Gaussian 09 GINC-KIMIK2033 CBGUSER 000282638 EM64L-G09RevD.01 30-Mar-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 273.6329999999998 0 1 AuxInfo=1/0/N:18,19,15,17,12,13,20,16,10,14,8,9,7,6,11,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:32ClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3;s6s9;s4s7;s8;s9s12;s4s8;s7;s3;s11;s15;s17s18;s1s16;s10;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6920.inp" -scrdir="/scratch/" chk=000282638.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 000282638 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 35 16 14 14 14 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 34.9688527 15.9949146 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 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 2 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 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 1 2 3 3 3 4 4 6 6 6 7 7 8 8 9 9 10 11 12 12 13 14 15 15 16 16 16 17 17 18 18 19 20 20 20 5 5 9 16 11 14 7 8 10 11 15 12 14 10 13 21 17 13 22 23 24 18 25 20 26 27 19 28 19 29 30 31 32 1.7877 1.1947 1.35 1.4486 1.4965 1.411 1.3115 1.4557 1.4154 1.4164 1.4198 1.4182 1.4159 1.4566 1.3909 1.4227 1.093 1.4217 1.3796 1.092 1.0904 1.0992 1.3818 1.0914 1.5269 1.1197 1.1144 1.3804 1.0917 1.4154 1.0895 1.0902 1.1077 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 11 2 7 7 8 6 6 11 6 6 12 3 3 10 6 6 9 4 4 7 8 8 13 9 9 12 4 4 8 7 7 18 3 3 3 20 20 26 11 11 19 15 15 19 17 17 18 1 1 1 16 16 31 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 16 16 14 3 8 10 10 11 15 15 12 14 14 10 13 13 9 21 21 7 17 17 13 22 22 12 23 23 8 24 24 18 25 25 20 26 27 26 27 27 19 28 28 19 29 29 18 30 30 16 31 32 31 32 32 118.0331 122.9438 119.0211 118.8409 118.2816 118.364 122.4611 119.1742 118.3097 123.1362 118.5541 119.8696 118.485 121.6454 120.125 119.2227 120.6522 120.0776 119.0019 120.9185 122.2492 117.4252 120.3256 120.7309 119.1883 120.0806 119.4929 120.2517 120.2519 123.7507 117.6365 118.6128 120.5607 119.172 120.2671 110.2412 108.8183 110.0535 110.3772 111.2279 106.016 119.6445 118.6747 121.6808 120.5073 120.3728 119.1199 120.4077 120.4073 119.185 107.8489 108.0528 107.968 112.1209 112.4779 108.2044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 16 5 5 16 16 5 5 5 9 9 9 14 14 11 11 8 8 10 10 7 7 10 10 7 7 8 8 6 6 15 15 6 6 11 11 6 6 14 14 6 6 12 12 3 3 13 13 3 3 10 10 4 4 7 7 8 8 22 22 7 7 25 25 3 3 3 26 26 26 27 27 27 11 11 28 28 15 15 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 5 5 9 9 9 9 16 16 16 16 16 16 11 11 14 14 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 2 2 10 13 10 13 20 26 27 20 26 27 7 17 8 24 11 15 11 15 12 14 12 14 9 21 9 21 4 17 4 17 18 25 18 25 13 22 13 22 4 24 4 24 6 21 6 21 12 23 12 23 19 28 19 28 9 23 9 23 19 29 19 29 1 31 32 1 31 32 1 31 32 18 30 18 30 17 30 17 30 -179.2035 0.2896 26.0123 -154.0768 -153.5013 26.4096 -106.5071 14.6736 130.4395 72.9812 -165.838 -50.0721 0.0639 -179.8803 -0.1391 179.8836 -0.2608 179.6422 179.4172 -0.6798 -179.7263 0.1945 0.5849 -179.4943 179.7492 0.2461 -0.5753 179.9215 0.1369 -179.9205 -179.7707 0.1719 179.9583 -0.1773 -0.1389 179.7255 -0.2444 179.5728 179.8373 -0.3455 0.0076 179.9848 179.927 -0.0959 -179.8655 -0.372 0.2248 179.7183 -179.7878 0.8904 0.1226 -179.1991 179.8569 -0.0965 -0.0884 179.9582 -0.1117 179.21 -179.9273 -0.6056 0.0221 179.9603 -179.8408 0.0974 -176.7475 64.4154 -57.8029 63.0061 -55.831 -178.0492 -54.383 -173.2201 64.5616 -0.0314 -179.9787 179.9206 -0.0268 0.0653 -179.9867 -179.8737 0.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56400 LenC2= 9481 LenP2D= 30843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.09D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00406 0.00795 0.01101 0.01537 0.01582 0.01697 0.01726 0.01766 0.01781 0.01834 0.01836 0.01971 0.01989 0.01999 0.02049 0.02080 0.02088 0.02107 0.02133 0.02146 0.02165 0.02218 0.02272 0.03418 0.04361 0.05572 0.05688 0.05910 0.09276 0.12947 0.15523 0.15820 0.15897 0.16000 0.16000 0.16008 0.16014 0.16057 0.16096 0.16433 0.20033 0.21622 0.22048 0.22504 0.22546 0.22813 0.23437 0.23883 0.24533 0.24741 0.24991 0.25167 0.25550 0.27930 0.29885 0.31535 0.31803 0.32207 0.32831 0.32871 0.33768 0.34129 0.34493 0.34604 0.34614 0.34693 0.34827 0.34930 0.35242 0.35719 0.36682 0.37835 0.38541 0.39147 0.40083 0.40239 0.40607 0.42057 0.42712 0.43254 0.43565 0.44765 0.45243 0.47264 0.48170 0.50633 0.52620 0.61940 0.76308 RFO step: Lambda=-8.71586825D-08. 1 2 3 0.00143730 0.00000129 0.00000000 0.00000067 0.00000001 0.00000001 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 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 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 3.56062 2.41930 2.66650 2.70958 2.80159 2.66127 2.51454 2.76682 2.72171 2.68424 2.72767 2.69533 2.69057 2.73634 2.66468 2.70351 2.06102 2.69363 2.64013 2.07140 2.06660 2.07610 2.65011 2.06905 2.90724 2.08669 2.08006 2.64688 2.06765 2.69242 2.06991 2.06959 2.07628 2.07816 2.03241 2.09328 2.15742 2.05429 1.98789 2.05143 2.15502 2.07671 2.05928 2.15916 2.06474 2.08583 2.07615 2.12120 2.09618 2.08797 2.09903 2.10540 2.10896 2.06882 2.15108 2.03857 2.09353 2.11315 2.07843 2.09158 2.08618 2.11201 2.08498 2.17413 2.03619 2.07286 2.11126 2.09707 2.07485 1.94418 1.86913 1.90473 1.90249 1.94074 1.90075 2.10385 2.04853 2.13081 2.10212 2.08979 2.09127 2.09085 2.09880 2.09354 1.89288 1.85389 1.84828 1.95231 1.97203 1.93691 -3.13723 0.01763 -0.24452 2.89275 2.88327 -0.26266 -1.51234 0.56639 2.62135 1.64352 -2.56093 -0.50597 0.00056 3.14099 0.00120 -3.14044 0.00348 -3.13670 -3.12923 0.01377 -3.14123 -0.00194 -0.00810 3.13118 -3.14040 0.00599 0.01019 -3.12660 -0.00292 3.13986 3.13733 -0.00307 -3.14032 0.00407 0.00269 -3.13610 -0.00177 -3.13660 -3.14100 0.00736 -0.00047 3.14118 3.13877 -0.00277 3.13475 -0.01154 -0.00248 3.13441 3.13845 -0.00903 -0.00748 3.12823 -3.13921 0.00166 0.00127 -3.14105 0.00956 -3.12624 -3.13885 0.00854 -0.00049 -3.14123 3.13833 -0.00241 -3.07757 1.16676 -1.03410 1.14688 -0.89197 -3.09283 -0.94879 -2.98764 1.09469 0.00098 3.14156 -3.13985 0.00073 -0.00139 3.14122 3.13935 -0.00123 0.00009 -0.00006 -0.00012 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00011 0.00007 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00001 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2.72170 2.68425 2.72765 2.69532 2.69056 2.73634 2.66466 2.70350 2.06102 2.69363 2.64014 2.07141 2.06660 2.07610 2.65010 2.06905 2.90717 2.08670 2.08013 2.64687 2.06765 2.69242 2.06991 2.06959 2.07629 2.07812 2.03244 2.09340 2.15727 2.05431 1.98777 2.05144 2.15499 2.07672 2.05927 2.15916 2.06475 2.08579 2.07615 2.12124 2.09622 2.08796 2.09900 2.10542 2.10891 2.06884 2.15108 2.03856 2.09354 2.11317 2.07845 2.09155 2.08620 2.11203 2.08494 2.17411 2.03620 2.07288 2.11125 2.09707 2.07485 1.94401 1.86892 1.90486 1.90263 1.94087 1.90070 2.10384 2.04855 2.13079 2.10212 2.08979 2.09127 2.09086 2.09879 2.09354 1.89294 1.85372 1.84813 1.95243 1.97209 1.93695 -3.13735 0.01739 -0.24287 2.89456 2.88505 -0.26071 -1.51421 0.56447 2.61933 1.64151 -2.56300 -0.50813 0.00060 3.14112 0.00101 -3.14047 0.00321 -3.13698 -3.12963 0.01337 -3.14111 -0.00180 -0.00787 3.13144 -3.14045 0.00586 0.01002 -3.12685 -0.00273 3.13997 3.13753 -0.00295 -3.14041 0.00391 0.00259 -3.13627 -0.00189 -3.13677 -3.14113 0.00716 -0.00037 3.14110 3.13889 -0.00282 3.13489 -0.01132 -0.00251 3.13447 3.13844 -0.00882 -0.00732 3.12861 -3.13933 0.00155 0.00123 -3.14108 0.00947 -3.12654 -3.13887 0.00830 -0.00047 -3.14125 3.13842 -0.00236 -3.07840 1.16602 -1.03503 1.14632 -0.89244 -3.09350 -0.94947 -2.98823 1.09389 0.00094 3.14154 -3.13991 0.00069 -0.00134 3.14124 3.13944 -0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000017 0.007264 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.490396e-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 1 2 3 3 3 4 4 6 6 6 7 7 8 8 9 9 10 11 12 12 13 14 15 15 16 16 16 17 17 18 18 19 20 20 20 5 5 9 16 11 14 7 8 10 11 15 12 14 10 13 21 17 13 22 23 24 18 25 20 26 27 19 28 19 29 30 31 32 1.8842 1.2802 1.411 1.4338 1.4825 1.4083 1.3306 1.4641 1.4403 1.4204 1.4434 1.4263 1.4238 1.448 1.4101 1.4306 1.0906 1.4254 1.3971 1.0961 1.0936 1.0986 1.4024 1.0949 1.5384 1.1042 1.1007 1.4007 1.0942 1.4248 1.0954 1.0952 1.0987 1.0997 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 11 2 7 7 8 6 6 11 6 6 12 3 3 10 6 6 9 4 4 7 8 8 13 9 9 12 4 4 8 7 7 18 3 3 3 20 20 26 11 11 19 15 15 19 17 17 18 1 1 1 16 16 31 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 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 16 16 14 3 8 10 10 11 15 15 12 14 14 10 13 13 9 21 21 7 17 17 13 22 22 12 23 23 8 24 24 18 25 25 20 26 27 26 27 27 19 28 28 19 29 29 18 30 30 16 31 32 31 32 32 116.4484 119.9361 123.6108 117.702 113.8974 117.5383 123.4733 118.9865 117.9882 123.7106 118.3012 119.509 118.9549 121.536 120.1021 119.6316 120.2658 120.6306 120.8344 118.5344 123.248 116.8013 119.9507 121.0748 119.0851 119.839 119.5292 121.0092 119.4607 124.5683 116.6653 118.7664 120.9663 120.1532 118.8804 111.3932 107.0932 109.1328 109.0044 111.1963 108.9048 120.5419 117.3719 122.0862 120.4427 119.7363 119.8209 119.797 120.2522 119.9508 108.4541 106.2199 105.8986 111.8591 112.9893 110.9766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 16 5 5 16 16 5 5 5 9 9 9 14 14 11 11 8 8 10 10 7 7 10 10 7 7 8 8 6 6 15 15 6 6 11 11 6 6 14 14 6 6 12 12 3 3 13 13 3 3 10 10 4 4 7 7 8 8 22 22 7 7 25 25 3 3 3 26 26 26 27 27 27 11 11 28 28 15 15 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 5 5 9 9 9 9 16 16 16 16 16 16 11 11 14 14 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 10 10 10 10 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 2 2 10 13 10 13 20 26 27 20 26 27 7 17 8 24 11 15 11 15 12 14 12 14 9 21 9 21 4 17 4 17 18 25 18 25 13 22 13 22 4 24 4 24 6 21 6 21 12 23 12 23 19 28 19 28 9 23 9 23 19 29 19 29 1 31 32 1 31 32 1 31 32 18 30 18 30 17 30 17 -179.7501 1.0102 -14.0098 165.7421 165.199 -15.0491 -86.6505 32.4518 150.1925 94.1669 -146.7307 -28.99 0.032 179.9657 0.0687 -179.9341 0.1994 -179.7195 -179.2919 0.7892 -179.9793 -0.1114 -0.4644 179.4035 -179.9319 0.3434 0.5837 -179.1409 -0.1674 179.9009 179.756 -0.1757 -179.9273 0.2334 0.154 -179.6852 -0.1016 -179.714 -179.966 0.4216 -0.0267 179.9761 179.8384 -0.1588 179.6082 -0.661 -0.1422 179.5887 179.8198 -0.5174 -0.4287 179.2341 -179.8634 0.0949 0.0726 -179.9691 0.5478 -179.1203 -179.8426 0.4893 -0.028 -179.9793 179.8133 -0.138 -176.332 66.8505 -59.2493 65.7113 -51.1061 -177.206 -54.3618 -171.1792 62.7209 0.0563 179.9979 -179.9 0.0416 -0.0798 179.9784 179.8714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6329999999998 AuxInfo=1/0/N:18,19,15,17,12,13,20,16,10,14,8,9,7,6,11,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:32ClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3;s6s9;s4s7;s8;s9s12;s4s8;s7;s3;s11;s15;s17s18;s1s16;s10;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.941921 0.000000 4.044652 2.185913 0.000000 9.090481 8.270689 6.515095 0.000000 4.985783 1.194723 1.349993 7.079712 0.000000 6.851190 5.417448 3.760318 2.864420 4.231622 0.000000 8.141316 6.339815 4.978439 2.478835 5.187403 1.455699 0.000000 6.803666 6.204490 4.252194 2.442201 5.037872 1.415440 2.465817 0.000000 4.750668 3.489414 1.448616 5.092212 2.399830 2.432169 3.780708 2.803653 0.000000 5.901296 4.010424 2.460827 4.279940 2.832933 1.416370 2.517621 2.442151 1.390921 0.000000 9.138680 7.708782 6.213034 1.410955 6.538808 2.468864 1.419821 2.801476 4.899824 3.784960 0.000000 5.808179 5.860103 3.737377 3.720826 4.789642 2.450392 3.768550 1.415891 2.420772 2.811067 4.216999 0.000000 4.695234 4.630598 2.476900 4.870830 3.652193 2.826117 4.281007 2.429906 1.422732 2.444714 5.080995 1.379609 0.000000 8.060484 7.635661 5.708574 1.311494 6.458208 2.468140 2.801694 1.456592 4.259974 3.765378 2.344367 2.508088 3.769447 0.000000 8.643206 6.200563 5.290652 3.751582 5.156403 2.527300 1.418174 3.788027 4.381124 2.991162 2.439676 4.975300 5.219972 4.216615 0.000000 2.683389 2.737471 1.496483 7.518576 2.501844 4.936742 6.247716 5.138665 2.537975 3.772258 7.392679 4.288538 2.928464 6.561719 6.666085 0.000000 10.427062 8.751443 7.440077 2.420675 7.617045 3.780361 2.464814 4.222595 6.198944 4.980100 1.421651 5.637669 6.482635 3.618392 2.815565 8.678805 0.000000 9.960708 7.429687 6.655043 4.210033 6.439664 3.782618 2.431728 4.896111 5.761238 4.372087 2.799990 6.187031 6.553659 5.005209 1.381790 8.033750 2.426248 0.000000 10.785062 8.624316 7.619035 3.687630 7.568006 4.276159 2.821404 5.072064 6.547086 5.204737 2.422340 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1.17431 0.81368 0.75316 0.44787 0.92501 0.92791 0.76994 -0.12076 -0.22361 0.20375 1.17428 0.81373 0.75218 0.43271 0.91393 0.93000 0.78849 -0.14784 -0.13980 0.20997 1.17429 0.81378 0.75161 0.45995 0.92340 0.92315 0.78768 -0.05657 -0.34370 0.20130 1.17436 0.81396 0.76272 0.32305 0.85694 0.90603 0.81893 -0.14442 -0.20092 0.18198 1.17427 0.81389 0.74405 0.59012 0.90977 0.95850 0.78152 0.17011 0.20168 0.22153 1.17435 0.81381 0.76169 0.41113 0.94296 0.85477 0.79284 -0.00889 0.08790 0.21325 1.17435 0.81393 0.75067 0.58539 0.92167 0.95070 0.75635 0.08142 0.17055 0.23017 1.17430 0.81402 0.74827 0.54520 0.95227 0.90557 0.78889 0.14720 0.07116 0.24557 1.17438 0.81398 0.76533 0.53927 0.88549 0.95730 0.75144 0.25337 0.20631 0.21878 1.17433 0.81398 0.75110 0.54304 0.94425 0.92185 0.77031 0.10928 0.09346 0.23268 1.17430 0.81426 0.72961 0.64929 0.81992 0.94102 0.87808 0.14640 0.18574 0.05743 1.17438 0.81398 0.75684 0.53436 0.92769 0.94234 0.75070 0.15342 0.04965 0.21892 1.17438 0.81406 0.75398 0.53722 0.91895 0.94587 0.75642 -0.01348 0.14803 0.23289 1.17439 0.81411 0.75594 0.53327 0.93712 0.92700 0.75737 0.11140 -0.02759 0.23741 1.17434 0.81417 0.73216 0.75929 0.80426 0.93441 0.89908 0.11126 0.26268 0.11627 0.51231 0.22146 0.51564 0.23907 0.51700 0.24440 0.51656 0.22616 0.52011 0.25277 0.49690 0.21990 0.50774 0.25030 0.51267 0.22078 0.51816 0.24602 0.51778 0.24497 0.50625 0.20780 0.50764 0.20793 0.3701 -1.0372 0.5506 1.2312 -131.1455 -122.6769 -126.8701 16.8103 3.5072 8.4094 -4.2480 4.2206 0.0274 16.8103 3.5072 8.4094 252.6962 -6.9321 -23.5728 76.1427 34.8024 -17.7813 40.8455 7.0032 1.1151 -18.4243 -8540.1739 -1682.8133 -560.0885 146.6951 393.6825 126.0016 113.2873 144.4530 34.8752 -1806.0347 -1565.3591 -404.0859 126.2110 25.9231 -33.3673 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 0 273.6329999999998 AuxInfo=1/0/N:18,19,15,17,12,13,20,16,10,14,8,9,7,6,11,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:32ClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3;s6s9;s4s7;s8;s9s12;s4s8;s7;s3;s11;s15;s17s18;s1s16;s10;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688565 0.000000 4.145279 2.256919 0.000000 9.784824 8.376210 6.555578 0.000000 4.978551 1.280239 1.411049 7.099445 0.000000 7.443047 5.476835 3.768841 2.904921 4.200445 0.000000 8.848859 6.403433 5.004938 2.509118 5.145518 1.464140 0.000000 7.328315 6.298740 4.271070 2.460443 5.064464 1.440264 2.483544 0.000000 5.042302 3.552398 1.433848 5.147543 2.418520 2.459065 3.822157 2.837247 0.000000 6.407451 4.059692 2.464215 4.323820 2.786378 1.420441 2.540766 2.464716 1.410087 0.000000 9.881254 7.796641 6.249124 1.408282 6.526555 2.492134 1.443420 2.807422 4.948461 3.821531 0.000000 6.147667 5.962604 3.749615 3.744510 4.851767 2.474198 3.792369 1.423788 2.443119 2.829936 4.230677 0.000000 4.880303 4.722066 2.476099 4.915023 3.722736 2.854893 4.317606 2.456116 1.430635 2.463446 5.116227 1.397099 0.000000 8.632442 7.722156 5.718955 1.330636 6.473109 2.488046 2.818382 1.448009 4.285108 3.782101 2.344379 2.506100 3.785731 0.000000 9.412933 6.271823 5.348420 3.779478 5.109368 2.548739 1.426306 3.821652 4.448128 3.039222 2.463727 5.018773 5.279673 4.240263 0.000000 2.784272 2.672043 1.482538 7.641956 2.505369 5.019615 6.346914 5.234897 2.570455 3.833653 7.506239 4.370700 2.979582 6.654028 6.785617 0.000000 11.238969 8.838342 7.483442 2.413565 7.596451 3.803744 2.483878 4.232248 6.252881 5.020913 1.425410 5.654939 6.522301 3.623684 2.831361 8.799047 0.000000 10.811624 7.520387 6.735624 4.239498 6.411295 3.823996 2.461581 4.942262 5.848314 4.440455 2.833038 6.244108 6.630786 5.039764 1.402379 8.177385 2.444423 0.000000 11.659324 8.724237 7.694283 3.708500 7.552918 4.321105 2.858164 5.112231 6.630802 5.271942 2.454141 6.516058 7.169463 4.796167 2.453851 9.094756 1.400668 1.424769 0.000000 1.884199 3.267476 2.495724 8.321086 3.300489 5.823479 7.176196 5.898104 3.431814 4.720801 8.278214 4.904313 3.564187 7.269368 7.666656 1.538443 9.593612 9.054668 9.939110 0.000000 6.795966 3.629840 2.665231 5.002009 2.409425 2.189809 2.801527 3.462971 2.155717 1.090644 4.226299 3.920166 3.441872 4.673188 2.747656 4.124649 5.216877 4.103370 5.173614 5.059304 0.000000 6.396537 6.876827 4.635761 4.057606 5.829723 3.463789 4.660598 2.178532 3.439564 3.926061 4.840193 1.096140 2.162721 2.728022 5.969359 5.016460 6.231802 7.120581 7.236922 5.394369 5.016301 0.000000 4.009136 4.872826 2.720582 5.869358 4.096852 3.948404 5.410826 3.441505 2.203340 3.458357 6.173780 2.156557 1.093600 4.660798 6.356108 2.645935 7.588350 7.716274 8.261239 2.986221 4.347979 2.480374 0.000000 8.803040 8.443924 6.330887 2.071155 7.231951 3.477511 3.916983 2.198826 4.918602 4.659452 3.333023 2.732903 4.125397 1.098625 5.338178 7.088335 4.483905 6.100570 5.748430 7.601918 5.624910 2.494392 4.812645 0.000000 8.873925 5.367571 4.747386 4.688752 4.283298 2.802040 2.191353 4.222388 4.103105 2.740000 3.463629 5.209156 5.175431 4.934364 1.094895 6.205552 3.926005 2.156076 3.438335 7.109730 2.084426 6.246314 6.196096 6.023530 0.000000 2.995280 2.300576 2.092750 8.462527 2.595673 5.745973 6.977073 6.116940 3.378121 4.463120 8.212959 5.352492 3.984238 7.544702 7.244122 1.104231 9.443769 8.601228 9.617952 2.166224 4.529628 6.032825 3.703141 8.034911 6.547569 0.000000 2.919855 3.671145 2.116416 7.408806 3.357528 5.011519 6.396108 4.989946 2.699779 4.021413 7.429317 3.978579 2.676715 6.337827 7.001038 1.100721 8.768113 8.390707 9.191501 2.191561 4.507044 4.477787 2.160382 6.655051 6.547886 1.794023 0.000000 12.021890 9.855300 8.398548 2.579286 8.599911 4.650802 3.457799 4.813977 7.107859 5.953864 2.159415 6.203233 7.216116 3.905951 3.924953 9.663902 1.094152 3.451937 2.187967 10.424196 6.241242 6.624029 8.246500 4.559442 5.019752 10.355368 9.562590 0.000000 11.344287 7.698454 7.221539 5.334610 6.698292 4.710939 3.450638 5.927848 6.503158 5.100971 3.928386 7.174036 7.428143 6.115840 2.165710 8.676823 3.434473 1.095351 2.186761 9.567555 4.557165 8.097610 8.494760 7.184684 2.474512 8.992155 8.979599 4.360087 0.000000 12.740207 9.684780 8.750385 4.582261 8.544790 5.416269 3.953303 6.176280 7.715218 6.346182 3.448192 7.588194 8.263843 5.758586 3.442452 10.161413 2.169554 2.188024 1.095182 11.008662 6.188426 8.276726 9.355255 6.651133 4.334913 10.656295 10.270317 2.533708 2.516253 0.000000 2.431851 2.849335 2.833761 8.867813 3.164624 6.257295 7.509556 6.517168 3.943107 5.059840 8.692173 5.671147 4.346543 7.906157 7.832860 2.198336 9.940668 9.184522 10.162047 1.098717 5.201768 6.250491 3.933000 8.325567 7.173998 2.472989 3.108482 10.821652 9.597202 11.202375 0.000000 2.427922 4.001725 2.791954 7.769106 3.747193 5.490528 6.870028 5.378518 3.295016 4.580698 7.852160 4.315393 3.112947 6.669992 7.506730 2.213075 9.195616 8.884223 9.653449 1.099713 5.092590 4.697050 2.482067 6.916799 7.077022 3.105433 2.592942 9.960544 9.484183 10.729326 1.811530 0.000000 0.7506596 0.1345313 0.1150204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56400 LenC2= 9380 LenP2D= 30405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.19D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 216 216 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1276.85317528946 -1276.75362229409 0.099552995364 -1276.96079408729 -0.207171793192 -1276.95467145823 0.006122629058 -1277.08250526253 -0.127833804300 -1277.11525164182 -0.032746379295 -1277.11654079883 -0.001289157009 -1277.11719439445 -0.000653595619 -1277.11722015545 -0.000025760996 -1277.11722481746 -0.000004662018 -1277.11722319566 0.000001621810 -1277.11722538602 -0.000002190362 -1277.11722544154 -0.000000055524 -1277.11722551411 -0.000000072569 -1277.11722551739 -0.000000003276 -1277.11722551805 -0.000000000661 -1277.11722551809 -0.000000000045 -1277.11722551809 0.000000000002 -1277.11722552 18 1.272802639401e+03 -6.017629389246e+03 1.956291408995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45595986e-01 -4.08073009e-01 2.16612481e-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 17 8 7 7 7 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 -0.031290597 -0.016983229 0.009840944 -0.101839087 0.064675591 -0.003631242 -0.010754191 -0.050081412 0.011573416 0.019770191 0.003513900 0.003103537 0.112662533 -0.025513505 -0.007438980 0.000579098 0.010729905 0.001038509 -0.006624927 0.003591120 -0.000667517 0.008242948 -0.015279238 -0.000898203 -0.013620635 0.009785955 -0.001607333 0.008078808 0.008387209 0.000445011 0.005271684 -0.014306671 -0.000489135 0.006027973 -0.009271935 0.000661032 -0.011004770 0.003436307 -0.001462440 -0.017587287 -0.001836929 -0.002573639 -0.012736972 -0.000722548 -0.001780835 -0.004696944 0.005150819 -0.013083732 -0.000367696 -0.013366355 -0.001381507 0.007574314 0.009699645 0.002038084 0.008671513 0.011588086 0.002421938 0.027326960 0.013866127 0.002749162 -0.005291709 -0.001390793 -0.000637069 0.000033198 -0.002718870 -0.000326238 -0.000029819 -0.002033120 -0.000432675 0.000449556 0.000027570 0.000050805 0.000502401 0.003300980 0.000262450 0.009527773 -0.002103509 0.003711557 0.000951816 0.006410674 0.005137818 -0.000250632 -0.002326244 -0.000268134 -0.000164228 0.004040129 0.000336645 0.003467201 0.000875595 0.000579370 -0.000174318 -0.002680740 -0.004182669 -0.002704155 0.001535487 -0.003088931 0.112662533 0.019472429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1277.13686503890 -1277.13769561765 -0.000830578755 -1277.13769298729 0.000002630361 -1277.13770913599 -0.000016148694 -1277.13771458894 -0.000005452954 -1277.13782027072 -0.000105681776 -1277.13781998805 0.000000282663 -1277.13782035141 -0.000000363360 -1277.13782043309 -0.000000081674 -1277.13782062641 -0.000000193328 -1277.13782062752 -0.000000001106 -1277.13782062775 -0.000000000231 -1277.13782062775 0.000000000000 -1277.13782062776 -0.000000000008 -1277.13782063 14 1.271940022996e+03 -5.968463315971e+03 1.932293022848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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-0.14341 0.29669 0.92544 0.08267 0.01491 0.34284 -0.01213 -0.35309 0.23388 -0.99022 -0.99384 0.34433 0.09847 0.35420 -0.19495 -0.04317 -0.32245 0.22381 -0.38560 -0.18603 0.48087 -0.19007 -0.03234 -0.05796 -1.50902 1.12835 -0.49021 1.24010 -0.68777 -0.81850 1.67790 -0.07791 -0.44672 0.43909 0.01355 0.47226 -0.53267 -0.33488 -0.49104 -0.41552 -0.03449 -0.20269 0.01343 0.10865 -0.18541 0.10178 -0.08791 -0.01864 -0.03412 0.02468 -0.15353 -0.01786 -0.02499 -0.03360 0.11906 0.00559 -0.00680 -0.01169 -0.02148 -0.03645 0.04102 0.02600 0.00356 -0.02679 -0.00869 -0.00128 0.01067 -0.00167 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 N 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 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 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 N 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 0.74383 1.22403 0.97406 1.01221 1.08430 0.92636 1.78688 1.79972 1.80067 0.22894 0.22791 0.22782 0.71721 0.88104 0.89306 0.66387 0.90970 0.93699 1.13272 0.85889 0.98943 0.93039 1.06419 1.21001 1.02381 0.26699 0.38965 0.38294 1.15940 0.83070 0.84093 0.75567 0.97278 0.93479 1.10534 0.13899 0.06318 0.38867 1.15980 0.83022 0.88953 0.77137 1.09723 0.99264 0.81962 0.13773 0.03855 0.28074 1.16051 0.82956 0.96212 0.86849 1.05767 0.82473 0.79732 0.10812 0.09823 0.23305 1.17435 0.81371 0.75179 0.47221 0.92351 0.91956 0.76066 -0.14807 -0.22592 0.21688 1.17432 0.81376 0.75032 0.45926 0.90726 0.92365 0.78200 -0.15857 -0.14761 0.22015 1.17431 0.81381 0.75148 0.46393 0.92397 0.91674 0.78150 -0.06474 -0.35358 0.21533 1.17438 0.81399 0.76373 0.32879 0.85585 0.90494 0.81392 -0.12723 -0.19040 0.20705 1.17427 0.81391 0.74259 0.60759 0.90009 0.96285 0.77876 0.14137 0.19749 0.22480 1.17438 0.81382 0.76157 0.42215 0.93966 0.85421 0.78479 -0.01099 0.08573 0.22352 1.17438 0.81393 0.75040 0.60058 0.91836 0.94788 0.74643 0.08208 0.16605 0.23610 1.17432 0.81404 0.74780 0.55861 0.94801 0.89816 0.78666 0.14117 0.06033 0.25974 1.17440 0.81399 0.76495 0.54456 0.88378 0.95822 0.74558 0.25307 0.20595 0.22193 1.17436 0.81400 0.75057 0.56000 0.93940 0.91846 0.76158 0.10918 0.08997 0.24114 1.17428 0.81425 0.73475 0.63714 0.78671 0.96087 0.90263 0.07178 0.18945 0.11561 1.17441 0.81399 0.75673 0.54724 0.92723 0.93764 0.74207 0.14531 0.04282 0.22668 1.17441 0.81409 0.75434 0.54475 0.91364 0.94192 0.74705 -0.01831 0.14401 0.24161 1.17442 0.81413 0.75568 0.54592 0.93735 0.91897 0.74746 0.10852 -0.01644 0.24310 1.17445 0.81413 0.73459 0.77159 0.74777 0.93777 0.90306 0.10571 0.25783 0.13747 0.51199 0.21140 0.51369 0.24355 0.51569 0.23777 0.51649 0.22469 0.51767 0.25357 0.50231 0.21036 0.51011 0.23723 0.51160 0.22407 0.51540 0.25214 0.51513 0.24989 0.50766 0.19434 0.51102 0.21062 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 Cl O N N N 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 -0.038620 -0.249030 -0.190441 -0.017445 0.060209 0.341324 0.275468 0.377247 0.454999 -0.543732 -0.048847 -0.436188 -0.388849 -0.566419 -0.358665 -0.387479 -0.314124 -0.257533 -0.229108 -0.584372 0.276611 0.242752 0.246543 0.258818 0.228755 0.287330 0.252659 0.264327 0.232459 0.234982 0.298002 0.278365 0.00000 2.85338519e-01 -4.32312256e-01 -1.15788579e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7253 -1.0988 -0.2943 1.3491 -136.0859 -122.8742 -125.0557 16.8070 1.4823 -0.5836 -8.0806 5.1311 2.9495 16.8070 1.4823 -0.5836 321.9181 -7.9693 -11.1362 85.1283 47.3307 -4.0852 26.6538 9.6844 -9.4353 4.0332 -10118.8959 -1736.2228 -193.5624 26.5935 114.3943 70.1868 -39.4567 47.7539 -40.1759 -2022.1748 -1636.4892 -348.1102 -4.2911 42.1216 -64.9285 0 -1277.1378206 3.943E-9 2.913E-5 -6.0077354,3.814822,2.1929134,12.4955658,1.1020552,-0.433886 C01 [X(C15H12Cl1N3O1)] 0.2853385 -0.4323123 -0.1157886 @ -0.000080559 -0.000035249 -0.000019474 0.000027562 -0.000064609 -0.000024097 -0.000009616 0.000157144 0.000041843 -0.000021359 0.000003769 0.000002306 0.000005259 -0.000063202 -0.000005848 0.000010061 -0.000013872 -0.000004035 0.000010492 0.000003774 -0.000000591 -0.000001799 0.000006963 0.000001820 0.000003085 -0.000005337 -0.000001048 -0.000035091 -0.000011426 -0.000002095 -0.000007977 0.000006756 0.000004820 0.000001720 0.000005102 -0.000002715 0.000008671 0.000007284 0.000005537 0.000022094 0.000002999 -0.000006243 0.000005629 0.000000660 0.000001362 -0.000040605 -0.000043559 0.000038656 0.000003522 0.000002846 0.000001566 -0.000005893 -0.000001418 0.000003923 -0.000005632 -0.000006356 0.000000324 0.000150559 0.000050610 0.000019762 0.000004791 0.000006087 0.000005626 -0.000002583 -0.000000322 -0.000002895 -0.000009102 0.000004873 -0.000007570 0.000002425 0.000001302 -0.000000006 -0.000000610 0.000000400 -0.000001671 0.000006562 0.000013915 -0.000015478 0.000002638 -0.000012736 -0.000026519 0.000001703 0.000005774 0.000001736 -0.000002398 -0.000001250 0.000002588 -0.000002074 0.000000534 0.000004719 -0.000022283 -0.000012270 0.000001991 -0.000019190 -0.000009185 -0.000018294 273.6329999999998 AuxInfo=1/0/N:18,19,15,17,12,13,20,16,10,14,8,9,7,6,11,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:32ClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3;s6s9;s4s7;s8;s9s12;s4s8;s7;s3;s11;s15;s17s18;s1s16;s10;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000282638 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6329999999998 0 1 AuxInfo=1/0/N:18,19,15,17,12,13,20,16,10,14,8,9,7,6,11,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:32ClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3;s6s9;s4s7;s8;s9s12;s4s8;s7;s3;s11;s15;s17s18;s1s16;s10;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7766.inp" -scrdir="/scratch/" chk=000282638-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 000282638 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 35 16 14 14 14 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 34.9688527 15.9949146 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 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 2 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 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| 0.000156 0.000038 0.091746 0.021843 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.779476e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1487.0924211006 232 540 232 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 32 32 32 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 0 273.6329999999998 AuxInfo=1/0/N:18,19,15,17,12,13,20,16,10,14,8,9,7,6,11,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:32ClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3;s6s9;s4s7;s8;s9s12;s4s8;s7;s3;s11;s15;s17s18;s1s16;s10;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.688565 0.000000 4.145279 2.256919 0.000000 9.784824 8.376211 6.555578 0.000000 4.978550 1.280239 1.411049 7.099445 0.000000 7.443046 5.476834 3.768840 2.904922 4.200445 0.000000 8.848858 6.403434 5.004938 2.509118 5.145518 1.464140 0.000000 7.328315 6.298741 4.271071 2.460444 5.064465 1.440265 2.483545 0.000000 5.042302 3.552399 1.433848 5.147543 2.418520 2.459065 3.822158 2.837248 0.000000 6.407450 4.059692 2.464214 4.323820 2.786379 1.420440 2.540766 2.464716 1.410087 0.000000 9.881253 7.796642 6.249124 1.408281 6.526555 2.492134 1.443420 2.807421 4.948461 3.821530 0.000000 6.147666 5.962604 3.749616 3.744511 4.851767 2.474198 3.792370 1.423788 2.443119 2.829936 4.230677 0.000000 4.880303 4.722066 2.476099 4.915024 3.722736 2.854893 4.317607 2.456116 1.430635 2.463446 5.116227 1.397099 0.000000 8.632442 7.722157 5.718956 1.330637 6.473110 2.488047 2.818383 1.448009 4.285108 3.782101 2.344378 2.506100 3.785732 0.000000 9.412933 6.271823 5.348420 3.779478 5.109368 2.548739 1.426306 3.821652 4.448128 3.039223 2.463728 5.018774 5.279672 4.240263 0.000000 2.784272 2.672043 1.482538 7.641956 2.505369 5.019615 6.346914 5.234897 2.570455 3.833652 7.506239 4.370700 2.979581 6.654028 6.785617 0.000000 11.238968 8.838343 7.483442 2.413564 7.596451 3.803744 2.483878 4.232248 6.252881 5.020913 1.425410 5.654939 6.522301 3.623684 2.831362 8.799046 0.000000 10.811624 7.520388 6.735624 4.239497 6.411296 3.823997 2.461581 4.942262 5.848315 4.440455 2.833039 6.244108 6.630787 5.039764 1.402380 8.177385 2.444423 0.000000 11.659324 8.724237 7.694282 3.708499 7.552919 4.321105 2.858164 5.112231 6.630802 5.271942 2.454142 6.516058 7.169462 4.796167 2.453851 9.094756 1.400668 1.424768 0.000000 1.884199 3.267476 2.495724 8.321086 3.300489 5.823478 7.176196 5.898103 3.431814 4.720801 8.278213 4.904312 3.564186 7.269368 7.666656 1.538443 9.593611 9.054668 9.939109 0.000000 6.795966 3.629840 2.665231 5.002010 2.409424 2.189809 2.801527 3.462972 2.155718 1.090644 4.226300 3.920166 3.441872 4.673189 2.747656 4.124648 5.216877 4.103371 5.173615 5.059304 0.000000 6.396536 6.876827 4.635761 4.057607 5.829723 3.463789 4.660599 2.178532 3.439564 3.926060 4.840193 1.096139 2.162721 2.728023 5.969359 5.016460 6.231802 7.120581 7.236922 5.394368 5.016301 0.000000 4.009136 4.872826 2.720583 5.869359 4.096853 3.948404 5.410827 3.441505 2.203340 3.458357 6.173780 2.156557 1.093600 4.660798 6.356108 2.645935 7.588350 7.716275 8.261239 2.986221 4.347979 2.480374 0.000000 8.803040 8.443924 6.330888 2.071155 7.231951 3.477512 3.916983 2.198826 4.918602 4.659452 3.333022 2.732903 4.125397 1.098625 5.338178 7.088335 4.483905 6.100569 5.748430 7.601918 5.624910 2.494393 4.812645 0.000000 8.873925 5.367572 4.747386 4.688752 4.283298 2.802040 2.191352 4.222389 4.103105 2.740000 3.463629 5.209156 5.175431 4.934364 1.094895 6.205552 3.926005 2.156076 3.438335 7.109729 2.084426 6.246314 6.196097 6.023530 0.000000 2.995279 2.300576 2.092750 8.462527 2.595674 5.745972 6.977073 6.116940 3.378121 4.463120 8.212959 5.352492 3.984238 7.544702 7.244122 1.104230 9.443769 8.601229 9.617953 2.166224 4.529628 6.032824 3.703140 8.034911 6.547569 0.000000 2.919855 3.671145 2.116417 7.408806 3.357528 5.011519 6.396108 4.989946 2.699779 4.021413 7.429316 3.978579 2.676715 6.337827 7.001038 1.100721 8.768113 8.390708 9.191501 2.191561 4.507044 4.477787 2.160382 6.655051 6.547886 1.794023 0.000000 12.021890 9.855301 8.398548 2.579286 8.599912 4.650803 3.457799 4.813978 7.107859 5.953864 2.159415 6.203233 7.216117 3.905951 3.924953 9.663902 1.094152 3.451936 2.187966 10.424196 6.241243 6.624030 8.246501 4.559443 5.019752 10.355369 9.562590 0.000000 11.344287 7.698454 7.221538 5.334610 6.698292 4.710939 3.450638 5.927848 6.503158 5.100971 3.928386 7.174037 7.428143 6.115840 2.165710 8.676823 3.434473 1.095351 2.186762 9.567554 4.557165 8.097610 8.494761 7.184684 2.474512 8.992155 8.979598 4.360087 0.000000 12.740207 9.684780 8.750384 4.582260 8.544790 5.416269 3.953302 6.176280 7.715218 6.346182 3.448192 7.588194 8.263842 5.758585 3.442452 10.161412 2.169554 2.188023 1.095182 11.008661 6.188426 8.276726 9.355255 6.651132 4.334912 10.656295 10.270316 2.533708 2.516253 0.000000 2.431851 2.849335 2.833761 8.867813 3.164623 6.257295 7.509556 6.517169 3.943107 5.059840 8.692172 5.671147 4.346543 7.906157 7.832860 2.198336 9.940668 9.184522 10.162047 1.098717 5.201768 6.250490 3.932999 8.325567 7.173998 2.472988 3.108482 10.821652 9.597202 11.202375 0.000000 2.427922 4.001726 2.791955 7.769107 3.747193 5.490527 6.870028 5.378518 3.295016 4.580698 7.852160 4.315393 3.112947 6.669992 7.506730 2.213075 9.195616 8.884223 9.653449 1.099712 5.092590 4.697050 2.482067 6.916799 7.077022 3.105432 2.592942 9.960545 9.484182 10.729325 1.811530 0.000000 C15H12ClN3O 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 0 273.6329999999998 AuxInfo=1/0/N:18,19,15,17,12,13,20,16,10,14,8,9,7,6,11,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,18.2,20.1/rA:32ClO1NN2N2C3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s6;s3;s6s9;s4s7;s8;s9s12;s4s8;s7;s3;s11;s15;s17s18;s1s16;s10;s12;s13;s14;s15;s16;s16;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7506595 0.1345313 0.1150204 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 56400 LenC2= 9380 LenP2D= 30405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.19D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1276.85673063045 -1276.59344811750 0.263282512958 -1276.80862761884 -0.215179501341 -1277.02359885697 -0.214971238133 -1277.11855200084 -0.094953143865 -1277.13375811455 -0.015206113714 -1277.13727232559 -0.003514211040 -1277.13755045404 -0.000278128450 -1277.13770311198 -0.000152657937 -1277.13771206346 -0.000008951477 -1277.13781395789 -0.000101894437 -1277.13781056642 0.000003391468 -1277.13781445327 -0.000003886845 -1277.13781443553 0.000000017739 -1277.13781457386 -0.000000138332 -1277.13781458888 -0.000000015019 -1277.13781458960 -0.000000000719 -1277.13781458961 -0.000000000010 -1277.13781458961 -0.000000000003 -1277.13781459 19 1.271940094501e+03 -5.968463389175e+03 1.932293058983e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604131. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.18D-14 1.01D-09 XBig12= 1.09D+03 1.79D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.18D-14 1.01D-09 XBig12= 3.10D+02 3.58D+00. 96 vectors produced by pass 2 Test12= 1.18D-14 1.01D-09 XBig12= 1.77D+00 1.06D-01. 96 vectors produced by pass 3 Test12= 1.18D-14 1.01D-09 XBig12= 1.40D-03 3.62D-03. 86 vectors produced by pass 4 Test12= 1.18D-14 1.01D-09 XBig12= 3.77D-07 5.94D-05. 18 vectors produced by pass 5 Test12= 1.18D-14 1.01D-09 XBig12= 3.58D-11 4.37D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.01D-09 XBig12= 3.58D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 490 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.058 6.402 224.656 9.393 2.728 84.375 683.782 -23.025 559.947 22.971 12.131 132.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2438.200S 2018-03-30T21:31:09.000+02:00 -100.70472 -18.80679 -14.13349 -14.10087 -14.00916 -9.98780 -9.97829 -9.97371 -9.95055 -9.95043 -9.94842 -9.94134 -9.93944 -9.93909 -9.93672 -9.93205 -9.92208 -9.92172 -9.92038 -9.91516 -9.18332 -7.00924 -6.99544 -6.99512 -1.06866 -0.91431 -0.87661 -0.80829 -0.79227 -0.78486 -0.73546 -0.72679 -0.71397 -0.68743 -0.67899 -0.64255 -0.60849 -0.59666 -0.58368 -0.55239 -0.54690 -0.51186 -0.50656 -0.48253 -0.47815 -0.46062 -0.44994 -0.44612 -0.43974 -0.41784 -0.40778 -0.40599 -0.39640 -0.39037 -0.38910 -0.38591 -0.38033 -0.37044 -0.36277 -0.35223 -0.35011 -0.34324 -0.32247 -0.32087 -0.31558 -0.29866 -0.27791 -0.27154 -0.26815 -0.24307 -0.22652 -0.21602 -0.21488 -0.21198 -0.12996 -0.09006 -0.08688 -0.04909 -0.04190 -0.02549 0.00775 0.05045 0.06125 0.07678 0.07949 0.08658 0.09368 0.09938 0.10629 0.11945 0.12576 0.12830 0.13114 0.13450 0.13972 0.14288 0.15675 0.17209 0.17610 0.18551 0.19184 0.20095 0.20465 0.20899 0.22370 0.22757 0.23119 0.23651 0.24094 0.24932 0.25190 0.26984 0.27470 0.27768 0.28076 0.29121 0.29678 0.30612 0.30963 0.31919 0.31988 0.32910 0.33227 0.33386 0.34510 0.34625 0.35445 0.36105 0.36368 0.36886 0.37502 0.38138 0.38377 0.38865 0.39454 0.40169 0.40556 0.41342 0.42234 0.43410 0.43788 0.44591 0.45876 0.47190 0.47952 0.49099 0.50061 0.52005 0.53358 0.53780 0.53991 0.54650 0.57130 0.58032 0.59147 0.59501 0.61276 0.61383 0.62888 0.64719 0.65090 0.66346 0.66743 0.67644 0.68838 0.68972 0.70850 0.72774 0.74009 0.74573 0.77835 0.79980 0.80681 0.84573 0.86480 0.87988 0.90477 0.91651 0.92064 0.93353 0.94168 0.96631 0.97077 0.97899 0.99043 1.00328 1.03729 1.05476 1.06747 1.07632 1.08860 1.12792 1.13746 1.15173 1.15546 1.17019 1.22297 1.23378 1.24265 1.26749 1.29591 1.30882 1.39581 1.43497 1.48070 1.50616 1.50758 1.64989 5.88944 5.89149 5.90770 8.64923 22.23905 22.44136 22.46086 22.50834 22.55125 22.56515 22.57279 22.59347 22.62293 22.66448 22.67509 22.71125 22.73809 22.75480 22.79308 31.30624 31.47731 31.54897 41.47702 217.52345 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 Cl O N N N 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 -0.038631 -0.249034 -0.190436 -0.017424 0.060212 0.341331 0.275499 0.377358 0.454932 -0.543729 -0.048931 -0.436186 -0.388842 -0.566423 -0.358675 -0.387478 -0.314133 -0.257531 -0.229102 -0.584336 0.276587 0.242748 0.246531 0.258813 0.228764 0.287321 0.252662 0.264334 0.232461 0.234981 0.298009 0.278349 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 N C C C C C C C C C C C C C C C -0.038631 -0.249034 -0.190436 -0.017424 0.060212 0.341331 0.275499 0.377358 0.454932 -0.267142 -0.048931 -0.193438 -0.142311 -0.307609 -0.129911 0.152504 -0.049800 -0.025069 0.005879 -0.007979 0.00000 2.74846285e-01 -4.44926776e-01 -9.07933462e-02 3.57058367e+02 6.40236777e+00 2.24655672e+02 9.39290512e+00 2.72752814e+00 8.43746313e+01 -7.1375 -5.3377 -0.0024 -0.0021 -0.0017 5.7743 16.6637 35.6010 55.9687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5254 35.5843 55.9668 91.1464 105.3797 109.3162 123.3953 165.7045 192.1023 229.9731 246.0493 257.3578 304.1331 327.2658 381.9206 403.3668 428.2664 431.4482 432.8674 456.5943 509.3938 516.7768 520.5404 585.9926 600.7897 617.2042 632.3156 694.0803 706.4621 726.7833 734.3546 760.5079 775.1438 797.4882 818.2378 821.5071 838.3078 870.3015 886.8133 892.1832 914.4885 927.5415 966.9407 971.5753 998.1991 1006.8140 1029.4482 1033.5000 1041.5371 1060.8327 1102.7584 1158.9826 1171.2147 1176.9177 1195.7952 1231.5730 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