Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 70 71 334 (5D, 7F) def2SVP 90 90 C1[X(C15H14BIN)] C1[X(C15H14BIN)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 331.8826699999999 0 2 AuxInfo=1/0/N:26,25,27,24,22,23;3,2,4,1,5,6;14,16,12,13,20,21/E:2*(2,3)(4,5);(1,2)(3,4)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.2;1.3,2.3,3.3,4.3/rA:32nC3C3C3C3C3N2HHHHHC3C3C3HC3HHHBIC3C2C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s12s13;s20;;s22;s23;s24;s25;s22s26;s22;s24;s25;s26;s27;/rC:-.307,2.2739,-.9116;.8301,3.067,-1.3328;1.8692,3.042,-.4734;1.8958,2.3742,.6706;.6608,1.6151,.95;-.21,1.6793,.1413;2.79,3.5857,-.7703;-1.1923,2.1557,-1.5463;.82,3.6078,-2.2757;2.7426,2.2982,1.3423;.5962,.9656,1.8338;-2.9928,1.0761,.0049;-1.742,.1027,1.944;-3.8108,.7014,1.0023;-3.3647,1.4088,-.9689;-3.0676,.1278,2.1548;-1.0343,-.3831,2.6332;-4.9059,.7273,.9625;-3.5823,-.2931,3.0231;-1.567,.4051,.3678;-1.0079,-1.3163,-.9474;1.6084,-1.5688,1.2692;1.4377,-1.084,.0374;2.3448,-.6743,-.8498;3.6396,-.6154,-.4077;3.8985,-1.0401,.9099;2.8854,-1.5344,1.7527;.741,-1.9541,1.8745;2.043,-.373,-1.902;4.4979,-.2785,-1.0202;4.9285,-1.0029,1.2856;3.1763,-1.8709,2.7633; /usr/local/CompChem/Gaussian/g16/g16 Output=26_PhI_p.log chk=26_PhI_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=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 coments 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 17 20 21 22 22 22 23 24 24 25 25 26 26 27 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 28 21 23 23 27 28 24 25 29 26 30 27 31 32 1.4489 1.2131 1.0957 1.3486 1.087 1.325 1.1097 1.4763 1.0835 1.1902 1.0987 1.8752 1.3432 1.0942 1.6171 1.3425 1.1008 1.6145 1.4865 1.0961 1.0937 2.489 2.2373 2.6466 1.3347 1.3658 1.1257 1.3334 1.3695 1.1353 1.4083 1.1069 1.4075 1.097 1.1043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 13 6 6 6 12 12 13 20 23 23 27 21 21 22 23 23 25 24 24 26 25 25 27 22 22 26 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 17 20 20 20 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 28 12 13 21 13 21 21 23 27 28 28 22 24 24 25 29 29 26 30 30 27 31 31 26 32 32 22 117.2491 121.6563 120.959 114.1631 121.1422 124.6846 125.0965 117.371 117.4705 113.943 125.8947 120.0237 117.1118 120.3566 122.3782 132.4311 112.3384 114.2509 122.59 104.7467 128.7263 123.0119 104.8796 128.6234 112.2617 125.0891 122.4659 112.2845 125.6013 121.9234 123.1078 109.2065 108.8837 105.7208 101.6123 114.0594 117.1871 86.8281 115.9178 121.4649 122.5969 115.4499 114.0807 129.6929 116.2104 121.157 122.6198 117.5693 124.58 117.8368 122.2621 118.8655 118.8611 118.0266 124.2364 117.7369 119.8313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 20 16 16 16 17 17 17 12 12 18 18 13 6 12 13 20 20 27 27 28 28 23 23 28 28 23 27 21 21 22 22 23 23 29 29 24 24 30 30 25 25 31 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 20 20 20 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 17 17 20 20 20 20 20 20 16 16 16 16 28 21 21 21 23 23 23 23 23 23 27 27 27 27 28 28 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 28 28 6 12 21 6 12 21 13 19 13 19 22 23 23 23 22 24 21 24 21 24 26 32 26 32 17 17 25 29 25 29 26 30 26 30 27 31 27 31 22 32 22 32 -0.255 178.6386 -176.0599 2.8338 0.8419 -166.9143 176.6777 8.9216 -0.3762 176.6776 -179.2247 -2.1709 0.5219 176.2138 -176.5292 -0.8373 -0.055 175.5489 -176.0246 -0.4207 -0.6788 166.8973 -176.187 -8.6108 -47.1808 -157.3284 75.9495 142.7046 32.557 -94.1651 172.579 -2.5856 13.1771 -161.9875 -134.1579 -19.2303 107.8239 68.1728 -176.8996 -49.8454 -173.2292 1.8048 -12.6979 162.3361 131.601 -24.0497 134.2125 19.0465 -105.9445 -66.7485 178.0855 53.0946 -0.3516 -175.5948 174.9592 -0.284 68.7006 45.9403 165.9366 -75.5642 76.7033 -112.3945 175.8316 6.6448 -5.7703 -174.9571 -1.9752 178.1037 179.6466 -0.2745 -66.1829 112.1069 -176.2471 5.0208 -6.9403 174.3276 2.518 -178.8708 -178.7702 -0.159 1.1743 179.9356 -177.5327 1.2287 -1.4572 178.4691 179.7814 -0.2923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 353 A 334 A 590 353 1458.4708635843 32 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. local minimum Step number 28 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00152 0.00352 0.00660 0.00794 0.01020 0.01322 0.01457 0.01794 0.01859 0.01917 0.01984 0.02020 0.02076 0.02146 0.02234 0.02268 0.02306 0.02352 0.02411 0.02489 0.02695 0.02742 0.02780 0.02891 0.02902 0.02938 0.03251 0.04588 0.06150 0.07330 0.08487 0.10082 0.11095 0.11871 0.14607 0.15506 0.15846 0.15888 0.15994 0.15999 0.15999 0.16000 0.16004 0.16005 0.16022 0.16053 0.16194 0.16749 0.19342 0.20675 0.21662 0.21861 0.21979 0.22073 0.22358 0.22415 0.23020 0.24412 0.26617 0.30277 0.30744 0.31681 0.32647 0.32811 0.32991 0.33276 0.33925 0.34032 0.34119 0.34276 0.34384 0.34507 0.35156 0.35411 0.35566 0.38680 0.41483 0.43203 0.47961 0.48260 0.51564 0.51898 0.53167 0.54680 0.55725 0.57624 0.58599 0.80739 1.04750 -4.00639944e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.61347 2.53988 2.06136 2.63512 2.05988 2.62512 2.06288 2.62230 2.05867 2.53323 2.05717 3.02118 2.54437 2.06689 3.03908 2.54622 2.06689 3.03109 2.80536 2.06845 2.06880 4.92117 4.33177 6.28486 2.60813 2.64792 2.06587 2.60654 2.64815 2.06606 2.63985 2.06644 2.64042 2.06436 2.06612 2.12453 2.13776 2.02078 2.07650 2.08471 2.12197 2.07512 2.10352 2.10452 2.07697 2.12447 2.08163 2.12387 2.13721 2.02210 2.08937 2.09146 2.10161 2.14760 1.86804 2.26744 2.14166 1.86720 2.27100 1.95342 2.19535 2.13421 1.95697 2.19253 2.13313 2.29758 1.94821 2.00312 1.86262 1.77871 1.94555 1.92718 1.41673 2.04689 2.11982 2.11647 1.96911 2.05697 2.17661 2.04602 2.12324 2.11392 2.09788 2.09171 2.09358 2.10230 2.09057 2.09029 2.09666 2.09201 2.09450 2.04755 0.00355 3.14118 -3.12106 0.01656 -0.00361 3.09689 3.12208 -0.06061 -0.00189 3.13255 -3.13942 -0.00499 0.00039 3.12609 -3.13404 -0.00835 -0.00043 -3.13806 -3.12652 0.01903 0.00201 -3.09824 3.13989 0.03963 -1.06152 -3.07401 1.06814 2.03869 0.02619 -2.11483 3.12963 0.00938 0.00291 -3.11735 -2.16360 -0.01730 2.03842 0.99424 3.14054 -1.08692 -3.08917 0.01699 -0.02703 3.07914 2.98328 -0.05889 2.13519 0.02671 -2.04215 -1.09384 3.08087 1.01201 0.01637 -3.09119 3.13749 0.02993 0.77607 0.76051 2.89186 -1.42736 1.06764 -1.67421 -2.71389 -0.00418 0.43126 3.14097 0.00236 -3.13284 3.14040 0.00520 -1.35113 1.79417 2.69482 -0.44966 0.00479 -3.13968 -0.00359 3.13333 3.14087 -0.00539 0.00212 3.13527 -3.13480 -0.00165 -0.00148 3.13371 -3.13463 0.00056 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00004 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 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 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-0.00002 -0.00042 -0.00042 -0.00002 -0.00052 -0.00012 0.00002 0.00000 0.00011 0.00010 0.00071 0.00061 0.00056 0.00058 0.00001 0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00000 0.00001 2.61350 2.53981 2.06136 2.63508 2.05988 2.62511 2.06289 2.62228 2.05867 2.53326 2.05716 3.02121 2.54436 2.06690 3.03909 2.54622 2.06689 3.03109 2.80538 2.06845 2.06880 4.91999 4.33179 6.28468 2.60812 2.64792 2.06587 2.60653 2.64814 2.06605 2.63985 2.06644 2.64041 2.06436 2.06612 2.12454 2.13774 2.02079 2.07650 2.08468 2.12201 2.07513 2.10353 2.10451 2.07697 2.12449 2.08161 2.12386 2.13722 2.02209 2.08937 2.09148 2.10159 2.14759 1.86806 2.26742 2.14154 1.86721 2.27112 1.95341 2.19534 2.13424 1.95696 2.19250 2.13317 2.29764 1.94819 2.00310 1.86257 1.77869 1.94565 1.92722 1.41652 2.04690 2.11983 2.11645 1.96950 2.05676 2.17661 2.04602 2.12324 2.11392 2.09788 2.09170 2.09359 2.10229 2.09057 2.09029 2.09666 2.09200 2.09451 2.04789 0.00353 3.14116 -3.12108 0.01655 -0.00362 3.09680 3.12207 -0.06070 -0.00186 3.13261 -3.13940 -0.00493 0.00037 3.12606 -3.13410 -0.00841 -0.00044 -3.13810 -3.12653 0.01899 0.00204 -3.09813 3.13995 0.03978 -1.06151 -3.07395 1.06822 2.03861 0.02617 -2.11484 3.12957 0.00937 0.00282 -3.11738 -2.16352 -0.01727 2.03853 0.99429 3.14054 -1.08684 -3.08938 0.01694 -0.02713 3.07919 2.98371 -0.05858 2.13518 0.02676 -2.04222 -1.09376 3.08101 1.01203 0.01649 -3.09120 3.13756 0.02986 0.77543 0.76062 2.89195 -1.42721 1.06762 -1.67463 -2.71431 -0.00420 0.43074 3.14085 0.00237 -3.13284 3.14051 0.00530 -1.35041 1.79478 2.69538 -0.44908 0.00481 -3.13965 -0.00359 3.13336 3.14086 -0.00538 0.00211 3.13526 -3.13484 -0.00168 -0.00148 3.13373 -3.13463 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.001173 0.000264 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.003166e-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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 17 20 21 22 22 22 23 24 24 25 25 26 26 27 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 28 21 23 23 27 28 24 25 29 26 30 27 31 32 1.383 1.344 1.0908 1.3944 1.09 1.3892 1.0916 1.3877 1.0894 1.3405 1.0886 1.5987 1.3464 1.0938 1.6082 1.3474 1.0937 1.604 1.4845 1.0946 1.0948 2.6042 2.2923 3.3258 1.3802 1.4012 1.0932 1.3793 1.4013 1.0933 1.3969 1.0935 1.3972 1.0924 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 13 6 6 6 12 12 13 20 23 23 27 21 21 22 23 23 25 24 24 26 25 25 27 22 22 26 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 17 20 20 20 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 28 12 13 21 13 21 21 23 27 28 28 22 24 24 25 29 29 26 30 30 27 31 31 26 32 32 22 121.7265 122.4845 115.7824 118.9749 119.445 121.5797 118.8956 120.523 120.5801 119.0018 121.7233 119.2687 121.6885 122.453 115.8581 119.7123 119.8319 120.4136 123.0481 107.0306 129.9146 122.7078 106.9828 130.1189 111.9229 125.7845 122.281 112.1259 125.6228 122.2193 131.6415 111.6244 114.7704 106.7205 101.9128 111.4719 110.4195 81.1726 117.2784 121.4568 121.2645 112.8218 117.8559 124.7108 117.2282 121.6529 121.1187 120.1998 119.8461 119.9535 120.4527 119.7807 119.7648 120.1295 119.8632 120.0063 117.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 20 16 16 16 17 17 17 12 12 18 18 13 6 12 13 20 20 27 27 28 28 23 23 28 28 23 27 21 21 22 22 23 23 29 29 24 24 30 30 25 25 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 20 20 20 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 17 17 20 20 20 20 20 20 16 16 16 16 28 21 21 21 23 23 23 23 23 23 27 27 27 27 28 28 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 28 28 6 12 21 6 12 21 13 19 13 19 22 23 23 23 22 24 21 24 21 24 26 32 26 32 17 17 25 29 25 29 26 30 26 30 27 31 27 31 22 32 22 0.2035 179.9761 -178.8236 0.949 -0.2067 177.4389 178.8819 -3.4725 -0.1081 179.4818 -179.8757 -0.2857 0.0222 179.1115 -179.5675 -0.4782 -0.0246 -179.7974 -179.1366 1.0906 0.1154 -177.5162 179.9024 2.2707 -60.8207 -176.1281 61.2001 116.8081 1.5007 -121.1711 179.3149 0.5374 0.1666 -178.6109 -123.9652 -0.9913 116.7931 56.9656 179.9394 -62.2761 -176.9967 0.9736 -1.5486 176.4217 170.9293 -3.3744 122.3372 1.5305 -117.0064 -62.6726 176.5207 57.9838 0.9377 -177.1121 179.7646 1.7148 44.4653 43.5742 165.6911 -81.7814 61.1712 -95.9252 -155.4946 -0.2395 24.7092 179.9644 0.135 -179.4986 179.9315 0.2979 -77.4138 102.7982 154.4019 -25.7635 0.2746 -179.8907 -0.2058 179.5268 179.9585 -0.3089 0.1213 179.6378 -179.611 -0.0945 -0.0847 179.5484 -179.6013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0287952980 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.8826699999999 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3.223797 4.093717 3.675047 4.076088 3.615555 5.034572 4.998136 2.292274 0.000000 4.575174 5.050324 4.760093 3.915784 3.328332 3.734205 5.501772 5.184790 5.947924 4.114483 3.080736 5.637110 3.894505 6.098092 6.435416 5.224735 3.254181 7.179142 5.820776 4.035560 4.065287 0.000000 3.795090 4.268021 4.275389 3.811190 3.290611 3.298440 5.036573 4.265502 5.023835 4.299229 3.460133 5.309581 4.138890 6.046737 5.927010 5.474150 3.821461 7.139636 6.259274 3.738404 3.325804 1.380165 0.000000 3.704555 3.748393 3.701461 3.613141 3.573714 3.632260 4.250418 4.244103 4.326314 4.102696 4.055987 5.961021 5.176146 6.864255 6.404262 6.474354 4.989422 7.939492 7.332947 4.503550 4.153359 2.444474 1.379324 0.000000 4.445290 4.137826 3.622905 3.456063 3.843034 4.322790 3.885441 5.192420 4.727468 3.595713 4.267567 6.862775 5.897083 7.677149 7.345775 7.185708 5.594799 8.743318 7.967854 5.412919 5.439140 2.808623 2.373823 1.401341 0.000000 5.127928 4.928040 4.153389 3.536428 3.861079 4.665131 4.431646 5.979827 5.688691 3.321324 3.953904 7.137886 5.742205 7.737325 7.781245 7.014836 5.234333 8.796849 7.645569 5.637116 5.943540 2.425126 2.735189 2.425826 1.396947 0.000000 5.187572 5.337181 4.691646 3.768813 3.617644 4.407962 5.215663 5.979923 6.235170 3.608928 3.362371 6.585325 4.820777 7.005749 7.372423 6.093139 4.136305 8.064372 6.614250 5.033206 5.372809 1.401221 2.375070 2.810019 2.425346 1.397249 0.000000 5.056520 5.741755 5.533444 4.575305 3.728398 4.038427 6.359302 5.567004 6.679955 4.775673 3.221574 5.475033 3.429755 5.736265 6.376805 4.695614 2.604172 6.783913 5.157756 3.925294 3.946444 1.093213 2.162114 3.428740 3.901719 3.423557 2.179115 0.000000 3.581742 3.565215 3.843139 4.110236 4.110202 3.871359 4.341163 3.914306 3.893701 4.755929 4.762762 6.052908 5.686273 7.105245 6.322742 6.922108 5.664633 8.146719 7.860668 4.742363 4.108834 3.430325 2.163472 1.093312 2.177776 3.423125 3.903257 4.322597 0.000000 4.862548 4.265292 3.705534 3.863807 4.529423 4.985990 3.674553 5.598732 4.649988 3.957445 5.089968 7.577747 6.835812 8.471432 7.951181 8.089670 6.607992 9.513905 8.907386 6.220963 6.244880 3.902113 3.371864 2.164437 1.093516 2.161637 3.414553 4.995220 2.510628 0.000000 5.939573 5.562781 4.590731 3.991627 4.557262 5.508317 4.646305 6.856069 6.280283 3.505376 4.617934 8.018057 6.597715 8.569233 8.657781 7.819125 6.060231 9.602335 8.390648 6.566342 7.015531 3.413418 3.827584 3.414012 2.158876 1.092414 2.158977 4.326372 4.325293 2.485519 0.000000 6.030475 6.197798 5.435563 4.353771 4.186746 5.117167 5.920064 6.855496 7.143494 3.979832 3.691335 7.126437 5.119360 7.364141 7.995028 6.295694 4.291593 8.379574 6.650612 5.625334 6.141420 2.164369 3.372960 3.903336 3.414701 2.162328 1.093342 2.513038 4.996583 4.314474 2.486343 0.000000 C15H14BIN(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 0 0 0 0 0 0 0 0 0 0 0 0 331.8826699999999 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,21,6;26,25,27,24,22,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4IC3C2C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s23;s24;s25;s22s26;s22;s24;s25;s26;s27;/rC:.1383,1.4293,-1.6028;1.2918,1.9777,-2.1332;2.3125,2.3707,-1.2682;2.1364,2.2005,.0992;.9516,1.6449,.5609;-.0244,1.27,-.2782;3.2372,2.7986,-1.66;-.6876,1.0854,-2.227;1.3845,2.0894,-3.2135;2.909,2.4781,.8152;.7531,1.4892,1.6198;-2.6458,1.6315,-.0921;-1.5006,.6394,1.8899;-3.2563,1.9646,1.0608;-2.9983,1.9661,-1.0719;-2.5815,1.3641,2.2389;-.9029,.0819,2.6167;-4.1546,2.583,1.154;-2.9649,1.4875,3.2569;-1.4008,.6879,.2897;-1.6407,-1.4149,-.5906;1.7971,-1.409,1.5791;1.5798,-1.5677,.2254;2.5074,-1.2901,-.7569;3.7598,-.8186,-.3412;4.0285,-.6423,1.0183;3.0548,-.9358,1.9764;1.0221,-1.6454,2.3129;2.2808,-1.433,-1.8169;4.53,-.5924,-1.0838;5.0092,-.28,1.3351;3.2753,-.8022,3.0389; 0.4295077 0.2526466 0.2180071 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 32 MxSgA2= 32. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 32 MxSgA2= 32. 1 0.7611 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 C C C C C N H H H H H C C C H C H H H B I C C C C C C H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 -0.00061 0.00090 -0.00047 0.00070 -0.00035 0.00090 0.00002 0.00004 -0.00006 -0.00004 0.00031 0.00056 0.00181 0.00052 0.00007 0.00006 0.00002 -0.00006 0.00001 0.00456 0.00013 -0.02120 0.50693 -0.02320 0.05294 -0.00442 0.05379 0.01084 0.01102 0.00244 0.00032 0.00250 -0.68041 1.00670 -0.52780 0.78626 -0.39501 0.29167 0.10974 0.16833 -0.25398 -0.15835 1.40506 0.62539 2.03050 0.58369 0.31704 0.06593 0.07136 -0.28147 0.04158 6.54335 0.11274 -23.83699 569.88359 -26.07976 59.51380 -4.96750 60.47329 48.46875 49.27253 10.89315 1.42439 11.18001 -0.24279 0.35921 -0.18833 0.28056 -0.14095 0.10408 0.03916 0.06007 -0.09063 -0.05650 0.50136 0.22316 0.72453 0.20828 0.11313 0.02352 0.02546 -0.10044 0.01484 2.33483 0.04023 -8.50563 203.34864 -9.30591 21.23600 -1.77253 21.57837 17.29486 17.58166 3.88695 0.50826 3.98930 -0.22696 0.33580 -0.17606 0.26227 -0.13176 0.09729 0.03661 0.05615 -0.08472 -0.05282 0.46868 0.20861 0.67730 0.19470 0.10575 0.02199 0.02380 -0.09389 0.01387 2.18263 0.03761 -7.95116 190.09271 -8.69927 19.85167 -1.65698 20.17172 16.16744 16.43555 3.63356 0.47513 3.72925 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 -0.001099 -0.003273 -0.000875 -0.002141 -0.002761 0.003597 -0.000596 -0.000766 -0.001108 -0.000831 -0.003925 -0.000144 0.000770 -0.000592 0.000668 0.001476 -0.000153 0.001094 0.000540 0.004846 0.065734 -0.005538 0.707633 0.042599 0.021715 0.027200 0.018711 -0.008273 -0.001462 0.005442 0.001603 -0.001506 0.002942 0.005418 0.002068 0.004482 0.005502 0.002522 0.001505 0.002357 0.001459 0.001909 0.002141 0.000801 -0.001192 0.001545 0.000935 -0.001879 -0.002469 -0.000488 -0.000831 -0.003016 -0.035181 -0.046458 -0.380576 -0.066580 -0.001676 -0.035574 -0.002807 -0.004364 -0.006567 -0.003263 -0.002046 -0.003304 -0.001844 -0.002144 -0.001194 -0.002341 -0.002742 -0.006119 -0.000909 -0.001590 -0.000351 -0.001077 0.001785 -0.000658 0.000422 -0.000953 -0.001603 0.000402 0.002622 -0.000606 0.000291 -0.001830 -0.030553 0.051996 -0.327057 0.023981 -0.020040 0.008374 -0.015904 0.012638 0.008028 -0.002179 0.000443 0.004810 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 -0.000367 -0.001319 0.001427 -0.000151 -0.001104 -0.004835 0.000886 -0.001486 -0.000037 0.001750 -0.001447 -0.003479 -0.002292 -0.001700 -0.002149 -0.000331 -0.001138 -0.000722 -0.000303 -0.005376 -0.012917 -0.003328 -0.011035 0.021644 0.001316 0.007128 -0.003787 0.001642 0.004804 0.002795 0.000096 -0.001556 0.001187 -0.000569 0.000385 -0.000961 0.000059 -0.002931 -0.000050 0.000655 -0.000004 0.000915 -0.001221 -0.001611 -0.003147 -0.001116 0.000132 -0.001285 -0.002879 -0.000617 -0.001075 -0.003179 0.027006 0.022779 0.404650 -0.044365 0.013284 0.007550 0.018851 -0.001423 -0.010137 -0.004218 0.000269 0.004753 -0.002434 0.001446 -0.001105 0.003148 0.003407 0.001861 -0.000325 -0.001342 -0.001089 0.001711 0.006918 0.001321 0.002750 0.003054 -0.000002 0.000363 0.001360 0.000433 0.000318 0.002053 -0.001638 -0.061914 0.040008 -0.032991 0.011251 -0.018966 0.009862 -0.009871 -0.006194 -0.001226 -0.001234 -0.002783 -0.4115 0.3103 0.857 0.898 0.2987 0.3231 -0.1557 0.9025 -0.4015 -0.0033 -8.0E-4 0.0041 -0.442 -0.106 0.549 -0.158 -0.038 0.196 -0.147 -0.036 0.183 1 C 13 0.954 0.0942 0.2846 -0.2589 -0.2198 0.9406 -0.1511 0.971 0.1853 -0.0036 -0.0023 0.0059 -0.479 -0.312 0.792 -0.171 -0.111 0.282 -0.16 -0.104 0.264 2 C 13 -0.6243 0.3866 0.6788 0.7083 -0.0865 0.7006 0.3295 0.9182 -0.2198 -0.0022 -7.0E-4 0.0028 -0.292 -0.09 0.382 -0.104 -0.032 0.136 -0.097 -0.03 0.127 3 C 13 0.4232 -0.3098 0.8514 0.9039 0.2094 -0.373 -0.0627 0.9275 0.3686 -0.004 -0.0018 0.0057 -0.532 -0.239 0.771 -0.19 -0.085 0.275 -0.177 -0.08 0.257 4 C 13 -0.323 -0.3488 0.8798 0.9405 -0.0144 0.3396 -0.1058 0.9371 0.3327 -0.0041 -0.0027 0.0068 -0.552 -0.365 0.917 -0.197 -0.13 0.327 -0.184 -0.122 0.306 5 C 13 0.2372 -0.0692 0.969 0.6364 0.7647 -0.1012 0.734 -0.6406 -0.2254 -0.007 -0.0017 0.0087 -0.269 -0.067 0.336 -0.096 -0.024 0.12 -0.09 -0.022 0.112 6 N 14 -0.5652 0.2998 0.7685 0.7524 -0.1948 0.6293 0.3383 0.9339 -0.1154 -0.001 -9.0E-4 0.0019 -0.533 -0.463 0.996 -0.19 -0.165 0.355 -0.178 -0.154 0.332 7 H 1 -0.2452 0.2057 0.9474 0.8994 0.4129 0.1431 -0.3618 0.8872 -0.2863 -0.0021 -0.0013 0.0034 -1.095 -0.717 1.812 -0.391 -0.256 0.647 -0.365 -0.239 0.604 8 H 1 0.9969 0.0423 0.0664 -0.0781 0.4226 0.9029 -0.0101 0.9053 -0.4246 -0.0011 -9.0E-4 0.002 -0.592 -0.459 1.051 -0.211 -0.164 0.375 -0.197 -0.153 0.351 9 H 1 -0.4213 -0.2031 0.8839 0.8095 -0.5237 0.2655 0.4089 0.8274 0.3851 -0.0019 -0.0017 0.0036 -1.017 -0.887 1.905 -0.363 -0.317 0.68 -0.339 -0.296 0.635 10 H 1 0.1672 0.7043 -0.69 0.9755 -0.0167 0.2193 -0.1429 0.7098 0.6898 -0.005 -0.0042 0.0092 -2.658 -2.227 4.885 -0.948 -0.795 1.743 -0.886 -0.743 1.629 11 H 1 0.7738 0.61 0.1707 0.1031 -0.3872 0.9162 -0.625 0.6913 0.3625 -0.0032 -0.0014 0.0046 -0.435 -0.187 0.622 -0.155 -0.067 0.222 -0.145 -0.063 0.208 12 C 13 -0.0371 0.7846 -0.6189 0.7784 0.4111 0.4744 0.6267 -0.4641 -0.626 -0.0033 -0.0024 0.0056 -0.437 -0.317 0.753 -0.156 -0.113 0.269 -0.146 -0.106 0.251 13 C 13 -0.0118 -0.5605 0.8281 0.9266 0.3053 0.2198 -0.376 0.7699 0.5157 -0.003 -0.0014 0.0044 -0.403 -0.19 0.593 -0.144 -0.068 0.212 -0.134 -0.063 0.198 14 C 13 -0.2421 -0.2016 0.9491 0.6871 0.655 0.3144 -0.685 0.7282 -0.0201 -0.0016 -0.0013 0.003 -0.873 -0.704 1.577 -0.312 -0.251 0.563 -0.291 -0.235 0.526 15 H 1 0.0481 0.9907 -0.1272 0.5637 0.0782 0.8223 0.8246 -0.1113 -0.5547 -0.0019 -4.0E-4 0.0024 -0.261 -0.06 0.32 -0.093 -0.021 0.114 -0.087 -0.02 0.107 16 C 13 0.3157 0.9464 -0.0679 0.7909 -0.223 0.5698 -0.5242 0.2336 0.8189 -0.0029 -0.0019 0.0049 -1.572 -1.017 2.589 -0.561 -0.363 0.924 -0.524 -0.339 0.864 17 H 1 -0.0094 -0.6651 0.7467 0.482 0.6513 0.5861 0.8761 -0.3654 -0.3145 -0.001 -6.0E-4 0.0016 -0.525 -0.337 0.862 -0.187 -0.12 0.308 -0.175 -0.113 0.288 18 H 1 0.0393 0.9744 -0.2215 0.6794 0.1365 0.7209 0.7327 -0.1788 -0.6566 -9.0E-4 -7.0E-4 0.0016 -0.489 -0.353 0.842 -0.174 -0.126 0.3 -0.163 -0.118 0.281 19 H 1 0.4148 0.9001 -0.1334 0.3563 -0.0257 0.934 0.8373 -0.435 -0.3313 -0.0058 -0.0031 0.0089 -0.993 -0.531 1.523 -0.354 -0.189 0.544 -0.331 -0.177 0.508 20 B 11 -0.2683 -0.6034 0.7509 -0.0625 0.7888 0.6115 0.9613 -0.1171 0.2494 -0.0389 -0.0354 0.0743 -4.18 -3.808 7.988 -1.492 -1.359 2.85 -1.394 -1.27 2.665 21 I 127 -0.1003 0.89 0.4448 0.9677 0.1912 -0.1644 0.2314 -0.4139 0.8804 -0.077 -0.0101 0.0871 -10.336 -1.351 11.687 -3.688 -0.482 4.17 -3.448 -0.451 3.898 22 C 13 -0.3015 -0.3742 0.877 -0.1238 0.9273 0.3531 0.9454 0.0021 0.3259 -0.4832 -0.3639 0.8471 -64.844 -48.828 113.672 -23.138 -17.423 40.561 -21.63 -16.287 37.917 23 C 13 -0.0688 0.9574 0.2804 0.6739 -0.1626 0.7207 0.7356 0.2385 -0.6341 -0.0778 -0.0101 0.0879 -10.439 -1.351 11.79 -3.725 -0.482 4.207 -3.482 -0.45 3.933 24 C 13 -0.2301 -0.3717 0.8994 -0.266 0.913 0.3093 0.9361 0.1681 0.3089 -0.0281 0.0018 0.0263 -3.769 0.235 3.534 -1.345 0.084 1.261 -1.257 0.078 1.179 25 C 13 -0.1306 0.9257 0.355 -0.2972 -0.3782 0.8767 0.9459 0.009 0.3245 -0.0439 0.014 0.0299 -5.885 1.878 4.007 -2.1 0.67 1.43 -1.963 0.626 1.336 26 C 13 -0.369 -0.3797 0.8483 -0.1694 0.9249 0.3403 0.9139 0.0181 0.4056 -0.0285 0.0015 0.027 -3.827 0.203 3.624 -1.366 0.073 1.293 -1.277 0.068 1.209 27 C 13 -0.6105 0.7376 0.2885 0.7883 0.5304 0.312 -0.0771 -0.418 0.9052 -0.0096 -0.0077 0.0173 -5.114 -4.125 9.239 -1.825 -1.472 3.297 -1.706 -1.376 3.082 28 H 1 -0.4971 0.8675 0.0191 0.6967 0.3859 0.6048 -0.5173 -0.3139 0.7962 -0.0095 -0.0076 0.0171 -5.045 -4.055 9.1 -1.8 -1.447 3.247 -1.683 -1.353 3.036 29 H 1 -0.3744 0.8916 -0.2549 0.2834 0.3718 0.884 0.8829 0.2587 -0.3919 -0.0041 -0.004 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-0.000239971 0.000874803 -0.004670720 0.003676940 -0.000448535 0.001050630 0.004038392 0.002917960 -0.000011071 0.004193968 0.002892884 0.006960979 0.042453414 0.015703084 -0.019000943 0.001432419 -0.005528765 -0.027915246 -0.018406039 0.043157173 -0.048489782 -0.006666328 -0.019749812 0.005973958 0.022374360 -0.055171734 0.036150916 -0.002594029 0.017607174 0.007750519 0.001184160 0.001611035 0.041479682 0.003120244 0.010882191 0.014526753 0.006176005 -0.008772459 0.007360043 -0.004757656 0.021315143 -0.009287683 -0.001664260 0.001797231 -0.002361616 -0.000366170 -0.000914305 -0.005352314 0.000741125 -0.005771547 0.214253689 0.046844667 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7621 0.7639 0.7640 0.7634 0.7634 0.7631 0.7630 0.7630 0.7629 0.7628 0.7628 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 0.7627 open 1 1 1 -956.646119966741 -956.646120324878 -0.000000358137 -956.646120350707 -0.000000025829 -956.646120353036 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NGot= 1572864000 LenX= 1572606046 LenY= 1572480996 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -956.6461204 0.762691 0. 0.750094 5.139E-9 1.091E-5 -2.0220698,-0.2507807,2.2728505,5.6320253,0.6309895,-5.781051 C01 [X(C15H14B1I1N1)] 2.2852978 2.2483865 0.3285878 -0.000003499 -0.000012722 0.000031017 0.000007604 0.000006538 0.000004714 -0.000000714 0.000001016 -0.000008089 -0.000006280 -0.000002383 -0.000000067 0.000037518 0.000012556 0.000036018 -0.000026133 -0.000001809 -0.000057716 -0.000000906 0.000000943 0.000001442 0.000001077 -0.000002209 -0.000003835 -0.000002307 -0.000000638 -0.000000354 -0.000000858 -0.000001605 0.000002545 0.000000110 -0.000007177 -0.000002029 0.000000231 -0.000000453 0.000005551 0.000013919 0.000008810 -0.000014813 0.000001622 0.000013636 0.000000760 0.000001666 -0.000001427 -0.000000822 -0.000007814 -0.000015399 0.000005998 -0.000005311 0.000002210 0.000013444 -0.000000296 0.000001357 -0.000003118 0.000003973 -0.000001556 -0.000000545 -0.000009948 -0.000011653 -0.000007509 0.000003846 0.000009329 -0.000005682 -0.000006617 -0.000009227 -0.000009564 -0.000000003 0.000003292 0.000020324 -0.000014831 -0.000002026 -0.000012301 0.000004708 0.000002092 0.000005315 -0.000004006 -0.000003539 0.000000306 0.000013717 0.000004649 0.000001258 -0.000000102 0.000003117 -0.000002576 -0.000002443 0.000004801 -0.000000631 0.000001951 0.000000009 0.000000560 -0.000000840 -0.000000542 -0.000000108 0.000000967 0.000000013 0.000000507 331.8826699999999 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,21,6;26,25,27,24,22,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4IC3C2C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s23;s24;s25;s22s26;s22;s24;s25;s26;s27;/rC:-.1357,1.8567,-1.135;.9666,2.6616,-1.3582;1.8935,2.8377,-.3314;1.6781,2.2003,.8839;.5488,1.4087,1.0376;-.337,1.2452,.0449;2.777,3.4608,-.4829;-.8859,1.6644,-1.9031;1.0933,3.1393,-2.3298;2.3794,2.2943,1.7122;.3233,.8866,1.9659;-2.9885,1.2651,.1243;-1.8225,-.2201,1.7547;-3.6852,1.1288,1.2683;-3.3344,1.8743,-.7157;-2.9967,.2353,2.2335;-1.1955,-.9288,2.3034;-4.6542,1.5888,1.4863;-3.437,-.0296,3.2001;-1.658,.3743,.2741;-1.6056,-1.3215,-1.2673;1.7068,-1.7116,1.0569;1.5705,-1.4252,-.2863;2.5012,-.7436,-1.0424;3.6686,-.3199,-.3932;3.8534,-.5868,.9655;2.88,-1.2797,1.6898;.9336,-2.256,1.6055;2.3407,-.5423,-2.105;4.4386,.2174,-.9538;4.7687,-.2586,1.4633;3.0355,-1.4911,2.7512; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 90 C1[X(C15H14BIN)] 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 0 0 0 0 0 0 0 0 0 0 0 0 331.8826699999999 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,21,6;26,25,27,24,22,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4IC3C2C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s23;s24;s25;s22s26;s22;s24;s25;s26;s27;/rC:-.1357,1.8567,-1.135;.9666,2.6616,-1.3582;1.8935,2.8377,-.3314;1.6781,2.2003,.8839;.5488,1.4087,1.0376;-.337,1.2452,.0449;2.777,3.4608,-.4829;-.8859,1.6644,-1.9031;1.0933,3.1393,-2.3298;2.3794,2.2943,1.7122;.3233,.8866,1.9659;-2.9885,1.2651,.1243;-1.8225,-.2201,1.7547;-3.6852,1.1288,1.2683;-3.3344,1.8743,-.7157;-2.9967,.2353,2.2335;-1.1955,-.9288,2.3034;-4.6542,1.5888,1.4863;-3.437,-.0296,3.2001;-1.658,.3743,.2741;-1.6056,-1.3215,-1.2673;1.7068,-1.7116,1.0569;1.5705,-1.4252,-.2863;2.5012,-.7436,-1.0424;3.6686,-.3199,-.3932;3.8534,-.5868,.9655;2.88,-1.2797,1.6898;.9336,-2.256,1.6055;2.3407,-.5423,-2.105;4.4386,.2174,-.9538;4.7687,-.2586,1.4633;3.0355,-1.4911,2.7512; coments 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 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "26_PhI_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 16 17 20 21 22 22 22 23 24 24 25 25 26 26 27 2 6 8 3 9 4 7 5 10 6 11 20 14 15 20 16 17 20 16 18 19 28 21 23 23 27 28 24 25 29 26 30 27 31 32 1.383 1.344 1.0908 1.3944 1.09 1.3892 1.0916 1.3877 1.0894 1.3405 1.0886 1.5987 1.3464 1.0938 1.6082 1.3474 1.0937 1.604 1.4845 1.0946 1.0948 2.6042 2.2923 3.3258 1.3802 1.4012 1.0932 1.3793 1.4013 1.0933 1.3969 1.0935 1.3972 1.0924 1.0933 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 15 16 16 17 12 12 16 13 13 14 13 6 6 6 12 12 13 20 23 23 27 21 21 22 23 23 25 24 24 26 25 25 27 22 22 26 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 16 16 16 17 20 20 20 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 20 20 15 20 20 17 20 20 16 18 18 14 19 19 28 12 13 21 13 21 21 23 27 28 28 22 24 24 25 29 29 26 30 30 27 31 31 26 32 32 22 121.7265 122.4845 115.7824 118.9749 119.445 121.5797 118.8956 120.523 120.5801 119.0018 121.7233 119.2687 121.6885 122.453 115.8581 119.7123 119.8319 120.4136 123.0481 107.0306 129.9146 122.7078 106.9828 130.1189 111.9229 125.7845 122.281 112.1259 125.6228 122.2193 131.6415 111.6244 114.7704 106.7205 101.9128 111.4719 110.4195 81.1726 117.2784 121.4568 121.2645 112.8218 117.8559 124.7108 117.2282 121.6529 121.1187 120.1998 119.8461 119.9535 120.4527 119.7807 119.7648 120.1295 119.8632 120.0063 117.3158 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 15 15 20 20 14 14 14 15 15 15 17 17 20 20 16 20 16 16 16 17 17 17 12 12 18 18 13 6 12 13 20 20 27 27 28 28 23 23 28 28 23 27 21 21 22 22 23 23 29 29 24 24 30 30 25 25 31 31 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 20 20 20 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 20 20 20 20 20 20 14 14 14 14 20 20 20 20 20 20 16 16 16 16 17 17 20 20 20 20 20 20 16 16 16 16 28 21 21 21 23 23 23 23 23 23 27 27 27 27 28 28 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 3 9 3 9 5 20 5 20 4 7 4 7 5 10 5 10 6 11 6 11 1 20 1 20 12 13 21 12 13 21 16 18 16 18 6 13 21 6 13 21 14 19 14 19 28 28 6 12 21 6 12 21 13 19 13 19 22 23 23 23 22 24 21 24 21 24 26 32 26 32 17 17 25 29 25 29 26 30 26 30 27 31 27 31 22 32 22 32 0.2035 179.9761 -178.8236 0.949 -0.2067 177.4389 178.8819 -3.4725 -0.1081 179.4818 -179.8757 -0.2857 0.0222 179.1115 -179.5675 -0.4782 -0.0246 -179.7974 -179.1366 1.0906 0.1154 -177.5162 179.9024 2.2707 -60.8207 -176.1281 61.2001 116.8081 1.5007 -121.1711 179.3149 0.5374 0.1666 -178.6109 -123.9652 -0.9913 116.7931 56.9656 179.9394 -62.2761 -176.9967 0.9736 -1.5486 176.4217 170.9293 -3.3744 122.3372 1.5305 -117.0064 -62.6726 176.5207 57.9838 0.9377 -177.1121 179.7646 1.7148 44.4653 43.5742 165.6911 -81.7814 61.1712 -95.9252 -155.4946 -0.2395 24.7092 179.9644 0.135 -179.4986 179.9315 0.2979 -77.4138 102.7982 154.4019 -25.7635 0.2746 -179.8907 -0.2058 179.5268 179.9585 -0.3089 0.1213 179.6378 -179.611 -0.0945 -0.0847 179.5484 -179.6013 0.0318 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|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. local minimum 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. 0.00063 0.00106 0.00265 0.00306 0.00581 0.00729 0.00754 0.01253 0.01357 0.01408 0.01504 0.01662 0.01728 0.01778 0.01862 0.01868 0.02180 0.02213 0.02297 0.02386 0.02397 0.02547 0.02589 0.02767 0.02964 0.02981 0.03067 0.03099 0.03143 0.03530 0.04034 0.04770 0.06221 0.07920 0.08262 0.09168 0.10504 0.10616 0.10682 0.10830 0.11138 0.11254 0.11420 0.11966 0.12024 0.12120 0.12406 0.13016 0.13582 0.15658 0.17283 0.17831 0.18347 0.19286 0.19417 0.19641 0.20240 0.21905 0.22442 0.24242 0.27725 0.28280 0.30043 0.31326 0.34975 0.35724 0.35841 0.35955 0.35986 0.36143 0.36182 0.36219 0.36442 0.36717 0.37052 0.37170 0.37270 0.37803 0.40689 0.42585 0.44898 0.45839 0.47842 0.49305 0.51182 0.52455 0.52738 0.53246 0.56963 0.58102 Angle between quadratic step and forces= 77.63 degrees. 1 2 3 0.00320355 0.00001289 0.00000000 0.00000497 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.61347 2.53988 2.06136 2.63512 2.05988 2.62512 2.06288 2.62230 2.05867 2.53323 2.05717 3.02118 2.54437 2.06689 3.03908 2.54622 2.06689 3.03109 2.80536 2.06845 2.06880 4.92117 4.33177 6.28486 2.60813 2.64792 2.06587 2.60654 2.64815 2.06606 2.63985 2.06644 2.64042 2.06436 2.06612 2.12453 2.13776 2.02078 2.07650 2.08471 2.12197 2.07512 2.10352 2.10452 2.07697 2.12447 2.08163 2.12387 2.13721 2.02210 2.08937 2.09146 2.10161 2.14760 1.86804 2.26744 2.14166 1.86720 2.27100 1.95342 2.19535 2.13421 1.95697 2.19253 2.13313 2.29758 1.94821 2.00312 1.86262 1.77871 1.94555 1.92718 1.41673 2.04689 2.11982 2.11647 1.96911 2.05697 2.17661 2.04602 2.12324 2.11392 2.09788 2.09171 2.09358 2.10230 2.09057 2.09029 2.09666 2.09201 2.09450 2.04755 0.00355 3.14118 -3.12106 0.01656 -0.00361 3.09689 3.12208 -0.06061 -0.00189 3.13255 -3.13942 -0.00499 0.00039 3.12609 -3.13404 -0.00835 -0.00043 -3.13806 -3.12652 0.01903 0.00201 -3.09824 3.13989 0.03963 -1.06152 -3.07401 1.06814 2.03869 0.02619 -2.11483 3.12963 0.00938 0.00291 -3.11735 -2.16360 -0.01730 2.03842 0.99424 3.14054 -1.08692 -3.08917 0.01699 -0.02703 3.07914 2.98328 -0.05889 2.13519 0.02671 -2.04215 -1.09384 3.08087 1.01201 0.01637 -3.09119 3.13749 0.02993 0.77607 0.76051 2.89186 -1.42736 1.06764 -1.67421 -2.71389 -0.00418 0.43126 3.14097 0.00236 -3.13284 3.14040 0.00520 -1.35113 1.79417 2.69482 -0.44966 0.00479 -3.13968 -0.00359 3.13333 3.14087 -0.00539 0.00212 3.13527 -3.13480 -0.00165 -0.00148 3.13371 -3.13463 0.00056 0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00004 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 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 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2.13771 2.02080 2.07650 2.08467 2.12200 2.07511 2.10353 2.10452 2.07699 2.12448 2.08161 2.12385 2.13727 2.02207 2.08935 2.09149 2.10160 2.14762 1.86806 2.26739 2.14153 1.86721 2.27112 1.95340 2.19533 2.13425 1.95696 2.19250 2.13317 2.30048 1.94809 2.00303 1.86263 1.77870 1.94563 1.92734 1.41594 2.04689 2.11991 2.11638 1.97465 2.05171 2.17662 2.04602 2.12315 2.11401 2.09788 2.09174 2.09356 2.10231 2.09056 2.09028 2.09664 2.09203 2.09450 2.04600 0.00354 3.14118 -3.12104 0.01660 -0.00368 3.09667 3.12198 -0.06086 -0.00182 3.13261 -3.13937 -0.00494 0.00034 3.12604 -3.13409 -0.00839 -0.00046 -3.13818 -3.12655 0.01891 0.00210 -3.09800 3.14006 0.03996 -1.06149 -3.07382 1.06820 2.03856 0.02623 -2.11493 3.12958 0.00938 0.00281 -3.11739 -2.16335 -0.01724 2.03869 0.99443 3.14055 -1.08671 -3.08933 0.01698 -0.02708 3.07923 2.98642 -0.05587 2.13497 0.02671 -2.04230 -1.09396 3.08096 1.01195 0.01647 -3.09123 3.13753 0.02984 0.76793 0.76228 2.89352 -1.42557 1.06643 -1.67620 -2.71343 -0.00414 0.43173 3.14103 0.00229 -3.13289 3.14032 0.00514 -1.34455 1.80076 2.69687 -0.44742 0.00481 -3.13948 -0.00364 3.13334 3.14064 -0.00557 0.00213 3.13531 -3.13484 -0.00166 -0.00144 3.13373 -3.13462 0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.015928 0.003205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.378866e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 353 A 334 A 334 590 353 71 70 1438.2639210865 32 32 32 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 -0.0291061327 0.000000 1.382989 0.000000 2.392817 1.394445 0.000000 2.735669 2.397141 1.389152 0.000000 2.321531 2.735768 2.392605 1.387660 0.000000 1.344048 2.382033 2.766351 2.382631 1.340525 0.000000 3.388464 2.163876 1.091631 2.159712 3.389334 3.857966 0.000000 1.090827 2.173250 3.401756 3.824810 3.282080 2.066823 4.319792 0.000000 2.140795 1.090042 2.173631 3.398768 3.825046 3.357416 2.519737 2.504909 0.000000 3.824129 3.399825 2.169797 1.089400 2.142562 3.355561 2.517383 4.912258 4.325056 0.000000 3.281335 3.822832 3.398503 2.175289 1.088607 2.062766 4.317755 4.127555 4.911238 2.504694 0.000000 3.174029 4.448700 5.149265 4.819698 3.656171 2.652797 6.199234 2.948029 5.118232 5.691752 3.808315 0.000000 3.938144 5.076781 5.245084 4.344086 2.964854 2.697697 6.301651 4.220044 6.039109 4.896975 2.423637 2.494807 0.000000 4.348002 5.557677 6.049953 5.482863 4.249546 3.566672 7.089779 4.263964 6.310544 6.191595 4.076010 1.346424 2.350767 0.000000 3.226106 4.419390 5.329786 5.271678 4.286043 3.155710 6.318208 2.729280 4.879526 6.222481 4.641705 1.093753 3.574299 2.148338 0.000000 4.707537 5.873237 6.104542 5.247555 3.921431 3.589435 7.149659 4.858952 6.781200 5.780514 3.393903 2.347179 1.347402 1.484534 3.390865 0.000000 4.550213 5.565312 5.538097 4.479258 3.179408 3.250262 6.543076 4.951297 6.576784 4.849539 2.390921 3.574442 1.093749 3.391720 4.641868 2.145797 0.000000 5.230692 6.390282 6.909162 6.390281 5.225434 4.564459 7.912296 5.068953 7.071098 7.072566 5.049668 2.175887 3.370951 1.094577 2.583110 2.266629 4.355328 0.000000 5.766314 6.885723 7.007722 6.041732 4.757321 4.603391 8.022552 5.951591 7.819589 6.437858 4.062421 3.367250 2.175388 2.266131 4.355376 1.094763 2.576281 2.652948 0.000000 2.549565 3.845036 4.364376 3.851706 2.553989 1.598739 5.455981 2.645893 4.689852 4.696310 2.655230 1.608213 1.603983 2.380669 2.457628 2.377134 2.455601 3.452842 3.448190 0.000000 3.504163 4.742286 5.515283 5.273854 4.172346 3.149477 6.533913 3.136551 5.320865 6.150797 4.364667 3.246489 3.223797 4.093717 3.675047 4.076088 3.615555 5.034572 4.998136 2.292274 0.000000 4.575174 5.050324 4.760093 3.915784 3.328332 3.734205 5.501772 5.184790 5.947924 4.114483 3.080736 5.637110 3.894505 6.098092 6.435416 5.224735 3.254181 7.179142 5.820776 4.035560 4.065287 0.000000 3.795090 4.268021 4.275389 3.811190 3.290611 3.298440 5.036573 4.265502 5.023835 4.299229 3.460133 5.309581 4.138890 6.046737 5.927010 5.474150 3.821461 7.139636 6.259274 3.738404 3.325804 1.380165 0.000000 3.704555 3.748393 3.701461 3.613141 3.573714 3.632260 4.250418 4.244103 4.326314 4.102696 4.055987 5.961021 5.176146 6.864255 6.404262 6.474354 4.989422 7.939492 7.332947 4.503550 4.153359 2.444474 1.379324 0.000000 4.445290 4.137826 3.622905 3.456063 3.843034 4.322790 3.885441 5.192420 4.727468 3.595713 4.267567 6.862775 5.897083 7.677149 7.345775 7.185708 5.594799 8.743318 7.967854 5.412919 5.439140 2.808623 2.373823 1.401341 0.000000 5.127928 4.928040 4.153389 3.536428 3.861079 4.665131 4.431646 5.979827 5.688691 3.321324 3.953904 7.137886 5.742205 7.737325 7.781245 7.014836 5.234333 8.796849 7.645569 5.637116 5.943540 2.425126 2.735189 2.425826 1.396947 0.000000 5.187572 5.337181 4.691646 3.768813 3.617644 4.407962 5.215663 5.979923 6.235170 3.608928 3.362371 6.585325 4.820777 7.005749 7.372423 6.093139 4.136305 8.064372 6.614250 5.033206 5.372809 1.401221 2.375070 2.810019 2.425346 1.397249 0.000000 5.056520 5.741755 5.533444 4.575305 3.728398 4.038427 6.359302 5.567004 6.679955 4.775673 3.221574 5.475033 3.429755 5.736265 6.376805 4.695614 2.604172 6.783913 5.157756 3.925294 3.946444 1.093213 2.162114 3.428740 3.901719 3.423557 2.179115 0.000000 3.581742 3.565215 3.843139 4.110236 4.110202 3.871359 4.341163 3.914306 3.893701 4.755929 4.762762 6.052908 5.686273 7.105245 6.322742 6.922108 5.664633 8.146719 7.860668 4.742363 4.108834 3.430325 2.163472 1.093312 2.177776 3.423125 3.903257 4.322597 0.000000 4.862548 4.265292 3.705534 3.863807 4.529423 4.985990 3.674553 5.598732 4.649988 3.957445 5.089968 7.577747 6.835812 8.471432 7.951181 8.089670 6.607992 9.513905 8.907386 6.220963 6.244880 3.902113 3.371864 2.164437 1.093516 2.161637 3.414553 4.995220 2.510628 0.000000 5.939573 5.562781 4.590731 3.991627 4.557262 5.508317 4.646305 6.856069 6.280283 3.505376 4.617934 8.018057 6.597715 8.569233 8.657781 7.819125 6.060231 9.602335 8.390648 6.566342 7.015531 3.413418 3.827584 3.414012 2.158876 1.092414 2.158977 4.326372 4.325293 2.485519 0.000000 6.030475 6.197798 5.435563 4.353771 4.186746 5.117167 5.920064 6.855496 7.143494 3.979832 3.691335 7.126437 5.119360 7.364141 7.995028 6.295694 4.291593 8.379574 6.650612 5.625334 6.141420 2.164369 3.372960 3.903336 3.414701 2.162328 1.093342 2.513038 4.996583 4.314474 2.486343 0.000000 C15H14BIN(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 0 0 0 0 0 0 0 0 0 0 0 0 331.8826699999999 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,21,6;26,25,27,24,22,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4IC3C2C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s23;s24;s25;s22s26;s22;s24;s25;s26;s27;/rC:.1383,1.4293,-1.6028;1.2918,1.9777,-2.1332;2.3125,2.3707,-1.2682;2.1364,2.2005,.0992;.9516,1.6449,.5609;-.0244,1.27,-.2782;3.2372,2.7986,-1.66;-.6876,1.0854,-2.227;1.3845,2.0894,-3.2135;2.909,2.4781,.8152;.7531,1.4892,1.6198;-2.6458,1.6315,-.0921;-1.5006,.6394,1.8899;-3.2563,1.9646,1.0608;-2.9983,1.9661,-1.0719;-2.5815,1.3641,2.2389;-.9029,.0819,2.6167;-4.1546,2.583,1.154;-2.9649,1.4875,3.2569;-1.4008,.6879,.2897;-1.6407,-1.4149,-.5906;1.7971,-1.409,1.5791;1.5798,-1.5677,.2254;2.5074,-1.2901,-.7569;3.7598,-.8186,-.3412;4.0285,-.6423,1.0183;3.0548,-.9358,1.9764;1.0221,-1.6454,2.3129;2.2808,-1.433,-1.8169;4.53,-.5924,-1.0838;5.0092,-.28,1.3351;3.2753,-.8022,3.0389; 0.4295077 0.2526466 0.2180071 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 353 353 353 353 353 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -956.646120354255 -956.646120354 1 0.7627 7.649107903632e+02 -5.032054130276e+03 1.872262404604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572606046 LenY= 1572480996 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7627 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 9607 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.75D-14 1.01D-09 XBig12= 2.45D+02 4.00D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.75D-14 1.01D-09 XBig12= 3.08D+01 9.07D-01. 96 vectors produced by pass 2 Test12= 3.75D-14 1.01D-09 XBig12= 6.47D-01 9.85D-02. 96 vectors produced by pass 3 Test12= 3.75D-14 1.01D-09 XBig12= 1.10D-02 1.32D-02. 96 vectors produced by pass 4 Test12= 3.75D-14 1.01D-09 XBig12= 1.41D-04 1.55D-03. 96 vectors produced by pass 5 Test12= 3.75D-14 1.01D-09 XBig12= 1.96D-06 1.27D-04. 96 vectors produced by pass 6 Test12= 3.75D-14 1.01D-09 XBig12= 2.43D-08 1.90D-05. 71 vectors produced by pass 7 Test12= 3.75D-14 1.01D-09 XBig12= 2.24D-10 1.29D-06. 20 vectors produced by pass 8 Test12= 3.75D-14 1.01D-09 XBig12= 1.87D-12 1.30D-07. 3 vectors produced by pass 9 Test12= 3.75D-14 1.01D-09 XBig12= 2.12D-14 1.64D-08. 3 vectors produced by pass 10 Test12= 3.75D-14 1.01D-09 XBig12= 3.47D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 4.60D-15 Solved reduced A of dimension 769 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.64 Bohr**3. 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Gaussian 16 3-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C15H14BIN)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.8826699999999 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,21,6;26,25,27,24,22,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4IC3C2C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s23;s24;s25;s22s26;s22;s24;s25;s26;s27;/rC:-.1357,1.8567,-1.135;.9666,2.6616,-1.3582;1.8935,2.8377,-.3314;1.6781,2.2003,.8839;.5488,1.4087,1.0376;-.337,1.2452,.0449;2.777,3.4608,-.4829;-.8859,1.6644,-1.9031;1.0933,3.1393,-2.3298;2.3794,2.2943,1.7122;.3233,.8866,1.9659;-2.9885,1.2651,.1243;-1.8225,-.2201,1.7547;-3.6852,1.1288,1.2683;-3.3344,1.8743,-.7157;-2.9967,.2353,2.2335;-1.1955,-.9288,2.3034;-4.6542,1.5888,1.4863;-3.437,-.0296,3.2001;-1.658,.3743,.2741;-1.6056,-1.3215,-1.2673;1.7068,-1.7116,1.0569;1.5705,-1.4252,-.2863;2.5012,-.7436,-1.0424;3.6686,-.3199,-.3932;3.8534,-.5868,.9655;2.88,-1.2797,1.6898;.9336,-2.256,1.6055;2.3407,-.5423,-2.105;4.4386,.2174,-.9538;4.7687,-.2586,1.4633;3.0355,-1.4911,2.7512; chk=26_PhI_p.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 14 1 1 1 1 1 12 12 12 1 12 1 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 1 0 1 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "26_PhI_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 881 A 773 A 773 1214 881 71 70 1438.2639210865 32 32 32 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 -0.0291061327 0.000000 1.382989 0.000000 2.392817 1.394445 0.000000 2.735669 2.397141 1.389152 0.000000 2.321531 2.735768 2.392605 1.387660 0.000000 1.344048 2.382033 2.766351 2.382631 1.340525 0.000000 3.388464 2.163876 1.091631 2.159712 3.389334 3.857966 0.000000 1.090827 2.173250 3.401756 3.824810 3.282080 2.066823 4.319792 0.000000 2.140795 1.090042 2.173631 3.398768 3.825046 3.357416 2.519737 2.504909 0.000000 3.824129 3.399825 2.169797 1.089400 2.142562 3.355561 2.517383 4.912258 4.325056 0.000000 3.281335 3.822832 3.398503 2.175289 1.088607 2.062766 4.317755 4.127555 4.911238 2.504694 0.000000 3.174029 4.448700 5.149265 4.819698 3.656171 2.652797 6.199234 2.948029 5.118232 5.691752 3.808315 0.000000 3.938144 5.076781 5.245084 4.344086 2.964854 2.697697 6.301651 4.220044 6.039109 4.896975 2.423637 2.494807 0.000000 4.348002 5.557677 6.049953 5.482863 4.249546 3.566672 7.089779 4.263964 6.310544 6.191595 4.076010 1.346424 2.350767 0.000000 3.226106 4.419390 5.329786 5.271678 4.286043 3.155710 6.318208 2.729280 4.879526 6.222481 4.641705 1.093753 3.574299 2.148338 0.000000 4.707537 5.873237 6.104542 5.247555 3.921431 3.589435 7.149659 4.858952 6.781200 5.780514 3.393903 2.347179 1.347402 1.484534 3.390865 0.000000 4.550213 5.565312 5.538097 4.479258 3.179408 3.250262 6.543076 4.951297 6.576784 4.849539 2.390921 3.574442 1.093749 3.391720 4.641868 2.145797 0.000000 5.230692 6.390282 6.909162 6.390281 5.225434 4.564459 7.912296 5.068953 7.071098 7.072566 5.049668 2.175887 3.370951 1.094577 2.583110 2.266629 4.355328 0.000000 5.766314 6.885723 7.007722 6.041732 4.757321 4.603391 8.022552 5.951591 7.819589 6.437858 4.062421 3.367250 2.175388 2.266131 4.355376 1.094763 2.576281 2.652948 0.000000 2.549565 3.845036 4.364376 3.851706 2.553989 1.598739 5.455981 2.645893 4.689852 4.696310 2.655230 1.608213 1.603983 2.380669 2.457628 2.377134 2.455601 3.452842 3.448190 0.000000 3.504163 4.742286 5.515283 5.273854 4.172346 3.149477 6.533913 3.136551 5.320865 6.150797 4.364667 3.246489 3.223797 4.093717 3.675047 4.076088 3.615555 5.034572 4.998136 2.292274 0.000000 4.575174 5.050324 4.760093 3.915784 3.328332 3.734205 5.501772 5.184790 5.947924 4.114483 3.080736 5.637110 3.894505 6.098092 6.435416 5.224735 3.254181 7.179142 5.820776 4.035560 4.065287 0.000000 3.795090 4.268021 4.275389 3.811190 3.290611 3.298440 5.036573 4.265502 5.023835 4.299229 3.460133 5.309581 4.138890 6.046737 5.927010 5.474150 3.821461 7.139636 6.259274 3.738404 3.325804 1.380165 0.000000 3.704555 3.748393 3.701461 3.613141 3.573714 3.632260 4.250418 4.244103 4.326314 4.102696 4.055987 5.961021 5.176146 6.864255 6.404262 6.474354 4.989422 7.939492 7.332947 4.503550 4.153359 2.444474 1.379324 0.000000 4.445290 4.137826 3.622905 3.456063 3.843034 4.322790 3.885441 5.192420 4.727468 3.595713 4.267567 6.862775 5.897083 7.677149 7.345775 7.185708 5.594799 8.743318 7.967854 5.412919 5.439140 2.808623 2.373823 1.401341 0.000000 5.127928 4.928040 4.153389 3.536428 3.861079 4.665131 4.431646 5.979827 5.688691 3.321324 3.953904 7.137886 5.742205 7.737325 7.781245 7.014836 5.234333 8.796849 7.645569 5.637116 5.943540 2.425126 2.735189 2.425826 1.396947 0.000000 5.187572 5.337181 4.691646 3.768813 3.617644 4.407962 5.215663 5.979923 6.235170 3.608928 3.362371 6.585325 4.820777 7.005749 7.372423 6.093139 4.136305 8.064372 6.614250 5.033206 5.372809 1.401221 2.375070 2.810019 2.425346 1.397249 0.000000 5.056520 5.741755 5.533444 4.575305 3.728398 4.038427 6.359302 5.567004 6.679955 4.775673 3.221574 5.475033 3.429755 5.736265 6.376805 4.695614 2.604172 6.783913 5.157756 3.925294 3.946444 1.093213 2.162114 3.428740 3.901719 3.423557 2.179115 0.000000 3.581742 3.565215 3.843139 4.110236 4.110202 3.871359 4.341163 3.914306 3.893701 4.755929 4.762762 6.052908 5.686273 7.105245 6.322742 6.922108 5.664633 8.146719 7.860668 4.742363 4.108834 3.430325 2.163472 1.093312 2.177776 3.423125 3.903257 4.322597 0.000000 4.862548 4.265292 3.705534 3.863807 4.529423 4.985990 3.674553 5.598732 4.649988 3.957445 5.089968 7.577747 6.835812 8.471432 7.951181 8.089670 6.607992 9.513905 8.907386 6.220963 6.244880 3.902113 3.371864 2.164437 1.093516 2.161637 3.414553 4.995220 2.510628 0.000000 5.939573 5.562781 4.590731 3.991627 4.557262 5.508317 4.646305 6.856069 6.280283 3.505376 4.617934 8.018057 6.597715 8.569233 8.657781 7.819125 6.060231 9.602335 8.390648 6.566342 7.015531 3.413418 3.827584 3.414012 2.158876 1.092414 2.158977 4.326372 4.325293 2.485519 0.000000 6.030475 6.197798 5.435563 4.353771 4.186746 5.117167 5.920064 6.855496 7.143494 3.979832 3.691335 7.126437 5.119360 7.364141 7.995028 6.295694 4.291593 8.379574 6.650612 5.625334 6.141420 2.164369 3.372960 3.903336 3.414701 2.162328 1.093342 2.513038 4.996583 4.314474 2.486343 0.000000 C15H14BIN(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 0 0 0 0 0 0 0 0 0 0 0 0 331.8826699999999 AuxInfo=1/0/N:3,14,16,2,4,12,13,1,5,20,21,6;26,25,27,24,22,23/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4;1.3,2.3,3.3,4.3,5.3,6.2/rA:32nC3C3C3C3C3NHHHHHC3C3C3HC3HHHB4IC3C2C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s12;s13s14;s13;s14;s16;s6s12s13;s20;;s22;s23;s24;s25;s22s26;s22;s24;s25;s26;s27;/rC:.1383,1.4293,-1.6028;1.2918,1.9777,-2.1332;2.3125,2.3707,-1.2682;2.1364,2.2005,.0992;.9516,1.6449,.5609;-.0244,1.27,-.2782;3.2372,2.7986,-1.66;-.6876,1.0854,-2.227;1.3845,2.0894,-3.2135;2.909,2.4781,.8152;.7531,1.4892,1.6198;-2.6458,1.6315,-.0921;-1.5006,.6394,1.8899;-3.2563,1.9646,1.0608;-2.9983,1.9661,-1.0719;-2.5815,1.3641,2.2389;-.9029,.0819,2.6167;-4.1546,2.583,1.154;-2.9649,1.4875,3.2569;-1.4008,.6879,.2897;-1.6407,-1.4149,-.5906;1.7971,-1.409,1.5791;1.5798,-1.5677,.2254;2.5074,-1.2901,-.7569;3.7598,-.8186,-.3412;4.0285,-.6423,1.0183;3.0548,-.9358,1.9764;1.0221,-1.6454,2.3129;2.2808,-1.433,-1.8169;4.53,-.5924,-1.0838;5.0092,-.28,1.3351;3.2753,-.8022,3.0389; 0.4295077 0.2526466 0.2180071 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 874 874 874 874 874 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -957.021402902231 -957.184195569655 -0.162792667424 -957.352437210962 -0.168241641307 -957.352677542846 -0.000240331884 -957.352724569614 -0.000047026768 -957.352741229334 -0.000016659720 -957.352742024141 -0.000000794807 -957.352742191653 -0.000000167512 -957.352742250760 -0.000000059107 -957.352742284005 -0.000000033245 -957.352742308662 -0.000000024656 -957.352742318086 -0.000000009424 -957.352742320329 -0.000000002243 -957.352742320575 -0.000000000246 -957.352742320641 -0.000000000065 -957.352742321 15 0.7623 7.693334342080e+02 -5.037909748083e+03 1.872988756601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571292866 LenY= 1570515824 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7623 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 C C C C C N H H H H H C C C H C H H H B I C C C C C C H H H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 1 13 1 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 -0.00012 -0.00003 -0.00002 -0.00003 -0.00009 -0.00030 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00051 0.00011 0.00006 0.00002 -0.00013 -0.00002 -0.00002 0.00001 0.00018 0.00006 0.00860 0.39827 0.00949 0.04218 -0.00560 0.04146 0.00957 0.00965 0.00261 0.00101 0.00257 -0.13238 -0.02991 -0.02093 -0.03912 -0.09750 -0.09541 0.02167 0.02558 -0.00757 -0.02201 -0.09449 0.57807 0.12039 0.07293 0.08565 -0.15114 -0.10899 -0.10613 0.04480 0.26282 0.05599 9.66434 447.73467 10.66592 47.41443 -6.29804 46.60828 42.77705 43.14491 11.67903 4.53571 11.49444 -0.04724 -0.01067 -0.00747 -0.01396 -0.03479 -0.03404 0.00773 0.00913 -0.00270 -0.00785 -0.03372 0.20627 0.04296 0.02602 0.03056 -0.05393 -0.03889 -0.03787 0.01598 0.09378 0.01998 3.44848 159.76286 3.80587 16.91865 -2.24730 16.63099 15.26392 15.39518 4.16737 1.61845 4.10150 -0.04416 -0.00998 -0.00698 -0.01305 -0.03252 -0.03183 0.00723 0.00853 -0.00252 -0.00734 -0.03152 0.19282 0.04016 0.02433 0.02857 -0.05041 -0.03636 -0.03540 0.01494 0.08767 0.01868 3.22368 149.34821 3.55777 15.81575 -2.10080 15.54685 14.26889 14.39159 3.89571 1.51295 3.83413 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 -0.001663 -0.001538 -0.001131 -0.001571 -0.003125 -0.001150 -0.000603 -0.000709 -0.000975 -0.001011 -0.002406 -0.000077 0.000326 0.000335 0.000212 0.000357 -0.000039 0.000321 0.000200 0.002002 0.031318 -0.006388 0.688656 0.055017 0.034327 0.023637 0.029390 -0.010425 -0.003665 0.004478 0.000881 -0.002759 0.002506 0.001933 0.002185 0.003630 0.006511 0.005555 0.001282 0.000874 0.000705 0.002319 0.003798 0.000728 0.000870 0.001210 0.000681 -0.000465 -0.000875 0.000198 -0.000102 0.000722 -0.014509 -0.087315 -0.255896 -0.084043 0.003905 -0.045799 0.002931 -0.011841 -0.011349 -0.004047 -0.002384 -0.004485 -0.000843 -0.000395 -0.001054 -0.002059 -0.003386 -0.004405 -0.000679 -0.000165 0.000270 -0.001308 -0.001392 -0.000651 -0.001196 -0.001545 -0.000893 0.000108 0.000913 -0.000519 -0.000098 -0.002725 -0.016809 0.093704 -0.432760 0.029026 -0.038233 0.022163 -0.032321 0.022266 0.015015 -0.000430 0.001504 0.007244 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 -0.001337 0.000001 0.000919 0.001079 -0.000796 -0.004152 0.000850 -0.001463 0.000064 0.001449 -0.001189 -0.002340 -0.001631 0.000174 -0.001154 -0.001784 -0.001996 -0.000689 -0.000662 -0.004039 -0.013117 0.040700 0.409807 0.060231 0.013200 0.028413 0.011301 -0.000085 0.002049 0.003037 0.001459 0.001070 0.000927 -0.000023 -0.000314 -0.000104 0.000116 0.000546 -0.000336 0.001268 -0.000041 0.000135 -0.000402 -0.000124 -0.001420 -0.000184 0.000297 -0.000773 -0.002440 -0.000190 -0.000583 -0.000148 0.010406 0.035467 0.399646 -0.055242 0.019611 0.002188 0.027269 -0.003597 -0.013625 -0.006118 -0.000116 0.004596 -0.002970 -0.002128 -0.001356 -0.000216 0.001450 -0.001207 -0.000886 -0.002439 -0.001565 0.000618 0.003274 0.000290 0.002241 0.000497 -0.000344 0.000748 0.002409 0.000228 0.000542 0.000379 -0.002391 0.029765 0.139633 -0.014653 0.004457 0.005279 0.007788 0.001023 -0.003807 -0.001867 0.000253 0.002316 -0.2203 0.4462 0.8674 0.9432 0.3241 0.0728 -0.2486 0.8342 -0.4923 -0.0026 -0.0021 0.0047 -0.35 -0.275 0.625 -0.125 -0.098 0.223 -0.117 -0.092 0.208 1 C 13 0.1536 0.5037 0.8501 0.9881 -0.0806 -0.1308 0.0026 0.8601 -0.5101 -0.0017 -0.0015 0.0032 -0.223 -0.206 0.429 -0.079 -0.073 0.153 -0.074 -0.069 0.143 2 C 13 -0.0975 0.3609 0.9275 0.9675 -0.1843 0.1734 0.2335 0.9142 -0.3312 -0.0015 -0.0014 0.0029 -0.208 -0.183 0.391 -0.074 -0.065 0.139 -0.069 -0.061 0.13 3 C 13 0.2015 -0.001 0.9795 0.9597 -0.1996 -0.1976 0.1957 0.9799 -0.0393 -0.0021 -0.0018 0.0039 -0.279 -0.238 0.517 -0.1 -0.085 0.185 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1.44501 1.44782 1.44976 1.45514 1.46111 1.46664 1.47082 1.47624 1.49355 1.50075 1.51682 1.52222 1.52990 1.53972 1.54198 1.55123 1.55276 1.56325 1.56906 1.57197 1.58480 1.59482 1.60071 1.61029 1.62461 1.62979 1.63753 1.63913 1.64611 1.66250 1.66410 1.68462 1.68669 1.69014 1.69194 1.70356 1.71216 1.72042 1.72345 1.73581 1.74401 1.75078 1.75968 1.76179 1.77203 1.77847 1.78454 1.79208 1.79639 1.80789 1.81739 1.81977 1.83529 1.84628 1.85448 1.86436 1.86902 1.87824 1.89465 1.90068 1.90752 1.91408 1.92226 1.93518 1.93972 1.94539 1.95288 1.97551 1.98815 2.00370 2.01357 2.02354 2.03041 2.04727 2.05169 2.05993 2.06675 2.08385 2.09485 2.10874 2.11908 2.12809 2.15604 2.16325 2.16718 2.18499 2.19697 2.21014 2.23195 2.25736 2.27202 2.28996 2.29784 2.33840 2.35086 2.35707 2.36460 2.36869 2.39079 2.39397 2.40695 2.41245 2.42231 2.42830 2.43626 2.44126 2.44560 2.45949 2.47448 2.48043 2.50067 2.50663 2.52591 2.52820 2.53888 2.58083 2.58538 2.59380 2.61471 2.63278 2.64781 2.66911 2.68172 2.68938 2.69913 2.71361 2.72399 2.73215 2.73781 2.75282 2.76945 2.77637 2.78407 2.79175 2.79871 2.81283 2.81897 2.82079 2.83189 2.83263 2.84202 2.84587 2.84908 2.85414 2.86248 2.87452 2.88796 2.89098 2.89711 2.89874 2.91286 2.91462 2.92760 2.93843 2.94060 2.95919 2.96350 2.96978 2.98860 3.01392 3.02860 3.03362 3.03906 3.04638 3.05943 3.05953 3.06783 3.07839 3.08636 3.08824 3.09869 3.10682 3.11322 3.11676 3.12273 3.12789 3.13119 3.14030 3.15237 3.15380 3.16283 3.16774 3.16990 3.17646 3.18652 3.19473 3.19883 3.20437 3.20458 3.21162 3.21873 3.22312 3.22737 3.23194 3.23946 3.24106 3.25360 3.26271 3.26693 3.27163 3.27270 3.27710 3.28878 3.29189 3.29919 3.30403 3.31470 3.32323 3.33215 3.33459 3.33891 3.34877 3.35311 3.35968 3.36204 3.37014 3.37737 3.37911 3.38144 3.39174 3.39318 3.40063 3.40178 3.41154 3.41988 3.43213 3.43834 3.44303 3.44569 3.45646 3.45883 3.46220 3.47344 3.47895 3.48174 3.48714 3.50398 3.50702 3.51837 3.52885 3.53421 3.53960 3.54185 3.54876 3.55622 3.56660 3.57624 3.57903 3.58560 3.59640 3.60857 3.61335 3.61617 3.62695 3.63875 3.64665 3.65465 3.65807 3.67152 3.67983 3.68534 3.69114 3.70370 3.71263 3.72207 3.72297 3.73298 3.73996 3.75818 3.76409 3.77108 3.79602 3.79925 3.81089 3.81747 3.82753 3.83562 3.83809 3.84349 3.84752 3.85072 3.86175 3.86720 3.87139 3.87530 3.88443 3.89716 3.90130 3.90772 3.91468 3.91506 3.92210 3.93319 3.94344 3.95906 3.96831 3.97202 3.97913 3.98581 3.98786 4.00724 4.01750 4.01881 4.03076 4.04609 4.05790 4.06880 4.07155 4.07440 4.09399 4.10453 4.11387 4.13062 4.15033 4.15659 4.16786 4.17284 4.18240 4.18804 4.20453 4.21286 4.21909 4.22557 4.24853 4.26036 4.26302 4.27746 4.27863 4.28863 4.29878 4.30602 4.31398 4.32587 4.32913 4.33279 4.33529 4.34474 4.35806 4.36514 4.37340 4.38459 4.38784 4.39879 4.40610 4.40974 4.42377 4.42994 4.44214 4.44548 4.45089 4.45656 4.48898 4.49216 4.51415 4.52431 4.54231 4.55290 4.55662 4.57848 4.60277 4.62651 4.63653 4.64536 4.66433 4.67751 4.68454 4.68885 4.69457 4.70815 4.71787 4.72469 4.74714 4.75928 4.76620 4.77774 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-957.3527423 S2=0.762305 S2-1=0. 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