Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 44 44 86 87 445 (5D, 7F) def2SVP 126 126 C1[X(C21H19BNO2)] C1[X(C21H19BNO2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 309.04119999999983 0 2 AuxInfo=1/0/N:36,2,20,23,16,18,1,3,17,19,41,43,31,29,5,4,14,15,12,13,33,28,11,35,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.1/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4CHC3HC3OO1CHHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s28;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;s12s16;s41;s13s18;s43;/rC:-.2912,-3.6517,-1.4363;-1.5154,-4.2301,-1.1125;-2.4315,-3.4979,-.3591;-2.0975,-2.2158,.049;-.0159,-2.3633,-1.0008;.4566,-4.1877,-2.0211;-1.754,-5.2434,-1.4421;-3.4012,-3.9118,-.082;-2.7602,-1.5768,.6437;.9188,-1.8366,-1.2239;-.913,-1.6698,-.2779;-1.7628,.7802,.4629;.4,.6331,-.7146;-1.4335,2.0235,-.1275;-.1412,1.9345,-.8329;-3.7621,1.6099,1.2118;-2.3144,3.0918,-.008;2.1708,1.1963,-2.0549;.5412,2.895,-1.5698;-3.5077,2.8743,.6842;-4.7005,1.4175,1.7433;-2.0929,4.07,-.4436;1.7326,2.5123,-2.1898;3.089,.8693,-2.555;.1611,3.915,-1.6745;-4.2396,3.6745,.8085;2.3105,3.222,-2.7846;-.5159,-.2391,.2967;.2158,-.488,1.7739;-.5346,-.963,2.4283;1.4271,-1.309,1.6664;1.3709,-2.4008,1.6745;2.7519,-.792,1.3804;2.8129,.5546,1.4419;3.7197,-1.4784,1.1189;4.0419,1.135,1.0677;4.3036,.8626,.0338;3.9082,2.2206,1.1444;4.8578,.8054,1.7288;.4513,.5087,2.1752;-2.9114,.5827,1.1147;-3.0876,-.3899,1.5246;1.528,.2746,-1.3317;1.857,-.7366,-1.2124; /usr/local/CompChem/Gaussian/g16/g16 Output=24_COOMe_p.log chk=24_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 1 12 1 12 16 16 12 1 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 1 0 1 0 0 0 0 1 1 1 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 29 29 31 31 33 33 34 36 36 36 41 43 2 5 6 3 7 4 8 9 11 10 11 28 14 28 41 15 28 43 15 17 19 20 21 41 20 22 23 24 43 23 25 26 27 29 30 31 40 32 33 34 35 36 37 38 39 42 44 1.3922 1.3876 1.0901 1.3938 1.092 1.3863 1.0902 1.0959 1.3446 1.0958 1.3448 1.5921 1.4152 1.619 1.3354 1.4144 1.6194 1.3348 1.475 1.3898 1.3897 1.3935 1.0955 1.3372 1.3966 1.0935 1.3936 1.0955 1.3363 1.3965 1.0935 1.0916 1.0916 1.6671 1.1032 1.4673 1.0999 1.0933 1.4506 1.3494 1.2151 1.4097 1.1007 1.0965 1.1007 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 28 28 28 30 30 31 29 29 32 31 31 34 33 34 34 34 37 37 38 12 12 16 13 13 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 33 33 33 34 36 36 36 36 36 36 41 41 41 43 43 43 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 41 41 28 43 43 15 17 17 14 19 19 21 41 41 20 22 22 24 43 43 23 25 25 17 26 26 19 27 27 12 13 29 13 29 29 30 31 40 31 40 40 32 33 33 34 35 35 36 37 38 39 38 39 39 16 42 42 18 44 44 119.1572 121.5824 119.2603 119.0387 120.4928 120.4684 119.1195 121.5015 119.3787 123.5911 121.0765 115.3314 123.4788 121.0107 115.505 120.5946 119.7949 119.4087 109.3338 122.2586 128.2731 109.3527 122.1283 128.4635 110.5115 119.4693 130.0021 110.5327 119.5004 129.9492 119.96 123.6019 116.4379 117.676 121.6682 120.6543 120.0794 123.5391 116.3814 117.7021 121.6554 120.6398 119.0092 119.9767 121.0125 118.9532 120.0134 121.0275 114.2489 113.5578 107.1619 99.2421 109.9396 112.6792 106.9416 112.3908 106.3751 111.349 108.6282 110.9162 121.0501 124.6773 113.854 112.8323 124.6489 122.5174 115.9875 110.7766 106.4262 111.3192 109.8588 108.2889 110.1704 117.966 117.5843 124.4497 118.124 117.5189 124.3571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 41 41 14 14 14 41 41 41 14 14 28 28 28 28 43 43 15 15 15 43 43 43 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 41 41 20 20 21 21 14 14 22 22 24 24 43 43 23 23 24 24 15 15 25 25 11 11 11 12 12 12 13 13 13 28 28 30 30 40 40 29 29 32 32 31 35 33 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 33 33 34 34 34 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 41 41 41 41 15 15 15 15 28 28 28 28 28 28 43 43 43 43 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 41 41 41 41 20 20 20 20 23 23 23 23 43 43 43 43 23 23 23 23 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 34 34 36 36 36 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 29 12 13 29 15 17 15 17 11 13 29 11 13 29 16 42 16 42 14 19 14 19 11 12 29 11 12 29 18 44 18 44 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 42 12 42 16 26 16 26 19 27 19 27 13 44 13 44 18 27 18 27 30 31 40 30 31 40 30 31 40 32 33 32 33 32 33 34 35 34 35 36 36 37 38 39 0.0131 -179.8677 179.8405 -0.0403 -179.3051 -0.2008 0.8634 179.9677 -0.1338 -179.9381 179.7471 -0.0572 -179.9187 0.4501 -0.1101 -179.7413 -0.6449 -175.4531 179.695 4.8868 0.518 175.3461 179.6903 -5.4816 -34.5339 -147.3991 87.5098 150.596 37.7309 -87.3602 6.6517 -174.7054 -177.2423 1.4005 -130.6929 -9.5342 108.7981 53.5022 174.6609 -67.0068 -0.563 179.4544 174.7549 -5.2277 -6.4576 174.9228 176.0391 -2.5805 131.1231 9.4627 -106.7986 -51.5773 -173.2377 70.5009 1.6121 -178.4018 -175.3791 4.6071 -0.1245 178.3083 -178.582 -0.1492 -0.9013 179.5481 177.4392 -2.1113 1.332 -179.2697 -176.9816 2.4166 -179.0031 0.5443 1.1988 -179.2538 -0.748 179.2333 179.4473 -0.5713 -0.3101 -179.8526 179.2453 -0.2973 178.4024 -0.7238 -1.699 179.1747 0.5393 -179.4458 -179.5588 0.4561 0.6672 179.7842 -178.7375 0.3796 -62.041 60.4448 -177.9883 62.6594 -174.8548 -53.2879 172.3393 -65.175 56.3919 -85.4114 86.6977 34.5493 -153.3416 155.6496 -32.2412 10.5251 -169.8876 -176.8637 2.7237 -174.9602 5.4424 58.8778 178.2606 -61.6766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 470 A 445 A 758 470 2129.2100632069 44 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 18 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00250 0.00618 0.00902 0.01164 0.01349 0.01468 0.01550 0.01681 0.01740 0.01757 0.01879 0.02067 0.02146 0.02158 0.02174 0.02186 0.02188 0.02207 0.02215 0.02226 0.02227 0.02233 0.02280 0.02309 0.02341 0.02433 0.02534 0.02573 0.02661 0.02732 0.02841 0.02951 0.03160 0.03964 0.04809 0.05709 0.06962 0.08224 0.08991 0.09692 0.10238 0.10670 0.12955 0.14777 0.15663 0.15770 0.15952 0.15981 0.15995 0.15999 0.16000 0.16000 0.16001 0.16002 0.16015 0.16022 0.16047 0.16078 0.16115 0.16242 0.16587 0.18363 0.19759 0.21422 0.21879 0.21973 0.22035 0.22135 0.22261 0.22482 0.22528 0.22974 0.23648 0.23847 0.24733 0.24850 0.25174 0.25392 0.25568 0.29517 0.33278 0.33329 0.33542 0.33602 0.33681 0.33730 0.34072 0.34176 0.34184 0.34414 0.34418 0.34424 0.34588 0.34627 0.34634 0.34788 0.34799 0.35155 0.35448 0.37092 0.37343 0.37599 0.38761 0.39668 0.40188 0.42089 0.43361 0.43769 0.44167 0.44338 0.45000 0.45286 0.46632 0.46809 0.46969 0.47554 0.51039 0.54478 0.54909 0.55392 0.55744 0.56230 0.57578 0.59680 0.97276 -1.88534280e-09 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.63167 2.61861 2.06000 2.62891 2.06303 2.62304 2.06018 2.05959 2.53441 2.05757 2.54057 3.09871 2.66475 3.06211 2.63702 2.67002 3.08046 2.63822 2.79804 2.63566 2.63529 2.63621 2.06506 2.64432 2.63865 2.06562 2.63496 2.06540 2.64360 2.63668 2.06573 2.06479 2.06469 3.14667 2.08447 2.77048 2.08047 2.06640 2.74217 2.53821 2.30242 2.66880 2.08006 2.07083 2.07849 2.07127 2.06854 2.07756 2.12450 2.08112 2.06954 2.10633 2.10731 2.07925 2.12229 2.08163 2.13043 2.13024 2.02246 2.11760 2.13193 2.03364 2.07779 2.12583 2.07941 1.90596 2.06817 2.30674 1.89535 2.05704 2.33079 1.93458 2.11518 2.23307 1.94054 2.12218 2.22039 2.09203 2.09431 2.09679 2.08268 2.10829 2.09218 2.09297 2.09891 2.09130 2.08361 2.10639 2.09318 2.09922 2.09257 2.09133 2.09385 2.09523 2.09411 1.94395 1.88787 1.88891 1.74823 1.93311 2.05880 1.87599 2.01075 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-0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00003 0.00003 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00014 -0.00015 -0.00016 -0.00015 -0.00016 -0.00017 -0.00016 -0.00016 -0.00017 0.00008 0.00004 0.00011 0.00007 0.00010 0.00005 0.00011 0.00012 0.00007 0.00008 -0.00003 -0.00003 0.00034 0.00032 0.00033 2.63166 2.61862 2.06000 2.62891 2.06303 2.62304 2.06018 2.05960 2.53441 2.05757 2.54057 3.09875 2.66475 3.06210 2.63701 2.67002 3.08047 2.63821 2.79803 2.63567 2.63529 2.63621 2.06506 2.64431 2.63865 2.06562 2.63496 2.06540 2.64359 2.63668 2.06573 2.06479 2.06469 3.14665 2.08447 2.77050 2.08047 2.06640 2.74217 2.53820 2.30243 2.66881 2.08006 2.07083 2.07849 2.07127 2.06853 2.07756 2.12450 2.08112 2.06954 2.10633 2.10730 2.07925 2.12229 2.08163 2.13042 2.13024 2.02247 2.11760 2.13193 2.03365 2.07780 2.12585 2.07939 1.90596 2.06817 2.30675 1.89533 2.05704 2.33081 1.93458 2.11518 2.23306 1.94055 2.12218 2.22039 2.09203 2.09432 2.09679 2.08268 2.10829 2.09218 2.09297 2.09891 2.09130 2.08361 2.10639 2.09318 2.09922 2.09257 2.09133 2.09384 2.09523 2.09411 1.94394 1.88789 1.88892 1.74825 1.93311 2.05878 1.87603 2.01073 1.81319 1.93193 1.89414 1.93129 2.11434 2.16947 1.98711 1.97397 2.16542 2.14340 2.03558 1.93144 1.85554 1.94096 1.91210 1.89702 1.92667 2.10642 2.09941 2.07732 2.11078 2.11591 2.05633 0.00036 3.13771 -3.13633 0.00102 -3.14055 0.00714 -0.00374 -3.13923 -0.00302 3.13411 -3.14037 -0.00324 3.12829 -0.00156 -0.00895 -3.13880 0.00886 3.13134 -3.12168 0.00080 -0.01170 -3.13470 3.13571 0.01271 -0.16316 -2.06812 1.96583 2.95931 1.05435 -1.19489 0.01256 -3.10238 3.08993 -0.02501 -1.99961 -0.00593 2.18037 1.21815 -3.07136 -0.88506 0.02948 -3.10380 3.08921 -0.04407 0.01046 3.14027 -3.13341 -0.00360 2.03318 -0.00286 -2.10057 -1.10564 3.14151 1.04380 0.00127 3.12325 3.13989 -0.02132 -0.01499 3.13920 3.09769 -0.03130 0.00399 3.13710 -3.10602 0.02709 0.00387 -3.13716 3.13166 -0.00936 3.12285 -0.00623 -0.00849 -3.13757 -0.01320 3.12019 3.13867 -0.01113 0.01295 -3.14114 -3.12024 0.00886 -3.13764 0.00254 -0.00051 3.13967 0.00073 -3.12190 3.13787 0.01524 -0.00175 3.14125 3.13927 -0.00091 -1.11930 1.04318 -3.12473 1.01632 -3.10439 -0.98911 3.01497 -1.10574 1.00954 -1.57253 1.39094 0.56020 -2.75951 2.66080 -0.65891 0.36999 -2.74208 -2.93818 0.23293 -3.03352 0.07897 1.11967 -3.08850 -0.99065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001423 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.816182e-09 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 29 29 31 31 33 33 34 36 36 36 41 43 2 5 6 3 7 4 8 9 11 10 11 28 14 28 41 15 28 43 15 17 19 20 21 41 20 22 23 24 43 23 25 26 27 29 30 31 40 32 33 34 35 36 37 38 39 42 44 1.3926 1.3857 1.0901 1.3912 1.0917 1.3881 1.0902 1.0899 1.3412 1.0888 1.3444 1.6398 1.4101 1.6204 1.3954 1.4129 1.6301 1.3961 1.4807 1.3947 1.3945 1.395 1.0928 1.3993 1.3963 1.0931 1.3944 1.093 1.3989 1.3953 1.0931 1.0926 1.0926 1.6651 1.1031 1.4661 1.1009 1.0935 1.4511 1.3432 1.2184 1.4123 1.1007 1.0958 1.0999 1.0961 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 28 28 28 30 30 31 29 29 32 31 31 34 33 34 34 34 37 37 38 12 12 16 13 13 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 33 33 33 34 36 36 36 36 36 36 41 41 41 43 43 43 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 41 41 28 43 43 15 17 17 14 19 19 21 41 41 20 22 22 24 43 43 23 25 25 17 26 26 19 27 27 12 13 29 13 29 29 30 31 40 31 40 40 32 33 33 34 35 35 36 37 38 39 38 39 39 16 42 42 18 44 44 119.0355 121.7246 119.2393 118.576 120.6837 120.7398 119.1324 121.5983 119.2688 122.0645 122.0538 115.8785 121.3296 122.1507 116.5189 119.0486 121.8011 119.1414 109.2037 118.4972 132.1667 108.5955 117.8597 133.5446 110.8433 121.1907 127.9454 111.1848 121.5921 127.2192 119.8647 119.9954 120.1373 119.3288 120.7963 119.8732 119.9184 120.2584 119.8227 119.3823 120.6871 119.9306 120.2766 119.8953 119.8242 119.9686 120.0478 119.9836 111.38 108.1669 108.2267 100.1664 110.7592 117.9607 107.4861 115.2077 103.8878 110.6927 108.5267 110.6544 121.1442 124.3006 113.8528 113.0994 124.0701 122.8079 116.6301 110.664 106.3146 111.2087 109.5556 108.6907 110.3895 120.6891 120.2869 119.0223 120.9386 121.2324 117.8199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 41 41 14 14 14 41 41 41 14 14 28 28 28 28 43 43 15 15 15 43 43 43 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 41 41 20 20 21 21 14 14 22 22 24 24 43 43 23 23 24 24 15 15 25 25 11 11 11 12 12 12 13 13 13 28 28 30 30 40 40 29 29 32 32 31 35 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 33 33 34 34 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 41 41 41 41 15 15 15 15 28 28 28 28 28 28 43 43 43 43 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 41 41 41 41 20 20 20 20 23 23 23 23 43 43 43 43 23 23 23 23 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 34 34 36 36 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 29 12 13 29 15 17 15 17 11 13 29 11 13 29 16 42 16 42 14 19 14 19 11 12 29 11 12 29 18 44 18 44 13 19 13 19 20 22 20 22 23 25 23 25 17 26 17 26 12 42 12 42 16 26 16 26 19 27 19 27 13 44 13 44 18 27 18 27 30 31 40 30 31 40 30 31 40 32 33 32 33 32 33 34 35 34 35 36 36 37 38 0.0211 179.7778 -179.6979 0.0588 -179.941 0.4092 -0.2149 -179.8647 -0.1737 179.5713 -179.9303 -0.1852 179.2379 -0.0893 -0.5132 -179.8404 0.5078 179.4124 -178.8585 0.0462 -0.671 -179.6052 179.6633 0.7291 -9.3428 -118.4879 112.6397 169.5609 60.4158 -68.4566 0.7214 -177.7525 177.0416 -1.4323 -114.5696 -0.3413 124.9258 69.7948 -175.977 -50.7099 1.6878 -177.8371 176.9974 -2.5275 0.5994 179.925 -179.5308 -0.2052 116.4933 -0.1631 -120.3535 -63.3478 179.9958 59.8054 0.0731 178.9506 179.9028 -1.2197 -0.86 179.8614 177.4845 -1.7941 0.229 179.7439 -177.9624 1.5525 0.2201 -179.7474 179.4304 -0.537 178.9263 -0.3581 -0.4861 -179.7704 -0.7555 178.7753 179.8338 -0.6354 0.7411 -179.9741 -178.7783 0.5065 -179.7724 0.1466 -0.0288 179.8901 0.0412 -178.8736 179.785 0.8702 -0.0996 179.9814 179.8681 -0.051 -64.1229 59.7783 -179.0247 58.2397 -177.8591 -56.6621 172.7539 -63.3448 57.8522 -90.1044 79.6924 32.0909 -158.1124 152.4471 -37.7561 21.1922 -157.1164 -168.3496 13.3418 -173.8064 4.5266 64.1332 -176.9763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410026375 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 0 0 0 0 0 0 0 0 309.04119999999983 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.04119999999983 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0.2587922 0.2179236 0.1633943 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= 468 468 468 468 468 MxSgAt= 44 MxSgA2= 44. 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= 469 469 469 469 469 MxSgAt= 44 MxSgA2= 44. 1 0.7580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C H H H H H N C C C C C C C C C H H C H H H H B C H C H C O O C H H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 1 13 1 13 17 17 13 1 1 1 1 13 1 13 1 -0.00068 0.00155 -0.00081 0.00116 0.00373 0.00001 -0.00014 0.00000 -0.00011 0.00037 -0.00744 0.00127 -0.00469 0.00148 0.00030 -0.00071 -0.00061 -0.00023 -0.00052 0.00109 0.00004 0.00006 0.00052 0.00001 0.00001 -0.00009 -0.00003 0.05048 -0.02670 0.00779 0.14302 -0.01110 -0.04962 -0.00010 0.05994 -0.00192 0.00104 0.00002 0.00099 0.00641 0.00064 -0.00002 0.00059 0.00004 -0.76191 1.73723 -0.90993 1.30100 4.18845 0.04401 -0.62305 0.01589 -0.48822 1.65766 -2.40349 1.43283 -5.26743 1.66941 0.34163 -0.80016 -0.68683 -0.25848 -0.57952 1.22193 0.19369 0.28998 0.58252 0.03501 0.03749 -0.39775 -0.13846 72.40258 -30.01373 34.81474 160.78010 -49.62581 -55.78014 0.06241 -36.33487 -2.15928 4.66384 0.06932 4.42114 28.66548 0.71835 -0.08794 0.65835 0.18716 -0.27187 0.61989 -0.32469 0.46423 1.49454 0.01570 -0.22232 0.00567 -0.17421 0.59149 -0.85763 0.51127 -1.87955 0.59569 0.12190 -0.28552 -0.24508 -0.09223 -0.20679 0.43601 0.06911 0.10347 0.20786 0.01249 0.01338 -0.14193 -0.04940 25.83504 -10.70965 12.42276 57.37034 -17.70772 -19.90374 0.02227 -12.96519 -0.77049 1.66417 0.02474 1.57757 10.22856 0.25633 -0.03138 0.23491 0.06678 -0.25414 0.57948 -0.30352 0.43397 1.39712 0.01468 -0.20783 0.00530 -0.16285 0.55294 -0.80172 0.47794 -1.75702 0.55686 0.11396 -0.26691 -0.22910 -0.08622 -0.19331 0.40759 0.06461 0.09673 0.19431 0.01168 0.01250 -0.13268 -0.04618 24.15090 -10.01150 11.61295 53.63047 -16.55339 -18.60625 0.02082 -12.12001 -0.72026 1.55569 0.02312 1.47473 9.56177 0.23962 -0.02933 0.21960 0.06243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.000566 -0.001970 0.001059 -0.000158 -0.004647 -0.000793 -0.000512 0.000721 0.002990 -0.002936 0.003344 0.000911 -0.001602 -0.001509 -0.000686 0.001589 0.000842 -0.001154 -0.000640 -0.001089 0.000666 -0.000023 -0.001005 -0.000772 -0.000468 0.000226 -0.000507 -0.005475 -0.012280 0.011318 -0.392239 -0.052671 0.031248 -0.037307 -0.253231 -0.000893 0.000188 -0.000331 0.001828 -0.003650 0.000173 0.002648 -0.004195 -0.004310 0.001060 -0.003012 -0.000251 -0.003403 -0.002239 0.000214 0.000876 -0.000095 -0.001372 -0.005678 0.000614 0.005425 0.000223 0.000827 0.000048 0.001044 0.001619 0.000576 0.001166 -0.002354 -0.000103 0.000455 -0.000876 -0.000419 0.000594 0.000206 0.000276 -0.028073 -0.027629 -0.006209 -0.424109 0.057645 0.001331 -0.045900 -0.335774 0.001677 0.001073 0.002093 0.000880 0.010455 -0.002412 -0.001386 0.000162 -0.004902 -0.000494 0.004982 -0.000808 0.003562 0.006886 0.000579 -0.000364 -0.000627 -0.001618 0.008614 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-0.274 -0.167 0.441 2 C 13 -0.1353 -0.6805 0.7202 0.657 0.4824 0.5793 0.7416 -0.5516 -0.3818 -0.0019 -6.0E-4 0.0025 -0.249 -0.082 0.331 -0.089 -0.029 0.118 -0.083 -0.027 0.11 3 C 13 0.5447 0.6565 0.5217 -0.6308 0.7307 -0.2609 -0.5525 -0.187 0.8122 -0.0058 -0.0022 0.008 -0.774 -0.301 1.075 -0.276 -0.107 0.384 -0.258 -0.1 0.359 4 C 13 0.8449 0.3907 0.3655 -0.4204 0.9073 0.002 -0.3309 -0.1554 0.9308 -0.0075 -0.0016 0.0091 -1.008 -0.214 1.222 -0.36 -0.076 0.436 -0.336 -0.071 0.408 5 C 13 0.1747 0.7584 -0.628 0.9546 0.0258 0.2967 -0.2412 0.6513 0.7195 -0.0013 -0.001 0.0023 -0.7 -0.519 1.218 -0.25 -0.185 0.435 -0.233 -0.173 0.406 6 H 1 0.7974 0.149 0.5848 -0.3884 -0.6149 0.6863 -0.4619 0.7744 0.4325 -0.0013 -6.0E-4 0.0019 -0.691 -0.307 0.999 -0.247 -0.11 0.356 -0.231 -0.103 0.333 7 H 1 0.0432 -0.3623 0.9311 0.5859 0.764 0.2701 0.8092 -0.5339 -0.2453 -8.0E-4 -7.0E-4 0.0015 -0.409 -0.379 0.788 -0.146 -0.135 0.281 -0.136 -0.127 0.263 8 H 1 0.0963 -0.4604 0.8825 0.1708 0.8811 0.4411 0.9806 -0.1083 -0.1635 -0.0019 -0.0013 0.0032 -0.992 -0.697 1.69 -0.354 -0.249 0.603 -0.331 -0.233 0.564 9 H 1 0.0624 0.981 -0.1838 0.9601 -0.0087 0.2794 -0.2724 0.1939 0.9424 -0.0063 -0.004 0.0103 -3.362 -2.127 5.489 -1.2 -0.759 1.959 -1.122 -0.709 1.831 10 H 1 0.1841 0.4439 0.877 -0.6796 0.7021 -0.2127 0.7101 0.5568 -0.4309 -0.007 -0.001 0.008 -0.271 -0.038 0.309 -0.097 -0.013 0.11 -0.09 -0.013 0.103 11 N 14 -0.4878 0.1305 0.8631 0.6331 -0.6279 0.4527 0.601 0.7673 0.2237 -0.0084 -0.0032 0.0116 -1.128 -0.426 1.554 -0.403 -0.152 0.555 -0.376 -0.142 0.518 12 C 13 -0.6529 0.7107 0.2619 0.6367 0.3278 0.6979 -0.4102 -0.6225 0.6666 -0.004 -0.0025 0.0064 -0.53 -0.33 0.86 -0.189 -0.118 0.307 -0.177 -0.11 0.287 13 C 13 0.7377 -0.2003 0.6447 0.4749 0.8328 -0.2846 -0.4799 0.5161 0.7094 -0.0048 -6.0E-4 0.0054 -0.646 -0.083 0.729 -0.231 -0.03 0.26 -0.216 -0.028 0.243 14 C 13 0.7061 0.3048 0.6392 -0.4644 0.8807 0.0931 -0.5345 -0.3626 0.7634 -0.0033 -1.0E-4 0.0034 -0.438 -0.016 0.454 -0.156 -0.006 0.162 -0.146 -0.005 0.151 15 C 13 -0.342 0.3482 0.8728 -0.5214 0.7024 -0.4845 0.7818 0.6208 0.0587 -0.0037 7.0E-4 0.003 -0.494 0.09 0.403 -0.176 0.032 0.144 -0.165 0.03 0.134 16 C 13 -0.3934 0.3559 0.8476 0.6932 -0.4907 0.5278 0.6038 0.7953 -0.0537 -0.0037 6.0E-4 0.0031 -0.493 0.082 0.411 -0.176 0.029 0.147 -0.164 0.027 0.137 17 C 13 -0.5572 0.5045 0.6595 0.7958 0.5511 0.2509 0.2369 -0.6647 0.7086 -0.0024 -0.001 0.0033 -0.319 -0.128 0.446 -0.114 -0.046 0.159 -0.106 -0.043 0.149 18 C 13 -0.5097 0.4711 0.7199 0.859 0.2306 0.4572 0.0494 0.8514 -0.5222 -0.0022 -1.0E-4 0.0023 -0.291 -0.015 0.306 -0.104 -0.005 0.109 -0.097 -0.005 0.102 19 C 13 -0.6139 0.6225 -0.4855 0.6454 0.7499 0.1453 -0.4545 0.2241 0.8621 -0.0039 -0.002 0.0059 -0.52 -0.275 0.794 -0.186 -0.098 0.283 -0.173 -0.092 0.265 20 C 13 -0.1313 0.1748 0.9758 -0.471 0.8551 -0.2166 0.8723 0.488 0.03 -6.0E-4 -4.0E-4 0.001 -0.305 -0.239 0.544 -0.109 -0.085 0.194 -0.102 -0.08 0.181 21 H 1 -0.5009 0.5316 0.683 0.6633 -0.2711 0.6975 0.556 0.8024 -0.2168 -6.0E-4 -4.0E-4 0.001 -0.307 -0.232 0.538 -0.109 -0.083 0.192 -0.102 -0.077 0.18 22 H 1 0.7507 0.5012 0.4304 -0.5345 0.8437 -0.0501 -0.3882 -0.1924 0.9013 -0.0022 -6.0E-4 0.0028 -0.301 -0.079 0.379 -0.107 -0.028 0.135 -0.1 -0.026 0.127 23 C 13 -0.0952 0.8507 0.517 0.953 0.228 -0.1996 0.2877 -0.4737 0.8324 -0.0012 -0.001 0.0022 -0.64 -0.556 1.196 -0.228 -0.199 0.427 -0.214 -0.186 0.399 24 H 1 -0.1865 0.546 0.8168 0.976 0.008 0.2175 0.1123 0.8378 -0.5344 -6.0E-4 -5.0E-4 0.0011 -0.336 -0.258 0.594 -0.12 -0.092 0.212 -0.112 -0.086 0.198 25 H 1 -0.612 0.6214 -0.4892 -0.3472 0.3447 0.8721 0.7106 0.7036 0.0047 -8.0E-4 -3.0E-4 0.0011 -0.419 -0.171 0.591 -0.15 -0.061 0.211 -0.14 -0.057 0.197 26 H 1 0.5286 0.6565 0.5381 0.8273 -0.2565 -0.4998 -0.1901 0.7093 -0.6787 -7.0E-4 -5.0E-4 0.0012 -0.384 -0.273 0.657 -0.137 -0.097 0.235 -0.128 -0.091 0.219 27 H 1 -0.2354 0.9664 0.1035 0.8233 0.1416 0.5497 -0.5165 -0.2146 0.8289 -0.0325 -0.03 0.0625 -5.564 -5.143 10.707 -1.986 -1.835 3.821 -1.856 -1.715 3.572 28 B 11 -0.5213 0.8397 -0.1523 0.7852 0.5418 0.2998 -0.3342 -0.0367 0.9418 -0.0336 -0.0137 0.0473 -4.506 -1.836 6.342 -1.608 -0.655 2.263 -1.503 -0.612 2.115 29 C 13 -0.3182 -0.2905 0.9024 -0.1062 0.9568 0.2706 0.9421 0.0098 0.3353 -0.0076 -0.0061 0.0137 -4.064 -3.245 7.309 -1.45 -1.158 2.608 -1.356 -1.082 2.438 30 H 1 0.9477 0.2769 0.1589 -0.2711 0.9608 -0.0573 -0.1686 0.0112 0.9856 -0.429 -0.4239 0.8529 -57.574 -56.88 114.454 -20.544 -20.296 40.84 -19.205 -18.973 38.178 31 C 13 0.9793 0.1029 0.1742 -0.1722 -0.0283 0.9847 -0.1063 0.9943 0.01 -0.0555 -0.0034 0.0589 -29.616 -1.814 31.43 -10.568 -0.647 11.215 -9.879 -0.605 10.484 32 H 1 -0.138 -0.0787 0.9873 0.0723 0.9934 0.0893 0.9878 -0.0837 0.1314 -0.034 0.0013 0.0327 -4.564 0.179 4.386 -1.629 0.064 1.565 -1.522 0.06 1.463 33 C 13 0.7191 0.6447 0.2592 -0.6341 0.7614 -0.1348 -0.2842 -0.0674 0.9564 -0.0564 -0.0395 0.0959 4.084 2.855 -6.939 1.457 1.019 -2.476 1.362 0.952 -2.315 34 O 17 -0.39 0.9162 -0.0922 0.8765 0.4 0.2678 -0.2823 -0.0236 0.959 -0.3371 -0.3323 0.6694 24.392 24.046 -48.438 8.704 8.58 -17.284 8.136 8.021 -16.157 35 O 17 0.8017 0.5642 0.1972 -0.2905 0.0795 0.9536 -0.5223 0.8218 -0.2276 -0.0029 -0.001 0.0039 -0.39 -0.129 0.518 -0.139 -0.046 0.185 -0.13 -0.043 0.173 36 C 13 -0.5319 0.0624 0.8445 0.6003 0.7312 0.324 -0.5973 0.6793 -0.4264 -0.0026 -0.0019 0.0045 -1.41 -0.995 2.405 -0.503 -0.355 0.858 -0.47 -0.332 0.802 37 H 1 -0.2165 -0.0149 0.9762 0.8357 0.5141 0.1932 -0.5047 0.8576 -0.0988 -0.0018 -0.0016 0.0034 -0.972 -0.853 1.825 -0.347 -0.304 0.651 -0.324 -0.285 0.609 38 H 1 0.0603 -0.0852 0.9945 0.6532 0.7568 0.0252 0.7548 -0.6481 -0.1013 -0.0028 -0.0018 0.0045 -1.486 -0.94 2.426 -0.53 -0.335 0.866 -0.496 -0.314 0.809 39 H 1 -0.3988 -0.0417 0.9161 0.8467 -0.4003 0.3504 0.3521 0.9154 0.1949 -0.0079 -0.0057 0.0136 -4.211 -3.034 7.245 -1.502 -1.083 2.585 -1.405 -1.012 2.417 40 H 1 -0.3795 0.8215 -0.4256 0.8228 0.51 0.2508 -0.4231 0.255 0.8695 -0.004 1.0E-4 0.0039 -0.534 0.009 0.524 -0.19 0.003 0.187 -0.178 0.003 0.175 41 C 13 -0.1302 0.8268 0.5473 0.0557 -0.545 0.8366 0.9899 0.1394 0.0249 -0.0016 -0.0011 0.0027 -0.866 -0.593 1.459 -0.309 -0.211 0.52 -0.289 -0.198 0.487 42 H 1 0.9369 0.3178 0.1458 -0.3496 0.8506 0.3927 8.0E-4 -0.4189 0.908 -0.0047 -3.0E-4 0.0051 -0.635 -0.047 0.681 -0.227 -0.017 0.243 -0.212 -0.016 0.227 43 C 13 -1.46108288e+00 1.86849582e+00 7.84483848e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 6 6 6 6 6 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 6 1 1 1 1 5 6 1 6 1 6 8 8 6 1 1 1 1 6 1 6 1 0.001105173 0.000077024 -0.000308247 -0.000001757 0.000072667 -0.000056567 -0.000942369 0.000207389 0.000744987 0.004028421 -0.002387597 -0.003157157 -0.005476097 -0.002087767 0.001741524 -0.000152323 -0.000245208 -0.000097849 0.000027613 0.000183747 0.000010378 -0.000022200 -0.000243531 -0.000176039 0.004148193 -0.011827000 -0.008591629 -0.011630354 -0.013126016 0.000484514 -0.000203545 -0.002193240 0.000333009 0.061345271 -0.008043326 -0.028847263 -0.058170329 0.000375402 0.036215644 -0.002395522 -0.005760811 0.002785651 0.003463398 -0.006358004 0.000242585 -0.061830816 0.036575690 0.019208893 -0.000756385 0.002758043 -0.000347164 0.052348542 0.028534533 -0.043889905 0.000586768 0.003025706 -0.001073899 0.001752821 -0.001634788 -0.001000300 -0.002479816 0.006645970 -0.000483781 0.000115175 -0.000181724 0.000064896 -0.002040920 -0.001111728 0.001154124 0.001660080 0.006344949 -0.002702520 -0.000045494 -0.000149702 0.000084060 0.000174871 0.000070989 -0.000269912 -0.000338964 0.000152648 -0.000038885 -0.000312998 0.017107719 -0.004076777 0.001891849 -0.003093611 0.001609913 0.000573632 -0.001013868 0.001139040 -0.001742499 0.000318368 0.000247451 0.000241096 -0.000312307 0.000132825 -0.001568045 0.004081595 0.004233830 0.000174804 -0.003031136 0.000502129 0.001508711 -0.002013860 -0.002495942 0.000862357 0.001007463 0.000173798 -0.000158379 0.000442928 -0.000096220 -0.000155481 -0.000333496 -0.000336998 -0.000160194 -0.000100360 0.000123872 -0.000697452 0.000084887 -0.001349172 0.004285924 -0.018153071 0.006915170 -0.012934351 -0.003218002 0.017280004 0.001261474 -0.019005638 0.006373989 0.022660116 -0.002441927 -0.002406059 0.061830816 0.013317396 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7579 0.7578 0.7578 0.7578 0.7578 0.7577 0.7577 0.7577 0.7577 0.7576 0.7576 0.7576 0.7576 0.7576 0.7576 0.7576 open 1 1 1 -1040.65591805184 -1040.65591849751 -0.000000445674 -1040.65591852676 -0.000000029243 -1040.65591852854 -0.000000001779 -1040.65591852957 -0.000000001035 -1040.65591852962 -0.000000000048 -1040.65591852964 -0.000000000016 -1040.65591853 7 0.7576 1.029506079191e+03 -6.620179278963e+03 2.447455463490e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410546 LenY= 1572189176 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. 0.7576 (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 37 38 39 40 41 42 43 44 C C C C C H H H H H N C C C C C C C C C H H C H H H H B C H C H C O O C H H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 1 13 1 13 17 17 13 1 1 1 1 13 1 13 1 0.00018 0.00137 -0.00055 0.00167 0.00909 0.00004 -0.00006 0.00001 -0.00009 0.00010 -0.00717 0.00186 -0.00526 0.00180 0.00095 -0.00036 -0.00012 -0.00066 -0.00068 0.00057 0.00001 0.00006 0.00069 0.00002 0.00002 -0.00005 -0.00006 0.05214 -0.02487 0.00669 0.14517 -0.01111 -0.04849 0.00130 0.05840 -0.00131 0.00102 0.00001 0.00087 0.00906 0.00031 0.00004 0.00012 -0.00003 0.20119 1.54057 -0.61902 1.87529 10.21678 0.16071 -0.28713 0.02453 -0.39994 0.42631 -2.31815 2.08897 -5.91231 2.02852 1.06679 -0.40397 -0.13467 -0.74145 -0.76173 0.64307 0.06603 0.24675 0.77455 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0.19982 0.20462 0.21232 0.21298 0.21607 0.22192 0.22423 0.22916 0.24612 0.25475 0.25796 0.26602 0.26898 0.28319 0.29017 0.29268 0.29950 0.31169 0.32552 0.33341 0.33719 0.34501 0.35197 0.35975 0.36383 0.37260 0.38075 0.39271 0.39882 0.40251 0.40481 0.41254 0.41786 0.43672 0.43893 0.44377 0.45773 0.46611 0.47231 0.47912 0.48489 0.48727 0.49183 0.50285 0.50452 0.51260 0.52150 0.52282 0.52874 0.53770 0.54298 0.54904 0.55720 0.56411 0.56714 0.57271 0.57444 0.58290 0.58543 0.59000 0.59397 0.59689 0.60339 0.60593 0.61319 0.61891 0.63510 0.64034 0.64698 0.65470 0.65953 0.67333 0.68480 0.69057 0.69658 0.70044 0.70790 0.71221 0.72357 0.73083 0.73585 0.73943 0.74268 0.74685 0.75028 0.75129 0.75307 0.75490 0.76005 0.76233 0.76951 0.77322 0.77746 0.78249 0.79202 0.79444 0.79727 0.80474 0.81082 0.81372 0.82039 0.82673 0.83324 0.83598 0.83684 0.83804 0.84395 0.85196 0.85501 0.87062 0.87557 0.88120 0.88848 0.89391 0.90994 0.91554 0.92256 0.92553 0.93549 0.94395 0.95632 0.95954 0.98228 1.00707 1.00748 1.01515 1.02111 1.03370 1.04719 1.06037 1.07621 1.08407 1.09770 1.10341 1.12373 1.13654 1.16972 1.17635 1.19373 1.20186 1.20821 1.21241 1.21882 1.24086 1.25480 1.26324 1.28000 1.29150 1.29603 1.30183 1.31432 1.31615 1.32176 1.32866 1.34614 1.35051 1.35693 1.36058 1.36443 1.37219 1.38135 1.39056 1.39460 1.41056 1.41421 1.42111 1.44369 1.45923 1.46720 1.47052 1.48306 1.50054 1.51226 1.51647 1.53616 1.56221 1.58345 1.61415 1.62697 1.63669 1.65933 1.68082 1.69309 1.70038 1.70400 1.70950 1.71557 1.74350 1.75480 1.76063 1.76988 1.78255 1.78846 1.79278 1.80223 1.81051 1.81299 1.81650 1.81918 1.82131 1.82817 1.83331 1.83531 1.84176 1.85042 1.85310 1.86506 1.87183 1.87573 1.88059 1.88578 1.88876 1.90028 1.90106 1.91360 1.92289 1.94125 1.94284 1.94889 1.95928 1.97288 1.97992 1.98193 1.99822 2.00310 2.00707 2.01860 2.02853 2.04037 2.04293 2.04728 2.05405 2.05583 2.06665 2.07031 2.07723 2.08965 2.09099 2.10927 2.11380 2.12332 2.13129 2.14178 2.15336 2.16563 2.17477 2.18229 2.19194 2.20578 2.20794 2.23098 2.23839 2.25396 2.26322 2.26595 2.27269 2.28187 2.29565 2.30662 2.32452 2.34335 2.34871 2.35405 2.36046 2.37405 2.38023 2.39805 2.40091 2.41310 2.41861 2.42471 2.43218 2.43764 2.44106 2.46054 2.46811 2.47697 2.48908 2.49930 2.50581 2.52290 2.52998 2.55175 2.57527 2.60500 2.64352 2.65867 2.67086 2.67969 2.69339 2.69887 2.70866 2.72549 2.73532 2.74441 2.74896 2.76180 2.76734 2.77135 2.77415 2.78467 2.78752 2.79601 2.80489 2.82647 2.83016 2.84132 2.84613 2.86554 2.91112 2.93204 2.94684 2.95148 2.96545 2.98648 2.99734 3.01733 3.03021 3.04770 3.06103 3.07378 3.08323 3.09696 3.11203 3.13807 3.16489 3.17308 3.17531 3.19659 3.21613 3.22939 3.28445 3.31073 3.33882 3.37559 3.43113 3.56488 3.64022 3.72065 3.74694 3.75302 3.78453 2-A. -9.89027200e-01 2.04738829e+00 8.03042105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5139 5.2039 2.0411 6.1292 -148.9134 -116.0746 -145.4894 -10.0292 3.9723 4.8120 -12.0876 20.7512 -8.6636 -10.0292 3.9723 4.8120 -34.3033 94.5399 -10.0935 -2.9872 -27.0232 3.5044 16.2171 8.1732 47.8515 8.7848 -4787.7113 -3301.5064 -1803.1852 -174.2378 56.4513 -79.8142 166.8603 -9.0191 -12.9255 -1252.0588 -1034.9297 -850.1029 44.5736 -46.0349 -27.5976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1040.6559185 0.757598 0. 0.750041 6.335E-9 2.98E-6 -3.7736765,10.4415982,-6.6679217,12.1710002,-1.9351363,4.6384442 C01 [X(C21H19B1N1O2)] -1.4258433 -1.7457835 -0.8567737 0.000000211 0.000000043 -0.000002488 0.000002576 0.000001846 -0.000001047 0.000000721 -0.000002285 -0.000001014 0.000002218 0.000001513 0.000000989 0.000004220 -0.000000720 -0.000001482 0.000001465 0.000000843 -0.000002865 0.000001614 0.000000198 -0.000002374 0.000001538 -0.000001761 -0.000000240 0.000001118 -0.000003568 -0.000000233 -0.000000806 0.000001025 -0.000001560 -0.000004821 -0.000009065 -0.000001914 -0.000003246 -0.000003733 0.000006235 0.000005869 -0.000003835 0.000002452 -0.000000141 -0.000001978 0.000000632 -0.000004074 0.000000962 0.000001586 0.000005426 -0.000005724 0.000002356 -0.000003784 0.000000110 0.000002721 -0.000004579 0.000001301 0.000005012 -0.000001321 0.000002614 0.000000369 -0.000000484 -0.000001718 0.000001944 -0.000000203 -0.000004682 0.000002695 -0.000001824 -0.000001009 0.000003713 -0.000003109 0.000002496 0.000001193 -0.000002691 0.000001913 -0.000001987 -0.000002441 0.000001011 0.000002767 -0.000001933 -0.000002860 0.000004782 -0.000002983 0.000002760 0.000000526 0.000002747 0.000009178 -0.000001253 -0.000007157 0.000001422 -0.000005246 0.000003299 -0.000001840 0.000001707 0.000006242 -0.000002567 -0.000001317 0.000001060 -0.000000650 -0.000002258 0.000002260 0.000002843 0.000004665 -0.000001459 -0.000001920 -0.000008207 0.000002508 0.000001756 -0.000003828 0.000002990 0.000001196 0.000001643 -0.000002539 0.000003680 -0.000002398 0.000000320 0.000001434 0.000000008 -0.000000243 0.000000706 -0.000003181 0.000001904 -0.000001098 0.000001414 -0.000002032 0.000001982 0.000000354 0.000002307 -0.000000627 0.000001275 0.000000541 0.000002130 -0.000004481 -0.000001288 0.000006681 -0.000001664 309.04119999999983 AuxInfo=1/0/N:36,2,20,23,16,18,1,3,17,19,41,43,31,29,5,4,14,15,12,13,33,28,11,35,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.1/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4CHC3HC3OO1CHHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s28;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;s12s16;s41;s13s18;s43;/rC:-.1938,-3.7157,-1.2187;-1.5286,-4.0766,-1.3837;-2.5145,-3.1956,-.951;-2.138,-1.9932,-.3686;.1057,-2.4968,-.6314;.6198,-4.3645,-1.5433;-1.7952,-5.0289,-1.8463;-3.5745,-3.4252,-1.0622;-2.8701,-1.263,-.0241;1.1361,-2.1769,-.4851;-.8509,-1.6528,-.2073;-1.6902,.7543,.6606;.4348,.6223,-.6365;-1.5365,1.8852,-.1676;-.2801,1.8009,-.9465;-3.7433,1.726,1.5202;-2.4757,2.9163,-.1638;2.144,1.3305,-2.2148;.2052,2.7287,-1.8677;-3.5852,2.8278,.6793;-4.6051,1.672,2.1901;-2.348,3.792,-.8055;1.4234,2.4886,-2.5041;3.1,1.1451,-2.7111;-.3583,3.6378,-2.0934;-4.3262,3.6307,.6885;1.8126,3.2087,-3.2278;-.4131,-.2244,.4687;.3124,-.5421,1.9334;-.4484,-1.0002,2.5877;1.5121,-1.3821,1.8669;1.4448,-2.4711,1.9396;2.8289,-.8992,1.4947;2.9667,.4279,1.6496;3.7168,-1.6082,1.0548;4.1717,.9979,1.1832;4.2573,.8862,.0915;4.1287,2.0622,1.4408;5.0449,.5243,1.6555;.5584,.4557,2.3284;-2.7931,.6988,1.5137;-2.9225,-.1496,2.1954;1.6509,.4066,-1.2873;2.2582,-.4794,-1.0765; Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 126 C1[X(C21H19BNO2)] 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 0 0 0 0 0 0 0 0 309.04119999999983 AuxInfo=1/0/N:36,2,20,23,16,18,1,3,17,19,41,43,31,29,5,4,14,15,12,13,33,28,11,35,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.1/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4CHC3HC3OO1CHHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s28;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;s12s16;s41;s13s18;s43;/rC:-.1938,-3.7157,-1.2187;-1.5286,-4.0766,-1.3837;-2.5145,-3.1956,-.951;-2.138,-1.9932,-.3686;.1057,-2.4968,-.6314;.6198,-4.3645,-1.5433;-1.7952,-5.0289,-1.8463;-3.5745,-3.4252,-1.0622;-2.8701,-1.263,-.0241;1.1361,-2.1769,-.4851;-.8509,-1.6528,-.2073;-1.6902,.7543,.6606;.4348,.6223,-.6365;-1.5365,1.8852,-.1676;-.2801,1.8009,-.9465;-3.7433,1.726,1.5202;-2.4757,2.9163,-.1638;2.144,1.3305,-2.2148;.2052,2.7287,-1.8677;-3.5852,2.8278,.6793;-4.6051,1.672,2.1901;-2.348,3.792,-.8055;1.4234,2.4886,-2.5041;3.1,1.1451,-2.7111;-.3583,3.6378,-2.0934;-4.3262,3.6307,.6885;1.8126,3.2087,-3.2278;-.4131,-.2244,.4687;.3124,-.5421,1.9334;-.4484,-1.0002,2.5877;1.5121,-1.3821,1.8669;1.4448,-2.4711,1.9396;2.8289,-.8992,1.4947;2.9667,.4279,1.6496;3.7168,-1.6082,1.0548;4.1717,.9979,1.1832;4.2573,.8862,.0915;4.1287,2.0622,1.4408;5.0449,.5243,1.6555;.5584,.4557,2.3284;-2.7931,.6988,1.5137;-2.9225,-.1496,2.1954;1.6509,.4066,-1.2873;2.2582,-.4794,-1.0765; 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 37 38 39 40 41 42 43 44 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 1 12 1 12 16 16 12 1 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 1 0 1 0 0 0 0 1 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_COOMe_p.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 4 4 5 5 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 18 19 19 20 23 28 29 29 29 31 31 33 33 34 36 36 36 41 43 2 5 6 3 7 4 8 9 11 10 11 28 14 28 41 15 28 43 15 17 19 20 21 41 20 22 23 24 43 23 25 26 27 29 30 31 40 32 33 34 35 36 37 38 39 42 44 1.3926 1.3857 1.0901 1.3912 1.0917 1.3881 1.0902 1.0899 1.3412 1.0888 1.3444 1.6398 1.4101 1.6204 1.3954 1.4129 1.6301 1.3961 1.4807 1.3947 1.3945 1.395 1.0928 1.3993 1.3963 1.0931 1.3944 1.093 1.3989 1.3953 1.0931 1.0926 1.0926 1.6651 1.1031 1.4661 1.1009 1.0935 1.4511 1.3432 1.2184 1.4123 1.1007 1.0958 1.0999 1.0961 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 5 1 1 3 2 2 4 3 3 9 1 1 10 4 4 5 14 14 28 15 15 28 12 12 15 13 13 14 20 20 21 14 14 20 23 23 24 15 15 23 16 16 17 18 18 19 11 11 11 12 12 13 28 28 28 30 30 31 29 29 32 31 31 34 33 34 34 34 37 37 38 12 12 16 13 13 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 23 23 23 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 33 33 33 34 36 36 36 36 36 36 41 41 41 43 43 43 5 6 6 3 7 7 4 8 8 9 11 11 10 11 11 5 28 28 28 41 41 28 43 43 15 17 17 14 19 19 21 41 41 20 22 22 24 43 43 23 25 25 17 26 26 19 27 27 12 13 29 13 29 29 30 31 40 31 40 40 32 33 33 34 35 35 36 37 38 39 38 39 39 16 42 42 18 44 44 119.0355 121.7246 119.2393 118.576 120.6837 120.7398 119.1324 121.5983 119.2688 122.0645 122.0538 115.8785 121.3296 122.1507 116.5189 119.0486 121.8011 119.1414 109.2037 118.4972 132.1667 108.5955 117.8597 133.5446 110.8433 121.1907 127.9454 111.1848 121.5921 127.2192 119.8647 119.9954 120.1373 119.3288 120.7963 119.8732 119.9184 120.2584 119.8227 119.3823 120.6871 119.9306 120.2766 119.8953 119.8242 119.9686 120.0478 119.9836 111.38 108.1669 108.2267 100.1664 110.7592 117.9607 107.4861 115.2077 103.8878 110.6927 108.5267 110.6544 121.1442 124.3006 113.8528 113.0994 124.0701 122.8079 116.6301 110.664 106.3146 111.2087 109.5556 108.6907 110.3895 120.6891 120.2869 119.0223 120.9386 121.2324 117.8199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 6 6 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 1 1 10 10 4 4 4 5 5 5 28 28 41 41 14 14 14 41 41 41 14 14 28 28 28 28 43 43 15 15 15 43 43 43 15 15 28 28 12 12 17 17 12 12 15 15 13 13 14 14 21 21 41 41 20 20 21 21 14 14 22 22 24 24 43 43 23 23 24 24 15 15 25 25 11 11 11 12 12 12 13 13 13 28 28 30 30 40 40 29 29 32 32 31 35 33 33 33 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 33 33 34 34 34 2 2 2 2 5 5 5 5 3 3 3 3 4 4 4 4 11 11 11 11 11 11 11 11 28 28 28 28 28 28 14 14 14 14 28 28 28 28 28 28 41 41 41 41 15 15 15 15 28 28 28 28 28 28 43 43 43 43 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 41 41 41 41 20 20 20 20 23 23 23 23 43 43 43 43 23 23 23 23 29 29 29 29 29 29 29 29 29 31 31 31 31 31 31 33 33 33 33 34 34 36 36 36 3 7 3 7 10 11 10 11 4 8 4 8 9 11 9 11 5 28 5 28 4 28 4 28 12 13 29 12 13 29 15 17 15 17 11 13 29 11 13 29 16 42 16 42 14 19 14 19 11 12 29 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-64.1229 59.7783 -179.0247 58.2397 -177.8591 -56.6621 172.7539 -63.3448 57.8522 -90.1044 79.6924 32.0909 -158.1124 152.4471 -37.7561 21.1922 -157.1164 -168.3496 13.3418 -173.8064 4.5266 64.1332 -176.9763 -56.7794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00215 0.00285 0.00600 0.00631 0.00897 0.01059 0.01184 0.01289 0.01497 0.01682 0.01718 0.01763 0.01805 0.01838 0.01860 0.01941 0.02154 0.02308 0.02340 0.02371 0.02468 0.02520 0.02576 0.02613 0.02632 0.02775 0.02860 0.02890 0.03018 0.03032 0.03039 0.03116 0.03152 0.03434 0.03967 0.04329 0.05671 0.06232 0.06823 0.07964 0.08211 0.08420 0.10100 0.10772 0.10884 0.10928 0.11106 0.11413 0.11459 0.11887 0.12033 0.12060 0.12175 0.12221 0.12319 0.12502 0.12705 0.13170 0.13423 0.14183 0.15371 0.16056 0.16527 0.17972 0.18650 0.19022 0.19148 0.19219 0.19333 0.19355 0.19504 0.19602 0.19930 0.20555 0.21008 0.21459 0.22370 0.23989 0.25366 0.26748 0.27633 0.27973 0.28350 0.30051 0.31424 0.33200 0.33889 0.34262 0.34473 0.35026 0.35318 0.35532 0.35731 0.35905 0.36111 0.36177 0.36249 0.36316 0.36378 0.36421 0.36702 0.36901 0.37038 0.37121 0.37526 0.37648 0.39637 0.40321 0.40829 0.42191 0.42509 0.42986 0.44748 0.46012 0.47390 0.47898 0.48557 0.48983 0.49716 0.50888 0.51903 0.52050 0.52906 0.56638 0.85813 Angle between quadratic step and forces= 72.33 degrees. 1 2 0.00040264 0.00000028 0.00000027 0.00000000 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.63167 2.61861 2.06000 2.62891 2.06303 2.62304 2.06018 2.05959 2.53441 2.05757 2.54057 3.09871 2.66475 3.06211 2.63702 2.67002 3.08046 2.63822 2.79804 2.63566 2.63529 2.63621 2.06506 2.64432 2.63865 2.06562 2.63496 2.06540 2.64360 2.63668 2.06573 2.06479 2.06469 3.14667 2.08447 2.77048 2.08047 2.06640 2.74217 2.53821 2.30242 2.66880 2.08006 2.07083 2.07849 2.07127 2.06854 2.07756 2.12450 2.08112 2.06954 2.10633 2.10731 2.07925 2.12229 2.08163 2.13043 2.13024 2.02246 2.11760 2.13193 2.03364 2.07779 2.12583 2.07941 1.90596 2.06817 2.30674 1.89535 2.05704 2.33079 1.93458 2.11518 2.23307 1.94054 2.12218 2.22039 2.09203 2.09431 2.09679 2.08268 2.10829 2.09218 2.09297 2.09891 2.09130 2.08361 2.10639 2.09318 2.09922 2.09257 2.09133 2.09385 2.09523 2.09411 1.94395 1.88787 1.88891 1.74823 1.93311 2.05880 1.87599 2.01075 1.81318 1.93195 1.89415 1.93128 2.11436 2.16946 1.98711 1.97396 2.16543 2.14340 2.03558 1.93145 1.85554 1.94096 1.91211 1.89701 1.92666 2.10642 2.09940 2.07733 2.11078 2.11590 2.05635 0.00037 3.13771 -3.13632 0.00103 -3.14056 0.00714 -0.00375 -3.13923 -0.00303 3.13411 -3.14038 -0.00323 3.12829 -0.00156 -0.00896 -3.13881 0.00886 3.13134 -3.12167 0.00081 -0.01171 -3.13470 3.13572 0.01273 -0.16306 -2.06800 1.96593 2.95940 1.05445 -1.19479 0.01259 -3.10237 3.08996 -0.02500 -1.99962 -0.00596 2.18037 1.21815 -3.07138 -0.88505 0.02946 -3.10384 3.08919 -0.04411 0.01046 3.14028 -3.13340 -0.00358 2.03319 -0.00285 -2.10056 -1.10563 3.14152 1.04380 0.00128 3.12328 3.13990 -0.02129 -0.01501 3.13917 3.09769 -0.03131 0.00400 3.13712 -3.10603 0.02710 0.00384 -3.13718 3.13165 -0.00937 3.12285 -0.00625 -0.00848 -3.13758 -0.01319 3.12022 3.13869 -0.01109 0.01293 -3.14114 -3.12027 0.00884 -3.13762 0.00256 -0.00050 3.13968 0.00072 -3.12193 3.13784 0.01519 -0.00174 3.14127 3.13929 -0.00089 -1.11916 1.04333 -3.12457 1.01647 -3.10423 -0.98894 3.01513 -1.10558 1.00971 -1.57262 1.39089 0.56009 -2.75958 2.66070 -0.65897 0.36987 -2.74220 -2.93826 0.23286 -3.03349 0.07900 1.11934 -3.08882 -0.99099 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 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3.12285 -0.00623 -0.00850 -3.13758 -0.01320 3.12018 3.13867 -0.01114 0.01295 -3.14114 -3.12024 0.00885 -3.13765 0.00253 -0.00050 3.13967 0.00074 -3.12189 3.13789 0.01526 -0.00176 3.14125 3.13926 -0.00091 -1.11923 1.04324 -3.12466 1.01637 -3.10435 -0.98907 3.01507 -1.10565 1.00963 -1.57248 1.39096 0.56024 -2.75951 2.66081 -0.65893 0.36995 -2.74210 -2.93825 0.23288 -3.03357 0.07891 1.12084 -3.08738 -0.98949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.003193 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.900344e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 470 A 445 A 445 758 470 87 86 2102.6019674630 44 44 44 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 -0.0401497112 0.000000 1.392618 0.000000 2.393339 1.391159 0.000000 2.733050 2.396280 1.388054 0.000000 1.385711 2.394329 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3.535690 1.096069 0.000000 4.516736 5.497124 5.517280 4.578154 3.353791 4.887987 6.460069 6.483701 4.982230 2.753709 3.415638 3.883077 1.396087 3.687745 2.406024 6.222637 4.958786 1.398931 2.796255 6.094765 7.268484 5.261564 2.422204 2.161561 3.889392 7.072765 3.412237 2.782439 3.614517 4.626200 3.628685 4.328573 3.291192 3.218265 3.716479 3.578751 2.987331 4.040143 4.493646 3.777451 5.261220 5.775382 0.000000 4.062720 5.232044 5.492940 4.703125 2.983487 4.242199 6.141642 6.534350 5.293423 2.118988 3.434907 4.486550 2.175321 4.562536 3.414582 6.901084 5.896866 2.141146 3.890056 6.940080 7.899560 6.287660 3.397639 2.453457 4.983105 7.959990 4.292865 3.096509 3.584629 4.585067 3.167758 3.704764 2.666974 2.959207 2.818481 3.309143 2.688031 4.036739 4.029522 3.918772 5.797649 6.136252 1.094622 0.000000 C21H19BNO2(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 0 0 0 0 0 0 0 0 309.04119999999983 AuxInfo=1/0/N:36,2,20,23,16,18,1,3,17,19,41,43,31,29,5,4,14,15,12,13,33,28,11,35,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.1/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4CHC3HC3OO1CHHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s28;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;s12s16;s41;s13s18;s43;/rC:.6638,3.6325,1.2413;-.5471,4.3117,1.3491;-1.6993,3.6983,.8679;-1.6047,2.4372,.2956;.68,2.3745,.6606;1.5968,4.0628,1.6057;-.5915,5.3027,1.8051;-2.674,4.1822,.9332;-2.4779,1.9078,-.0855;1.6054,1.81,.5583;-.4351,1.7896,.1895;-1.8015,-.3413,-.7292;.2307,-.7296,.6618;-1.9678,-1.471,.0983;-.7652,-1.6945,.9327;-3.9903,-.7822,-1.6848;-3.1308,-2.2392,.0467;1.6412,-1.8286,2.3101;-.5647,-2.7084,1.869;-4.1457,-1.8847,-.8443;-4.7816,-.5212,-2.3919;-3.2511,-3.1161,.6882;.6456,-2.7722,2.5603;2.5904,-1.8816,2.8494;-1.344,-3.4497,2.064;-5.0603,-2.4806,-.8911;.813,-3.5622,3.2962;-.3327,.294,-.4749;.5131,.4158,-1.9041;-.0816,1.0437,-2.5887;1.8785,.935,-1.7793;2.0845,2.0067,-1.8485;3.018,.1448,-1.3519;2.8318,-1.1761,-1.5085;4.0326,.6157,-.8688;3.8374,-2.0228,-.9925;3.8992,-1.9299,.1026;3.5454,-3.0451,-1.258;4.8204,-1.7811,-1.4227;.5233,-.6139,-2.2937;-2.8178,-.0205,-1.63;-2.7039,.8302,-2.3117;1.4324,-.8166,1.3672;2.2477,-.1084,1.1888; 0.2587922 0.2179236 0.1633943 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= 469 469 469 469 469 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1040.65591852961 -1040.65591853 1 0.7576 1.029506079385e+03 -6.620179264394e+03 2.447455448727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572410546 LenY= 1572189176 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. 0.7576 Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13253 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= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.20D-14 1.00D-09 XBig12= 3.17D+02 5.54D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.20D-14 1.00D-09 XBig12= 3.76D+01 7.86D-01. 132 vectors produced by pass 2 Test12= 6.20D-14 1.00D-09 XBig12= 1.15D+00 1.64D-01. 132 vectors produced by pass 3 Test12= 6.20D-14 1.00D-09 XBig12= 2.55D-02 2.30D-02. 132 vectors produced by pass 4 Test12= 6.20D-14 1.00D-09 XBig12= 3.16D-04 2.22D-03. 132 vectors produced by pass 5 Test12= 6.20D-14 1.00D-09 XBig12= 2.82D-06 1.50D-04. 132 vectors produced by pass 6 Test12= 6.20D-14 1.00D-09 XBig12= 2.65D-08 1.38D-05. 86 vectors produced by pass 7 Test12= 6.20D-14 1.00D-09 XBig12= 2.24D-10 1.16D-06. 16 vectors produced by pass 8 Test12= 6.20D-14 1.00D-09 XBig12= 2.00D-12 7.96D-08. 3 vectors produced by pass 9 Test12= 6.20D-14 1.00D-09 XBig12= 2.35D-14 8.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1029 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.444 8.019 255.824 38.126 -16.871 190.014 321.684 17.953 280.547 46.141 -22.668 227.708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C H H H H H N C C C C C C C C C H H C H H H H B C H C H C O O C H H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 1 13 1 13 17 17 13 1 1 1 1 13 1 13 1 0.00018 0.00137 -0.00055 0.00167 0.00909 0.00004 -0.00006 0.00001 -0.00009 0.00010 -0.00717 0.00186 -0.00526 0.00180 0.00095 -0.00036 -0.00012 -0.00066 -0.00068 0.00057 0.00001 0.00006 0.00069 0.00002 0.00002 -0.00005 -0.00006 0.05214 -0.02487 0.00669 0.14517 -0.01111 -0.04849 0.00130 0.05840 -0.00131 0.00102 0.00001 0.00087 0.00906 0.00031 0.00004 0.00012 -0.00003 0.20124 1.54053 -0.61897 1.87524 10.21672 0.16070 -0.28712 0.02451 -0.39992 0.42633 -2.31812 2.08896 -5.91227 2.02857 1.06673 -0.40400 -0.13471 -0.74141 -0.76169 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-0.059604 0.0367722 0.0040319 0.0404166 0.0938091 286.0983514|-14.7306212|261.5393691|-36.7509028|-8.0576145|186.6444532 0.000000133 -0.000000032 -0.000002517 0.000002579 0.000001826 -0.000001061 0.000000769 -0.000002309 -0.000001028 0.000002015 0.000001370 0.000000915 0.000004326 -0.000000892 -0.000001571 0.000001464 0.000000859 -0.000002855 0.000001634 0.000000265 -0.000002344 0.000001548 -0.000001748 -0.000000238 0.000001074 -0.000003504 -0.000000206 -0.000000701 0.000001072 -0.000001533 -0.000004817 -0.000008916 -0.000001834 -0.000003296 -0.000003790 0.000006300 0.000005970 -0.000003913 0.000002433 -0.000000161 -0.000001832 0.000000532 -0.000004104 0.000001066 0.000001529 0.000005425 -0.000005690 0.000002330 -0.000003858 0.000000149 0.000002747 -0.000004630 0.000001331 0.000005020 -0.000001267 0.000002647 0.000000311 -0.000000459 -0.000001715 0.000001927 -0.000000186 -0.000004689 0.000002690 -0.000001819 -0.000001043 0.000003734 -0.000003119 0.000002489 0.000001202 -0.000002698 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AuxInfo=1/0/N:36,2,20,23,16,18,1,3,17,19,41,43,31,29,5,4,14,15,12,13,33,28,11,35,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.1/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4CHC3HC3OO1CHHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s28;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;s12s16;s41;s13s18;s43;/rC:-.1938,-3.7157,-1.2187;-1.5286,-4.0766,-1.3837;-2.5145,-3.1956,-.951;-2.138,-1.9932,-.3686;.1057,-2.4968,-.6314;.6198,-4.3645,-1.5433;-1.7952,-5.0289,-1.8463;-3.5745,-3.4252,-1.0622;-2.8701,-1.263,-.0241;1.1361,-2.1769,-.4851;-.8509,-1.6528,-.2073;-1.6902,.7543,.6606;.4348,.6223,-.6365;-1.5365,1.8852,-.1676;-.2801,1.8009,-.9465;-3.7433,1.726,1.5202;-2.4757,2.9163,-.1638;2.144,1.3305,-2.2148;.2052,2.7287,-1.8677;-3.5852,2.8278,.6793;-4.6051,1.672,2.1901;-2.348,3.792,-.8055;1.4234,2.4886,-2.5041;3.1,1.1451,-2.7111;-.3583,3.6378,-2.0934;-4.3262,3.6307,.6885;1.8126,3.2087,-3.2278;-.4131,-.2244,.4687;.3124,-.5421,1.9334;-.4484,-1.0002,2.5877;1.5121,-1.3821,1.8669;1.4448,-2.4711,1.9396;2.8289,-.8992,1.4947;2.9667,.4279,1.6496;3.7168,-1.6082,1.0548;4.1717,.9979,1.1832;4.2573,.8862,.0915;4.1287,2.0622,1.4408;5.0449,.5243,1.6555;.5584,.4557,2.3284;-2.7931,.6988,1.5137;-2.9225,-.1496,2.1954;1.6509,.4066,-1.2873;2.2582,-.4794,-1.0765; Gaussian 16 8-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 126 C1[X(C21H19BNO2)] 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 0 0 0 0 0 0 0 0 309.04119999999983 AuxInfo=1/0/N:36,2,20,23,16,18,1,3,17,19,41,43,31,29,5,4,14,15,12,13,33,28,11,35,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.1/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4CHC3HC3OO1CHHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s28;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;s12s16;s41;s13s18;s43;/rC:-.1938,-3.7157,-1.2187;-1.5286,-4.0766,-1.3837;-2.5145,-3.1956,-.951;-2.138,-1.9932,-.3686;.1057,-2.4968,-.6314;.6198,-4.3645,-1.5433;-1.7952,-5.0289,-1.8463;-3.5745,-3.4252,-1.0622;-2.8701,-1.263,-.0241;1.1361,-2.1769,-.4851;-.8509,-1.6528,-.2073;-1.6902,.7543,.6606;.4348,.6223,-.6365;-1.5365,1.8852,-.1676;-.2801,1.8009,-.9465;-3.7433,1.726,1.5202;-2.4757,2.9163,-.1638;2.144,1.3305,-2.2148;.2052,2.7287,-1.8677;-3.5852,2.8278,.6793;-4.6051,1.672,2.1901;-2.348,3.792,-.8055;1.4234,2.4886,-2.5041;3.1,1.1451,-2.7111;-.3583,3.6378,-2.0934;-4.3262,3.6307,.6885;1.8126,3.2087,-3.2278;-.4131,-.2244,.4687;.3124,-.5421,1.9334;-.4484,-1.0002,2.5877;1.5121,-1.3821,1.8669;1.4448,-2.4711,1.9396;2.8289,-.8992,1.4947;2.9667,.4279,1.6496;3.7168,-1.6082,1.0548;4.1717,.9979,1.1832;4.2573,.8862,.0915;4.1287,2.0622,1.4408;5.0449,.5243,1.6555;.5584,.4557,2.3284;-2.7931,.6988,1.5137;-2.9225,-.1496,2.1954;1.6509,.4066,-1.2873;2.2582,-.4794,-1.0765; chk=24_COOMe_p.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 12 12 12 12 12 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 12 1 1 1 1 11 12 1 12 1 12 16 16 12 1 1 1 1 12 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 0 0 0 0 0 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 0 1 1 1 1 3 0 1 0 1 0 0 0 0 1 1 1 1 0 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "24_COOMe_p.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1185 A 1041 A 1041 1598 1185 87 86 2102.6019674630 44 44 44 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 -0.0401497112 0.000000 1.392618 0.000000 2.393339 1.391159 0.000000 2.733050 2.396280 1.388054 0.000000 1.385711 2.394329 2.730619 2.314542 0.000000 1.090103 2.173534 3.397255 3.822131 2.141079 0.000000 2.163994 1.091711 2.163270 3.393536 3.391256 2.522960 0.000000 3.396778 2.170985 1.090199 2.143574 3.819865 4.325042 2.520419 0.000000 3.821698 3.400663 2.172738 1.089891 3.278189 4.909888 4.319466 2.499817 0.000000 2.162114 3.393750 3.818691 3.281381 1.088818 2.484415 4.310378 4.907267 4.134890 0.000000 2.389642 2.778193 2.387749 1.341155 1.344413 3.361803 3.869903 3.360111 2.064589 2.073678 0.000000 5.074657 5.248192 4.345038 2.968027 3.932519 6.032937 6.304066 4.897686 2.435274 4.229971 2.692916 0.000000 4.421729 5.147109 4.834630 3.678577 3.136409 5.071934 6.194465 5.712899 3.853715 2.889626 2.648187 2.493074 0.000000 5.854716 6.084615 5.233117 3.929984 4.702584 6.752886 7.119662 5.757989 3.422025 4.872790 3.604009 1.410125 2.387614 0.000000 5.524000 6.024604 5.473452 4.264012 4.326542 6.259297 7.053468 6.178931 4.116623 4.247511 3.577752 2.380467 1.412911 1.480660 0.000000 7.050752 6.856248 5.642667 4.469636 6.105502 8.094272 7.794696 5.764758 3.475857 6.562239 4.771438 2.428694 4.829748 2.782886 4.252619 0.000000 7.092466 7.161427 6.162553 4.925406 6.015343 8.030913 8.149820 6.498400 4.200183 6.252100 4.849555 2.443530 3.735874 1.394733 2.584060 2.420730 0.000000 5.649910 6.589107 6.617051 5.726412 4.616327 5.933567 7.489631 7.526399 6.055303 4.038490 4.679708 4.827149 2.431922 4.247939 2.776006 6.983439 5.297465 0.000000 6.489224 7.039350 6.582889 5.480345 5.370688 7.112697 8.011313 7.266683 5.365553 5.180982 4.803036 3.725939 2.450603 2.575844 1.394535 5.298496 3.182007 2.415509 0.000000 7.610566 7.493727 6.331328 5.141454 6.609992 8.622710 8.444500 6.490970 4.211935 6.978023 5.323291 2.808989 4.770273 2.408903 3.823790 1.395021 1.396315 6.591025 4.567661 0.000000 7.752820 7.435232 6.158787 5.105603 6.894296 8.813478 8.312002 6.133575 4.065316 7.411586 5.558337 3.417298 5.872953 3.875623 5.344203 1.092785 3.409340 8.066618 6.381251 2.158351 0.000000 7.821535 7.932260 6.991125 5.805496 6.752794 8.710958 8.899234 7.325169 5.141582 6.918727 5.678411 3.436483 4.221294 2.168225 2.874101 3.409445 1.093078 5.312568 2.962665 2.159848 4.308394 0.000000 6.539153 7.285051 7.087297 6.109900 5.486157 6.966625 8.203897 7.875964 6.217607 5.091709 5.253444 4.766295 2.819312 3.818924 2.408489 6.593346 4.567559 1.394359 1.395272 5.944316 7.684060 4.336750 0.000000 6.058308 7.102996 7.311821 6.540127 5.153097 6.153893 7.926415 8.255613 6.975713 4.455007 5.450376 5.870869 3.417707 5.339869 3.868963 8.066801 6.380769 1.092961 3.405790 7.682317 9.146998 6.349661 2.158476 0.000000 7.407185 7.834953 7.256091 6.152347 6.323522 8.080646 8.788487 7.829048 5.882952 6.215345 5.638302 4.203927 3.441655 2.858048 2.166945 5.307735 2.954171 3.405893 1.093139 4.330915 6.344122 2.375156 2.159574 4.307581 0.000000 8.641942 8.457111 7.250429 6.126501 7.676605 9.662670 9.371178 7.308592 5.155191 8.058639 6.387077 3.901616 5.785565 3.400291 4.732037 2.158556 2.158959 7.455445 5.280200 1.092637 2.483773 2.484185 6.674916 8.537195 4.845924 0.000000 7.483928 8.224403 8.057507 7.130402 6.496771 7.849442 9.098466 8.815855 7.224068 6.081479 6.312813 5.780415 3.911883 4.725752 3.400793 7.457269 5.278514 2.159546 2.159682 6.674317 8.538238 4.849563 1.092587 2.486575 2.486717 7.293821 0.000000 3.883865 4.417618 3.906396 2.608704 2.577465 4.717611 5.509290 4.752168 2.712591 2.668700 1.639765 1.620399 1.630110 2.473322 2.474366 4.000038 3.810301 4.019705 3.815972 4.407049 4.912436 4.636663 4.423891 4.932400 4.635099 5.497466 5.513996 0.000000 4.501536 5.185143 4.832517 3.661985 3.231421 5.176255 6.233754 5.691590 3.805228 3.033199 2.677605 2.703905 2.824058 3.704644 3.759607 4.665196 4.912472 4.906054 5.015752 5.302806 5.399039 5.776098 5.487362 5.673509 5.842647 6.362258 6.554170 1.665143 0.000000 4.682639 5.138393 4.648830 3.546975 3.592958 5.433705 6.140391 5.382838 3.571428 3.652004 2.898232 2.886893 3.715896 4.135366 4.512780 4.407787 5.198079 5.934380 5.846541 5.304230 4.957519 6.171485 6.449948 6.728316 6.590287 6.331639 7.526408 2.256815 1.103053 0.000000 4.228013 5.203125 5.238640 4.323717 3.075987 4.617405 6.166408 6.215067 4.774238 2.510894 3.155803 4.034112 3.383042 4.910004 4.610684 6.115581 6.205037 4.941399 5.705547 6.716809 6.844854 6.986610 5.839134 5.464918 6.661928 7.784745 6.864476 2.646038 1.466076 2.123433 0.000000 3.769423 4.739518 4.955492 4.288686 2.898904 4.049268 5.601124 5.925709 4.892178 2.461897 3.247899 4.676226 4.150339 5.683786 5.436424 6.686402 6.987016 5.674521 6.562740 7.413938 7.336788 7.819617 6.659249 6.119249 7.538878 8.491219 7.687475 3.265396 2.236823 2.483440 1.093493 0.000000 4.942816 6.113029 6.309322 5.416583 3.806344 5.110589 7.042619 7.343138 5.909078 2.901266 4.123762 4.883833 3.548035 5.438044 4.786998 7.077194 6.741443 4.381848 5.599159 7.462918 7.896745 7.355104 5.426107 4.684073 6.604263 8.506744 6.341051 3.466770 2.579301 3.456219 1.451093 2.141199 0.000000 5.948523 7.049801 7.066648 5.999481 4.684255 6.218528 8.041967 8.061486 6.303045 3.833110 4.727722 4.771937 3.416870 5.069982 4.377962 6.835702 6.253042 4.052820 5.029040 7.044722 7.692335 6.752078 4.886919 4.421286 5.947197 8.022969 5.731841 3.639126 2.840198 3.818670 2.332186 3.287015 1.343163 0.000000 4.990219 6.289145 6.735897 6.037629 4.083177 4.892709 7.106242 7.806744 6.683509 3.058456 4.739007 5.913693 4.313548 6.426058 5.621516 8.184529 7.765443 4.668968 6.299219 8.551992 9.016725 8.330849 5.891403 4.705540 7.350984 9.605651 6.720730 4.394772 3.673992 4.479706 2.360302 2.586408 1.218389 2.249876 0.000000 6.858902 8.051953 8.176001 7.153205 5.660245 6.986114 9.005769 9.198343 7.493732 4.698643 5.846902 5.890189 4.173415 5.932569 4.999877 7.955629 7.048596 3.970981 5.295009 7.985711 8.860047 7.366689 4.834453 4.041740 6.182705 8.910136 5.468995 4.798461 4.222403 5.225924 3.633911 4.476871 2.345013 1.412269 2.648616 0.000000 6.534948 7.764177 7.975313 7.028715 5.403961 6.593462 8.681882 9.014183 7.445213 4.410927 5.712173 5.976068 3.900158 5.884940 4.743573 8.170456 7.036982 3.159480 4.863414 8.100552 9.141258 7.271684 4.163646 3.043152 5.800718 9.031282 4.731618 4.815400 4.581974 5.650874 3.979040 4.753617 2.682633 2.074423 2.727968 1.100721 0.000000 7.690277 8.812962 8.803324 7.680683 6.423634 7.906951 9.807165 9.783446 7.885795 5.534809 6.427567 6.014886 4.475926 5.891742 5.020422 7.879661 6.850004 4.223463 5.175372 7.789107 8.774583 7.070043 4.802384 4.374599 5.925016 8.632014 5.336130 5.177037 4.646422 5.625262 4.346415 5.291794 3.234516 2.016145 3.713519 1.095834 1.794415 0.000000 7.326803 8.580009 8.819135 7.875899 6.225158 7.329024 9.480875 9.862974 8.286258 5.211230 6.555150 6.812041 5.149388 6.963472 6.062597 8.871051 8.098799 4.903478 6.379258 8.985361 9.732675 8.449166 5.854575 4.820238 7.276117 9.919757 6.442042 5.635496 4.859104 5.776603 4.019906 4.691922 2.638717 2.080423 2.583092 1.099891 1.788097 1.802905 0.000000 5.527013 6.219095 5.790503 4.532342 4.205070 6.182929 7.283401 6.605931 4.499164 3.896124 3.586275 2.815454 2.972152 3.558359 3.638333 4.557620 4.633730 4.890824 4.785202 5.051275 5.306613 5.422077 5.313566 5.686051 5.524319 6.052194 6.326380 2.205625 1.100935 1.789000 2.121341 3.082674 2.772350 2.502285 3.982064 3.829024 4.344008 4.014458 4.537184 0.000000 5.806060 5.727002 4.617284 3.349554 4.818386 6.828695 6.715054 4.924769 2.493865 5.263428 3.501986 1.395449 3.879239 2.411104 3.685462 1.399312 2.798591 6.219030 4.954154 2.419907 2.165119 3.891574 6.093033 7.264774 5.251398 3.409852 7.070635 2.758404 3.370506 3.088374 4.794790 5.309372 5.844748 5.767807 6.921799 6.979089 7.194832 7.055222 7.841239 3.457686 0.000000 5.640802 5.493069 4.398242 3.254003 4.761328 6.655193 6.435302 4.665430 2.483618 5.269469 3.510534 2.165964 4.459484 3.412558 4.545203 2.155836 3.894320 6.878293 5.880114 3.406261 2.479787 4.987164 6.923351 7.875334 6.270084 4.304878 7.944243 3.047004 3.269168 2.645533 4.614433 4.952557 5.842245 5.942614 6.892639 7.257399 7.553061 7.428462 8.014089 3.535690 1.096069 0.000000 4.516736 5.497124 5.517280 4.578154 3.353791 4.887987 6.460069 6.483701 4.982230 2.753709 3.415638 3.883077 1.396087 3.687745 2.406024 6.222637 4.958786 1.398931 2.796255 6.094765 7.268484 5.261564 2.422204 2.161561 3.889392 7.072765 3.412237 2.782439 3.614517 4.626200 3.628685 4.328573 3.291192 3.218265 3.716479 3.578751 2.987331 4.040143 4.493646 3.777451 5.261220 5.775382 0.000000 4.062720 5.232044 5.492940 4.703125 2.983487 4.242199 6.141642 6.534350 5.293423 2.118988 3.434907 4.486550 2.175321 4.562536 3.414582 6.901084 5.896866 2.141146 3.890056 6.940080 7.899560 6.287660 3.397639 2.453457 4.983105 7.959990 4.292865 3.096509 3.584629 4.585067 3.167758 3.704764 2.666974 2.959207 2.818481 3.309143 2.688031 4.036739 4.029522 3.918772 5.797649 6.136252 1.094622 0.000000 C21H19BNO2(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 0 0 0 0 0 0 0 0 309.04119999999983 AuxInfo=1/0/N:36,2,20,23,16,18,1,3,17,19,41,43,31,29,5,4,14,15,12,13,33,28,11,35,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.4,24.1/rA:44nC3C3C3C3C3HHHHHNC3C3C3C3C3C3C3C3C3HHC3HHHHB4CHC3HC3OO1CHHHHC3HC3H/rB:s1;s2;s3;s1;s1;s2;s3;s4;s5;s4s5;;;s12;s13s14;;s14;;s15;s16s17;s16;s17;s18s19;s18;s19;s20;s23;s11s12s13;s28;s29;s29;s31;s31;s33;s33;s34;s36;s36;s36;s29;s12s16;s41;s13s18;s43;/rC:.6638,3.6325,1.2413;-.5471,4.3117,1.3491;-1.6993,3.6983,.8679;-1.6047,2.4372,.2956;.68,2.3745,.6606;1.5968,4.0628,1.6057;-.5915,5.3027,1.8051;-2.674,4.1822,.9332;-2.4779,1.9078,-.0855;1.6054,1.81,.5583;-.4351,1.7896,.1895;-1.8015,-.3413,-.7292;.2307,-.7296,.6618;-1.9678,-1.471,.0983;-.7652,-1.6945,.9327;-3.9903,-.7822,-1.6848;-3.1308,-2.2392,.0467;1.6412,-1.8286,2.3101;-.5647,-2.7084,1.869;-4.1457,-1.8847,-.8443;-4.7816,-.5212,-2.3919;-3.2511,-3.1161,.6882;.6456,-2.7722,2.5603;2.5904,-1.8816,2.8494;-1.344,-3.4497,2.064;-5.0603,-2.4806,-.8911;.813,-3.5622,3.2962;-.3327,.294,-.4749;.5131,.4158,-1.9041;-.0816,1.0437,-2.5887;1.8785,.935,-1.7793;2.0845,2.0067,-1.8485;3.018,.1448,-1.3519;2.8318,-1.1761,-1.5085;4.0326,.6157,-.8688;3.8374,-2.0228,-.9925;3.8992,-1.9299,.1026;3.5454,-3.0451,-1.258;4.8204,-1.7811,-1.4227;.5233,-.6139,-2.2937;-2.8178,-.0205,-1.63;-2.7039,.8302,-2.3117;1.4324,-.8166,1.3672;2.2477,-.1084,1.1888; 0.2587922 0.2179236 0.1633943 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= 1174 1174 1174 1174 1174 MxSgAt= 44 MxSgA2= 44. 1 open 1 1 1 -1041.24691663008 -1041.50336840205 -0.256451771974 -1041.76783185921 -0.264463457161 -1041.76809494085 -0.000263081640 -1041.76814340102 -0.000048460166 -1041.76816286194 -0.000019460920 -1041.76816379469 -0.000000932754 -1041.76816408645 -0.000000291755 -1041.76816416958 -0.000000083137 -1041.76816419779 -0.000000028211 -1041.76816420554 -0.000000007743 -1041.76816420708 -0.000000001548 -1041.76816420759 -0.000000000507 -1041.76816420768 -0.000000000088 -1041.76816420773 -0.000000000054 -1041.76816421 15 0.7575 1.036139541159e+03 -6.628945671889e+03 2.448476148771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570030248 LenY= 1568624838 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. 0.7575 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 C C C C C H H H H H N C C C C C C C C C H H C H H H H B C H C H C O O C H H H H C H C H 13 13 13 13 13 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 13 1 1 1 1 11 13 1 13 1 13 17 17 13 1 1 1 1 13 1 13 1 0.00032 0.00058 -0.00038 0.00087 0.00677 0.00002 -0.00005 0.00001 -0.00009 0.00017 -0.00511 0.00212 -0.00368 0.00127 0.00049 -0.00014 0.00009 -0.00035 -0.00035 0.00018 0.00001 0.00007 0.00024 0.00002 0.00002 -0.00004 -0.00005 0.03874 -0.01913 0.00732 0.04775 -0.01104 -0.03608 -0.00255 0.02001 -0.00097 0.00114 0.00000 0.00097 0.01004 -0.00000 0.00005 -0.00020 -0.00002 0.35568 0.65030 -0.42506 0.97945 7.61422 0.10879 -0.21512 0.03285 -0.38274 0.77211 -1.65259 2.38199 -4.14068 1.42335 0.54666 -0.16084 0.09955 -0.39596 -0.39727 0.20792 0.05666 0.29225 0.27277 0.08262 0.08606 -0.19892 -0.23307 55.56156 -21.50723 32.73667 53.67836 -49.33040 -40.56596 1.54850 -12.13091 -1.09241 5.07355 0.00349 4.34132 44.89921 -0.00561 0.22766 -0.22768 -0.09327 0.12692 0.23204 -0.15167 0.34949 2.71694 0.03882 -0.07676 0.01172 -0.13657 0.27551 -0.58969 0.84995 -1.47750 0.50789 0.19506 -0.05739 0.03552 -0.14129 -0.14176 0.07419 0.02022 0.10428 0.09733 0.02948 0.03071 -0.07098 -0.08316 19.82575 -7.67432 11.68126 19.15377 -17.60231 -14.47494 0.55254 -4.32861 -0.38980 1.81037 0.00124 1.54909 16.02116 -0.00200 0.08123 -0.08124 -0.03328 0.11864 0.21692 -0.14179 0.32671 2.53983 0.03629 -0.07176 0.01096 -0.12767 0.25755 -0.55125 0.79455 -1.38118 0.47478 0.18235 -0.05365 0.03321 -0.13208 -0.13251 0.06936 0.01890 0.09748 0.09099 0.02756 0.02871 -0.06635 -0.07774 18.53334 -7.17404 10.91978 17.90517 -16.45485 -13.53135 0.51653 -4.04644 -0.36439 1.69236 0.00116 1.44811 14.97677 -0.00187 0.07594 -0.07595 -0.03111 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.001768 -0.002502 0.000295 -0.002016 -0.001049 -0.001074 -0.000709 0.000299 0.001958 -0.005495 0.002800 0.004090 0.001183 -0.001292 -0.001453 0.001756 0.001352 -0.000445 0.000256 -0.000099 0.000867 0.000321 -0.001669 -0.000873 -0.000188 0.000565 -0.000609 0.005538 -0.013164 0.009436 -0.405413 -0.052301 0.023583 -0.035494 -0.034487 -0.002116 -0.001314 -0.001271 0.000961 -0.000574 0.001211 0.002650 -0.004118 -0.003157 0.003215 -0.002381 -0.000985 -0.000634 0.002857 0.000816 0.000839 0.000059 -0.000929 -0.006617 0.006069 0.001430 -0.000795 0.003561 0.001170 -0.000707 -0.000199 -0.000133 0.000037 -0.000525 -0.000398 0.000014 -0.000080 -0.000117 0.000169 -0.000138 0.000248 -0.034219 -0.034936 -0.004148 -0.427478 0.055545 -0.000978 -0.051546 -0.329116 0.003093 0.002209 0.003030 0.001980 0.008115 -0.000354 -0.001675 0.000200 -0.003201 -0.001447 0.004883 0.000690 0.002650 -0.001808 0.000258 -0.000130 -0.000358 -0.001028 0.012111 -0.008869 -0.005520 -0.000388 -0.002270 0.000283 -0.001049 -0.001153 0.000579 -0.000293 0.000624 -0.000469 -0.000335 0.001749 0.000990 0.000019 -0.000426 0.000361 0.028682 0.048100 -0.005288 0.832892 -0.003244 -0.022605 0.087039 0.363603 -0.000977 -0.000895 -0.001759 -0.002941 -0.007541 -0.000858 -0.000975 0.003918 0.006357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 -0.001230 0.000146 -0.001079 -0.002008 -0.011622 -0.000135 -0.000560 -0.000815 -0.000950 -0.003547 -0.002268 0.008503 0.003005 0.000496 -0.000729 0.001215 0.001745 0.000869 0.001242 -0.000474 0.000324 0.000649 -0.001136 -0.000058 0.000389 0.000561 0.000009 0.005236 0.003221 -0.004533 -0.034780 0.015819 -0.011436 -0.000654 -0.042231 -0.001963 -0.001833 -0.001529 -0.003200 0.008481 -0.000124 -0.000189 -0.000593 -0.000266 -0.000536 -0.004104 -0.001000 -0.001110 0.002378 -0.000209 -0.000523 -0.000467 -0.000864 -0.006319 -0.000248 0.003331 -0.001227 -0.001458 -0.002854 0.000569 0.000318 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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) GINC-NODO01 NSF 2024-07-08T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1041.7681642 S2=0.757506 S2-1=0. 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