Gaussian 09 GINC-KIMIK2030 CBGUSER 000294814 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.5975999999999 0 1 AuxInfo=1/0/N:17,16,14,15,6,10,11,9,5,7,12,8,13,1,4,2,3/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:33ClOO1NCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s8;s1s7;s2s3s9;s10;s11;s14s15;s12;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13601.inp" -scrdir="/scratch/" chk=000294814.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 000294814 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 35 16 16 14 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 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 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 15 15 16 17 17 12 13 33 13 5 7 8 6 18 19 9 20 21 12 22 23 10 11 13 24 25 14 26 15 27 17 16 28 16 29 30 31 32 1.7422 1.3814 0.9931 1.2076 1.495 1.4879 1.4297 1.5374 1.1143 1.1135 1.5306 1.1097 1.1114 1.5054 1.1208 1.1171 1.4153 1.4115 1.4966 1.1166 1.1117 1.3928 1.0885 1.3955 1.087 1.327 1.3989 1.0901 1.3972 1.0904 1.0861 1.0828 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 7 4 4 4 6 6 18 5 5 5 9 9 20 4 4 4 12 12 22 4 4 10 6 6 6 13 13 24 8 8 14 8 8 15 1 1 7 2 2 3 10 10 16 11 11 16 14 14 15 12 12 31 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 7 8 8 6 18 19 18 19 19 9 20 21 20 21 21 12 22 23 22 23 23 10 11 11 13 24 25 24 25 25 14 26 26 15 27 27 7 17 17 3 9 9 16 28 28 16 29 29 15 30 30 31 32 32 112.7543 113.1408 118.2577 117.0897 109.8418 111.8107 110.0221 109.7038 109.9197 105.4569 111.8329 109.4005 110.2858 110.1374 109.3936 105.6045 113.6683 108.9664 107.6721 109.4483 111.7276 104.963 119.2255 121.6737 118.896 111.3413 109.9622 111.3474 109.8743 109.3565 104.7549 120.1731 120.2264 119.5864 120.0286 120.9823 118.9889 113.5968 119.5746 126.8276 119.2786 109.3941 131.3252 120.7378 119.5116 119.7506 120.8887 119.3321 119.7791 119.2718 120.3334 120.3946 123.9767 122.8216 113.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 22 22 23 23 4 4 11 11 4 4 10 10 6 6 24 24 25 25 8 8 26 26 8 8 27 27 1 1 7 7 10 10 28 28 11 11 29 29 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 3 9 6 18 19 6 18 19 12 22 23 12 22 23 10 11 10 11 9 20 21 9 20 21 9 20 21 13 24 25 13 24 25 13 24 25 1 17 1 17 1 17 14 26 14 26 15 27 15 27 2 3 2 3 2 3 16 28 16 28 16 29 16 29 31 32 31 32 15 30 15 30 14 30 14 30 -0.3989 -179.9307 130.227 -107.7351 9.0958 -87.4053 34.6325 151.4635 67.2378 -170.4157 -57.0852 -75.5981 46.7484 160.0789 -176.0397 9.2194 -35.1378 150.1212 -67.2228 170.4814 54.7459 169.4935 47.1978 -68.5377 53.97 -68.3258 175.9387 -175.8728 62.1061 -53.5448 -53.9994 -176.0206 68.3285 61.6478 -60.3734 -176.0242 -106.9301 72.6823 130.9898 -49.3978 15.1744 -165.2132 -174.2086 4.416 0.6795 179.3042 174.0318 -5.8753 -0.7259 179.3669 -172.7165 7.8273 -50.6445 129.8994 63.8138 -115.6424 -0.3995 179.5043 -179.033 0.8708 0.4961 -179.6656 -179.5949 0.2434 -0.0127 179.3163 -179.6043 -0.2753 0.155 179.999 -179.7486 0.0954 -0.2035 179.9526 179.959 0.1151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8580 LenP2D= 27817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.71D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00268 0.00354 0.00375 0.00701 0.00799 0.00909 0.01712 0.01879 0.01936 0.01975 0.02022 0.02084 0.02110 0.02121 0.02137 0.02148 0.02191 0.02559 0.02857 0.03447 0.03586 0.03739 0.04602 0.04672 0.04810 0.05263 0.05388 0.06134 0.06521 0.08332 0.09268 0.09665 0.09773 0.12184 0.13236 0.13266 0.13601 0.14059 0.15910 0.15994 0.16000 0.16007 0.16010 0.16081 0.16144 0.19006 0.21478 0.21916 0.21984 0.22004 0.22341 0.22792 0.23769 0.24779 0.25146 0.25252 0.25564 0.26422 0.27916 0.29093 0.29696 0.30621 0.31780 0.31951 0.32170 0.32207 0.32319 0.32442 0.32545 0.32640 0.32726 0.32965 0.34402 0.34775 0.34818 0.34895 0.35198 0.35271 0.35333 0.35749 0.40546 0.40908 0.42496 0.43765 0.45694 0.45999 0.47226 0.48554 0.49000 0.52606 0.61056 0.97982 RFO step: Lambda=-8.73518854D-08. 1 2 3 0.00146634 0.00000160 0.00000000 0.00000081 0.00000034 0.00000034 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 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 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 3.47883 2.65681 1.88193 2.36171 2.79570 2.77307 2.67152 2.92845 2.09186 2.08821 2.90828 2.09199 2.08671 2.88276 2.09545 2.08939 2.70173 2.70199 2.86399 2.09261 2.09451 2.66378 2.06438 2.66306 2.06560 2.54884 2.67003 2.07197 2.67080 2.07170 2.06861 2.06481 2.07188 1.90448 2.06088 2.10992 2.10914 1.99661 1.91591 1.87982 1.91163 1.90966 1.84377 1.96061 1.89467 1.92893 1.91652 1.90328 1.85698 2.02574 1.93717 1.88064 1.87154 1.88255 1.85877 2.11938 2.11450 2.04926 1.97076 1.92790 1.94785 1.88147 1.87892 1.85163 2.11131 2.10621 2.06547 2.11089 2.10543 2.06686 1.97635 2.07950 2.22673 2.12617 1.93430 2.22272 2.11436 2.07484 2.09396 2.11486 2.07417 2.09415 2.06565 2.10883 2.10870 2.14045 2.08939 2.05334 -0.00631 3.13571 1.84923 -2.27707 -0.27777 -1.37815 0.77874 2.77804 1.76768 -2.37320 -0.34429 -1.28817 0.85414 2.88305 -3.13549 0.01635 -0.08206 3.06978 -1.05078 3.10964 1.07924 3.07322 0.95045 -1.07995 1.05980 -1.06297 -3.09337 -3.13982 1.03509 -1.02037 -1.02957 -3.13784 1.08988 0.99884 -1.10944 3.11828 -0.94065 2.23916 -3.11704 0.06277 1.17030 -1.93308 -3.12418 0.03915 0.00754 -3.11232 3.12976 -0.01299 -0.00199 3.13845 3.11639 -0.02474 -1.03228 2.10977 0.95840 -2.18273 -0.00618 -3.13979 3.11417 -0.01943 -0.00510 3.14005 3.13763 -0.00042 -0.01003 3.13093 3.09135 -0.05087 -0.00097 -3.13862 3.13255 -0.00510 0.00657 -3.13897 -3.13861 -0.00097 0.00005 0.00002 0.00000 0.00004 -0.00001 0.00008 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00004 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00006 -0.00001 -0.00003 -0.00004 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00006 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00001 -0.00001 0.00010 0.00000 0.00001 0.00002 0.00003 0.00006 0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00005 0.00015 -0.00012 0.00005 0.00018 0.00028 -0.00011 -0.00007 -0.00015 0.00003 0.00000 0.00013 -0.00005 -0.00001 -0.00009 0.00002 0.00000 0.00006 -0.00012 -0.00009 0.00017 -0.00005 0.00004 0.00003 -0.00004 0.00001 -0.00003 -0.00004 0.00002 -0.00002 0.00005 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00002 -0.00016 -0.00110 -0.00118 -0.00128 0.00036 0.00028 0.00019 -0.00057 -0.00039 -0.00046 -0.00202 -0.00184 -0.00192 0.00056 0.00033 0.00205 0.00182 0.00000 0.00007 0.00010 0.00005 0.00013 0.00016 0.00012 0.00019 0.00022 0.00012 0.00018 0.00018 0.00007 0.00013 0.00013 0.00003 0.00010 0.00009 0.00047 0.00026 0.00045 0.00023 0.00034 0.00013 -0.00013 0.00020 0.00009 0.00042 0.00015 0.00025 -0.00007 0.00003 -0.00030 -0.00049 -0.00038 -0.00057 -0.00035 -0.00054 -0.00005 0.00003 -0.00037 -0.00029 0.00001 0.00006 -0.00008 -0.00004 0.00023 -0.00023 0.00046 -0.00001 -0.00001 -0.00003 -0.00009 -0.00011 0.00003 0.00005 -0.00002 0.00001 0.00035 0.00004 0.00000 0.00007 -0.00006 0.00019 -0.00019 0.00005 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00009 -0.00012 -0.00006 0.00002 0.00004 0.00010 -0.00001 -0.00003 0.00005 0.00010 0.00002 0.00001 0.00003 0.00003 0.00002 0.00006 0.00001 0.00001 0.00004 0.00000 -0.00011 0.00006 0.00010 -0.00010 0.00022 0.00000 -0.00005 -0.00018 0.00004 -0.00006 0.00013 -0.00017 0.00002 0.00005 0.00000 -0.00003 -0.00022 -0.00003 0.00014 0.00004 0.00000 0.00010 0.00001 -0.00004 0.00003 -0.00003 0.00012 0.00006 -0.00011 -0.00013 0.00009 -0.00001 0.00001 0.00001 -0.00003 -0.00004 0.00007 -0.00001 -0.00008 0.00009 0.00011 -0.00002 -0.00009 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00007 0.00011 -0.00004 0.00001 0.00002 -0.00053 -0.00059 -0.00069 0.00035 0.00028 0.00019 0.00009 -0.00005 0.00013 -0.00080 -0.00094 -0.00076 -0.00029 -0.00039 0.00062 0.00052 -0.00021 -0.00024 -0.00012 -0.00024 -0.00027 -0.00015 -0.00010 -0.00013 0.00000 0.00006 0.00014 -0.00008 -0.00003 0.00005 -0.00018 -0.00004 0.00004 -0.00019 -0.00031 -0.00029 -0.00014 -0.00012 -0.00027 -0.00026 0.00000 -0.00007 0.00010 0.00002 0.00006 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-0.00014 -0.00163 -0.00178 -0.00196 0.00071 0.00056 0.00038 -0.00048 -0.00044 -0.00034 -0.00282 -0.00278 -0.00268 0.00027 -0.00005 0.00267 0.00234 -0.00022 -0.00017 -0.00002 -0.00019 -0.00014 0.00001 0.00002 0.00006 0.00022 0.00018 0.00032 0.00010 0.00004 0.00018 -0.00004 -0.00001 0.00013 -0.00009 0.00016 -0.00004 0.00030 0.00011 0.00007 -0.00012 -0.00012 0.00012 0.00019 0.00044 0.00021 0.00021 -0.00011 -0.00010 -0.00098 -0.00116 -0.00100 -0.00119 -0.00099 -0.00118 -0.00010 -0.00005 -0.00035 -0.00029 -0.00007 0.00003 -0.00007 0.00003 0.00005 -0.00011 0.00026 0.00010 -0.00007 -0.00004 -0.00013 -0.00010 0.00015 0.00013 0.00005 0.00003 3.47900 2.65678 1.88192 2.36176 2.79564 2.77327 2.67133 2.92850 2.09191 2.08823 2.90824 2.09199 2.08669 2.88277 2.09533 2.08934 2.70178 2.70206 2.86415 2.09261 2.09448 2.66384 2.06443 2.66307 2.06563 2.54885 2.67003 2.07198 2.67088 2.07171 2.06863 2.06485 2.07193 1.90453 2.06082 2.11007 2.10922 1.99711 1.91581 1.87970 1.91130 1.90974 1.84372 1.96086 1.89445 1.92894 1.91647 1.90329 1.85696 2.02558 1.93702 1.88069 1.87175 1.88249 1.85891 2.11942 2.11442 2.04930 1.97071 1.92798 1.94793 1.88134 1.87884 1.85173 2.11127 2.10621 2.06550 2.11086 2.10541 2.06692 1.97636 2.07942 2.22680 2.12629 1.93427 2.22262 2.11437 2.07483 2.09396 2.11487 2.07420 2.09411 2.06566 2.10885 2.10867 2.14041 2.08955 2.05322 -0.00628 3.13557 1.84760 -2.27884 -0.27973 -1.37744 0.77930 2.77842 1.76720 -2.37364 -0.34463 -1.29099 0.85135 2.88037 -3.13521 0.01629 -0.07939 3.07212 -1.05100 3.10946 1.07922 3.07303 0.95031 -1.07994 1.05982 -1.06290 -3.09315 -3.13965 1.03541 -1.02028 -1.02954 -3.13766 1.08983 0.99882 -1.10930 3.11819 -0.94049 2.23912 -3.11674 0.06288 1.17037 -1.93320 -3.12430 0.03927 0.00773 -3.11188 3.12996 -0.01278 -0.00210 3.13834 3.11541 -0.02590 -1.03328 2.10858 0.95741 -2.18391 -0.00629 -3.13984 3.11382 -0.01972 -0.00516 3.14008 3.13756 -0.00039 -0.00998 3.13082 3.09161 -0.05077 -0.00104 -3.13866 3.13242 -0.00520 0.00672 -3.13884 -3.13856 -0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000015 0.006656 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.001250e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 15 15 16 17 17 12 13 33 13 5 7 8 6 18 19 9 20 21 12 22 23 10 11 13 24 25 14 26 15 27 17 16 28 16 29 30 31 32 1.8409 1.4059 0.9959 1.2498 1.4794 1.4674 1.4137 1.5497 1.107 1.105 1.539 1.107 1.1042 1.5255 1.1089 1.1057 1.4297 1.4298 1.5156 1.1074 1.1084 1.4096 1.0924 1.4092 1.0931 1.3488 1.4129 1.0964 1.4133 1.0963 1.0947 1.0927 1.0964 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 7 4 4 4 6 6 18 5 5 5 9 9 20 4 4 4 12 12 22 4 4 10 6 6 6 13 13 24 8 8 14 8 8 15 1 1 7 2 2 3 10 10 16 11 11 16 14 14 15 12 12 31 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 7 8 8 6 18 19 18 19 19 9 20 21 20 21 21 12 22 23 22 23 23 10 11 11 13 24 25 24 25 25 14 26 26 15 27 27 7 17 17 3 9 9 16 28 28 16 29 29 15 30 30 31 32 32 109.1189 118.0798 120.8893 120.8449 114.3976 109.7737 107.7059 109.5282 109.4155 105.6405 112.3345 108.5568 110.5194 109.8083 109.0496 106.3974 116.0664 110.9916 107.7529 107.2311 107.862 106.4999 121.4316 121.1519 117.414 112.9163 110.4607 111.6033 107.8 107.654 106.0905 120.969 120.6771 118.3425 120.9454 120.6323 118.4223 113.2366 119.1464 127.5821 121.8206 110.8272 127.3522 121.1439 118.8796 119.9749 121.1726 118.8411 119.986 118.3531 120.8272 120.8194 122.639 119.7133 117.6477 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 4 4 22 22 23 23 4 4 11 11 4 4 10 10 6 6 24 24 25 25 8 8 26 26 8 8 27 27 1 1 7 7 10 10 28 28 11 11 29 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 13 13 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 3 9 6 18 19 6 18 19 12 22 23 12 22 23 10 11 10 11 9 20 21 9 20 21 9 20 21 13 24 25 13 24 25 13 24 25 1 17 1 17 1 17 14 26 14 26 15 27 15 27 2 3 2 3 2 3 16 28 16 28 16 29 16 29 31 32 31 32 15 30 15 30 14 30 14 -0.3616 179.6631 105.9531 -130.4664 -15.9149 -78.962 44.6184 159.17 101.2805 -135.9744 -19.7264 -73.8066 48.9385 165.1865 -179.6502 0.9367 -4.7016 175.8853 -60.2053 178.1691 61.8356 176.0825 54.4569 -61.8765 60.7221 -60.9034 -177.2369 -179.8986 59.3063 -58.4631 -58.9901 -179.7851 62.4454 57.2291 -63.5659 178.6646 -53.8954 128.2942 -178.5932 3.5963 67.0531 -110.7573 -179.002 2.2432 0.4322 -178.3226 179.3218 -0.7444 -0.1141 179.8197 178.5562 -1.4174 -59.1453 120.8811 54.9125 -125.061 -0.3543 -179.8966 178.4288 -1.1135 -0.292 179.9115 179.7728 -0.0238 -0.575 179.3892 177.1213 -2.9145 -0.0556 -179.8296 179.4817 -0.2922 0.3765 -179.8496 -179.8293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 237.5975999999999 AuxInfo=1/0/N:17,16,14,15,6,10,11,9,5,7,12,8,13,1,4,2,3/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:33ClOO1NCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s8;s1s7;s2s3s9;s10;s11;s14s15;s12;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.339963 0.000000 7.576250 2.235627 0.000000 3.676116 5.213501 5.140665 0.000000 3.635488 4.889981 4.418371 1.494996 0.000000 5.004007 3.705076 2.902008 2.481749 1.537449 0.000000 2.720509 5.818937 6.182507 1.487940 2.489453 3.645200 0.000000 4.669931 6.117088 5.797795 1.429730 2.510584 3.281564 2.489102 0.000000 5.305157 2.349702 2.466740 3.046782 2.541047 1.530626 3.817244 4.082575 0.000000 5.270613 6.888375 6.852074 2.454232 3.808622 4.548478 2.904325 1.415327 5.086185 0.000000 5.549884 6.543095 5.733450 2.481121 2.888096 3.371610 3.751210 1.411548 4.529288 2.434416 0.000000 1.742219 7.106469 7.280512 2.505689 3.083068 4.535247 1.505369 3.189678 4.975191 3.587232 4.225301 0.000000 6.755897 1.381389 1.207558 4.423750 3.867236 2.499995 5.284170 5.261023 1.496610 6.229122 5.485037 6.467853 0.000000 6.513217 7.892710 7.682455 3.729847 4.944534 5.553885 4.281645 2.434086 6.202518 1.392838 2.797694 4.801564 7.198362 0.000000 6.740870 7.596556 6.713619 3.748036 4.283442 4.649161 4.891614 2.431348 5.759636 2.794039 1.395511 5.292284 6.571563 2.412550 0.000000 7.168498 8.221708 7.631933 4.245346 5.147174 5.607467 5.116813 2.819285 6.501787 2.426657 2.429302 5.543121 7.360083 1.398903 1.397185 0.000000 2.660556 8.235774 8.250310 3.243891 3.930082 5.414486 2.534172 3.378609 6.054621 3.510588 4.246891 1.327040 7.521393 4.447931 5.045231 5.140632 0.000000 3.870219 5.813966 4.998792 2.171320 1.114322 2.181905 3.166000 2.683116 3.494676 4.053136 2.611888 3.331482 4.665968 5.002737 3.938937 4.968709 3.879226 0.000000 2.877391 5.004523 4.790511 2.148177 1.113455 2.184036 2.489198 3.393172 2.746868 4.555702 3.930289 2.854901 4.125661 5.792810 5.320889 6.121902 3.917633 1.772807 0.000000 5.427543 4.026913 2.755983 3.435307 2.174541 1.109704 4.535065 4.178483 2.178022 5.519565 4.015377 5.215402 2.712883 6.458712 5.244995 6.355149 6.071805 2.431123 2.570058 0.000000 5.792860 3.982030 2.925757 2.697765 2.187213 1.111431 4.083803 3.015254 2.169763 4.222311 2.822040 5.043409 2.762070 5.014807 3.920830 4.902768 5.743428 2.582652 3.108005 1.769254 0.000000 3.537644 6.200135 6.763537 2.134059 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6.169205 4.659672 1.762393 0.000000 5.505088 4.083074 2.859138 3.472565 2.172310 1.107035 4.434945 4.248351 2.179157 5.605305 4.135897 5.586810 2.794061 6.582258 5.396389 6.514979 6.886712 2.465541 2.504712 0.000000 5.672361 4.074561 2.810005 2.839169 2.195557 1.104240 4.051890 3.104598 2.167299 4.362175 2.834424 5.334967 2.767415 5.150843 3.953532 5.003359 6.502060 2.542037 3.101213 1.770608 0.000000 3.771332 5.392740 6.065974 2.132793 3.358236 4.073034 1.108865 2.756762 3.771642 2.722132 4.145133 2.135153 5.080153 4.065033 5.122023 5.111364 2.677440 4.201384 3.509764 5.070969 4.421665 0.000000 3.048560 4.953678 5.579209 2.089331 2.545516 3.372765 1.105656 3.383950 3.102147 3.966613 4.561104 2.141095 4.560579 5.372867 5.822446 6.180917 3.204467 3.484432 2.171448 4.121125 4.123408 1.774394 0.000000 5.466375 2.637870 3.161976 2.752344 2.817443 2.187743 3.013227 3.523683 1.107359 4.288688 4.201032 4.533679 2.132895 5.400176 5.334115 5.866795 5.495155 3.839820 3.174306 3.101297 2.535701 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6.737396 4.637579 4.938565 5.133163 5.941039 3.453680 6.230467 3.909597 2.162936 6.533823 6.878093 3.426049 1.096295 2.179018 7.272177 4.483349 5.992651 5.687332 4.299482 6.148080 6.719279 6.046278 7.121933 5.001331 2.458330 4.341176 0.000000 7.352141 9.053650 8.272057 5.384391 6.271873 6.672774 6.267385 3.970764 7.412758 3.451520 3.451677 6.624863 8.159122 2.186276 2.186563 1.094664 6.910563 6.078426 7.248604 7.488343 5.936179 6.125755 7.261758 6.865848 8.264161 4.332960 4.334442 2.521704 2.522092 0.000000 2.916966 8.930559 9.487987 4.586041 5.611363 6.957069 3.571868 4.956201 7.083072 4.554978 6.194791 2.145426 8.549473 5.524632 6.927398 6.658127 1.092653 5.933923 5.379708 7.715036 7.421380 3.766827 4.116767 6.539525 6.896299 3.793244 6.786628 5.617990 7.926893 7.496870 0.000000 3.785667 7.765097 8.532906 3.996306 5.272978 6.340778 2.834792 4.275271 6.189565 3.626391 5.663109 2.118318 7.536917 4.651214 6.356831 5.952276 1.096391 5.846010 5.231027 7.264101 6.695840 2.475514 3.494468 5.424767 6.130008 2.615325 6.382404 4.657910 7.435676 6.804888 1.872903 0.000000 8.737006 0.995872 2.394118 6.221269 5.816971 4.509151 6.474265 6.887119 3.273355 7.649988 7.179857 7.956656 1.971176 8.544669 8.133642 8.781437 8.878680 6.675044 5.998444 4.689592 4.673035 6.337247 5.946129 3.546901 3.523842 7.779964 6.911408 9.251949 8.559821 9.630962 9.914393 8.715261 0.000000 0.4365556 0.2574504 0.1923490 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8582 LenP2D= 27630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.91D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 201 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1168.80168698933 -1168.82752738527 -0.025840395941 -1169.09078952410 -0.263262138823 -1168.88438596195 0.206403562147 -1169.17213632191 -0.287750359959 -1169.18783197442 -0.015695652513 -1169.18931429261 -0.001482318194 -1169.18941174905 -0.000097456436 -1169.18941995397 -0.000008204918 -1169.18953054292 -0.000110588947 -1169.18953033690 0.000000206013 -1169.18953081627 -0.000000479364 -1169.18953095103 -0.000000134762 -1169.18953097190 -0.000000020867 -1169.18953097296 -0.000000001066 -1169.18953097302 -0.000000000058 -1169.18953097304 -0.000000000022 -1169.18953097 17 1.165110644241e+03 -5.308784482940e+03 1.693177353891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32113211e-01 -1.26701325e-01 -4.52067711e-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 17 8 8 7 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 1 0.005617335 -0.042437149 0.016549314 0.007738302 -0.012934169 -0.027425790 0.016322631 0.035803298 0.058239526 -0.010347813 -0.008608218 0.008331293 0.000951565 0.004082452 0.001192131 0.000045887 0.002599633 0.008977935 0.014977855 0.008316290 -0.020519947 0.012508725 -0.014231233 -0.004661223 -0.013753111 0.000488316 -0.003207737 0.000294471 -0.001417035 -0.002594682 0.003297236 -0.003289936 0.004684294 0.010289156 0.015322477 -0.014506097 -0.009324456 -0.026524945 -0.043018763 -0.005441512 0.002153113 -0.009067979 -0.000820368 0.006406255 0.007899851 -0.003770271 0.010841012 0.000818187 -0.027141764 0.015187113 0.001101936 -0.000245040 -0.001390141 -0.003647051 0.000195077 0.005651944 -0.003143901 0.000074270 -0.000863332 -0.001469980 -0.000818954 -0.003974405 -0.000335276 0.002628379 -0.005293862 0.010622750 -0.007764061 0.003379192 0.003487512 0.004072752 -0.000331066 0.005770130 0.002674352 0.002053338 0.001797133 -0.000786499 0.000776013 -0.003376930 0.002182152 -0.000570693 0.002790979 -0.001843079 0.001007873 -0.003618635 0.000266961 0.002066534 0.003312518 -0.002240639 0.005677598 -0.000166374 -0.003435622 -0.007564102 0.005614123 0.004547718 0.005957444 -0.004501399 -0.000951635 0.001660392 0.004072153 0.058239526 0.012272029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1169.20912866824 -1169.20914528713 -0.000016618887 -1169.20914528324 0.000000003888 -1169.20914533473 -0.000000051490 -1169.20914536322 -0.000000028484 -1169.20914536613 -0.000000002917 -1169.20914536631 -0.000000000176 -1169.20914536627 0.000000000037 -1169.20914537 8 1.164372459191e+03 -5.292397564914e+03 1.685449633683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -100.705453 -18.814360 -18.772723 -14.025311 -10.043544 -9.977521 -9.962077 -9.945031 -9.939160 -9.924503 -9.919454 -9.906359 -9.898967 -9.898380 -9.895488 -9.894610 -9.889683 -9.184423 -7.009888 -6.996710 -6.996273 -1.020574 -0.940965 -0.874699 -0.795347 -0.761617 -0.736569 -0.706534 -0.677630 -0.673016 -0.661747 -0.621381 -0.582117 -0.542627 -0.540808 -0.518684 -0.502872 -0.478239 -0.457250 -0.453746 -0.434592 -0.431352 -0.427358 -0.419506 -0.415772 -0.400053 -0.383798 -0.376953 -0.372555 -0.363235 -0.357385 -0.354114 -0.344977 -0.334929 -0.321230 -0.318928 -0.315668 -0.307433 -0.303304 -0.290676 -0.280842 -0.272538 -0.251669 -0.238752 -0.236168 -0.217432 -0.167678 -0.056174 -0.051242 -0.030092 -0.023083 -0.015535 0.034169 0.068184 0.074522 0.085732 0.087641 0.101742 0.108543 0.112022 0.117880 0.122421 0.131893 0.137050 0.141450 0.146789 0.154003 0.158891 0.165748 0.169914 0.180138 0.189222 0.199099 0.205925 0.211740 0.222320 0.226198 0.228361 0.239198 0.258854 0.264081 0.271374 0.273021 0.281254 0.294705 0.295579 0.303965 0.312061 0.322125 0.324144 0.332915 0.343999 0.347229 0.357417 0.367905 0.372039 0.376999 0.386708 0.388314 0.395190 0.396879 0.408992 0.415146 0.421288 0.429681 0.437160 0.441206 0.452829 0.462269 0.479534 0.483212 0.489072 0.498029 0.514209 0.522195 0.542369 0.551283 0.571129 0.596866 0.611552 0.621346 0.630793 0.637769 0.641238 0.665418 0.673372 0.682090 0.701848 0.726637 0.732537 0.748392 0.753798 0.775840 0.803286 0.832061 0.846365 0.852311 0.878993 0.900369 0.915510 0.921873 0.926401 0.946909 0.972830 0.982127 0.992327 1.004145 1.023319 1.037191 1.044870 1.097884 1.117769 1.124576 1.127442 1.145904 1.166693 1.175278 1.196385 1.208090 1.233127 1.255799 1.317421 1.338309 1.389939 1.482467 1.515792 1.564004 1.582283 1.681930 5.881773 5.908654 5.932722 8.791070 22.290854 22.365666 22.378174 22.531151 22.565269 22.572318 22.590389 22.624691 22.646628 22.663573 22.664677 22.697045 22.787135 31.563579 41.449828 41.519419 217.687548 137.016910 29.116175 29.117182 22.047088 15.957757 15.957209 15.957589 15.957453 15.958428 15.955833 15.955351 15.957319 15.955953 15.955819 15.954722 15.954761 15.956112 21.398125 20.479492 20.497253 20.497362 2.511220 2.857818 1.782270 2.322780 1.536587 1.529181 2.098594 1.599050 1.630439 1.612262 1.632459 1.636174 1.480768 1.622789 1.559793 1.488061 1.244609 1.388414 1.228921 1.254438 1.207847 1.334777 1.625601 1.878301 1.305219 1.428454 1.361382 1.386444 1.452476 1.297738 1.456676 1.877139 1.799285 1.239187 1.246092 1.390904 1.462816 1.445810 1.425307 2.398163 2.335605 1.354296 2.416629 1.731782 1.143402 1.564378 2.258764 1.489276 1.461341 2.412981 1.573925 1.556104 1.267556 1.213662 1.340784 1.410771 1.225606 1.357702 1.306643 1.474588 1.613941 1.282033 1.952760 1.165235 1.167635 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-0.00606 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22402 0.97456 1.01059 1.08633 0.93845 1.80208 1.79971 1.78567 0.22739 0.22796 0.22868 0.91443 0.87991 0.70514 0.94880 0.92859 0.64769 1.13238 0.85936 0.95468 0.89135 1.05548 1.23538 1.15097 0.26828 0.48036 0.39176 1.13255 0.85915 0.97845 0.85298 1.22442 1.02928 1.11975 0.36951 0.31500 0.34669 1.15908 0.83119 0.80436 0.72639 1.12905 0.94664 1.01849 0.33572 0.05294 0.13870 1.17432 0.81421 0.73020 0.66547 0.85431 0.93227 0.84594 0.08610 0.21721 0.14038 1.17427 0.81423 0.72345 0.62393 0.85973 0.92762 0.87900 0.05483 0.18980 0.12075 1.17429 0.81418 0.73092 0.67712 0.88553 0.87215 0.89380 0.12280 0.15754 0.20586 1.17441 0.81412 0.76788 0.30307 0.82988 0.83171 0.90609 0.07714 -0.08395 -0.07383 1.17423 0.81420 0.72675 0.63567 0.85206 0.92100 0.91982 0.07195 0.18644 0.15194 1.17431 0.81412 0.74758 0.51948 0.83922 0.92021 0.87658 0.20110 0.08121 0.18009 1.17431 0.81414 0.74697 0.52644 0.85142 0.90287 0.88311 0.23310 0.03860 0.18468 1.17467 0.81387 0.77060 0.48400 0.91199 0.79523 0.76876 -0.00888 0.18213 -0.08909 1.17472 0.81391 0.81144 0.24077 0.89912 0.75193 0.75904 0.13396 0.14785 0.09278 1.17442 0.81412 0.75528 0.52961 0.81138 0.90310 0.88643 0.21717 0.00356 0.13521 1.17442 0.81410 0.75465 0.53585 0.80448 0.91174 0.88532 0.15925 0.08495 0.11793 1.17437 0.81421 0.75042 0.52742 0.82456 0.91990 0.87267 0.18861 0.14795 0.04898 1.17439 0.81426 0.75098 0.59187 0.91749 0.80483 0.90879 0.19950 0.26893 0.15914 0.51438 0.24721 0.51562 0.25868 0.51048 0.26992 0.51206 0.24220 0.51027 0.25372 0.51123 0.24229 0.50534 0.22787 0.50627 0.25533 0.52023 0.25617 0.51928 0.24709 0.51693 0.26472 0.51682 0.26270 0.51608 0.25752 0.50711 0.23967 0.50838 0.26538 0.47300 0.14855 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 Cl O O N 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 H -0.073829 -0.419987 -0.227766 -0.142571 -0.460398 -0.367599 -0.534179 0.453473 -0.454060 -0.353904 -0.355638 0.196714 0.174478 -0.230275 -0.242686 -0.269090 -0.590173 0.238411 0.225700 0.219604 0.245742 0.236006 0.246472 0.266787 0.238398 0.223599 0.233629 0.218351 0.220481 0.226408 0.253214 0.226240 0.378447 0.00000 1.08724519e-01 -7.04133669e-01 -8.42690971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2764 -1.7897 -2.1419 2.8049 -110.6021 -107.9606 -102.8924 -5.8390 1.9331 2.1329 -3.4504 -0.8089 4.2593 -5.8390 1.9331 2.1329 73.9846 99.5840 -20.4299 10.9858 -2.9812 -79.4091 3.2330 25.6524 -0.8434 -12.0873 -3833.9461 -2471.6367 -744.2205 -36.6037 -319.4544 -34.4311 -5.2829 -57.4448 -24.2988 -1117.5450 -806.5836 -541.1902 -22.0090 17.2096 28.9189 0 -1169.2091454 9.754E-9 2.659E-5 -2.5653171,-0.6013834,3.1667005,-4.3411634,1.437176,1.58576 C01 [X(C13H16Cl1N1O2)] 0.1087245 -0.7041337 -0.842691 @ -0.000013025 -0.000016661 0.000046754 0.000000159 -0.000013344 -0.000014281 0.000005184 0.000038483 0.000032946 -0.000061895 0.000076848 0.000108535 0.000011350 0.000008890 -0.000058817 0.000018788 -0.000008324 0.000006135 -0.000005745 -0.000062766 -0.000122984 0.000043299 -0.000040425 -0.000029538 -0.000064129 -0.000011949 0.000019383 0.000001842 -0.000005243 -0.000004314 0.000012771 0.000004768 0.000013984 0.000031733 0.000003613 -0.000018400 0.000039058 -0.000015330 -0.000017361 -0.000008405 0.000012556 -0.000000371 0.000005280 -0.000007159 0.000022466 -0.000015453 0.000007330 -0.000017263 0.000031917 -0.000006318 0.000005620 0.000007050 0.000004151 0.000019550 -0.000010626 -0.000006664 -0.000003465 -0.000007380 0.000000270 0.000000555 -0.000006982 -0.000002037 0.000004360 0.000008893 0.000006128 0.000033312 -0.000009899 0.000014994 0.000003966 0.000009972 0.000011656 0.000002553 0.000012911 0.000008513 -0.000002853 -0.000006775 -0.000012017 -0.000011858 0.000005624 -0.000005159 0.000006037 -0.000002938 0.000000036 -0.000005529 -0.000003774 0.000004859 0.000001019 -0.000000692 0.000005572 0.000001140 -0.000013447 -0.000003662 -0.000003614 -0.000017238 0.000005256 -0.000019436 0.000002569 0.000003137 0.000001766 237.5975999999999 AuxInfo=1/0/N:17,16,14,15,6,10,11,9,5,7,12,8,13,1,4,2,3/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:33ClOO1NCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s8;s1s7;s2s3s9;s10;s11;s14s15;s12;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000294814 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.5975999999999 0 1 AuxInfo=1/0/N:17,16,14,15,6,10,11,9,5,7,12,8,13,1,4,2,3/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:33ClOO1NCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s8;s1s7;s2s3s9;s10;s11;s14s15;s12;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14420.inp" -scrdir="/scratch/" chk=000294814-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 000294814 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 35 16 16 14 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 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 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 (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| 0.000209 0.000053 0.045630 0.012317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.883354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.3663157309 210 484 210 67 67 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 33 33 33 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 0 237.5975999999999 AuxInfo=1/0/N:17,16,14,15,6,10,11,9,5,7,12,8,13,1,4,2,3/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:33ClOO1NCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s8;s1s7;s2s3s9;s10;s11;s14s15;s12;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.772737 0.000000 7.837824 2.321937 0.000000 3.218925 5.324542 5.163522 0.000000 3.533068 4.971497 4.441581 1.479420 0.000000 5.040432 3.781138 2.904347 2.546402 1.549672 0.000000 2.816384 5.504181 5.920732 1.467445 2.527019 3.545423 0.000000 4.017945 6.077856 5.668650 1.413709 2.516881 3.302077 2.505847 0.000000 5.573211 2.405975 2.481366 3.077991 2.565657 1.538995 3.537658 3.983470 0.000000 4.512322 6.843367 6.719500 2.480041 3.836238 4.596660 2.913701 1.429696 4.998661 0.000000 4.926077 6.491276 5.561292 2.476759 2.913313 3.385335 3.821443 1.429832 4.425637 2.443530 0.000000 1.840918 6.975459 7.376040 2.539257 3.509074 4.817934 1.525491 3.258489 4.986253 3.352415 4.540590 0.000000 7.080369 1.405920 1.249766 4.485728 3.923384 2.545950 4.996817 5.177805 1.515559 6.141436 5.385978 6.474966 0.000000 5.684713 7.824962 7.511483 3.767846 4.987520 5.611307 4.323104 2.470849 6.106402 1.409612 2.814032 4.642734 7.087989 0.000000 6.012694 7.524933 6.507318 3.765209 4.322471 4.679461 4.975566 2.470350 5.652620 2.813395 1.409232 5.553922 6.452585 2.427037 0.000000 6.360336 8.149096 7.434705 4.289736 5.204862 5.666524 5.199382 2.876101 6.405271 2.458349 2.458721 5.618481 7.243106 1.412917 1.413327 0.000000 2.761681 7.901792 8.493918 3.685655 4.812316 6.060598 2.579954 4.108734 6.098897 3.731607 5.436838 1.348790 7.540113 4.838709 6.238123 6.007882 0.000000 3.599957 5.893876 5.016946 2.126527 1.106964 2.184878 3.314697 2.722611 3.514399 4.102976 2.686974 3.978378 4.723830 5.075095 4.024045 5.065316 5.266559 0.000000 3.086614 5.108840 4.875357 2.098611 1.105031 2.181985 2.538543 3.380129 2.814379 4.559527 3.953161 3.320425 4.221878 5.816779 5.357055 6.169205 4.659672 1.762393 0.000000 5.505089 4.083074 2.859138 3.472565 2.172311 1.107035 4.434945 4.248351 2.179158 5.605306 4.135896 5.586810 2.794061 6.582257 5.396389 6.514979 6.886712 2.465542 2.504713 0.000000 5.672362 4.074561 2.810005 2.839169 2.195557 1.104240 4.051890 3.104598 2.167300 4.362175 2.834424 5.334967 2.767416 5.150842 3.953532 5.003359 6.502061 2.542037 3.101214 1.770608 0.000000 3.771333 5.392741 6.065974 2.132793 3.358237 4.073034 1.108866 2.756762 3.771642 2.722132 4.145133 2.135153 5.080154 4.065033 5.122024 5.111364 2.677440 4.201384 3.509765 5.070970 4.421666 0.000000 3.048560 4.953679 5.579209 2.089331 2.545516 3.372765 1.105655 3.383949 3.102146 3.966612 4.561104 2.141095 4.560579 5.372866 5.822446 6.180917 3.204467 3.484431 2.171448 4.121125 4.123408 1.774394 0.000000 5.466375 2.637870 3.161976 2.752344 2.817443 2.187743 3.013227 3.523683 1.107359 4.288688 4.201032 4.533678 2.132895 5.400176 5.334115 5.866796 5.495154 3.839820 3.174306 3.101297 2.535702 2.957683 2.767682 0.000000 5.325902 2.603179 3.181155 3.427585 2.828873 2.202961 3.532976 4.586971 1.108367 5.568432 5.192738 4.853705 2.131725 6.798363 6.498087 7.219487 5.968364 3.821475 2.626379 2.558597 3.102662 3.874256 2.782644 1.770611 0.000000 4.313266 6.923296 7.149047 2.737612 4.211336 5.049272 2.575684 2.197977 5.197817 1.092421 3.446125 2.826705 6.405800 2.154644 3.905084 3.432404 2.915917 4.647440 4.724377 6.086273 4.997225 2.131969 3.638085 4.376782 5.606310 0.000000 5.071549 6.268097 5.044804 2.731449 2.565775 2.849753 4.191752 2.198159 4.150465 3.446577 1.093069 4.983482 5.025698 3.906629 2.155709 3.434037 6.046192 2.104112 3.618357 3.370762 2.282841 4.689697 4.720869 4.206101 4.907202 4.372123 0.000000 6.290895 8.536891 8.403624 4.641552 5.955301 6.596895 4.944130 3.454451 6.956497 2.163814 3.910371 5.104582 7.921032 1.096437 3.426162 2.178648 5.013907 6.099136 6.715469 7.600663 6.164796 4.520882 6.012489 6.152802 7.608532 2.457848 5.003044 0.000000 6.816771 8.036467 6.737397 4.637579 4.938565 5.133162 5.941038 3.453680 6.230467 3.909597 2.162937 6.533823 6.878093 3.426049 1.096295 2.179018 7.272176 4.483348 5.992651 5.687331 4.299481 6.148080 6.719278 6.046278 7.121933 5.001332 2.458330 4.341175 0.000000 7.352141 9.053650 8.272058 5.384391 6.271873 6.672774 6.267386 3.970764 7.412758 3.451521 3.451678 6.624863 8.159123 2.186277 2.186563 1.094663 6.910563 6.078425 7.248604 7.488343 5.936179 6.125755 7.261757 6.865848 8.264161 4.332960 4.334442 2.521704 2.522092 0.000000 2.916966 8.930560 9.487988 4.586041 5.611363 6.957069 3.571868 4.956201 7.083072 4.554979 6.194791 2.145426 8.549473 5.524632 6.927398 6.658127 1.092653 5.933923 5.379708 7.715037 7.421381 3.766826 4.116767 6.539525 6.896299 3.793244 6.786628 5.617990 7.926893 7.496870 0.000000 3.785667 7.765097 8.532906 3.996306 5.272978 6.340778 2.834792 4.275271 6.189564 3.626391 5.663108 2.118318 7.536917 4.651214 6.356831 5.952276 1.096390 5.846009 5.231027 7.264101 6.695840 2.475514 3.494468 5.424767 6.130009 2.615325 6.382404 4.657910 7.435676 6.804888 1.872902 0.000000 8.737007 0.995872 2.394117 6.221269 5.816971 4.509151 6.474264 6.887119 3.273355 7.649988 7.179857 7.956656 1.971176 8.544669 8.133643 8.781438 8.878680 6.675044 5.998444 4.689592 4.673036 6.337247 5.946129 3.546901 3.523843 7.779964 6.911408 9.251949 8.559820 9.630962 9.914393 8.715261 0.000000 C13H16ClNO2 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 0 237.5975999999999 AuxInfo=1/0/N:17,16,14,15,6,10,11,9,5,7,12,8,13,1,4,2,3/E:(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,11.3,12.3,13.3,17.1/rA:33ClOO1NCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s6;s8;s8;s1s7;s2s3s9;s10;s11;s14s15;s12;s5;s5;s6;s6;s7;s7;s9;s9;s10;s11;s14;s15;s16;s17;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4365556 0.2574504 0.1923490 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= 9591 NPrTT= 47990 LenC2= 8582 LenP2D= 27630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 7.91D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1168.83757011640 -1168.81680259510 0.020767521302 -1169.07965927368 -0.262856678576 -1168.69802526956 0.381634004118 -1169.17011625006 -0.472090980505 -1169.20493173743 -0.034815487361 -1169.20878576557 -0.003854028142 -1169.20888846738 -0.000102701811 -1169.20890036964 -0.000011902259 -1169.20913325141 -0.000232881776 -1169.20913318406 0.000000067355 -1169.20913369905 -0.000000514987 -1169.20913390823 -0.000000209187 -1169.20913394061 -0.000000032372 -1169.20913394442 -0.000000003814 -1169.20913394471 -0.000000000289 -1169.20913394473 -0.000000000023 -1169.20913394475 -0.000000000014 -1169.20913394 18 1.164372460857e+03 -5.292397591925e+03 1.685449681392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139716. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 2.91D+02 9.71D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 9.23D+01 2.65D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 3.36D-01 6.63D-02. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 1.81D-04 1.24D-03. 65 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 3.22D-08 2.31D-05. 5 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 2.30D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 7.41D-16 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.754 9.561 173.333 24.093 -7.374 148.251 244.181 22.798 310.706 72.222 -24.058 305.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2256.200S 2018-04-17T04:53:21.000+02:00 -100.70546 -18.81436 -18.77272 -14.02531 -10.04354 -9.97753 -9.96208 -9.94503 -9.93915 -9.92450 -9.91946 -9.90635 -9.89897 -9.89838 -9.89549 -9.89461 -9.88968 -9.18443 -7.00989 -6.99671 -6.99627 -1.02057 -0.94097 -0.87470 -0.79535 -0.76162 -0.73657 -0.70653 -0.67763 -0.67302 -0.66175 -0.62138 -0.58212 -0.54263 -0.54081 -0.51868 -0.50287 -0.47824 -0.45725 -0.45374 -0.43459 -0.43135 -0.42736 -0.41951 -0.41577 -0.40005 -0.38380 -0.37695 -0.37255 -0.36323 -0.35738 -0.35411 -0.34498 -0.33493 -0.32123 -0.31893 -0.31567 -0.30743 -0.30331 -0.29067 -0.28084 -0.27253 -0.25167 -0.23875 -0.23617 -0.21743 -0.16768 -0.05618 -0.05124 -0.03009 -0.02308 -0.01553 0.03417 0.06818 0.07452 0.08573 0.08765 0.10175 0.10855 0.11202 0.11788 0.12242 0.13189 0.13705 0.14145 0.14679 0.15400 0.15889 0.16575 0.16991 0.18014 0.18922 0.19910 0.20593 0.21174 0.22232 0.22620 0.22836 0.23920 0.25884 0.26409 0.27139 0.27303 0.28125 0.29471 0.29558 0.30398 0.31206 0.32211 0.32415 0.33291 0.34400 0.34721 0.35741 0.36789 0.37203 0.37700 0.38671 0.38830 0.39518 0.39688 0.40900 0.41515 0.42128 0.42966 0.43717 0.44120 0.45283 0.46228 0.47954 0.48322 0.48908 0.49802 0.51426 0.52221 0.54237 0.55129 0.57113 0.59686 0.61155 0.62134 0.63078 0.63777 0.64124 0.66543 0.67335 0.68207 0.70185 0.72663 0.73254 0.74838 0.75379 0.77583 0.80327 0.83208 0.84637 0.85230 0.87899 0.90037 0.91551 0.92187 0.92640 0.94692 0.97284 0.98213 0.99233 1.00416 1.02332 1.03721 1.04488 1.09791 1.11777 1.12458 1.12744 1.14591 1.16669 1.17528 1.19638 1.20807 1.23312 1.25580 1.31742 1.33831 1.38994 1.48247 1.51579 1.56400 1.58227 1.68194 5.88177 5.90865 5.93271 8.79106 22.29086 22.36567 22.37817 22.53116 22.56527 22.57232 22.59039 22.62469 22.64663 22.66357 22.66468 22.69705 22.78714 31.56358 41.44983 41.51942 217.68755 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 Cl O O N 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 H -0.073770 -0.419979 -0.227775 -0.142537 -0.460315 -0.367459 -0.534197 0.453554 -0.454093 -0.354009 -0.355785 0.196567 0.174492 -0.230223 -0.242708 -0.269071 -0.590163 0.238415 0.225662 0.219582 0.245696 0.236029 0.246471 0.266766 0.238389 0.223660 0.233649 0.218342 0.220493 0.226408 0.253225 0.226242 0.378445 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 O N C C C C C C C C C C C C C -0.073770 -0.041535 -0.227775 -0.142537 0.003762 0.097819 -0.051697 0.453554 0.051061 -0.130349 -0.122136 0.196567 0.174492 -0.011882 -0.022215 -0.042662 -0.110697 0.00000 -1.08679260e-01 -7.24884603e-01 8.25044868e-01 1.59753929e+02 9.56122472e+00 1.73333142e+02 2.40925587e+01 -7.37403420e+00 1.48250672e+02 -6.0833 -4.7417 -0.0029 -0.0028 -0.0015 5.4376 19.2609 23.0259 29.7523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2599 22.9521 29.7319 36.6025 61.7118 79.8434 83.7100 97.4153 153.8014 155.2408 184.4220 248.7366 293.8241 333.3213 360.8657 399.5333 414.4595 424.0849 430.4933 460.2307 504.6617 508.1465 531.1721 569.4118 587.2961 613.8724 617.1591 640.4108 677.3593 692.9142 732.6867 755.0436 778.3282 810.7449 837.5467 870.2883 880.3022 895.7865 910.0243 918.1630 955.1916 975.9780 976.9646 992.0514 998.1456 1033.5695 1049.6327 1078.7399 1093.4986 1106.1202 1141.2799 1167.3952 1173.4938 1181.2619 1205.8590 1232.3107 1246.6621 1271.5543 1280.5394 1320.3301 1335.6395 1340.4312 1352.8575 1374.5479 1381.9439 1384.7345 1405.1775 1438.5564 1447.0466 1459.7527 1465.0842 1489.6280 1503.8410 1580.4798 1620.2977 1653.5313 1670.1844 2972.1962 2986.1241 2990.3539 3008.0166 3036.1670 3039.5628 3050.6410 3076.7321 3106.2697 3123.5312 3130.5989 3158.2222 3169.0333 3177.5691 3222.5076 3513.5837 11.9651 6.9038 7.8658 5.3477 3.7924 6.1160 3.0804 2.3948 4.3533 5.7640 3.9825 4.5845 4.7640 2.7441 3.3971 2.9078 3.2392 3.2988 3.9245 3.2067 2.6834 1.7971 2.8242 4.1325 4.4427 5.0353 4.5495 1.3314 1.1843 1.7811 2.4883 1.9788 1.7755 1.2640 2.3002 1.4926 2.3949 2.4038 1.9828 1.4341 1.3684 1.5038 3.3784 2.1024 3.3311 2.2231 2.3240 2.2753 1.7199 2.2864 2.4896 1.4215 1.1573 1.7534 1.1247 1.4778 1.5620 1.3695 1.2320 1.5698 1.2777 1.3559 1.4251 1.6969 6.2462 1.5977 1.1566 1.0993 1.7884 1.2756 1.1216 1.3299 1.7857 6.0281 6.0344 5.9082 8.2438 1.0631 1.0609 1.0633 1.0626 1.0968 1.0985 1.0993 1.1007 1.0642 1.0848 1.0896 1.0938 1.0934 1.0964 1.1136 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