Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 77 78 352 (5D, 7F) def2SVP 90 90 C1[X(C14H12BIN3O)] C1[X(C14H12BIN3O)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 363.8847699999999 0 2 AuxInfo=1/0/N:3,2,4,1,5,29,31,27,23,25,24,6,28;16,15,17,14,12,13,11/E:(2,3)(4,5)(6,7)(10,11);(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2,13.1;1.3,2.3,3.3,4.3,5.3,6.3/rA:32nC3C3C3C3C3NHHHHIC3C3C3C3C3C3HHHHHBN2N2HC3O1C3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6;s23;s23;s1;;s27;s25s27;s29;s24s27;s31;/rC:.1129,2.2445,-1.1053;1.3196,2.8083,-1.4539;2.3872,2.7737,-.5463;2.1872,2.1826,.6977;.9566,1.6239,.9948;-.0631,1.6493,.1032;3.354,3.2059,-.8093;1.4255,3.2707,-2.4355;2.9842,2.1267,1.4388;.7238,1.1452,1.9444;-.8952,-1.3444,-.9555;1.5534,-1.4476,1.3478;1.357,-1.1977,-.0035;2.4171,-.921,-.8545;3.7115,-.861,-.3303;3.9277,-1.0916,1.0296;2.8508,-1.3914,1.8664;.7014,-1.6463,2.0048;2.2452,-.7367,-1.9195;4.5556,-.6325,-.9871;4.9404,-1.0471,1.4373;3.0209,-1.5763,2.9307;-1.3606,.9056,.4024;-1.4846,.4402,1.7916;-2.5201,1.3885,-.3622;-.7629,2.23,-1.7545;-3.8559,.1056,1.2522;-4.9046,-.5554,1.4688;-3.6552,1.0017,.0542;-4.3679,1.4492,-.6066;-2.65,.0908,2.1574;-2.5583,-.1821,3.188; /usr/local/CompChem/Gaussian/g16/g16 Output=14_TS_PhI.log chk=14_TS_PhI.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 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 1 127 12 12 12 12 12 12 1 1 1 1 1 11 14 14 1 12 16 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3 2 2 1 0 0 0 1 0 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 R36 1 1 1 2 2 3 3 4 4 5 5 6 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 24 25 27 27 27 29 31 2 6 26 3 8 4 7 5 9 6 10 23 12 18 13 23 13 17 18 14 15 19 16 20 17 21 22 24 25 31 29 28 29 31 30 32 1.3768 1.3585 1.0904 1.4016 1.0903 1.3917 1.0912 1.3838 1.0898 1.3547 1.0887 1.5252 2.7868 2.7923 2.4495 2.6689 1.3882 1.3983 1.0941 1.3874 1.3978 1.0944 1.3961 1.0937 1.3963 1.0926 1.0936 1.4702 1.4704 1.2705 1.2695 1.2584 1.5095 1.5079 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 13 10 10 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 6 6 6 11 11 24 23 23 28 28 29 25 25 27 24 24 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 23 23 23 23 23 24 25 27 27 27 29 29 29 31 31 31 6 26 26 3 8 8 4 7 7 5 9 9 6 10 10 5 23 23 12 18 23 13 17 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 11 24 25 24 25 25 31 29 29 31 31 27 30 30 27 32 32 121.2129 123.9649 114.8217 119.5701 119.1346 121.2949 118.6742 120.5961 120.7291 119.4169 121.6443 118.9229 121.3684 123.7097 114.9197 119.7413 119.8927 120.1391 99.1341 117.4004 84.9591 89.9316 99.1745 119.0127 120.4659 120.4775 119.8432 118.431 121.6647 119.0831 120.695 120.2154 120.1043 119.8938 120.0019 119.9871 120.0121 119.9981 120.1297 119.895 119.9741 99.3727 114.295 114.1193 103.2151 98.6186 121.9225 115.88 115.7489 124.0027 123.914 112.0829 124.0618 105.3991 130.5368 123.9153 105.5991 130.4831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 26 26 2 2 26 26 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 6 6 1 1 1 5 5 5 5 5 23 23 13 13 13 10 10 17 17 18 18 10 10 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 6 11 25 6 11 24 23 23 23 23 28 28 31 31 28 28 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 24 24 25 25 27 27 27 27 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 23 23 23 23 23 23 12 12 13 13 23 23 23 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 25 25 25 31 31 29 29 29 29 29 29 31 31 31 31 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 6 10 1 23 1 23 12 18 12 18 11 24 25 11 24 25 13 17 12 14 6 24 25 11 14 11 14 11 14 16 22 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 31 31 31 29 29 29 27 32 27 30 25 30 25 30 24 32 24 32 -0.2258 179.5541 -179.9452 -0.1653 1.0145 -173.5201 -179.2419 6.2234 -0.9259 179.3354 179.2991 -0.4396 1.2898 179.8207 -178.9718 -0.4409 -0.5282 -179.9538 -179.0992 1.4752 -0.6344 173.8866 178.8387 -6.6403 -88.385 -102.5142 92.1559 78.0266 77.3733 -173.4353 -26.5317 -97.1394 12.0519 158.9556 -24.5814 94.8312 71.431 -111.3621 42.8259 -75.0207 159.1798 -81.0997 101.7861 178.4339 1.3197 -3.9663 178.9195 -95.2456 84.3572 -0.1861 179.4166 -177.7857 1.8171 -178.7188 2.2046 -1.5652 179.3582 0.6773 -179.3 179.7584 -0.2189 0.4186 179.8242 -179.6042 -0.1986 -0.6664 179.7312 179.9279 0.3255 164.8128 -88.3566 20.7699 -165.5642 90.0569 -21.4641 1.3229 -178.1529 0.0678 179.5645 -160.7692 19.8693 19.0255 -160.336 159.9978 -20.6661 -19.7971 159.539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 373 A 352 A 626 373 1716.8753049169 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. saddle point Step number 19 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.19994 0.00146 0.00311 0.00549 0.00666 0.01141 0.01151 0.01460 0.01484 0.01592 0.01678 0.01811 0.01835 0.01876 0.01900 0.02100 0.02183 0.02360 0.02390 0.02516 0.02564 0.02625 0.02710 0.02830 0.02991 0.03050 0.03069 0.03351 0.03630 0.03941 0.04361 0.05611 0.07320 0.09301 0.09664 0.10371 0.10709 0.11001 0.11113 0.11234 0.11611 0.12069 0.12133 0.12152 0.12198 0.12497 0.13325 0.14267 0.15261 0.16032 0.17533 0.18640 0.18960 0.19228 0.19616 0.20208 0.20340 0.21565 0.22037 0.22430 0.26222 0.27952 0.29062 0.29850 0.33243 0.34666 0.35631 0.35996 0.36195 0.36215 0.36458 0.36776 0.37020 0.37141 0.37310 0.40511 0.40583 0.40642 0.42464 0.43073 0.44998 0.47518 0.48419 0.49045 0.50010 0.52258 0.54886 0.67512 0.77397 0.79597 1.897724480e-08 -4.09517188e-08 Linear search 1 2 0.00040327 0.00000009 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.61008 2.54695 2.06180 2.63911 2.05969 2.62673 2.06284 2.61924 2.05862 2.54136 2.05905 2.94760 5.31492 5.27677 4.73442 4.74599 2.62269 2.64301 2.06813 2.62107 2.64364 2.06819 2.63861 2.06670 2.63897 2.06463 2.06635 2.78163 2.78686 2.41322 2.40650 2.29261 2.84067 2.83008 2.08508 2.08387 2.11317 2.16345 2.00655 2.07893 2.08412 2.12012 2.07984 2.10104 2.10230 2.07670 2.12471 2.08156 2.11539 2.16167 2.00612 2.10223 2.08197 2.09696 1.66267 2.00375 1.46474 1.58808 1.74383 2.07504 2.10222 2.10549 2.06897 2.08554 2.12831 2.07482 2.10900 2.09934 2.09615 2.09321 2.09380 2.09590 2.09349 2.09372 2.09583 2.09321 2.09415 1.82411 1.96470 1.94348 1.77680 1.75881 2.14289 2.02641 2.02361 2.13233 2.13845 2.01042 2.15245 2.12548 2.00481 2.15046 2.12389 2.00860 -0.00172 3.13527 3.13427 -0.01192 0.00949 -3.06386 -3.12698 0.08285 -0.01082 3.13069 3.13547 -0.00621 0.01558 3.13465 -3.12593 -0.00686 -0.00815 3.13610 -3.12778 0.01647 -0.00448 3.06829 3.13468 -0.07574 -1.57448 -1.77780 1.56963 1.36630 1.32959 -3.03969 -0.55483 -1.74397 0.16993 2.65479 -0.53071 1.55627 1.30558 -1.86441 0.63753 -1.41026 2.65517 -1.37285 1.79787 3.13183 0.01937 -0.04120 3.12952 -1.68600 1.45378 0.00155 3.14134 -3.10853 0.03125 -3.14009 0.00837 -0.02790 3.12057 0.01555 -3.13344 -3.13288 0.00132 0.00462 3.13287 -3.12957 -0.00132 -0.01328 3.13013 -3.14153 0.00187 2.73337 -1.60634 0.33452 -2.74595 1.61068 -0.33930 -0.06760 3.09865 0.07746 -3.09763 -3.04856 0.12441 0.15905 -2.95116 3.04328 -0.12148 -0.16459 2.95384 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 -0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00003 0.00000 0.00006 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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-0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00035 -0.00026 -0.00021 0.00038 0.00040 0.00025 -0.00004 -0.00008 -0.00003 -0.00004 -0.00017 -0.00016 -0.00018 -0.00017 0.00021 0.00025 0.00022 0.00025 2.61008 2.54695 2.06180 2.63910 2.05969 2.62673 2.06284 2.61924 2.05862 2.54137 2.05905 2.94762 5.31504 5.27750 4.73436 4.74571 2.62268 2.64301 2.06812 2.62106 2.64364 2.06819 2.63861 2.06670 2.63897 2.06463 2.06635 2.78160 2.78693 2.41324 2.40647 2.29264 2.84072 2.83001 2.08508 2.08387 2.11317 2.16343 2.00656 2.07893 2.08412 2.12012 2.07984 2.10104 2.10231 2.07671 2.12471 2.08156 2.11539 2.16164 2.00615 2.10222 2.08197 2.09698 1.66291 2.00389 1.46464 1.58802 1.74359 2.07503 2.10223 2.10549 2.06898 2.08551 2.12833 2.07481 2.10901 2.09935 2.09615 2.09321 2.09381 2.09590 2.09349 2.09372 2.09583 2.09321 2.09415 1.82413 1.96467 1.94344 1.77696 1.75876 2.14287 2.02646 2.02364 2.13228 2.13849 2.01044 2.15245 2.12551 2.00478 2.15047 2.12392 2.00856 -0.00173 3.13526 3.13425 -0.01195 0.00948 -3.06389 -3.12697 0.08284 -0.01081 3.13071 3.13548 -0.00619 0.01558 3.13466 -3.12593 -0.00685 -0.00817 3.13601 -3.12782 0.01636 -0.00446 3.06833 3.13476 -0.07564 -1.57480 -1.77827 1.56923 1.36576 1.32928 -3.03983 -0.55508 -1.74430 0.16977 2.65453 -0.53034 1.55659 1.30545 -1.86448 0.63790 -1.40992 2.65548 -1.37309 1.79757 3.13190 0.01937 -0.04113 3.12953 -1.68578 1.45400 0.00156 3.14134 -3.10854 0.03125 -3.14016 0.00831 -0.02790 3.12057 0.01555 -3.13343 -3.13288 0.00133 0.00463 3.13289 -3.12958 -0.00132 -0.01329 3.13011 -3.14154 0.00186 2.73302 -1.60660 0.33431 -2.74557 1.61108 -0.33905 -0.06764 3.09858 0.07744 -3.09767 -3.04873 0.12426 0.15887 -2.95133 3.04349 -0.12123 -0.16437 2.95409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.001360 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.098722e-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 R36 1 1 1 2 2 3 3 4 4 5 5 6 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 24 25 27 27 27 29 31 2 6 26 3 8 4 7 5 9 6 10 23 12 18 13 23 13 17 18 14 15 19 16 20 17 21 22 24 25 31 29 28 29 31 30 32 1.3812 1.3478 1.0911 1.3966 1.0899 1.39 1.0916 1.386 1.0894 1.3448 1.0896 1.5598 2.8125 2.7923 2.5053 2.5115 1.3879 1.3986 1.0944 1.387 1.399 1.0944 1.3963 1.0937 1.3965 1.0926 1.0935 1.472 1.4747 1.277 1.2735 1.2132 1.5032 1.4976 1.1034 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 13 10 10 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 6 6 6 11 11 24 23 23 28 28 29 25 25 27 24 24 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 23 23 23 23 23 24 25 27 27 27 29 29 29 31 31 31 6 26 26 3 8 8 4 7 7 5 9 9 6 10 10 5 23 23 12 18 23 13 17 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 11 24 25 24 25 25 31 29 29 31 31 27 30 30 27 32 32 121.0756 123.9567 114.9669 119.1138 119.4115 121.4742 119.1662 120.3806 120.4532 118.9862 121.7367 119.2646 121.2028 123.8548 114.9422 120.4488 119.2883 120.1468 95.264 114.8067 83.9233 90.9904 99.9143 118.8912 120.4485 120.6355 118.5432 119.4925 121.9435 118.8784 120.8369 120.2836 120.1004 119.9321 119.9661 120.086 119.9481 119.9615 120.0822 119.932 119.9857 104.5139 112.569 111.3532 101.8031 100.7724 122.7785 116.1047 115.9442 122.1736 122.5243 115.1886 123.3263 121.7811 114.8674 123.212 121.69 115.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 26 26 2 2 26 26 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 6 6 1 1 1 5 5 5 5 5 23 23 13 13 13 10 10 17 17 18 18 10 10 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 6 11 25 6 11 24 23 23 23 23 28 28 31 31 28 28 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 24 24 25 25 27 27 27 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 23 23 23 23 23 23 12 12 13 13 23 23 23 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 25 25 25 31 31 29 29 29 29 29 29 31 31 31 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 6 10 1 23 1 23 12 18 12 18 11 24 25 11 24 25 13 17 12 14 6 24 25 11 14 11 14 11 14 16 22 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 31 31 31 29 29 29 27 32 27 30 25 30 25 30 24 32 24 -0.0987 179.638 179.5805 -0.6827 0.5437 -175.5464 -179.1628 4.747 -0.6198 179.3755 179.6491 -0.3556 0.8927 179.602 -179.1026 -0.3932 -0.4671 179.6853 -179.2089 0.9435 -0.2566 175.8 179.6038 -4.3396 -90.2108 -101.8604 89.9329 78.2833 76.1801 -174.1616 -31.7894 -99.9222 9.7361 152.1084 -30.4076 89.1678 74.8042 -106.8228 36.5276 -80.8019 152.1298 -78.6583 103.0106 179.4408 1.1097 -2.3609 179.3081 -96.6007 83.2954 0.0891 179.9852 -178.1058 1.7903 -179.9142 0.4798 -1.5985 178.7954 0.8912 -179.5327 -179.5005 0.0756 0.2646 179.5005 -179.3114 -0.0756 -0.7607 179.3432 -179.9965 0.1074 156.6107 -92.0363 19.1663 -157.3315 92.2853 -19.4405 -3.873 177.5398 4.4383 -177.4809 -174.6697 7.1285 9.1128 -169.089 174.3669 -6.9604 -9.4303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0287989130 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 0 363.8847699999999 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AuxInfo=1/0/N:16,3,15,17,2,4,14,12,1,5,29,31,13,27,23,11,25,24,6,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,18.2,20.1/rA:32nC3C3C3C3C3NHHHHI2C3C3C3C3C3C3HHHHHB4N2N2HC3O1C3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s23;s23;s1;;s27;s25s27;s29;s24s27;s31;/rC:.5306,2.0254,-1.2875;1.7612,2.6052,-1.5265;2.6815,2.7019,-.4805;2.3307,2.2242,.7767;1.0825,1.6477,.952;.2095,1.5532,-.0666;3.6639,3.1471,-.6489;1.9947,2.9728,-2.5257;3.0181,2.2726,1.6205;.728,1.2437,1.8998;-.7797,-1.4603,-.8694;1.6973,-1.3579,1.4501;1.5251,-1.2113,.0808;2.5921,-.9667,-.771;3.8738,-.8317,-.2269;4.0673,-.9616,1.1498;2.9827,-1.2321,1.9868;.8365,-1.5392,2.1011;2.4382,-.8736,-1.8505;4.7263,-.631,-.8818;5.0706,-.8638,1.5712;3.1378,-1.3442,3.0634;-1.1491,.8131,.1321;-1.411,.4819,1.5422;-2.1877,1.3458,-.7692;-.2484,1.9154,-2.0434;-3.7691,.5195,.9045;-4.9195,.2605,1.19;-3.3929,1.1542,-.4052;-4.2458,1.4761,-1.0268;-2.6359,.3132,1.8616;-2.9336,.0233,2.8831; 0.4145250 0.2161884 0.1861109 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= 371 371 371 371 371 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= 372 372 372 372 372 MxSgAt= 32 MxSgA2= 32. 1 0.7815 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 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. 9621 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= 0. 93 vectors produced by pass 0 Test12= 4.30D-14 1.01D-09 XBig12= 2.80D-01 1.22D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.30D-14 1.01D-09 XBig12= 7.83D-02 4.09D-02. 93 vectors produced by pass 2 Test12= 4.30D-14 1.01D-09 XBig12= 4.17D-03 1.22D-02. 93 vectors produced by pass 3 Test12= 4.30D-14 1.01D-09 XBig12= 9.94D-05 9.66D-04. 93 vectors produced by pass 4 Test12= 4.30D-14 1.01D-09 XBig12= 1.67D-06 1.41D-04. 93 vectors produced by pass 5 Test12= 4.30D-14 1.01D-09 XBig12= 2.24D-08 1.84D-05. 93 vectors produced by pass 6 Test12= 4.30D-14 1.01D-09 XBig12= 2.27D-10 1.38D-06. 83 vectors produced by pass 7 Test12= 4.30D-14 1.01D-09 XBig12= 2.55D-12 1.45D-07. 44 vectors produced by pass 8 Test12= 4.30D-14 1.01D-09 XBig12= 2.35D-14 1.09D-08. 2 vectors produced by pass 9 Test12= 4.30D-14 1.01D-09 XBig12= 7.44D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 780 with 99 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 407.735 44.300 190.082 -9.592 -30.088 256.375 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 I C C C C C C H H H H H B N N H C O C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 14 14 1 13 17 13 1 13 1 0.01736 -0.01370 0.01974 -0.01356 0.01785 -0.03676 -0.00160 0.00063 0.00062 -0.00140 0.00000 0.00082 0.04430 -0.00078 0.00239 -0.00005 0.00165 0.00031 0.00036 0.00009 -0.00001 0.00018 0.06366 -0.02212 -0.01170 -0.00138 -0.02920 0.10548 0.01691 -0.00221 0.02616 -0.00281 19.51686 -15.39616 22.18760 -15.23921 20.07162 -11.87847 -7.15186 2.81538 2.76249 -6.24933 0.00442 0.91625 49.79946 -0.87692 2.68904 -0.05285 1.85737 1.38981 1.59203 0.40047 -0.05631 0.78255 91.30814 -7.14637 -3.77881 -6.17707 -32.82311 -63.94331 19.01431 -9.87967 29.41405 -12.54432 6.96410 -5.49373 7.91709 -5.43773 7.16205 -4.23853 -2.55196 1.00460 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NGot= 1572864000 LenX= 1572576622 LenY= 1572437052 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. 0.7781 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 I C C C C C C H H H H H B N N H C O C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 14 14 1 13 17 13 1 13 1 0.00481 -0.00372 0.00525 -0.00383 0.00561 -0.01414 -0.00042 0.00016 0.00019 -0.00040 0.00008 -0.00689 0.47697 -0.00818 0.03024 -0.00531 0.02795 0.00465 0.00472 0.00101 0.00039 0.00116 0.03534 -0.01363 -0.00089 -0.00038 -0.00922 0.02818 0.00120 -0.00028 0.01381 -0.00121 5.40698 -4.18373 5.89751 -4.30340 6.31090 -4.56994 -1.87733 0.70981 0.83311 -1.78478 0.06968 -7.74136 536.20821 -9.19799 33.99501 -5.97132 31.41750 20.76297 21.07785 4.51821 1.75475 5.18371 50.69686 -4.40435 -0.28606 -1.71542 -10.36188 -17.08313 1.34991 -1.24452 15.52496 -5.39859 1.92934 -1.49286 2.10438 -1.53556 2.25189 -1.63067 -0.66988 0.25328 0.29727 -0.63685 0.02486 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1.21297 1.23100 1.23797 1.25616 1.26859 1.28027 1.29175 1.29743 1.30213 1.32125 1.32917 1.33315 1.34460 1.34779 1.36085 1.36579 1.37895 1.39539 1.40214 1.41769 1.42797 1.45794 1.46136 1.48361 1.50261 1.53828 1.57245 1.58568 1.60139 1.62330 1.63302 1.67928 1.71098 1.72102 1.73851 1.74983 1.75613 1.76218 1.78540 1.78935 1.79356 1.80322 1.80748 1.81383 1.82657 1.83276 1.84185 1.84704 1.85119 1.86430 1.86664 1.87060 1.87467 1.89214 1.92176 1.93860 1.94523 1.95457 1.96753 1.98059 1.98441 2.00815 2.01383 2.01886 2.02838 2.03750 2.04337 2.05067 2.05942 2.07238 2.07937 2.08568 2.12522 2.14248 2.17866 2.18444 2.20411 2.20789 2.21209 2.24497 2.25055 2.27885 2.28843 2.32378 2.35491 2.37781 2.38376 2.39206 2.39486 2.40382 2.40888 2.41446 2.43314 2.43809 2.44560 2.45897 2.47123 2.47216 2.51008 2.56112 2.57782 2.60007 2.60333 2.61074 2.65433 2.67963 2.69168 2.70820 2.72336 2.73382 2.74772 2.75318 2.76467 2.77032 2.77920 2.80303 2.80995 2.81457 2.81868 2.82960 2.89973 2.92020 2.92881 2.94169 2.95124 2.97878 2.98931 3.02573 3.05163 3.10725 3.15996 3.17048 3.19748 3.21612 3.22786 3.25217 3.26519 3.28298 3.40282 3.48950 3.55887 3.68123 3.72210 3.73765 18.94207 19.10544 19.15545 56.78918 -19.25100 -14.54429 -14.43228 -14.42981 -10.38962 -10.38917 -10.38026 -10.36877 -10.35585 -10.35409 -10.34677 -10.34431 -10.30975 -10.30840 -10.30742 -10.30627 -10.30427 -10.30338 -6.93858 -6.90290 -4.95631 -4.94994 -4.94625 -1.99055 -1.98940 -1.98623 -1.98112 -1.98069 -1.13415 -1.12134 -1.02200 -0.97577 -0.95449 -0.94949 -0.91124 -0.83995 -0.83073 -0.79113 -0.78423 -0.76732 -0.75393 -0.71153 -0.70031 -0.69221 -0.67347 -0.65276 -0.63005 -0.60156 -0.60040 -0.59295 -0.58089 -0.56677 -0.56015 -0.53578 -0.53346 -0.53142 -0.51447 -0.51313 -0.50903 -0.50203 -0.49366 -0.47685 -0.46924 -0.46161 -0.44793 -0.42832 -0.41727 -0.41452 -0.38969 -0.38539 -0.38119 -0.35521 -0.33965 -0.33544 -0.31980 -0.31741 -0.29144 -0.04259 -0.01859 0.00991 0.02512 0.05512 0.05923 0.06723 0.11334 0.11530 0.14766 0.15620 0.16845 0.16946 0.18400 0.18655 0.19598 0.20584 0.21056 0.21629 0.22037 0.22723 0.23043 0.23681 0.24289 0.25734 0.29675 0.30393 0.30955 0.31669 0.32142 0.32933 0.34186 0.34433 0.35325 0.35880 0.36965 0.37527 0.38296 0.40261 0.40650 0.41001 0.42212 0.42944 0.43775 0.45020 0.45443 0.46541 0.47656 0.48352 0.48896 0.49296 0.51221 0.51624 0.52042 0.52833 0.53876 0.54516 0.55531 0.55651 0.55914 0.56525 0.57626 0.57730 0.59065 0.59348 0.61554 0.62022 0.62749 0.64143 0.64223 0.65011 0.65872 0.67877 0.68763 0.69432 0.69824 0.70053 0.70455 0.71669 0.72105 0.72442 0.73339 0.73576 0.74318 0.75151 0.75583 0.75672 0.76079 0.76859 0.77072 0.77890 0.78116 0.78291 0.79588 0.80235 0.81268 0.82140 0.82678 0.83134 0.83473 0.84677 0.85632 0.86114 0.86915 0.87853 0.89634 0.91406 0.92227 0.94044 0.95456 0.95995 0.97949 1.00093 1.00969 1.02869 1.03957 1.06638 1.08288 1.10722 1.11355 1.13096 1.13772 1.14482 1.15293 1.16580 1.20042 1.21054 1.21399 1.23262 1.23955 1.25746 1.27044 1.28157 1.29292 1.29916 1.30327 1.32174 1.33102 1.33523 1.34842 1.35146 1.36209 1.36808 1.38054 1.39656 1.40349 1.41887 1.42884 1.46060 1.46253 1.48818 1.50418 1.54168 1.57688 1.58701 1.60490 1.62601 1.64048 1.68079 1.71158 1.72165 1.74123 1.75071 1.75717 1.76323 1.78713 1.79133 1.79428 1.80366 1.80835 1.81488 1.82747 1.83448 1.84292 1.84912 1.85335 1.86679 1.87191 1.87237 1.87683 1.89400 1.92464 1.93989 1.95073 1.95690 1.97098 1.98257 1.98474 2.01006 2.01781 2.02057 2.02995 2.03875 2.04489 2.05172 2.06021 2.07300 2.08004 2.08793 2.13170 2.14325 2.17943 2.18503 2.20493 2.21008 2.21249 2.24605 2.25801 2.28097 2.29023 2.32449 2.35652 2.37907 2.38701 2.39476 2.39818 2.40536 2.41229 2.42085 2.43611 2.44406 2.44678 2.45965 2.47160 2.47254 2.51062 2.56187 2.57874 2.60063 2.60365 2.61329 2.65491 2.68068 2.69206 2.70901 2.72808 2.73841 2.74952 2.75684 2.76482 2.77095 2.77969 2.80397 2.81064 2.81568 2.82194 2.83107 2.90138 2.92689 2.93652 2.94204 2.95278 2.98169 2.98993 3.02604 3.05174 3.11190 3.16014 3.17060 3.19993 3.21644 3.23191 3.25330 3.26560 3.28668 3.40314 3.49066 3.55961 3.68469 3.72286 3.73889 18.94289 19.10608 19.15903 56.78960 2-A. 2.74328435e+00 2.00021857e+00 -1.94000894e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9727 5.0840 -0.4931 8.6435 -141.1991 -131.3488 -128.3511 10.2793 3.2184 -3.8641 -7.5661 2.2842 5.2819 10.2793 3.2184 -3.8641 103.9912 -43.9807 -37.2542 -5.3199 13.1945 -40.8289 3.9522 -14.2003 -22.1660 -7.2458 -5359.5515 -1903.1218 -1099.7613 148.5316 217.0058 163.9998 44.9633 12.9578 24.1476 -1080.1756 -985.6842 -472.3202 3.6500 -21.9360 42.1304 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1101.9321258 0.77809 0. 0.750426 9.414E-9 1.437E-5 -5.5908141,2.4374291,3.1533851,7.0668434,3.5246684,-3.3800891 C01 [X(C14H12B1I1N3O1)] 2.6786291 2.0799269 -0.2509384 0.000003991 -0.000002222 -0.000004741 -0.000000518 0.000001166 0.000002292 0.000004078 0.000001581 -0.000002253 -0.000004718 -0.000001697 0.000003803 0.000004406 0.000009138 0.000003584 -0.000013186 -0.000006092 0.000004108 0.000000275 0.000000467 0.000001873 0.000000951 0.000000878 0.000001186 -0.000000317 0.000000308 0.000001908 0.000000845 -0.000002957 0.000000087 0.000049393 -0.000009187 0.000003417 -0.000015129 -0.000006000 0.000000072 -0.000030282 0.000001383 -0.000007190 -0.000007758 0.000000765 -0.000010148 -0.000000447 -0.000003915 0.000004312 -0.000001982 -0.000000681 -0.000000763 0.000001679 -0.000001810 -0.000005663 0.000000862 0.000000200 -0.000002931 0.000000863 0.000001138 0.000001731 -0.000001747 0.000000445 -0.000000113 -0.000000800 -0.000000439 0.000000029 -0.000002197 -0.000002137 -0.000001464 0.000004126 0.000017993 0.000037868 0.000037511 0.000013370 -0.000034795 0.000002514 -0.000007486 -0.000002719 0.000000688 0.000002570 0.000001087 0.000067597 -0.000002759 0.000018492 -0.000060606 -0.000009784 0.000010280 0.000010150 0.000000599 -0.000010648 -0.000005036 0.000001968 0.000002602 -0.000035887 0.000007809 -0.000012177 -0.000009320 -0.000004609 -0.000003125 363.8847699999999 AuxInfo=1/0/N:16,3,15,17,2,4,14,12,1,5,29,31,13,27,23,11,25,24,6,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,18.2,20.1/rA:32nC3C3C3C3C3NHHHHI2C3C3C3C3C3C3HHHHHB4N2N2HC3O1C3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s23;s23;s1;;s27;s25s27;s29;s24s27;s31;/rC:.2154,2.0678,-1.1088;1.4139,2.6931,-1.3922;2.3999,2.7516,-.4049;2.145,2.1907,.8411;.9245,1.5721,1.0623;-.0125,1.5155,.0993;3.3585,3.2318,-.6099;1.5715,3.1255,-2.3802;2.8862,2.207,1.6393;.6437,1.1032,2.0049;-.9856,-1.47,-.8195;1.6386,-1.4405,1.3343;1.3716,-1.2173,-.0093;2.3733,-.8943,-.9127;3.6853,-.7581,-.4466;3.9736,-.9646,.9039;2.9539,-1.313,1.7921;.8276,-1.6829,2.028;2.1453,-.7412,-1.9721;4.4872,-.4964,-1.1426;5.0005,-.8656,1.2637;3.1834,-1.4849,2.8474;-1.3377,.7292,.3411;-1.497,.3079,1.7425;-2.4462,1.287,-.4558;-.61,1.9825,-1.8173;-3.8928,.3211,1.2644;-5.0153,.0153,1.6084;-3.6196,1.0424,-.0259;-4.5193,1.3781,-.5693;-2.6936,.0882,2.1307;-2.9155,-.2697,3.1498; Gaussian 16 GINC-NODO01 BPR coments ES64L-G16RevC.02 90 C1[X(C14H12BIN3O)] 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 0 363.8847699999999 AuxInfo=1/0/N:16,3,15,17,2,4,14,12,1,5,29,31,13,27,23,11,25,24,6,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,18.2,20.1/rA:32nC3C3C3C3C3NHHHHI2C3C3C3C3C3C3HHHHHB4N2N2HC3O1C3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s23;s23;s1;;s27;s25s27;s29;s24s27;s31;/rC:.2154,2.0678,-1.1088;1.4139,2.6931,-1.3922;2.3999,2.7516,-.4049;2.145,2.1907,.8411;.9245,1.5721,1.0623;-.0125,1.5154,.0993;3.3585,3.2318,-.6099;1.5715,3.1255,-2.3802;2.8862,2.207,1.6393;.6437,1.1032,2.0049;-.9856,-1.47,-.8195;1.6386,-1.4405,1.3343;1.3716,-1.2173,-.0093;2.3733,-.8943,-.9127;3.6853,-.7581,-.4466;3.9736,-.9646,.9039;2.9539,-1.313,1.7921;.8276,-1.6829,2.028;2.1453,-.7412,-1.9721;4.4872,-.4964,-1.1426;5.0005,-.8656,1.2637;3.1834,-1.4849,2.8474;-1.3377,.7292,.3411;-1.497,.3079,1.7425;-2.4462,1.287,-.4558;-.61,1.9825,-1.8173;-3.8928,.3211,1.2644;-5.0153,.0153,1.6084;-3.6196,1.0424,-.0259;-4.5193,1.378,-.5693;-2.6936,.0882,2.1307;-2.9155,-.2697,3.1498; 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 1 127 12 12 12 12 12 12 1 1 1 1 1 11 14 14 1 12 16 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3 2 2 1 0 0 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_TS_PhI.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 R36 1 1 1 2 2 3 3 4 4 5 5 6 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 24 25 27 27 27 29 31 2 6 26 3 8 4 7 5 9 6 10 23 12 18 13 23 13 17 18 14 15 19 16 20 17 21 22 24 25 31 29 28 29 31 30 32 1.3812 1.3478 1.0911 1.3966 1.0899 1.39 1.0916 1.386 1.0894 1.3448 1.0896 1.5598 2.8125 2.7923 2.5053 2.5115 1.3879 1.3986 1.0944 1.387 1.399 1.0944 1.3963 1.0937 1.3965 1.0926 1.0935 1.472 1.4747 1.277 1.2735 1.2132 1.5032 1.4976 1.1034 1.1027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 13 10 10 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 6 6 6 11 11 24 23 23 28 28 29 25 25 27 24 24 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 23 23 23 23 23 24 25 27 27 27 29 29 29 31 31 31 6 26 26 3 8 8 4 7 7 5 9 9 6 10 10 5 23 23 12 18 23 13 17 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 11 24 25 24 25 25 31 29 29 31 31 27 30 30 27 32 32 121.0756 123.9567 114.9669 119.1138 119.4115 121.4742 119.1662 120.3806 120.4532 118.9862 121.7367 119.2646 121.2028 123.8548 114.9422 120.4488 119.2883 120.1468 95.264 114.8067 83.9233 90.9904 99.9143 118.8912 120.4485 120.6355 118.5432 119.4925 121.9435 118.8784 120.8369 120.2836 120.1004 119.9321 119.9661 120.086 119.9481 119.9615 120.0822 119.932 119.9857 104.5139 112.569 111.3532 101.8031 100.7724 122.7785 116.1047 115.9442 122.1736 122.5243 115.1886 123.3263 121.7811 114.8674 123.212 121.69 115.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 26 26 2 2 26 26 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 6 6 1 1 1 5 5 5 5 5 23 23 13 13 13 10 10 17 17 18 18 10 10 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 6 11 25 6 11 24 23 23 23 23 28 28 31 31 28 28 29 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 24 24 25 25 27 27 27 27 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 23 23 23 23 23 23 12 12 13 13 23 23 23 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 25 25 25 31 31 29 29 29 29 29 29 31 31 31 31 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 6 10 1 23 1 23 12 18 12 18 11 24 25 11 24 25 13 17 12 14 6 24 25 11 14 11 14 11 14 16 22 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 31 31 31 29 29 29 27 32 27 30 25 30 25 30 24 32 24 32 -0.0987 179.638 179.5805 -0.6827 0.5437 -175.5464 -179.1628 4.747 -0.6198 179.3755 179.6491 -0.3556 0.8927 179.602 -179.1026 -0.3932 -0.4671 179.6853 -179.2089 0.9435 -0.2566 175.8 179.6038 -4.3396 -90.2108 -101.8604 89.9329 78.2833 76.1801 -174.1616 -31.7894 -99.9222 9.7361 152.1084 -30.4076 89.1678 74.8042 -106.8228 36.5276 -80.8019 152.1298 -78.6583 103.0106 179.4408 1.1097 -2.3609 179.3081 -96.6007 83.2954 0.0891 179.9852 -178.1058 1.7903 -179.9142 0.4798 -1.5985 178.7954 0.8912 -179.5327 -179.5005 0.0756 0.2646 179.5005 -179.3114 -0.0756 -0.7607 179.3432 -179.9965 0.1074 156.6107 -92.0363 19.1663 -157.3315 92.2853 -19.4405 -3.873 177.5398 4.4383 -177.4809 -174.6697 7.1285 9.1128 -169.089 174.3669 -6.9604 -9.4303 169.2424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.27803 0.00232 0.00369 0.00571 0.00608 0.00882 0.01182 0.01307 0.01444 0.01478 0.01707 0.01758 0.01815 0.01902 0.01950 0.02128 0.02181 0.02216 0.02345 0.02398 0.02460 0.02519 0.02588 0.02744 0.02849 0.02967 0.02980 0.03109 0.03564 0.04414 0.04781 0.06459 0.08097 0.08439 0.09472 0.10385 0.10560 0.10833 0.10981 0.11237 0.11362 0.12064 0.12145 0.12174 0.12259 0.12804 0.12974 0.13767 0.14835 0.15333 0.17471 0.18399 0.18985 0.19426 0.20065 0.20393 0.21670 0.21868 0.22742 0.25924 0.26330 0.28218 0.29480 0.30519 0.31186 0.33823 0.34180 0.34555 0.35367 0.35669 0.36045 0.36094 0.36413 0.36728 0.37098 0.37214 0.37288 0.40404 0.42475 0.43685 0.45243 0.47924 0.48440 0.50441 0.51632 0.52103 0.55641 0.64008 0.73641 0.86962 R15 R16 R28 R29 D73 1 -0.78164 0.39151 -0.14475 -0.13197 -0.11236 D70 R30 R34 D34 R32 Angle between quadratic step and forces= 83.86 degrees. 1 2 0.00039287 0.00000009 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.61008 2.54695 2.06180 2.63911 2.05969 2.62673 2.06284 2.61924 2.05862 2.54136 2.05905 2.94760 5.31492 5.27677 4.73442 4.74599 2.62269 2.64301 2.06813 2.62107 2.64364 2.06819 2.63861 2.06670 2.63897 2.06463 2.06635 2.78163 2.78686 2.41322 2.40650 2.29261 2.84067 2.83008 2.08508 2.08387 2.11317 2.16345 2.00655 2.07893 2.08412 2.12012 2.07984 2.10104 2.10230 2.07670 2.12471 2.08156 2.11539 2.16167 2.00612 2.10223 2.08197 2.09696 1.66267 2.00375 1.46474 1.58808 1.74383 2.07504 2.10222 2.10549 2.06897 2.08554 2.12831 2.07482 2.10900 2.09934 2.09615 2.09321 2.09380 2.09590 2.09349 2.09372 2.09583 2.09321 2.09415 1.82411 1.96470 1.94348 1.77680 1.75881 2.14289 2.02641 2.02361 2.13233 2.13845 2.01042 2.15245 2.12548 2.00481 2.15046 2.12389 2.00860 -0.00172 3.13527 3.13427 -0.01192 0.00949 -3.06386 -3.12698 0.08285 -0.01082 3.13069 3.13547 -0.00621 0.01558 3.13465 -3.12593 -0.00686 -0.00815 3.13610 -3.12778 0.01647 -0.00448 3.06829 3.13468 -0.07574 -1.57448 -1.77780 1.56963 1.36630 1.32959 -3.03969 -0.55483 -1.74397 0.16993 2.65479 -0.53071 1.55627 1.30558 -1.86441 0.63753 -1.41026 2.65517 -1.37285 1.79787 3.13183 0.01937 -0.04120 3.12952 -1.68600 1.45378 0.00155 3.14134 -3.10853 0.03125 -3.14009 0.00837 -0.02790 3.12057 0.01555 -3.13344 -3.13288 0.00132 0.00462 3.13287 -3.12957 -0.00132 -0.01328 3.13013 -3.14153 0.00187 2.73337 -1.60634 0.33452 -2.74595 1.61068 -0.33930 -0.06760 3.09865 0.07746 -3.09763 -3.04856 0.12441 0.15905 -2.95116 3.04328 -0.12148 -0.16459 2.95384 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 -0.00005 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00003 0.00000 0.00006 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00038 0.00077 -0.00006 -0.00042 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00008 0.00002 -0.00003 0.00005 0.00005 -0.00009 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00014 0.00003 -0.00010 -0.00010 -0.00011 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00004 -0.00006 -0.00006 0.00018 -0.00003 -0.00002 0.00006 0.00004 -0.00005 0.00004 0.00002 0.00001 0.00005 -0.00006 0.00002 0.00005 -0.00007 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00012 -0.00004 -0.00013 0.00003 0.00001 0.00011 0.00009 -0.00031 -0.00041 -0.00039 -0.00049 -0.00039 -0.00018 -0.00036 -0.00037 -0.00016 -0.00034 0.00032 0.00027 -0.00004 -0.00012 0.00031 0.00028 0.00025 -0.00025 -0.00016 -0.00007 0.00002 -0.00007 0.00002 0.00018 0.00019 0.00000 0.00000 0.00000 0.00001 0.00007 0.00008 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00048 -0.00036 -0.00027 0.00053 0.00052 0.00031 -0.00003 -0.00008 -0.00006 -0.00007 -0.00018 -0.00017 -0.00019 -0.00019 0.00024 0.00028 0.00024 0.00029 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00038 0.00077 -0.00006 -0.00042 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00008 0.00002 -0.00003 0.00005 0.00005 -0.00009 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00014 0.00003 -0.00010 -0.00010 -0.00011 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00004 -0.00006 -0.00006 0.00018 -0.00003 -0.00002 0.00006 0.00004 -0.00005 0.00004 0.00002 0.00001 0.00005 -0.00006 0.00002 0.00005 -0.00007 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00012 -0.00004 -0.00013 0.00003 0.00001 0.00011 0.00009 -0.00031 -0.00041 -0.00039 -0.00049 -0.00039 -0.00018 -0.00036 -0.00037 -0.00016 -0.00034 0.00032 0.00027 -0.00004 -0.00012 0.00031 0.00028 0.00025 -0.00025 -0.00016 -0.00007 0.00002 -0.00007 0.00002 0.00018 0.00019 0.00000 0.00000 0.00000 0.00001 0.00007 0.00008 -0.00002 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00048 -0.00036 -0.00027 0.00053 0.00052 0.00031 -0.00003 -0.00008 -0.00006 -0.00007 -0.00018 -0.00017 -0.00019 -0.00019 0.00024 0.00028 0.00024 0.00029 2.61008 2.54695 2.06180 2.63910 2.05969 2.62673 2.06284 2.61924 2.05862 2.54137 2.05905 2.94763 5.31530 5.27753 4.73436 4.74557 2.62268 2.64301 2.06812 2.62106 2.64364 2.06819 2.63860 2.06670 2.63897 2.06463 2.06635 2.78160 2.78694 2.41324 2.40647 2.29266 2.84072 2.83000 2.08509 2.08387 2.11318 2.16343 2.00657 2.07893 2.08412 2.12013 2.07983 2.10104 2.10231 2.07671 2.12470 2.08156 2.11539 2.16166 2.00613 2.10222 2.08197 2.09697 1.66281 2.00379 1.46464 1.58798 1.74373 2.07502 2.10223 2.10549 2.06895 2.08553 2.12834 2.07481 2.10901 2.09935 2.09615 2.09321 2.09381 2.09590 2.09349 2.09372 2.09583 2.09320 2.09414 1.82415 1.96464 1.94342 1.77698 1.75878 2.14286 2.02647 2.02365 2.13228 2.13849 2.01044 2.15246 2.12553 2.00476 2.15047 2.12394 2.00853 -0.00173 3.13526 3.13425 -0.01195 0.00948 -3.06386 -3.12697 0.08288 -0.01081 3.13071 3.13549 -0.00618 0.01559 3.13467 -3.12593 -0.00685 -0.00818 3.13598 -3.12782 0.01634 -0.00445 3.06830 3.13479 -0.07565 -1.57478 -1.77820 1.56923 1.36581 1.32920 -3.03987 -0.55518 -1.74434 0.16977 2.65446 -0.53039 1.55654 1.30554 -1.86453 0.63783 -1.40998 2.65541 -1.37310 1.79771 3.13176 0.01939 -0.04128 3.12953 -1.68582 1.45397 0.00155 3.14134 -3.10853 0.03126 -3.14002 0.00845 -0.02792 3.12056 0.01555 -3.13342 -3.13288 0.00133 0.00464 3.13289 -3.12957 -0.00132 -0.01330 3.13010 -3.14155 0.00186 2.73289 -1.60670 0.33425 -2.74542 1.61120 -0.33899 -0.06763 3.09858 0.07741 -3.09769 -3.04874 0.12424 0.15885 -2.95135 3.04351 -0.12120 -0.16435 2.95412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000008 0.001423 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.191841e-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 R36 1 1 1 2 2 3 3 4 4 5 5 6 10 10 11 11 12 12 12 13 14 14 15 15 16 16 17 23 23 24 25 27 27 27 29 31 2 6 26 3 8 4 7 5 9 6 10 23 12 18 13 23 13 17 18 14 15 19 16 20 17 21 22 24 25 31 29 28 29 31 30 32 1.3812 1.3478 1.0911 1.3966 1.0899 1.39 1.0916 1.386 1.0894 1.3448 1.0896 1.5598 2.8125 2.7923 2.5053 2.5115 1.3879 1.3986 1.0944 1.387 1.399 1.0944 1.3963 1.0937 1.3965 1.0926 1.0935 1.472 1.4747 1.277 1.2735 1.2132 1.5032 1.4976 1.1034 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 13 10 10 13 13 17 11 11 12 13 13 15 14 14 16 15 15 17 12 12 16 6 6 6 11 11 24 23 23 28 28 29 25 25 27 24 24 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 23 23 23 23 23 24 25 27 27 27 29 29 29 31 31 31 6 26 26 3 8 8 4 7 7 5 9 9 6 10 10 5 23 23 12 18 23 13 17 17 18 18 12 14 14 15 19 19 16 20 20 17 21 21 16 22 22 11 24 25 24 25 25 31 29 29 31 31 27 30 30 27 32 32 121.0756 123.9567 114.9669 119.1138 119.4115 121.4742 119.1662 120.3806 120.4532 118.9862 121.7367 119.2646 121.2028 123.8548 114.9422 120.4488 119.2883 120.1468 95.264 114.8067 83.9233 90.9904 99.9143 118.8912 120.4485 120.6355 118.5432 119.4925 121.9435 118.8784 120.8369 120.2836 120.1004 119.9321 119.9661 120.086 119.9481 119.9615 120.0822 119.932 119.9857 104.5139 112.569 111.3532 101.8031 100.7724 122.7785 116.1047 115.9442 122.1736 122.5243 115.1886 123.3263 121.7811 114.8674 123.212 121.69 115.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 26 26 2 2 26 26 1 1 8 8 2 2 7 7 3 3 9 9 4 4 10 10 4 4 6 6 1 1 1 5 5 5 5 5 23 23 13 13 13 10 10 17 17 18 18 10 10 13 13 18 18 11 11 12 12 13 13 19 19 14 14 20 20 15 15 21 21 6 11 25 6 11 24 23 23 23 23 28 28 31 31 28 28 29 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 23 23 23 23 23 23 24 24 25 25 27 27 27 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 23 23 23 23 23 23 12 12 13 13 23 23 23 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 24 24 24 25 25 25 31 31 29 29 29 29 29 29 31 31 31 3 8 3 8 5 23 5 23 4 7 4 7 5 9 5 9 6 10 6 10 1 23 1 23 12 18 12 18 11 24 25 11 24 25 13 17 12 14 6 24 25 11 14 11 14 11 14 16 22 16 22 16 22 15 19 15 19 16 20 16 20 17 21 17 21 12 22 12 22 31 31 31 29 29 29 27 32 27 30 25 30 25 30 24 32 24 -0.0987 179.638 179.5805 -0.6827 0.5437 -175.5464 -179.1628 4.747 -0.6198 179.3755 179.6491 -0.3556 0.8927 179.602 -179.1026 -0.3932 -0.4671 179.6853 -179.2089 0.9435 -0.2566 175.8 179.6038 -4.3396 -90.2108 -101.8604 89.9329 78.2833 76.1801 -174.1616 -31.7894 -99.9222 9.7361 152.1084 -30.4076 89.1678 74.8042 -106.8228 36.5276 -80.8019 152.1298 -78.6583 103.0106 179.4408 1.1097 -2.3609 179.3081 -96.6007 83.2954 0.0891 179.9852 -178.1058 1.7903 -179.9142 0.4798 -1.5985 178.7954 0.8912 -179.5327 -179.5005 0.0756 0.2646 179.5005 -179.3114 -0.0756 -0.7607 179.3432 -179.9965 0.1074 156.6107 -92.0363 19.1663 -157.3315 92.2853 -19.4405 -3.873 177.5398 4.4383 -177.4809 -174.6697 7.1285 9.1128 -169.089 174.3669 -6.9604 -9.4303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 373 A 352 A 352 626 373 78 77 1723.6412857589 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 -0.0290159595 0.000000 1.381193 0.000000 2.394800 1.396555 0.000000 2.746020 2.403032 1.390004 0.000000 2.337131 2.742359 2.391755 1.386043 0.000000 1.347787 2.376127 2.757151 2.379294 1.344831 0.000000 3.388696 2.164250 1.091610 2.159121 3.387470 3.848720 0.000000 2.138744 1.089941 2.174356 3.402876 3.831745 3.353989 2.517738 0.000000 3.834655 3.404991 2.170687 1.089376 2.141049 3.354428 2.516349 4.327643 0.000000 3.287672 3.828976 3.407132 2.188842 1.089604 2.057105 4.328766 4.917257 2.526042 0.000000 3.747269 4.839063 5.427233 5.095005 4.055139 3.271696 6.404831 5.485672 5.878471 4.153701 0.000000 4.505841 4.956925 4.601990 3.699445 3.108037 3.604028 5.344958 5.886467 3.867039 2.812535 3.394966 0.000000 3.652087 4.147930 4.118942 3.596636 3.021386 3.065188 4.909443 4.951861 4.091099 3.157764 2.505347 1.387868 0.000000 3.670051 3.744313 3.681160 3.556023 3.475988 3.538785 4.252868 4.353766 4.048871 3.936223 3.409113 2.426298 1.387009 0.000000 4.523807 4.238457 3.737923 3.567423 3.915154 4.375017 4.006594 4.825927 3.712304 4.327337 4.739479 2.797534 2.398974 1.398955 0.000000 5.231742 5.020292 4.242613 3.647475 3.969507 4.763121 4.503274 5.769286 3.432513 4.071463 5.274408 2.421630 2.769150 2.421978 1.396291 0.000000 5.229291 5.344261 4.653528 3.719598 3.602127 4.434623 5.156436 6.246632 3.523985 3.349784 4.729195 1.398620 2.399582 2.797952 2.419658 1.396481 0.000000 4.927740 5.584926 5.296828 4.260254 3.396686 3.828240 6.125251 6.565586 4.418198 2.792344 3.382523 1.094405 2.159475 3.414496 3.891703 3.417196 2.171135 0.000000 3.515689 3.558826 3.836656 4.063241 4.006074 3.746837 4.371700 3.930226 4.720406 4.633865 3.414913 3.417274 2.162827 1.094437 2.167728 3.415282 3.892351 4.315546 0.000000 4.982468 4.436270 3.930675 4.079410 4.672555 5.083037 3.931493 4.811555 4.196426 5.219030 5.568117 3.891176 3.392815 2.163326 1.093651 2.161294 3.410376 4.985352 2.496563 0.000000 6.093528 5.708071 4.757258 4.204009 4.753563 5.670562 4.795292 6.400397 3.748593 4.838136 6.366948 3.411459 3.861704 3.411680 2.160193 1.092555 2.160507 4.320330 4.317183 2.487977 0.000000 6.089496 6.209716 5.398033 4.314328 4.199296 5.173733 5.850627 7.154106 3.895818 3.722674 5.552189 2.162868 3.393306 3.891391 3.410306 2.161520 1.093464 2.502090 4.985767 4.312409 2.488619 0.000000 2.511258 3.799057 4.314701 3.809935 2.519631 1.559805 5.405791 4.648835 4.659486 2.614183 2.511472 3.814754 3.354415 4.240221 5.297487 5.603243 4.969371 3.654115 4.432164 6.134633 6.600575 5.623516 0.000000 3.762911 4.897841 5.076308 4.197831 2.815112 2.522318 6.136708 5.861003 4.778040 2.298665 3.160153 3.613234 3.691057 4.845047 5.725791 5.678943 4.737174 3.073873 5.307047 6.691918 6.619947 5.132338 1.471976 0.000000 2.849534 4.213526 5.062779 4.855645 3.707750 2.506596 6.123761 4.819223 5.802557 3.954189 3.141162 5.227708 4.587646 5.309824 6.463552 6.937758 6.401152 5.070255 5.243470 7.191963 7.939969 7.091278 1.474744 2.586905 0.000000 1.091058 2.186682 3.412544 3.834071 3.288601 2.061148 4.332164 2.526284 4.921514 4.117457 3.613302 5.167686 4.175389 4.241919 5.276243 6.090925 6.048941 5.503453 3.877276 5.707990 7.005786 6.940520 2.599828 4.032753 2.389344 0.000000 5.055721 6.391002 6.949253 6.334819 4.981253 4.223842 8.035377 7.141881 7.046434 4.662589 4.000375 5.805558 5.630566 6.743969 7.843466 7.978984 7.058835 5.184751 6.932652 8.757127 8.972135 7.472637 2.747251 2.443096 2.446391 4.799376 0.000000 6.241485 7.583451 8.156347 7.522714 6.164720 5.436546 9.240563 8.304721 8.199894 5.776222 4.933570 6.816801 6.702929 7.859705 8.973392 9.069610 8.081296 6.099156 8.041529 9.905981 10.060372 8.426417 3.954766 3.532999 3.532523 5.917116 1.213197 0.000000 4.114798 5.470647 6.268956 5.941495 4.702582 3.640185 7.336867 6.068778 6.815791 4.722647 3.725621 5.971896 5.478963 6.360222 7.535301 7.908875 7.215621 5.605684 6.340568 8.326838 8.922442 7.805373 2.332348 2.858711 1.273464 3.626439 1.503217 2.381953 0.000000 4.815013 6.132662 7.056157 6.860247 5.686433 4.558237 8.093149 6.590233 7.772191 5.775677 4.545494 7.034750 6.461642 7.265669 8.479044 8.932467 8.286634 6.686204 7.132726 9.217404 9.950926 8.899554 3.372309 3.952741 2.078273 4.148017 2.207274 2.616386 1.103375 0.000000 4.782805 6.005627 6.282241 5.430988 4.053938 3.654020 7.349910 6.911173 5.988724 3.490474 3.748231 4.662504 4.775953 5.991724 6.931722 6.860420 5.828616 3.942876 6.398053 7.913308 7.801299 6.125951 2.334891 1.277019 2.861505 4.849349 1.497616 2.380850 2.533530 3.505272 0.000000 5.779485 6.939162 7.072344 6.082165 4.743016 4.573845 8.109231 7.889365 6.486568 3.982910 4.573972 5.040483 5.408987 6.698158 7.532798 7.279222 6.114083 4.155273 7.215779 8.560179 8.159361 6.226114 3.372830 2.079986 3.955283 5.921159 2.204353 2.620394 3.507512 4.372581 1.102736 0.000000 C14H12BIN3O(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 0 363.8847699999999 AuxInfo=1/0/N:16,3,15,17,2,4,14,12,1,5,29,31,13,27,23,11,25,24,6,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,18.2,20.1/rA:32nC3C3C3C3C3NHHHHI2C3C3C3C3C3C3HHHHHB4N2N2HC3O1C3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s23;s23;s1;;s27;s25s27;s29;s24s27;s31;/rC:.5306,2.0254,-1.2875;1.7612,2.6052,-1.5265;2.6815,2.7019,-.4805;2.3307,2.2242,.7767;1.0825,1.6477,.952;.2095,1.5532,-.0666;3.6639,3.1471,-.6489;1.9947,2.9728,-2.5257;3.0181,2.2726,1.6205;.728,1.2437,1.8998;-.7797,-1.4603,-.8694;1.6973,-1.3579,1.4501;1.5251,-1.2113,.0808;2.5921,-.9667,-.771;3.8738,-.8317,-.2269;4.0673,-.9616,1.1498;2.9827,-1.2321,1.9868;.8365,-1.5392,2.1011;2.4382,-.8736,-1.8505;4.7263,-.631,-.8818;5.0706,-.8638,1.5712;3.1378,-1.3442,3.0634;-1.1491,.8131,.1321;-1.411,.4819,1.5422;-2.1877,1.3458,-.7692;-.2484,1.9154,-2.0434;-3.7691,.5195,.9045;-4.9195,.2605,1.19;-3.3929,1.1542,-.4052;-4.2458,1.4761,-1.0268;-2.6359,.3132,1.8616;-2.9336,.0233,2.8831; 0.4145250 0.2161884 0.1861109 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= 372 372 372 372 372 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1101.93212582577 -1101.93212583 1 0.7781 9.094768129555e+02 -5.945134100776e+03 2.210112892195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572576622 LenY= 1572437052 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. 0.7781 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. 9621 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= 4.30D-14 1.01D-09 XBig12= 4.97D+02 1.08D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.30D-14 1.01D-09 XBig12= 5.45D+01 1.54D+00. 96 vectors produced by pass 2 Test12= 4.30D-14 1.01D-09 XBig12= 3.33D+00 2.99D-01. 96 vectors produced by pass 3 Test12= 4.30D-14 1.01D-09 XBig12= 1.08D-01 5.89D-02. 96 vectors produced by pass 4 Test12= 4.30D-14 1.01D-09 XBig12= 2.48D-03 8.02D-03. 96 vectors produced by pass 5 Test12= 4.30D-14 1.01D-09 XBig12= 3.74D-05 6.38D-04. 96 vectors produced by pass 6 Test12= 4.30D-14 1.01D-09 XBig12= 4.19D-07 5.22D-05. 85 vectors produced by pass 7 Test12= 4.30D-14 1.01D-09 XBig12= 4.08D-09 4.30D-06. 40 vectors produced by pass 8 Test12= 4.30D-14 1.01D-09 XBig12= 3.74D-11 4.05D-07. 3 vectors produced by pass 9 Test12= 4.30D-14 1.01D-09 XBig12= 3.44D-13 4.20D-08. 3 vectors produced by pass 10 Test12= 4.30D-14 1.01D-09 XBig12= 3.95D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 803 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.54 Bohr**3. 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Gaussian 16 12-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 90 C1[X(C14H12BIN3O)] 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 0 363.8847699999999 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chk=14_TS_PhI.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 1 127 12 12 12 12 12 12 1 1 1 1 1 11 14 14 1 12 16 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 14.0030740 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 2 1 1 1 1 5 0 0 0 0 0 0 1 1 1 1 1 3 2 2 1 0 0 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 4.5500000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "14_TS_PhI.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 923 A 807 A 807 1282 923 78 77 1723.6412857589 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 -0.0290159595 0.000000 1.381193 0.000000 2.394800 1.396555 0.000000 2.746020 2.403032 1.390004 0.000000 2.337131 2.742359 2.391755 1.386043 0.000000 1.347787 2.376127 2.757151 2.379294 1.344831 0.000000 3.388696 2.164250 1.091610 2.159121 3.387470 3.848720 0.000000 2.138744 1.089941 2.174356 3.402876 3.831745 3.353989 2.517738 0.000000 3.834655 3.404991 2.170687 1.089376 2.141049 3.354428 2.516349 4.327643 0.000000 3.287672 3.828976 3.407132 2.188842 1.089604 2.057105 4.328766 4.917257 2.526042 0.000000 3.747269 4.839063 5.427233 5.095005 4.055139 3.271696 6.404831 5.485672 5.878471 4.153701 0.000000 4.505841 4.956925 4.601990 3.699445 3.108037 3.604028 5.344958 5.886467 3.867039 2.812535 3.394966 0.000000 3.652087 4.147930 4.118942 3.596636 3.021386 3.065188 4.909443 4.951861 4.091099 3.157764 2.505347 1.387868 0.000000 3.670051 3.744313 3.681160 3.556023 3.475988 3.538785 4.252868 4.353766 4.048871 3.936223 3.409113 2.426298 1.387009 0.000000 4.523807 4.238457 3.737923 3.567423 3.915154 4.375017 4.006594 4.825927 3.712304 4.327337 4.739479 2.797534 2.398974 1.398955 0.000000 5.231742 5.020292 4.242613 3.647475 3.969507 4.763121 4.503274 5.769286 3.432513 4.071463 5.274408 2.421630 2.769150 2.421978 1.396291 0.000000 5.229291 5.344261 4.653528 3.719598 3.602127 4.434623 5.156436 6.246632 3.523985 3.349784 4.729195 1.398620 2.399582 2.797952 2.419658 1.396481 0.000000 4.927740 5.584926 5.296828 4.260254 3.396686 3.828240 6.125251 6.565586 4.418198 2.792344 3.382523 1.094405 2.159475 3.414496 3.891703 3.417196 2.171135 0.000000 3.515689 3.558826 3.836656 4.063241 4.006074 3.746837 4.371700 3.930226 4.720406 4.633865 3.414913 3.417274 2.162827 1.094437 2.167728 3.415282 3.892351 4.315546 0.000000 4.982468 4.436270 3.930675 4.079410 4.672555 5.083037 3.931493 4.811555 4.196426 5.219030 5.568117 3.891176 3.392815 2.163326 1.093651 2.161294 3.410376 4.985352 2.496563 0.000000 6.093528 5.708071 4.757258 4.204009 4.753563 5.670562 4.795292 6.400397 3.748593 4.838136 6.366948 3.411459 3.861704 3.411680 2.160193 1.092555 2.160507 4.320330 4.317183 2.487977 0.000000 6.089496 6.209716 5.398033 4.314328 4.199296 5.173733 5.850627 7.154106 3.895818 3.722674 5.552189 2.162868 3.393306 3.891391 3.410306 2.161520 1.093464 2.502090 4.985767 4.312409 2.488619 0.000000 2.511258 3.799057 4.314701 3.809935 2.519631 1.559805 5.405791 4.648835 4.659486 2.614183 2.511472 3.814754 3.354415 4.240221 5.297487 5.603243 4.969371 3.654115 4.432164 6.134633 6.600575 5.623516 0.000000 3.762911 4.897841 5.076308 4.197831 2.815112 2.522318 6.136708 5.861003 4.778040 2.298665 3.160153 3.613234 3.691057 4.845047 5.725791 5.678943 4.737174 3.073873 5.307047 6.691918 6.619947 5.132338 1.471976 0.000000 2.849534 4.213526 5.062779 4.855645 3.707750 2.506596 6.123761 4.819223 5.802557 3.954189 3.141162 5.227708 4.587646 5.309824 6.463552 6.937758 6.401152 5.070255 5.243470 7.191963 7.939969 7.091278 1.474744 2.586905 0.000000 1.091058 2.186682 3.412544 3.834071 3.288601 2.061148 4.332164 2.526284 4.921514 4.117457 3.613302 5.167686 4.175389 4.241919 5.276243 6.090925 6.048941 5.503453 3.877276 5.707990 7.005786 6.940520 2.599828 4.032753 2.389344 0.000000 5.055721 6.391002 6.949253 6.334819 4.981253 4.223842 8.035377 7.141881 7.046434 4.662589 4.000375 5.805558 5.630566 6.743969 7.843466 7.978984 7.058835 5.184751 6.932652 8.757127 8.972135 7.472637 2.747251 2.443096 2.446391 4.799376 0.000000 6.241485 7.583451 8.156347 7.522714 6.164720 5.436546 9.240563 8.304721 8.199894 5.776222 4.933570 6.816801 6.702929 7.859705 8.973392 9.069610 8.081296 6.099156 8.041529 9.905981 10.060372 8.426417 3.954766 3.532999 3.532523 5.917116 1.213197 0.000000 4.114798 5.470647 6.268956 5.941495 4.702582 3.640185 7.336867 6.068778 6.815791 4.722647 3.725621 5.971896 5.478963 6.360222 7.535301 7.908875 7.215621 5.605684 6.340568 8.326838 8.922442 7.805373 2.332348 2.858711 1.273464 3.626439 1.503217 2.381953 0.000000 4.815013 6.132662 7.056157 6.860247 5.686433 4.558237 8.093149 6.590233 7.772191 5.775677 4.545494 7.034750 6.461642 7.265669 8.479044 8.932467 8.286634 6.686204 7.132726 9.217404 9.950926 8.899554 3.372309 3.952741 2.078273 4.148017 2.207274 2.616386 1.103375 0.000000 4.782805 6.005627 6.282241 5.430988 4.053938 3.654020 7.349910 6.911173 5.988724 3.490474 3.748231 4.662504 4.775953 5.991724 6.931722 6.860420 5.828616 3.942876 6.398053 7.913308 7.801299 6.125951 2.334891 1.277019 2.861505 4.849349 1.497616 2.380850 2.533530 3.505272 0.000000 5.779485 6.939162 7.072344 6.082165 4.743016 4.573845 8.109231 7.889365 6.486568 3.982910 4.573972 5.040483 5.408987 6.698158 7.532798 7.279222 6.114083 4.155273 7.215779 8.560179 8.159361 6.226114 3.372830 2.079986 3.955283 5.921159 2.204353 2.620394 3.507512 4.372581 1.102736 0.000000 C14H12BIN3O(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 0 363.8847699999999 AuxInfo=1/0/N:16,3,15,17,2,4,14,12,1,5,29,31,13,27,23,11,25,24,6,28/E:(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.2,17.2,18.2,20.1/rA:32nC3C3C3C3C3NHHHHI2C3C3C3C3C3C3HHHHHB4N2N2HC3O1C3HC3H/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;;;s11s12;s13;s14;s15;s12s16;s12;s14;s15;s16;s17;s6s11;s23;s23;s1;;s27;s25s27;s29;s24s27;s31;/rC:.5306,2.0254,-1.2875;1.7612,2.6052,-1.5265;2.6815,2.7019,-.4805;2.3307,2.2242,.7767;1.0825,1.6477,.952;.2095,1.5532,-.0666;3.6639,3.1471,-.6489;1.9947,2.9728,-2.5257;3.0181,2.2726,1.6205;.728,1.2437,1.8998;-.7797,-1.4603,-.8694;1.6973,-1.3579,1.4501;1.5251,-1.2113,.0808;2.5921,-.9667,-.771;3.8738,-.8317,-.2269;4.0673,-.9616,1.1498;2.9827,-1.2321,1.9868;.8365,-1.5392,2.1011;2.4382,-.8736,-1.8505;4.7263,-.631,-.8818;5.0706,-.8638,1.5712;3.1378,-1.3442,3.0634;-1.1491,.8131,.1321;-1.411,.4819,1.5422;-2.1877,1.3458,-.7692;-.2484,1.9154,-2.0434;-3.7691,.5195,.9045;-4.9195,.2605,1.19;-3.3929,1.1542,-.4052;-4.2458,1.4761,-1.0268;-2.6359,.3132,1.8616;-2.9336,.0233,2.8831; 0.4145250 0.2161884 0.1861109 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= 910 910 910 910 910 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -1102.39813530872 -1102.59943845455 -0.201303145828 -1102.80758424596 -0.208145791412 -1102.80789060292 -0.000306356962 -1102.80796554524 -0.000074942314 -1102.80799858489 -0.000033039653 -1102.80800069500 -0.000002110107 -1102.80800145629 -0.000000761287 -1102.80800181257 -0.000000356288 -1102.80800211220 -0.000000299625 -1102.80800235409 -0.000000241896 -1102.80800247051 -0.000000116418 -1102.80800259221 -0.000000121695 -1102.80800267019 -0.000000077979 -1102.80800277062 -0.000000100438 -1102.80800280837 -0.000000037746 -1102.80800282730 -0.000000018930 -1102.80800283531 -0.000000008011 -1102.80800283818 -0.000000002868 -1102.80800283847 -0.000000000290 -1102.80800283853 -0.000000000063 -1102.80800283855 -0.000000000021 -1102.80800283855 0.000000000004 -1102.80800284 23 0.7781 9.144155455099e+02 -5.951732335571e+03 2.210896517423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571140530 LenY= 1570287678 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. 0.7781 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 I C C C C C C H H H H H B N N H C O C H C H 13 13 13 13 13 14 1 1 1 1 127 13 13 13 13 13 13 1 1 1 1 1 11 14 14 1 13 17 13 1 13 1 0.00156 -0.00172 0.00166 -0.00164 0.00206 -0.00870 -0.00036 0.00013 0.00016 -0.00035 0.00017 -0.00160 0.35253 -0.00238 0.02326 -0.00194 0.02153 0.00458 0.00465 0.00131 0.00037 0.00146 0.02150 -0.00650 -0.00148 -0.00033 -0.00547 0.00861 0.00003 -0.00023 0.00445 -0.00112 1.75020 -1.93575 1.86845 -1.84385 2.31523 -2.81199 -1.60342 0.59332 0.69995 -1.56057 0.15028 -1.79858 396.31438 -2.67571 26.15387 -2.18132 24.20786 20.48549 20.80189 5.83900 1.67425 6.52670 30.83455 -2.10024 -0.47762 -1.45546 -6.14508 -5.22033 0.03488 -1.04991 5.00336 -5.01422 0.62451 -0.69072 0.66671 -0.65793 0.82613 -1.00339 -0.57214 0.21171 0.24976 -0.55685 0.05362 -0.64178 141.41483 -0.95476 9.33235 -0.77835 8.63797 7.30973 7.42263 2.08350 0.59741 2.32889 11.00254 -0.74942 -0.17043 -0.51934 -2.19272 -1.86274 0.01245 -0.37463 1.78532 -1.78920 0.58380 -0.64570 0.62325 -0.61504 0.77228 -0.93798 -0.53484 0.19791 0.23348 -0.52055 0.05013 -0.59994 132.19625 -0.89252 8.72399 -0.72761 8.07487 6.83322 6.93876 1.94768 0.55847 2.17707 10.28530 -0.70057 -0.15932 -0.48549 -2.04978 -1.74132 0.01164 -0.35021 1.66894 -1.67256 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 -0.008300 0.002885 -0.007966 0.002793 -0.006414 0.005364 0.001276 0.000025 -0.000169 -0.002427 0.074731 -0.003415 0.443702 0.043944 0.012594 0.018458 0.010709 -0.005841 0.001679 0.003930 0.001065 -0.001400 -0.022012 0.021242 -0.023035 -0.000746 0.010912 -0.139452 -0.002137 0.000601 -0.043088 -0.004545 0.020174 -0.006095 0.020790 -0.006247 0.019682 -0.012114 0.001096 0.000563 0.000877 0.001291 -0.026163 -0.053733 -0.240993 -0.061341 0.003490 -0.030810 0.002515 -0.006053 -0.006271 -0.002406 -0.001753 -0.002729 0.038513 -0.039638 0.035030 0.001042 -0.007003 0.240168 0.004244 -0.000240 0.074633 -0.000770 -0.011874 0.003211 -0.012824 0.003453 -0.013268 0.006750 -0.002371 -0.000588 -0.000708 0.001137 -0.048568 0.057149 -0.202709 0.017397 -0.016084 0.012352 -0.013224 0.011894 0.004592 -0.001524 0.000689 0.004128 -0.016501 0.018396 -0.011994 -0.000296 -0.003909 -0.100715 -0.002107 -0.000360 -0.031545 0.005315 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 -0.011354 0.006157 -0.011538 0.008220 -0.014972 0.003514 0.001525 0.000810 0.001546 -0.000395 -0.075110 -0.000179 0.063802 0.009788 0.003164 0.007131 -0.000512 0.000709 0.002367 0.001221 0.000036 -0.000333 -0.019107 0.034553 0.001813 -0.000163 0.001811 -0.065211 -0.001646 -0.001543 -0.000869 -0.000055 -0.002923 0.001289 -0.003595 0.001749 -0.003650 0.004166 -0.000793 -0.000092 0.000106 -0.000425 0.008664 0.015755 0.327225 -0.033594 0.012359 0.004004 0.015057 -0.001228 -0.009013 -0.002834 0.000099 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0.196 0.343 4 C 13 -0.1126 -0.302 0.9466 0.9099 0.3515 0.2204 -0.3993 0.8862 0.2352 -0.0159 -0.0131 0.029 -2.132 -1.755 3.887 -0.761 -0.626 1.387 -0.711 -0.586 1.297 5 C 13 -0.2168 0.9047 0.3667 0.8609 0.3543 -0.3652 0.4603 -0.2365 0.8557 -0.0163 0.005 0.0113 -0.63 0.194 0.436 -0.225 0.069 0.156 -0.21 0.065 0.145 6 N 14 0.2367 -0.0927 0.9672 -0.6343 0.7393 0.2261 0.736 0.6669 -0.1161 -0.0026 -2.0E-4 0.0028 -1.368 -0.117 1.485 -0.488 -0.042 0.53 -0.456 -0.039 0.495 7 H 1 -0.3107 0.5422 0.7807 0.8211 -0.2607 0.5078 0.4789 0.7988 -0.3642 -0.0012 -3.0E-4 0.0014 -0.617 -0.154 0.772 -0.22 -0.055 0.275 -0.206 -0.051 0.257 8 H 1 0.6511 -0.5837 0.4851 -0.526 0.1137 0.8428 0.5471 0.804 0.233 -0.0015 -7.0E-4 0.0021 -0.787 -0.359 1.146 -0.281 -0.128 0.409 -0.263 -0.12 0.382 9 H 1 0.9955 0.0439 0.0842 -0.0296 -0.6989 0.7146 -0.0902 0.7138 0.6945 -0.0025 -0.0015 0.004 -1.324 -0.795 2.118 -0.472 -0.284 0.756 -0.441 -0.265 0.707 10 H 1 0.3587 0.7769 0.5175 -0.3306 -0.4127 0.8488 0.873 -0.4755 0.1087 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2.09186 2.09495 2.10352 2.11467 2.12288 2.13674 2.14313 2.15294 2.16243 2.18425 2.19110 2.20267 2.21275 2.24417 2.27870 2.28926 2.29171 2.31891 2.32881 2.34917 2.36353 2.37501 2.38047 2.38165 2.39850 2.40792 2.41481 2.42570 2.42822 2.43653 2.43850 2.45333 2.46314 2.47631 2.48183 2.49240 2.49818 2.50667 2.51065 2.52512 2.54591 2.54950 2.58241 2.59781 2.60183 2.62690 2.63406 2.64875 2.67898 2.68314 2.69290 2.69817 2.71193 2.71907 2.71956 2.73269 2.73873 2.75008 2.75787 2.76265 2.78475 2.79118 2.79382 2.80933 2.81525 2.82134 2.82636 2.83036 2.84227 2.85261 2.85996 2.86509 2.87536 2.88434 2.89440 2.90593 2.90849 2.91805 2.92222 2.93307 2.95446 2.97047 2.97687 2.98279 2.99867 3.00460 3.01882 3.01954 3.02781 3.03345 3.03961 3.05221 3.06082 3.06344 3.07538 3.07786 3.08311 3.09299 3.09452 3.10814 3.11680 3.12213 3.12728 3.13249 3.13647 3.14308 3.14398 3.15111 3.15867 3.16785 3.17173 3.17653 3.17947 3.18092 3.19264 3.19894 3.20207 3.20642 3.21323 3.21565 3.21792 3.23726 3.24186 3.24780 3.25373 3.26235 3.26683 3.26890 3.27674 3.27867 3.28509 3.29018 3.29599 3.30326 3.30668 3.31567 3.32469 3.32902 3.33311 3.33839 3.34076 3.35060 3.36247 3.36635 3.37056 3.37884 3.38769 3.39245 3.39671 3.40616 3.41263 3.41320 3.41755 3.43149 3.44103 3.44712 3.45242 3.46121 3.46320 3.47517 3.48744 3.48923 3.49912 3.50654 3.51254 3.51591 3.53009 3.53867 3.54797 3.54833 3.55361 3.56252 3.57192 3.58361 3.58630 3.59875 3.60474 3.60931 3.62097 3.62365 3.63337 3.63812 3.64306 3.66472 3.67031 3.67850 3.68654 3.70135 3.70628 3.71116 3.72714 3.73084 3.73471 3.74830 3.75438 3.77072 3.77816 3.79157 3.81207 3.81900 3.84354 3.84596 3.85477 3.85787 3.86926 3.87466 3.87805 3.88304 3.89030 3.89113 3.90392 3.90468 3.90989 3.92468 3.92540 3.93394 3.94512 3.96467 3.97733 3.97815 3.98535 3.99168 3.99532 4.00258 4.00820 4.01139 4.02639 4.03509 4.05701 4.06593 4.06929 4.07256 4.09144 4.09879 4.10451 4.10809 4.12156 4.15317 4.17123 4.18344 4.18606 4.19560 4.19875 4.20949 4.21611 4.22867 4.24351 4.24892 4.27005 4.27867 4.28166 4.28740 4.29212 4.30143 4.31487 4.32061 4.33347 4.34239 4.34945 4.36037 4.36427 4.37597 4.38110 4.38440 4.39621 4.40069 4.40682 4.41318 4.41854 4.42959 4.43829 4.45349 4.47073 4.47929 4.48825 4.50426 4.51688 4.52016 4.56433 4.58804 4.61714 4.62399 4.64812 4.65428 4.67438 4.67645 4.68455 4.69115 4.70122 4.70483 4.71953 4.74575 4.75165 4.76375 4.76612 4.77415 4.78699 4.79357 4.80171 4.80584 4.81367 4.82304 4.83159 4.83993 4.84555 4.86037 4.87528 4.89013 4.91893 4.93345 4.94450 4.95240 4.96436 4.98522 4.99561 5.00242 5.01867 5.03645 5.04610 5.05517 5.07411 5.08772 5.10420 5.12010 5.12960 5.13459 5.14305 5.17278 5.19139 5.20807 5.23298 5.23918 5.24423 5.25299 5.25799 5.26354 5.26739 5.27937 5.28503 5.29612 5.33040 5.34451 5.36300 5.38054 5.38821 5.39162 5.40040 5.40759 5.41553 5.43006 5.43896 5.44681 5.46180 5.48318 5.48917 5.49933 5.51229 5.52702 5.57845 5.59783 5.62453 5.67048 5.68675 5.71192 5.71823 5.72400 5.73448 5.73734 5.74420 5.78089 5.80097 5.80564 5.81684 5.82703 5.95399 6.00083 6.04604 6.07822 6.09249 6.15478 6.18438 6.21099 6.22183 6.24335 6.25111 6.27894 6.47256 6.57689 6.64215 6.70477 6.80764 6.90369 6.94614 7.18940 7.21326 15.85633 22.81938 22.98325 23.11029 23.18578 23.20188 23.21562 23.24888 23.26645 23.27739 23.31209 23.51438 23.51629 23.87246 23.99854 32.55908 32.63290 33.04986 34.88438 35.08171 35.14471 43.12735 44.06271 119.79490 2-A. 7.2110 5.1011 -0.4245 8.8430 -142.4290 -132.2239 -128.5216 9.9779 3.1857 -4.3371 -8.0375 2.1676 5.8699 9.9779 3.1857 -4.3371 113.3969 -43.1337 -36.1347 -4.1390 15.0833 -42.5141 5.2201 -13.5377 -22.5557 -6.8653 -5425.1592 -1924.2206 -1110.9161 148.0667 227.3806 166.4430 43.0023 11.8407 20.0872 -1089.8923 -993.8180 -477.3642 -0.4364 -22.4393 42.1307 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 BPR 2024-07-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1102.8080028 S2=0.778093 S2-1=0. S2A=0.750413 RMSD=3.913e-09 Dipole=2.7737911,2.0874702,-0.2298041 Quadrupole=-5.9297956,2.3824494,3.5473462,6.8122784,3.5453303,-3.7453294 PG=C01 [X(C14H12B1I1N3O1)] 0 0.215364068 2.067820941 -1.1087968277 0 1.4138634483 2.6930966871 -1.3922122152 0 2.3998835516 2.7515784277 -0.4049378001 0 2.1449854475 2.1907390394 0.8410948973 0 0.924535155 1.5721130642 1.0622703701 0 -0.0125047121 1.5154504318 0.0992974898 0 3.3585407024 3.2317724691 -0.6098831908 0 1.5714778544 3.1254833614 -2.3802256822 0 2.8861978531 2.2069684866 1.6392684917 0 0.6436557492 1.1032355596 2.0048714471 0 -0.9855738211 -1.4699899186 -0.81954899 0 1.6385530001 -1.4405430978 1.3342587231 0 1.3716175468 -1.2172758605 -0.0092719733 0 2.3732895537 -0.8943009253 -0.9126731374 0 3.6852754717 -0.7581366606 -0.4465957594 0 3.9736274505 -0.9646057332 0.9039046749 0 2.9539323788 -1.3130468494 1.7921447326 0 0.827581746 -1.6829483058 2.0280074777 0 2.145256592 -0.7411521515 -1.9720783384 0 4.4872321336 -0.4963522446 -1.1425899083 0 5.0004761688 -0.8656089773 1.2637060859 0 3.1833969091 -1.4848567647 2.8473659749 0 -1.3377498636 0.7291698145 0.3411228485 0 -1.4970113426 0.3078940468 1.7425061995 0 -2.4461742793 1.2870398426 -0.4557748395 0 -0.6099666781 1.9824584326 -1.8172807917 0 -3.8928310539 0.3211081941 1.2643958849 0 -5.0153217928 0.0153264722 1.6084304787 0 -3.6196475969 1.0423780636 -0.0258766619 0 -4.5193478807 1.3780500524 -0.5692911356 0 -2.6936024061 0.0882058927 2.1306880319 0 -2.9154963635 -0.2697405102 3.1498368631