Gaussian 16 GINC-N1917 HUILINGS Title Card Required ES64L-G16RevA.03 23-Apr-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 20 20 27 28 163 (5D, 7F) def2SVP 54 54 54 54 C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] C1[X(C7H13)] UwB97XD def2SVP FTS #popt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 84.0749 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5989,-1.6753,.1277;-1.4121,-.4967,.5697;-.5134,.0575,-.4529;.8506,.5414,-.0703;1.3696,-.4284,.9993;.8399,-1.8144,.6137;-.8966,-2.1738,-.7812;-1.2697,-.1899,1.6021;-2.4638,-.554,.3131;-.8947,.2164,-1.451;.8448,1.5718,.3054;1.5038,.5263,-.946;.9796,-.1461,1.9786;2.4568,-.4145,1.0802;1.4441,-2.229,-.1967;.9247,-2.5013,1.4565;-1.5083,-3.277,1.1986;-.9259,-4.1431,.9083;-2.5334,-3.2761,.849;-1.3755,-2.9584,2.225; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/2940554.1.pod_smp.q/Gau-23572.inp" -scrdir="/work/2940554.1.pod_smp.q/" nproc=8 mem=16GB #p opt=(calcfc,ts,noeigen) freq uwb97xd guess=mix def2svp 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 17 2 3 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 1.4986 1.8295 1.5251 1.0784 2.1305 1.4699 1.0864 1.084 1.497 1.0802 1.5342 1.0967 1.0926 1.5331 1.0912 1.0903 1.0926 1.0906 1.0833 1.0831 1.0829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 3 6 6 7 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 18 18 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 17 6 7 17 6 7 17 7 17 17 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 20 19 20 20 119.3197 117.5328 102.2034 98.2442 100.5558 153.0646 119.134 100.0186 87.6122 115.5469 114.526 118.323 116.6401 111.5353 105.5228 114.585 120.0755 118.8465 120.6809 106.3879 112.7309 109.5992 110.9051 110.3502 106.8972 106.2127 109.9504 112.4009 109.6393 112.0041 106.6485 108.8872 108.6615 112.1515 109.7884 110.3774 106.9312 103.7008 103.9482 101.7053 115.0275 115.0413 114.9483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 17 17 6 6 7 7 17 17 2 2 2 3 3 3 7 7 7 17 17 17 2 2 2 3 3 3 6 6 6 7 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 8 9 4 10 4 10 4 10 5 15 16 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 18 19 20 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -38.9265 -170.631 163.7835 32.079 70.0756 -61.6289 -4.9595 130.2303 -126.7899 8.3999 127.3561 -97.4541 -23.5514 -143.1036 98.9029 26.3559 -93.1962 148.8102 133.3741 13.8219 -104.1716 -133.7583 106.6895 -11.304 -179.0904 60.2976 -59.3922 172.0683 51.4563 -68.2335 -55.9311 -176.5431 63.767 63.2424 -57.3696 -177.0594 24.8156 -148.0017 162.2822 -10.5351 -17.9046 -139.6711 101.4025 37.5859 -84.1805 156.8931 -149.7301 88.5034 -30.423 35.4868 -83.0622 158.299 158.4076 39.8586 -78.7802 -83.3291 158.1219 39.4831 -40.6444 78.2046 -164.1624 78.1095 -163.0415 -45.4086 -163.7066 -44.8576 72.7753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 170 A 163 A 266 170 316.8538364832 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.09905 0.00121 0.00213 0.00375 0.00765 0.00947 0.01709 0.01907 0.02532 0.02675 0.03013 0.03225 0.03294 0.03544 0.03747 0.03900 0.04092 0.04202 0.04253 0.04558 0.05261 0.05700 0.06137 0.06378 0.06533 0.06577 0.06740 0.07031 0.07530 0.08851 0.09428 0.09572 0.12544 0.12874 0.21407 0.24068 0.25334 0.25659 0.28168 0.29223 0.33156 0.34724 0.35538 0.35698 0.35979 0.36077 0.36314 0.37029 0.37611 0.38060 0.38583 0.38636 0.38823 0.38942 2.515731373e-11 -7.93261533e-08 Linear search 1 2 0.00037433 0.00000013 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.83948 3.41781 2.89346 2.06145 3.99526 2.78183 2.07364 2.06820 2.83822 2.06413 2.89871 2.08962 2.08304 2.89713 2.08208 2.07887 2.08285 2.07919 2.07002 2.06945 2.06985 2.08556 2.05724 1.78027 1.71777 1.75688 2.67612 2.07525 1.74517 1.52002 2.02275 1.99969 2.07426 2.03748 1.94528 1.85146 2.02052 2.09895 2.07384 2.09686 1.85375 1.97106 1.90829 1.94189 1.92678 1.86273 1.85436 1.92000 1.96517 1.91362 1.95712 1.85411 1.90041 1.89150 1.96382 1.91703 1.92860 1.86167 1.82702 1.82379 1.79835 1.99484 1.99588 1.99336 -0.67154 -2.97535 2.85379 0.54998 1.22924 -1.07457 -0.08843 2.28534 -2.21200 0.16178 2.23762 -1.67179 -0.42910 -2.51379 1.71513 0.45416 -1.63052 2.59840 2.32480 0.24012 -1.81414 -2.34918 1.84932 -0.20494 -3.13209 1.04853 -1.03970 2.98118 0.87862 -1.20961 -0.98069 -3.08325 1.11170 1.09356 -1.00900 -3.09724 0.41114 -2.55466 2.82265 -0.14315 -0.30329 -2.43633 1.77578 0.68339 -1.44965 2.76247 -2.63631 1.51383 -0.55724 0.60394 -1.46607 2.75276 2.75540 0.68539 -1.37897 -1.46297 2.75021 0.68585 -0.69517 1.37355 -2.86041 1.37904 -2.83543 -0.78621 -2.84903 -0.78032 1.26890 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00003 -0.00027 -0.00001 0.00002 -0.00040 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00008 0.00013 0.00006 -0.00012 0.00014 -0.00002 0.00010 -0.00024 0.00002 -0.00003 0.00009 -0.00004 0.00004 0.00013 0.00030 -0.00002 -0.00009 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00011 0.00004 -0.00005 0.00006 -0.00007 -0.00008 0.00010 -0.00003 -0.00005 0.00003 -0.00002 -0.00004 0.00005 -0.00000 0.00021 -0.00007 -0.00005 -0.00007 0.00015 0.00010 0.00014 0.00009 0.00034 0.00029 0.00002 0.00043 0.00006 0.00047 0.00078 0.00119 -0.00047 -0.00055 -0.00045 -0.00033 -0.00042 -0.00032 -0.00044 -0.00052 -0.00043 -0.00067 -0.00076 -0.00066 -0.00050 -0.00043 -0.00044 -0.00123 -0.00116 -0.00117 -0.00047 -0.00040 -0.00041 -0.00053 -0.00047 -0.00047 -0.00029 0.00043 -0.00014 0.00057 0.00030 0.00030 0.00035 0.00045 0.00044 0.00049 -0.00029 -0.00029 -0.00024 -0.00055 -0.00070 -0.00059 -0.00057 -0.00072 -0.00061 -0.00058 -0.00073 -0.00062 0.00058 0.00062 0.00058 0.00071 0.00076 0.00071 0.00060 0.00065 0.00060 0.00003 -0.00027 -0.00001 0.00002 -0.00040 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00005 0.00008 0.00013 0.00006 -0.00012 0.00014 -0.00002 0.00010 -0.00024 0.00002 -0.00003 0.00009 -0.00004 0.00004 0.00013 0.00030 -0.00002 -0.00009 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00011 0.00004 -0.00005 0.00006 -0.00007 -0.00008 0.00010 -0.00003 -0.00005 0.00003 -0.00002 -0.00004 0.00005 -0.00000 0.00021 -0.00007 -0.00005 -0.00007 0.00015 0.00010 0.00014 0.00009 0.00034 0.00029 0.00002 0.00043 0.00006 0.00047 0.00078 0.00119 -0.00047 -0.00055 -0.00045 -0.00033 -0.00042 -0.00032 -0.00044 -0.00052 -0.00043 -0.00067 -0.00076 -0.00066 -0.00050 -0.00043 -0.00044 -0.00123 -0.00116 -0.00117 -0.00047 -0.00040 -0.00041 -0.00053 -0.00047 -0.00047 -0.00029 0.00043 -0.00014 0.00057 0.00030 0.00030 0.00035 0.00045 0.00044 0.00049 -0.00029 -0.00029 -0.00024 -0.00055 -0.00070 -0.00059 -0.00057 -0.00072 -0.00061 -0.00058 -0.00073 -0.00062 0.00058 0.00062 0.00058 0.00071 0.00076 0.00071 0.00060 0.00065 0.00060 2.83951 3.41754 2.89346 2.06147 3.99486 2.78187 2.07363 2.06819 2.83823 2.06415 2.89875 2.08961 2.08304 2.89717 2.08207 2.07887 2.08284 2.07918 2.07003 2.06946 2.06986 2.08551 2.05732 1.78040 1.71783 1.75676 2.67625 2.07522 1.74527 1.51978 2.02276 1.99966 2.07436 2.03743 1.94533 1.85158 2.02082 2.09893 2.07375 2.09686 1.85378 1.97103 1.90828 1.94189 1.92680 1.86271 1.85446 1.92004 1.96512 1.91367 1.95706 1.85403 1.90051 1.89147 1.96377 1.91706 1.92858 1.86162 1.82707 1.82378 1.79856 1.99477 1.99583 1.99329 -0.67139 -2.97525 2.85393 0.55007 1.22957 -1.07429 -0.08841 2.28577 -2.21194 0.16224 2.23840 -1.67060 -0.42957 -2.51434 1.71468 0.45383 -1.63094 2.59808 2.32436 0.23960 -1.81457 -2.34986 1.84856 -0.20560 -3.13259 1.04810 -1.04015 2.97996 0.87746 -1.21078 -0.98116 -3.08365 1.11129 1.09303 -1.00947 -3.09771 0.41086 -2.55423 2.82251 -0.14258 -0.30299 -2.43603 1.77613 0.68384 -1.44920 2.76296 -2.63660 1.51354 -0.55748 0.60338 -1.46677 2.75217 2.75482 0.68467 -1.37958 -1.46355 2.74948 0.68523 -0.69459 1.37417 -2.85983 1.37974 -2.83467 -0.78550 -2.84843 -0.77967 1.26951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001595 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.965050e-08 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 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 17 2 3 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 1.5026 1.8086 1.5312 1.0909 2.1142 1.4721 1.0973 1.0944 1.5019 1.0923 1.5339 1.1058 1.1023 1.5331 1.1018 1.1001 1.1022 1.1003 1.0954 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 6 6 7 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 18 18 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 17 6 7 17 6 7 17 7 17 17 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 20 19 20 20 119.4938 117.8712 102.0018 98.421 100.6619 153.3302 118.9029 99.9909 87.0909 115.8949 114.574 118.8466 116.7388 111.4565 106.0807 115.7673 120.2609 118.8223 120.141 106.2123 112.9335 109.3369 111.262 110.3962 106.7267 106.2467 110.0081 112.5958 109.6422 112.135 106.2326 108.8853 108.3748 112.5188 109.8378 110.5008 106.6656 104.6807 104.4952 103.0379 114.2961 114.3554 114.2111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 17 17 6 6 7 7 17 17 2 2 2 3 3 3 7 7 7 17 17 17 2 2 2 3 3 3 6 6 6 7 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 8 9 4 10 4 10 4 10 5 15 16 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 18 19 20 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 -38.4762 -170.475 163.5102 31.5114 70.4302 -61.5686 -5.0667 130.9406 -126.7381 9.2691 128.2063 -95.7865 -24.5859 -144.0294 98.27 26.0214 -93.4221 148.8773 133.2014 13.7578 -103.9428 -134.5983 105.9581 -11.7424 -179.4557 60.0765 -59.5707 170.8092 50.3415 -69.3057 -56.1894 -176.6572 63.6957 62.6561 -57.8116 -177.4588 23.5568 -146.3713 161.726 -8.2021 -17.3773 -139.5915 101.7448 39.1555 -83.0586 158.2777 -151.0497 86.7362 -31.9275 34.603 -83.9994 157.7214 157.8726 39.2702 -79.009 -83.8221 157.5755 39.2962 -39.8302 78.6985 -163.8897 79.0129 -162.4583 -45.0466 -163.2377 -44.7089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0132403163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5989,-1.6753,.1277;-1.4121,-.4967,.5697;-.5134,.0575,-.4529;.8506,.5414,-.0703;1.3696,-.4284,.9993;.8399,-1.8144,.6137;-.8966,-2.1738,-.7812;-1.2697,-.1899,1.6021;-2.4638,-.554,.3131;-.8947,.2164,-1.451;.8448,1.5718,.3054;1.5038,.5263,-.946;.9796,-.1461,1.9786;2.4568,-.4145,1.0802;1.4441,-2.229,-.1967;.9247,-2.5013,1.4565;-1.5083,-3.277,1.1986;-.9259,-4.1431,.9083;-2.5334,-3.2761,.849;-1.3755,-2.9584,2.225; 0.000000 1.498582 0.000000 1.829522 1.469908 0.000000 2.655983 2.570465 1.497041 0.000000 2.487975 2.815587 2.427124 1.534205 0.000000 1.525082 2.609583 2.544250 2.453087 1.533108 0.000000 1.078439 2.214252 2.287590 3.306078 3.369341 2.256186 0.000000 2.197761 1.086383 2.203659 2.797699 2.717745 2.840105 3.123223 0.000000 2.183906 1.083998 2.182790 3.511681 3.896372 3.548723 2.505402 1.794391 0.000000 2.481624 2.204458 1.080218 2.249068 3.398117 3.375822 2.482230 3.102760 2.483459 0.000000 3.558045 3.072849 2.170904 1.096742 2.181152 3.400171 4.271076 3.042356 3.932625 2.819234 0.000000 3.228263 3.441924 2.128907 1.092604 2.171047 2.890018 3.616594 3.833779 4.300498 2.470689 1.758754 0.000000 2.873379 2.797933 2.860551 2.164944 1.091210 2.160024 3.904858 2.281013 3.846707 3.925140 2.401798 3.046268 0.000000 3.440165 3.903370 3.375760 2.194856 1.090282 2.188990 4.219639 3.769553 4.981992 4.247152 2.672890 2.428750 1.749619 0.000000 2.141470 3.427286 3.020868 2.836050 2.162929 1.092564 2.413254 3.841624 4.282205 3.608791 3.880329 2.855965 3.047308 2.438933 0.000000 2.183942 3.204013 3.501689 3.405103 2.168930 1.090611 2.903763 3.190473 4.072033 4.376097 4.233391 3.908186 2.413047 2.616050 1.754181 0.000000 2.130545 2.852153 3.851808 4.664210 4.054299 2.827654 2.347508 3.122505 3.018620 4.427298 5.463137 5.304489 4.074454 4.891860 3.429604 2.566683 0.000000 2.608834 3.694163 4.434856 5.104684 4.367721 2.937293 2.594883 4.028269 3.949812 4.957053 6.013182 5.580782 4.555500 5.037311 3.240659 2.533899 1.083280 0.000000 2.612407 3.009966 4.109489 5.183573 4.833817 3.683894 2.559562 3.418853 2.775223 4.491376 5.933740 5.829160 4.838830 5.757100 4.243871 3.595528 1.083060 1.827352 0.000000 2.578371 2.966674 4.124333 4.740507 3.929294 2.968695 3.143550 2.839686 3.258983 4.880945 5.397888 5.521672 3.676506 4.740103 3.787742 2.467883 1.082885 1.827345 1.826214 0.000000 C7H13(2) 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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6691,-.1936,-.4433;.2868,-1.2481,.5504;-.8802,-1.1609,-.3389;-1.9595,-.1603,-.0645;-1.2575,1.1039,.448;.0647,1.2013,-.3219;1.0431,-.5222,-1.4;.1795,-.9079,1.5766;.8758,-2.1563,.4918;-1.0004,-1.9022,-1.1153;-2.6966,-.5209,.6631;-2.5032,.0547,-.9875;-1.054,1.0099,1.5159;-1.8691,1.998,.3242;-.1196,1.5911,-1.3257;.7406,1.9009,.1713;2.6857,.2276,.1002;2.9825,1.0028,-.5958;3.1936,-.7206,-.0261;2.5731,.5523,1.1272; 4.3785010 2.1110536 1.6520657 -10.31490 -10.29818 -10.29742 -10.29186 -10.29127 -10.29003 -10.28085 -0.96027 -0.85191 -0.81247 -0.75352 -0.71092 -0.64712 -0.63276 -0.59562 -0.55033 -0.51042 -0.50968 -0.48449 -0.47602 -0.47362 -0.45240 -0.42251 -0.42028 -0.40668 -0.40485 -0.34216 -0.22138 0.12814 0.14920 0.15949 0.16708 0.18255 0.19965 0.21294 0.21653 0.22127 0.22906 0.23616 0.24623 0.25545 0.27386 0.28481 0.30794 0.33444 0.34592 0.37643 0.38749 0.47760 0.50516 0.52077 0.53112 0.54018 0.55842 0.56949 0.58933 0.62282 0.63393 0.68410 0.69727 0.70953 0.71656 0.72622 0.73413 0.73784 0.74712 0.76068 0.76229 0.77661 0.78289 0.78441 0.78701 0.79342 0.80422 0.80850 0.81572 0.82355 0.82552 0.84897 0.86118 0.89827 0.94556 0.98113 1.01085 1.09341 1.14194 1.17251 1.20492 1.25194 1.31178 1.33983 1.37524 1.41106 1.42237 1.50060 1.53107 1.60393 1.61041 1.62597 1.64370 1.71159 1.71895 1.76753 1.79621 1.80184 1.81841 1.83018 1.83520 1.86151 1.87904 1.89130 1.90327 1.91729 1.92986 1.94109 1.95819 1.96697 1.99273 2.00008 2.01722 2.04520 2.05626 2.06382 2.10226 2.12950 2.16058 2.17365 2.19175 2.19354 2.22563 2.24093 2.28113 2.31610 2.37206 2.37874 2.41123 2.44704 2.47120 2.52379 2.52589 2.53359 2.54408 2.57189 2.64268 2.65369 2.72646 2.75081 2.78056 2.85362 2.87771 2.91505 2.93675 2.93988 2.99078 2.99698 3.02510 3.03853 3.04416 3.09021 3.14160 3.18286 3.19368 3.29496 -10.31649 -10.29695 -10.29229 -10.29191 -10.29088 -10.28987 -10.27113 -0.95448 -0.84958 -0.80786 -0.72877 -0.70740 -0.64155 -0.62719 -0.59330 -0.54685 -0.50734 -0.50588 -0.48159 -0.46899 -0.46557 -0.44815 -0.41950 -0.41679 -0.40471 -0.40037 -0.30227 0.03075 0.13045 0.15109 0.16714 0.18283 0.18534 0.20106 0.21469 0.21734 0.22464 0.22936 0.24109 0.25076 0.25708 0.27584 0.28765 0.30916 0.33508 0.34940 0.37883 0.39227 0.47914 0.50707 0.52233 0.53188 0.54344 0.56968 0.58977 0.60179 0.62492 0.64312 0.69075 0.69964 0.71104 0.71911 0.73027 0.73572 0.74253 0.74951 0.76467 0.76601 0.77859 0.78558 0.78659 0.78952 0.79837 0.80930 0.81505 0.82034 0.82487 0.82873 0.85231 0.86556 0.90269 0.94866 0.98668 1.01350 1.09875 1.14487 1.17372 1.20771 1.25609 1.31965 1.35357 1.38206 1.41426 1.42429 1.50309 1.53266 1.60330 1.61207 1.62742 1.64883 1.71531 1.72077 1.76958 1.79923 1.80518 1.82341 1.83179 1.83888 1.86619 1.88374 1.89481 1.90427 1.91872 1.93182 1.94285 1.96090 1.96852 1.99415 2.00255 2.02115 2.04892 2.06002 2.06573 2.10651 2.13200 2.17790 2.19159 2.19595 2.20902 2.23077 2.24909 2.28279 2.32285 2.37324 2.38147 2.41595 2.45208 2.47766 2.52579 2.53837 2.54906 2.55312 2.57443 2.64550 2.65478 2.72746 2.75255 2.78302 2.85522 2.88273 2.92563 2.93903 2.94575 2.99242 2.99855 3.03700 3.04881 3.05290 3.09183 3.14247 3.18373 3.19473 3.29826 2-A. -0.6475 -0.0501 -0.1397 0.6643 -48.6157 -45.1749 -44.7168 -1.3729 -0.2880 0.3628 -2.4466 0.9942 1.4523 -1.3729 -0.2880 0.3628 -12.8805 -0.5463 0.3574 1.9074 -0.9132 -2.4128 -0.2850 -0.0817 -1.9975 -0.1351 -750.0903 -321.1213 -130.2674 -10.2426 -6.8883 -8.3880 2.7567 -0.2732 0.6658 -168.0124 -138.0902 -75.2394 -1.5153 1.3393 1.0779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5992,-1.6711,.1291;-1.4206,-.4953,.5758;-.513,.0412,-.4513;.8513,.54,-.0701;1.3781,-.427,.9977;.844,-1.8134,.6199;-.8968,-2.181,-.7876;-1.2829,-.183,1.6183;-2.481,-.555,.3131;-.9008,.2184,-1.4564;.841,1.581,.302;1.5057,.5264,-.9566;.9936,-.1397,1.989;2.4749,-.4126,1.0768;1.4491,-2.2367,-.1979;.9337,-2.5056,1.47;-1.5042,-3.2651,1.1867;-.9253,-4.1498,.9021;-2.5411,-3.2724,.8361;-1.3849,-2.9638,2.2324; 0.000000 1.502275 0.000000 1.810062 1.471949 0.000000 2.651959 2.578911 1.501835 0.000000 2.492339 2.831123 2.427961 1.533914 0.000000 1.530982 2.620644 2.535454 2.452548 1.532981 0.000000 1.090312 2.230372 2.279959 3.312769 3.382072 2.268581 0.000000 2.213515 1.096932 2.219551 2.815738 2.743266 2.859838 3.151032 0.000000 2.195662 1.094089 2.193785 3.528465 3.921419 3.568405 2.522882 1.810371 0.000000 2.484989 2.215749 1.091770 2.257231 3.410623 3.388767 2.490847 3.124251 2.495216 0.000000 3.560931 3.082336 2.184436 1.105502 2.191942 3.409271 4.284766 3.058637 3.949413 2.825297 0.000000 3.230870 3.457693 2.136807 1.101968 2.178206 2.897946 3.623593 3.861328 4.321489 2.477082 1.771477 0.000000 2.888141 2.819877 2.873584 2.173023 1.101403 2.167529 3.930589 2.306851 3.879915 3.948084 2.414497 3.063068 0.000000 3.454261 3.928453 3.386521 2.204301 1.099762 2.197919 4.239242 3.803548 5.016415 4.267371 2.691546 2.440436 1.760947 0.000000 2.149924 3.444730 3.017059 2.843232 2.170113 1.101877 2.419491 3.870392 4.305213 3.623983 3.898006 2.865928 3.063913 2.450403 0.000000 2.200924 3.222360 3.502951 3.413934 2.177434 1.099938 2.924497 3.213993 4.099234 4.398819 4.251286 3.925431 2.422977 2.628841 1.766336 0.000000 2.116178 2.837568 3.820595 4.648327 4.049422 2.818254 2.332782 3.120013 3.010357 4.414151 5.455917 5.294209 4.080550 4.897135 3.420010 2.569093 0.000000 2.616766 3.702265 4.423312 5.108398 4.378740 2.944227 2.594597 4.046716 3.961047 4.964274 6.026719 5.588473 4.576494 5.055503 3.241514 2.545859 1.094876 0.000000 2.614358 3.005857 4.092706 5.183056 4.845819 3.692447 2.555636 3.426197 2.767936 4.486840 5.939588 5.832771 4.861764 5.778959 4.250108 3.614382 1.094591 1.839865 0.000000 2.590788 2.973031 4.122198 4.751757 3.948918 2.981869 3.157718 2.849614 3.269218 4.895715 5.416298 5.541397 3.700319 4.768891 3.803500 2.483353 1.094766 1.840499 1.838875 0.000000 C7H13(2) 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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6685,-.1906,-.4404;.3007,-1.2527,.5564;-.8583,-1.1583,-.346;-1.957,-.1732,-.0666;-1.2711,1.0994,.4462;.0553,1.2066,-.3149;1.0528,-.5125,-1.4086;.1908,-.9176,1.5951;.9017,-2.1648,.4919;-.985,-1.9159,-1.1219;-2.6986,-.55,.6615;-2.5057,.0357,-.9992;-1.0723,1.0114,1.5259;-1.8952,1.9961,.32;-.1262,1.5988,-1.3284;.729,1.9192,.1835;2.6702,.2388,.0952;2.98,1.0253,-.6007;3.198,-.7115,-.0339;2.5803,.5656,1.1361; 4.3530019 2.1166774 1.6541127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5988,-1.6712,.1306;-1.4206,-.4951,.5769;-.5129,.039,-.4516;.8509,.54,-.0712;1.3795,-.4259,.9968;.844,-1.8131,.6232;-.8954,-2.182,-.7865;-1.2823,-.1818,1.6194;-2.4814,-.5552,.3143;-.9028,.2188,-1.456;.8392,1.5814,.3006;1.5051,.5272,-.9583;.9978,-.1365,1.989;2.4768,-.4121,1.0734;1.4493,-2.2404,-.1927;.9322,-2.5027,1.476;-1.5044,-3.2652,1.1836;-.928,-4.1511,.8957;-2.5423,-3.2698,.8344;-1.3842,-2.9691,2.2313; 0.000000 1.502590 0.000000 1.808627 1.472082 0.000000 2.651744 2.578985 1.501923 0.000000 2.492871 2.832218 2.427996 1.533929 0.000000 1.531155 2.620613 2.535086 2.453403 1.533094 0.000000 1.090870 2.231663 2.278416 3.312185 3.382141 2.269146 0.000000 2.214057 1.097322 2.220325 2.815927 2.744474 2.859110 3.152607 0.000000 2.196218 1.094443 2.194216 3.528762 3.922827 3.568727 2.524596 1.811223 0.000000 2.486331 2.215963 1.092292 2.257522 3.411823 3.391601 2.492391 3.124521 2.495008 0.000000 3.560294 3.081317 2.184677 1.105778 2.192230 3.409726 4.284068 3.057516 3.948541 2.824281 0.000000 3.231840 3.458517 2.137108 1.102299 2.178660 2.900870 3.623726 3.862168 4.322351 2.478006 1.771842 0.000000 2.891022 2.823331 2.875691 2.173337 1.101787 2.167927 3.933409 2.310267 3.883866 3.950488 2.413871 3.063362 0.000000 3.454491 3.929775 3.386362 2.204515 1.100093 2.198074 4.238354 3.805501 5.017986 4.268173 2.693086 2.440103 1.761186 0.000000 2.150176 3.445989 3.018767 2.846664 2.170734 1.102194 2.419443 3.870836 4.306665 3.629850 3.901466 2.872061 3.064361 2.449822 0.000000 2.201230 3.220938 3.502029 3.414409 2.177716 1.100258 2.926106 3.211072 4.098140 4.401171 4.250820 3.928619 2.422038 2.630314 1.766626 0.000000 2.114198 2.837038 3.817710 4.647743 4.051268 2.817359 2.329321 3.121997 3.009093 4.412260 5.455377 5.294034 4.086359 4.899212 3.415961 2.569777 0.000000 2.616028 3.702798 4.420903 5.109370 4.383069 2.946269 2.590024 4.050297 3.960007 4.962562 6.028098 5.589566 4.584886 5.060098 3.238350 2.552342 1.095407 0.000000 2.613066 3.003942 4.089081 5.181565 4.847066 3.692363 2.554018 3.426354 2.764700 4.483812 5.937433 5.831989 4.866515 5.780577 4.248236 3.615543 1.095105 1.840195 0.000000 2.591212 2.976424 4.123827 4.755098 3.953431 2.981147 3.156854 2.855521 3.271940 4.898036 5.420123 5.544861 3.708969 4.773550 3.799462 2.480690 1.095317 1.840987 1.839237 0.000000 C7H13(2) 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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6689,-.1896,-.4388;.3012,-1.2523,.5579;-.8559,-1.158,-.3472;-1.9568,-.1751,-.0683;-1.2737,1.099,.4446;.0552,1.2075,-.312;1.0539,-.5105,-1.4077;.1895,-.9169,1.5967;.9033,-2.164,.4941;-.9826,-1.9185,-1.1209;-2.6981,-.5535,.6597;-2.5059,.0324,-1.0013;-1.0785,1.013,1.5256;-1.8986,1.995,.3153;-.1226,1.6021,-1.3257;.7276,1.919,.1901;2.6696,.2389,.0934;2.981,1.0227,-.6055;3.1967,-.7127,-.0327;2.5831,.5699,1.134; 4.3536339 2.1166803 1.6538951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5988,-1.6712,.1306;-1.4206,-.4951,.5769;-.5129,.039,-.4516;.8509,.54,-.0712;1.3795,-.4259,.9968;.844,-1.8131,.6232;-.8954,-2.182,-.7865;-1.2823,-.1818,1.6194;-2.4814,-.5552,.3143;-.9028,.2188,-1.456;.8392,1.5814,.3006;1.5051,.5272,-.9583;.9978,-.1365,1.989;2.4768,-.4121,1.0734;1.4493,-2.2404,-.1927;.9322,-2.5027,1.476;-1.5044,-3.2652,1.1836;-.928,-4.1511,.8957;-2.5423,-3.2698,.8344;-1.3842,-2.9691,2.2313; 0.000000 1.502590 0.000000 1.808627 1.472082 0.000000 2.651744 2.578985 1.501923 0.000000 2.492871 2.832218 2.427996 1.533929 0.000000 1.531155 2.620613 2.535086 2.453403 1.533094 0.000000 1.090870 2.231663 2.278416 3.312185 3.382141 2.269146 0.000000 2.214057 1.097322 2.220325 2.815927 2.744474 2.859110 3.152607 0.000000 2.196218 1.094443 2.194216 3.528762 3.922827 3.568727 2.524596 1.811223 0.000000 2.486331 2.215963 1.092292 2.257522 3.411823 3.391601 2.492391 3.124521 2.495008 0.000000 3.560294 3.081317 2.184677 1.105778 2.192230 3.409726 4.284068 3.057516 3.948541 2.824281 0.000000 3.231840 3.458517 2.137108 1.102299 2.178660 2.900870 3.623726 3.862168 4.322351 2.478006 1.771842 0.000000 2.891022 2.823331 2.875691 2.173337 1.101787 2.167927 3.933409 2.310267 3.883866 3.950488 2.413871 3.063362 0.000000 3.454491 3.929775 3.386362 2.204515 1.100093 2.198074 4.238354 3.805501 5.017986 4.268173 2.693086 2.440103 1.761186 0.000000 2.150176 3.445989 3.018767 2.846664 2.170734 1.102194 2.419443 3.870836 4.306665 3.629850 3.901466 2.872061 3.064361 2.449822 0.000000 2.201230 3.220938 3.502029 3.414409 2.177716 1.100258 2.926106 3.211072 4.098140 4.401171 4.250820 3.928619 2.422038 2.630314 1.766626 0.000000 2.114198 2.837038 3.817710 4.647743 4.051268 2.817359 2.329321 3.121997 3.009093 4.412260 5.455377 5.294034 4.086359 4.899212 3.415961 2.569777 0.000000 2.616028 3.702798 4.420903 5.109370 4.383069 2.946269 2.590024 4.050297 3.960007 4.962562 6.028098 5.589566 4.584886 5.060098 3.238350 2.552342 1.095407 0.000000 2.613066 3.003942 4.089081 5.181565 4.847066 3.692363 2.554018 3.426354 2.764700 4.483812 5.937433 5.831989 4.866515 5.780577 4.248236 3.615543 1.095105 1.840195 0.000000 2.591212 2.976424 4.123827 4.755098 3.953431 2.981147 3.156854 2.855521 3.271940 4.898036 5.420123 5.544861 3.708969 4.773550 3.799462 2.480690 1.095317 1.840987 1.839237 0.000000 C7H13(2) 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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6689,-.1896,-.4388;.3012,-1.2523,.5579;-.8559,-1.158,-.3472;-1.9568,-.1751,-.0683;-1.2737,1.099,.4446;.0552,1.2075,-.312;1.0539,-.5105,-1.4077;.1895,-.9169,1.5967;.9033,-2.164,.4941;-.9826,-1.9185,-1.1209;-2.6981,-.5535,.6597;-2.5059,.0324,-1.0013;-1.0785,1.013,1.5256;-1.8986,1.995,.3153;-.1226,1.6021,-1.3257;.7276,1.919,.1901;2.6696,.2389,.0934;2.981,1.0227,-.6055;3.1967,-.7127,-.0327;2.5831,.5699,1.134; 4.3536339 2.1166803 1.6538951 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 1 0.7886 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. 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. 5926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=365292874. 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.18D-14 1.59D-09 XBig12= 2.27D-01 2.54D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.18D-14 1.59D-09 XBig12= 1.30D-02 2.78D-02. 57 vectors produced by pass 2 Test12= 1.18D-14 1.59D-09 XBig12= 4.18D-04 3.38D-03. 57 vectors produced by pass 3 Test12= 1.18D-14 1.59D-09 XBig12= 8.29D-06 3.46D-04. 57 vectors produced by pass 4 Test12= 1.18D-14 1.59D-09 XBig12= 1.09D-07 3.10D-05. 57 vectors produced by pass 5 Test12= 1.18D-14 1.59D-09 XBig12= 1.12D-09 4.42D-06. 57 vectors produced by pass 6 Test12= 1.18D-14 1.59D-09 XBig12= 8.99D-12 2.57D-07. 22 vectors produced by pass 7 Test12= 1.18D-14 1.59D-09 XBig12= 5.25D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 421 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 108.328 11.641 80.133 3.145 1.439 74.042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.07690 0.01272 0.11919 -0.01807 0.00723 0.02024 0.01380 0.00124 0.00009 -0.00602 0.01209 0.00171 -0.00010 -0.00032 -0.00086 -0.00314 0.31698 -0.00774 -0.00853 -0.00792 86.45250 14.29516 133.99024 -20.31433 8.13166 22.75069 61.67653 5.54293 0.38507 -26.91275 54.02877 7.63146 -0.43099 -1.44498 -3.84721 -14.03814 356.35090 -34.57785 -38.11065 -35.38596 30.84840 5.10087 47.81105 -7.24866 2.90158 8.11801 22.00772 1.97785 0.13740 -9.60314 19.27881 2.72310 -0.15379 -0.51561 -1.37278 -5.00916 127.15486 -12.33824 -13.59883 -12.62659 28.83745 4.76835 44.69433 -6.77613 2.71243 7.58881 20.57307 1.84892 0.12844 -8.97713 18.02206 2.54558 -0.14376 -0.48199 -1.28329 -4.68262 118.86586 -11.53393 -12.71234 -11.80349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.143005 -0.002917 0.013391 0.004625 -0.003492 0.010905 0.003260 -0.001040 0.002365 -0.022613 0.004164 0.004881 -0.000459 -0.000185 0.000338 0.003137 0.610939 -0.003876 0.011693 -0.007469 0.079848 0.013371 0.033295 -0.001886 0.012085 0.003316 -0.004224 -0.004934 0.003756 0.011999 -0.001791 -0.000280 0.000244 0.002773 0.001371 0.003888 -0.322579 0.004856 0.033305 -0.038952 0.063157 -0.010454 -0.046685 -0.002739 -0.008592 -0.014220 0.000964 0.005975 -0.006121 0.010614 -0.002373 -0.004601 0.000215 -0.002589 -0.001709 -0.007026 -0.288360 -0.000980 -0.044998 0.046421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.081281 0.039077 0.295659 -0.004497 0.006602 -0.009727 0.008574 0.003393 -0.001122 0.017030 -0.003120 -0.005859 -0.000618 -0.001982 -0.000247 -0.005957 0.225792 0.026669 -0.031958 0.005138 -0.086723 -0.025654 -0.252173 -0.004456 0.004936 0.003625 0.007437 0.000048 0.001358 -0.005706 -0.004491 0.002461 -0.000915 -0.000128 0.001985 0.000224 0.292416 -0.004192 0.005925 -0.002424 -0.040695 -0.034822 -0.259566 0.002669 0.007725 -0.001244 -0.006219 0.000484 -0.004229 0.025189 0.001090 -0.002377 0.003424 0.000956 -0.003118 0.001606 0.067377 -0.046501 0.013804 0.031384 0.8913 0.304 0.3363 -0.4443 0.4375 0.7818 -0.0905 0.8462 -0.525 -0.2035 0.0897 0.1138 -27.302 12.032 15.27 -9.742 4.293 5.449 -9.107 4.013 5.094 1 C 13 -0.4073 0.7177 0.5648 0.7319 -0.1134 0.6719 0.5463 0.687 -0.4791 -0.0362 -0.0325 0.0687 -4.858 -4.364 9.223 -1.734 -1.557 3.291 -1.621 -1.456 3.076 2 C 13 0.7793 -0.6001 0.1804 0.2039 0.5152 0.8325 0.5925 0.612 -0.5239 -0.2726 -0.2691 0.5417 -36.586 -36.11 72.696 -13.055 -12.885 25.94 -12.204 -12.045 24.249 3 C 13 0.1829 -0.4634 0.8671 0.5545 0.7769 0.2982 0.8118 -0.4263 -0.3991 -0.0051 -0.0041 0.0092 -0.685 -0.546 1.231 -0.244 -0.195 0.439 -0.229 -0.182 0.411 4 C 13 -0.3724 -0.1878 0.9089 0.8591 -0.4403 0.261 0.3512 0.878 0.3253 -0.0122 -0.0054 0.0176 -1.639 -0.721 2.36 -0.585 -0.257 0.842 -0.547 -0.241 0.787 5 C 13 -0.1434 -0.0091 0.9896 0.5492 0.8312 0.0872 0.8233 -0.556 0.1142 -0.0147 -0.0032 0.018 -1.977 -0.435 2.412 -0.705 -0.155 0.861 -0.66 -0.145 0.805 6 C 13 -0.5213 0.6891 0.5033 -0.1745 -0.6635 0.7276 0.8353 0.2915 0.4661 -0.0153 0.0049 0.0104 -8.139 2.589 5.55 -2.904 0.924 1.98 -2.715 0.863 1.851 7 H 1 -0.4999 0.8655 -0.0307 0.8654 0.4979 -0.0558 0.033 0.0544 0.998 -0.0069 9.0E-4 0.006 -3.688 0.485 3.203 -1.316 0.173 1.143 -1.23 0.162 1.068 8 H 1 -0.0886 0.3357 0.9378 0.9148 0.3999 -0.0568 -0.3941 0.8529 -0.3425 -0.0078 0.0018 0.006 -4.142 0.955 3.187 -1.478 0.341 1.137 -1.382 0.319 1.063 9 H 1 0.7996 -0.4794 0.3616 -0.5823 -0.4719 0.662 0.1467 0.7399 0.6565 -0.0354 -0.0023 0.0377 -18.889 -1.24 20.129 -6.74 -0.442 7.183 -6.301 -0.414 6.714 10 H 1 0.4981 0.2154 0.8399 0.1872 0.9191 -0.3467 0.8467 -0.3299 -0.4175 -0.0048 -0.0028 0.0076 -2.538 -1.514 4.052 -0.906 -0.54 1.446 -0.847 -0.505 1.352 11 H 1 0.028 0.4296 0.9026 0.5877 0.7233 -0.3625 0.8086 -0.5406 0.2322 -0.0057 -0.0038 0.0095 -3.018 -2.053 5.071 -1.077 -0.733 1.81 -1.007 -0.685 1.692 12 H 1 0.0821 -0.694 0.7153 0.9672 0.2286 0.1108 -0.2404 0.6827 0.69 -0.0032 -7.0E-4 0.0039 -1.714 -0.379 2.092 -0.611 -0.135 0.747 -0.572 -0.126 0.698 13 H 1 -0.1103 -0.2068 0.9721 0.8931 0.4086 0.1882 -0.4362 0.889 0.1397 -0.0028 -0.0011 0.0039 -1.482 -0.597 2.079 -0.529 -0.213 0.742 -0.494 -0.199 0.693 14 H 1 -0.3374 0.448 0.8279 0.8657 0.4932 0.0859 -0.3698 0.7457 -0.5542 -0.0042 4.0E-4 0.0038 -2.244 0.211 2.033 -0.801 0.075 0.725 -0.748 0.07 0.678 15 H 1 -0.1399 -0.2113 0.9674 0.7212 0.6477 0.2458 -0.6784 0.732 0.0618 -0.0074 -0.0021 0.0095 -3.953 -1.14 5.093 -1.411 -0.407 1.817 -1.319 -0.38 1.699 16 H 1 -0.177 -0.3946 0.9017 -0.3032 0.8934 0.3315 0.9364 0.2147 0.2778 -0.3753 -0.3742 0.7494 -50.355 -50.214 100.569 -17.968 -17.918 35.886 -16.797 -16.75 33.546 17 C 13 -0.3442 0.6972 0.6288 0.8691 -0.0168 0.4943 0.3552 0.7166 -0.6002 -0.0502 -0.0068 0.057 -26.809 -3.615 30.424 -9.566 -1.29 10.856 -8.943 -1.206 10.148 18 H 1 -0.2158 -0.24 0.9465 0.7934 0.5219 0.3133 -0.5692 0.8185 0.0778 -0.0498 -0.007 0.0568 -26.597 -3.73 30.328 -9.491 -1.331 10.822 -8.872 -1.244 10.116 19 H 1 -2.54760529e-01 -1.97187875e-02 -5.49641930e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 -0.000278633 0.002131150 0.006966819 0.003921195 -0.000701734 -0.003447739 0.001712488 -0.003596492 0.005680464 -0.001753574 -0.003874513 0.003715713 -0.003486448 -0.002079385 -0.007073086 -0.002072262 0.005940175 0.000787700 -0.002042386 -0.004109709 -0.007498081 0.000353852 0.002180434 0.007166650 -0.007111930 -0.000379160 -0.001631564 -0.002834295 0.002026314 -0.007706467 0.000162739 0.005760445 0.001792393 0.003722625 -0.000008183 -0.005144744 -0.002003058 0.001760210 0.006251839 0.006490445 0.000205738 0.000894493 0.003485829 -0.002523981 -0.004588239 0.001108037 -0.004132726 0.004872882 0.003735712 0.006686016 -0.005012758 0.003893963 -0.006711724 -0.001813007 -0.007635454 -0.000409737 -0.002200156 0.000631155 0.001836863 0.007986890 0.007986890 0.004186840 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.7846 open 1 1 1 -274.151799409400 -274.151812701410 -0.000013292010 -274.151813594703 -0.000000893294 -274.151813653956 -0.000000059253 -274.151813671397 -0.000000017441 -274.151813673740 -0.000000002342 -274.151813674454 -0.000000000714 -274.151813674528 -0.000000000074 -274.151813674536 -0.000000000008 -274.151813674541 -0.000000000005 -274.151813674544 -0.000000000003 -274.151813675 11 0.7844 2.706360926935e+02 -1.264821366966e+03 4.038167963545e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422392 LenY= 2147393051 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. Fock matrices will be formed incrementally for 20 cycles. 0.7844 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.07364 0.01619 0.12740 -0.01669 0.00659 0.02106 0.01498 0.00121 -0.00003 -0.00556 0.01154 0.00158 -0.00007 -0.00032 -0.00084 -0.00290 0.34742 -0.00745 -0.00841 -0.00761 82.78096 18.20143 143.22294 -18.76754 7.40321 23.67008 66.97861 5.38677 -0.12847 -24.84106 51.60076 7.04597 -0.29753 -1.41254 -3.75286 -12.97892 390.56894 -33.28559 -37.60315 -34.03454 29.53831 6.49472 51.10551 -6.69672 2.64165 8.44607 23.89963 1.92213 -0.04584 -8.86391 18.41243 2.51418 -0.10617 -0.50403 -1.33911 -4.63120 139.36471 -11.87713 -13.41774 -12.14437 27.61276 6.07134 47.77403 -6.26018 2.46944 7.89549 22.34166 1.79683 -0.04285 -8.28609 17.21216 2.35028 -0.09925 -0.47117 -1.25182 -4.32930 130.27978 -11.10288 -12.54306 -11.35270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.130049 -0.003871 0.015237 0.005158 -0.003013 0.011208 0.002885 -0.001468 0.001699 -0.021074 0.004151 0.005101 -0.000312 -0.000053 0.000280 0.002856 0.610877 -0.003577 0.012404 -0.008208 0.072385 0.015874 0.032061 -0.002088 0.011195 0.003666 -0.004774 -0.004904 0.004526 0.012184 -0.001851 -0.000584 0.000110 0.002577 0.001465 0.004284 -0.320213 0.005024 0.031672 -0.037799 0.057665 -0.012002 -0.047298 -0.003070 -0.008182 -0.014874 0.001889 0.006372 -0.006225 0.008890 -0.002300 -0.004517 0.000203 -0.002524 -0.001745 -0.007140 -0.290663 -0.001447 -0.044076 0.046007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.077263 0.041907 0.285472 -0.004794 0.005581 -0.011164 0.008467 0.003366 -0.001121 0.016212 -0.002773 -0.005592 -0.000762 -0.002049 -0.000599 -0.006073 0.224372 0.026727 -0.032472 0.005521 -0.079818 -0.026971 -0.241678 -0.004217 0.004360 0.003880 0.007401 -0.000564 0.001166 -0.004858 -0.004256 0.002434 -0.001166 -0.000196 0.002121 0.000109 0.283742 -0.005267 0.005176 -0.000668 -0.038292 -0.036885 -0.248216 0.003138 0.007376 -0.001292 -0.005026 0.000200 -0.004391 0.024266 0.000929 -0.002292 0.003302 0.000919 -0.003240 0.001901 0.065235 -0.045404 0.013137 0.030871 0.8876 0.3134 0.3376 -0.4479 0.4157 0.7916 -0.1077 0.8538 -0.5093 -0.1877 0.0827 0.105 -25.187 11.1 14.087 -8.987 3.961 5.026 -8.401 3.703 4.699 1 C 13 -0.4286 0.711 0.5574 0.7231 -0.0999 0.6834 0.5416 0.6961 -0.4713 -0.0383 -0.0351 0.0735 -5.141 -4.717 9.858 -1.834 -1.683 3.517 -1.715 -1.573 3.288 2 C 13 0.7559 -0.6464 0.1037 0.2732 0.4554 0.8474 0.5949 0.6122 -0.5208 -0.262 -0.2586 0.5206 -35.157 -34.701 69.858 -12.545 -12.382 24.927 -11.727 -11.575 23.302 3 C 13 0.0194 -0.6351 0.7722 0.5757 0.6385 0.5107 0.8174 -0.4346 -0.378 -0.0058 -0.0039 0.0097 -0.773 -0.523 1.296 -0.276 -0.187 0.462 -0.258 -0.175 0.432 4 C 13 -0.3292 -0.2177 0.9188 0.8833 -0.415 0.2181 0.3339 0.8834 0.3289 -0.0115 -0.0046 0.0161 -1.542 -0.612 2.154 -0.55 -0.218 0.769 -0.514 -0.204 0.718 5 C 13 -0.1534 -0.0228 0.9879 0.5652 0.818 0.1066 0.8105 -0.5748 0.1126 -0.0154 -0.0042 0.0197 -2.073 -0.566 2.639 -0.74 -0.202 0.942 -0.691 -0.189 0.88 6 C 13 -0.539 0.7059 0.4596 -0.2484 -0.6546 0.714 0.8048 0.2707 0.5282 -0.0145 0.0039 0.0106 -7.743 2.092 5.65 -2.763 0.747 2.016 -2.583 0.698 1.885 7 H 1 -0.5234 0.8514 -0.0348 0.849 0.5245 0.0644 -0.0731 -0.0041 0.9973 -0.007 6.0E-4 0.0064 -3.725 0.303 3.422 -1.329 0.108 1.221 -1.243 0.101 1.141 8 H 1 -0.0766 0.3273 0.9418 0.9542 0.298 -0.0259 -0.2891 0.8967 -0.3352 -0.0078 0.0013 0.0065 -4.186 0.703 3.483 -1.494 0.251 1.243 -1.396 0.234 1.162 9 H 1 0.7944 -0.4818 0.3698 -0.5863 -0.4494 0.674 0.1586 0.7523 0.6395 -0.0332 -0.0031 0.0362 -17.697 -1.634 19.331 -6.315 -0.583 6.898 -5.903 -0.545 6.448 10 H 1 0.4849 0.2097 0.8491 0.1724 0.9288 -0.3279 0.8574 -0.3054 -0.4142 -0.0045 -0.0027 0.0072 -2.402 -1.437 3.839 -0.857 -0.513 1.37 -0.801 -0.479 1.28 11 H 1 0.0273 0.4424 0.8964 0.5672 0.7315 -0.3783 0.8231 -0.5188 0.2309 -0.0056 -0.0037 0.0093 -2.974 -1.992 4.966 -1.061 -0.711 1.772 -0.992 -0.665 1.657 12 H 1 0.1062 -0.6925 0.7135 0.9451 0.2933 0.1439 -0.309 0.6591 0.6857 -0.0032 -7.0E-4 0.0039 -1.694 -0.388 2.082 -0.605 -0.138 0.743 -0.565 -0.129 0.694 13 H 1 -0.0849 -0.2029 0.9755 0.8796 0.4447 0.169 -0.4681 0.8724 0.1407 -0.0027 -0.0011 0.0038 -1.44 -0.601 2.041 -0.514 -0.215 0.728 -0.48 -0.201 0.681 14 H 1 -0.3316 0.437 0.8361 0.8514 0.5205 0.0656 -0.4065 0.7336 -0.5446 -0.0043 1.0E-4 0.0042 -2.283 0.041 2.242 -0.815 0.015 0.8 -0.762 0.014 0.748 15 H 1 -0.1415 -0.2264 0.9637 0.7415 0.6207 0.2547 -0.6559 0.7506 0.08 -0.0076 -0.0022 0.0098 -4.056 -1.169 5.225 -1.447 -0.417 1.865 -1.353 -0.39 1.743 16 H 1 -0.1837 -0.3542 0.9169 -0.2926 0.9102 0.293 0.9384 0.2144 0.2709 -0.3727 -0.3713 0.744 -50.014 -49.829 99.844 -17.846 -17.78 35.627 -16.683 -16.621 33.304 17 C 13 -0.3385 0.6985 0.6305 0.8652 -0.0323 0.5003 0.3699 0.7149 -0.5934 -0.0489 -0.0076 0.0565 -26.099 -4.067 30.166 -9.313 -1.451 10.764 -8.706 -1.356 10.062 18 H 1 -0.2082 -0.2396 0.9483 0.7832 0.5398 0.3084 -0.5858 0.807 0.0753 -0.0485 -0.0079 0.0565 -25.894 -4.236 30.13 -9.24 -1.511 10.751 -8.637 -1.413 10.05 19 H 1 PT2642.600S Tue Apr 23 17:12:39 2024 -10.31751 -10.30042 -10.30007 -10.29423 -10.29401 -10.29232 -10.28398 -0.96013 -0.85148 -0.81014 -0.75094 -0.70875 -0.64445 -0.63104 -0.59377 -0.54845 -0.51047 -0.50735 -0.48280 -0.47353 -0.47059 -0.44959 -0.42159 -0.41845 -0.40611 -0.40288 -0.34520 -0.22130 0.12623 0.14763 0.16095 0.16826 0.18075 0.19733 0.21003 0.21435 0.21969 0.22699 0.23373 0.24292 0.25259 0.27187 0.28275 0.30697 0.33318 0.34439 0.37597 0.38464 0.47593 0.50302 0.51975 0.52999 0.53894 0.55807 0.56977 0.58734 0.62176 0.63191 0.68157 0.69747 0.70566 0.71013 0.72061 0.72849 0.73242 0.74465 0.75602 0.75758 0.77234 0.77668 0.77998 0.78388 0.78727 0.79891 0.80389 0.81082 0.81960 0.82243 0.84567 0.85987 0.89561 0.94562 0.97726 1.01064 1.09412 1.14019 1.17013 1.20162 1.25173 1.31117 1.33792 1.37482 1.40931 1.42110 1.50034 1.52955 1.60090 1.60952 1.62386 1.63869 1.70697 1.71364 1.76275 1.78736 1.79685 1.81489 1.82864 1.83362 1.85690 1.87467 1.88587 1.90006 1.91096 1.92653 1.92878 1.94829 1.95993 1.98529 1.99689 2.01250 2.03222 2.04247 2.05907 2.08440 2.11593 2.14200 2.15616 2.17579 2.18576 2.22103 2.23460 2.26811 2.30741 2.36102 2.36902 2.39622 2.44151 2.46468 2.50621 2.51448 2.52303 2.53248 2.55618 2.62930 2.63734 2.70723 2.73639 2.76329 2.83465 2.86009 2.88928 2.92003 2.92891 2.97451 2.97995 3.00592 3.02034 3.02921 3.07326 3.12400 3.16328 3.17361 3.27612 -10.31901 -10.29981 -10.29463 -10.29399 -10.29360 -10.29217 -10.27405 -0.95419 -0.84912 -0.80547 -0.72638 -0.70513 -0.63906 -0.62522 -0.59132 -0.54502 -0.50685 -0.50404 -0.48036 -0.46621 -0.46242 -0.44510 -0.41857 -0.41464 -0.40401 -0.39811 -0.30600 0.03116 0.12835 0.14925 0.16568 0.18166 0.18781 0.19893 0.21182 0.21549 0.22344 0.22741 0.23916 0.24773 0.25410 0.27395 0.28579 0.30821 0.33389 0.34780 0.37837 0.38967 0.47754 0.50501 0.52140 0.53080 0.54228 0.57014 0.58884 0.60023 0.62380 0.64062 0.68843 0.69979 0.70714 0.71261 0.72504 0.73009 0.73700 0.74657 0.76023 0.76110 0.77455 0.77964 0.78262 0.78618 0.79183 0.80429 0.81064 0.81498 0.82051 0.82655 0.84889 0.86428 0.89981 0.94860 0.98256 1.01346 1.09901 1.14309 1.17166 1.20434 1.25667 1.31924 1.35123 1.38142 1.41256 1.42274 1.50285 1.53117 1.60019 1.61123 1.62502 1.64392 1.71162 1.71503 1.76517 1.78919 1.80132 1.81959 1.83055 1.83687 1.86153 1.87899 1.88970 1.90108 1.91221 1.92803 1.93087 1.95122 1.96137 1.98672 1.99923 2.01632 2.03708 2.04558 2.06104 2.08982 2.11942 2.16006 2.17148 2.17976 2.19769 2.22731 2.24159 2.27034 2.31415 2.36245 2.37234 2.40045 2.44619 2.47172 2.50788 2.52455 2.53968 2.54394 2.55893 2.63205 2.63859 2.70813 2.73811 2.76593 2.83579 2.87049 2.89846 2.92129 2.93331 2.97620 2.98177 3.01948 3.03284 3.03522 3.07499 3.12481 3.16426 3.17467 3.27942 2-A. -2.50277293e-01 -2.87336168e-02 -5.41700160e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6361 -0.0730 -0.1377 0.6550 -48.6528 -45.2600 -44.8222 -1.3551 -0.2750 0.3606 -2.4078 0.9850 1.4228 -1.3551 -0.2750 0.3606 -12.6574 -0.6735 0.3861 1.8055 -1.0124 -2.3129 -0.2783 -0.0907 -1.9891 -0.1088 -749.4464 -323.7448 -131.5373 -9.9792 -6.3903 -8.2978 2.8453 -0.2460 0.6341 -168.4071 -138.4423 -75.9388 -1.4828 1.3584 1.1362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -274.1518137 0.784377 0. 0.750223 7.473E-9 8.864E-6 0.7117703,-1.5532819,0.8415116,-0.6951938,0.5781847,0.9630171 C01 [X(C7H13)] 0.1308073 0.1919987 -0.1114661 0.000004384 0.000011638 0.000011758 -0.000009863 0.000010308 0.000016151 0.000014549 -0.000039941 -0.000027540 -0.000003734 0.000015260 0.000006176 0.000002142 -0.000003413 -0.000003038 -0.000003833 0.000002364 0.000008772 0.000002448 -0.000008773 -0.000000818 -0.000007357 -0.000001384 -0.000005270 0.000005118 -0.000003701 -0.000004134 -0.000009655 0.000010855 0.000003028 -0.000003370 -0.000002439 -0.000005511 -0.000001966 0.000001301 0.000001168 0.000013867 0.000002953 -0.000001267 -0.000003652 0.000001228 0.000000092 -0.000000537 -0.000001285 0.000005517 -0.000000335 0.000003184 -0.000002735 0.000002762 0.000006556 -0.000011182 -0.000001658 -0.000001544 0.000001841 0.000001409 -0.000001924 0.000003920 -0.000000718 -0.000001242 0.000003072 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5988,-1.6712,.1306;-1.4206,-.4951,.5769;-.5129,.039,-.4516;.8509,.54,-.0712;1.3795,-.4259,.9968;.844,-1.8131,.6232;-.8954,-2.182,-.7865;-1.2823,-.1818,1.6194;-2.4814,-.5552,.3143;-.9028,.2188,-1.456;.8392,1.5814,.3006;1.5051,.5272,-.9583;.9978,-.1365,1.989;2.4768,-.4121,1.0734;1.4493,-2.2404,-.1927;.9322,-2.5027,1.476;-1.5044,-3.2652,1.1836;-.928,-4.1511,.8957;-2.5423,-3.2698,.8344;-1.3842,-2.9691,2.2313; Gaussian 16 GINC-N1917 HUILINGS Title Card Required ES64L-G16RevA.03 54 C1[X(C7H13)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5988,-1.6712,.1306;-1.4206,-.4951,.5769;-.5129,.039,-.4516;.8509,.54,-.0712;1.3795,-.4259,.9968;.844,-1.8131,.6232;-.8954,-2.182,-.7865;-1.2823,-.1818,1.6194;-2.4814,-.5552,.3143;-.9028,.2188,-1.456;.8392,1.5814,.3006;1.5051,.5272,-.9583;.9978,-.1365,1.989;2.4768,-.4121,1.0734;1.4493,-2.2404,-.1927;.9322,-2.5027,1.476;-1.5044,-3.2652,1.1836;-.928,-4.1511,.8957;-2.5423,-3.2698,.8344;-1.3842,-2.9691,2.2313; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "/work/2940554.1.pod_smp.q/Gau-23573.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 17 2 3 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 1.5026 1.8086 1.5312 1.0909 2.1142 1.4721 1.0973 1.0944 1.5019 1.0923 1.5339 1.1058 1.1023 1.5331 1.1018 1.1001 1.1022 1.1003 1.0954 1.0951 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 3 3 3 6 6 7 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 18 18 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 17 6 7 17 6 7 17 7 17 17 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 20 19 20 20 119.4938 117.8712 102.0018 98.421 100.6619 153.3302 118.9029 99.9909 87.0909 115.8949 114.574 118.8466 116.7388 111.4565 106.0807 115.7673 120.2609 118.8223 120.141 106.2123 112.9335 109.3369 111.262 110.3962 106.7267 106.2467 110.0081 112.5958 109.6422 112.135 106.2326 108.8853 108.3748 112.5188 109.8378 110.5008 106.6656 104.6807 104.4952 103.0379 114.2961 114.3554 114.2111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 7 7 17 17 6 6 7 7 17 17 2 2 2 3 3 3 7 7 7 17 17 17 2 2 2 3 3 3 6 6 6 7 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 9 8 9 8 9 4 10 4 10 4 10 5 15 16 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 18 19 20 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 16 -38.4762 -170.475 163.5102 31.5114 70.4302 -61.5686 -5.0667 130.9406 -126.7381 9.2691 128.2063 -95.7865 -24.5859 -144.0294 98.27 26.0214 -93.4221 148.8773 133.2014 13.7578 -103.9428 -134.5983 105.9581 -11.7424 -179.4557 60.0765 -59.5707 170.8092 50.3415 -69.3057 -56.1894 -176.6572 63.6957 62.6561 -57.8116 -177.4588 23.5568 -146.3713 161.726 -8.2021 -17.3773 -139.5915 101.7448 39.1555 -83.0586 158.2777 -151.0497 86.7362 -31.9275 34.603 -83.9994 157.7214 157.8726 39.2702 -79.009 -83.8221 157.5755 39.2962 -39.8302 78.6985 -163.8897 79.0129 -162.4583 -45.0466 -163.2377 -44.7089 72.7029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.09717 0.00119 0.00212 0.00368 0.00753 0.00935 0.01699 0.01892 0.02492 0.02679 0.02979 0.03166 0.03254 0.03504 0.03707 0.03862 0.04005 0.04118 0.04203 0.04651 0.05200 0.05722 0.06111 0.06359 0.06527 0.06604 0.06760 0.07062 0.07525 0.08814 0.09417 0.09563 0.12317 0.12728 0.21277 0.23590 0.25156 0.25546 0.27678 0.28698 0.32049 0.33007 0.33586 0.33769 0.34000 0.34188 0.34458 0.34838 0.35517 0.35751 0.35986 0.35999 0.36197 0.36332 R5 R2 D1 D4 D13 1 0.71291 -0.46337 0.15643 -0.13809 -0.13572 D15 D14 D37 D20 D21 Angle between quadratic step and forces= 59.60 degrees. 1 2 0.00039009 0.00000014 0.00000010 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.83948 3.41781 2.89346 2.06145 3.99526 2.78183 2.07364 2.06820 2.83822 2.06413 2.89871 2.08962 2.08304 2.89713 2.08208 2.07887 2.08285 2.07919 2.07002 2.06945 2.06985 2.08556 2.05724 1.78027 1.71777 1.75688 2.67612 2.07525 1.74517 1.52002 2.02275 1.99969 2.07426 2.03748 1.94528 1.85146 2.02052 2.09895 2.07384 2.09686 1.85375 1.97106 1.90829 1.94189 1.92678 1.86273 1.85436 1.92000 1.96517 1.91362 1.95712 1.85411 1.90041 1.89150 1.96382 1.91703 1.92860 1.86167 1.82702 1.82379 1.79835 1.99484 1.99588 1.99336 -0.67154 -2.97535 2.85379 0.54998 1.22924 -1.07457 -0.08843 2.28534 -2.21200 0.16178 2.23762 -1.67179 -0.42910 -2.51379 1.71513 0.45416 -1.63052 2.59840 2.32480 0.24012 -1.81414 -2.34918 1.84932 -0.20494 -3.13209 1.04853 -1.03970 2.98118 0.87862 -1.20961 -0.98069 -3.08325 1.11170 1.09356 -1.00900 -3.09724 0.41114 -2.55466 2.82265 -0.14315 -0.30329 -2.43633 1.77578 0.68339 -1.44965 2.76247 -2.63631 1.51383 -0.55724 0.60394 -1.46607 2.75276 2.75540 0.68539 -1.37897 -1.46297 2.75021 0.68585 -0.69517 1.37355 -2.86041 1.37904 -2.83543 -0.78621 -2.84903 -0.78032 1.26890 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00027 -0.00001 0.00002 -0.00041 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00008 0.00014 0.00007 -0.00012 0.00014 -0.00003 0.00010 -0.00025 0.00002 -0.00003 0.00010 -0.00005 0.00004 0.00013 0.00031 -0.00002 -0.00010 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00011 0.00004 -0.00005 0.00006 -0.00007 -0.00009 0.00011 -0.00003 -0.00005 0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00021 -0.00008 -0.00005 -0.00007 0.00015 0.00010 0.00014 0.00009 0.00034 0.00029 0.00003 0.00044 0.00007 0.00048 0.00081 0.00122 -0.00050 -0.00058 -0.00048 -0.00036 -0.00044 -0.00034 -0.00047 -0.00055 -0.00045 -0.00071 -0.00079 -0.00069 -0.00048 -0.00042 -0.00043 -0.00123 -0.00117 -0.00117 -0.00045 -0.00038 -0.00039 -0.00051 -0.00045 -0.00046 -0.00029 0.00044 -0.00014 0.00059 0.00032 0.00031 0.00036 0.00046 0.00046 0.00051 -0.00029 -0.00029 -0.00024 -0.00058 -0.00075 -0.00063 -0.00060 -0.00076 -0.00065 -0.00061 -0.00077 -0.00066 0.00061 0.00066 0.00061 0.00076 0.00081 0.00076 0.00064 0.00069 0.00065 0.00002 -0.00027 -0.00001 0.00002 -0.00041 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00008 0.00014 0.00007 -0.00012 0.00014 -0.00003 0.00010 -0.00025 0.00002 -0.00003 0.00010 -0.00005 0.00004 0.00013 0.00031 -0.00002 -0.00010 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00011 0.00004 -0.00005 0.00006 -0.00007 -0.00009 0.00011 -0.00003 -0.00005 0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00021 -0.00008 -0.00005 -0.00007 0.00015 0.00010 0.00014 0.00009 0.00034 0.00029 0.00003 0.00044 0.00007 0.00048 0.00081 0.00122 -0.00050 -0.00058 -0.00048 -0.00036 -0.00044 -0.00034 -0.00047 -0.00055 -0.00045 -0.00071 -0.00079 -0.00069 -0.00048 -0.00042 -0.00043 -0.00123 -0.00117 -0.00117 -0.00045 -0.00038 -0.00039 -0.00051 -0.00045 -0.00046 -0.00029 0.00044 -0.00014 0.00059 0.00032 0.00031 0.00036 0.00046 0.00046 0.00051 -0.00029 -0.00029 -0.00024 -0.00058 -0.00075 -0.00063 -0.00060 -0.00076 -0.00065 -0.00061 -0.00077 -0.00066 0.00061 0.00066 0.00061 0.00076 0.00081 0.00076 0.00064 0.00069 0.00065 2.83951 3.41754 2.89346 2.06146 3.99485 2.78187 2.07363 2.06819 2.83823 2.06414 2.89875 2.08960 2.08303 2.89717 2.08206 2.07887 2.08283 2.07918 2.07003 2.06945 2.06986 2.08551 2.05732 1.78040 1.71784 1.75676 2.67626 2.07522 1.74527 1.51977 2.02277 1.99966 2.07437 2.03743 1.94532 1.85159 2.02083 2.09893 2.07374 2.09686 1.85379 1.97103 1.90828 1.94189 1.92680 1.86271 1.85447 1.92004 1.96512 1.91368 1.95705 1.85402 1.90052 1.89147 1.96377 1.91706 1.92858 1.86162 1.82707 1.82378 1.79856 1.99477 1.99583 1.99329 -0.67139 -2.97525 2.85393 0.55007 1.22958 -1.07428 -0.08840 2.28579 -2.21193 0.16226 2.23843 -1.67057 -0.42960 -2.51437 1.71466 0.45380 -1.63097 2.59806 2.32434 0.23957 -1.81459 -2.34989 1.84853 -0.20564 -3.13258 1.04812 -1.04013 2.97995 0.87746 -1.21079 -0.98114 -3.08363 1.11131 1.09304 -1.00945 -3.09770 0.41086 -2.55422 2.82251 -0.14256 -0.30297 -2.43602 1.77615 0.68386 -1.44919 2.76298 -2.63660 1.51354 -0.55748 0.60335 -1.46681 2.75213 2.75479 0.68463 -1.37961 -1.46358 2.74944 0.68519 -0.69456 1.37421 -2.85980 1.37979 -2.83462 -0.78545 -2.84839 -0.77962 1.26955 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001715 0.000390 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.136014e-08 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 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 17 17 17 2 3 6 7 17 3 8 9 4 10 5 11 12 6 13 14 15 16 18 19 20 1.5026 1.8086 1.5312 1.0909 2.1142 1.4721 1.0973 1.0944 1.5019 1.0923 1.5339 1.1058 1.1023 1.5331 1.1018 1.1001 1.1022 1.1003 1.0954 1.0951 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 6 6 7 1 1 3 3 8 1 1 2 2 4 3 3 3 5 5 11 4 4 4 6 6 13 1 1 1 5 5 15 1 1 1 18 18 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 17 17 17 17 17 17 6 7 17 6 7 17 7 17 17 8 9 8 9 9 4 10 4 10 10 5 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 18 19 20 19 20 20 119.4938 117.8712 102.0018 98.421 100.6619 153.3302 118.9029 99.9909 87.0909 115.8949 114.574 118.8466 116.7388 111.4565 106.0807 115.7673 120.2609 118.8223 120.141 106.2123 112.9335 109.3369 111.262 110.3962 106.7267 106.2467 110.0081 112.5958 109.6422 112.135 106.2326 108.8853 108.3748 112.5188 109.8378 110.5008 106.6656 104.6807 104.4952 103.0379 114.2961 114.3554 114.2111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 17 17 6 6 7 7 17 17 2 2 2 3 3 3 7 7 7 17 17 17 2 2 2 3 3 3 6 6 6 7 7 7 8 8 9 9 1 1 1 2 2 2 10 10 10 3 3 3 11 11 11 12 12 12 4 4 4 13 13 13 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 2 2 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 17 17 17 17 17 17 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 9 8 9 8 9 4 10 4 10 4 10 5 15 16 5 15 16 5 15 16 5 15 16 18 19 20 18 19 20 18 19 20 18 19 20 4 10 4 10 5 11 12 5 11 12 5 11 12 6 13 14 6 13 14 6 13 14 1 15 16 1 15 16 1 15 -38.4762 -170.475 163.5102 31.5114 70.4302 -61.5686 -5.0667 130.9406 -126.7381 9.2691 128.2063 -95.7865 -24.5859 -144.0294 98.27 26.0214 -93.4221 148.8773 133.2014 13.7578 -103.9428 -134.5983 105.9581 -11.7424 -179.4557 60.0765 -59.5707 170.8092 50.3415 -69.3057 -56.1894 -176.6572 63.6957 62.6561 -57.8116 -177.4588 23.5568 -146.3713 161.726 -8.2021 -17.3773 -139.5915 101.7448 39.1555 -83.0586 158.2777 -151.0497 86.7362 -31.9275 34.603 -83.9994 157.7214 157.8726 39.2702 -79.009 -83.8221 157.5755 39.2962 -39.8302 78.6985 -163.8897 79.0129 -162.4583 -45.0466 -163.2377 -44.7089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 170 A 163 A 163 266 170 28 27 316.2298828941 20 20 20 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0132186510 0.000000 1.502590 0.000000 1.808627 1.472082 0.000000 2.651744 2.578985 1.501923 0.000000 2.492871 2.832218 2.427996 1.533929 0.000000 1.531155 2.620613 2.535086 2.453403 1.533094 0.000000 1.090870 2.231663 2.278416 3.312185 3.382141 2.269146 0.000000 2.214057 1.097322 2.220325 2.815927 2.744474 2.859110 3.152607 0.000000 2.196218 1.094443 2.194216 3.528762 3.922827 3.568727 2.524596 1.811223 0.000000 2.486331 2.215963 1.092292 2.257522 3.411823 3.391601 2.492391 3.124521 2.495008 0.000000 3.560294 3.081317 2.184677 1.105778 2.192230 3.409726 4.284068 3.057516 3.948541 2.824281 0.000000 3.231840 3.458517 2.137108 1.102299 2.178660 2.900870 3.623726 3.862168 4.322351 2.478006 1.771842 0.000000 2.891022 2.823331 2.875691 2.173337 1.101787 2.167927 3.933409 2.310267 3.883866 3.950488 2.413871 3.063362 0.000000 3.454491 3.929775 3.386362 2.204515 1.100093 2.198074 4.238354 3.805501 5.017986 4.268173 2.693086 2.440103 1.761186 0.000000 2.150176 3.445989 3.018767 2.846664 2.170734 1.102194 2.419443 3.870836 4.306665 3.629850 3.901466 2.872061 3.064361 2.449822 0.000000 2.201230 3.220938 3.502029 3.414409 2.177716 1.100258 2.926106 3.211072 4.098140 4.401171 4.250820 3.928619 2.422038 2.630314 1.766626 0.000000 2.114198 2.837038 3.817710 4.647743 4.051268 2.817359 2.329321 3.121997 3.009093 4.412260 5.455377 5.294034 4.086359 4.899212 3.415961 2.569777 0.000000 2.616028 3.702798 4.420903 5.109370 4.383069 2.946269 2.590024 4.050297 3.960007 4.962562 6.028098 5.589566 4.584886 5.060098 3.238350 2.552342 1.095407 0.000000 2.613066 3.003942 4.089081 5.181565 4.847066 3.692363 2.554018 3.426354 2.764700 4.483812 5.937433 5.831989 4.866515 5.780577 4.248236 3.615543 1.095105 1.840195 0.000000 2.591212 2.976424 4.123827 4.755098 3.953431 2.981147 3.156854 2.855521 3.271940 4.898036 5.420123 5.544861 3.708969 4.773550 3.799462 2.480690 1.095317 1.840987 1.839237 0.000000 C7H13(2) 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 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6689,-.1896,-.4388;.3012,-1.2523,.5579;-.8559,-1.158,-.3472;-1.9568,-.1751,-.0683;-1.2737,1.099,.4446;.0552,1.2075,-.312;1.0539,-.5105,-1.4077;.1895,-.9169,1.5967;.9033,-2.164,.4941;-.9826,-1.9185,-1.1209;-2.6981,-.5535,.6597;-2.5059,.0324,-1.0013;-1.0785,1.013,1.5256;-1.8986,1.995,.3153;-.1226,1.6021,-1.3257;.7276,1.919,.1901;2.6696,.2389,.0934;2.981,1.0227,-.6055;3.1967,-.7127,-.0327;2.5831,.5699,1.134; 4.3536339 2.1166803 1.6538951 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 20 MxSgA2= 20. 1 open 1 1 1 -274.151813674544 -274.151813675 1 0.7844 2.706360928086e+02 -1.264821365861e+03 4.038167951348e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 2147483648 LenX= 2147422392 LenY= 2147393051 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. Fock matrices will be formed incrementally for 20 cycles. 0.7844 Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111 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. 5926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=365292874. 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= 13366 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2147483648 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.18D-14 1.59D-09 XBig12= 1.03D+02 5.78D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.18D-14 1.59D-09 XBig12= 9.86D+00 5.80D-01. 60 vectors produced by pass 2 Test12= 1.18D-14 1.59D-09 XBig12= 3.64D-01 1.07D-01. 60 vectors produced by pass 3 Test12= 1.18D-14 1.59D-09 XBig12= 7.34D-03 1.48D-02. 60 vectors produced by pass 4 Test12= 1.18D-14 1.59D-09 XBig12= 7.02D-05 9.34D-04. 60 vectors produced by pass 5 Test12= 1.18D-14 1.59D-09 XBig12= 6.32D-07 9.59D-05. 60 vectors produced by pass 6 Test12= 1.18D-14 1.59D-09 XBig12= 5.41D-09 8.47D-06. 24 vectors produced by pass 7 Test12= 1.18D-14 1.59D-09 XBig12= 3.19D-11 6.02D-07. 3 vectors produced by pass 8 Test12= 1.18D-14 1.59D-09 XBig12= 2.05D-13 4.47D-08. 1 vectors produced by pass 9 Test12= 1.18D-14 1.59D-09 XBig12= 1.40D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 448 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.172 8.888 75.264 2.444 1.096 65.078 107.319 11.061 81.092 3.160 1.482 75.487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C H H H H H H H H H H C H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 1 1 1 0.07364 0.01619 0.12740 -0.01669 0.00659 0.02106 0.01498 0.00121 -0.00003 -0.00556 0.01154 0.00158 -0.00007 -0.00032 -0.00084 -0.00290 0.34742 -0.00745 -0.00841 -0.00761 82.78093 18.20138 143.22313 -18.76758 7.40322 23.67009 66.97863 5.38678 -0.12846 -24.84111 51.60079 7.04598 -0.29753 -1.41254 -3.75286 -12.97893 390.56882 -33.28558 -37.60314 -34.03453 29.53830 6.49470 51.10557 -6.69674 2.64165 8.44608 23.89964 1.92214 -0.04584 -8.86393 18.41245 2.51418 -0.10617 -0.50403 -1.33911 -4.63120 139.36467 -11.87712 -13.41774 -12.14437 27.61275 6.07133 47.77409 -6.26019 2.46945 7.89549 22.34167 1.79684 -0.04285 -8.28610 17.21217 2.35029 -0.09925 -0.47117 -1.25182 -4.32930 130.27973 -11.10287 -12.54306 -11.35270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.130049 -0.003872 0.015237 0.005158 -0.003013 0.011208 0.002885 -0.001468 0.001699 -0.021074 0.004151 0.005101 -0.000312 -0.000053 0.000280 0.002856 0.610877 -0.003577 0.012404 -0.008208 0.072385 0.015874 0.032061 -0.002088 0.011195 0.003666 -0.004774 -0.004904 0.004526 0.012184 -0.001851 -0.000584 0.000110 0.002577 0.001465 0.004284 -0.320213 0.005024 0.031672 -0.037799 0.057665 -0.012002 -0.047298 -0.003070 -0.008182 -0.014874 0.001889 0.006372 -0.006225 0.008890 -0.002300 -0.004517 0.000203 -0.002524 -0.001745 -0.007140 -0.290663 -0.001447 -0.044076 0.046007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 -0.077263 0.041907 0.285472 -0.004794 0.005581 -0.011164 0.008467 0.003366 -0.001121 0.016212 -0.002773 -0.005592 -0.000762 -0.002049 -0.000599 -0.006073 0.224372 0.026727 -0.032472 0.005521 -0.079818 -0.026971 -0.241679 -0.004217 0.004360 0.003880 0.007401 -0.000564 0.001166 -0.004858 -0.004256 0.002434 -0.001166 -0.000196 0.002121 0.000109 0.283742 -0.005267 0.005176 -0.000668 -0.038292 -0.036885 -0.248216 0.003138 0.007376 -0.001292 -0.005026 0.000200 -0.004391 0.024266 0.000929 -0.002292 0.003302 0.000919 -0.003240 0.001901 0.065235 -0.045404 0.013137 0.030871 0.8876 0.3134 0.3376 -0.4479 0.4157 0.7916 -0.1077 0.8538 -0.5093 -0.1877 0.0827 0.105 -25.187 11.1 14.087 -8.987 3.961 5.026 -8.401 3.703 4.699 1 C 13 -0.4286 0.711 0.5574 0.7231 -0.0999 0.6834 0.5416 0.6961 -0.4713 -0.0383 -0.0351 0.0735 -5.141 -4.717 9.858 -1.834 -1.683 3.517 -1.715 -1.573 3.288 2 C 13 0.7559 -0.6464 0.1037 0.2732 0.4554 0.8474 0.5949 0.6122 -0.5208 -0.262 -0.2586 0.5206 -35.157 -34.701 69.858 -12.545 -12.382 24.927 -11.727 -11.575 23.302 3 C 13 0.0194 -0.6351 0.7722 0.5757 0.6385 0.5107 0.8174 -0.4346 -0.378 -0.0058 -0.0039 0.0097 -0.773 -0.523 1.296 -0.276 -0.187 0.462 -0.258 -0.175 0.432 4 C 13 -0.3292 -0.2177 0.9188 0.8833 -0.415 0.2181 0.3339 0.8834 0.3289 -0.0115 -0.0046 0.0161 -1.542 -0.612 2.154 -0.55 -0.218 0.769 -0.514 -0.204 0.718 5 C 13 -0.1534 -0.0228 0.9879 0.5652 0.818 0.1066 0.8105 -0.5748 0.1126 -0.0154 -0.0042 0.0197 -2.073 -0.566 2.639 -0.74 -0.202 0.942 -0.691 -0.189 0.88 6 C 13 -0.539 0.7059 0.4596 -0.2484 -0.6546 0.714 0.8048 0.2707 0.5281 -0.0145 0.0039 0.0106 -7.743 2.092 5.65 -2.763 0.747 2.016 -2.583 0.698 1.885 7 H 1 -0.5234 0.8514 -0.0348 0.849 0.5245 0.0644 -0.0731 -0.0041 0.9973 -0.007 6.0E-4 0.0064 -3.725 0.303 3.422 -1.329 0.108 1.221 -1.243 0.101 1.141 8 H 1 -0.0766 0.3273 0.9418 0.9542 0.298 -0.0259 -0.2891 0.8967 -0.3352 -0.0078 0.0013 0.0065 -4.186 0.703 3.483 -1.494 0.251 1.243 -1.396 0.234 1.162 9 H 1 0.7944 -0.4818 0.3698 -0.5863 -0.4494 0.674 0.1586 0.7523 0.6395 -0.0332 -0.0031 0.0362 -17.697 -1.634 19.331 -6.315 -0.583 6.898 -5.903 -0.545 6.448 10 H 1 0.4849 0.2097 0.8491 0.1724 0.9288 -0.3279 0.8574 -0.3054 -0.4142 -0.0045 -0.0027 0.0072 -2.402 -1.437 3.839 -0.857 -0.513 1.37 -0.801 -0.479 1.28 11 H 1 0.0273 0.4424 0.8964 0.5672 0.7315 -0.3783 0.8231 -0.5188 0.2309 -0.0056 -0.0037 0.0093 -2.974 -1.992 4.966 -1.061 -0.711 1.772 -0.992 -0.665 1.657 12 H 1 0.1062 -0.6925 0.7135 0.9451 0.2933 0.1439 -0.309 0.6591 0.6857 -0.0032 -7.0E-4 0.0039 -1.694 -0.388 2.082 -0.605 -0.138 0.743 -0.565 -0.129 0.694 13 H 1 -0.0849 -0.2029 0.9755 0.8796 0.4447 0.169 -0.4681 0.8724 0.1407 -0.0027 -0.0011 0.0038 -1.44 -0.601 2.041 -0.514 -0.215 0.728 -0.48 -0.201 0.681 14 H 1 -0.3316 0.437 0.8361 0.8514 0.5205 0.0656 -0.4065 0.7336 -0.5446 -0.0043 1.0E-4 0.0042 -2.283 0.041 2.242 -0.815 0.015 0.8 -0.762 0.014 0.748 15 H 1 -0.1415 -0.2264 0.9637 0.7415 0.6207 0.2547 -0.6559 0.7506 0.08 -0.0076 -0.0022 0.0098 -4.056 -1.169 5.225 -1.447 -0.417 1.865 -1.353 -0.39 1.743 16 H 1 -0.1837 -0.3542 0.9169 -0.2926 0.9102 0.293 0.9384 0.2144 0.2709 -0.3727 -0.3713 0.744 -50.014 -49.829 99.844 -17.846 -17.78 35.627 -16.683 -16.621 33.304 17 C 13 -0.3385 0.6985 0.6305 0.8652 -0.0323 0.5003 0.3699 0.7149 -0.5934 -0.0489 -0.0076 0.0565 -26.099 -4.067 30.166 -9.313 -1.451 10.764 -8.706 -1.356 10.062 18 H 1 -0.2082 -0.2396 0.9483 0.7832 0.5398 0.3084 -0.5858 0.807 0.0753 -0.0485 -0.0079 0.0565 -25.894 -4.236 30.13 -9.24 -1.511 10.751 -8.637 -1.413 10.05 19 H 1 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) PT1802.800S Tue Apr 23 17:16:27 2024 -10.31751 -10.30042 -10.30007 -10.29423 -10.29401 -10.29232 -10.28398 -0.96013 -0.85148 -0.81014 -0.75094 -0.70875 -0.64445 -0.63104 -0.59377 -0.54845 -0.51047 -0.50735 -0.48280 -0.47353 -0.47059 -0.44959 -0.42159 -0.41845 -0.40611 -0.40288 -0.34520 -0.22130 0.12623 0.14763 0.16095 0.16826 0.18075 0.19733 0.21003 0.21435 0.21969 0.22699 0.23373 0.24292 0.25259 0.27187 0.28275 0.30697 0.33318 0.34439 0.37597 0.38464 0.47593 0.50302 0.51975 0.52999 0.53894 0.55807 0.56977 0.58734 0.62176 0.63191 0.68157 0.69747 0.70566 0.71013 0.72061 0.72849 0.73242 0.74465 0.75602 0.75758 0.77234 0.77668 0.77998 0.78388 0.78727 0.79891 0.80389 0.81082 0.81960 0.82243 0.84567 0.85987 0.89561 0.94562 0.97726 1.01064 1.09412 1.14019 1.17013 1.20162 1.25173 1.31117 1.33792 1.37482 1.40931 1.42110 1.50034 1.52955 1.60090 1.60952 1.62386 1.63869 1.70697 1.71364 1.76275 1.78736 1.79685 1.81489 1.82864 1.83362 1.85690 1.87467 1.88587 1.90006 1.91096 1.92653 1.92878 1.94829 1.95993 1.98529 1.99689 2.01250 2.03222 2.04247 2.05907 2.08440 2.11593 2.14200 2.15616 2.17579 2.18576 2.22103 2.23460 2.26811 2.30741 2.36102 2.36902 2.39622 2.44151 2.46468 2.50621 2.51448 2.52303 2.53248 2.55618 2.62930 2.63734 2.70723 2.73639 2.76329 2.83465 2.86009 2.88928 2.92003 2.92891 2.97451 2.97995 3.00592 3.02034 3.02921 3.07326 3.12400 3.16328 3.17361 3.27612 -10.31901 -10.29981 -10.29462 -10.29399 -10.29360 -10.29217 -10.27405 -0.95419 -0.84912 -0.80547 -0.72638 -0.70513 -0.63906 -0.62522 -0.59132 -0.54502 -0.50685 -0.50404 -0.48036 -0.46621 -0.46242 -0.44510 -0.41857 -0.41464 -0.40401 -0.39811 -0.30600 0.03116 0.12835 0.14925 0.16568 0.18166 0.18781 0.19893 0.21182 0.21549 0.22344 0.22741 0.23916 0.24773 0.25410 0.27395 0.28579 0.30821 0.33389 0.34780 0.37837 0.38967 0.47754 0.50501 0.52140 0.53080 0.54228 0.57014 0.58884 0.60023 0.62380 0.64062 0.68843 0.69979 0.70714 0.71261 0.72504 0.73009 0.73700 0.74657 0.76023 0.76110 0.77455 0.77964 0.78262 0.78618 0.79183 0.80429 0.81064 0.81498 0.82051 0.82655 0.84889 0.86428 0.89981 0.94860 0.98256 1.01346 1.09901 1.14309 1.17166 1.20434 1.25667 1.31924 1.35123 1.38142 1.41256 1.42274 1.50285 1.53117 1.60019 1.61123 1.62502 1.64392 1.71162 1.71503 1.76517 1.78919 1.80132 1.81959 1.83055 1.83687 1.86153 1.87899 1.88970 1.90108 1.91221 1.92803 1.93087 1.95122 1.96137 1.98672 1.99923 2.01632 2.03708 2.04558 2.06104 2.08982 2.11942 2.16006 2.17148 2.17976 2.19769 2.22731 2.24159 2.27034 2.31415 2.36245 2.37234 2.40045 2.44619 2.47172 2.50788 2.52455 2.53968 2.54394 2.55893 2.63205 2.63859 2.70813 2.73811 2.76593 2.83579 2.87049 2.89846 2.92129 2.93331 2.97620 2.98177 3.01948 3.03284 3.03522 3.07499 3.12481 3.16426 3.17467 3.27942 2-A. -2.50277346e-01 -2.87336513e-02 -5.41700154e-02 1.11171970e+02 8.88785878e+00 7.52639835e+01 2.44436552e+00 1.09633407e+00 6.50781695e+01 -1078.4576 -5.3638 -1.4847 -0.0006 -0.0005 0.0006 5.4223 116.3419 180.6489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1078.4576 116.3412 180.6487 208.1565 262.8114 297.4977 334.1152 409.8617 550.6678 596.2114 611.7083 630.7432 746.2490 807.6445 848.7440 889.1236 905.1363 944.4861 974.5330 996.3833 1009.2289 1037.9764 1060.2632 1112.1721 1128.0355 1166.4442 1180.0878 1220.0578 1230.8854 1259.8789 1325.3147 1352.1853 1360.9971 1375.8903 1399.9679 1412.7477 1415.1007 1467.1180 1474.3837 1479.7587 1497.6684 3029.1667 3065.2994 3071.3566 3073.7665 3093.9655 3109.8337 3119.3731 3133.5147 3195.8777 3207.2615 3215.9417 3240.8878 3242.0039 8.6237 2.3621 1.0679 2.4809 1.7428 3.9282 2.1330 1.9768 2.7109 1.3656 1.4769 1.3230 1.1686 1.9222 1.7526 1.4781 2.7363 1.5154 1.3390 1.4334 1.6527 1.2392 1.1395 1.3414 1.7921 1.4381 1.4427 1.5772 1.4420 1.2495 1.4144 1.6356 1.4976 1.6879 1.6912 1.0841 1.0853 1.0957 1.1780 1.2971 1.1170 1.0661 1.0628 1.0173 1.0678 1.0989 1.0617 1.1037 1.1048 1.1101 1.0921 1.0950 1.1139 1.1137 5.9095 0.0188 0.0205 0.0633 0.0709 0.2048 0.1403 0.1957 0.4843 0.2860 0.3256 0.3101 0.3834 0.7387 0.7438 0.6885 1.3208 0.7964 0.7493 0.8385 0.9918 0.7866 0.7547 0.9776 1.3436 1.1528 1.1837 1.3832 1.2872 1.1686 1.4637 1.7620 1.6344 1.8827 1.9529 1.2748 1.2804 1.3896 1.5088 1.6734 1.4761 5.7634 5.8838 5.6541 5.9438 6.1978 6.0494 6.3273 6.3914 6.6802 6.6188 6.6721 6.8932 6.8966 20.9303 0.0948 0.0038 0.1062 0.0210 0.2609 0.2923 1.0566 2.1532 1.2378 2.9003 0.5973 10.0967 13.3850 2.9942 6.2958 4.8220 3.8206 4.0839 5.2280 0.4207 4.5091 1.7214 1.2091 4.0554 2.1242 1.7765 6.6412 0.8268 4.7200 0.7441 1.9347 6.7968 1.9209 7.2995 2.0633 3.3637 1.7342 2.0124 5.4502 4.3228 63.8627 30.5654 12.0549 20.6508 22.5750 15.6924 17.7213 37.9389 2.3243 1.6036 12.8772 14.2176 14.8745 0.63 0.20 0.18 -0.05 0.04 -0.11 -0.22 -0.18 0.09 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 -0.01 -0.44 -0.08 -0.17 -0.04 0.03 -0.10 -0.04 0.03 -0.06 -0.07 -0.02 -0.08 -0.04 0.05 0.01 -0.02 0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.02 -0.03 -0.02 -0.07 0.09 -0.03 -0.31 -0.06 -0.09 0.06 -0.03 0.07 0.01 0.08 0.02 0.07 -0.00 -0.05 -0.00 -0.01 -0.09 0.02 -0.04 -0.10 -0.02 0.01 -0.03 0.02 0.01 0.13 0.10 0.01 0.04 -0.02 -0.02 -0.17 0.05 -0.02 -0.07 0.07 -0.09 -0.08 0.02 -0.04 -0.17 -0.11 0.04 -0.05 0.13 0.00 0.25 -0.13 0.02 0.22 0.27 0.01 0.01 0.09 0.01 0.13 -0.21 -0.16 -0.19 0.02 0.08 -0.37 -0.08 0.04 0.19 0.05 -0.04 0.16 -0.06 0.03 0.40 -0.29 0.16 0.13 0.00 -0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.01 -0.03 0.00 -0.02 0.03 0.00 -0.00 0.03 0.00 0.00 0.02 -0.03 -0.03 0.01 -0.02 -0.02 -0.01 0.01 0.02 -0.03 -0.03 -0.00 -0.07 0.04 0.04 -0.04 -0.00 -0.06 0.03 0.01 -0.01 0.06 -0.01 0.01 0.04 -0.00 -0.00 0.04 0.01 0.02 -0.03 0.15 -0.38 -0.41 -0.11 -0.11 0.49 -0.01 0.57 -0.20 0.01 -0.13 0.04 -0.09 -0.11 0.03 -0.07 -0.02 0.00 0.00 0.09 -0.06 0.10 -0.01 0.04 0.08 -0.09 0.01 0.02 -0.17 0.06 -0.08 -0.13 0.04 -0.16 -0.16 0.02 -0.11 -0.01 -0.00 -0.11 0.14 -0.15 0.13 0.19 -0.11 0.12 -0.11 0.02 0.18 0.05 0.11 0.07 -0.12 -0.00 0.11 -0.10 -0.03 -0.03 0.23 -0.04 -0.34 0.35 -0.04 0.25 0.39 -0.13 -0.05 0.16 -0.02 -0.02 0.03 -0.03 0.01 0.09 0.05 0.01 -0.01 0.04 0.02 0.04 -0.11 0.05 -0.09 0.12 -0.07 0.01 -0.07 -0.01 -0.01 -0.01 0.03 0.16 0.03 0.03 0.10 0.11 0.04 -0.09 0.11 -0.20 0.05 -0.33 0.28 0.20 -0.23 0.20 -0.34 0.07 0.04 -0.05 0.41 -0.29 -0.09 -0.07 -0.04 0.10 -0.24 -0.01 -0.05 0.00 0.05 -0.01 0.07 -0.07 -0.07 -0.06 -0.01 -0.13 0.03 0.07 0.05 0.06 -0.09 0.00 -0.07 -0.17 -0.06 0.02 -0.12 -0.00 0.02 -0.05 -0.03 0.00 -0.08 -0.01 -0.07 0.05 0.03 0.06 -0.10 -0.10 -0.04 -0.11 -0.01 -0.11 -0.15 0.00 -0.04 -0.10 0.03 0.06 -0.15 0.01 0.05 0.02 -0.07 -0.01 -0.04 -0.01 0.07 -0.18 -0.14 -0.11 -0.13 0.12 -0.19 0.42 0.05 0.06 0.34 0.05 0.03 0.33 0.02 -0.03 0.48 0.03 0.07 -0.04 -0.01 -0.14 0.12 0.01 -0.09 -0.10 -0.09 0.17 -0.04 0.04 -0.03 -0.02 0.01 -0.03 0.04 -0.00 0.06 -0.13 0.03 -0.19 0.40 0.03 -0.06 0.08 -0.00 -0.21 -0.19 -0.19 0.27 -0.21 0.18 -0.14 0.15 0.01 -0.15 -0.10 0.00 -0.02 0.01 0.03 -0.07 0.17 0.22 0.13 0.06 -0.16 0.26 0.02 0.03 0.05 0.15 0.03 0.11 0.06 0.03 0.19 -0.25 0.03 0.02 0.02 -0.01 -0.11 -0.10 0.17 0.02 -0.04 -0.02 -0.07 -0.04 -0.06 0.03 0.06 -0.09 0.01 0.09 -0.02 0.03 0.01 -0.07 -0.09 -0.25 0.46 -0.09 -0.10 0.15 0.38 -0.03 -0.13 0.04 0.12 -0.09 0.18 -0.22 -0.05 0.14 0.08 -0.14 -0.00 0.08 -0.07 0.09 0.18 0.22 0.11 0.09 -0.17 0.24 0.02 0.02 0.00 0.05 0.04 0.05 0.12 0.06 0.09 -0.17 0.02 -0.01 0.15 -0.10 -0.06 0.07 0.03 0.01 0.06 0.21 -0.02 -0.10 0.05 0.00 -0.11 0.01 0.06 -0.06 -0.18 0.04 0.01 -0.08 -0.12 0.19 0.22 -0.04 -0.16 -0.13 0.11 0.07 0.17 0.02 -0.07 -0.11 -0.06 -0.07 0.07 -0.01 -0.28 0.11 0.10 0.04 0.08 -0.15 -0.20 -0.28 0.03 -0.06 -0.06 -0.12 0.03 -0.02 -0.04 0.21 0.07 0.13 0.25 0.08 0.16 -0.42 -0.07 -0.06 -0.03 0.01 0.03 -0.05 -0.04 0.02 -0.00 -0.08 -0.02 0.08 -0.00 0.01 0.01 0.04 0.03 -0.01 0.03 0.01 -0.09 -0.01 0.01 -0.22 -0.04 -0.00 0.02 -0.00 0.11 -0.00 -0.01 -0.09 0.02 0.01 -0.05 0.13 0.05 -0.01 -0.04 0.16 0.05 -0.05 -0.02 -0.10 -0.06 -0.02 0.00 0.02 0.05 -0.06 0.03 0.04 -0.08 0.63 0.11 0.26 -0.11 -0.06 0.09 -0.53 -0.15 -0.07 -0.01 -0.00 -0.04 -0.02 0.02 -0.03 0.00 -0.09 -0.03 0.10 0.00 0.02 -0.03 0.07 0.07 -0.04 0.01 0.02 -0.04 0.03 -0.06 -0.14 0.16 -0.09 0.08 0.07 0.15 -0.05 -0.07 -0.04 -0.01 -0.02 -0.11 0.20 0.11 -0.02 -0.16 0.30 0.11 -0.09 -0.01 -0.22 -0.18 -0.04 0.03 0.03 0.04 -0.11 0.02 -0.07 0.03 -0.48 -0.03 -0.15 0.50 0.18 0.11 -0.02 0.08 -0.03 -0.02 0.04 0.06 0.00 -0.02 0.03 0.01 0.03 0.03 -0.04 -0.02 -0.01 0.01 -0.03 -0.05 0.01 0.07 -0.03 -0.05 0.01 0.06 0.05 -0.18 0.08 0.02 0.00 -0.14 0.09 0.10 -0.05 0.02 0.02 0.06 -0.09 -0.10 0.00 0.15 -0.21 -0.09 -0.02 -0.01 0.21 0.10 0.07 -0.05 -0.04 0.08 0.04 0.02 -0.08 -0.04 -0.17 0.05 0.01 0.56 0.18 0.22 -0.53 -0.03 -0.11 0.04 0.00 -0.00 -0.05 -0.01 0.02 0.03 0.04 -0.05 0.05 0.01 -0.02 -0.02 -0.00 0.01 -0.02 0.03 0.00 0.16 0.01 0.04 0.09 -0.15 0.08 -0.18 -0.08 -0.18 -0.40 -0.54 0.59 0.16 -0.12 0.02 -0.06 -0.01 0.04 -0.03 -0.01 0.01 -0.06 -0.03 0.01 -0.04 0.03 0.01 -0.02 0.04 0.00 0.00 -0.01 -0.01 0.02 0.00 0.01 0.03 0.01 0.01 -0.05 -0.01 -0.01 -0.08 0.06 0.11 0.05 0.13 -0.03 -0.04 -0.04 -0.06 -0.06 -0.00 -0.03 0.09 -0.04 -0.00 0.05 -0.11 0.07 0.19 0.12 0.20 0.08 -0.16 0.07 0.25 0.29 -0.32 -0.02 -0.16 0.05 0.01 0.05 0.06 -0.16 0.06 0.04 -0.16 0.12 0.05 0.27 0.04 -0.31 -0.16 -0.35 0.01 0.06 0.07 -0.20 -0.01 -0.01 -0.02 -0.09 0.00 -0.03 -0.07 -0.04 -0.02 -0.22 -0.04 -0.04 0.00 -0.04 0.02 0.09 -0.03 0.00 0.02 -0.11 -0.06 -0.02 0.09 -0.08 -0.05 0.13 -0.01 -0.06 -0.02 0.04 0.01 0.04 -0.00 -0.05 0.16 -0.08 0.24 0.04 0.28 -0.04 -0.18 0.01 0.28 0.12 0.25 -0.40 -0.14 0.10 0.07 -0.32 -0.06 0.08 0.28 0.41 -0.02 -0.08 0.01 -0.01 -0.03 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.00 0.02 -0.00 0.05 0.03 0.04 -0.01 0.01 -0.01 -0.06 0.00 0.04 0.08 -0.05 0.01 0.00 -0.08 -0.09 -0.08 0.23 -0.10 0.17 -0.12 -0.12 0.03 0.26 0.20 -0.07 -0.13 -0.05 -0.01 -0.19 -0.00 -0.14 0.21 0.26 0.01 0.26 0.09 -0.05 -0.07 0.01 0.10 0.37 0.22 -0.04 -0.13 -0.35 0.35 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.06 -0.01 -0.01 -0.04 0.04 0.01 -0.06 0.05 -0.01 -0.02 0.05 0.07 0.24 0.10 -0.03 0.04 -0.09 -0.11 -0.16 -0.15 0.05 -0.33 0.10 -0.12 0.07 -0.02 0.02 -0.16 0.01 -0.17 0.00 0.23 -0.10 0.46 0.21 0.25 -0.01 -0.09 0.09 0.02 -0.19 -0.12 0.04 -0.10 -0.07 -0.08 -0.02 0.09 -0.25 -0.19 0.22 0.01 -0.00 0.01 0.05 0.00 0.03 0.09 0.04 0.04 0.09 0.02 0.01 0.02 0.02 0.02 0.05 -0.08 -0.03 0.01 0.03 -0.02 -0.02 0.05 0.07 0.04 -0.10 -0.09 -0.03 0.04 0.05 0.10 0.23 -0.01 -0.18 0.24 -0.16 0.05 -0.11 0.40 -0.26 -0.07 0.11 -0.20 0.30 0.02 0.14 0.12 -0.01 0.04 -0.03 -0.09 0.03 -0.11 -0.12 -0.05 -0.11 -0.00 -0.24 0.26 0.04 0.03 0.00 0.00 -0.21 -0.01 -0.10 -0.19 -0.10 -0.07 -0.25 -0.04 -0.02 -0.04 0.03 -0.01 0.02 -0.05 0.04 0.04 0.01 -0.05 -0.07 0.01 0.02 0.07 -0.04 -0.02 -0.03 0.01 0.01 -0.21 0.07 -0.09 -0.04 0.01 0.01 0.18 0.04 0.09 -0.04 -0.14 0.11 -0.12 0.06 -0.02 -0.01 0.11 0.00 0.03 0.10 -0.01 0.17 0.02 -0.17 -0.07 0.04 0.03 -0.05 0.00 0.04 -0.08 -0.02 -0.02 0.42 0.02 0.21 0.44 0.22 0.15 0.49 0.08 0.02 0.04 -0.05 -0.06 0.02 -0.01 0.07 -0.03 -0.06 -0.00 -0.01 0.08 -0.03 0.02 -0.07 0.02 -0.05 0.08 -0.02 0.53 -0.17 0.17 0.14 -0.12 0.12 -0.03 -0.03 -0.04 0.19 0.07 -0.17 0.11 0.23 0.17 -0.22 0.21 0.12 -0.20 0.09 0.07 -0.05 -0.16 -0.23 -0.23 0.31 0.10 -0.08 0.03 0.09 -0.01 -0.01 -0.01 0.02 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.04 0.06 -0.05 -0.05 -0.03 0.04 0.06 -0.03 0.02 -0.07 -0.05 -0.02 0.11 0.08 0.01 -0.11 -0.04 0.00 -0.02 0.19 -0.12 -0.04 -0.12 0.07 -0.21 -0.14 -0.02 0.29 -0.11 0.06 -0.08 -0.10 -0.06 -0.03 -0.08 -0.05 0.17 0.18 0.00 0.48 0.32 -0.10 -0.13 0.25 0.12 -0.16 -0.12 0.19 0.04 0.00 0.01 -0.19 -0.01 -0.09 -0.15 -0.08 -0.05 -0.19 -0.02 -0.01 -0.01 0.01 -0.02 -0.03 0.02 -0.05 -0.01 0.00 0.06 0.02 -0.04 0.03 -0.00 0.05 -0.03 -0.00 -0.02 0.04 0.71 0.22 0.20 -0.10 0.06 -0.08 -0.16 -0.07 0.02 -0.04 0.11 -0.04 -0.08 0.04 -0.03 0.18 -0.28 -0.12 0.03 -0.13 -0.05 0.10 0.14 0.13 -0.06 -0.08 0.02 -0.01 0.03 -0.03 -0.06 -0.02 -0.03 0.18 0.01 0.08 0.18 0.09 0.06 0.14 0.01 -0.02 -0.03 -0.02 0.06 0.01 0.01 -0.01 -0.04 -0.03 -0.04 0.00 -0.02 -0.01 0.02 0.02 -0.00 -0.02 0.01 0.01 0.06 0.25 0.01 0.49 0.32 -0.06 -0.34 -0.22 0.03 0.25 -0.09 -0.02 0.03 -0.12 -0.04 -0.05 0.29 0.09 0.25 0.17 -0.03 -0.15 -0.10 0.02 0.23 -0.15 -0.10 -0.10 0.06 0.05 -0.01 -0.00 -0.01 0.05 0.01 0.03 0.04 0.02 0.02 0.03 0.01 -0.01 0.01 0.05 -0.05 -0.04 0.02 0.02 0.08 -0.05 -0.02 -0.02 0.04 0.06 -0.06 0.00 -0.02 0.04 -0.05 0.01 -0.05 0.24 -0.15 -0.16 -0.22 0.08 -0.21 -0.07 -0.13 0.44 -0.21 0.08 -0.18 0.49 0.13 0.03 0.14 0.04 -0.04 -0.12 -0.03 -0.25 -0.11 0.13 0.05 -0.15 -0.03 0.17 -0.07 -0.13 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.02 0.01 0.00 -0.03 0.13 0.02 0.03 -0.09 -0.00 -0.01 0.02 0.08 -0.01 0.05 -0.08 -0.02 -0.05 0.09 0.04 -0.06 -0.12 0.17 0.54 -0.02 -0.20 0.05 -0.07 -0.00 -0.13 0.27 -0.09 0.06 0.06 0.22 -0.17 0.04 -0.22 0.01 0.04 -0.17 0.08 0.12 -0.08 -0.13 -0.14 0.20 0.09 -0.08 0.25 -0.33 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.03 0.00 -0.01 0.03 0.03 -0.02 -0.12 -0.08 0.09 -0.01 0.00 -0.05 0.01 -0.01 0.04 -0.01 0.01 -0.01 0.02 -0.03 -0.01 0.09 0.30 -0.09 0.61 0.27 0.06 0.43 0.29 -0.07 -0.07 0.05 -0.09 -0.07 0.09 0.00 0.11 -0.10 -0.04 -0.10 -0.13 -0.01 -0.02 0.02 0.05 -0.10 0.08 0.05 0.11 -0.08 -0.06 0.01 0.01 -0.00 -0.02 0.00 -0.02 -0.04 -0.02 -0.02 -0.06 -0.00 -0.01 -0.01 -0.02 0.11 0.00 -0.00 -0.09 0.02 0.05 -0.02 -0.01 -0.05 -0.02 0.06 0.02 0.04 -0.06 0.02 -0.04 -0.08 -0.23 0.16 0.11 0.26 -0.17 -0.07 -0.06 0.02 0.11 -0.12 0.13 -0.13 0.50 0.15 0.05 -0.32 -0.12 -0.13 0.01 0.08 -0.10 -0.11 -0.05 -0.10 0.23 0.05 0.28 -0.33 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.11 -0.05 -0.11 0.06 0.00 0.08 -0.00 0.07 0.01 -0.04 -0.04 0.03 0.04 0.01 -0.03 0.04 -0.17 0.10 -0.03 0.24 -0.21 0.27 0.22 -0.10 0.53 -0.20 0.22 0.11 -0.12 0.02 -0.03 0.04 0.02 -0.11 -0.01 0.05 0.17 0.10 -0.05 0.15 -0.05 -0.08 -0.32 0.24 0.13 -0.00 0.00 -0.01 0.03 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.04 0.05 0.03 0.03 0.01 0.01 -0.06 -0.06 0.04 0.04 0.08 -0.08 -0.05 -0.00 0.04 0.01 -0.08 -0.12 -0.06 0.06 0.19 0.07 0.01 -0.35 -0.23 0.04 -0.06 -0.01 -0.10 -0.04 -0.05 -0.05 0.14 0.05 0.03 -0.44 -0.32 0.04 0.49 0.34 -0.04 -0.01 0.15 -0.02 0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.00 0.02 0.04 -0.00 -0.01 -0.04 0.01 -0.03 -0.04 -0.01 -0.00 0.11 0.01 -0.01 -0.04 -0.03 0.06 -0.07 0.06 -0.06 0.08 -0.04 -0.01 -0.02 -0.19 0.07 -0.08 -0.04 0.43 0.15 -0.01 -0.35 -0.11 -0.03 0.15 0.14 0.09 0.05 -0.06 0.41 -0.18 -0.18 -0.42 0.27 0.17 -0.00 -0.00 0.00 0.01 0.01 0.02 0.01 0.00 0.00 0.03 0.02 -0.01 0.00 0.07 -0.04 -0.04 -0.03 -0.00 0.04 0.00 0.04 0.02 -0.07 -0.05 -0.09 -0.06 0.00 -0.04 0.04 0.05 0.08 -0.30 0.11 0.08 0.10 -0.04 0.03 0.01 -0.01 -0.16 0.11 -0.02 0.03 0.26 0.13 -0.08 0.37 0.12 0.28 0.17 -0.05 0.34 0.24 -0.03 0.22 -0.20 -0.09 0.33 -0.15 -0.19 0.00 0.00 0.00 -0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.03 -0.05 -0.03 -0.02 0.02 0.01 0.01 -0.03 -0.02 -0.03 0.11 0.05 0.06 -0.05 0.00 -0.13 0.10 0.05 0.03 0.06 -0.07 0.02 -0.09 0.05 0.02 0.05 -0.02 0.08 -0.02 -0.04 0.01 -0.27 -0.10 0.08 -0.37 -0.13 -0.16 -0.09 0.03 0.08 -0.07 -0.15 0.52 -0.31 -0.22 0.34 -0.19 -0.17 0.00 0.01 0.01 -0.00 -0.03 -0.04 -0.01 0.00 -0.02 -0.02 -0.02 0.01 -0.02 0.08 -0.00 -0.01 -0.01 0.00 0.04 -0.05 -0.03 -0.03 0.13 0.02 -0.07 -0.07 0.01 0.06 -0.03 0.02 -0.02 -0.24 0.11 0.16 0.06 -0.00 -0.14 -0.10 0.04 -0.04 -0.01 -0.07 0.01 -0.10 -0.06 0.00 -0.53 -0.15 0.53 0.35 -0.07 -0.05 -0.07 -0.03 -0.25 0.04 0.10 0.05 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.03 0.00 -0.01 0.00 -0.03 0.18 -0.07 -0.00 -0.05 0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.09 0.08 -0.01 -0.01 -0.07 0.02 0.07 -0.62 0.23 0.19 -0.01 0.02 -0.05 -0.11 0.22 -0.01 -0.02 -0.00 -0.03 -0.11 -0.05 -0.01 0.06 0.01 -0.29 -0.26 0.03 -0.28 -0.18 0.02 0.17 -0.22 -0.06 -0.15 0.03 0.07 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.03 0.03 -0.05 0.02 -0.00 0.19 -0.09 0.06 -0.07 0.03 -0.01 0.06 0.01 -0.01 -0.01 -0.00 -0.01 -0.04 0.06 -0.02 -0.09 0.35 -0.13 -0.17 -0.00 -0.47 -0.53 0.26 -0.17 -0.07 -0.04 -0.04 -0.17 0.12 0.06 -0.18 0.02 0.04 -0.15 -0.11 0.10 -0.00 0.01 -0.00 -0.06 0.02 0.04 0.00 -0.00 -0.01 -0.02 0.05 0.04 -0.03 -0.02 0.05 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.02 0.01 0.01 -0.03 0.01 0.01 0.00 0.03 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.02 0.02 -0.00 -0.00 0.04 -0.02 -0.03 0.02 -0.08 -0.02 -0.14 0.45 0.49 -0.15 -0.15 -0.07 0.03 0.64 -0.23 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 0.02 0.01 0.02 0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.05 -0.02 0.01 -0.03 0.03 0.02 0.02 -0.08 -0.28 0.30 0.13 -0.17 -0.19 0.74 0.23 -0.36 0.08 -0.00 0.01 -0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.08 -0.00 -0.01 0.01 -0.02 -0.02 -0.01 -0.02 0.01 -0.00 -0.02 0.01 -0.04 0.05 -0.01 -0.02 -0.02 -0.08 -0.00 -0.02 -0.01 0.44 -0.07 0.44 0.54 0.14 -0.33 -0.13 0.22 0.03 -0.01 0.02 0.24 0.08 0.11 0.04 0.00 0.07 -0.13 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.02 0.02 -0.04 0.03 -0.05 0.05 -0.02 0.02 -0.03 0.00 -0.00 -0.01 0.03 0.03 -0.02 -0.05 0.02 -0.03 0.04 -0.00 0.17 -0.20 0.05 -0.01 0.03 0.26 -0.11 0.06 -0.02 0.04 0.01 0.07 0.03 0.06 -0.02 0.21 -0.32 -0.05 -0.04 -0.07 -0.37 0.25 0.43 0.14 -0.02 0.28 -0.41 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.05 0.02 -0.04 0.01 0.00 -0.03 0.02 -0.06 0.05 -0.08 0.07 -0.02 0.03 -0.04 -0.00 -0.01 0.00 0.00 0.00 0.02 0.05 -0.03 -0.03 0.08 -0.03 0.31 -0.40 0.11 0.02 0.06 0.47 -0.14 0.08 -0.03 0.11 0.00 0.14 0.11 0.12 -0.07 -0.03 0.02 0.01 -0.01 0.00 0.01 -0.27 -0.32 -0.11 -0.01 -0.22 0.38 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.02 -0.04 0.01 0.00 0.01 0.03 0.01 -0.00 0.03 -0.05 -0.05 -0.02 -0.03 0.01 -0.00 0.00 0.01 0.15 -0.20 0.06 0.02 0.02 0.25 -0.01 0.01 0.01 -0.15 0.03 -0.17 -0.20 -0.06 0.12 -0.30 0.47 0.07 0.03 0.05 0.53 0.15 0.22 0.07 0.00 0.13 -0.24 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.59 -0.31 0.61 -0.19 0.08 -0.35 -0.02 0.01 -0.07 0.04 -0.05 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.05 -0.04 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.08 -0.08 0.12 -0.02 0.14 -0.27 0.74 -0.36 -0.36 -0.28 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.03 0.01 -0.01 0.00 0.00 -0.01 0.03 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 0.14 0.41 -0.38 0.26 -0.51 -0.07 -0.07 0.17 0.55 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.01 -0.03 -0.06 0.00 -0.00 0.02 -0.00 0.00 0.01 0.01 -0.03 -0.09 -0.02 0.04 0.01 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.11 0.04 -0.18 0.16 -0.08 0.81 -0.26 0.37 -0.07 -0.03 0.06 -0.16 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.02 0.01 -0.02 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.08 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.27 -0.14 0.26 0.43 -0.17 0.74 0.02 -0.01 0.08 -0.15 0.21 -0.03 -0.01 0.01 -0.03 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.27 0.77 0.30 -0.46 -0.05 0.00 0.01 0.01 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.01 -0.01 0.04 -0.07 0.10 -0.02 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 -0.05 -0.03 -0.07 0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 0.01 -0.06 -0.01 0.00 -0.07 -0.20 0.28 -0.04 0.08 -0.18 0.45 0.49 0.50 0.36 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 -0.05 0.05 0.02 0.01 0.03 -0.01 0.01 0.02 0.01 -0.02 -0.06 -0.04 0.06 0.00 0.00 0.01 0.01 0.04 0.02 -0.04 -0.08 0.03 -0.14 -0.09 0.04 -0.51 -0.43 0.61 -0.09 -0.04 0.09 -0.23 -0.15 -0.15 -0.11 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.07 -0.04 0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 -0.07 -0.21 -0.05 0.16 0.48 -0.41 0.63 0.05 -0.03 -0.23 -0.24 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.06 -0.00 0.00 0.00 0.01 0.04 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.26 0.21 0.63 -0.00 -0.01 -0.02 0.04 -0.05 -0.00 -0.07 -0.48 -0.49 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.03 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.03 0.02 -0.02 -0.05 0.02 -0.03 -0.02 -0.01 -0.04 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.23 0.19 0.57 -0.02 0.06 0.20 -0.18 0.28 0.02 0.07 0.44 0.46 0.00 0.00 -0.00 0.01 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.02 -0.02 0.01 -0.03 -0.00 0.01 -0.01 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.01 -0.09 0.03 0.20 0.50 -0.46 -0.33 0.61 0.09 0.00 -0.02 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.07 -0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.03 -0.03 -0.09 -0.10 -0.29 0.24 -0.20 0.37 0.04 -0.07 0.24 0.77 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 97.10173 414.53674 852.62817 1091.20655 0.99998 -0.00627 9.3E-4 0.00626 0.99996 0.00607 -9.7E-4 -0.00607 0.99998 asymmetric 1 0.20894 0.10158 0.07937 4.35363 2.11668 1.65390 472976.4 167.39 259.91 299.49 378.13 428.03 480.72 589.70 792.29 857.82 880.11 907.50 1073.69 1162.02 1221.15 1279.25 1302.29 1358.90 1402.14 1433.57 1452.06 1493.42 1525.48 1600.17 1622.99 1678.25 1697.88 1755.39 1770.97 1812.68 1906.83 1945.49 1958.17 1979.60 2014.24 2032.63 2036.01 2110.86 2121.31 2129.04 2154.81 4358.30 4410.28 4419.00 4422.46 4451.53 4474.36 4488.08 4508.43 4598.16 4614.53 4627.02 4662.91 4664.52 0.180147 0.187815 0.188760 0.148354 -273.971666 -273.963998 -273.963054 -274.003460 117.856 30.079 85.041 0.000 0.000 1.377 0.889 2.981 39.630 0.889 2.981 27.447 116.078 24.118 16.586 1 0.608 1.936 3.160 2 0.630 1.866 2.322 3 0.641 1.828 2.060 4 0.670 1.741 1.643 5 0.691 1.678 1.431 6 0.716 1.607 1.240 7 0.774 1.449 0.927 8 0.906 1.138 0.543 9 0.954 1.040 0.456 10 0.971 1.007 0.430 0.578125e-68 -68.237978 -157.123751 0.420631e+15 14.623902 33.672778 0.345730e-81 -81.461263 -187.571489 1 0.175800e+01 0.245019 0.564177 2 0.111158e+01 0.045941 0.105783 3 0.954869e+00 -0.020056 -0.046181 4 0.738026e+00 -0.131928 -0.303776 5 0.640151e+00 -0.193717 -0.446051 6 0.557805e+00 -0.253518 -0.583746 7 0.431707e+00 -0.364811 -0.840008 8 0.284803e+00 -0.545456 -1.255959 9 0.251423e+00 -0.599596 -1.380620 10 0.241159e+00 -0.617697 -1.422301 0.251546e+02 1.400617 3.225040 1 0.232772e+01 0.366931 0.844890 2 0.171886e+01 0.235240 0.541659 3 0.157786e+01 0.198068 0.456067 4 0.139145e+01 0.143468 0.330346 5 0.131228e+01 0.118025 0.271764 6 0.124910e+01 0.096596 0.222421 7 0.116058e+01 0.064677 0.148923 8 0.107542e+01 0.031580 0.072715 9 0.105965e+01 0.025164 0.057943 10 0.105512e+01 0.023302 0.053654 0.200000e+01 0.301030 0.693147 0.376092e+08 7.575294 17.442760 0.222311e+06 5.346960 12.311831 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6361 -0.0730 -0.1377 0.6550 -48.6528 -45.2600 -44.8222 -1.3551 -0.2750 0.3606 -2.4078 0.9850 1.4228 -1.3551 -0.2750 0.3606 -12.6574 -0.6735 0.3861 1.8055 -1.0124 -2.3129 -0.2783 -0.0907 -1.9891 -0.1088 -749.4464 -323.7448 -131.5373 -9.9792 -6.3903 -8.2978 2.8453 -0.2460 0.6341 -168.4071 -138.4423 -75.9388 -1.4828 1.3584 1.1362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -274.1518137 0.784377 0. 0.750223 2.245E-9 8.861E-6 0.1801472 0.1878154 0.7117699,-1.5532817,0.8415117,-0.695194,0.5781847,0.9630169 C01 [X(C7H13)] 0.1308073 0.1919987 -0.1114662 0.0006579 0.0117002 0.0083312 -0.1627875 -0.4063433 0.106424 0.0956413 0.1100068 -0.0040945 0.00423 0.0341422 -0.0051508 0.0350587 0.2722936 -0.076303 -0.0633681 -0.1231664 0.1034065 -0.0362713 -0.1253112 0.1186105 0.1728039 -0.0623334 -0.0072106 0.1126942 0.295221 -0.0665231 0.1425066 0.1751124 -0.0994094 -0.042541 0.0869666 0.0967025 -0.0595611 0.0628385 0.0653977 0.0716775 -0.0372781 -0.0442631 -0.0073588 0.0560645 0.0076392 0.0045083 0.0143872 0.0792405 0.1359379 -0.049965 -0.0118115 -0.0321106 0.066067 -0.0467089 0.0130782 -0.0510707 0.1399409 0.0081501 0.0456951 -0.0435516 0.0541387 0.0828047 -0.0452156 -0.0594182 -0.088722 -0.0039643 0.0717517 0.0302183 -0.0483668 -0.0027036 0.0155938 -0.0229101 0.0183732 -0.0746058 -0.0912154 -0.1085656 0.0223348 -0.0076545 -0.0297524 0.0496167 0.0023392 -0.0306085 -0.017861 0.062041 -0.0015886 -0.0157665 -0.0625459 -0.0597725 0.0181642 0.0520801 -0.0570401 0.0317156 -0.0558654 -0.0093455 -0.0882658 0.0337735 -0.0588778 -0.1987004 -0.0243576 -0.0443393 -0.1336815 0.0475288 -0.0654646 -0.0482733 0.0941659 0.0167077 0.0472015 -0.0126727 0.0833444 0.0370085 -0.094777 0.0343866 0.0290987 0.0801987 0.0108391 -0.0176917 -0.0287694 0.0292768 -0.0374097 -0.1131698 -0.1640091 -0.0300875 -0.0563883 -0.0047598 0.0516104 0.0024429 -0.0237563 -0.0076705 0.0587779 -0.0552959 0.0587901 0.0477185 0.0245404 0.0013679 -0.0480336 0.0782558 -0.084245 -0.0540547 0.0243934 -0.0158103 0.005671 0.0387658 -0.0459215 0.0745905 -0.0632957 0.0910132 -0.0521902 0.0406043 0.0438416 0.0100272 0.0457791 0.1284587 -0.005997 -0.0338985 -0.0841073 0.0315305 -0.0020395 0.0401165 0.0249134 0.0383875 -0.1153158 -0.0094907 0.0288376 0.0156956 0.0235143 -0.1192018 -0.0576874 -0.0251994 -0.0196334 -0.0123145 0.0192282 -0.0278669 0.0336255 0.0222354 0.027486 -0.0226048 -0.0190688 -0.0167234 -0.0175891 -0.0337774 -0.000857 0.0110281 -0.0977593 78.8007113|14.145556|101.3594697|-3.5685447|-14.6806384|71.3539418 0.000004364 0.000011571 0.000011801 -0.000009857 0.000010312 0.000016147 0.000014561 -0.000039898 -0.000027551 -0.000003746 0.000015263 0.000006163 0.000002140 -0.000003411 -0.000003038 -0.000003834 0.000002353 0.000008769 0.000002449 -0.000008771 -0.000000826 -0.000007356 -0.000001384 -0.000005267 0.000005111 -0.000003702 -0.000004136 -0.000009656 0.000010856 0.000003027 -0.000003370 -0.000002441 -0.000005511 -0.000001966 0.000001300 0.000001169 0.000013863 0.000002955 -0.000001257 -0.000003637 0.000001228 0.000000093 -0.000000536 -0.000001284 0.000005517 -0.000000336 0.000003187 -0.000002738 0.000002774 0.000006574 -0.000011194 -0.000001664 -0.000001538 0.000001845 0.000001416 -0.000001925 0.000003924 -0.000000720 -0.000001246 0.000003062 84.0749 AuxInfo=1/0/N:1;2;3;4;5;6;17;7;8;9;10;11;12;13;14;15;16;18;19;20/rA:20nC0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5988,-1.6712,.1306;-1.4206,-.4951,.5769;-.5129,.039,-.4516;.8509,.54,-.0712;1.3795,-.4259,.9968;.844,-1.8131,.6232;-.8954,-2.182,-.7865;-1.2823,-.1818,1.6194;-2.4814,-.5552,.3143;-.9028,.2188,-1.456;.8392,1.5814,.3006;1.5051,.5272,-.9583;.9978,-.1365,1.989;2.4768,-.4121,1.0734;1.4493,-2.2404,-.1927;.9322,-2.5027,1.476;-1.5044,-3.2652,1.1836;-.928,-4.1511,.8957;-2.5423,-3.2698,.8344;-1.3842,-2.9691,2.2313;