533 4.6625 1.2881 1.5229 5.5435 6.9954 1.6371 2.6417 1.4079 1.4595 1.4041 1.0964 1.0906 1.3177 1.0721 1.2398 1.2933 1.1950 1.0517 8.5159 7.3619 6.1467 8.0320 8.1823 1.0422 1.0593 1.0361 1.0330 1.1010 1.0958 1.1012 1.1021 1.0899 1.0997 1.0945 1.0897 1.1022 1.0948 1.0964 0.0002 0.0012 0.0045 0.0040 0.0197 0.0131 0.0075 0.0268 0.0450 0.0320 0.0871 0.0515 0.2523 0.2255 0.2333 0.1940 0.4482 0.2042 0.2410 0.2729 0.6501 0.3065 0.6322 0.7244 0.5185 0.6450 0.7497 1.1695 1.5931 1.2815 1.1481 1.0700 1.6780 1.7416 2.6439 0.9050 0.5610 0.7910 1.1565 1.3450 0.8055 1.0122 0.7808 2.5448 1.2304 1.0045 1.7467 1.7550 1.7932 1.3660 1.3305 0.9638 0.9895 0.9422 1.3695 2.2539 1.8883 3.1792 4.3415 1.2793 1.5600 5.7626 7.7969 1.8607 3.0362 1.6472 1.7598 1.7083 1.3528 1.3814 1.6799 1.3745 1.5923 1.6662 1.5547 1.3970 12.2395 10.9198 9.2591 12.4380 12.8566 5.4935 5.6045 5.4913 5.5266 6.0343 6.0732 6.1928 6.2591 6.2429 6.3440 6.3574 6.3399 6.4169 6.4671 6.4924 0.3397 1.2952 0.5558 0.0820 0.1832 3.8246 0.3127 3.9902 6.5398 0.1721 1.1171 0.4570 0.1289 0.3919 0.4348 5.1073 1.1802 1.0719 4.1112 9.0672 29.3588 4.1766 16.7898 3.5495 2.2138 30.1726 3.4587 10.0425 1.9472 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