Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 65 66 342 (5D, 7F) def2SVP 102 102 C1[X(C13H18BN2O2)] C1[X(C13H18BN2O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 226.9622999999999 0 2 AuxInfo=1/0/N:20,22,31,33,23,27,19,21,16,1,17,18;4,12,7,9,11,10/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nBHHC3HHC3HC3OO1CHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-.7209,-.7987,-1.8025;.3567,-1.226,-1.4524;-1.0219,-.6727,-2.9703;3.158,1.5272,-2.4347;4.1241,1.1811,-2.8082;2.5177,2.0929,-3.1151;2.7661,1.2575,-1.1895;1.7976,1.5856,-.8054;3.5773,.4891,-.2142;4.7491,.0925,-.6921;3.2096,.2502,.9179;5.5269,-.7619,.1326;5.0389,-1.7437,.2206;6.4957,-.8684,-.3672;5.6559,-.3307,1.1347;-1.8201,-.4059,-.6363;-2.0193,.9237,.0432;-2.8594,-1.2929,-.0019;-3.0366,.8171,.9476;-1.2017,2.1027,-.2768;-3.5629,-.5713,.9193;-3.0239,-2.7052,-.3748;-3.6307,1.7611,1.85;-1.8358,2.9578,-.3849;-.5009,2.2758,.513;-.6734,1.9326,-1.1916;-4.6453,-.9162,1.7955;-2.6228,-3.3272,.398;-4.0639,-2.9215,-.5029;-2.5046,-2.8951,-1.2909;-4.6518,1.3722,2.6529;-3.236,2.7873,1.8656;-5.1632,.0228,2.6255;-5.0299,-1.946,1.7692;-5.1233,2.078,3.3531;-5.9934,-.2178,3.3063; /usr/local/CompChem/Gaussian/g16/g16 Output=e2_COOMe_a.log chk=e2_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 11 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R37 1 1 1 4 4 4 7 7 8 9 9 10 12 12 12 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 27 27 31 31 33 2 3 16 5 6 7 8 9 26 10 11 12 13 14 15 17 18 19 20 21 22 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.211 1.2126 1.65 1.0921 1.0922 1.333 1.0923 1.4831 2.525 1.3261 1.2141 1.4196 1.0999 1.0954 1.0985 1.5064 1.5064 1.3654 1.47 1.3654 1.47 1.4851 1.4347 1.07 1.07 1.07 1.4347 1.07 1.07 1.07 1.3559 1.0996 1.3559 1.0996 1.4433 1.1003 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 3 5 5 6 4 4 8 7 7 7 10 9 10 10 10 13 13 14 1 1 17 16 16 19 16 16 21 17 17 21 17 17 17 24 24 25 18 18 19 18 18 18 28 28 29 19 19 31 8 21 21 33 23 23 33 27 27 31 1 1 1 4 4 4 7 7 7 8 9 9 9 10 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 26 27 27 27 31 31 31 33 33 33 3 16 16 6 7 7 8 9 9 26 10 11 11 12 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 21 23 23 24 25 26 25 26 26 19 27 27 28 29 30 29 30 30 31 32 32 20 33 34 34 33 35 35 31 36 36 122.4118 118.1978 119.3791 118.0085 121.0267 120.9622 121.8901 123.9415 114.1661 148.7816 113.6574 123.3331 123.0084 117.0493 109.9181 106.1432 110.9847 110.0024 109.2412 110.5165 128.1009 128.1009 103.7983 109.1737 122.4196 128.4068 109.1737 122.4196 128.4068 108.9272 132.3598 118.713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 108.9272 132.3598 118.713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 119.7045 118.3181 121.9773 111.9832 119.7045 118.3181 121.9773 121.5825 121.0302 117.3873 121.5825 121.0302 117.3873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2 2 3 3 5 5 6 6 4 9 4 4 8 8 7 7 11 9 9 9 1 1 18 18 1 1 17 17 16 16 20 20 16 16 16 19 19 19 16 16 22 22 16 16 16 21 21 21 17 17 23 23 17 17 21 21 17 24 25 18 18 19 19 19 19 32 32 21 21 34 34 23 23 35 35 1 1 1 1 4 4 4 4 7 7 7 7 7 7 8 9 9 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 31 16 16 16 16 7 7 7 7 8 8 9 9 9 9 26 10 10 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 27 27 27 27 31 31 31 31 33 33 33 33 33 33 33 33 17 18 17 18 8 9 8 9 26 26 10 11 10 11 20 12 12 13 14 15 19 20 19 20 21 22 21 22 21 23 21 23 24 25 26 24 25 26 19 27 19 27 28 29 30 28 29 30 18 27 18 27 31 32 31 32 8 8 8 33 34 33 34 33 35 33 35 31 36 31 36 27 36 27 36 90.5875 -89.4125 -90.5997 89.4003 -179.2041 0.2193 0.1901 179.6134 40.4615 -139.0142 0.3525 179.9665 179.8158 -0.5701 165.8552 -173.8502 6.5344 68.3613 -172.7152 -52.5957 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 -180.0 0.0 134.6659 -105.3341 14.6659 -45.3341 74.6659 -165.3341 0.0 180.0 180.0 0.0 105.233 -134.767 -14.767 -74.767 45.233 165.233 0.0 -180.0 180.0 0.0 180.0 0.0 0.0 180.0 -108.4026 131.5974 11.5974 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 360 A 342 A 576 360 1178.9301862085 36 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 61 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00042 0.00148 0.00284 0.00293 0.00808 0.00925 0.01009 0.01084 0.01205 0.01569 0.01697 0.01749 0.01851 0.01948 0.02041 0.02144 0.02169 0.02257 0.02390 0.02455 0.02799 0.02972 0.03150 0.03666 0.03936 0.04842 0.05970 0.06107 0.07355 0.07492 0.07595 0.09199 0.10296 0.10617 0.11165 0.14185 0.14464 0.15020 0.15779 0.15972 0.15984 0.15991 0.16002 0.16007 0.16077 0.16099 0.16112 0.16239 0.16326 0.16585 0.19368 0.21365 0.22020 0.22285 0.23207 0.23742 0.23803 0.24171 0.24534 0.24733 0.24837 0.25110 0.26064 0.26478 0.26732 0.28262 0.29861 0.32352 0.33025 0.33643 0.33660 0.33698 0.33730 0.33799 0.34210 0.34333 0.34594 0.34893 0.35114 0.36067 0.36480 0.36676 0.37201 0.37229 0.37281 0.37315 0.37645 0.38152 0.38573 0.39180 0.40943 0.42718 0.43622 0.47436 0.48630 0.51489 0.56098 0.59068 0.61467 0.93114 1.60789 -2.93130796e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.28570 2.28398 2.84788 2.06446 2.06490 2.51888 2.06442 2.80444 6.16411 2.52075 2.28404 2.67741 2.07589 2.07028 2.07845 2.62123 2.62535 2.60085 2.72873 2.60031 2.72033 2.65566 2.63001 2.08075 2.08045 2.06754 2.63032 2.08308 2.07991 2.06796 2.64182 2.06037 2.64177 2.06154 2.64403 2.06360 2.06306 2.08721 2.09612 2.09985 2.06584 2.11276 2.10452 2.12071 2.16769 1.99425 2.16720 1.97650 2.15596 2.15071 2.03368 1.93076 1.85354 1.93318 1.92085 1.90100 1.92440 2.22721 2.22084 1.83481 1.92936 2.20607 2.14701 1.92966 2.20099 2.15185 1.86642 2.29831 2.11844 1.92462 1.91417 1.90336 1.91044 1.89989 1.91123 1.86434 2.30070 2.11812 1.93470 1.92237 1.90654 1.89753 1.90153 1.90073 2.04615 2.11631 2.12054 1.37817 2.04718 2.11994 2.11606 2.11918 2.08061 2.08340 2.11720 2.08122 2.08476 3.11513 0.00479 -0.02165 -3.13199 -3.12157 -0.01709 0.00687 3.11135 1.91501 -1.19292 0.09134 -3.04515 -3.08496 0.06175 0.43105 -3.13358 0.00292 1.02949 3.11344 -1.08020 -3.10888 -0.00802 0.00694 3.10780 3.09985 -0.00268 -0.01609 -3.11862 0.00436 3.13947 -3.09813 0.03697 2.09989 -2.07821 0.01462 -1.08720 1.01790 3.11072 0.01897 -3.11610 3.12281 -0.01226 1.92705 -2.25534 -0.16844 -1.17078 0.93001 3.01691 -0.01404 3.12186 3.13322 -0.01406 -3.12862 -0.00750 0.00570 3.12683 -1.14107 3.04157 0.95357 -3.13772 0.00426 0.01117 -3.13003 0.00478 -3.13927 -3.11629 0.02284 -0.00070 3.13864 3.14051 -0.00334 -0.00740 3.13645 3.13666 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 -0.00005 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00003 -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 -0.00008 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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2.51888 2.06442 2.80442 6.16278 2.52079 2.28403 2.67740 2.07588 2.07028 2.07845 2.62120 2.62535 2.60086 2.72874 2.60030 2.72035 2.65566 2.63000 2.08075 2.08043 2.06754 2.63033 2.08307 2.07992 2.06796 2.64183 2.06037 2.64177 2.06154 2.64402 2.06360 2.06306 2.08723 2.09612 2.09982 2.06584 2.11279 2.10448 2.12069 2.16771 1.99426 2.16730 1.97648 2.15600 2.15069 2.03368 1.93078 1.85355 1.93318 1.92084 1.90100 1.92437 2.22718 2.22087 1.83481 1.92936 2.20606 2.14702 1.92966 2.20100 2.15184 1.86641 2.29832 2.11844 1.92462 1.91419 1.90335 1.91041 1.89987 1.91126 1.86434 2.30069 2.11813 1.93466 1.92242 1.90652 1.89753 1.90154 1.90074 2.04615 2.11633 2.12052 1.37808 2.04718 2.11994 2.11606 2.11918 2.08059 2.08341 2.11720 2.08122 2.08477 3.11525 0.00486 -0.02169 -3.13208 -3.12160 -0.01709 0.00686 3.11137 1.91456 -1.19340 0.09145 -3.04506 -3.08482 0.06185 0.43126 -3.13348 0.00306 1.02894 3.11290 -1.08076 -3.10898 -0.00816 0.00688 3.10771 3.09995 -0.00282 -0.01604 -3.11881 0.00440 3.13951 -3.09806 0.03705 2.09978 -2.07834 0.01453 -1.08735 1.01772 3.11059 0.01895 -3.11620 3.12301 -0.01213 1.92815 -2.25424 -0.16731 -1.16994 0.93084 3.01778 -0.01405 3.12192 3.13321 -0.01401 -3.12863 -0.00753 0.00570 3.12680 -1.14127 3.04139 0.95342 -3.13770 0.00425 0.01112 -3.13011 0.00474 -3.13928 -3.11631 0.02286 -0.00068 3.13865 3.14055 -0.00330 -0.00737 3.13649 3.13665 -0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000009 0.001669 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.465143e-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 R37 1 1 1 4 4 4 7 7 8 9 9 10 12 12 12 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 27 27 31 31 33 2 3 16 5 6 7 8 9 26 10 11 12 13 14 15 17 18 19 20 21 22 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.2095 1.2086 1.507 1.0925 1.0927 1.3329 1.0924 1.484 3.2619 1.3339 1.2087 1.4168 1.0985 1.0955 1.0999 1.3871 1.3893 1.3763 1.444 1.376 1.4395 1.4053 1.3917 1.1011 1.1009 1.0941 1.3919 1.1023 1.1006 1.0943 1.398 1.0903 1.398 1.0909 1.3992 1.092 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 3 5 5 6 4 4 8 7 7 7 10 9 10 10 10 13 13 14 1 1 17 16 16 19 16 16 21 17 17 21 17 17 17 24 24 25 18 18 19 18 18 18 28 28 29 19 19 31 8 21 21 33 23 23 33 27 27 31 1 1 1 4 4 4 7 7 7 8 9 9 9 10 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 26 27 27 27 31 31 31 33 33 33 3 16 16 6 7 7 8 9 9 26 10 11 11 12 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 21 23 23 24 25 26 25 26 26 19 27 27 28 29 30 29 30 30 31 32 32 20 33 34 34 33 35 35 31 36 36 119.5883 120.0988 120.3124 118.3638 121.0522 120.5798 121.5079 124.1997 114.2619 124.1713 113.2451 123.5276 123.2266 116.5213 110.6245 106.2003 110.763 110.0565 108.9191 110.2599 127.61 127.2447 105.127 110.5439 126.3987 123.0147 110.5614 126.1073 123.2918 106.9378 131.6836 121.3776 110.2729 109.6738 109.0545 109.4603 108.8557 109.5051 106.8191 131.8203 121.3596 110.8502 110.144 109.2368 108.7206 108.9495 108.9036 117.2359 121.2557 121.4978 78.9636 117.2951 121.4635 121.2414 121.4201 119.21 119.3698 121.3068 119.2451 119.4479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 3 3 5 5 6 6 4 9 4 4 8 8 7 7 11 9 9 9 1 1 18 18 1 1 17 17 16 16 20 20 16 16 16 19 19 19 16 16 22 22 16 16 16 21 21 21 17 17 23 23 17 17 21 21 17 24 25 18 18 19 19 19 19 32 32 21 21 34 34 23 23 35 1 1 1 1 4 4 4 4 7 7 7 7 7 7 8 9 9 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 16 16 16 16 7 7 7 7 8 8 9 9 9 9 26 10 10 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 27 27 27 27 31 31 31 31 33 33 33 33 33 33 33 17 18 17 18 8 9 8 9 26 26 10 11 10 11 20 12 12 13 14 15 19 20 19 20 21 22 21 22 21 23 21 23 24 25 26 24 25 26 19 27 19 27 28 29 30 28 29 30 18 27 18 27 31 32 31 32 8 8 8 33 34 33 34 33 35 33 35 31 36 31 36 27 36 27 178.4837 0.2746 -1.2406 -179.4497 -178.853 -0.9791 0.3934 178.2673 109.7219 -68.3495 5.2332 -174.4741 -176.755 3.5378 24.6972 -179.5408 0.1675 58.9854 178.3871 -61.891 -178.1259 -0.4597 0.3973 178.0636 177.6085 -0.1534 -0.9219 -178.6838 0.2498 179.8783 -177.51 2.1185 120.3146 -119.0724 0.8374 -62.2917 58.3212 178.231 1.0871 -178.5396 178.9239 -0.7027 110.4119 -129.2215 -9.6508 -67.081 53.2856 172.8563 -0.8046 178.8696 179.5204 -0.8055 -179.257 -0.4298 0.3268 179.154 -65.3785 174.2689 54.6354 -179.7782 0.244 0.6403 -179.3375 0.2738 -179.8671 -178.5503 1.3087 -0.0401 179.8308 179.9377 -0.1914 -0.4239 179.7055 179.7173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0209868490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.9622999999999 AuxInfo=1/0/N:20,22,31,33,23,27,19,21,16,1,17,18;4,12,7,9,11,10/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nBHHC3HHC3HC3OO1CHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-.721,-.7987,-1.8025;.3567,-1.226,-1.4524;-1.022,-.6727,-2.9703;3.158,1.5272,-2.4347;4.1241,1.1812,-2.8082;2.5177,2.0929,-3.1151;2.7661,1.2575,-1.1895;1.7976,1.5856,-.8054;3.5773,.4891,-.2142;4.7491,.0925,-.6921;3.2096,.2502,.9179;5.5269,-.7619,.1326;5.0389,-1.7437,.2206;6.4957,-.8684,-.3672;5.6559,-.3307,1.1347;-1.8201,-.4059,-.6363;-2.0193,.9237,.0432;-2.8594,-1.2929,-.0019;-3.0367,.8171,.9476;-1.2017,2.1027,-.2769;-3.5629,-.5713,.9193;-3.0239,-2.7052,-.3748;-3.6307,1.7611,1.8501;-1.8358,2.9578,-.3849;-.5009,2.2758,.513;-.6733,1.9326,-1.1916;-4.6453,-.9161,1.7955;-2.6228,-3.3272,.398;-4.0639,-2.9215,-.5029;-2.5046,-2.8951,-1.2909;-4.6518,1.3722,2.6529;-3.236,2.7873,1.8656;-5.1632,.0228,2.6255;-5.0299,-1.946,1.7692;-5.1233,2.078,3.3531;-5.9934,-.2178,3.3063; 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0.000000 1.209543 0.000000 1.208632 2.089843 0.000000 4.074104 4.361657 4.742218 0.000000 4.919362 5.148032 5.691928 1.092464 0.000000 3.702771 3.724451 4.422508 1.092697 1.876612 0.000000 3.935924 4.555681 4.322467 1.332935 2.114816 2.110131 0.000000 3.421255 4.136667 3.548044 2.119472 3.094248 2.459786 1.092441 0.000000 4.980063 5.766210 5.276760 2.490551 2.746178 3.480586 1.484046 2.174436 0.000000 5.876007 6.538386 6.354135 2.764501 2.464641 3.856957 2.354635 3.313636 1.333924 0.000000 5.313835 6.263479 5.372835 3.585635 3.946881 4.481135 2.375864 2.601291 1.208663 2.237656 0.000000 7.028186 7.782253 7.436137 4.180383 3.801626 5.272980 3.665764 4.506196 2.339783 1.416826 2.641372 0.000000 6.907215 7.757763 7.276905 4.662108 4.382026 5.731263 4.019275 4.742187 2.640868 2.076195 2.627595 1.098513 0.000000 7.710313 8.364097 8.235977 4.600054 3.974535 5.672170 4.370964 5.321576 3.227287 2.018348 3.706954 1.095546 1.797889 0.000000 7.596631 8.392513 7.868599 4.710751 4.453532 5.780775 4.039501 4.747701 2.664014 2.078934 2.665938 1.099868 1.788834 1.801231 0.000000 1.507033 2.358474 2.360203 3.484604 4.126956 3.479898 3.297778 3.126848 4.053201 4.790608 4.439666 5.840193 5.624466 6.472594 6.525914 0.000000 2.597431 3.655654 2.964176 3.805088 4.371226 4.150561 3.196766 3.059008 3.449636 4.265099 3.535676 5.072968 4.673085 5.820840 5.705949 1.387095 0.000000 2.595285 2.955029 3.656296 3.312786 3.614379 3.370002 3.542530 3.774890 4.215963 4.571951 4.857853 5.614617 5.446642 6.031774 6.465664 1.389273 2.204513 0.000000 3.734267 4.616373 4.293330 3.863149 4.086857 4.442952 3.406601 3.684822 3.263133 3.678913 3.476949 4.288959 3.775295 4.892847 5.093334 2.271157 1.376311 2.233254 0.000000 3.163843 4.364411 2.944275 4.639656 5.335051 5.001061 3.694102 3.235843 3.753774 4.817052 3.385136 5.458273 4.988110 6.371573 5.860599 2.527095 1.443982 3.613737 2.478904 0.000000 3.733887 4.285143 4.621468 3.551958 3.573616 3.990803 3.608338 4.078222 3.784224 3.896433 4.369973 4.690660 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4.348713 5.517007 4.030973 6.295671 5.935254 7.223200 6.632305 2.625608 2.076937 3.941304 3.360817 1.094095 4.295432 5.143010 4.151572 1.785529 1.792605 0.000000 5.060652 5.472315 5.999198 4.176461 3.820521 4.715368 4.434199 5.124956 4.377305 4.051179 5.056301 4.616523 4.319465 4.674533 5.676820 3.641620 3.560825 2.526873 2.438898 4.876899 1.391908 3.098788 2.854369 5.197927 5.133372 5.636294 0.000000 3.795779 3.507253 4.967816 3.154623 3.130038 2.868556 4.090054 4.553055 5.018275 5.032765 5.988379 6.226412 6.373028 6.371739 7.099202 3.186385 4.172620 2.101654 4.056740 5.524687 2.855662 1.102319 5.213031 6.246217 5.915886 5.729578 3.206454 0.000000 3.984537 3.736183 5.165216 4.654776 4.654248 4.473635 5.303792 5.649258 6.027923 6.082819 6.810569 7.085696 6.971240 7.240625 8.045713 3.278643 4.217745 2.091640 4.015385 5.613156 2.755811 1.100644 5.137890 6.062932 6.250894 5.867910 3.017062 1.790342 0.000000 2.685059 2.096963 3.875051 4.104984 4.475863 3.583507 4.725952 4.793146 5.796784 6.160233 6.550250 7.366516 7.362849 7.701057 8.177651 2.626555 3.938561 2.075534 4.291101 5.149574 3.358403 1.094320 5.632337 5.794227 5.806478 5.089279 4.151873 1.787762 1.785885 0.000000 6.089185 6.878333 6.670068 5.185785 4.933667 6.018723 4.834049 5.443863 4.059315 3.772557 4.211290 3.637314 2.829282 3.890684 4.575112 4.595346 3.720253 4.113534 2.381634 4.472648 2.763598 5.194523 1.397991 4.480352 4.427569 5.509792 2.438170 5.391680 5.257092 6.119277 0.000000 5.467671 6.518929 5.661607 5.312984 5.472276 6.102538 4.471844 4.689858 3.628666 4.013520 3.195323 3.938985 3.023926 4.686401 4.505295 4.186050 2.874327 4.399792 2.168026 2.902967 3.431638 5.784675 1.090299 2.724173 2.701213 3.995582 3.944532 6.154559 6.109533 6.445508 2.176199 0.000000 6.089740 6.662288 6.885651 4.951749 4.510584 5.688314 4.970435 5.710607 4.478717 3.973374 4.964057 4.090550 3.584407 4.066821 5.156676 4.597137 4.115264 3.721327 2.764669 5.194077 2.382503 4.477516 2.439549 5.345274 5.279033 6.122834 1.397963 4.559351 4.378701 5.509565 1.399159 3.432659 0.000000 5.470718 5.655093 6.525617 4.460254 3.972308 4.849967 5.000578 5.734872 5.123536 4.681817 5.937140 5.323019 5.169785 5.218529 6.397570 4.193314 4.404573 2.880416 3.433580 5.790511 2.170862 2.916159 3.945279 6.160675 6.091063 6.452835 1.090918 2.851232 2.610057 4.002676 3.430662 5.035413 2.174014 0.000000 7.108470 7.939504 7.615126 6.066083 5.756695 6.964868 5.636118 6.254610 4.652217 4.257302 4.642057 3.745903 2.803359 3.910604 4.578923 5.630177 4.651423 5.203962 3.375273 5.203324 3.855462 6.276963 2.153343 5.086747 5.038363 6.280636 3.418665 6.442291 6.300816 7.210082 1.092011 2.500751 2.156115 4.321828 0.000000 7.108522 7.606307 7.946046 5.708200 5.104847 6.453866 5.839999 6.659794 5.286610 4.566475 5.807757 4.494569 4.049880 4.213243 5.562568 5.632050 5.205434 4.652649 3.856254 6.275796 3.375916 5.209941 3.419912 6.394075 6.322396 7.213406 2.153461 5.182818 4.974706 6.281140 2.156720 4.324412 1.091725 2.497202 2.471458 0.000000 C13H18BN2O2(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 0 0 0 0 226.9622999999999 AuxInfo=1/0/N:20,22,31,33,23,27,19,21,16,1,17,18;4,12,7,9,11,10/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nBHHC3HHC3HC3OO1CHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-3.2961,1.4982,.3148;-4.1312,1.4355,-.5578;-3.3446,2.3946,1.1241;-.0904,1.4706,-2.1994;.4695,.7123,-2.7516;-1.0447,1.8115,-2.6081;.3676,1.9604,-1.0474;-.195,2.7052,-.4798;1.6321,1.5289,-.4015;2.336,.6718,-1.1426;1.9886,1.9096,.6888;3.5533,.2062,-.5868;3.3724,-.3013,.3705;3.9708,-.4996,-1.3132;4.2509,1.0404,-.4219;-2.1993,.4671,.3867;-1.1533,.4058,1.2956;-2.0004,-.6099,-.468;-.3303,-.6607,1.0137;-.8944,1.3374,2.3681;-.8636,-1.3015,-.1176;-2.8175,-.9553,-1.6018;.8285,-1.1238,1.6299;-.9111,.8166,3.3382;.0902,1.8075,2.2211;-1.671,2.1081,2.3671;-.2454,-2.4157,-.6777;-2.2745,-.7793,-2.5448;-3.1051,-2.0165,-1.5525;-3.7235,-.3416,-1.5935;1.4437,-2.2486,1.0726;1.2481,-.617,2.4993;.9202,-2.8798,-.0611;-.652,-2.908,-1.5622;2.3537,-2.6407,1.5317;1.4297,-3.7534,-.4723; 0.5450068 0.4125144 0.3524159 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 356 356 356 356 356 MxSgAt= 36 MxSgA2= 36. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 359 359 359 359 359 MxSgAt= 36 MxSgA2= 36. 1 0.7533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B H H C H H C H C O O C H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.08667 -0.01032 -0.01043 0.00101 -0.00004 -0.00001 0.00309 0.00020 0.00014 0.00028 -0.00008 0.00002 -0.00000 -0.00000 -0.00000 -0.05468 0.08857 0.08959 -0.00107 0.01835 -0.00099 0.01782 0.00259 -0.00002 -0.00011 -0.00052 0.00265 -0.00009 -0.00000 -0.00050 0.00068 0.00006 0.00070 0.00006 0.00005 0.00005 124.31820 -46.13804 -46.62973 1.13763 -0.18364 -0.03795 3.46863 0.89033 0.15361 -0.17148 0.04661 0.02455 -0.00778 -0.00060 -0.00493 -61.46561 28.61882 28.94810 -1.20272 20.62579 -1.11353 20.03439 2.91547 -0.08840 -0.51167 -2.31310 2.98218 -0.38436 -0.01861 -2.23081 0.76839 0.27516 0.78998 0.27091 0.23645 0.24552 44.35983 -16.46320 -16.63865 0.40594 -0.06553 -0.01354 1.23769 0.31769 0.05481 -0.06119 0.01663 0.00876 -0.00278 -0.00022 -0.00176 -21.93246 10.21191 10.32940 -0.42916 7.35979 -0.39734 7.14877 1.04031 -0.03154 -0.18258 -0.82537 1.06412 -0.13715 -0.00664 -0.79601 0.27418 0.09818 0.28189 0.09667 0.08437 0.08761 41.46809 -15.38999 -15.55400 0.37947 -0.06126 -0.01266 1.15701 0.29698 0.05124 -0.05720 0.01555 0.00819 -0.00260 -0.00020 -0.00164 -20.50272 9.54621 9.65605 -0.40119 6.88002 -0.37143 6.68275 0.97250 -0.02949 -0.17068 -0.77157 0.99475 -0.12821 -0.00621 -0.74412 0.25631 0.09178 0.26351 0.09036 0.07887 0.08190 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.115805 0.014268 -0.033287 0.001376 0.001968 0.001578 0.005803 0.002394 0.001232 0.001083 0.000792 0.000564 0.000559 0.000495 0.000332 -0.010086 -0.010788 0.039005 0.004328 0.001307 0.000276 0.007506 0.000956 -0.001399 -0.002737 -0.007522 0.002283 -0.000472 0.004101 0.007529 0.001151 -0.000112 0.000664 0.001366 0.000262 0.000555 0.283910 -0.000910 0.001972 0.002108 -0.000762 -0.000652 -0.003514 0.000972 -0.000738 -0.000622 -0.001546 -0.000466 -0.000539 -0.000331 -0.000334 0.039226 0.032484 -0.029501 -0.001513 0.003404 0.004453 -0.004468 0.000294 0.003650 0.004031 0.016793 -0.001419 -0.001788 -0.001254 -0.000785 -0.000437 0.001100 0.000056 -0.000834 0.000065 -0.000322 -0.168106 -0.013358 0.031315 -0.003483 -0.001206 -0.000926 -0.002289 -0.003365 -0.000494 -0.000461 0.000754 -0.000098 -0.000020 -0.000164 0.000002 -0.029140 -0.021696 -0.009503 -0.002815 -0.004712 -0.004729 -0.003038 -0.001250 -0.002251 -0.001294 -0.009271 -0.000864 0.002260 -0.002846 -0.006744 -0.000714 -0.000988 -0.000721 -0.000532 -0.000327 -0.000233 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 -0.207455 -0.003487 -0.014462 -0.004212 -0.000569 -0.001795 -0.001750 -0.004613 -0.001154 -0.000232 -0.000342 -0.000140 0.000003 -0.000070 -0.000205 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0.7574 0.7578 0.7578 0.7579 0.7578 0.7578 0.7577 0.7578 0.7576 0.7577 0.7578 0.7578 0.7578 0.7578 0.7577 0.7579 0.7578 0.7578 0.7579 0.7580 0.7580 0.7579 0.7579 0.7579 0.7579 0.7579 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 0.7580 open 1 1 1 -790.179725361765 -790.179730738791 -0.000005377026 -790.179731081702 -0.000000342911 -790.179731087911 -0.000000006209 -790.179731090135 -0.000000002224 -790.179731090257 -0.000000000121 -790.179731090273 -0.000000000016 -790.179731090291 -0.000000000018 -790.179731090 8 0.7580 7.818084075678e+02 -4.591990240149e+03 1.641101961006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572595706 LenY= 1572465665 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. 0.7580 (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 33 34 35 36 B H H C H H C H C O O C H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.04548 -0.00610 -0.00612 0.00137 0.00004 0.00007 0.00214 0.00004 0.00038 0.00139 0.00086 -0.00003 0.00001 0.00001 0.00000 -0.00997 0.04816 0.04646 -0.01227 -0.00654 -0.01132 -0.00661 0.00719 0.00172 0.00173 0.00014 0.00607 0.00183 0.00129 0.00023 0.00092 -0.00077 0.00208 -0.00068 -0.00039 -0.00047 65.23689 -27.27160 -27.36514 1.53820 0.18566 0.32276 2.41108 0.17057 0.42959 -0.84415 -0.52158 -0.03878 0.05244 0.05751 0.01265 -11.20279 15.55943 15.01090 -13.79703 -7.35514 -12.72545 -7.42593 8.08398 7.70539 7.73286 0.60395 6.81904 8.18138 5.78634 1.00792 1.03244 -3.43796 2.33790 -3.04839 -1.76134 -2.08327 23.27815 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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)|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) 0 2-A -790.1797311 0.75804 0. 0.750046 5.486E-9 5.963E-6 -2.7183359,6.1327985,-3.4144625,-0.2324356,-0.5254115,2.2627679 C01 [X(C13H18B1N2O2)] 0.1873513 -0.9107338 1.2233768 0.000000702 0.000003201 0.000004959 -0.000000748 0.000005068 0.000000023 -0.000002734 0.000004122 0.000002420 -0.000004420 -0.000001281 -0.000000156 0.000000548 0.000001058 -0.000002498 -0.000001106 0.000002054 -0.000002044 -0.000013856 -0.000005473 -0.000005791 0.000002824 0.000008540 0.000010830 -0.000015190 0.000018809 -0.000007355 0.000013484 -0.000011104 0.000007252 -0.000000246 -0.000003639 0.000001691 -0.000005484 -0.000000848 -0.000007172 0.000000443 -0.000002433 -0.000000035 0.000000316 -0.000003946 -0.000000088 0.000003564 -0.000004278 -0.000000049 0.000002435 0.000004970 -0.000005724 -0.000009020 -0.000007277 -0.000003451 0.000005136 0.000003707 0.000012612 0.000003456 -0.000000367 -0.000006514 0.000021505 0.000021583 0.000001773 0.000002624 -0.000003419 -0.000010634 -0.000002926 -0.000003765 -0.000004661 -0.000000225 0.000000120 0.000002268 0.000001265 0.000000107 0.000004822 -0.000002086 0.000001646 0.000003151 -0.000005519 -0.000016235 0.000007350 0.000000758 0.000000117 0.000003259 -0.000001793 0.000002436 -0.000002128 -0.000001129 0.000001433 -0.000002073 -0.000000648 0.000003143 -0.000000857 0.000004046 -0.000003467 0.000000126 0.000001818 -0.000002434 0.000002977 0.000000884 -0.000004058 -0.000001434 -0.000000211 -0.000001493 -0.000001851 0.000000815 -0.000002703 0.000000820 0.000000718 -0.000003894 -0.000001820 226.9622999999999 AuxInfo=1/0/N:20,22,31,33,23,27,19,21,16,1,17,18;4,12,7,9,11,10/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nBHHC3HHC3HC3OO1CHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-2.0109,.4686,-3.1296;-2.2692,-.4904,-3.82;-1.8428,1.5481,-3.6464;1.2209,-1.2132,-1.306;1.3839,-1.9136,-.4836;.9301,-1.6145,-2.2798;1.3577,.1007,-1.1274;1.1787,.8089,-1.9396;1.7125,.7341,.1669;1.9937,-.1495,1.1259;1.7395,1.93,.3397;2.3323,.3808,2.3953;1.5138,1,2.7869;2.4991,-.4803,3.0517;3.2437,.9933,2.3315;-1.8937,.3142,-1.635;-1.5779,1.2937,-.705;-2.0464,-.852,-.8957;-1.5266,.7583,.5618;-1.2838,2.6792,-.9861;-1.8138,-.6119,.4391;-2.3534,-2.1562,-1.4222;-1.2517,1.3331,1.7991;-2.0018,3.3342,-.4685;-.2626,2.9168,-.6505;-1.363,2.8496,-2.0639;-1.8187,-1.4531,1.5481;-1.487,-2.8312,-1.3281;-3.2035,-2.5944,-.8773;-2.6194,-2.0646,-2.4797;-1.2662,.4896,2.9139;-1.0157,2.3936,1.8903;-1.5399,-.8771,2.7909;-2.031,-2.519,1.4533;-1.057,.9072,3.9009;-1.5381,-1.5071,3.6825; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 102 C1[X(C13H18BN2O2)] 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 0 0 0 0 226.9622999999999 AuxInfo=1/0/N:20,22,31,33,23,27,19,21,16,1,17,18;4,12,7,9,11,10/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nBHHC3HHC3HC3OO1CHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-2.0109,.4686,-3.1296;-2.2692,-.4904,-3.82;-1.8428,1.5481,-3.6464;1.2209,-1.2132,-1.306;1.3839,-1.9136,-.4836;.9301,-1.6145,-2.2798;1.3577,.1007,-1.1274;1.1787,.8089,-1.9396;1.7125,.7341,.1669;1.9937,-.1495,1.1259;1.7395,1.93,.3397;2.3323,.3808,2.3953;1.5138,1,2.7869;2.4991,-.4803,3.0517;3.2437,.9933,2.3315;-1.8937,.3142,-1.635;-1.5779,1.2937,-.705;-2.0464,-.852,-.8957;-1.5266,.7583,.5618;-1.2838,2.6792,-.9861;-1.8138,-.6119,.4391;-2.3534,-2.1562,-1.4222;-1.2517,1.3331,1.7991;-2.0018,3.3342,-.4685;-.2626,2.9168,-.6505;-1.363,2.8496,-2.0639;-1.8187,-1.4531,1.5481;-1.487,-2.8312,-1.3281;-3.2035,-2.5944,-.8773;-2.6194,-2.0646,-2.4797;-1.2662,.4896,2.9139;-1.0157,2.3936,1.8903;-1.5399,-.877,2.7909;-2.031,-2.519,1.4533;-1.057,.9072,3.9009;-1.5381,-1.5071,3.6825; 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 33 34 35 36 11 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e2_COOMe_a.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 R37 1 1 1 4 4 4 7 7 8 9 9 10 12 12 12 16 16 17 17 18 18 19 19 20 20 20 21 22 22 22 23 23 27 27 31 31 33 2 3 16 5 6 7 8 9 26 10 11 12 13 14 15 17 18 19 20 21 22 21 23 24 25 26 27 28 29 30 31 32 33 34 33 35 36 1.2095 1.2086 1.507 1.0925 1.0927 1.3329 1.0924 1.484 3.2619 1.3339 1.2087 1.4168 1.0985 1.0955 1.0999 1.3871 1.3893 1.3763 1.444 1.376 1.4395 1.4053 1.3917 1.1011 1.1009 1.0941 1.3919 1.1023 1.1006 1.0943 1.398 1.0903 1.398 1.0909 1.3992 1.092 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A59 A60 2 2 3 5 5 6 4 4 8 7 7 7 10 9 10 10 10 13 13 14 1 1 17 16 16 19 16 16 21 17 17 21 17 17 17 24 24 25 18 18 19 18 18 18 28 28 29 19 19 31 8 21 21 33 23 23 33 27 27 31 1 1 1 4 4 4 7 7 7 8 9 9 9 10 12 12 12 12 12 12 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 26 27 27 27 31 31 31 33 33 33 3 16 16 6 7 7 8 9 9 26 10 11 11 12 13 14 15 14 15 15 17 18 18 19 20 20 21 22 22 21 23 23 24 25 26 25 26 26 19 27 27 28 29 30 29 30 30 31 32 32 20 33 34 34 33 35 35 31 36 36 119.5883 120.0988 120.3124 118.3638 121.0522 120.5798 121.5079 124.1997 114.2619 124.1713 113.2451 123.5276 123.2266 116.5213 110.6245 106.2003 110.763 110.0565 108.9191 110.2599 127.61 127.2447 105.127 110.5439 126.3987 123.0147 110.5614 126.1073 123.2918 106.9378 131.6836 121.3776 110.2729 109.6738 109.0545 109.4603 108.8557 109.5051 106.8191 131.8203 121.3596 110.8502 110.144 109.2368 108.7206 108.9495 108.9036 117.2359 121.2557 121.4978 78.9636 117.2951 121.4635 121.2414 121.4201 119.21 119.3698 121.3068 119.2451 119.4479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 5 5 6 6 4 9 4 4 8 8 7 7 11 9 9 9 1 1 18 18 1 1 17 17 16 16 20 20 16 16 16 19 19 19 16 16 22 22 16 16 16 21 21 21 17 17 23 23 17 17 21 21 17 24 25 18 18 19 19 19 19 32 32 21 21 34 34 23 23 35 35 1 1 1 1 4 4 4 4 7 7 7 7 7 7 8 9 9 10 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 21 21 21 21 23 23 23 23 27 27 27 27 31 31 31 31 16 16 16 16 7 7 7 7 8 8 9 9 9 9 26 10 10 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 27 27 27 27 31 31 31 31 33 33 33 33 33 33 33 33 17 18 17 18 8 9 8 9 26 26 10 11 10 11 20 12 12 13 14 15 19 20 19 20 21 22 21 22 21 23 21 23 24 25 26 24 25 26 19 27 19 27 28 29 30 28 29 30 18 27 18 27 31 32 31 32 8 8 8 33 34 33 34 33 35 33 35 31 36 31 36 27 36 27 36 178.4837 0.2746 -1.2406 -179.4497 -178.853 -0.9791 0.3934 178.2673 109.7219 -68.3495 5.2332 -174.4741 -176.755 3.5378 24.6972 -179.5408 0.1675 58.9854 178.3871 -61.891 -178.1259 -0.4597 0.3973 178.0636 177.6085 -0.1534 -0.9219 -178.6838 0.2498 179.8783 -177.51 2.1185 120.3146 -119.0724 0.8374 -62.2917 58.3212 178.231 1.0871 -178.5396 178.9239 -0.7027 110.4119 -129.2215 -9.6508 -67.081 53.2856 172.8563 -0.8046 178.8696 179.5204 -0.8055 -179.257 -0.4298 0.3268 179.154 -65.3785 174.2689 54.6354 -179.7782 0.244 0.6403 -179.3375 0.2738 -179.8671 -178.5503 1.3087 -0.0401 179.8308 179.9377 -0.1914 -0.4239 179.7055 179.7173 -0.1533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00012 0.00041 0.00146 0.00196 0.00279 0.00553 0.00691 0.00748 0.01092 0.01142 0.01368 0.01692 0.01729 0.01824 0.01916 0.02053 0.02346 0.02471 0.02708 0.02892 0.02978 0.03063 0.03135 0.03300 0.03618 0.04008 0.04491 0.05387 0.06008 0.06038 0.06101 0.06946 0.08132 0.08382 0.08438 0.09197 0.09686 0.10115 0.10296 0.10993 0.11169 0.12007 0.12041 0.12183 0.13186 0.13310 0.13838 0.15120 0.17391 0.17911 0.18039 0.18918 0.19106 0.19203 0.19325 0.19456 0.20435 0.20616 0.21666 0.22096 0.23194 0.23646 0.23988 0.24848 0.25466 0.26980 0.28495 0.28990 0.31881 0.33582 0.33850 0.34147 0.34350 0.34502 0.34896 0.35592 0.35620 0.36166 0.36382 0.36457 0.36560 0.36734 0.36764 0.36884 0.37109 0.37443 0.38796 0.39380 0.39786 0.41014 0.41352 0.42813 0.43356 0.45441 0.47035 0.49181 0.49256 0.50178 0.53170 0.65945 0.91200 0.94978 Angle between quadratic step and forces= 85.11 degrees. 1 2 3 0.00142899 0.00000152 0.00000000 0.00000133 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.28570 2.28398 2.84788 2.06446 2.06490 2.51888 2.06442 2.80444 6.16411 2.52075 2.28404 2.67741 2.07589 2.07028 2.07845 2.62123 2.62535 2.60085 2.72873 2.60031 2.72033 2.65566 2.63001 2.08075 2.08045 2.06754 2.63032 2.08308 2.07991 2.06796 2.64182 2.06037 2.64177 2.06154 2.64403 2.06360 2.06306 2.08721 2.09612 2.09985 2.06584 2.11276 2.10452 2.12071 2.16769 1.99425 2.16720 1.97650 2.15596 2.15071 2.03368 1.93076 1.85354 1.93318 1.92085 1.90100 1.92440 2.22721 2.22084 1.83481 1.92936 2.20607 2.14701 1.92966 2.20099 2.15185 1.86642 2.29831 2.11844 1.92462 1.91417 1.90336 1.91044 1.89989 1.91123 1.86434 2.30070 2.11812 1.93470 1.92237 1.90654 1.89753 1.90153 1.90073 2.04615 2.11631 2.12054 1.37817 2.04718 2.11994 2.11606 2.11918 2.08061 2.08340 2.11720 2.08122 2.08476 3.11513 0.00479 -0.02165 -3.13199 -3.12157 -0.01709 0.00687 3.11135 1.91501 -1.19292 0.09134 -3.04515 -3.08496 0.06175 0.43105 -3.13358 0.00292 1.02949 3.11344 -1.08020 -3.10888 -0.00802 0.00694 3.10780 3.09985 -0.00268 -0.01609 -3.11862 0.00436 3.13947 -3.09813 0.03697 2.09989 -2.07821 0.01462 -1.08720 1.01790 3.11072 0.01897 -3.11610 3.12281 -0.01226 1.92705 -2.25534 -0.16844 -1.17078 0.93001 3.01691 -0.01404 3.12186 3.13322 -0.01406 -3.12862 -0.00750 0.00570 3.12683 -1.14107 3.04157 0.95357 -3.13772 0.00426 0.01117 -3.13003 0.00478 -3.13927 -3.11629 0.02284 -0.00070 3.13864 3.14051 -0.00334 -0.00740 3.13645 3.13666 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 -0.00005 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00003 -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 -0.00008 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 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 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00405 0.00003 -0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00009 0.00002 -0.00010 0.00022 0.00000 -0.00000 -0.00000 -0.00001 0.00007 0.00001 -0.00002 0.00002 -0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00004 0.00000 0.00007 -0.00006 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00018 -0.00002 0.00004 0.00009 0.00001 -0.00003 0.00002 -0.00016 0.00016 -0.00004 -0.00001 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00030 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00009 0.00002 0.00001 -0.00006 -0.00003 0.00002 -0.00007 -0.00002 -0.00140 -0.00145 0.00034 0.00033 0.00039 0.00038 0.00080 0.00010 0.00011 -0.00196 -0.00189 -0.00196 -0.00016 -0.00049 -0.00010 -0.00043 0.00023 -0.00021 0.00018 -0.00027 -0.00001 -0.00006 0.00031 0.00026 -0.00010 -0.00009 -0.00005 -0.00047 -0.00045 -0.00042 -0.00018 -0.00012 0.00025 0.00031 0.00349 0.00348 0.00358 0.00300 0.00298 0.00309 0.00012 0.00006 0.00016 0.00011 0.00007 0.00001 0.00001 -0.00005 -0.00070 -0.00063 -0.00069 -0.00021 -0.00023 -0.00014 -0.00015 -0.00008 -0.00001 -0.00003 0.00004 0.00006 0.00002 0.00008 0.00004 0.00005 0.00009 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00405 0.00003 -0.00000 -0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00009 0.00002 -0.00010 0.00022 0.00000 -0.00000 -0.00000 -0.00001 0.00007 0.00001 -0.00002 0.00002 -0.00002 -0.00006 -0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00004 0.00000 0.00007 -0.00006 0.00000 0.00002 -0.00002 0.00002 0.00005 -0.00018 -0.00002 0.00004 0.00009 0.00001 -0.00003 0.00002 -0.00016 0.00016 -0.00004 -0.00001 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00030 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00009 0.00002 0.00001 -0.00006 -0.00003 0.00002 -0.00007 -0.00002 -0.00140 -0.00145 0.00034 0.00033 0.00039 0.00038 0.00080 0.00010 0.00011 -0.00196 -0.00189 -0.00196 -0.00016 -0.00049 -0.00010 -0.00043 0.00023 -0.00021 0.00018 -0.00027 -0.00001 -0.00006 0.00031 0.00026 -0.00010 -0.00009 -0.00005 -0.00047 -0.00045 -0.00042 -0.00018 -0.00012 0.00025 0.00031 0.00349 0.00348 0.00358 0.00300 0.00298 0.00309 0.00012 0.00006 0.00016 0.00011 0.00007 0.00001 0.00001 -0.00005 -0.00070 -0.00063 -0.00069 -0.00021 -0.00023 -0.00014 -0.00015 -0.00008 -0.00001 -0.00003 0.00004 0.00006 0.00002 0.00008 0.00004 0.00005 0.00009 -0.00002 0.00002 2.28570 2.28398 2.84786 2.06446 2.06490 2.51888 2.06440 2.80443 6.16006 2.52078 2.28404 2.67738 2.07588 2.07029 2.07847 2.62123 2.62537 2.60085 2.72877 2.60028 2.72034 2.65565 2.63001 2.08075 2.08044 2.06752 2.63032 2.08306 2.07994 2.06795 2.64182 2.06037 2.64176 2.06154 2.64403 2.06360 2.06306 2.08717 2.09615 2.09986 2.06586 2.11273 2.10452 2.12080 2.16771 1.99414 2.16742 1.97650 2.15596 2.15071 2.03367 1.93083 1.85356 1.93316 1.92087 1.90097 1.92434 2.22720 2.22087 1.83480 1.92936 2.20602 2.14705 1.92967 2.20106 2.15179 1.86642 2.29833 2.11842 1.92464 1.91422 1.90318 1.91042 1.89993 1.91132 1.86435 2.30067 2.11814 1.93454 1.92254 1.90650 1.89752 1.90156 1.90075 2.04615 2.11632 2.12053 1.37788 2.04718 2.11992 2.11608 2.11919 2.08059 2.08340 2.11720 2.08122 2.08477 3.11522 0.00482 -0.02165 -3.13205 -3.12160 -0.01706 0.00679 3.11133 1.91361 -1.19437 0.09168 -3.04482 -3.08457 0.06212 0.43185 -3.13348 0.00304 1.02753 3.11155 -1.08217 -3.10904 -0.00851 0.00683 3.10737 3.10009 -0.00289 -0.01591 -3.11889 0.00435 3.13941 -3.09783 0.03723 2.09978 -2.07829 0.01456 -1.08767 1.01745 3.11030 0.01879 -3.11622 3.12306 -0.01195 1.93055 -2.25186 -0.16485 -1.16779 0.93299 3.02000 -0.01393 3.12192 3.13338 -0.01395 -3.12856 -0.00749 0.00571 3.12678 -1.14177 3.04093 0.95288 -3.13793 0.00403 0.01104 -3.13018 0.00469 -3.13929 -3.11632 0.02288 -0.00064 3.13866 3.14058 -0.00330 -0.00735 3.13654 3.13664 -0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000009 0.005195 0.001429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.133228e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 360 A 342 A 342 576 360 66 65 1378.9324692024 36 36 36 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 -0.0323287172 0.000000 1.209543 0.000000 1.208632 2.089843 0.000000 4.074104 4.361657 4.742218 0.000000 4.919362 5.148032 5.691928 1.092464 0.000000 3.702771 3.724451 4.422508 1.092697 1.876612 0.000000 3.935924 4.555681 4.322467 1.332935 2.114816 2.110131 0.000000 3.421255 4.136667 3.548044 2.119472 3.094248 2.459786 1.092441 0.000000 4.980063 5.766210 5.276760 2.490551 2.746178 3.480586 1.484046 2.174436 0.000000 5.876007 6.538386 6.354135 2.764501 2.464641 3.856957 2.354635 3.313636 1.333924 0.000000 5.313835 6.263479 5.372835 3.585635 3.946881 4.481135 2.375864 2.601291 1.208663 2.237656 0.000000 7.028186 7.782253 7.436137 4.180383 3.801626 5.272980 3.665764 4.506196 2.339783 1.416826 2.641372 0.000000 6.907215 7.757763 7.276905 4.662108 4.382026 5.731263 4.019275 4.742187 2.640868 2.076195 2.627595 1.098513 0.000000 7.710313 8.364097 8.235977 4.600054 3.974535 5.672170 4.370964 5.321576 3.227287 2.018348 3.706954 1.095546 1.797889 0.000000 7.596631 8.392513 7.868599 4.710751 4.453532 5.780775 4.039501 4.747701 2.664014 2.078934 2.665938 1.099868 1.788834 1.801231 0.000000 1.507033 2.358474 2.360203 3.484604 4.126956 3.479898 3.297778 3.126848 4.053201 4.790608 4.439666 5.840193 5.624466 6.472594 6.525914 0.000000 2.597431 3.655654 2.964176 3.805088 4.371226 4.150561 3.196766 3.059008 3.449636 4.265099 3.535676 5.072968 4.673085 5.820840 5.705949 1.387095 0.000000 2.595285 2.955029 3.656296 3.312786 3.614379 3.370002 3.542530 3.774890 4.215963 4.571951 4.857853 5.614617 5.446642 6.031774 6.465664 1.389273 2.204513 0.000000 3.734267 4.616373 4.293330 3.863149 4.086857 4.442952 3.406601 3.684822 3.263133 3.678913 3.476949 4.288959 3.775295 4.892847 5.093334 2.271157 1.376311 2.233254 0.000000 3.163843 4.364411 2.944275 4.639656 5.335051 5.001061 3.694102 3.235843 3.753774 4.817052 3.385136 5.458273 4.988110 6.371573 5.860599 2.527095 1.443982 3.613737 2.478904 0.000000 3.733887 4.285143 4.621468 3.551958 3.573616 3.990803 3.608338 4.078222 3.784224 3.896433 4.369973 4.690660 4.379795 5.044224 5.633415 2.272956 2.235198 1.376025 1.405316 3.625403 0.000000 3.149891 2.920905 4.350824 3.698509 3.860971 3.436647 4.353482 4.640616 5.235505 5.423710 6.045890 6.554826 6.529349 6.809675 7.438851 2.521789 3.607933 1.439534 3.621273 4.971400 2.477958 0.000000 5.061205 5.994581 5.481705 4.715803 4.764234 5.485056 4.110016 4.489914 3.436433 3.630926 3.381255 3.755945 2.955350 4.350380 4.539464 3.639210 2.525631 3.559231 1.391740 3.093633 2.438968 4.874965 0.000000 3.910623 5.092256 3.648825 5.636092 6.245171 6.030414 4.709135 4.319265 4.578233 5.535521 4.076971 5.975633 5.329620 6.870264 6.390181 3.239228 2.097446 4.208160 2.814755 1.101085 4.053509 5.583630 3.115984 0.000000 3.898256 5.067688 3.653191 4.437022 5.106040 4.960832 3.283825 2.860441 3.055066 4.201012 2.441793 4.737240 4.317954 5.733545 4.988557 3.225462 2.089861 4.176875 2.779696 1.100924 4.005675 5.540964 3.080109 1.797812 0.000000 2.687871 3.880773 2.104309 4.874175 5.721125 5.023273 3.979498 3.261905 4.348713 5.517007 4.030973 6.295671 5.935254 7.223200 6.632305 2.625608 2.076937 3.941304 3.360817 1.094095 4.295432 5.143010 4.151572 1.785529 1.792605 0.000000 5.060652 5.472315 5.999198 4.176461 3.820521 4.715368 4.434199 5.124956 4.377305 4.051179 5.056301 4.616523 4.319465 4.674533 5.676820 3.641620 3.560825 2.526873 2.438898 4.876899 1.391908 3.098788 2.854369 5.197927 5.133372 5.636294 0.000000 3.795779 3.507253 4.967816 3.154623 3.130038 2.868556 4.090054 4.553055 5.018275 5.032765 5.988379 6.226412 6.373028 6.371739 7.099202 3.186385 4.172620 2.101654 4.056740 5.524687 2.855662 1.102319 5.213031 6.246217 5.915886 5.729578 3.206454 0.000000 3.984537 3.736183 5.165216 4.654776 4.654248 4.473635 5.303792 5.649258 6.027923 6.082819 6.810569 7.085696 6.971240 7.240625 8.045713 3.278643 4.217745 2.091640 4.015385 5.613156 2.755811 1.100644 5.137890 6.062932 6.250894 5.867910 3.017062 1.790342 0.000000 2.685059 2.096963 3.875051 4.104984 4.475863 3.583507 4.725952 4.793146 5.796784 6.160233 6.550250 7.366516 7.362849 7.701057 8.177651 2.626555 3.938561 2.075534 4.291101 5.149574 3.358403 1.094320 5.632337 5.794227 5.806478 5.089279 4.151873 1.787762 1.785885 0.000000 6.089185 6.878333 6.670068 5.185785 4.933667 6.018723 4.834049 5.443863 4.059315 3.772557 4.211290 3.637314 2.829282 3.890684 4.575112 4.595346 3.720253 4.113534 2.381634 4.472648 2.763598 5.194523 1.397991 4.480352 4.427569 5.509792 2.438170 5.391680 5.257092 6.119277 0.000000 5.467671 6.518929 5.661607 5.312984 5.472276 6.102538 4.471844 4.689858 3.628666 4.013520 3.195323 3.938985 3.023926 4.686401 4.505295 4.186050 2.874327 4.399792 2.168026 2.902967 3.431638 5.784675 1.090299 2.724173 2.701213 3.995582 3.944532 6.154559 6.109533 6.445508 2.176199 0.000000 6.089740 6.662288 6.885651 4.951749 4.510584 5.688314 4.970435 5.710607 4.478717 3.973374 4.964057 4.090550 3.584407 4.066821 5.156676 4.597137 4.115264 3.721327 2.764669 5.194077 2.382503 4.477516 2.439549 5.345274 5.279033 6.122834 1.397963 4.559351 4.378701 5.509565 1.399159 3.432659 0.000000 5.470718 5.655093 6.525617 4.460254 3.972308 4.849967 5.000578 5.734872 5.123536 4.681817 5.937140 5.323019 5.169785 5.218529 6.397570 4.193314 4.404573 2.880416 3.433580 5.790511 2.170862 2.916159 3.945279 6.160675 6.091063 6.452835 1.090918 2.851232 2.610057 4.002676 3.430662 5.035413 2.174014 0.000000 7.108470 7.939504 7.615126 6.066083 5.756695 6.964868 5.636118 6.254610 4.652217 4.257302 4.642057 3.745903 2.803359 3.910604 4.578923 5.630177 4.651423 5.203962 3.375273 5.203324 3.855462 6.276963 2.153343 5.086747 5.038363 6.280636 3.418665 6.442291 6.300816 7.210082 1.092011 2.500751 2.156115 4.321828 0.000000 7.108522 7.606307 7.946046 5.708200 5.104847 6.453866 5.839999 6.659794 5.286610 4.566475 5.807757 4.494569 4.049880 4.213243 5.562568 5.632050 5.205434 4.652649 3.856254 6.275796 3.375916 5.209941 3.419912 6.394075 6.322396 7.213406 2.153461 5.182818 4.974706 6.281140 2.156720 4.324412 1.091725 2.497202 2.471458 0.000000 C13H18BN2O2(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 0 0 0 0 226.9622999999999 AuxInfo=1/0/N:20,22,31,33,23,27,19,21,16,1,17,18;4,12,7,9,11,10/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nBHHC3HHC3HC3OO1CHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-3.2961,1.4982,.3148;-4.1312,1.4355,-.5578;-3.3446,2.3946,1.1241;-.0904,1.4706,-2.1994;.4695,.7123,-2.7516;-1.0447,1.8115,-2.6081;.3676,1.9604,-1.0474;-.195,2.7052,-.4798;1.6321,1.5289,-.4015;2.336,.6718,-1.1426;1.9886,1.9096,.6888;3.5533,.2062,-.5868;3.3724,-.3013,.3705;3.9708,-.4996,-1.3132;4.2509,1.0404,-.4219;-2.1993,.4671,.3867;-1.1533,.4058,1.2956;-2.0004,-.6099,-.468;-.3303,-.6607,1.0137;-.8944,1.3374,2.3681;-.8636,-1.3015,-.1176;-2.8175,-.9553,-1.6018;.8285,-1.1238,1.6299;-.9111,.8166,3.3382;.0902,1.8075,2.2211;-1.671,2.1081,2.3671;-.2454,-2.4157,-.6777;-2.2745,-.7793,-2.5448;-3.1051,-2.0165,-1.5525;-3.7235,-.3416,-1.5935;1.4437,-2.2486,1.0726;1.2481,-.617,2.4993;.9202,-2.8798,-.0611;-.652,-2.908,-1.5622;2.3537,-2.6407,1.5317;1.4297,-3.7534,-.4723; 0.5450068 0.4125144 0.3524159 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 359 359 359 359 359 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -790.179731090301 -790.179731090 1 0.7580 7.818084070845e+02 -4.591990245703e+03 1.641101967043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572595706 LenY= 1572465665 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. 0.7580 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.62D-14 1.00D-09 XBig12= 2.03D+02 6.42D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.62D-14 1.00D-09 XBig12= 2.05D+01 1.14D+00. 108 vectors produced by pass 2 Test12= 3.62D-14 1.00D-09 XBig12= 7.67D-01 1.50D-01. 108 vectors produced by pass 3 Test12= 3.62D-14 1.00D-09 XBig12= 1.39D-02 1.62D-02. 108 vectors produced by pass 4 Test12= 3.62D-14 1.00D-09 XBig12= 1.51D-04 1.39D-03. 108 vectors produced by pass 5 Test12= 3.62D-14 1.00D-09 XBig12= 1.33D-06 1.39D-04. 108 vectors produced by pass 6 Test12= 3.62D-14 1.00D-09 XBig12= 1.25D-08 1.19D-05. 66 vectors produced by pass 7 Test12= 3.62D-14 1.00D-09 XBig12= 1.29D-10 8.06D-07. 4 vectors produced by pass 8 Test12= 3.62D-14 1.00D-09 XBig12= 9.60D-13 5.85D-08. 3 vectors produced by pass 9 Test12= 3.62D-14 1.00D-09 XBig12= 8.20D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 829 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.492 -56.217 178.052 24.422 21.897 154.137 207.797 -47.762 193.308 32.525 32.982 192.058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B H H C H H C H C O O C H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.04548 -0.00610 -0.00612 0.00137 0.00004 0.00007 0.00214 0.00004 0.00038 0.00139 0.00086 -0.00003 0.00001 0.00001 0.00000 -0.00997 0.04816 0.04646 -0.01227 -0.00654 -0.01132 -0.00661 0.00719 0.00172 0.00173 0.00014 0.00607 0.00183 0.00129 0.00023 0.00092 -0.00077 0.00208 -0.00068 -0.00039 -0.00047 65.23697 -27.27164 -27.36518 1.53829 0.18563 0.32273 2.41100 0.17060 0.42961 -0.84416 -0.52157 -0.03878 0.05244 0.05751 0.01265 -11.20287 15.55939 15.01093 -13.79694 -7.35511 -12.72559 -7.42593 8.08390 7.70535 7.73285 0.60394 6.81922 8.18135 5.78639 1.00791 1.03255 -3.43794 2.33778 -3.04844 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 2-A -790.1797311 0.75804 0. 0.750046 2.459E-9 5.962E-6 0.2957183 0.3153378 -789.8643933 -789.8634491 -789.9346433 -2.7183332,6.1327979,-3.4144647,-0.2324386,-0.5254127,2.2627713 C01 [X(C13H18B1N2O2)] 0.1873517 -0.9107334 1.223376 -0.1528302 0.1056339 0.0367765 0.1047818 0.3396315 0.0122352 0.0603463 0.0190315 0.1139185 -0.0508722 -0.0428167 -0.0556257 -0.0692893 -0.2258182 -0.1985574 -0.0401546 -0.0519857 -0.2103594 -0.0413707 -0.0463307 0.0170271 -0.0207414 -0.2707766 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AuxInfo=1/0/N:20,22,31,33,23,27,19,21,16,1,17,18;4,12,7,9,11,10/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nBHHC3HHC3HC3OO1CHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-2.0109,.4686,-3.1296;-2.2692,-.4904,-3.82;-1.8428,1.5481,-3.6464;1.2209,-1.2132,-1.306;1.3839,-1.9136,-.4836;.9301,-1.6145,-2.2798;1.3577,.1007,-1.1274;1.1787,.8089,-1.9396;1.7125,.7341,.1669;1.9937,-.1495,1.1259;1.7395,1.93,.3397;2.3323,.3808,2.3953;1.5138,1,2.7869;2.4991,-.4803,3.0517;3.2437,.9933,2.3315;-1.8937,.3142,-1.635;-1.5779,1.2937,-.705;-2.0464,-.852,-.8957;-1.5266,.7583,.5618;-1.2838,2.6792,-.9861;-1.8138,-.6119,.4391;-2.3534,-2.1562,-1.4222;-1.2517,1.3331,1.7991;-2.0018,3.3342,-.4685;-.2626,2.9168,-.6505;-1.363,2.8496,-2.0639;-1.8187,-1.4531,1.5481;-1.487,-2.8312,-1.3281;-3.2035,-2.5944,-.8773;-2.6194,-2.0646,-2.4797;-1.2662,.4896,2.9139;-1.0157,2.3936,1.8903;-1.5399,-.8771,2.7909;-2.031,-2.519,1.4533;-1.057,.9072,3.9009;-1.5381,-1.5071,3.6825; Gaussian 16 24-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 102 C1[X(C13H18BN2O2)] 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 0 0 0 0 226.9622999999999 AuxInfo=1/0/N:20,22,31,33,23,27,19,21,16,1,17,18;4,12,7,9,11,10/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nBHHC3HHC3HC3OO1CHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-2.0109,.4686,-3.1296;-2.2692,-.4904,-3.82;-1.8428,1.5481,-3.6464;1.2209,-1.2132,-1.306;1.3839,-1.9136,-.4836;.9301,-1.6145,-2.2798;1.3577,.1007,-1.1274;1.1787,.8089,-1.9396;1.7125,.7341,.1669;1.9937,-.1495,1.1259;1.7395,1.93,.3397;2.3323,.3808,2.3953;1.5138,1,2.7869;2.4991,-.4803,3.0517;3.2437,.9933,2.3315;-1.8937,.3142,-1.635;-1.5779,1.2937,-.705;-2.0464,-.852,-.8957;-1.5266,.7583,.5618;-1.2838,2.6792,-.9861;-1.8138,-.6119,.4391;-2.3534,-2.1562,-1.4222;-1.2517,1.3331,1.7991;-2.0018,3.3342,-.4685;-.2626,2.9168,-.6505;-1.363,2.8496,-2.0639;-1.8187,-1.4531,1.5481;-1.487,-2.8312,-1.3281;-3.2035,-2.5944,-.8773;-2.6194,-2.0646,-2.4797;-1.2662,.4896,2.9139;-1.0157,2.3936,1.8903;-1.5399,-.877,2.7909;-2.031,-2.519,1.4533;-1.057,.9072,3.9009;-1.5381,-1.5071,3.6825; chk=e2_COOMe_a.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 33 34 35 36 11 1 1 12 1 1 12 1 12 16 16 12 1 1 1 12 14 14 12 12 12 12 12 1 1 1 12 1 1 1 12 1 12 1 1 1 11.0093053 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 0 1 1 0 1 0 0 0 0 1 1 1 0 2 2 0 0 0 0 0 1 1 1 0 1 1 1 0 1 0 1 1 1 2.7500000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e2_COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 918 A 810 A 810 1224 918 66 65 1378.9324692024 36 36 36 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 -0.0323287172 0.000000 1.209543 0.000000 1.208632 2.089843 0.000000 4.074104 4.361657 4.742218 0.000000 4.919362 5.148032 5.691928 1.092464 0.000000 3.702771 3.724451 4.422508 1.092697 1.876612 0.000000 3.935924 4.555681 4.322467 1.332935 2.114816 2.110131 0.000000 3.421255 4.136667 3.548044 2.119472 3.094248 2.459786 1.092441 0.000000 4.980063 5.766210 5.276760 2.490551 2.746178 3.480586 1.484046 2.174436 0.000000 5.876007 6.538386 6.354135 2.764501 2.464641 3.856957 2.354635 3.313636 1.333924 0.000000 5.313835 6.263479 5.372835 3.585635 3.946881 4.481135 2.375864 2.601291 1.208663 2.237656 0.000000 7.028186 7.782253 7.436137 4.180383 3.801626 5.272980 3.665764 4.506196 2.339783 1.416826 2.641372 0.000000 6.907215 7.757763 7.276905 4.662108 4.382026 5.731263 4.019275 4.742187 2.640868 2.076195 2.627595 1.098513 0.000000 7.710313 8.364097 8.235977 4.600054 3.974535 5.672170 4.370964 5.321576 3.227287 2.018348 3.706954 1.095546 1.797889 0.000000 7.596631 8.392513 7.868599 4.710751 4.453532 5.780775 4.039501 4.747701 2.664014 2.078934 2.665938 1.099868 1.788834 1.801231 0.000000 1.507033 2.358474 2.360203 3.484604 4.126956 3.479898 3.297778 3.126848 4.053201 4.790608 4.439666 5.840193 5.624466 6.472594 6.525914 0.000000 2.597431 3.655654 2.964176 3.805088 4.371226 4.150561 3.196766 3.059008 3.449636 4.265099 3.535676 5.072968 4.673085 5.820840 5.705949 1.387095 0.000000 2.595285 2.955029 3.656296 3.312786 3.614379 3.370002 3.542530 3.774890 4.215963 4.571951 4.857853 5.614617 5.446642 6.031774 6.465664 1.389273 2.204513 0.000000 3.734267 4.616373 4.293330 3.863149 4.086857 4.442952 3.406601 3.684822 3.263133 3.678913 3.476949 4.288959 3.775295 4.892847 5.093334 2.271157 1.376311 2.233254 0.000000 3.163843 4.364411 2.944275 4.639656 5.335051 5.001061 3.694102 3.235843 3.753774 4.817052 3.385136 5.458273 4.988110 6.371573 5.860599 2.527095 1.443982 3.613737 2.478904 0.000000 3.733887 4.285143 4.621468 3.551958 3.573616 3.990803 3.608338 4.078222 3.784224 3.896433 4.369973 4.690660 4.379795 5.044224 5.633415 2.272956 2.235198 1.376025 1.405316 3.625403 0.000000 3.149891 2.920905 4.350824 3.698509 3.860971 3.436647 4.353482 4.640616 5.235505 5.423710 6.045890 6.554826 6.529349 6.809675 7.438851 2.521789 3.607933 1.439534 3.621273 4.971400 2.477958 0.000000 5.061205 5.994581 5.481705 4.715803 4.764234 5.485056 4.110016 4.489914 3.436433 3.630926 3.381255 3.755945 2.955350 4.350380 4.539464 3.639210 2.525631 3.559231 1.391740 3.093633 2.438968 4.874965 0.000000 3.910623 5.092256 3.648825 5.636092 6.245171 6.030414 4.709135 4.319265 4.578233 5.535521 4.076971 5.975633 5.329620 6.870264 6.390181 3.239228 2.097446 4.208160 2.814755 1.101085 4.053509 5.583630 3.115984 0.000000 3.898256 5.067688 3.653191 4.437022 5.106040 4.960832 3.283825 2.860441 3.055066 4.201012 2.441793 4.737240 4.317954 5.733545 4.988557 3.225462 2.089861 4.176875 2.779696 1.100924 4.005675 5.540964 3.080109 1.797812 0.000000 2.687871 3.880773 2.104309 4.874175 5.721125 5.023273 3.979498 3.261905 4.348713 5.517007 4.030973 6.295671 5.935254 7.223200 6.632305 2.625608 2.076937 3.941304 3.360817 1.094095 4.295432 5.143010 4.151572 1.785529 1.792605 0.000000 5.060652 5.472315 5.999198 4.176461 3.820521 4.715368 4.434199 5.124956 4.377305 4.051179 5.056301 4.616523 4.319465 4.674533 5.676820 3.641620 3.560825 2.526873 2.438898 4.876899 1.391908 3.098788 2.854369 5.197927 5.133372 5.636294 0.000000 3.795779 3.507253 4.967816 3.154623 3.130038 2.868556 4.090054 4.553055 5.018275 5.032765 5.988379 6.226412 6.373028 6.371739 7.099202 3.186385 4.172620 2.101654 4.056740 5.524687 2.855662 1.102319 5.213031 6.246217 5.915886 5.729578 3.206454 0.000000 3.984537 3.736183 5.165216 4.654776 4.654248 4.473635 5.303792 5.649258 6.027923 6.082819 6.810569 7.085696 6.971240 7.240625 8.045713 3.278643 4.217745 2.091640 4.015385 5.613156 2.755811 1.100644 5.137890 6.062932 6.250894 5.867910 3.017062 1.790342 0.000000 2.685059 2.096963 3.875051 4.104984 4.475863 3.583507 4.725952 4.793146 5.796784 6.160233 6.550250 7.366516 7.362849 7.701057 8.177651 2.626555 3.938561 2.075534 4.291101 5.149574 3.358403 1.094320 5.632337 5.794227 5.806478 5.089279 4.151873 1.787762 1.785885 0.000000 6.089185 6.878333 6.670068 5.185785 4.933667 6.018723 4.834049 5.443863 4.059315 3.772557 4.211290 3.637314 2.829282 3.890684 4.575112 4.595346 3.720253 4.113534 2.381634 4.472648 2.763598 5.194523 1.397991 4.480352 4.427569 5.509792 2.438170 5.391680 5.257092 6.119277 0.000000 5.467671 6.518929 5.661607 5.312984 5.472276 6.102538 4.471844 4.689858 3.628666 4.013520 3.195323 3.938985 3.023926 4.686401 4.505295 4.186050 2.874327 4.399792 2.168026 2.902967 3.431638 5.784675 1.090299 2.724173 2.701213 3.995582 3.944532 6.154559 6.109533 6.445508 2.176199 0.000000 6.089740 6.662288 6.885651 4.951749 4.510584 5.688314 4.970435 5.710607 4.478717 3.973374 4.964057 4.090550 3.584407 4.066821 5.156676 4.597137 4.115264 3.721327 2.764669 5.194077 2.382503 4.477516 2.439549 5.345274 5.279033 6.122834 1.397963 4.559351 4.378701 5.509565 1.399159 3.432659 0.000000 5.470718 5.655093 6.525617 4.460254 3.972308 4.849967 5.000578 5.734872 5.123536 4.681817 5.937140 5.323019 5.169785 5.218529 6.397570 4.193314 4.404573 2.880416 3.433580 5.790511 2.170862 2.916159 3.945279 6.160675 6.091063 6.452835 1.090918 2.851232 2.610057 4.002676 3.430662 5.035413 2.174014 0.000000 7.108470 7.939504 7.615126 6.066083 5.756695 6.964868 5.636118 6.254610 4.652217 4.257302 4.642057 3.745903 2.803359 3.910604 4.578923 5.630177 4.651423 5.203962 3.375273 5.203324 3.855462 6.276963 2.153343 5.086747 5.038363 6.280636 3.418665 6.442291 6.300816 7.210082 1.092011 2.500751 2.156115 4.321828 0.000000 7.108522 7.606307 7.946046 5.708200 5.104847 6.453866 5.839999 6.659794 5.286610 4.566475 5.807757 4.494569 4.049880 4.213243 5.562568 5.632050 5.205434 4.652649 3.856254 6.275796 3.375916 5.209941 3.419912 6.394075 6.322396 7.213406 2.153461 5.182818 4.974706 6.281140 2.156720 4.324412 1.091725 2.497202 2.471458 0.000000 C13H18BN2O2(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 0 0 0 0 226.9622999999999 AuxInfo=1/0/N:20,22,31,33,23,27,19,21,16,1,17,18;4,12,7,9,11,10/E:(1,2)(3,4)(5,6)(7,8)(11,12);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3,3.3,4.3,5.1/rA:36nBHHC3HHC3HC3OO1CHHHC3NNC3CC3CC3HHHC3HHHC3HC3HHH/rB:s1;s1;;s4;s4;s4;s7;s7;s9;s9;s10;s12;s12;s12;s1;s16;s16;s17;s17;s18s19;s18;s19;s20;s20;s20;s21;s22;s22;s22;s23;s23;s27s31;s27;s31;s33;/rC:-3.2961,1.4982,.3148;-4.1312,1.4355,-.5578;-3.3446,2.3946,1.1241;-.0904,1.4706,-2.1994;.4695,.7123,-2.7516;-1.0447,1.8115,-2.6081;.3676,1.9604,-1.0474;-.195,2.7052,-.4798;1.6321,1.5289,-.4015;2.336,.6718,-1.1426;1.9886,1.9096,.6888;3.5533,.2062,-.5868;3.3724,-.3013,.3705;3.9708,-.4996,-1.3132;4.2509,1.0404,-.4219;-2.1993,.4671,.3867;-1.1533,.4058,1.2956;-2.0004,-.6099,-.468;-.3303,-.6607,1.0137;-.8944,1.3374,2.3681;-.8636,-1.3015,-.1176;-2.8175,-.9553,-1.6018;.8285,-1.1238,1.6299;-.9111,.8166,3.3382;.0902,1.8075,2.2211;-1.671,2.1081,2.3671;-.2454,-2.4157,-.6777;-2.2745,-.7793,-2.5448;-3.1051,-2.0165,-1.5525;-3.7235,-.3416,-1.5935;1.4437,-2.2486,1.0726;1.2481,-.617,2.4993;.9202,-2.8798,-.0611;-.652,-2.908,-1.5622;2.3537,-2.6407,1.5317;1.4297,-3.7534,-.4723; 0.5450068 0.4125144 0.3524159 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 911 910 910 910 911 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -790.631716838707 -790.730973558775 -0.099256720068 -791.037524710302 -0.306551151527 -791.038236560785 -0.000711850484 -791.038307818612 -0.000071257827 -791.038327960696 -0.000020142084 -791.038328760412 -0.000000799716 -791.038329009217 -0.000000248805 -791.038329069687 -0.000000060470 -791.038329091379 -0.000000021692 -791.038329098752 -0.000000007372 -791.038329099779 -0.000000001027 -791.038329099944 -0.000000000165 -791.038329099959 -0.000000000015 -791.038329100 14 0.7587 7.867965296250e+02 -4.598601932331e+03 1.641866933120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571158802 LenY= 1570315160 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. 0.7587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 B H H C H H C H C O O C H H H C N N C C C C C H H H C H H H C H C H H H 11 1 1 13 1 1 13 1 13 17 17 13 1 1 1 13 14 14 13 13 13 13 13 1 1 1 13 1 1 1 13 1 13 1 1 1 0.00983 -0.00660 -0.00661 0.00132 0.00004 0.00004 0.00194 0.00002 0.00029 0.00124 0.00067 0.00003 0.00001 0.00001 0.00000 -0.02282 0.02179 0.02109 -0.00735 -0.00431 -0.00687 -0.00438 0.00187 0.00174 0.00177 0.00011 0.00147 0.00186 0.00131 0.00020 -0.00109 -0.00074 -0.00060 -0.00066 -0.00042 -0.00049 14.09287 -29.50672 -29.56670 1.48795 0.18995 0.16045 2.18168 0.07556 0.33004 -0.75069 -0.40801 0.03302 0.03508 0.03589 0.01775 -25.65089 7.04089 6.81559 -8.25933 -4.84279 -7.72348 -4.92298 2.10293 7.78656 7.93152 0.48920 1.65168 8.30727 5.85711 0.87166 -1.22623 -3.30667 -0.66894 -2.95371 -1.88536 -2.18805 5.02869 -10.52873 -10.55013 0.53094 0.06778 0.05725 0.77848 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0.002185 0.001715 0.022766 -0.000727 0.001707 0.002042 0.014081 0.001320 0.016591 0.000785 -0.000814 -0.001460 -0.135309 0.014853 -0.012604 -0.002290 -0.001983 -0.003236 -0.004918 -0.002023 -0.000873 -0.000921 0.000318 -0.000329 -0.000150 -0.000524 -0.000224 -0.100685 -0.190753 -0.186810 0.015425 0.004550 0.011641 0.003176 -0.026733 0.002884 0.003807 0.003371 -0.024275 0.000854 0.001841 0.004246 -0.014533 0.002978 -0.016671 0.000185 0.002057 -0.001863 -0.130643 -0.010016 0.014110 -0.000056 -0.000153 -0.001441 -0.000700 -0.001251 -0.000992 -0.000121 -0.000074 0.000110 0.000076 -0.000082 -0.000069 -0.105917 -0.205221 -0.193759 0.014022 0.003644 0.014832 0.005006 -0.029636 0.001566 0.002391 0.004871 -0.026269 0.003047 0.004129 0.004341 -0.015533 0.000778 -0.018897 0.003040 -0.001398 0.001813 0.3791 0.4602 0.8028 0.7203 -0.6914 0.0563 -0.581 -0.5569 0.5936 -0.1353 -0.1232 0.2585 -23.162 -21.098 44.26 -8.265 -7.528 15.793 -7.726 -7.038 14.764 1 B 11 -0.3434 0.8247 0.4494 -0.5671 -0.5635 0.6007 0.7486 -0.0486 0.6612 -0.0241 0.001 0.0232 -12.874 0.52 12.353 -4.594 0.186 4.408 -4.294 0.174 4.121 2 H 1 0.8023 -0.2658 0.5345 -0.58 -0.5587 0.5928 -0.1411 0.7856 0.6024 -0.0241 9.0E-4 0.0232 -12.85 0.471 12.379 -4.585 0.168 4.417 -4.286 0.157 4.129 3 H 1 0.0801 0.994 0.0741 0.5273 -0.1053 0.8431 0.8459 -0.0284 -0.5326 -0.0029 -0.0011 0.004 -0.387 -0.146 0.533 -0.138 -0.052 0.19 -0.129 -0.049 0.178 4 C 13 0.6399 0.4455 0.6261 -0.3312 0.8951 -0.2983 -0.6934 -0.0165 0.7204 -0.0015 -0.0011 0.0026 -0.79 -0.58 1.37 -0.282 -0.207 0.489 -0.263 -0.194 0.457 5 H 1 0.5799 0.6558 0.4833 -0.6466 0.7314 -0.2166 -0.4956 -0.1869 0.8482 -0.003 -0.002 0.005 -1.617 -1.059 2.676 -0.577 -0.378 0.955 -0.539 -0.353 0.893 6 H 1 0.5368 0.094 0.8385 -0.148 0.9889 -0.0161 0.8306 0.1155 -0.5447 -0.004 -0.0029 0.0069 -0.532 -0.395 0.927 -0.19 -0.141 0.331 -0.178 -0.132 0.309 7 C 13 0.1862 0.1528 0.9706 -0.5077 0.8607 -0.0381 0.8412 0.4857 -0.2378 -0.0041 -0.0022 0.0062 -2.165 -1.162 3.327 -0.772 -0.415 1.187 -0.722 -0.388 1.11 8 H 1 0.0656 0.556 0.8286 -0.4396 0.7616 -0.4762 0.8958 0.333 -0.2944 -0.002 -5.0E-4 0.0025 -0.27 -0.066 0.336 -0.096 -0.024 0.12 -0.09 -0.022 0.112 9 C 13 0.3361 0.3386 0.8789 -0.0478 0.9381 -0.3431 0.9406 -0.0733 -0.3315 -0.0012 -6.0E-4 0.0018 0.087 0.043 -0.13 0.031 0.015 -0.046 0.029 0.014 -0.043 10 O 17 -0.156 0.2355 0.9593 -0.265 0.9256 -0.2704 0.9516 0.2963 0.0819 -0.0014 -7.0E-4 0.0021 0.1 0.054 -0.153 0.036 0.019 -0.055 0.033 0.018 -0.051 11 O 17 0.1584 -0.2432 0.957 -0.0389 0.9669 0.2521 0.9866 0.0772 -0.1437 -9.0E-4 -4.0E-4 0.0013 -0.127 -0.053 0.18 -0.045 -0.019 0.064 -0.042 -0.018 0.06 12 C 13 0.0681 -0.1416 0.9876 -0.0817 0.9858 0.147 0.9943 0.0907 -0.0555 -0.0011 -5.0E-4 0.0015 -0.568 -0.241 0.809 -0.203 -0.086 0.289 -0.19 -0.08 0.27 13 H 1 0.3148 0.3363 0.8876 -0.1458 0.9412 -0.3049 0.9379 0.0334 -0.3453 -6.0E-4 -4.0E-4 0.001 -0.332 -0.215 0.547 -0.118 -0.077 0.195 -0.111 -0.072 0.182 14 H 1 0.1226 0.2134 0.9692 -0.2053 0.9609 -0.1856 0.971 0.1762 -0.1616 -5.0E-4 -4.0E-4 9.0E-4 -0.287 -0.206 0.493 -0.102 -0.074 0.176 -0.096 -0.069 0.164 15 H 1 0.3569 0.4735 0.8053 0.7488 -0.6604 0.0564 -0.5585 -0.5828 0.5902 -0.1057 -0.0953 0.201 -14.188 -12.789 26.977 -5.063 -4.563 9.626 -4.733 -4.266 8.999 16 C 13 -0.0562 0.752 0.6567 0.8349 -0.3254 0.444 -0.5476 -0.5732 0.6096 -0.1978 -0.1874 0.3852 -7.629 -7.228 14.857 -2.722 -2.579 5.301 -2.545 -2.411 4.956 17 N 14 0.719 0.0261 0.6945 -0.4235 0.8088 0.408 -0.5511 -0.5875 0.5926 -0.1923 -0.1818 0.3742 -7.417 -7.014 14.431 -2.647 -2.503 5.149 -2.474 -2.339 4.814 18 N 14 -0.5465 -0.587 0.5973 0.3063 0.5238 0.7949 0.7795 -0.6173 0.1064 -0.0342 0.0089 0.0253 -4.589 1.191 3.399 -1.638 0.425 1.213 -1.531 0.397 1.134 19 C 13 -0.528 -0.5859 0.6147 -0.6873 0.72 0.0959 0.4987 0.3719 0.7829 -0.0047 -0.0026 0.0073 -0.632 -0.347 0.979 -0.226 -0.124 0.349 -0.211 -0.116 0.327 20 C 13 -0.529 -0.5982 0.602 0.4622 0.3918 0.7955 0.7117 -0.699 -0.0692 -0.0314 0.0077 0.0237 -4.209 1.03 3.179 -1.502 0.368 1.134 -1.404 0.344 1.06 21 C 13 0.6584 0.5012 -0.5615 0.7017 -0.6786 0.2171 0.2722 0.5369 0.7985 -0.0052 -0.0023 0.0075 -0.691 -0.314 1.005 -0.247 -0.112 0.359 -0.231 -0.105 0.335 22 C 13 0.1506 0.6306 0.7613 0.8215 -0.5082 0.2584 -0.5499 -0.5866 0.5946 -0.029 -0.0258 0.0548 -3.888 -3.468 7.356 -1.387 -1.237 2.625 -1.297 -1.157 2.454 23 C 13 0.4978 0.8031 -0.3276 0.7879 -0.5766 -0.2163 0.3626 0.1504 0.9197 -0.0038 -0.0019 0.0058 -2.045 -1.037 3.083 -0.73 -0.37 1.1 -0.682 -0.346 1.028 24 H 1 -0.5304 -0.2373 0.8138 -0.5086 0.8572 -0.0815 0.6782 0.4571 0.5754 -0.0038 -0.002 0.0058 -2.019 -1.064 3.084 -0.721 -0.38 1.1 -0.674 -0.355 1.029 25 H 1 0.6178 0.5143 -0.5948 0.7098 -0.6902 0.1406 0.3383 0.5091 0.7915 -0.0044 -0.0036 0.0079 -2.331 -1.894 4.225 -0.832 -0.676 1.508 -0.777 -0.632 1.409 26 H 1 0.5692 0.2599 0.78 -0.6229 0.7556 0.2028 0.5366 0.6013 -0.592 -0.0261 -0.0229 0.0491 -3.503 -3.079 6.582 -1.25 -1.099 2.349 -1.168 -1.027 2.196 27 C 13 0.7642 0.5772 -0.288 -0.6424 0.7209 -0.2599 0.0576 0.3836 0.9217 -0.0039 -0.0019 0.0058 -2.086 -1.001 3.087 -0.744 -0.357 1.102 -0.696 -0.334 1.03 28 H 1 -0.1977 -0.576 0.7932 0.9206 -0.3872 -0.0516 0.3368 0.72 0.6068 -0.0037 -0.0021 0.0057 -1.951 -1.102 3.053 -0.696 -0.393 1.089 -0.651 -0.367 1.018 29 H 1 0.4023 0.679 -0.6141 0.7994 -0.5874 -0.1257 0.4461 0.4403 0.7792 -0.0044 -0.0036 0.008 -2.371 -1.909 4.28 -0.846 -0.681 1.527 -0.791 -0.637 1.428 30 H 1 0.5115 0.3149 0.7995 -0.6608 0.7389 0.1318 0.5492 0.5957 -0.5861 -0.0153 -0.0141 0.0295 -2.059 -1.898 3.957 -0.735 -0.677 1.412 -0.687 -0.633 1.32 31 C 13 -0.5844 0.7755 0.2391 0.5477 0.5943 -0.5889 0.5987 0.2132 0.7721 -0.0028 -0.0016 0.0045 -1.509 -0.868 2.376 -0.538 -0.31 0.848 -0.503 -0.289 0.793 32 H 1 0.3409 0.4828 0.8067 0.7721 -0.6333 0.0527 0.5363 0.6049 -0.5886 -0.0181 -0.0169 0.0349 -2.423 -2.261 4.684 -0.865 -0.807 1.671 -0.808 -0.754 1.562 33 C 13 0.7929 -0.5017 0.3457 0.6004 0.5466 -0.5837 0.1039 0.6704 0.7347 -0.0026 -0.0016 0.0042 -1.376 -0.869 2.245 -0.491 -0.31 0.801 -0.459 -0.29 0.749 34 H 1 -0.147 0.7554 0.6385 0.5446 0.6007 -0.5853 0.8257 -0.2617 0.4997 -0.0026 -0.001 0.0036 -1.406 -0.527 1.933 -0.502 -0.188 0.69 -0.469 -0.176 0.645 35 H 1 PT9921.100S 2025-06-24T17:26:10.000 -19.30018 -19.23690 -14.49433 -14.49302 -10.41796 -10.34417 -10.33878 -10.33446 -10.33307 -10.33014 -10.31866 -10.30747 -10.30541 -10.30129 -10.29974 -10.29607 -10.29534 -6.79821 -1.21872 -1.14180 -1.12379 -1.04021 -0.96049 -0.90295 -0.87350 -0.85802 -0.84439 -0.82401 -0.78810 -0.74186 -0.72558 -0.70945 -0.68689 -0.65825 -0.62449 -0.61644 -0.60429 -0.59527 -0.59246 -0.57804 -0.57316 -0.54872 -0.54420 -0.53919 -0.53679 -0.53642 -0.53341 -0.51423 -0.49607 -0.49063 -0.48764 -0.48306 -0.46497 -0.45675 -0.44610 -0.44052 -0.44016 -0.42802 -0.39783 -0.39256 -0.39022 -0.37025 -0.36762 -0.33547 -0.32172 -0.21264 0.01503 0.04743 0.06351 0.10307 0.11129 0.11587 0.12394 0.13456 0.14406 0.14938 0.15172 0.15793 0.16212 0.16959 0.17248 0.17485 0.18293 0.18574 0.18960 0.19087 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1.80916 1.83077 1.83680 1.84978 1.85701 1.86811 1.88188 1.89367 1.91386 1.92485 1.93425 1.94438 1.95185 1.96713 1.98008 1.98215 1.99151 1.99517 2.00077 2.02027 2.02915 2.04517 2.06132 2.06893 2.07327 2.08627 2.09012 2.09471 2.10710 2.11335 2.12341 2.12850 2.14201 2.15050 2.15877 2.16865 2.19287 2.20097 2.21016 2.21991 2.22358 2.25094 2.26790 2.28083 2.28876 2.30279 2.31797 2.32146 2.33677 2.34093 2.36073 2.37717 2.39412 2.42151 2.43076 2.43305 2.44635 2.46029 2.46782 2.47999 2.49485 2.50085 2.50761 2.51862 2.52777 2.53871 2.54606 2.55510 2.56673 2.57275 2.60404 2.62806 2.63963 2.65101 2.65595 2.67310 2.67640 2.68620 2.69598 2.70873 2.71108 2.72050 2.72589 2.73234 2.74950 2.75625 2.77116 2.79134 2.80069 2.80629 2.81134 2.81772 2.82504 2.83167 2.84366 2.85916 2.86651 2.87054 2.87484 2.88618 2.89292 2.89347 2.90671 2.91063 2.91692 2.92508 2.93295 2.94287 2.94644 2.94838 2.95769 2.96900 2.97554 2.99311 2.99858 3.00021 3.01628 3.01779 3.02970 3.03673 3.03962 3.04599 3.05616 3.06253 3.06568 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 NSF 2025-06-24T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-791.0383291 S2=0.758697 S2-1=0. S2A=0.750054 RMSD=5.661e-09 Dipole=0.1445904,-0.934757,1.1744634 Quadrupole=-2.924649,6.2146972,-3.2900482,-0.4850717,-0.5944856,2.1756186 PG=C01 [X(C13H18B1N2O2)] 0 -2.0108683049 0.4685718279 -3.1295687907 0 -2.2692223273 -0.4903552832 -3.8200074968 0 -1.8427874626 1.5481360268 -3.646367808 0 1.2209485343 -1.2131595784 -1.3059835947 0 1.3838639926 -1.913622046 -0.4836164129 0 0.9300941246 -1.6144904203 -2.2798028393 0 1.3577244287 0.10065637 -1.1273899799 0 1.1786659176 0.8089422561 -1.9396075792 0 1.7125041181 0.7340659848 0.166949694 0 1.993690733 -0.1495194228 1.1258892384 0 1.7394532032 1.9300099681 0.3397432919 0 2.332321105 0.3808302346 2.3953203329 0 1.5137587432 1.0000054672 2.7868654944 0 2.4991448455 -0.4802881285 3.0517237446 0 3.2436547925 0.9932923459 2.3315165285 0 -1.8937393734 0.3142242097 -1.6350438956 0 -1.5778530661 1.2936848803 -0.7050409291 0 -2.0464293419 -0.8520027556 -0.8956659663 0 -1.5265600767 0.7582518931 0.5618109557 0 -1.283791919 2.6791866746 -0.986103789 0 -1.8137673252 -0.6119209933 0.4391279403 0 -2.3534371447 -2.1561558638 -1.4221540757 0 -1.2516587007 1.3330732116 1.7991266536 0 -2.0017610381 3.3341852353 -0.4685264047 0 -0.2625585314 2.9168124555 -0.6504696153 0 -1.3630290261 2.8496173784 -2.063934653 0 -1.8187164046 -1.4531145303 1.5480804067 0 -1.4870474721 -2.831157875 -1.3280871214 0 -3.20346375 -2.5943840125 -0.8773356413 0 -2.6194090743 -2.0645876758 -2.4797031378 0 -1.2661971688 0.4895650402 2.9138741116 0 -1.0157006288 2.3936202601 1.8903171933 0 -1.5398650745 -0.8770503841 2.7909369488 0 -2.0309637791 -2.5189818483 1.4533203479 0 -1.0570445459 0.9072116498 3.9009478955 0 -1.5380778121 -1.5071186421 3.6824938024