Gaussian 09 GINC-KIMIK2034 CBGUSER 000292005 EM64L-G09RevD.01 10-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 305.0972999999998 0 1 AuxInfo=1/0/N:12,13,14,15,21,20,10,11,18,7,8,19,6,17,16,9,2,1,5,4,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;;s4s7s8;s6s7;s6s8;s7;s8;s3;s3;s5;s1s16;s16;s2s18;s17;s19s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20965.inp" -scrdir="/scratch/" chk=000292005.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 000292005 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 35 35 14 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 1 1 1 1 34.9688527 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 R38 R39 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 17 19 6 14 15 5 9 16 10 11 9 10 12 9 11 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 20 19 36 21 21 37 38 1.7183 1.726 1.4051 1.485 1.4851 1.2565 1.4159 1.4413 1.4189 1.4153 1.4308 1.3894 1.4935 1.4249 1.3942 1.4886 1.0871 1.0873 1.1031 1.0956 1.1014 1.0953 1.1041 1.1061 1.1056 1.1028 1.1023 1.1027 1.1058 1.1023 1.411 1.4056 1.3964 1.395 1.0912 1.3972 1.3982 1.0915 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 14 5 4 3 3 10 9 9 10 9 9 11 4 4 7 6 6 7 6 6 8 7 7 7 24 24 25 8 8 8 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 5 5 17 1 1 16 16 16 19 2 2 18 17 17 21 19 19 20 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 15 9 16 10 11 11 10 12 12 11 13 13 7 8 8 7 22 22 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 16 20 20 19 36 36 18 21 21 21 37 37 20 38 38 118.9266 118.8827 112.8632 120.5597 117.061 120.4588 120.6193 118.7085 120.2486 120.5382 119.2103 119.9651 121.4333 118.6015 113.6369 127.4388 118.9121 120.9312 119.9181 119.1432 121.2236 119.9333 118.8365 110.9521 113.3679 110.9974 107.606 105.7991 107.7566 113.5843 111.2496 111.4752 107.6592 107.457 104.949 109.9951 109.6894 113.0204 106.9442 108.3989 108.597 109.71 109.9649 113.0268 106.9508 108.6141 108.3785 117.2307 123.2678 119.1648 119.8341 118.9235 121.241 118.6502 120.1947 121.155 118.7113 118.7948 122.4936 119.6552 120.1428 120.2019 118.7913 120.7047 120.504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 6 6 6 15 15 15 6 6 6 14 14 14 9 5 5 4 4 3 3 11 11 3 3 10 10 10 10 12 12 9 9 12 12 9 9 9 10 10 10 11 11 13 13 9 9 13 13 9 9 9 11 11 11 5 5 18 18 5 5 17 17 1 1 16 16 16 16 36 36 2 2 18 18 17 17 37 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 9 9 16 16 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 10 11 10 11 30 31 32 30 31 32 33 34 35 33 34 35 16 7 8 17 18 7 22 7 22 8 23 8 23 4 8 4 8 6 22 6 22 24 25 26 24 25 26 4 7 4 7 6 23 6 23 27 28 29 27 28 29 1 20 1 20 19 36 19 36 21 37 21 37 2 21 2 21 20 38 20 38 19 38 19 38 20.7316 -164.6455 165.0069 -20.3703 -49.3686 -166.7301 71.9333 164.3321 46.9705 -74.3661 166.8748 49.5109 -71.7475 -46.8097 -164.1736 74.568 179.6856 -175.5714 5.7255 134.3897 -52.3398 173.8755 -5.1191 -0.8489 -179.8435 -174.0474 5.0067 0.6682 179.7223 -179.8126 -0.9889 0.8082 179.6319 1.0225 -179.9752 -179.5901 -0.5879 -55.5788 -176.795 61.7594 125.0357 3.8195 -117.6262 179.4494 0.8067 -0.4546 -179.0973 -0.6633 -179.7276 179.2434 0.1791 176.1368 -62.2007 54.5694 -3.7685 117.8941 -125.3359 -7.2999 173.1388 179.1424 -0.4189 -172.4434 7.6296 0.7036 -179.2234 -179.6834 0.362 -0.1182 179.9272 179.7091 -0.481 -0.3646 179.4452 179.7571 -0.1638 -0.0526 -179.9735 0.3526 -179.7264 -179.6929 0.2282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11582 LenP2D= 35827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.99D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00398 0.00615 0.00803 0.00831 0.00943 0.01497 0.01506 0.01532 0.01618 0.01727 0.01738 0.01810 0.01916 0.01960 0.01981 0.02015 0.02042 0.02069 0.02086 0.02107 0.02117 0.02121 0.02129 0.02148 0.02183 0.06968 0.07002 0.07031 0.07200 0.07219 0.07270 0.07297 0.07333 0.07348 0.14848 0.15452 0.15938 0.15992 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16010 0.16019 0.16039 0.16069 0.16089 0.16345 0.19526 0.22383 0.23113 0.23582 0.23646 0.24009 0.24875 0.24995 0.24999 0.25000 0.25006 0.25175 0.25340 0.25538 0.27414 0.29287 0.32780 0.33011 0.33052 0.33079 0.33187 0.33338 0.33354 0.33383 0.33425 0.33448 0.33464 0.33505 0.33557 0.34012 0.34159 0.34224 0.34264 0.34366 0.34651 0.34834 0.35056 0.35194 0.35354 0.38107 0.39333 0.40826 0.41628 0.41966 0.42415 0.42745 0.44453 0.45045 0.45867 0.46002 0.46617 0.47878 0.49240 0.53621 0.74828 0.80750 RFO step: Lambda=-2.54910172D-07. 1 2 3 0.00113304 0.00000106 0.00000000 0.00000344 0.00000333 0.00000333 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 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 3.43877 3.45968 2.62902 2.78063 2.78084 2.49431 2.65174 2.70024 2.70750 2.70576 2.73177 2.64532 2.86848 2.73823 2.65398 2.86220 2.06582 2.06701 2.08646 2.08590 2.08593 2.08778 2.08572 2.08619 2.09352 2.08026 2.09390 2.08028 2.09387 2.09319 2.68841 2.69794 2.66071 2.63962 2.06611 2.66838 2.66924 2.06639 2.06566 2.09959 2.10087 2.08271 2.06622 1.97785 2.11420 2.11400 2.05499 2.09820 2.10324 2.08174 2.07421 2.15102 2.05795 1.97792 2.22576 2.07951 2.11989 2.09811 2.06518 2.13955 2.09048 2.05315 1.93988 1.93291 1.94038 1.89600 1.85482 1.89744 1.92694 1.94723 1.94675 1.91068 1.90948 1.81975 1.94769 1.90940 1.94900 1.88440 1.88661 1.88453 1.90928 1.94930 1.94694 1.88506 1.88442 1.88668 2.06255 2.16679 2.05384 2.09875 2.05704 2.12740 2.09091 2.05193 2.14034 2.07840 2.06730 2.13748 2.09352 2.09243 2.09724 2.06321 2.11259 2.10738 -0.01088 3.13187 3.13568 -0.00475 -1.04254 -3.12675 1.07126 2.09413 0.00992 -2.07526 -3.12144 1.07580 -1.03777 0.02508 -2.06087 2.10875 -3.14146 -3.14001 0.00071 -3.12739 0.01529 -3.14040 -0.00115 0.00007 3.13932 3.13979 -0.00311 -0.00068 3.13961 3.13991 -0.00089 -0.00121 3.14117 0.00070 -3.13858 -3.14136 0.00254 -1.04383 3.13005 1.01859 2.09823 -0.01108 -2.12254 -3.14037 0.00031 0.00150 -3.14100 0.00048 -3.13983 -3.14138 0.00150 -3.13831 -1.00946 1.01789 0.00357 2.13241 -2.12342 0.00214 -3.14070 -3.14046 -0.00012 3.14004 -0.00169 -0.00048 3.14098 3.14113 -0.00065 0.00076 -3.14102 -3.14058 0.00045 0.00116 -3.14099 3.14122 -0.00032 0.00018 -3.14136 -0.00078 3.14076 3.14101 -0.00064 -0.00006 0.00001 -0.00006 -0.00001 0.00002 0.00003 -0.00012 -0.00013 -0.00002 0.00001 0.00006 -0.00003 -0.00003 0.00010 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00007 -0.00002 0.00009 0.00007 -0.00003 -0.00006 0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00008 -0.00004 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00019 -0.00015 0.00009 0.00004 0.00004 -0.00005 -0.00008 -0.00001 -0.00006 -0.00014 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00005 0.00007 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00010 -0.00001 0.00006 -0.00010 0.00002 0.00001 0.00002 -0.00003 -0.00003 -0.00002 0.00005 -0.00011 0.00000 -0.00014 -0.00002 0.00003 0.00000 0.00004 -0.00008 0.00004 0.00012 -0.00021 0.00009 0.00010 -0.00001 -0.00009 -0.00001 -0.00005 0.00006 -0.00006 -0.00005 0.00012 0.00003 0.00013 0.00001 -0.00010 0.00000 -0.00006 0.00018 0.00002 0.00008 -0.00011 -0.00006 -0.00014 -0.00020 0.00000 0.00018 -0.00010 0.00001 0.00012 0.00000 -0.00017 0.00016 -0.00008 0.00011 -0.00001 -0.00008 0.00016 -0.00008 0.00024 -0.00035 0.00011 -0.00006 -0.00004 0.00010 -0.00007 -0.00013 0.00020 -0.00006 -0.00001 0.00007 -0.00011 -0.00003 0.00014 0.00038 0.00007 -0.00031 -0.00062 0.00059 0.00085 0.00059 0.00128 0.00153 0.00127 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-0.00001 -0.00016 0.00018 -0.00008 -0.00019 0.00027 0.00000 -0.00066 -0.00035 -0.00101 0.00125 0.00135 0.00116 0.00159 0.00169 0.00151 0.00057 0.00062 0.00066 0.00023 0.00027 0.00031 -0.00006 0.00119 0.00132 -0.00219 -0.00147 -0.00070 -0.00093 -0.00006 -0.00029 0.00071 0.00062 0.00007 -0.00002 0.00006 -0.00005 0.00022 0.00011 0.00006 0.00028 -0.00010 0.00012 0.00129 0.00125 0.00127 0.00145 0.00141 0.00143 -0.00008 0.00006 0.00009 0.00022 -0.00007 0.00002 -0.00022 -0.00013 -0.00246 -0.00272 -0.00294 -0.00230 -0.00256 -0.00277 0.00005 0.00024 -0.00063 -0.00043 -0.00018 -0.00035 0.00054 0.00037 0.00017 0.00026 -0.00002 0.00007 -0.00021 -0.00021 -0.00003 -0.00004 -0.00025 0.00011 -0.00024 0.00012 0.00036 -0.00001 0.00027 -0.00010 3.43868 3.45977 2.62886 2.78064 2.78092 2.49438 2.65132 2.69988 2.70752 2.70580 2.73197 2.64522 2.86838 2.73842 2.65389 2.86199 2.06585 2.06700 2.08646 2.08593 2.08598 2.08781 2.08589 2.08613 2.09353 2.08023 2.09391 2.08024 2.09392 2.09317 2.68843 2.69802 2.66082 2.63955 2.06611 2.66846 2.66922 2.06639 2.06564 2.09938 2.10087 2.08292 2.06634 1.97781 2.11397 2.11414 2.05508 2.09826 2.10310 2.08182 2.07434 2.15079 2.05805 1.97795 2.22588 2.07935 2.11988 2.09794 2.06536 2.13946 2.09044 2.05329 1.93995 1.93301 1.94044 1.89594 1.85473 1.89734 1.92714 1.94722 1.94703 1.91037 1.90960 1.81944 1.94752 1.90944 1.94908 1.88439 1.88660 1.88462 1.90929 1.94926 1.94698 1.88504 1.88446 1.88665 2.06255 2.16686 2.05378 2.09890 2.05682 2.12746 2.09089 2.05191 2.14038 2.07839 2.06719 2.13760 2.09350 2.09226 2.09742 2.06313 2.11240 2.10765 -0.01088 3.13121 3.13534 -0.00576 -1.04130 -3.12540 1.07242 2.09572 0.01161 -2.07375 -3.12087 1.07641 -1.03712 0.02531 -2.06060 2.10906 -3.14153 -3.13882 0.00203 -3.12958 0.01382 -3.14110 -0.00208 0.00001 3.13903 3.14050 -0.00249 -0.00061 3.13958 3.13997 -0.00095 -0.00099 3.14128 0.00076 -3.13830 -3.14146 0.00266 -1.04254 3.13130 1.01985 2.09968 -0.00966 -2.12111 -3.14045 0.00037 0.00159 -3.14078 0.00041 -3.13981 3.14158 0.00136 -3.14077 -1.01219 1.01495 0.00127 2.12985 -2.12620 0.00218 -3.14046 -3.14109 -0.00055 3.13986 -0.00204 0.00006 3.14135 3.14130 -0.00039 0.00074 -3.14096 -3.14079 0.00024 0.00113 -3.14103 3.14097 -0.00020 -0.00007 -3.14124 -0.00042 3.14075 3.14128 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000026 0.005258 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.740670e-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 R36 R37 R38 R39 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 17 19 6 14 15 5 9 16 10 11 9 10 12 9 11 13 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 18 20 19 36 21 21 37 38 1.8197 1.8308 1.3912 1.4714 1.4716 1.3199 1.4032 1.4289 1.4327 1.4318 1.4456 1.3998 1.5179 1.449 1.4044 1.5146 1.0932 1.0938 1.1041 1.1038 1.1038 1.1048 1.1037 1.104 1.1078 1.1008 1.108 1.1008 1.108 1.1077 1.4226 1.4277 1.408 1.3968 1.0933 1.412 1.4125 1.0935 1.0931 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 6 6 14 5 4 3 3 10 9 9 10 9 9 11 4 4 7 6 6 7 6 6 8 7 7 7 24 24 25 8 8 8 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 5 5 17 1 1 16 16 16 19 2 2 18 17 17 21 19 19 20 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 15 15 9 16 10 11 11 10 12 12 11 13 13 7 8 8 7 22 22 8 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 17 18 18 16 20 20 19 36 36 18 21 21 21 37 37 20 38 38 120.2979 120.3709 119.3306 118.3859 113.3227 121.1345 121.1232 117.7423 120.2183 120.5066 119.2751 118.8437 123.2444 117.9119 113.3262 127.5265 119.1473 121.461 120.213 118.3258 122.5874 119.7756 117.637 111.1469 110.7476 111.1755 108.6328 106.2734 108.7151 110.4057 111.5682 111.5405 109.4739 109.4054 104.2638 111.5946 109.4007 111.6694 107.9684 108.0949 107.9758 109.3934 111.6867 111.5516 108.0061 107.9691 108.0987 118.1757 124.1477 117.6766 120.2494 117.8596 121.891 119.8006 117.5668 122.6326 119.0837 118.4476 122.4687 119.9497 119.8873 120.163 118.2134 121.0425 120.7441 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 15 6 6 6 15 15 15 6 6 6 14 14 14 9 5 5 4 4 3 3 11 11 3 3 10 10 10 10 12 12 9 9 12 12 9 9 9 10 10 10 11 11 13 13 9 9 13 13 9 9 9 11 11 11 5 5 18 18 5 5 17 17 1 1 16 16 16 16 36 36 2 2 18 18 17 17 37 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 9 9 16 16 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 10 11 10 11 30 31 32 30 31 32 33 34 35 33 34 35 16 7 8 17 18 7 22 7 22 8 23 8 23 4 8 4 8 6 22 6 22 24 25 26 24 25 26 4 7 4 7 6 23 6 23 27 28 29 27 28 29 1 20 1 20 19 36 19 36 21 37 21 37 2 21 2 21 20 38 20 38 19 38 19 -0.6236 179.4429 179.6615 -0.272 -59.7332 -179.1493 61.3785 119.9846 0.5686 -118.9036 -178.8452 61.6385 -59.4601 1.4371 -118.0791 120.8223 -179.9926 -179.9094 0.0408 -179.1861 0.8759 -179.9314 -0.0661 0.0043 179.8696 179.8967 -0.1781 -0.039 179.8862 179.9036 -0.0512 -0.0693 179.9759 0.0402 -179.8276 -179.9866 0.1457 -59.8071 179.3386 58.3607 120.2198 -0.6346 -121.6125 -179.9299 0.0177 0.0862 -179.9661 0.0276 -179.8991 180.0123 0.0857 -179.8117 -57.838 58.3209 0.2043 122.178 -121.6631 0.1225 -179.9491 -179.9354 -0.007 179.911 -0.097 -0.0273 179.9646 179.9735 -0.0375 0.0436 -179.9675 -179.9421 0.0261 0.0664 -179.9654 179.9786 -0.0182 0.0103 -179.9865 -0.0444 179.9524 179.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0972999999998 AuxInfo=1/0/N:12,13,14,15,21,20,10,11,18,7,8,19,6,17,16,9,2,1,5,4,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;;s4s7s8;s6s7;s6s8;s7;s8;s3;s3;s5;s1s16;s16;s2s18;s17;s19s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206205 0.000000 8.444643 10.930820 0.000000 3.930770 5.531357 5.648606 0.000000 2.938024 5.192296 6.466280 1.256486 0.000000 7.185242 9.551950 1.405063 4.248514 5.078379 0.000000 6.029509 7.382961 3.722088 2.382551 3.553207 2.443485 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11.317594 4.665886 2.301703 7.286185 6.717226 7.071393 4.335541 5.444635 5.720394 4.167585 3.356974 3.762493 1.786371 1.793657 0.000000 4.980805 2.955429 7.800005 2.421554 2.744059 6.442549 4.124527 4.979724 3.721499 5.521690 6.172949 3.525633 5.401719 8.391132 8.849889 2.162971 3.420530 1.093340 2.189429 3.923527 3.463069 6.069476 7.104641 3.071219 4.491499 3.062796 6.504641 5.181318 5.178203 8.198507 9.479936 8.223595 9.822295 8.905506 8.883601 0.000000 2.880049 4.972080 11.067234 5.732998 4.617072 9.711709 8.112959 7.361750 6.951414 9.387388 8.757612 8.178745 6.615064 12.109433 11.611389 3.458648 2.170829 3.923902 3.421852 1.093487 2.177851 10.259252 9.220632 7.789747 9.257721 7.757102 7.444846 6.009449 6.029769 12.113626 13.089828 12.127283 12.706955 11.396712 11.356757 5.016876 0.000000 4.956369 2.926310 11.732241 6.075437 5.385070 10.341028 8.290299 8.296048 7.465779 9.676123 9.680993 7.887830 7.970357 12.537435 12.542367 3.957869 3.437246 3.449962 2.186465 2.183721 1.093100 10.354107 10.368606 7.369044 8.853363 7.343934 8.964433 7.435305 7.444882 12.407297 13.595766 12.426175 13.599424 12.440224 12.407520 4.367017 2.520743 0.000000 0.4633737 0.1117389 0.0902348 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14196 NPrTT= 70615 LenC2= 11557 LenP2D= 35710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.79D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 243 243 243 243 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1702.62935046484 -1702.70696831836 -0.077617853523 -1702.81485881272 -0.107890494363 -1701.93147707091 0.883381741809 -1702.85884387560 -0.927366804683 -1702.63187742006 0.226966455537 -1702.97625267249 -0.344375252431 -1702.98121724390 -0.004964571412 -1702.98434849708 -0.003131253179 -1702.98443528648 -0.000086789400 -1702.98447058454 -0.000035298059 -1702.98447515029 -0.000004565751 -1702.98452239224 -0.000047241949 -1702.98452276582 -0.000000373578 -1702.98452237806 0.000000387761 -1702.98452286767 -0.000000489615 -1702.98452290420 -0.000000036526 -1702.98452290561 -0.000000001411 -1702.98452290579 -0.000000000183 -1702.98452290576 0.000000000027 -1702.98452290583 -0.000000000061 -1702.98452291 21 1.697407438407e+03 -7.600929110603e+03 2.403637342131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29110010e+00 6.05476652e-02 2.38749712e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 7 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 1 1 1 1 0.020930605 -0.033847642 -0.026405344 -0.021702190 0.033031361 0.025093755 0.010616246 0.001388984 0.016072742 0.029766567 0.049484288 -0.004784486 -0.035613395 -0.045256327 0.003463879 0.013961432 0.000652160 -0.007576704 -0.000900396 0.001556677 0.000538303 -0.000474210 -0.005660290 0.002464641 -0.005022624 0.004749372 0.000288345 0.002895163 -0.000317973 0.000357348 0.000507429 0.000207644 -0.000045895 -0.012060565 0.008807466 -0.002769653 -0.012596259 -0.013251629 -0.000119587 -0.002757191 -0.000402767 -0.012349197 -0.002827772 -0.001926850 -0.012179185 0.014426057 -0.002206710 0.000154549 -0.014322089 0.019727384 0.018773589 0.005771387 0.002473399 0.000070452 0.012014004 -0.016226463 -0.012752729 -0.004015858 -0.003854156 -0.003885543 -0.007889904 -0.000991375 -0.001268649 -0.001156110 0.003442244 0.000102362 -0.001253782 -0.003541205 0.000685956 -0.001495851 -0.000339052 0.000241476 0.006425162 0.001834195 0.000180566 -0.002173097 0.000721769 0.001236764 0.008001843 -0.001873548 0.000256789 -0.001673485 -0.000095541 -0.000722533 -0.000804036 0.000697694 0.001941110 0.003216558 -0.001835272 0.001442331 -0.000012920 -0.001812216 0.000159037 -0.001011432 0.000603982 0.005407646 0.000036626 0.001850727 -0.000202522 0.003138985 0.002012264 0.001081418 -0.001015886 0.000426752 0.005390076 0.002075604 0.000531861 0.000453626 -0.000472235 -0.001124191 -0.001370745 -0.002532383 0.000362985 0.000576013 0.049484288 0.011440123 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1703.00897652719 -1703.00913588387 -0.000159356681 -1703.00913474355 0.000001140322 -1703.00913624498 -0.000001501422 -1703.00913823341 -0.000001988433 -1703.00924277431 -0.000104540906 -1703.00924323341 -0.000000459092 -1703.00924299543 0.000000237975 -1703.00924329090 -0.000000295464 -1703.00924330193 -0.000000011036 -1703.00924330448 -0.000000002551 -1703.00924330470 -0.000000000217 -1703.00924330484 -0.000000000139 -1703.00924330483 0.000000000005 -1703.00924330 14 1.696493588228e+03 -7.560459301327e+03 2.384079082324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -100.697073 -100.696946 -14.046762 -14.027487 -14.021413 -9.967047 -9.965386 -9.960503 -9.947032 -9.946142 -9.945782 -9.927416 -9.924304 -9.924037 -9.923845 -9.922201 -9.916063 -9.902877 -9.902560 -9.885820 -9.877190 -9.176064 -9.175770 -7.001807 -7.001700 -6.988123 -6.987978 -6.987792 -6.987156 -0.927513 -0.887558 -0.818543 -0.787925 -0.781256 -0.742750 -0.727354 -0.713464 -0.689712 -0.681002 -0.663416 -0.643326 -0.624017 -0.610927 -0.590525 -0.555672 -0.531500 -0.519517 -0.506186 -0.476307 -0.470180 -0.454904 -0.446173 -0.432448 -0.426081 -0.406826 -0.398850 -0.390145 -0.386517 -0.384782 -0.381532 -0.374537 -0.370892 -0.366814 -0.360682 -0.354157 -0.349389 -0.348458 -0.332248 -0.331663 -0.325267 -0.320991 -0.315375 -0.310767 -0.308067 -0.291166 -0.266692 -0.264684 -0.259278 -0.259165 -0.228421 -0.217844 -0.212521 -0.175711 -0.165854 -0.106988 -0.045548 -0.032749 -0.027177 -0.013919 -0.007188 0.003060 0.053979 0.066342 0.081215 0.092501 0.098312 0.098738 0.106372 0.114858 0.123605 0.125098 0.125633 0.128897 0.138432 0.147754 0.153224 0.160158 0.165125 0.165794 0.169626 0.173698 0.181604 0.181872 0.189742 0.197711 0.207710 0.208170 0.220483 0.225144 0.245658 0.248824 0.251291 0.255346 0.257705 0.259705 0.266860 0.272410 0.280877 0.294116 0.309471 0.310347 0.315153 0.315506 0.317169 0.330316 0.330393 0.338456 0.342046 0.343601 0.354680 0.356707 0.371200 0.373039 0.377622 0.383080 0.388157 0.390381 0.394376 0.397296 0.402620 0.407123 0.410461 0.411528 0.415165 0.416700 0.424270 0.441025 0.447158 0.450352 0.463280 0.471687 0.476442 0.479754 0.498947 0.504475 0.524124 0.530892 0.540252 0.559774 0.584228 0.593972 0.605019 0.619459 0.625762 0.627096 0.649288 0.657751 0.662022 0.665801 0.671530 0.691088 0.699277 0.708031 0.718737 0.722045 0.743312 0.761222 0.772396 0.788661 0.814488 0.825749 0.839820 0.866062 0.877224 0.898679 0.912322 0.940011 0.955473 0.967133 0.995339 0.998617 1.014594 1.025480 1.041386 1.042408 1.052477 1.080484 1.081038 1.088784 1.094223 1.103501 1.105597 1.119512 1.119973 1.132359 1.145318 1.162300 1.178808 1.200131 1.220641 1.243354 1.268548 1.313080 1.337548 1.338286 1.394689 1.421568 1.423169 1.490265 1.568386 1.612953 5.879744 5.886402 5.912580 5.916037 5.924062 5.949577 8.793607 8.857547 22.247693 22.305707 22.510482 22.513317 22.555506 22.571410 22.585645 22.588679 22.647642 22.653754 22.662552 22.674455 22.692530 22.752707 22.773209 22.807151 31.495380 31.540195 31.624668 217.692754 217.762014 137.016901 137.016919 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97466 1.01009 1.09081 0.92244 1.80142 1.78379 1.80219 0.22719 0.22882 0.22789 0.90863 0.68183 0.91042 0.91729 0.60209 0.97431 0.74383 1.22402 0.97459 1.01044 1.08684 0.92938 1.80023 1.78488 1.80242 0.22754 0.22877 0.22796 0.89085 0.69498 0.91236 0.91474 0.63074 0.98456 1.15910 0.83119 0.81058 0.70740 0.94850 0.93687 1.20235 0.08062 0.05137 0.42840 1.15987 0.83004 0.89597 0.81764 0.96102 1.10329 0.80142 0.08250 0.11804 0.28686 1.15993 0.82996 0.89818 0.86634 0.91599 1.08534 0.84591 0.06075 0.15816 0.29595 1.17443 0.81400 0.76999 0.30800 0.83326 0.95568 0.77412 -0.08675 -0.17581 0.18402 1.17446 0.81380 0.76162 0.40169 0.92583 0.90566 0.72484 -0.17628 -0.17501 0.19301 1.17445 0.81384 0.76100 0.40055 0.92067 0.91013 0.72454 -0.17410 -0.18584 0.18106 1.17430 0.81385 0.75343 0.43740 0.83914 0.91932 0.84155 0.10167 0.11286 0.22794 1.17428 0.81399 0.74199 0.57103 0.91829 0.90944 0.82131 0.13625 0.22281 0.29408 1.17429 0.81397 0.74321 0.56785 0.91645 0.90847 0.81953 0.13229 0.22449 0.29372 1.17419 0.81427 0.72497 0.72851 0.92854 0.87065 0.93271 0.22029 0.18340 0.24200 1.17420 0.81424 0.72754 0.72226 0.94043 0.85845 0.93329 0.19031 0.17167 0.25835 1.17425 0.81438 0.73394 0.70659 0.90686 0.82616 0.95459 0.19577 0.11514 0.21450 1.17425 0.81438 0.73394 0.70686 0.90027 0.83177 0.95566 0.19183 0.11874 0.21548 1.17439 0.81395 0.77090 0.31445 0.86451 0.91149 0.80354 -0.00307 -0.17611 0.21195 1.17449 0.81389 0.74393 0.71730 0.93151 0.77306 0.83009 0.09503 -0.02991 0.25363 1.17433 0.81402 0.75258 0.53344 0.92071 0.93570 0.77188 -0.03535 0.16278 0.21456 1.17451 0.81395 0.74911 0.65733 0.92936 0.77484 0.82874 -0.05059 -0.05228 0.25388 1.17438 0.81410 0.75557 0.51056 0.90923 0.93434 0.77317 -0.00060 0.09256 0.23379 1.17438 0.81411 0.75472 0.52584 0.94590 0.89334 0.77499 0.15758 -0.02844 0.23181 0.51835 0.23269 0.51796 0.23631 0.50656 0.25113 0.51350 0.27470 0.50656 0.25039 0.51471 0.27958 0.50350 0.24491 0.50358 0.24594 0.51036 0.24785 0.51311 0.26551 0.51032 0.24841 0.51312 0.26594 0.51024 0.24788 0.51036 0.24709 0.50414 0.19717 0.51086 0.23122 0.51075 0.22935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl N 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 H H H H -0.031733 -0.069126 -0.156376 -0.056652 -0.116506 0.449064 0.450391 0.473694 -0.221458 -0.603461 -0.594278 -0.819518 -0.790741 -0.642202 -0.643172 0.313993 -0.303009 -0.244649 -0.078856 -0.197127 -0.244226 0.248956 0.245728 0.242315 0.211802 0.243057 0.205705 0.251589 0.250486 0.241782 0.221386 0.241266 0.220936 0.241885 0.242547 0.298691 0.257921 0.259895 0.00000 2.87517046e+00 1.24217876e-01 8.80920302e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3080 0.3157 0.2239 7.3182 -95.2164 -136.9400 -142.2686 7.4842 1.5244 0.6558 29.5919 -12.1317 -17.4603 7.4842 1.5244 0.6558 351.0064 31.3182 19.5701 98.6752 -34.9649 8.2608 47.2496 7.6397 8.5099 2.5693 -9683.8112 -2789.7709 -203.6517 294.7066 -86.4595 -56.4865 -95.0168 -182.4681 -99.8002 -2409.5679 -2110.8501 -507.1971 -9.7555 -55.2566 -32.9363 0 -1703.0092433 5.324E-9 4.745E-5 22.0008793,-9.0196008,-12.9812785,5.5643178,1.1333497,0.4875893 C01 [X(C16H17Cl2N3)] 2.8751705 0.1242179 0.088092 @ -0.000020282 0.000059236 -0.000000114 -0.000007333 0.000003193 -0.000000583 0.000008722 0.000038715 -0.000051187 0.000153891 0.000025899 -0.000030940 -0.000162277 0.000023358 0.000001136 0.000030221 -0.000012144 0.000065023 0.000080904 0.000074919 0.000002965 0.000101068 -0.000095433 0.000000921 -0.000251192 0.000014991 -0.000021857 -0.000037212 -0.000001227 -0.000002050 -0.000038582 -0.000024572 0.000001611 0.000011196 -0.000058035 -0.000018538 0.000051335 0.000109705 -0.000085619 -0.000021597 0.000021667 0.000002340 -0.000000193 -0.000027329 0.000025475 0.000107324 -0.000080033 0.000063634 0.000065090 -0.000073489 -0.000015217 0.000026157 0.000004117 -0.000028307 0.000012376 0.000042260 -0.000007649 -0.000055707 0.000075487 -0.000012947 -0.000008481 -0.000098569 0.000014689 0.000032233 0.000006994 0.000008431 0.000007319 0.000001217 0.000003261 -0.000018118 -0.000001727 0.000010098 0.000007515 0.000012622 -0.000006887 -0.000008816 0.000011633 0.000011390 0.000012901 -0.000022822 0.000006712 -0.000015593 -0.000030910 0.000030379 -0.000024237 -0.000005499 0.000042432 -0.000014522 -0.000000719 -0.000003092 -0.000008221 0.000000787 -0.000004161 -0.000005848 0.000003018 0.000009234 -0.000011846 -0.000000006 0.000005535 -0.000001681 -0.000005039 -0.000010795 -0.000006862 -0.000001699 0.000000505 -0.000002589 0.000004023 0.000001126 0.000013278 -0.000021093 -0.000000805 -0.000000346 0.000026502 -0.000006151 305.0972999999998 AuxInfo=1/0/N:12,13,14,15,21,20,10,11,18,7,8,19,6,17,16,9,2,1,5,4,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;;s4s7s8;s6s7;s6s8;s7;s8;s3;s3;s5;s1s16;s16;s2s18;s17;s19s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292005 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H17Cl2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0972999999998 0 1 AuxInfo=1/0/N:12,13,14,15,21,20,10,11,18,7,8,19,6,17,16,9,2,1,5,4,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;;s4s7s8;s6s7;s6s8;s7;s8;s3;s3;s5;s1s16;s16;s2s18;s17;s19s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21715.inp" -scrdir="/scratch/" chk=000292005-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 000292005 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 35 35 14 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 1 1 1 1 34.9688527 34.9688527 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000056 0.063456 0.016329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.081826e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1776.8773871218 260 596 260 84 84 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0972999999998 AuxInfo=1/0/N:12,13,14,15,21,20,10,11,18,7,8,19,6,17,16,9,2,1,5,4,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;;s4s7s8;s6s7;s6s8;s7;s8;s3;s3;s5;s1s16;s16;s2s18;s17;s19s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.433005 0.000000 8.827548 10.724478 0.000000 4.349877 5.338919 5.661044 0.000000 3.030196 5.313336 6.490816 1.319932 0.000000 7.562955 9.381629 1.391216 4.270619 5.116965 0.000000 6.541467 7.006040 3.741321 2.380179 3.601367 2.471005 0.000000 5.083204 7.886126 3.753634 2.558474 2.913401 2.487693 2.495957 0.000000 5.153143 6.673650 4.266516 1.403240 2.339312 2.875307 1.445591 1.449007 0.000000 7.588914 8.384045 2.459568 3.682661 4.795918 1.432746 1.399844 2.856422 2.467030 0.000000 6.396016 9.119096 2.458626 3.791834 4.307538 1.431826 2.830803 1.404426 2.456729 2.452093 0.000000 7.115890 6.132951 4.976999 2.771853 4.087728 3.851571 1.517935 3.893523 2.573265 2.518299 4.348664 0.000000 4.013165 8.108997 4.957332 3.137861 2.800159 3.846690 3.911260 1.514608 2.607672 4.369695 2.501589 5.180632 0.000000 10.041501 11.223103 1.471447 6.495617 7.492932 2.483173 4.274356 4.970839 5.170092 2.874727 3.806394 5.172921 6.296167 0.000000 9.141601 11.802988 1.471560 6.561529 7.180205 2.484177 4.955063 4.279287 5.166259 3.808076 2.875653 6.308069 5.134009 2.540081 0.000000 2.818440 4.127549 7.846514 2.297262 1.428907 6.460308 4.668429 4.338207 3.605846 5.978205 5.725875 4.761807 4.136872 8.768227 8.593123 0.000000 1.819719 4.613857 8.907370 3.600395 2.446506 7.545908 5.976571 5.228384 4.782887 7.227109 6.631082 6.174045 4.631291 9.938624 9.499485 1.422643 0.000000 4.130307 2.790880 8.386131 2.753111 2.523949 7.001093 4.850435 5.211742 4.153558 6.243505 6.521193 4.484020 5.322746 9.113957 9.314330 1.427687 2.439060 0.000000 4.602382 1.830783 9.781311 4.147976 3.779420 8.397190 6.214928 6.573724 5.549593 7.612898 7.902428 5.714888 6.560462 10.486908 10.707555 2.443687 2.783086 1.396825 0.000000 2.772797 4.106272 10.245549 4.771441 3.754938 8.871124 7.141226 6.606896 6.052289 8.450446 8.011285 7.126958 6.037744 11.222325 10.884598 2.474426 1.407985 2.830459 2.423815 0.000000 4.099589 2.794375 10.654899 5.005739 4.292028 9.263869 7.257261 7.202995 6.388953 8.633872 8.588633 6.943614 6.896252 11.485600 11.451467 2.864796 2.441997 2.462253 1.412044 1.412503 0.000000 8.600724 8.802149 2.713368 4.526500 5.726486 2.196392 2.146346 3.949531 3.448526 1.093182 3.451335 2.685301 5.462866 2.522168 4.179740 6.812581 8.120814 6.904306 8.229502 9.283520 9.345284 0.000000 6.658976 10.025183 2.704919 4.689028 4.993009 2.191361 3.924579 2.143365 3.438938 3.449207 1.093813 5.442463 2.646724 4.171190 2.514511 6.420857 7.164243 7.352943 8.707966 8.568433 9.277049 4.367149 0.000000 6.935658 5.552358 5.657513 2.752415 3.977811 4.502291 2.175412 4.251007 2.888697 3.252871 4.860968 1.104104 5.398430 5.889494 6.946310 4.463992 5.867380 4.047095 5.206668 6.727846 6.459610 3.456110 5.933731 0.000000 8.211850 6.891295 4.920474 3.863222 5.182155 4.032572 2.170167 4.666038 3.488861 2.600385 4.843367 1.103808 6.057851 4.795956 6.348793 5.856777 7.272244 5.501168 6.668366 8.197261 7.945894 2.295100 5.917531 1.793378 0.000000 6.902702 5.543217 5.666768 2.732381 3.956513 4.508682 2.175560 4.245228 2.879388 3.261018 4.861671 1.103829 5.389105 5.906467 6.952225 4.439093 5.837427 4.028694 5.187183 6.697587 6.433993 3.468118 5.935022 1.766500 1.794079 0.000000 4.691036 9.207341 4.863585 4.212262 3.894729 3.997321 4.658763 2.163679 3.508433 4.834487 2.565497 6.041245 1.104804 6.296621 4.718718 5.200145 5.570143 6.418635 7.635983 6.962321 7.904201 5.905540 2.232568 6.319823 6.828867 6.312009 0.000000 3.430709 7.746376 5.662041 3.128567 2.547762 4.518820 4.283660 2.177452 2.927034 4.900917 3.255070 5.406101 1.103718 6.960297 5.875414 3.736824 4.094720 4.982045 6.141609 5.473040 6.381095 5.974616 3.439356 5.677538 6.342176 5.388517 1.803281 0.000000 3.464707 7.744710 5.659026 3.135114 2.558388 4.516370 4.284907 2.177294 2.929752 4.900260 3.251980 5.408484 1.103963 6.954614 5.873368 3.747364 4.113840 4.984615 6.145603 5.489670 6.390991 5.974626 3.433773 5.400653 6.346968 5.667957 1.802717 1.742801 0.000000 10.175230 10.959933 2.142981 6.456595 7.521324 2.813966 4.182667 5.191570 5.206426 2.859169 4.167213 4.901158 6.572623 1.107842 3.284499 8.733194 9.953066 8.975362 10.323232 11.193971 11.375767 2.317123 4.656785 5.470210 4.428365 5.769904 6.674648 7.306336 7.084208 0.000000 10.922987 12.321410 2.110233 7.535428 8.482220 3.385490 5.357895 5.840743 6.183573 3.958731 4.568756 6.271955 7.066850 1.100826 2.569646 9.789317 10.921102 10.184003 11.562698 12.228327 12.536786 3.610429 4.715473 6.977148 5.864036 6.997175 6.926558 7.756500 7.747739 1.786496 0.000000 10.185169 10.984952 2.144059 6.474974 7.539545 2.826180 4.199812 5.208337 5.224464 2.873874 4.181201 4.917317 6.589372 1.108043 3.278832 8.751705 9.968241 8.997497 10.344929 11.209652 11.394535 2.326054 4.668951 5.770625 4.437046 5.507557 6.688684 7.107417 7.319184 1.793767 1.786743 0.000000 10.241205 12.766092 2.110248 7.582874 8.253002 3.386037 5.827101 5.363633 6.180793 4.569710 3.959379 7.086962 6.232223 2.569699 1.100837 9.658578 10.589345 10.334295 11.730361 11.970344 12.510528 4.723984 3.602949 7.750975 6.988870 7.754384 5.783940 6.961619 6.964265 3.353422 2.122837 3.329338 0.000000 8.859586 11.848904 2.144361 6.577802 7.081383 2.829456 5.192819 4.207483 5.223293 4.183745 2.881518 6.595261 4.880403 3.273901 1.108029 8.497400 9.323973 9.298513 10.677145 10.715987 11.350318 4.675714 2.328902 7.084573 6.734828 7.310546 4.368048 5.754871 5.472310 3.750271 3.325379 4.157384 1.787084 0.000000 8.815745 11.826754 2.142414 6.548605 7.049119 2.812699 5.171499 4.177445 5.195793 4.168277 2.854190 6.576057 4.848335 3.288970 1.107667 8.464963 9.286471 9.271529 10.649226 10.678859 11.317593 4.665885 2.301702 7.286184 6.717226 7.071393 4.335541 5.444635 5.720394 4.167586 3.356974 3.762493 1.786372 1.793657 0.000000 4.980805 2.955429 7.800005 2.421553 2.744058 6.442549 4.124527 4.979723 3.721499 5.521690 6.172948 3.525633 5.401719 8.391131 8.849889 2.162971 3.420530 1.093340 2.189430 3.923527 3.463069 6.069475 7.104641 3.071219 4.491499 3.062796 6.504640 5.181318 5.178203 8.198507 9.479936 8.223595 9.822295 8.905506 8.883600 0.000000 2.880049 4.972081 11.067234 5.732999 4.617072 9.711710 8.112959 7.361749 6.951414 9.387388 8.757612 8.178746 6.615065 12.109432 11.611390 3.458648 2.170829 3.923902 3.421851 1.093487 2.177851 10.259252 9.220632 7.789747 9.257721 7.757102 7.444845 6.009448 6.029769 12.113627 13.089828 12.127283 12.706955 11.396713 11.356756 5.016877 0.000000 4.956368 2.926310 11.732241 6.075437 5.385070 10.341029 8.290299 8.296047 7.465779 9.676122 9.680992 7.887831 7.970357 12.537434 12.542367 3.957868 3.437246 3.449962 2.186464 2.183721 1.093099 10.354107 10.368605 7.369045 8.853363 7.343934 8.964432 7.435305 7.444882 12.407297 13.595766 12.426175 13.599424 12.440224 12.407519 4.367017 2.520742 0.000000 C16H17Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0972999999998 AuxInfo=1/0/N:12,13,14,15,21,20,10,11,18,7,8,19,6,17,16,9,2,1,5,4,3/E:(1,2)(3,4)(7,8)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:38ClClNN2N2C3C3C3C3C3C3CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;s3;;;s4s7s8;s6s7;s6s8;s7;s8;s3;s3;s5;s1s16;s16;s2s18;s17;s19s20;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4633737 0.1117390 0.0902348 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= 14196 NPrTT= 70615 LenC2= 11557 LenP2D= 35710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 2.79D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 242 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1702.68182480640 -1702.76428110144 -0.082456295040 -1702.95434951649 -0.190068415047 -1702.91949310417 0.034856412321 -1702.97969844820 -0.060205344029 -1703.00812018012 -0.028421731922 -1703.00887170614 -0.000751526017 -1703.00913533604 -0.000263629904 -1703.00917667366 -0.000041337616 -1703.00917855075 -0.000001877092 -1703.00923976896 -0.000061218214 -1703.00924019401 -0.000000425043 -1703.00924004552 0.000000148484 -1703.00924030889 -0.000000263367 -1703.00924036947 -0.000000060582 -1703.00924037711 -0.000000007637 -1703.00924037752 -0.000000000414 -1703.00924037763 -0.000000000105 -1703.00924037761 0.000000000014 -1703.00924038 19 1.696493623104e+03 -7.560459577175e+03 2.384079326572e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540480. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 3.43D+03 5.56D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.07D+03 9.02D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 4.42D+00 2.47D-01. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 3.85D-03 6.20D-03. 86 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 9.04D-07 7.45D-05. 17 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.04D-10 8.32D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 8.88D-15 8.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 561 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 539.071 -4.647 246.748 0.128 0.135 98.344 1227.116 -56.168 487.978 0.079 0.168 155.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3350.100S 2018-04-10T13:06:07.000+02:00 -100.69707 -100.69694 -14.04676 -14.02748 -14.02141 -9.96705 -9.96539 -9.96050 -9.94703 -9.94614 -9.94578 -9.92742 -9.92430 -9.92403 -9.92384 -9.92220 -9.91606 -9.90287 -9.90256 -9.88582 -9.87719 -9.17606 -9.17577 -7.00180 -7.00170 -6.98812 -6.98798 -6.98779 -6.98715 -0.92751 -0.88756 -0.81854 -0.78792 -0.78125 -0.74275 -0.72735 -0.71346 -0.68971 -0.68100 -0.66341 -0.64333 -0.62402 -0.61092 -0.59052 -0.55567 -0.53150 -0.51951 -0.50619 -0.47631 -0.47018 -0.45490 -0.44617 -0.43245 -0.42608 -0.40683 -0.39885 -0.39015 -0.38652 -0.38478 -0.38154 -0.37454 -0.37089 -0.36681 -0.36068 -0.35415 -0.34939 -0.34846 -0.33225 -0.33166 -0.32527 -0.32099 -0.31538 -0.31077 -0.30807 -0.29116 -0.26669 -0.26468 -0.25928 -0.25916 -0.22842 -0.21784 -0.21252 -0.17571 -0.16585 -0.10699 -0.04555 -0.03275 -0.02717 -0.01392 -0.00719 0.00306 0.05399 0.06634 0.08121 0.09251 0.09831 0.09874 0.10638 0.11486 0.12360 0.12516 0.12566 0.12890 0.13843 0.14776 0.15323 0.16016 0.16513 0.16580 0.16964 0.17370 0.18161 0.18187 0.18975 0.19771 0.20772 0.20817 0.22048 0.22515 0.24566 0.24883 0.25129 0.25535 0.25771 0.25971 0.26687 0.27237 0.28086 0.29411 0.30948 0.31032 0.31515 0.31548 0.31717 0.33031 0.33040 0.33846 0.34205 0.34360 0.35469 0.35671 0.37119 0.37301 0.37762 0.38308 0.38816 0.39038 0.39436 0.39727 0.40262 0.40708 0.41045 0.41153 0.41517 0.41669 0.42428 0.44101 0.44715 0.45034 0.46329 0.47169 0.47644 0.47976 0.49896 0.50448 0.52413 0.53091 0.54025 0.55979 0.58423 0.59397 0.60502 0.61946 0.62577 0.62709 0.64929 0.65775 0.66201 0.66579 0.67152 0.69108 0.69928 0.70802 0.71874 0.72205 0.74331 0.76121 0.77240 0.78865 0.81448 0.82575 0.83981 0.86606 0.87723 0.89868 0.91232 0.94001 0.95547 0.96713 0.99534 0.99862 1.01459 1.02548 1.04141 1.04241 1.05247 1.08050 1.08103 1.08877 1.09422 1.10350 1.10553 1.11951 1.11996 1.13235 1.14529 1.16228 1.17879 1.20013 1.22064 1.24336 1.26855 1.31307 1.33756 1.33829 1.39470 1.42159 1.42318 1.49028 1.56837 1.61294 5.87977 5.88642 5.91258 5.91605 5.92407 5.94957 8.79362 8.85755 22.24769 22.30571 22.51048 22.51332 22.55550 22.57141 22.58565 22.58868 22.64764 22.65375 22.66256 22.67445 22.69253 22.75271 22.77321 22.80715 31.49539 31.54020 31.62468 217.69276 217.76202 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl Cl N 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 H H H H -0.031703 -0.069116 -0.156470 -0.056692 -0.116484 0.449027 0.450348 0.473631 -0.221408 -0.603331 -0.594140 -0.819532 -0.790752 -0.642176 -0.643099 0.313973 -0.303049 -0.244627 -0.078859 -0.197136 -0.244236 0.248906 0.245659 0.242319 0.211810 0.243061 0.205709 0.251596 0.250484 0.241790 0.221379 0.241275 0.220923 0.241869 0.242545 0.298691 0.257919 0.259895 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 21 Cl Cl N N N C C C C C C C C C C C C C C C C -0.031703 -0.069116 -0.156470 -0.056692 -0.116484 0.449027 0.450348 0.473631 -0.221408 -0.354425 -0.348481 -0.122341 -0.082963 0.062268 0.062238 0.313973 -0.303049 0.054064 -0.078859 0.060783 0.015659 0.00000 2.87821951e+00 -8.51017001e-02 6.46153572e-04 5.39070682e+02 -4.64732890e+00 2.46747852e+02 1.27665318e-01 1.34899146e-01 9.83437708e+01 -6.6035 -3.4836 0.0013 0.0021 0.0024 4.6326 14.6591 29.6686 43.0101 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6277 29.6658 42.9954 69.2945 84.1689 93.9071 110.1556 130.2978 138.7334 145.6950 149.8728 163.7412 182.5565 200.6946 207.1057 244.0702 246.5656 266.0458 273.5350 306.5896 307.5245 314.5655 342.2119 379.6580 400.5538 406.2000 457.3355 461.3434 507.6845 516.1671 533.9183 543.0785 569.0212 573.8443 601.6783 628.8099 628.8615 696.3864 716.4696 761.9678 800.0839 809.0146 841.2690 860.3472 870.4244 891.4045 909.9990 935.6668 965.3746 972.4315 1015.7131 1033.1701 1037.6081 1046.6941 1052.4124 1056.7434 1062.5974 1103.4626 1112.6799 1122.0228 1147.9486 1168.9603 1216.2422 1238.5923 1256.0685 1256.8669 1271.3477 1323.9774 1354.0996 1367.2882 1380.2502 1390.2190 1398.2974 1400.8295 1431.0608 1433.0573 1440.0899 1443.8448 1445.6593 1455.3723 1462.0938 1466.1134 1478.5478 1478.6193 1490.7137 1499.4012 1518.3259 1538.7441 1548.4765 1584.5397 1628.1858 2953.7285 2960.2395 2983.7433 2990.8822 3024.3114 3027.1093 3073.9339 3078.6191 3083.7281 3088.5082 3102.3271 3112.5673 3152.3842 3159.4062 3163.7752 3172.2776 3183.7859 4.6561 4.4721 7.8315 2.4482 4.6356 8.0836 1.8740 7.8060 1.2817 1.3644 8.4159 1.2290 2.4659 2.8628 3.2930 2.2890 7.4676 1.8380 3.3325 3.2024 10.8036 4.5855 4.7482 3.3539 4.6679 3.9356 5.6069 3.5013 5.7537 6.6312 3.0366 4.7723 3.5322 4.9249 5.8086 3.2546 4.3164 6.8871 3.9709 3.1404 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