Gaussian 09 GINC-KIMIK2125 CBGUSER 000037725 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.63699999999983 0 1 AuxInfo=1/0/N:17,20,18,19,15,16,11,13,7,12,10,5,14,6,9,8,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s6;s2s3s7;s8;s5;s6;s11;s1s12s13;s10;s10;s3;s15;s16;s18s19;s7;s7;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-698.inp" -scrdir="/scratch/" chk=000037725.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000037725 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 14 14 12 12 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 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 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 3 3 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 18 19 19 20 14 9 4 9 17 8 6 7 11 8 12 9 21 22 10 15 16 13 23 14 24 14 25 18 26 19 27 28 29 30 20 31 20 32 33 1.7212 1.2342 1.3657 1.3939 1.4547 1.3007 1.3976 1.4957 1.3994 1.4862 1.3998 1.5092 1.0959 1.0965 1.4944 1.3887 1.3888 1.3955 1.0868 1.3943 1.0875 1.3938 1.0871 1.3949 1.0858 1.3949 1.0864 1.0932 1.094 1.0941 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 9 3 6 6 7 5 5 8 5 5 5 9 9 21 4 4 6 2 2 3 8 8 15 5 5 13 6 6 14 11 11 14 1 1 12 10 10 18 10 10 19 3 3 3 28 28 29 15 15 20 16 16 20 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 9 17 17 8 7 11 11 8 12 12 9 21 22 21 22 22 6 10 10 3 7 7 15 16 16 13 23 23 14 24 24 14 25 25 12 13 13 18 26 26 19 27 27 28 29 30 29 30 30 20 31 31 20 32 32 19 33 33 124.8551 113.8908 120.0939 123.5304 119.2342 119.2775 121.447 119.0879 120.5099 120.3916 109.0335 111.429 110.8794 110.4138 108.6401 106.392 125.9722 116.3466 117.6788 123.7631 119.3447 116.89 119.5747 119.5518 120.8734 120.2956 120.489 119.2136 119.725 120.595 119.6748 120.1117 119.1095 120.7773 119.9856 119.9372 120.0772 119.5688 122.5202 117.876 119.5585 121.8205 118.6184 111.1428 108.5497 109.2767 108.9397 109.1272 109.7902 119.9936 120.0273 119.9773 120.0027 120.0133 119.9839 120.0029 119.9958 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 9 17 4 4 17 17 4 4 4 9 9 9 3 3 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 21 21 22 22 4 4 6 6 8 8 16 16 8 8 15 15 5 5 23 23 6 6 24 24 11 11 25 25 10 10 26 26 10 10 27 27 15 15 31 31 16 16 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 9 9 9 9 17 17 17 17 17 17 8 8 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 8 2 7 2 7 28 29 30 28 29 30 6 10 8 12 8 12 9 21 22 9 21 22 13 23 13 23 4 10 4 10 14 24 14 24 2 3 2 3 2 3 15 16 15 16 18 26 18 26 19 27 19 27 14 25 14 25 1 13 1 13 1 12 1 12 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 -47.1198 145.249 -173.073 6.3743 -6.156 173.2913 -169.0081 71.2009 -48.515 22.7137 -97.0773 143.2068 -1.5629 179.0184 -4.0097 177.1694 178.2916 -0.5293 -65.5592 56.5659 174.8722 112.0879 -125.787 -7.4807 0.0646 179.5599 -177.5815 1.9138 47.1884 -133.3999 -133.9892 45.4224 0.5502 -178.6134 -178.2553 2.5811 -114.5977 65.9295 122.6664 -56.8065 6.3499 -173.1229 -150.5266 29.4879 30.0047 -149.9808 -179.9882 2.2105 -0.0029 -177.8042 179.9948 0.5926 0.0095 -179.3927 0.3788 179.9459 -179.1228 0.4442 179.8823 -0.1025 -0.9464 179.0688 179.6558 -0.3594 0.0961 -179.9191 0.0018 -179.5213 177.9046 -1.6186 -0.0151 -179.8911 179.4063 -0.4697 -0.0075 -179.9106 179.5159 -0.3872 0.0141 179.9172 179.8901 -0.2067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 198 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= 11325 NPrTT= 57749 LenC2= 10109 LenP2D= 33003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.97D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00944 0.01085 0.01270 0.01621 0.01662 0.01809 0.01851 0.02066 0.02121 0.02125 0.02152 0.02155 0.02157 0.02158 0.02159 0.02161 0.02170 0.02175 0.02183 0.02200 0.02241 0.02369 0.02392 0.02972 0.03478 0.06408 0.07410 0.07664 0.07787 0.09489 0.10476 0.14996 0.15678 0.15894 0.15999 0.16000 0.16000 0.16001 0.16007 0.16032 0.16078 0.16373 0.18928 0.19542 0.20447 0.21998 0.22008 0.22567 0.23652 0.24062 0.24562 0.24736 0.24918 0.24998 0.25307 0.25730 0.27670 0.30221 0.30958 0.32121 0.33740 0.34116 0.34174 0.34320 0.34439 0.34489 0.35038 0.35165 0.35166 0.35208 0.35259 0.35267 0.35274 0.35442 0.36449 0.37870 0.40905 0.42063 0.42357 0.42926 0.43856 0.45842 0.46135 0.46310 0.46508 0.46562 0.46799 0.47485 0.49816 0.53648 0.64053 0.85378 RFO step: Lambda=-2.09112681D-07. 1 2 3 0.00163098 0.00000193 0.00000000 0.00000160 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 D79 D80 D81 D82 3.44760 2.38799 2.65861 2.66944 2.79504 2.52287 2.69303 2.85859 2.67390 2.81454 2.69124 2.89528 2.09322 2.07851 2.82874 2.68774 2.68836 2.66527 2.06979 2.64978 2.06595 2.66544 2.06659 2.66826 2.06957 2.66178 2.06714 2.07834 2.08503 2.08392 2.67058 2.07024 2.67673 2.07052 2.07048 2.21603 1.95224 2.07639 2.14841 2.07101 2.08772 2.12428 2.10773 2.08612 2.08808 1.90753 1.93242 1.95217 1.90436 1.86790 1.89788 2.20057 1.99265 2.08866 2.12316 2.15292 2.00686 2.10943 2.10177 2.07168 2.11353 2.08527 2.08438 2.08193 2.09826 2.10280 2.06667 2.11228 2.10423 2.07768 2.07519 2.13031 2.10493 2.09195 2.08617 2.10468 2.06808 2.11042 1.88443 1.91059 1.91749 1.92822 1.91835 1.90471 2.09857 2.08882 2.09579 2.10014 2.08984 2.09320 2.08631 2.09836 2.09851 -0.81771 2.62485 -2.98262 0.13613 -0.16094 2.95781 2.98135 0.88144 -1.20987 0.11389 -1.98601 2.20586 -0.01649 -3.10258 0.04873 3.13619 -3.07232 0.01515 -1.23504 0.86317 2.98290 1.88556 -2.29942 -0.17970 -0.00892 3.13405 -3.12932 0.01365 0.71931 -2.48055 -2.36809 0.71523 -0.01392 -3.13446 3.07416 -0.04638 -2.02445 1.14042 2.14341 -0.97490 0.09271 -3.02560 -2.67855 0.43592 0.51465 -2.65406 3.12151 -0.00259 0.00658 -3.11752 -3.12567 0.01185 -0.01063 3.12690 0.00137 -3.13693 3.14158 0.00328 -3.13070 0.00649 -0.01021 3.12698 3.13704 -0.00015 -0.00783 3.13817 0.00139 -3.13541 3.12555 -0.01125 0.00673 -3.13179 -3.13070 0.01397 -0.00543 3.13690 3.13135 -0.00951 0.00140 -3.14093 3.13991 -0.00242 0.00001 0.00006 -0.00011 -0.00013 0.00008 -0.00002 -0.00003 -0.00001 -0.00006 -0.00007 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00005 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 -0.00006 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00006 0.00005 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00006 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00021 0.00005 -0.00008 0.00004 0.00004 0.00009 -0.00005 -0.00004 0.00007 -0.00008 0.00002 0.00002 0.00002 0.00006 0.00009 0.00013 0.00001 0.00002 0.00008 0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00002 0.00003 0.00002 0.00002 0.00018 0.00000 0.00001 0.00009 -0.00003 -0.00007 0.00010 0.00011 0.00000 -0.00011 0.00013 0.00001 -0.00001 -0.00010 -0.00024 0.00020 0.00020 -0.00004 -0.00018 -0.00007 -0.00011 0.00018 0.00009 0.00003 -0.00013 0.00006 0.00000 -0.00006 0.00009 -0.00002 -0.00007 0.00004 0.00000 -0.00004 0.00004 0.00009 -0.00013 0.00005 -0.00014 0.00009 0.00006 -0.00019 0.00013 0.00003 -0.00016 0.00011 0.00014 -0.00010 -0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00001 0.00004 0.00130 0.00057 -0.00121 -0.00126 -0.00044 -0.00049 -0.00175 -0.00185 -0.00179 -0.00245 -0.00254 -0.00248 -0.00029 0.00013 -0.00021 -0.00014 -0.00034 -0.00026 0.00042 0.00038 0.00064 0.00055 0.00051 0.00076 0.00020 0.00022 0.00007 0.00009 -0.00007 -0.00050 -0.00015 -0.00058 0.00011 0.00005 0.00020 0.00014 0.00043 0.00048 0.00040 0.00046 0.00035 0.00041 0.00006 0.00012 0.00044 0.00050 -0.00009 -0.00008 -0.00015 -0.00014 0.00004 -0.00007 0.00010 -0.00002 0.00001 0.00012 -0.00001 0.00010 0.00017 0.00010 0.00023 0.00016 -0.00023 -0.00016 -0.00034 -0.00027 0.00009 0.00011 0.00008 0.00010 0.00000 0.00000 0.00012 0.00012 0.00001 -0.00007 0.00000 -0.00008 -0.00006 0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00028 -0.00028 0.00017 -0.00005 -0.00005 -0.00001 -0.00010 -0.00010 0.00007 -0.00003 -0.00004 -0.00007 -0.00010 -0.00011 -0.00008 0.00004 -0.00003 -0.00004 -0.00006 -0.00009 -0.00006 -0.00007 0.00000 -0.00008 0.00003 -0.00006 -0.00009 -0.00004 -0.00002 -0.00004 -0.00003 -0.00003 -0.00005 0.00024 -0.00019 0.00032 0.00017 -0.00011 0.00009 0.00002 0.00007 -0.00007 0.00000 0.00007 -0.00015 0.00000 0.00011 0.00004 -0.00007 0.00035 -0.00038 0.00003 0.00010 -0.00025 0.00014 -0.00010 -0.00004 0.00013 -0.00001 0.00001 0.00000 -0.00004 0.00007 -0.00003 -0.00007 -0.00002 0.00009 -0.00008 -0.00002 0.00010 -0.00007 0.00010 -0.00002 -0.00007 0.00006 0.00001 -0.00003 -0.00026 0.00010 0.00028 -0.00009 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00005 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0.00042 -0.00018 0.00033 0.00026 -0.00014 0.00002 0.00012 0.00018 -0.00007 -0.00011 0.00020 -0.00015 -0.00001 0.00001 -0.00019 0.00014 0.00054 -0.00042 -0.00015 0.00003 -0.00036 0.00032 0.00000 -0.00001 0.00000 0.00005 0.00001 -0.00006 0.00006 0.00005 -0.00011 -0.00002 -0.00003 0.00005 -0.00004 0.00007 -0.00003 -0.00002 -0.00004 0.00006 0.00000 -0.00013 0.00013 0.00000 -0.00042 0.00022 0.00041 -0.00019 -0.00002 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00300 0.00079 -0.00239 -0.00296 -0.00011 -0.00068 -0.00269 -0.00295 -0.00280 -0.00473 -0.00499 -0.00484 -0.00068 -0.00007 -0.00009 0.00004 -0.00014 -0.00001 0.00063 0.00067 0.00074 0.00068 0.00073 0.00079 -0.00002 -0.00002 -0.00008 -0.00007 -0.00038 -0.00103 -0.00051 -0.00116 0.00003 -0.00009 0.00016 0.00005 0.00067 0.00124 0.00072 0.00129 0.00066 0.00123 0.00057 0.00021 0.00112 0.00076 -0.00024 -0.00043 0.00012 -0.00007 0.00021 0.00027 -0.00014 -0.00008 0.00004 0.00014 0.00004 0.00014 0.00000 -0.00001 0.00012 0.00011 -0.00004 -0.00002 -0.00013 -0.00012 -0.00001 -0.00001 0.00017 0.00017 0.00006 0.00016 0.00000 0.00010 -0.00006 0.00000 -0.00007 0.00000 0.00004 -0.00003 -0.00005 -0.00012 3.44747 2.38820 2.65837 2.66908 2.79525 2.52286 2.69307 2.85853 2.67376 2.81450 2.69123 2.89527 2.09319 2.07847 2.82871 2.68772 2.68841 2.66532 2.06978 2.64981 2.06592 2.66538 2.06656 2.66819 2.06959 2.66166 2.06717 2.07828 2.08493 2.08391 2.67057 2.07022 2.67673 2.07050 2.07045 2.21645 1.95205 2.07673 2.14867 2.07087 2.08774 2.12439 2.10791 2.08605 2.08797 1.90773 1.93228 1.95216 1.90437 1.86770 1.89802 2.20111 1.99223 2.08851 2.12319 2.15257 2.00718 2.10942 2.10176 2.07168 2.11358 2.08528 2.08432 2.08198 2.09831 2.10270 2.06664 2.11226 2.10428 2.07763 2.07526 2.13028 2.10491 2.09191 2.08623 2.10468 2.06795 2.11055 1.88443 1.91018 1.91771 1.92863 1.91816 1.90468 2.09859 2.08876 2.09582 2.10014 2.08984 2.09320 2.08632 2.09837 2.09850 -0.81471 2.62564 -2.98501 0.13318 -0.16105 2.95714 2.97866 0.87849 -1.21266 0.10916 -1.99101 2.20102 -0.01717 -3.10265 0.04864 3.13624 -3.07246 0.01514 -1.23441 0.86384 2.98363 1.88624 -2.29870 -0.17890 -0.00895 3.13403 -3.12940 0.01358 0.71893 -2.48158 -2.36860 0.71407 -0.01389 -3.13455 3.07433 -0.04633 -2.02378 1.14167 2.14413 -0.97361 0.09337 -3.02437 -2.67798 0.43613 0.51577 -2.65331 3.12127 -0.00302 0.00669 -3.11759 -3.12546 0.01212 -0.01077 3.12682 0.00141 -3.13679 -3.14157 0.00342 -3.13070 0.00648 -0.01009 3.12708 3.13701 -0.00017 -0.00796 3.13804 0.00138 -3.13542 3.12572 -0.01108 0.00679 -3.13163 -3.13070 0.01407 -0.00550 3.13690 3.13128 -0.00951 0.00144 -3.14096 3.13985 -0.00254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000024 0.008317 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.851505e-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 3 3 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 18 19 19 20 14 9 4 9 17 8 6 7 11 8 12 9 21 22 10 15 16 13 23 14 24 14 25 18 26 19 27 28 29 30 20 31 20 32 33 1.8244 1.2637 1.4069 1.4126 1.4791 1.335 1.4251 1.5127 1.415 1.4894 1.4241 1.5321 1.1077 1.0999 1.4969 1.4223 1.4226 1.4104 1.0953 1.4022 1.0933 1.4105 1.0936 1.412 1.0952 1.4086 1.0939 1.0998 1.1033 1.1028 1.4132 1.0955 1.4165 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 9 3 6 6 7 5 5 8 5 5 5 9 9 21 4 4 6 2 2 3 8 8 15 5 5 13 6 6 14 11 11 14 1 1 12 10 10 18 10 10 19 3 3 3 28 28 29 15 15 20 16 16 20 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 9 17 17 8 7 11 11 8 12 12 9 21 22 21 22 22 6 10 10 3 7 7 15 16 16 13 23 23 14 24 24 14 25 25 12 13 13 18 26 26 19 27 27 28 29 30 29 30 30 20 31 31 20 32 32 19 33 33 126.9694 111.8551 118.9686 123.0946 118.6599 119.6173 121.712 120.7637 119.526 119.638 109.2934 110.7196 111.8509 109.1117 107.0226 108.7408 126.0832 114.1704 119.6715 121.6482 123.3535 114.9845 120.8613 120.4225 118.6985 121.0965 119.4773 119.4261 119.2857 120.2214 120.4818 118.4112 121.025 120.5635 119.042 118.8996 122.0579 120.6037 119.86 119.5288 120.5894 118.4921 120.9181 107.9699 109.4689 109.8643 110.479 109.9132 109.1316 120.2392 119.6804 120.0798 120.3294 119.7388 119.9315 119.537 120.2272 120.2358 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 9 17 4 4 17 17 4 4 4 9 9 9 3 3 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 12 12 5 5 8 8 5 5 21 21 22 22 4 4 6 6 8 8 16 16 8 8 15 15 5 5 23 23 6 6 24 24 11 11 25 25 10 10 26 26 10 10 27 27 15 15 31 31 16 16 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 9 9 9 9 17 17 17 17 17 17 8 8 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 9 9 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 8 2 7 2 7 28 29 30 28 29 30 6 10 8 12 8 12 9 21 22 9 21 22 13 23 13 23 4 10 4 10 14 24 14 24 2 3 2 3 2 3 15 16 15 16 18 26 18 26 19 27 19 27 14 25 14 25 1 13 1 13 1 12 1 12 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 -46.8513 150.3929 -170.8914 7.7999 -9.2211 169.4702 170.8188 50.5029 -69.3203 6.5257 -113.7902 126.3866 -0.9446 -177.765 2.792 179.6907 -176.0307 0.8679 -70.7624 49.4559 170.9073 108.0346 -131.7472 -10.2958 -0.5112 179.5679 -179.2969 0.7822 41.2135 -142.1253 -135.6817 40.9795 -0.7975 -179.5914 176.1365 -2.6575 -115.9924 65.3414 122.8085 -55.8576 5.3119 -173.3543 -153.4698 24.9761 29.4875 -152.0666 178.8491 -0.1485 0.3769 -178.6207 -179.088 0.679 -0.6088 179.1582 0.0785 -179.7329 -180.0006 0.188 -179.3757 0.3718 -0.585 179.1625 179.7392 -0.0087 -0.4485 179.8036 0.0798 -179.6455 179.0807 -0.6446 0.3855 -179.4384 -179.3758 0.8003 -0.3113 179.7309 179.4129 -0.5449 0.08 -179.9622 179.9035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.63699999999983 AuxInfo=1/0/N:17,20,18,19,15,16,11,13,7,12,10,5,14,6,9,8,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s6;s2s3s7;s8;s5;s6;s11;s1s12s13;s10;s10;s3;s15;s16;s18s19;s7;s7;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.381372 0.000000 6.638148 2.319192 0.000000 6.290184 3.573992 1.365690 0.000000 4.521852 3.345516 3.002363 3.071672 0.000000 4.002322 4.124222 2.928934 2.484272 1.397557 0.000000 6.016492 2.372029 2.474582 2.869121 1.495725 2.496426 0.000000 5.204154 4.227742 2.349312 1.300675 2.486282 1.486228 2.852035 0.000000 6.620301 1.234221 1.393937 2.446241 2.446852 3.035478 1.509168 3.015811 0.000000 5.520513 5.665188 3.677898 2.377010 3.693561 2.550575 4.122592 1.494385 4.440393 0.000000 4.000254 4.056908 4.236911 4.432990 1.399406 2.413376 2.525775 3.769756 3.482674 4.853136 0.000000 2.702785 5.292284 4.124690 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6.506204 4.370810 6.481312 5.495606 1.411984 2.824470 7.134417 0.000000 7.383085 7.848984 5.588795 4.203504 6.257310 5.006389 6.565287 3.828995 6.672462 2.459122 7.428612 5.222864 7.584681 6.580704 2.822637 1.408552 6.109973 2.444837 0.000000 7.152010 8.575862 6.436197 5.033387 6.493835 5.251743 6.946593 4.344548 7.340338 2.847782 7.534102 5.273383 7.560109 6.515108 2.449636 2.450590 7.177673 1.413213 1.416465 0.000000 6.619563 3.180026 2.727238 2.760175 2.168146 2.766035 1.107684 2.744388 2.164632 3.813255 3.346181 4.133421 4.541097 4.825770 4.312023 4.834594 4.077347 5.592073 6.002502 6.330524 0.000000 6.653330 2.550753 3.380378 3.990804 2.176366 3.451956 1.099903 4.000270 2.131626 5.289990 2.679510 4.632932 4.085019 4.856451 5.743999 6.379939 4.605766 7.098163 7.619425 7.938422 1.794332 0.000000 4.963200 4.069229 4.721069 5.185758 2.174171 3.445674 2.769263 4.704196 3.706650 5.926140 1.095284 3.921577 2.169514 3.417402 6.097214 7.205083 5.982829 7.458563 8.384503 8.501953 3.635297 2.437882 0.000000 2.916458 6.253944 4.680897 3.909018 3.455095 2.188775 4.714144 2.733917 5.159579 2.791523 3.919451 1.093254 3.447937 2.171774 2.817861 3.786706 5.752722 3.810767 4.568381 4.584240 4.871556 5.596936 5.014726 0.000000 2.922743 6.097456 6.152864 6.288278 3.454488 3.941447 4.740705 5.429071 5.566328 6.326139 2.185206 3.447559 1.093594 2.180400 6.213314 7.620589 7.380305 7.407582 8.616944 8.529901 5.474065 4.785571 2.512225 4.344840 0.000000 4.754675 6.609521 5.063610 3.996427 3.669990 2.720397 4.440629 2.755874 5.372139 2.184804 4.439798 2.760771 4.478654 3.721999 1.095170 3.443130 6.344340 2.171954 3.917677 3.437918 4.013076 5.251325 5.356688 2.705672 5.403996 0.000000 7.194006 6.060261 3.730429 2.497021 5.224968 4.123139 5.317886 2.722466 5.003414 2.169129 6.507635 4.693562 6.887818 6.081655 3.432586 1.093881 4.000477 3.918221 2.182646 3.447304 4.940728 6.403070 7.384164 4.303014 7.963602 4.339649 0.000000 8.402193 2.293262 2.097849 3.313909 4.771276 4.962173 4.029057 4.463062 2.513067 5.672079 5.738819 6.069379 6.712508 6.831219 6.943898 5.842164 1.099810 8.114946 7.193087 8.229552 4.411544 4.554209 5.976996 6.528841 7.568096 7.157505 5.097416 0.000000 8.647187 3.538948 2.119638 2.584316 5.109458 4.914366 4.385779 3.913946 3.170582 4.750734 6.348556 6.052126 7.260908 7.106420 6.101139 4.586015 1.103348 7.078700 5.823186 6.967489 4.344853 5.154583 6.784770 6.286956 8.249082 6.545880 3.735328 1.809989 0.000000 7.638242 3.583334 2.124192 2.734360 4.809510 4.488918 4.542933 3.789424 3.250388 4.766238 5.848838 5.339401 6.521242 6.274820 6.134253 4.702295 1.102762 7.186384 6.008316 7.139162 4.847292 5.358263 6.381215 5.528847 7.446682 6.529055 3.857537 1.803285 1.797498 0.000000 6.300041 8.875282 7.058840 5.765324 6.146653 5.074368 6.805628 4.711409 7.613696 3.450991 6.907528 4.873654 6.775551 5.810639 2.173883 3.919959 8.128637 1.095524 3.439858 2.179286 6.208675 7.638006 7.829250 4.347659 7.609051 2.494235 5.013660 9.077173 8.101377 8.208099 0.000000 8.302499 8.491513 6.187768 4.861523 7.199198 5.957890 7.425047 4.704150 7.374972 3.449039 8.402208 6.186331 8.573274 7.552395 3.918299 2.171548 6.481061 3.438494 1.095671 2.180742 6.862233 8.489250 9.350237 5.491417 9.609679 5.013348 2.514174 7.574371 6.074297 6.305899 4.346973 0.000000 7.934696 9.657318 7.507128 6.101432 7.560008 6.320272 8.015160 5.440197 8.424565 3.943431 8.565411 6.260927 8.533068 7.449600 3.443001 3.443169 8.195875 2.180972 2.183995 1.095653 7.364635 8.990824 9.534521 5.514375 9.469216 4.342270 4.354561 9.258787 7.928686 8.133128 2.513898 2.514895 0.000000 0.3047648 0.2888233 0.1659701 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= 227 227 227 227 227 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 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= 11325 NPrTT= 57749 LenC2= 10052 LenP2D= 32660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.62D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1260.75893077601 -1260.40758415500 0.351346621011 -1260.82993830094 -0.422354145937 -1261.05587289090 -0.225934589961 -1261.10123108333 -0.045358192434 -1261.11356213603 -0.012331052699 -1261.11552834469 -0.001966208657 -1261.11574749912 -0.000219154435 -1261.11581382761 -0.000066328491 -1261.11581777870 -0.000003951091 -1261.11596976533 -0.000151986627 -1261.11596977576 -0.000000010425 -1261.11597016857 -0.000000392817 -1261.11597036950 -0.000000200927 -1261.11597044769 -0.000000078191 -1261.11597045113 -0.000000003438 -1261.11597045157 -0.000000000440 -1261.11597045163 -0.000000000059 -1261.11597045164 -0.000000000009 -1261.11597045 19 1.257149476998e+03 -6.116881708656e+03 2.019003217433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.80801198e-01 -2.40429471e-01 2.22097720e-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 7 7 6 6 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 -0.011083882 -0.038465312 -0.022190560 0.039831266 0.023540040 -0.011689799 0.021079481 -0.008055971 -0.002304227 -0.021776245 0.025148564 -0.004063690 0.010758662 0.001229549 0.007887783 -0.011354795 0.011964402 0.000773210 -0.006039019 -0.005676518 0.011321099 -0.008302214 -0.026217725 0.004988199 -0.014471582 -0.013490956 0.008675715 0.034880648 0.005990820 -0.008765666 0.004642138 -0.001072794 0.001057114 -0.007533547 -0.004772319 -0.006966199 0.012492857 -0.008531597 0.005185528 0.004430221 0.027784614 0.012273904 -0.005972192 -0.014254684 0.013355747 -0.014160158 0.013797957 -0.010776744 -0.001513402 0.008502664 -0.003550435 -0.004376177 -0.007493560 0.006363462 -0.004614603 0.007716320 -0.005581104 -0.014211242 -0.003068640 0.002494464 -0.008293115 0.002834304 0.002889764 0.003884675 0.002160483 -0.001629337 0.004369624 0.000996475 0.003283277 -0.004642148 0.000357402 -0.001348483 0.001642044 -0.005518501 -0.000489549 0.006930436 -0.002156769 0.000129485 0.006747668 0.002642609 -0.000945813 0.005153395 -0.002653074 0.002987327 -0.002620552 0.008666041 -0.001016401 -0.002950432 0.000028704 -0.003640902 -0.002093040 -0.004702222 0.003805385 -0.004133268 0.003818462 -0.003211811 -0.006701504 -0.001048766 0.000699258 0.039831266 0.011291037 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1261.13423150136 -1261.13434373294 -0.000112231585 -1261.13433711141 0.000006621532 -1261.13434482848 -0.000007717072 -1261.13457421865 -0.000229390173 -1261.13457435669 -0.000000138033 -1261.13457451267 -0.000000155980 -1261.13457473155 -0.000000218885 -1261.13457483424 -0.000000102688 -1261.13457483482 -0.000000000580 -1261.13457483507 -0.000000000245 -1261.13457483511 -0.000000000041 -1261.13457483511 0.000000000001 -1261.13457484 13 1.255868628325e+03 -6.059610400608e+03 1.991135141372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -100.710932 -18.748644 -14.075761 -14.047351 -10.013609 -9.979750 -9.970664 -9.944570 -9.944051 -9.935725 -9.935291 -9.931475 -9.931300 -9.927320 -9.926558 -9.918720 -9.918643 -9.917542 -9.916602 -9.914010 -9.189929 -7.015736 -7.001946 -7.001591 -0.970552 -0.925777 -0.828436 -0.808246 -0.783055 -0.775861 -0.727218 -0.715791 -0.692241 -0.684905 -0.665178 -0.626130 -0.620292 -0.579829 -0.565050 -0.546915 -0.543773 -0.498637 -0.482458 -0.462876 -0.458320 -0.453304 -0.434325 -0.426069 -0.419451 -0.409240 -0.404869 -0.395859 -0.390866 -0.383477 -0.371469 -0.371027 -0.359094 -0.354579 -0.352624 -0.347827 -0.334872 -0.326711 -0.319459 -0.312464 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97466 1.01024 1.08880 0.92792 1.80168 1.78745 1.79836 0.22745 0.22853 0.22803 0.90911 0.72822 0.86333 0.94253 0.67250 0.89489 1.13253 0.85917 0.97518 0.85624 1.05973 1.10980 1.20367 0.25787 0.37307 0.42239 1.15931 0.83096 0.83453 0.71329 0.90274 1.06694 1.06251 0.07508 0.26494 0.26800 1.15992 0.83005 0.89516 0.81497 0.89637 1.06359 0.89693 0.05727 0.16704 0.26139 1.17439 0.81384 0.75322 0.42289 0.88154 0.88993 0.81206 -0.12457 -0.05044 0.08876 1.17433 0.81379 0.74928 0.45733 0.89229 0.89094 0.82875 -0.06959 -0.06966 0.08850 1.17418 0.81410 0.71991 0.74248 0.95829 0.86615 0.88938 0.29347 0.11293 0.14880 1.17439 0.81376 0.76314 0.44951 0.92106 0.86064 0.78437 -0.01764 0.07272 0.23309 1.17458 0.81402 0.79199 0.24596 0.83300 0.80883 0.82641 0.02991 0.11725 0.11758 1.17436 0.81385 0.75138 0.46503 0.88951 0.88015 0.83113 -0.11849 -0.05262 0.04275 1.17438 0.81402 0.75318 0.55873 0.90897 0.89541 0.81058 0.19704 0.06855 0.22766 1.17436 0.81390 0.75127 0.55531 0.91943 0.88398 0.81770 0.18757 0.01180 0.21258 1.17439 0.81407 0.75465 0.53300 0.88407 0.92988 0.79871 0.05251 0.13947 0.14222 1.17449 0.81396 0.74689 0.67295 0.91821 0.79604 0.82261 0.02188 -0.00704 0.16879 1.17439 0.81397 0.75216 0.56624 0.93114 0.86450 0.81524 0.07474 0.18405 0.20199 1.17439 0.81399 0.75364 0.56476 0.92302 0.87028 0.81475 0.04424 0.19857 0.22431 1.17425 0.81433 0.73747 0.69304 0.98942 0.82389 0.87686 0.21086 0.12559 0.15346 1.17441 0.81414 0.75507 0.52545 0.91647 0.87014 0.81995 -0.00185 0.16197 0.19776 1.17441 0.81412 0.75474 0.53164 0.92564 0.86530 0.81452 0.04338 0.12941 0.17493 1.17443 0.81414 0.75685 0.53867 0.94132 0.85208 0.80367 0.14278 0.07533 0.13989 0.50523 0.23200 0.50928 0.22727 0.51390 0.23556 0.50977 0.19544 0.51085 0.22822 0.51545 0.22745 0.51232 0.22093 0.50352 0.22925 0.50853 0.24710 0.51130 0.25112 0.51558 0.25322 0.51563 0.25437 0.51543 0.25177 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 N N C C 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 -0.051552 -0.249643 -0.178295 -0.042691 0.338389 0.244045 -0.719694 -0.055032 0.240486 0.322949 -0.408516 -0.327893 -0.222972 -0.128774 -0.378414 -0.381953 -0.599167 -0.233514 -0.228102 -0.239168 0.262764 0.263444 0.250537 0.294789 0.260930 0.257109 0.266747 0.267231 0.244376 0.237576 0.231202 0.230002 0.232804 0.00000 -9.49274532e-01 -1.32885356e-01 3.60960571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4128 -0.3378 0.9175 2.6034 -121.7151 -126.0980 -119.8142 -9.5547 3.1348 -9.1731 0.8274 -3.5556 2.7282 -9.5547 3.1348 -9.1731 -123.1319 124.6933 26.7323 -11.7571 -26.6201 20.9627 5.3281 42.1615 3.4760 1.6365 -4071.4527 -3774.0749 -629.5815 -217.0119 27.3930 1.8702 -178.3833 13.5315 -94.6904 -1345.7139 -802.5263 -717.4946 -117.8815 -0.1129 49.5122 0 -1261.1345748 3.869E-9 4.842E-5 0.6151167,-2.6434989,2.0283822,-7.1037095,2.3306207,-6.8199974 C01 [X(C16H13Cl1N2O1)] -0.9492745 -0.1328854 0.3609606 @ -0.000010294 -0.000003398 -0.000006321 0.000068533 -0.000009185 0.000010562 0.000020083 -0.000053100 0.000255599 0.000049058 0.000006975 -0.000112997 0.000038643 -0.000078227 0.000007131 -0.000029227 0.000069532 0.000012852 0.000042406 0.000019936 0.000008461 0.000093773 -0.000043865 0.000063746 -0.000218035 -0.000016820 -0.000120704 -0.000029021 0.000001466 -0.000029221 -0.000033725 0.000062940 0.000008978 -0.000034354 -0.000027120 -0.000021648 -0.000027513 -0.000061616 -0.000039543 0.000043675 0.000051695 0.000039122 -0.000000725 0.000024769 0.000000243 -0.000048377 -0.000005414 0.000013942 -0.000014192 0.000102100 -0.000081596 0.000018251 0.000013592 -0.000008538 0.000041234 0.000003417 0.000010623 0.000005894 -0.000007859 0.000001343 0.000005424 -0.000020299 -0.000012814 -0.000015083 0.000003953 -0.000015736 -0.000004095 -0.000002738 -0.000012059 0.000013794 -0.000006444 0.000010036 -0.000008900 0.000019878 -0.000001672 0.000002677 -0.000008275 -0.000007504 0.000009337 0.000003248 -0.000002884 -0.000022327 -0.000021916 -0.000005124 0.000002306 -0.000032719 0.000006586 0.000008862 0.000007835 0.000024315 0.000009600 0.000008894 -0.000004110 0.000004808 -0.000008343 0.000007146 0.000017506 0.000007108 0.000001783 271.63699999999983 AuxInfo=1/0/N:17,20,18,19,15,16,11,13,7,12,10,5,14,6,9,8,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s6;s2s3s7;s8;s5;s6;s11;s1s12s13;s10;s10;s3;s15;s16;s18s19;s7;s7;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000037725 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63699999999983 0 1 AuxInfo=1/0/N:17,20,18,19,15,16,11,13,7,12,10,5,14,6,9,8,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s6;s2s3s7;s8;s5;s6;s11;s1s12s13;s10;s10;s3;s15;s16;s18s19;s7;s7;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1924.inp" -scrdir="/scratch/" chk=000037725-Freq.chk nprocshared=8 mem=31GB #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 000037725 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 14 14 12 12 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 0 0 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 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| 0.000234 0.000051 0.009741 0.003102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.639222e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.4720447897 234 544 234 74 74 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 0 271.63699999999983 AuxInfo=1/0/N:17,20,18,19,15,16,11,13,7,12,10,5,14,6,9,8,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s6;s2s3s7;s8;s5;s6;s11;s1s12s13;s10;s10;s3;s15;s16;s18s19;s7;s7;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.622960 0.000000 6.774807 2.337858 0.000000 6.414916 3.653089 1.406874 0.000000 4.636846 3.450852 3.010294 3.115046 0.000000 4.117795 4.271302 2.980590 2.518491 1.425090 0.000000 6.149223 2.464382 2.484169 2.922786 1.512700 2.527244 0.000000 5.301534 4.353603 2.410968 1.335046 2.533868 1.489388 2.913497 0.000000 6.792736 1.263672 1.412606 2.522915 2.483375 3.125095 1.532114 3.116176 0.000000 5.623904 5.791792 3.721359 2.378993 3.803054 2.581920 4.238166 1.496907 4.550017 0.000000 4.102857 4.145533 4.231231 4.477540 1.414968 2.454811 2.557464 3.823896 3.500045 4.983843 0.000000 2.788961 5.468237 4.205577 3.672517 2.461592 1.424140 3.837131 2.518789 4.416527 3.066796 2.826293 0.000000 2.793764 5.362346 5.165023 5.215835 2.460247 2.847889 3.854588 4.335709 4.684127 5.259998 1.410401 2.460729 0.000000 1.824393 5.900658 5.126348 4.862362 2.812462 2.438852 4.324883 3.799169 5.028996 4.441160 2.423175 1.402201 1.410492 0.000000 5.320990 6.749505 4.905997 3.650391 4.185070 3.032928 4.811143 2.539267 5.487144 1.422293 5.145396 3.154883 5.230293 4.347996 0.000000 6.699326 6.465118 4.192266 2.814033 5.043882 3.835908 5.300817 2.534016 5.299977 1.422616 6.276340 4.264011 6.553753 5.663894 2.447448 0.000000 7.885805 2.806950 1.479074 2.390858 4.435044 4.336644 3.852708 3.608636 2.491381 4.696838 5.559148 5.421138 6.436556 6.351300 6.023805 4.768498 0.000000 6.166681 8.087132 6.144401 4.805593 5.592405 4.426122 6.179443 3.835743 6.824465 2.461994 6.506204 4.370810 6.481312 5.495607 1.411985 2.824470 7.134417 0.000000 7.383085 7.848984 5.588795 4.203504 6.257310 5.006390 6.565287 3.828995 6.672461 2.459122 7.428612 5.222864 7.584681 6.580705 2.822637 1.408551 6.109973 2.444837 0.000000 7.152010 8.575863 6.436197 5.033387 6.493836 5.251743 6.946594 4.344548 7.340338 2.847783 7.534103 5.273384 7.560109 6.515109 2.449637 2.450590 7.177673 1.413213 1.416466 0.000000 6.619563 3.180026 2.727238 2.760175 2.168147 2.766035 1.107684 2.744388 2.164632 3.813255 3.346181 4.133421 4.541097 4.825770 4.312023 4.834594 4.077347 5.592074 6.002502 6.330524 0.000000 6.653329 2.550754 3.380378 3.990804 2.176366 3.451956 1.099903 4.000270 2.131626 5.289990 2.679509 4.632931 4.085019 4.856451 5.743999 6.379939 4.605766 7.098163 7.619425 7.938423 1.794332 0.000000 4.963200 4.069229 4.721069 5.185758 2.174172 3.445674 2.769264 4.704196 3.706650 5.926141 1.095284 3.921577 2.169514 3.417402 6.097214 7.205084 5.982830 7.458563 8.384504 8.501954 3.635297 2.437882 0.000000 2.916458 6.253945 4.680896 3.909017 3.455095 2.188776 4.714144 2.733916 5.159579 2.791522 3.919452 1.093254 3.447937 2.171775 2.817861 3.786706 5.752723 3.810767 4.568381 4.584241 4.871556 5.596936 5.014726 0.000000 2.922743 6.097457 6.152864 6.288278 3.454488 3.941447 4.740705 5.429071 5.566328 6.326139 2.185206 3.447559 1.093594 2.180399 6.213314 7.620590 7.380305 7.407582 8.616944 8.529902 5.474065 4.785571 2.512225 4.344840 0.000000 4.754675 6.609521 5.063609 3.996426 3.669990 2.720397 4.440629 2.755873 5.372139 2.184804 4.439799 2.760771 4.478654 3.722000 1.095170 3.443130 6.344340 2.171953 3.917677 3.437918 4.013076 5.251325 5.356689 2.705672 5.403996 0.000000 7.194005 6.060261 3.730428 2.497021 5.224968 4.123139 5.317885 2.722465 5.003414 2.169128 6.507635 4.693562 6.887817 6.081655 3.432586 1.093882 4.000477 3.918222 2.182646 3.447305 4.940727 6.403069 7.384164 4.303014 7.963602 4.339649 0.000000 8.402192 2.293262 2.097850 3.313909 4.771276 4.962173 4.029057 4.463062 2.513067 5.672079 5.738819 6.069379 6.712508 6.831219 6.943898 5.842164 1.099810 8.114946 7.193086 8.229553 4.411544 4.554209 5.976996 6.528841 7.568096 7.157505 5.097416 0.000000 8.647187 3.538949 2.119638 2.584316 5.109458 4.914367 4.385780 3.913947 3.170583 4.750734 6.348556 6.052127 7.260907 7.106420 6.101138 4.586016 1.103348 7.078700 5.823186 6.967489 4.344853 5.154584 6.784770 6.286956 8.249083 6.545880 3.735328 1.809989 0.000000 7.638242 3.583334 2.124192 2.734360 4.809511 4.488918 4.542933 3.789424 3.250388 4.766238 5.848838 5.339402 6.521242 6.274821 6.134252 4.702295 1.102762 7.186384 6.008316 7.139162 4.847291 5.358263 6.381216 5.528847 7.446683 6.529054 3.857536 1.803285 1.797498 0.000000 6.300041 8.875282 7.058839 5.765323 6.146652 5.074368 6.805628 4.711408 7.613695 3.450991 6.907528 4.873653 6.775550 5.810639 2.173882 3.919958 8.128637 1.095523 3.439858 2.179286 6.208675 7.638006 7.829249 4.347659 7.609051 2.494235 5.013659 9.077173 8.101376 8.208098 0.000000 8.302499 8.491513 6.187768 4.861523 7.199198 5.957891 7.425047 4.704151 7.374972 3.449039 8.402208 6.186332 8.573274 7.552396 3.918300 2.171548 6.481062 3.438495 1.095671 2.180742 6.862233 8.489250 9.350237 5.491416 9.609680 5.013347 2.514174 7.574371 6.074297 6.305899 4.346973 0.000000 7.934696 9.657318 7.507127 6.101432 7.560008 6.320272 8.015160 5.440197 8.424564 3.943430 8.565411 6.260928 8.533068 7.449600 3.443001 3.443169 8.195875 2.180972 2.183995 1.095653 7.364635 8.990824 9.534521 5.514375 9.469216 4.342270 4.354561 9.258787 7.928686 8.133128 2.513898 2.514895 0.000000 C16H13ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:17,20,18,19,15,16,11,13,7,12,10,5,14,6,9,8,1,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33ClO1NN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s6;s2s3s7;s8;s5;s6;s11;s1s12s13;s10;s10;s3;s15;s16;s18s19;s7;s7;s11;s12;s13;s15;s16;s17;s17;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3047649 0.2888232 0.1659701 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= 11325 NPrTT= 57749 LenC2= 10052 LenP2D= 32660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.62D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1260.80141324044 -1260.33593862032 0.465474620114 -1260.84513504916 -0.509196428839 -1261.07817784475 -0.233042795594 -1261.09720693077 -0.019029086020 -1261.13206635172 -0.034859420946 -1261.13412244016 -0.002056088439 -1261.13431309139 -0.000190651231 -1261.13438669943 -0.000073608041 -1261.13439181384 -0.000005114407 -1261.13439466587 -0.000002852030 -1261.13450528052 -0.000110614651 -1261.13450535957 -0.000000079056 -1261.13450550541 -0.000000145839 -1261.13450574513 -0.000000239717 -1261.13450579739 -0.000000052264 -1261.13450579925 -0.000000001856 -1261.13450579945 -0.000000000196 -1261.13450579944 0.000000000002 -1261.13450579945 -0.000000000001 -1261.13450580 20 1.255868881393e+03 -6.059610758481e+03 1.991135326498e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 4160749568 MDV= 3782561765 LenX= 3782561765 LenY= 3782506568 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= 27495 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499964. 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= 27495 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= 1.18D-14 1.00D-09 XBig12= 6.90D+02 1.14D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.85D+02 2.92D+00. 99 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 8.49D-01 1.41D-01. 99 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 7.79D-04 2.11D-03. 85 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.30D-07 3.76D-05. 14 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 2.03D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 3.76D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.450 17.660 239.060 -14.621 12.816 125.272 525.964 70.603 486.027 -45.748 37.597 232.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2094.699S Sat May 6 18:20:46 2017 -100.71092 -18.74864 -14.07576 -14.04734 -10.01361 -9.97975 -9.97066 -9.94456 -9.94405 -9.93572 -9.93529 -9.93147 -9.93130 -9.92732 -9.92655 -9.91872 -9.91864 -9.91754 -9.91661 -9.91402 -9.18992 -7.01573 -7.00194 -7.00158 -0.97055 -0.92578 -0.82843 -0.80824 -0.78305 -0.77586 -0.72721 -0.71579 -0.69224 -0.68491 -0.66518 -0.62613 -0.62029 -0.57983 -0.56505 -0.54691 -0.54377 -0.49863 -0.48245 -0.46287 -0.45832 -0.45330 -0.43432 -0.42607 -0.41945 -0.40924 -0.40487 -0.39586 -0.39087 -0.38348 -0.37147 -0.37102 -0.35909 -0.35458 -0.35262 -0.34783 -0.33487 -0.32671 -0.31946 -0.31246 -0.30889 -0.29659 -0.27799 -0.26595 -0.25567 -0.24281 -0.23751 -0.23529 -0.21112 -0.19496 -0.10025 -0.06538 -0.06076 -0.04656 -0.03127 -0.02534 -0.00203 0.06859 0.07394 0.08757 0.09077 0.09782 0.10222 0.10712 0.11739 0.12190 0.12406 0.13248 0.13335 0.13763 0.14383 0.15046 0.15373 0.16341 0.16826 0.17286 0.17973 0.19225 0.19831 0.20589 0.21157 0.21672 0.22399 0.23888 0.24099 0.24827 0.25748 0.26542 0.27259 0.28166 0.28326 0.28770 0.29862 0.30636 0.30837 0.31930 0.32354 0.33082 0.33338 0.33790 0.34623 0.34839 0.35255 0.36506 0.37068 0.37769 0.37906 0.38272 0.38665 0.39110 0.39510 0.39854 0.40290 0.41383 0.41803 0.42434 0.43174 0.44603 0.45667 0.46306 0.47438 0.48066 0.49289 0.49489 0.50841 0.51668 0.53118 0.54364 0.55354 0.56810 0.57722 0.59360 0.60580 0.61315 0.62001 0.62781 0.63607 0.64677 0.65265 0.65899 0.68349 0.69020 0.69865 0.71491 0.72812 0.74058 0.75935 0.77568 0.78777 0.80739 0.83772 0.84603 0.86810 0.89003 0.90151 0.90903 0.91948 0.94444 0.94673 0.96179 0.97310 0.98547 1.01161 1.03397 1.04846 1.05616 1.07155 1.08548 1.10648 1.11937 1.12245 1.13427 1.15387 1.17909 1.18237 1.20341 1.23033 1.26729 1.29521 1.33113 1.33929 1.39256 1.43231 1.48186 1.49275 1.65984 5.86858 5.90112 5.90387 8.80874 22.25291 22.39719 22.45450 22.50592 22.54643 22.54753 22.55706 22.57879 22.61912 22.63478 22.67231 22.67597 22.67867 22.69914 22.76717 22.77442 31.44748 31.53065 41.53942 217.71214 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 N N C C 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 -0.051568 -0.249612 -0.178352 -0.042693 0.338515 0.243950 -0.719605 -0.054987 0.240390 0.323152 -0.408437 -0.328019 -0.222975 -0.128695 -0.378463 -0.382183 -0.599179 -0.233524 -0.228078 -0.239155 0.262708 0.263436 0.250516 0.294796 0.260927 0.257090 0.266830 0.267249 0.244373 0.237594 0.231200 0.229993 0.232803 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 20 Cl O N N C C C C C C C C C C C C C C C C -0.051568 -0.249612 -0.178352 -0.042693 0.338515 0.243950 -0.193461 -0.054987 0.240390 0.323152 -0.157920 -0.033223 0.037951 -0.128695 -0.121372 -0.115353 0.150037 -0.002324 0.001915 -0.006352 0.00000 9.33502074e-01 2.09197292e-01 3.66658825e-01 2.67449721e+02 1.76595957e+01 2.39059512e+02 -1.46208408e+01 1.28158086e+01 1.25272354e+02 -8.9150 -5.1003 -0.0027 -0.0025 -0.0007 1.4858 39.5810 56.1744 67.5369 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 39.5438 56.1665 67.5348 75.2407 85.6179 106.3621 122.4201 173.5638 178.0132 221.0620 247.0937 292.1756 304.5799 307.8881 331.6774 371.0914 386.0234 396.5140 405.9824 436.4101 451.7686 490.2481 514.9095 568.0312 581.3768 602.7782 615.9299 649.4185 663.4469 692.8061 700.1904 721.3526 752.1278 782.2163 792.5584 815.8976 838.9172 857.5004 900.7123 932.0513 936.5893 946.1558 961.4273 974.4220 986.3257 989.3031 1001.4450 1026.9979 1067.7320 1083.0198 1084.5674 1123.8377 1130.6496 1146.9429 1173.7211 1175.0049 1188.5432 1196.9490 1222.3430 1263.4818 1281.3272 1308.4717 1312.9100 1319.0301 1373.9615 1380.5897 1388.7964 1410.5484 1432.7557 1458.2594 1469.8640 1472.7338 1482.0934 1482.4792 1499.5286 1569.8103 1585.4284 1598.0650 1602.3588 1608.5985 2992.7265 3002.5944 3094.1271 3110.3820 3127.8761 3135.0479 3136.7586 3143.7356 3149.1975 3161.4932 3169.9793 3171.9804 3175.4140 5.3604 4.2938 7.8875 5.3211 4.5976 1.0912 4.7305 5.6928 5.7106 4.8595 5.6006 5.6969 4.8155 4.0180 6.8382 4.8946 5.5164 4.8117 2.9397 2.9316 4.3573 3.8195 4.6136 5.0677 6.1968 5.5585 6.4036 5.1055 6.3253 6.8447 1.8420 4.8735 3.0918 2.8365 3.2681 2.2876 2.3987 1.2498 1.4568 2.5896 1.4558 2.7682 1.4804 3.1078 1.3983 6.2454 1.3263 2.2065 2.4732 2.1722 1.5962 1.4630 1.7359 2.4054 1.0564 1.4089 1.1596 2.3648 2.7627 1.3303 2.1720 3.4214 1.7698 1.7067 5.3229 7.0101 4.9510 1.2172 2.3010 1.1160 1.9958 1.2356 1.1011 2.2371 6.7662 7.6258 6.2847 6.9568 9.0084 6.1199 1.0668 1.0331 1.1027 1.0960 1.0849 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