Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 42 42 86 87 435 (5D, 7F) def2SVP 120 120 C1[X(C19H17BN3O2)] C1[X(C19H17BN3O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 313.03319999999985 0 2 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;33,39,36,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,3.3/rA:42nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s33;s33;s36;s36;s38;s39;s39;s39;/rC:3.0095,.4367,-.2645;4.1986,.6654,-.4055;.0301,-.1476,-.0549;-2.1423,.4978,-1.1456;-1.7169,-1.786,-.8677;-3.3749,.222,-1.7071;-1.7846,1.5143,-.9809;-2.939,-2.1053,-1.4157;-1.0257,-2.5375,-.4847;-3.8044,-1.0953,-1.852;-3.9996,1.06,-2.021;-3.2152,-3.158,-1.4878;-4.7768,-1.3313,-2.287;-1.2886,-.4917,-.7399;2.5223,-.9486,-.031;2.0153,1.5442,-.2774;.6193,1.3296,-.209;1.1504,-1.2796,.0538;2.5223,2.8465,-.3489;1.649,3.9209,-.3358;.2859,3.6338,-.2516;-.205,2.4045,-.1908;3.605,2.9754,-.4095;2.002,4.9521,-.3853;-.4469,4.4493,-.2307;1.7301,-3.4982,.4535;3.1014,-3.2493,.3656;3.4939,-1.9452,.1185;.8032,-2.5639,.3069;4.5443,-1.6574,.0389;1.3671,-4.5124,.6577;3.8256,-4.0552,.4941;-.5976,-.1182,1.96;.2931,.3492,2.3856;-.6617,-1.2079,2.048;-1.7763,.5921,2.0527;-1.806,1.68,2.1802;-2.9485,-.0284,1.8541;-4.0878,.7864,1.7595;-4.0186,1.4624,.8894;-4.9518,.124,1.6275;-4.2305,1.3873,2.6742; /usr/local/CompChem/Gaussian/g16/g16 Output=17_TS_OMe.log chk=17_TS_OMe.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 36 36 38 39 39 39 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 36 37 38 39 40 41 42 1.2191 1.4869 1.4884 1.5254 1.5978 1.5963 2.1107 1.3823 1.0901 1.3683 1.3769 1.0906 1.3693 1.3932 1.0913 1.3998 1.0908 1.0911 1.4138 1.3999 1.414 1.3993 1.3547 1.3543 1.3847 1.092 1.3955 1.0911 1.3251 1.0966 1.3965 1.3242 1.0964 1.3841 1.0911 1.092 1.0922 1.0951 1.3793 1.0957 1.3412 1.4039 1.104 1.0967 1.1036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 3 3 3 34 34 35 33 33 37 36 38 38 38 40 40 41 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 33 33 33 36 36 36 38 39 39 39 39 39 39 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 34 35 36 35 36 36 37 38 38 39 40 41 42 41 42 42 120.8331 120.7284 118.4085 118.949 118.5145 100.061 113.7907 100.884 98.8344 122.6786 122.1752 115.1411 122.8558 122.2755 114.8576 120.3836 118.2959 121.3175 120.3637 118.3544 121.2777 117.3375 121.3782 121.2842 120.6245 121.7041 117.4328 123.0558 116.9123 120.0297 123.0996 116.8006 120.097 120.5977 120.5237 118.7474 120.7246 120.3531 118.8123 119.5441 118.1612 122.2942 117.1922 121.931 120.8765 123.7445 120.0579 116.1975 120.6662 123.6874 120.1114 116.2009 117.2318 120.8503 121.9168 119.5391 118.1735 122.2867 120.6882 97.7805 94.6018 108.9949 116.2489 116.7618 117.1976 122.844 119.912 116.9284 116.7924 110.9518 107.2689 111.407 108.9255 109.1486 109.0769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 3 3 34 34 35 35 33 37 36 36 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 36 36 38 38 38 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 33 33 33 33 33 33 33 33 33 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 36 36 36 36 36 36 38 38 39 39 39 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 34 35 36 34 35 36 34 35 36 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 37 38 37 38 37 38 39 39 40 41 42 -175.8399 4.7093 6.1366 -173.3142 175.5996 -5.004 -6.3748 173.0216 -18.6022 167.1555 -164.2063 21.5514 89.8972 -84.3452 -145.3559 38.8603 1.7915 -173.9924 106.6056 -69.1783 145.2879 -38.5713 -2.0129 174.128 -108.1151 68.0257 -167.627 75.0619 -45.7787 -45.3027 -162.6138 76.5456 71.1592 -46.1519 -166.9926 -177.6954 1.6894 1.4431 -179.172 -176.6293 -2.1476 2.5698 177.0514 177.9141 -1.3533 -0.8136 179.9189 176.2528 1.8346 -2.5693 -176.9875 -0.3333 179.6009 -179.6992 0.235 0.0303 -179.904 179.276 -0.6583 -1.9367 -178.1361 177.4976 1.2982 178.6738 -1.0515 -0.7946 179.4802 2.3856 178.2433 -176.9916 -1.134 -178.6374 1.1181 0.7781 -179.4664 176.6307 0.7699 -177.1825 -0.9686 -0.0664 179.7285 -179.8114 -0.0166 -0.3157 179.5687 179.8871 -0.2284 -0.0484 -179.9369 0.3797 -179.9866 -179.3888 0.245 0.1348 179.9115 -0.0272 179.6863 -179.6568 0.0568 -86.8563 86.4904 22.6521 -164.0012 167.3432 -19.3101 -170.4883 3.2437 62.6819 -178.4543 -59.1467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 460 A 435 A 744 460 2121.4639274631 42 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02795 0.00077 0.00144 0.00301 0.00471 0.00649 0.00909 0.00944 0.01271 0.01303 0.01640 0.01709 0.01725 0.01918 0.01974 0.02042 0.02095 0.02117 0.02227 0.02341 0.02378 0.02487 0.02524 0.02724 0.02749 0.02782 0.02879 0.02918 0.02920 0.02978 0.03032 0.03227 0.03386 0.03963 0.03969 0.04268 0.04682 0.05314 0.05708 0.06245 0.07278 0.08511 0.08584 0.10721 0.10759 0.10826 0.10962 0.11425 0.11727 0.11790 0.12024 0.12184 0.12473 0.13216 0.13255 0.13314 0.13690 0.14097 0.15765 0.16192 0.18769 0.18835 0.19100 0.19131 0.19855 0.20160 0.20333 0.20805 0.21061 0.21115 0.22040 0.22069 0.22185 0.22920 0.23197 0.23285 0.26432 0.27646 0.29478 0.30290 0.32343 0.33405 0.33958 0.34659 0.35021 0.35332 0.35381 0.35692 0.36074 0.36197 0.36278 0.36439 0.36610 0.36668 0.36680 0.36734 0.36869 0.36897 0.37203 0.38387 0.40646 0.41723 0.42312 0.43437 0.44331 0.45265 0.45478 0.46265 0.47353 0.47574 0.47851 0.50099 0.51998 0.52421 0.52677 0.54516 0.56728 0.57246 0.72769 0.85254 1.592645269e-10 -2.11718740e-08 Linear search 1 2 0.00036638 0.00000009 0.00000004 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 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 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 2.30301 2.81080 2.81345 2.85851 3.01810 3.01605 4.05290 2.60805 2.05777 2.59483 2.59932 2.05968 2.59711 2.63717 2.06247 2.64776 2.06156 2.06138 2.67131 2.64509 2.67078 2.64441 2.55910 2.55803 2.61657 2.06362 2.63781 2.06185 2.50418 2.07231 2.63903 2.50255 2.07185 2.61592 2.06180 2.06356 2.06251 2.06799 2.58939 2.07097 2.52882 2.65535 2.08551 2.07207 2.08522 2.10939 2.10709 2.06601 2.08227 2.07382 1.74917 1.98666 1.75329 1.70725 2.13792 2.13412 2.01097 2.14333 2.13488 2.00486 2.10395 2.06285 2.11633 2.10418 2.06351 2.11542 2.04445 2.12002 2.11871 2.11143 2.12427 2.04424 2.14742 2.04142 2.09428 2.14741 2.04003 2.09569 2.10406 2.10245 2.07495 2.10496 2.10157 2.07550 2.08536 2.06301 2.13481 2.04619 2.12775 2.10923 2.15997 2.09508 2.02814 2.10402 2.15861 2.09642 2.02815 2.04679 2.10893 2.12744 2.08568 2.06324 2.13425 2.10521 1.69125 1.62202 1.88025 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-0.00037 -0.00023 -0.00016 -0.00035 -0.00028 0.00000 -0.00000 0.00006 0.00006 0.00005 0.00011 0.00004 0.00004 0.00009 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00012 0.00004 0.00010 0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00011 0.00001 -0.00012 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00011 -0.00001 -0.00009 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00057 -0.00040 -0.00038 -0.00021 -0.00036 -0.00019 0.00037 0.00053 0.00047 0.00045 0.00046 2.30299 2.81081 2.81346 2.85842 3.01815 3.01611 4.05277 2.60802 2.05776 2.59489 2.59930 2.05967 2.59719 2.63721 2.06247 2.64779 2.06156 2.06138 2.67129 2.64509 2.67076 2.64442 2.55909 2.55801 2.61657 2.06362 2.63781 2.06185 2.50418 2.07231 2.63903 2.50256 2.07185 2.61592 2.06180 2.06356 2.06251 2.06799 2.58937 2.07096 2.52876 2.65537 2.08550 2.07207 2.08522 2.10938 2.10709 2.06602 2.08224 2.07378 1.74930 1.98663 1.75344 1.70718 2.13789 2.13414 2.01099 2.14332 2.13489 2.00486 2.10397 2.06284 2.11633 2.10421 2.06349 2.11541 2.04442 2.12004 2.11872 2.11148 2.12427 2.04419 2.14742 2.04143 2.09428 2.14741 2.04003 2.09569 2.10406 2.10244 2.07496 2.10496 2.10156 2.07551 2.08535 2.06302 2.13481 2.04619 2.12775 2.10923 2.15997 2.09508 2.02814 2.10401 2.15860 2.09642 2.02815 2.04679 2.10893 2.12744 2.08567 2.06324 2.13425 2.10521 1.69145 1.62188 1.88017 2.04135 2.04750 2.06161 2.13956 2.10006 2.03877 2.04067 1.93475 1.87086 1.94396 1.90148 1.90743 1.90445 -3.06067 0.09301 0.12071 -3.00880 3.05172 -0.10139 -0.12961 3.00046 -0.27451 2.95610 -2.83800 0.39261 1.61453 -1.43804 -2.51371 0.69156 0.07709 -3.00083 1.88274 -1.19518 2.50827 -0.68546 -0.08541 3.00405 -1.92027 1.16918 -2.94919 1.28126 -0.82684 -0.80906 -2.86179 1.31329 1.21732 -0.83542 -2.94352 -3.09684 0.03440 0.02419 -3.12776 -3.09366 -0.03714 0.02876 3.08527 3.10947 -0.01933 -0.01455 3.13984 3.08819 0.03234 -0.03712 -3.09297 -0.00471 3.13549 -3.13563 0.00457 0.00008 -3.14013 3.12849 -0.01171 -0.01122 -3.10145 3.11793 0.02771 3.11292 -0.02290 -0.01697 3.13038 0.02814 3.10705 -3.10158 -0.02267 -3.11423 0.02247 0.01620 -3.13028 3.09300 0.01403 -3.10990 -0.01958 -0.00137 3.13620 -3.13787 -0.00030 -0.00768 3.13245 3.13790 -0.00515 0.00115 -3.13903 0.01021 -3.13923 -3.12745 0.00629 0.00065 3.13845 -0.00151 3.13407 -3.13516 0.00042 -1.53218 1.50097 0.35096 -2.89907 2.94648 -0.30356 -2.94967 0.08957 1.10786 -3.10210 -1.02003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001793 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.050631e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 36 36 38 39 39 39 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 36 37 38 39 40 41 42 1.2187 1.4874 1.4888 1.5127 1.5971 1.596 2.1447 1.3801 1.0889 1.3731 1.3755 1.0899 1.3743 1.3955 1.0914 1.4011 1.0909 1.0908 1.4136 1.3997 1.4133 1.3994 1.3542 1.3537 1.3846 1.092 1.3959 1.0911 1.3252 1.0966 1.3965 1.3243 1.0964 1.3843 1.0911 1.092 1.0914 1.0943 1.3702 1.0959 1.3382 1.4051 1.1036 1.0965 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 3 3 3 34 34 35 33 33 37 36 38 38 38 40 40 41 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 33 33 33 36 36 36 38 39 39 39 39 39 39 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 34 35 36 35 36 36 37 38 38 39 40 41 42 41 42 42 120.8592 120.7274 118.3736 119.3055 118.8213 100.2199 113.8274 100.4562 97.8182 122.4939 122.2762 115.2203 122.8036 122.3196 114.8699 120.5475 118.1927 121.257 120.5606 118.2304 121.2048 117.1386 121.4683 121.3931 120.9761 121.7118 117.1261 123.0382 116.965 119.9932 123.0375 116.8853 120.0739 120.5537 120.4614 118.8861 120.6051 120.4113 118.9174 119.4821 118.202 122.3154 117.2381 121.9114 120.8502 123.7571 120.039 116.2038 120.5513 123.679 120.116 116.2047 117.2724 120.8327 121.8934 119.5008 118.2148 122.2836 120.6199 96.9016 92.9351 107.7303 116.9607 117.3138 118.1205 122.5858 120.3239 116.8149 116.9205 110.856 107.1929 111.3808 108.9462 109.2851 109.1162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 3 3 34 34 35 35 33 37 36 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 36 36 38 38 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 33 33 33 33 33 33 33 33 33 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 36 36 36 36 36 36 38 38 39 39 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 34 35 36 34 35 36 34 35 36 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 37 38 37 38 37 38 39 39 40 41 -175.3638 5.3277 6.9149 -172.3937 174.8509 -5.8095 -7.4246 171.915 -15.7337 169.3667 -162.6234 22.477 92.4864 -82.4132 -144.0504 39.605 4.4039 -171.9407 107.861 -68.4837 143.7385 -39.2529 -4.8804 172.1282 -110.0035 67.0051 -168.9764 73.4108 -47.3779 -46.3589 -163.9718 75.2395 69.7449 -47.868 -168.6567 -177.4357 1.9716 1.3843 -179.2085 -177.2516 -2.1262 1.6482 176.7736 178.1585 -1.1085 -0.8339 179.8991 176.9394 1.8523 -2.1271 -177.2142 -0.2698 179.6506 -179.6587 0.2617 0.0049 -179.9156 179.2498 -0.6707 -0.6497 -177.7024 178.6387 1.586 178.3589 -1.3112 -0.9718 179.3581 1.6188 178.0204 -177.7005 -1.299 -178.4322 1.2877 0.9281 -179.352 177.2092 0.8042 -178.1791 -1.1205 -0.0781 179.6905 -179.7861 -0.0174 -0.4395 179.4759 179.7892 -0.2953 0.0652 -179.8532 0.5839 -179.8653 -179.1909 0.3599 0.0373 179.8202 -0.086 179.5702 -179.6317 0.0245 -87.7546 86.0225 20.1303 -166.0925 168.8413 -17.3815 -169.0249 5.1014 63.4484 -177.7629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0366168278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.03319999999985 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0.3060476 0.2108239 0.1536497 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= 459 459 459 459 459 MxSgAt= 42 MxSgA2= 42. 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= 459 459 459 459 459 MxSgAt= 42 MxSgA2= 42. 1 0.7920 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12657 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 123 vectors produced by pass 0 Test12= 6.03D-14 1.00D-09 XBig12= 3.21D-01 1.42D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.03D-14 1.00D-09 XBig12= 1.81D-01 6.51D-02. 123 vectors produced by pass 2 Test12= 6.03D-14 1.00D-09 XBig12= 2.92D-03 9.33D-03. 123 vectors produced by pass 3 Test12= 6.03D-14 1.00D-09 XBig12= 7.01D-05 1.76D-03. 123 vectors produced by pass 4 Test12= 6.03D-14 1.00D-09 XBig12= 2.02D-06 1.61D-04. 123 vectors produced by pass 5 Test12= 6.03D-14 1.00D-09 XBig12= 2.77D-08 1.84D-05. 123 vectors produced by pass 6 Test12= 6.03D-14 1.00D-09 XBig12= 3.06D-10 1.30D-06. 92 vectors produced by pass 7 Test12= 6.03D-14 1.00D-09 XBig12= 2.54D-12 1.09D-07. 28 vectors produced by pass 8 Test12= 6.03D-14 1.00D-09 XBig12= 2.56D-14 1.05D-08. 1 vectors produced by pass 9 Test12= 6.03D-14 1.00D-09 XBig12= 2.01D-15 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 982 with 129 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 396.537 9.142 329.204 27.810 4.831 210.922 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H C H H C H O C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 -0.00553 0.01756 0.05632 0.03122 0.02646 -0.02575 -0.00261 -0.02212 -0.00229 0.03734 0.00113 0.00086 -0.00313 -0.03232 0.00712 0.00480 -0.01728 -0.01974 -0.00522 0.00602 -0.00563 0.00708 0.00020 -0.00048 0.00028 -0.00672 0.00754 -0.00654 0.00740 0.00028 0.00031 -0.00061 -0.04624 0.00455 0.00478 0.08095 -0.00644 0.03944 -0.00156 0.00092 -0.00018 0.00110 -6.21516 -10.64259 80.78743 35.09467 29.74122 -28.94360 -11.65030 -24.86671 -10.21718 41.97550 5.06375 3.86626 -13.99339 -10.44400 8.00923 5.39946 -19.42386 -22.19605 -5.86313 6.77102 -6.32408 2.28817 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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 6 8 5 6 6 6 1 6 1 6 1 1 1 7 6 6 6 6 6 6 6 7 1 1 1 6 6 6 7 1 1 1 6 1 1 6 1 8 6 1 1 1 -0.000003657 0.000001172 0.000001611 0.000002479 -0.000001013 0.000000577 -0.001291423 0.000063619 0.004151929 0.000002877 -0.000000390 -0.000001430 0.000000794 0.000000710 0.000000661 -0.000001180 0.000001330 0.000000081 -0.000000469 -0.000000474 0.000000591 -0.000001195 -0.000001003 -0.000000097 -0.000001122 0.000000765 -0.000001162 0.000002253 0.000000694 0.000000511 0.000000186 -0.000001062 -0.000001051 -0.000000117 0.000000457 0.000001027 -0.000000672 0.000000114 -0.000000170 -0.000002904 -0.000000929 0.000000333 -0.000001017 -0.000000093 0.000000043 0.000000965 -0.000001567 0.000000499 0.000000790 -0.000004600 -0.000005297 -0.000000445 -0.000000845 -0.000000313 -0.000000962 0.000001760 -0.000002107 0.000003009 -0.000002092 0.000001108 -0.000001968 -0.000002577 -0.000003539 0.000000158 0.000003895 0.000001483 0.000000067 -0.000000319 0.000000147 0.000000378 0.000000319 -0.000001057 0.000000446 0.000000172 0.000000527 -0.000000851 -0.000000688 -0.000000836 0.000000182 0.000000903 0.000001347 -0.000000151 -0.000003127 0.000000169 0.000002454 0.000000771 0.000001762 -0.000000277 0.000000308 0.000000853 -0.000000211 -0.000000129 0.000001690 -0.000000149 -0.000000222 0.000000753 0.001296803 -0.000062195 -0.004144506 -0.000002882 0.000002401 -0.000000921 -0.000002317 0.000000688 -0.000002072 -0.000006344 -0.000002070 -0.000002721 0.000001804 0.000000459 0.000000342 0.000006877 0.000002387 0.000001717 -0.000003803 0.000001357 -0.000001487 0.000000592 0.000000416 0.000000591 0.000000454 0.000000816 -0.000001171 0.000000547 -0.000000118 -0.000000414 0.004151929 0.000547528 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7925 0.7926 open 1 1 1 -1072.65160455290 -1072.65161770206 -0.000013149157 -1072.65161878198 -0.000001079922 -1072.65161887612 -0.000000094144 -1072.65161891945 -0.000000043328 -1072.65161894666 -0.000000027213 -1072.65161897084 -0.000000024180 -1072.65161899072 -0.000000019879 -1072.65161899619 -0.000000005471 -1072.65161899703 -0.000000000843 -1072.65161899722 -0.000000000187 -1072.65161899730 -0.000000000077 -1072.65161899729 0.000000000009 -1072.65161899731 -0.000000000023 -1072.65161900 14 0.7926 1.061570451050e+03 -6.736356971968e+03 2.479902950292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429450 LenY= 1572217390 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. 0.7926 (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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H C H H C H O C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 -0.00541 0.01683 0.05262 0.03586 0.03206 -0.03024 -0.00306 -0.02708 -0.00278 0.04556 0.00130 0.00107 -0.00382 -0.03171 0.00697 0.00503 -0.01706 -0.02018 -0.00511 0.00593 -0.00550 0.00734 0.00020 -0.00047 0.00028 -0.00658 0.00737 -0.00641 0.00712 0.00027 0.00031 -0.00060 -0.03598 0.00382 0.00428 0.06662 -0.00536 0.03325 -0.00045 0.00069 -0.00015 0.00083 -6.07695 -10.19944 75.46975 40.31174 36.04362 -33.99597 -13.69253 -30.44539 -12.41650 51.22271 5.81191 4.78724 -17.06051 -10.24564 7.83337 5.65647 -19.17882 -22.68495 -5.74285 6.66338 -6.18715 2.36999 0.89854 -2.10236 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0.72047 0.72420 0.72864 0.73300 0.73803 0.73995 0.74256 0.75249 0.75372 0.75521 0.75931 0.76070 0.77537 0.77689 0.78375 0.78870 0.79444 0.80239 0.80702 0.80961 0.81736 0.81885 0.82435 0.83091 0.83378 0.83560 0.83946 0.84761 0.85248 0.86347 0.86875 0.87106 0.88078 0.89706 0.90083 0.90456 0.91622 0.92765 0.93545 0.96598 0.97463 0.98638 0.99985 1.01418 1.02543 1.02805 1.03404 1.05624 1.07833 1.09956 1.11683 1.11877 1.12995 1.14890 1.15618 1.17114 1.18037 1.18531 1.21029 1.21302 1.23571 1.23809 1.25224 1.25991 1.27301 1.27466 1.28194 1.28875 1.29774 1.30793 1.31454 1.32730 1.33517 1.34040 1.34224 1.34397 1.34669 1.35732 1.37014 1.37557 1.38276 1.39167 1.39615 1.40535 1.41365 1.42634 1.44415 1.44864 1.46230 1.47541 1.48346 1.49486 1.51214 1.52651 1.53758 1.54739 1.57815 1.58693 1.59541 1.59881 1.62194 1.65543 1.66365 1.68705 1.69735 1.72658 1.73471 1.74393 1.76017 1.78191 1.78400 1.78966 1.79119 1.80027 1.80320 1.80904 1.81525 1.82017 1.83003 1.83177 1.84325 1.84556 1.84906 1.85606 1.86178 1.86272 1.86462 1.86816 1.87670 1.88636 1.88707 1.89267 1.90960 1.91548 1.93578 1.94471 1.94917 1.95683 1.96708 1.98505 1.98921 2.00852 2.01067 2.01521 2.02214 2.02378 2.02759 2.03335 2.03823 2.05053 2.05402 2.07410 2.07503 2.08729 2.09367 2.10004 2.11327 2.11441 2.12785 2.13385 2.15069 2.16287 2.16665 2.20318 2.21740 2.22231 2.23298 2.23964 2.25627 2.26956 2.27484 2.28340 2.29615 2.30127 2.31342 2.33248 2.34270 2.35346 2.36708 2.37576 2.38687 2.40305 2.41434 2.41842 2.42878 2.43221 2.43975 2.46369 2.46818 2.47879 2.49315 2.50274 2.51080 2.51852 2.52522 2.52917 2.53797 2.54900 2.55134 2.56243 2.58334 2.61239 2.67230 2.67445 2.68838 2.69281 2.71768 2.73590 2.74690 2.75238 2.75815 2.76399 2.79779 2.80606 2.81233 2.81770 2.82646 2.82785 2.83828 2.85733 2.86230 2.86568 2.88131 2.90360 2.91320 2.91822 2.94591 2.95671 2.98632 3.01528 3.01666 3.02321 3.05452 3.07005 3.07109 3.10148 3.10198 3.11663 3.12798 3.19339 3.19985 3.20267 3.21097 3.23054 3.23417 3.24705 3.24761 3.39158 3.44055 3.47975 3.49681 3.52600 3.67568 3.68387 3.73569 3.76265 3.76919 2-A. -1.76796481e+00 2.54701852e-01 1.53015348e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4937 0.6474 0.3889 4.5567 -136.0136 -125.0995 -145.4499 -7.3022 4.6751 2.5792 -0.4926 10.4215 -9.9289 -7.3022 4.6751 2.5792 -135.9858 11.6053 12.1908 16.6724 -16.8600 7.9598 -17.7339 8.2801 3.0142 -16.2535 -5226.5453 -3119.0712 -1202.4006 -149.8826 50.9819 8.9648 -34.5881 -40.6455 16.2896 -1313.5116 -1043.6939 -805.6181 41.5536 11.3821 -16.5261 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -1072.651619 0.792609 0. 0.751345 4.798E-9 3.201E-6 -0.4462026,7.8006698,-7.3544671,-5.3918356,3.4409942,2.0204427 C01[X(C19H17B1N3O2)] -1.7657889 0.2673366 0.1565475 0.000002217 0.000000506 -0.000001145 -0.000002303 -0.000001263 0.000001547 -0.000008907 0.000001002 0.000004362 -0.000012935 0.000004099 -0.000000785 -0.000006491 -0.000010997 -0.000002538 0.000006169 0.000005504 0.000002017 0.000000162 0.000001007 -0.000002396 0.000006264 -0.000001173 0.000004117 -0.000000869 -0.000000462 0.000000678 -0.000007345 -0.000002633 -0.000003667 0.000000219 0.000000188 -0.000000350 -0.000000074 -0.000000307 0.000000743 -0.000000006 -0.000000204 0.000000177 0.000013132 0.000004451 0.000001367 -0.000001736 -0.000000708 0.000001626 -0.000002344 -0.000000850 0.000000024 0.000002021 0.000003351 -0.000000345 0.000001210 -0.000005605 0.000001613 0.000000425 0.000000257 -0.000001074 0.000000084 -0.000000530 -0.000000840 0.000001108 -0.000000318 -0.000001390 0.000005236 0.000002620 -0.000003640 0.000000378 -0.000000622 -0.000000383 0.000000517 -0.000000462 -0.000001009 0.000000493 -0.000000131 -0.000001344 0.000000096 -0.000000347 0.000001015 -0.000000797 0.000000141 0.000000914 -0.000000063 -0.000001023 0.000000333 0.000000582 0.000002137 -0.000000821 -0.000000092 -0.000000108 0.000000757 -0.000000501 0.000000049 0.000001109 -0.000000496 -0.000000261 0.000001304 0.000000391 0.000002241 0.000000241 -0.000000936 0.000001166 -0.000000079 0.000001275 0.000000426 0.000002937 -0.000000156 -0.000006158 -0.000002784 -0.000003665 -0.000003161 0.000004503 0.000009547 0.000003910 -0.000002399 -0.000004453 0.000004139 0.000000509 0.000002017 -0.000001050 -0.000004122 0.000000171 0.000000766 -0.000000490 0.000000456 0.000000412 -0.000000293 313.03319999999985 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;33,39,36,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,3.3/rA:42nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s33;s33;s36;s36;s38;s39;s39;s39;/rC:2.9916,.4385,-.3029;4.1749,.6697,-.4804;.021,-.1565,-.0546;-2.133,.4845,-1.1775;-1.7256,-1.7989,-.8381;-3.3569,.2019,-1.7495;-1.7778,1.5031,-1.0294;-2.9404,-2.1212,-1.3971;-1.0457,-2.5473,-.4312;-3.7951,-1.1174,-1.8716;-3.9711,1.0366,-2.0918;-3.2219,-3.174,-1.4483;-4.7619,-1.3575,-2.316;-1.2865,-.5009,-.7328;2.5143,-.9478,-.0523;1.9954,1.5447,-.2806;.6025,1.3253,-.1846;1.1459,-1.2824,.0648;2.497,2.8494,-.3458;1.6201,3.9199,-.2959;.26,3.6269,-.183;-.226,2.3952,-.1305;3.5774,2.9833,-.4303;1.9682,4.953,-.3386;-.4742,4.4398,-.131;1.739,-3.4941,.4754;3.1072,-3.2433,.3511;3.4915,-1.9408,.0828;.8066,-2.5636,.34;4.5392,-1.652,-.0236;1.3836,-4.5065,.7008;3.836,-4.0465,.4699;-.6046,-.1504,1.9969;.3016,.2971,2.409;-.6809,-1.2414,2.0354;-1.7603,.5811,2.0786;-1.7623,1.667,2.2266;-2.9448,.0003,1.8544;-4.0554,.8507,1.7215;-3.946,1.505,.8396;-4.9372,.2134,1.5848;-4.1955,1.4731,2.6219; Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 120 C1[X(C19H17BN3O2)] 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 0 313.03319999999985 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;33,39,36,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,3.3/rA:42nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s33;s33;s36;s36;s38;s39;s39;s39;/rC:2.9916,.4385,-.3029;4.1749,.6697,-.4804;.021,-.1565,-.0546;-2.133,.4845,-1.1775;-1.7256,-1.7989,-.8381;-3.3569,.2019,-1.7495;-1.7778,1.5031,-1.0294;-2.9404,-2.1212,-1.3971;-1.0457,-2.5473,-.4312;-3.7951,-1.1174,-1.8716;-3.9711,1.0366,-2.0918;-3.2219,-3.174,-1.4483;-4.7619,-1.3575,-2.316;-1.2865,-.5009,-.7328;2.5143,-.9478,-.0523;1.9954,1.5447,-.2806;.6025,1.3253,-.1846;1.1459,-1.2824,.0648;2.497,2.8494,-.3458;1.6201,3.9199,-.2959;.26,3.6269,-.183;-.226,2.3952,-.1305;3.5774,2.9833,-.4303;1.9682,4.953,-.3386;-.4742,4.4398,-.131;1.739,-3.4941,.4754;3.1072,-3.2433,.3511;3.4915,-1.9408,.0828;.8066,-2.5636,.34;4.5392,-1.652,-.0236;1.3836,-4.5065,.7008;3.836,-4.0465,.4699;-.6046,-.1504,1.9969;.3016,.2971,2.409;-.6809,-1.2414,2.0354;-1.7603,.5811,2.0786;-1.7623,1.667,2.2266;-2.9448,.0003,1.8544;-4.0554,.8507,1.7215;-3.946,1.505,.8396;-4.9372,.2134,1.5848;-4.1955,1.4731,2.6219; 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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_TS_OMe.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 1 1 1 3 3 3 3 4 4 4 5 5 5 6 6 8 8 10 15 15 16 16 17 18 19 19 20 20 21 21 26 26 26 27 27 28 33 33 33 36 36 38 39 39 39 2 15 16 14 17 18 33 6 7 14 8 9 14 10 11 10 12 13 18 28 17 19 22 29 20 23 21 24 22 25 27 29 31 28 32 30 34 35 36 37 38 39 40 41 42 1.2187 1.4874 1.4888 1.5127 1.5971 1.596 2.1447 1.3801 1.0889 1.3731 1.3755 1.0899 1.3743 1.3955 1.0914 1.4011 1.0909 1.0908 1.4136 1.3997 1.4133 1.3994 1.3542 1.3537 1.3846 1.092 1.3959 1.0911 1.3252 1.0966 1.3965 1.3243 1.0964 1.3843 1.0911 1.092 1.0914 1.0943 1.3702 1.0959 1.3382 1.4051 1.1036 1.0965 1.1035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 15 14 14 14 17 17 18 6 6 7 8 8 9 4 4 10 5 5 10 6 6 8 3 3 4 1 1 18 1 1 17 3 3 16 3 3 15 16 16 20 19 19 21 20 20 22 17 27 27 29 26 26 28 15 15 27 18 3 3 3 34 34 35 33 33 37 36 38 38 38 40 40 41 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 26 26 26 27 27 27 28 28 28 29 33 33 33 33 33 33 36 36 36 38 39 39 39 39 39 39 15 16 16 17 18 33 18 33 33 7 14 14 9 14 14 10 11 11 10 12 12 8 13 13 4 5 5 18 28 28 17 19 19 16 22 22 15 29 29 20 23 23 21 24 24 22 25 25 21 29 31 31 28 32 32 27 30 30 26 34 35 36 35 36 36 37 38 38 39 40 41 42 41 42 42 120.8592 120.7274 118.3736 119.3055 118.8213 100.2199 113.8274 100.4562 97.8182 122.4939 122.2762 115.2203 122.8036 122.3196 114.8699 120.5475 118.1927 121.257 120.5606 118.2304 121.2048 117.1386 121.4683 121.3931 120.9761 121.7118 117.1261 123.0382 116.965 119.9932 123.0375 116.8853 120.0739 120.5537 120.4614 118.8861 120.6051 120.4113 118.9174 119.4821 118.202 122.3154 117.2381 121.9114 120.8502 123.7571 120.039 116.2038 120.5513 123.679 120.116 116.2047 117.2724 120.8327 121.8934 119.5008 118.2148 122.2836 120.6199 96.9016 92.9351 107.7303 116.9607 117.3138 118.1205 122.5858 120.3239 116.8149 116.9205 110.856 107.1929 111.3808 108.9462 109.2851 109.1162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 16 16 2 2 15 15 17 17 18 18 33 33 14 14 18 18 33 33 14 14 17 17 33 33 14 14 14 17 17 17 18 18 18 7 7 14 14 6 6 7 7 9 9 14 14 8 8 9 9 4 4 11 11 5 5 12 12 1 1 28 28 1 1 18 18 1 1 19 19 1 1 17 17 3 16 3 15 16 16 23 23 19 19 24 24 20 25 29 29 31 31 27 31 26 26 32 32 3 3 34 34 35 35 33 37 36 36 36 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 18 18 19 19 19 19 20 20 20 20 21 21 26 26 26 26 26 26 27 27 27 27 33 33 33 33 33 33 36 36 38 38 38 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 33 33 33 33 33 33 33 33 33 6 6 6 6 14 14 14 14 8 8 8 8 14 14 14 14 10 10 10 10 10 10 10 10 18 18 18 18 28 28 28 28 17 17 17 17 19 19 19 19 22 22 29 29 20 20 20 20 21 21 21 21 22 22 27 27 27 27 29 29 28 28 28 28 36 36 36 36 36 36 38 38 39 39 39 18 28 18 28 17 19 17 19 4 5 4 5 4 5 16 22 16 22 16 22 15 29 15 29 15 29 34 35 36 34 35 36 34 35 36 10 11 10 11 3 5 3 5 10 12 10 12 3 4 3 4 8 13 8 13 6 13 6 13 3 29 3 29 27 30 27 30 3 22 3 22 20 23 20 23 21 21 26 26 21 24 21 24 22 25 22 25 17 17 28 32 28 32 18 18 15 30 15 30 37 38 37 38 37 38 39 39 40 41 42 -175.3638 5.3277 6.9149 -172.3937 174.8509 -5.8095 -7.4246 171.915 -15.7337 169.3667 -162.6234 22.477 92.4864 -82.4132 -144.0504 39.605 4.4039 -171.9407 107.861 -68.4837 143.7385 -39.2529 -4.8804 172.1282 -110.0035 67.0051 -168.9764 73.4108 -47.3779 -46.3589 -163.9718 75.2395 69.7449 -47.868 -168.6567 -177.4357 1.9716 1.3843 -179.2085 -177.2516 -2.1262 1.6482 176.7736 178.1585 -1.1085 -0.8339 179.8991 176.9394 1.8523 -2.1271 -177.2142 -0.2698 179.6506 -179.6587 0.2617 0.0049 -179.9156 179.2498 -0.6707 -0.6497 -177.7024 178.6387 1.586 178.3589 -1.3112 -0.9718 179.3581 1.6188 178.0204 -177.7005 -1.299 -178.4322 1.2877 0.9281 -179.352 177.2092 0.8042 -178.1791 -1.1205 -0.0781 179.6905 -179.7861 -0.0174 -0.4395 179.4759 179.7892 -0.2953 0.0652 -179.8532 0.5839 -179.8653 -179.1909 0.3599 0.0373 179.8202 -0.086 179.5702 -179.6317 0.0245 -87.7546 86.0225 20.1303 -166.0925 168.8413 -17.3815 -169.0249 5.1014 63.4484 -177.7629 -58.4697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.02347 0.00089 0.00141 0.00264 0.00497 0.00648 0.00912 0.01070 0.01301 0.01344 0.01617 0.01712 0.01726 0.01917 0.01974 0.02019 0.02048 0.02103 0.02223 0.02306 0.02378 0.02472 0.02528 0.02703 0.02741 0.02788 0.02821 0.02919 0.02921 0.02956 0.03019 0.03210 0.03367 0.03965 0.03969 0.04197 0.04658 0.05149 0.05843 0.05940 0.07099 0.08492 0.08552 0.10676 0.10708 0.10731 0.11014 0.11373 0.11673 0.11703 0.12000 0.12154 0.12549 0.13224 0.13247 0.13283 0.13784 0.14092 0.15741 0.16023 0.18774 0.18859 0.19119 0.19133 0.19897 0.20041 0.20284 0.20931 0.21043 0.21175 0.22006 0.22066 0.22324 0.22921 0.23163 0.23374 0.26438 0.27668 0.29346 0.30312 0.32030 0.33456 0.33691 0.34547 0.35041 0.35350 0.35427 0.35869 0.36078 0.36226 0.36473 0.36614 0.36658 0.36673 0.36682 0.36734 0.36864 0.36888 0.37225 0.38304 0.40390 0.41416 0.42072 0.42886 0.44050 0.44981 0.45166 0.47081 0.47238 0.47483 0.47508 0.49767 0.52423 0.52568 0.53502 0.54698 0.56725 0.57226 0.72203 0.85441 R7 D102 D105 D103 D104 1 -0.78582 0.19499 -0.19434 0.17351 -0.17286 A62 D9 A61 D23 D17 Angle between quadratic step and forces= 68.14 degrees. 1 2 0.00030985 0.00000004 0.00000002 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 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 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 2.30301 2.81080 2.81345 2.85851 3.01810 3.01605 4.05290 2.60805 2.05777 2.59483 2.59932 2.05968 2.59711 2.63717 2.06247 2.64776 2.06156 2.06138 2.67131 2.64509 2.67078 2.64441 2.55910 2.55803 2.61657 2.06362 2.63781 2.06185 2.50418 2.07231 2.63903 2.50255 2.07185 2.61592 2.06180 2.06356 2.06251 2.06799 2.58939 2.07097 2.52882 2.65535 2.08551 2.07207 2.08522 2.10939 2.10709 2.06601 2.08227 2.07382 1.74917 1.98666 1.75329 1.70725 2.13792 2.13412 2.01097 2.14333 2.13488 2.00486 2.10395 2.06285 2.11633 2.10418 2.06351 2.11542 2.04445 2.12002 2.11871 2.11143 2.12427 2.04424 2.14742 2.04142 2.09428 2.14741 2.04003 2.09569 2.10406 2.10245 2.07495 2.10496 2.10157 2.07550 2.08536 2.06301 2.13481 2.04619 2.12775 2.10923 2.15997 2.09508 2.02814 2.10402 2.15861 2.09642 2.02815 2.04679 2.10893 2.12744 2.08568 2.06324 2.13425 2.10521 1.69125 1.62202 1.88025 2.04135 2.04751 2.06159 2.13953 2.10005 2.03880 2.04065 1.93480 1.87087 1.94396 1.90147 1.90738 1.90444 -3.06068 0.09299 0.12069 -3.00884 3.05172 -0.10139 -0.12958 3.00048 -0.27460 2.95601 -2.83831 0.39230 1.61419 -1.43838 -2.51415 0.69124 0.07686 -3.00093 1.88253 -1.19527 2.50871 -0.68509 -0.08518 3.00420 -1.91992 1.16946 -2.94919 1.28126 -0.82690 -0.80912 -2.86185 1.31318 1.21728 -0.83545 -2.94361 -3.09684 0.03441 0.02416 -3.12778 -3.09362 -0.03711 0.02877 3.08528 3.10945 -0.01935 -0.01455 3.13983 3.08817 0.03233 -0.03713 -3.09297 -0.00471 3.13549 -3.13564 0.00457 0.00009 -3.14012 3.12850 -0.01171 -0.01134 -3.10149 3.11783 0.02768 3.11295 -0.02288 -0.01696 3.13039 0.02825 3.10704 -3.10146 -0.02267 -3.11423 0.02247 0.01620 -3.13028 3.09288 0.01404 -3.10981 -0.01956 -0.00136 3.13619 -3.13786 -0.00030 -0.00767 3.13245 3.13791 -0.00515 0.00114 -3.13903 0.01019 -3.13924 -3.12747 0.00628 0.00065 3.13846 -0.00150 3.13409 -3.13516 0.00043 -1.53161 1.50138 0.35134 -2.89886 2.94684 -0.30336 -2.95004 0.08904 1.10738 -3.10255 -1.02049 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00000 0.00000 0.00004 0.00001 -0.00007 -0.00007 -0.00007 -0.00008 0.00009 0.00009 0.00010 0.00010 -0.00013 -0.00010 -0.00002 0.00001 -0.00002 0.00001 0.00010 0.00004 -0.00000 -0.00006 -0.00005 -0.00011 -0.00008 -0.00007 0.00002 0.00003 0.00001 0.00002 0.00032 0.00030 0.00034 0.00035 0.00034 0.00037 0.00033 0.00031 0.00035 -0.00004 -0.00005 0.00004 0.00003 -0.00001 -0.00004 0.00006 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00006 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00007 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00028 -0.00020 -0.00019 -0.00011 -0.00019 -0.00011 0.00009 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0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.115810e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 460 A 435 A 435 744 460 87 86 2122.2686367751 42 42 42 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 -0.0366851469 0.000000 1.218698 0.000000 3.039773 4.256661 0.000000 5.198940 6.349080 2.512302 0.000000 5.248344 6.406181 2.522391 2.344169 0.000000 6.515479 7.652273 3.796194 1.380121 2.737674 0.000000 4.940442 6.035773 2.634371 1.088926 3.307981 2.169144 0.000000 6.552747 7.697932 3.799034 2.736729 1.375502 2.386316 3.823952 0.000000 5.023124 6.132465 2.645008 3.306217 1.089934 3.825904 4.159289 2.168959 0.000000 7.137253 8.285533 4.334422 2.410400 2.411433 1.395530 3.412591 1.401134 3.417337 0.000000 7.213636 8.311949 4.637927 2.125831 3.828064 1.091411 2.481319 3.393637 4.915278 2.172392 0.000000 7.277997 8.391875 4.643714 3.826626 2.121727 3.391973 4.912827 1.090928 2.482490 2.176504 4.324863 0.000000 8.209437 9.345906 5.425180 3.405854 3.405557 2.174116 4.329360 2.178396 4.333364 1.090835 2.531289 2.534590 0.000000 4.401049 5.591155 1.512660 1.373124 1.374332 2.411255 2.084578 2.408767 2.082470 2.823094 3.379059 3.376809 3.913919 0.000000 1.487410 2.357371 2.615876 4.991511 4.395361 6.218736 5.038180 5.739300 3.921224 6.568607 7.082183 6.309398 7.631200 3.886976 0.000000 1.488811 2.357105 2.615936 4.355707 5.033539 5.710244 3.846936 6.248788 5.100535 6.568626 6.255942 7.130824 7.630589 3.893509 2.556104 0.000000 2.551148 3.644137 1.597110 3.029181 3.950737 4.403093 2.531949 5.089300 4.216039 5.305762 4.963670 6.038733 6.365280 2.684005 2.973144 1.413317 0.000000 2.550157 3.644584 1.596022 3.926369 3.054149 5.076357 4.183744 4.420270 2.578635 5.309400 6.017626 4.994498 6.369908 2.676404 1.413594 2.972043 2.675364 0.000000 2.461507 2.754064 3.905193 5.265132 6.299213 6.576231 4.533557 7.441619 6.456231 7.592972 6.940469 8.378653 8.618049 5.068427 3.808556 1.399363 2.436769 4.366418 0.000000 3.741775 4.138197 4.385403 5.163827 6.647756 6.380129 4.233693 7.648892 6.996396 7.561785 6.542119 8.665740 8.524136 5.308709 4.955077 2.404704 2.789173 5.236228 1.384631 0.000000 4.200192 4.915269 3.793037 4.073130 5.814754 5.221683 3.062563 6.690084 6.315640 6.465521 5.315542 7.744407 7.390062 4.442140 5.101589 2.712300 2.326870 4.994660 2.373788 1.395871 0.000000 3.769802 4.740052 2.564685 2.895452 4.510001 4.151329 2.002900 5.419397 5.019037 5.301640 4.440452 6.459639 6.279554 3.142406 4.323288 2.383382 1.354220 3.929954 2.768992 2.400042 1.325156 0.000000 2.614479 2.390046 4.758960 6.277912 7.152563 7.586899 5.588221 8.335092 7.208458 8.558452 7.970584 9.229265 9.588699 5.990754 4.089817 2.143607 3.414618 4.934937 1.092018 2.174010 3.388309 3.860324 0.000000 4.629216 4.820446 5.475336 6.123085 7.712549 7.274630 5.139227 8.675270 8.083816 8.509738 7.327150 9.706532 9.435427 6.363504 5.932941 3.408977 3.879326 6.302315 2.169067 1.091085 2.168158 3.376483 2.545158 0.000000 5.296359 5.995818 4.623458 4.414901 6.402160 5.374825 3.336231 7.122624 7.016871 6.703722 5.258742 8.200856 7.534373 5.043069 6.161408 3.808252 3.295729 5.950275 3.376845 2.164157 1.096619 2.059604 4.315845 2.504366 0.000000 4.200040 4.917803 3.791095 5.792588 4.074658 6.676726 6.293187 5.223821 3.077844 6.463985 7.728077 5.330441 7.390463 4.424074 2.713569 5.101632 4.995441 2.326425 6.441219 7.454938 7.302685 6.237966 6.793915 8.489379 8.259087 0.000000 3.741246 4.140443 4.383813 6.610074 5.182359 7.620107 6.949598 6.394462 4.282889 7.556522 8.624814 6.580265 8.520120 5.291477 2.404947 4.955800 5.237658 2.788190 6.162744 7.344457 7.455931 6.567705 6.293064 8.303801 8.490489 1.396516 0.000000 2.461652 2.756633 3.904747 6.253450 5.299700 7.405968 6.392367 6.602454 4.606350 7.588908 8.323681 6.995314 8.614697 5.056409 1.399723 3.810359 4.368686 2.436331 4.911098 6.163822 6.442966 5.715415 4.951515 7.072681 7.515573 2.374477 1.384284 0.000000 3.768331 4.740595 2.562603 4.498278 2.895615 5.417354 5.009147 4.153666 2.006473 5.306336 6.457599 4.449580 6.286209 3.128266 2.383522 4.321584 3.929430 1.353653 5.712114 6.565141 6.236473 5.086913 6.248133 7.636055 7.135043 1.324294 2.398988 2.768202 0.000000 2.615953 2.394077 4.759385 7.100330 6.319288 8.292362 7.132329 7.619163 5.670908 8.553406 9.161363 8.036203 9.583957 5.980488 2.144044 4.093368 4.938426 3.414531 4.953500 6.296085 6.797282 6.252859 4.751462 7.094754 7.890188 3.388739 2.173343 1.091986 3.859526 0.000000 5.295871 5.998337 4.620596 6.387816 4.400710 7.116495 7.007322 5.365405 3.319814 6.702325 8.197363 5.253981 7.535510 5.022821 3.809229 6.160680 5.950143 3.294840 7.512947 8.488387 8.258013 7.135459 7.886042 9.534400 9.174892 1.096375 2.165355 3.377583 2.058657 4.316366 0.000000 4.628786 4.822936 5.473741 7.672886 6.139579 8.643607 8.034942 7.287832 5.185630 8.502666 9.661821 7.365764 9.429524 6.344860 3.409071 5.934009 6.304025 3.878317 7.071934 8.304200 8.490853 7.639099 7.091947 9.226821 9.537074 2.168533 1.091058 2.168546 3.375442 2.543977 2.505860 0.000000 4.309104 5.445471 2.144704 3.579956 3.465777 4.662039 3.642623 4.567186 3.440286 5.106781 5.427700 5.278397 6.110751 2.835332 3.816070 3.849681 2.897205 2.842235 4.909839 5.174283 4.446014 3.339038 5.761984 6.174034 5.061089 4.357466 5.104068 4.862783 3.249581 5.726722 4.960630 6.101623 0.000000 3.822393 4.846675 2.520624 4.338844 4.364260 5.539528 4.195296 5.553834 4.239453 6.091518 6.249790 6.272312 7.120537 3.609678 3.536091 3.414589 2.806190 2.950047 4.350031 4.709503 4.219869 3.336084 5.099835 5.657247 4.920880 4.492018 4.963931 4.538130 3.566392 5.260587 5.211822 5.926135 1.091434 0.000000 4.666589 5.793151 2.457169 3.925590 3.107967 4.854845 4.257734 4.202559 2.814757 4.997794 5.748808 4.725219 5.966810 2.928838 3.828064 4.504283 3.628186 2.687383 5.701189 6.112956 5.431985 4.257094 6.485453 7.143146 6.083726 3.655699 4.603672 4.659436 2.614372 5.626483 4.087038 5.542708 1.094333 1.863282 0.000000 5.317189 6.463997 2.875282 3.278760 3.764683 4.164950 3.241845 4.557988 4.073936 4.756961 4.742054 5.354966 5.663902 3.049464 5.015033 4.538650 3.355393 3.996719 5.398787 5.311539 4.297984 3.244202 6.368379 6.233612 4.628749 5.605612 6.426722 6.158275 4.415927 7.006400 6.137262 7.437839 1.370245 2.107437 2.118643 0.000000 5.523353 6.601011 3.421831 3.622714 4.626731 4.527558 3.260172 5.373050 5.033713 5.355392 4.891344 6.250632 6.227401 3.699284 5.506358 4.519011 3.394576 4.672226 5.114367 4.783238 3.706351 2.906308 6.107749 5.594199 3.860824 6.477875 7.165214 6.724148 5.296783 7.469133 7.094814 8.189691 2.167042 2.483838 3.108819 1.095910 0.000000 6.331464 7.522672 3.530551 3.175828 3.460215 3.632965 3.454939 3.882346 3.914206 3.981805 4.207116 4.589151 4.747339 3.113689 5.859747 5.599033 4.300801 4.645621 6.524687 6.389495 5.251095 4.131267 7.527171 7.312793 5.454808 6.004228 7.029052 6.952154 4.789521 7.890984 6.354269 8.017046 2.349447 3.306813 2.588445 1.338192 2.077237 0.000000 7.343661 8.521769 4.559202 3.497741 4.358955 3.599581 3.630534 4.449866 5.023924 4.105071 3.818810 5.190467 4.655832 3.939305 7.038678 6.411133 5.055196 5.860786 7.155590 6.760277 5.473300 4.525461 8.212126 7.573449 5.397982 7.348909 8.363174 8.211841 6.099605 9.120153 7.702261 9.371487 3.603723 4.445562 3.982891 2.338350 2.485955 1.405148 0.000000 7.111476 8.269802 4.392839 2.897748 4.319814 2.957779 2.862534 4.377592 5.142793 3.774935 2.968686 5.258497 4.337880 3.683673 6.967590 6.046178 4.665825 5.856377 6.687601 6.172684 4.820591 3.946080 7.771730 6.946538 4.648435 7.579151 8.516620 8.231804 6.276130 9.094528 8.035051 9.566395 3.904504 4.686609 4.431035 2.676940 2.592066 2.072815 1.103602 0.000000 8.153514 9.354351 5.235243 3.945493 4.498225 3.689849 4.298704 4.281236 5.179744 3.875806 3.889535 4.859679 4.208861 4.382850 7.717079 7.301523 5.920726 6.446049 8.120457 7.763530 6.464289 5.467828 9.177762 8.593444 6.381522 7.716759 8.842115 8.828316 6.500134 9.791253 7.937959 9.816265 4.367362 5.303878 4.520602 3.235978 3.550306 2.021778 1.096491 1.790535 0.000000 7.828146 8.962945 5.253372 4.434705 5.364526 4.629064 4.379274 5.535907 5.950367 5.202122 4.739189 6.253779 5.719746 4.859377 7.618011 6.837909 5.560511 6.531623 7.449201 6.951374 5.688367 4.917605 8.486182 7.672394 5.497958 8.031165 8.985028 8.785892 6.820750 9.646784 8.400756 9.980128 3.990188 4.653228 4.479448 2.649754 2.472743 2.079080 1.103452 1.799980 1.792307 0.000000 C19H17BN3O2(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 0 313.03319999999985 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;33,39,36,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,3.3/rA:42nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s33;s33;s36;s36;s38;s39;s39;s39;/rC:2.9918,.4607,-.3059;4.1734,.6998,-.4844;.0258,-.1556,-.0547;-2.1324,.459,-1.1846;-1.7073,-1.8182,-.8259;-3.3534,.1621,-1.7551;-1.7852,1.4816,-1.0446;-2.919,-2.1547,-1.383;-1.0218,-2.5578,-.4123;-3.7812,-1.1616,-1.8665;-3.9739,.989,-2.1048;-3.1921,-3.21,-1.4257;-4.7457,-1.413,-2.3096;-1.2784,-.516,-.7311;2.5252,-.9271,-.0441;1.9869,1.5591,-.2935;.5957,1.3296,-.1967;1.1594,-1.2715,.0748;2.4782,2.8672,-.3691;1.5929,3.9311,-.3288;.2351,3.6283,-.2144;-.2413,2.3933,-.1521;3.5577,3.0089,-.4539;1.9329,4.9666,-.3798;-.5056,4.4358,-.1698;1.7696,-3.475,.5042;3.1359,-3.2145,.3789;3.5101,-1.9113,.1;.8299,-2.553,.3604;4.5556,-1.6151,-.008;1.422,-4.4883,.7378;3.8709,-4.0109,.5049;-.6015,-.1374,1.9961;.3008,.3207,2.4052;-.6692,-1.2286,2.0437;-1.763,.5857,2.0709;-1.7737,1.6727,2.2099;-2.9427,-.0064,1.8507;-4.0599,.8342,1.7099;-3.9549,1.482,.8226;-4.9365,.1889,1.5778;-4.2056,1.4629,2.6049; 0.3060476 0.2108239 0.1536497 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= 459 459 459 459 459 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1072.65161899731 -1072.65161900 1 0.7926 1.061570451268e+03 -6.736356973527e+03 2.479902951634e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572429450 LenY= 1572217390 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. 0.7926 Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12657 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= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.03D-14 1.00D-09 XBig12= 5.47D+02 1.39D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.03D-14 1.00D-09 XBig12= 7.75D+01 1.97D+00. 126 vectors produced by pass 2 Test12= 6.03D-14 1.00D-09 XBig12= 2.42D+00 2.04D-01. 126 vectors produced by pass 3 Test12= 6.03D-14 1.00D-09 XBig12= 5.80D-02 2.38D-02. 126 vectors produced by pass 4 Test12= 6.03D-14 1.00D-09 XBig12= 1.00D-03 3.84D-03. 126 vectors produced by pass 5 Test12= 6.03D-14 1.00D-09 XBig12= 1.21D-05 3.55D-04. 126 vectors produced by pass 6 Test12= 6.03D-14 1.00D-09 XBig12= 1.24D-07 2.82D-05. 89 vectors produced by pass 7 Test12= 6.03D-14 1.00D-09 XBig12= 1.16D-09 2.42D-06. 28 vectors produced by pass 8 Test12= 6.03D-14 1.00D-09 XBig12= 9.46D-12 1.82D-07. 3 vectors produced by pass 9 Test12= 6.03D-14 1.00D-09 XBig12= 8.40D-14 1.93D-08. 1 vectors produced by pass 10 Test12= 6.03D-14 1.00D-09 XBig12= 8.86D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1003 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.68 Bohr**3. 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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) 0 2-A -1072.651619 0.792609 0. 0.751345 2.098E-9 3.2E-6 0.3304184 0.3511679 -1072.3004511 -1072.2995069 -1072.3729793 -0.4462126,7.8006775,-7.3544648,-5.391834,3.4409894,2.0204404 C01 [X(C19H17B1N3O2)] -1.765788 0.2673365 0.156548 2.0913074 0.1365087 0.07469 0.14244 1.4722728 -0.1046504 -0.297768 -0.1676066 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AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;33,39,36,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,3.3/rA:42nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s33;s33;s36;s36;s38;s39;s39;s39;/rC:2.9916,.4385,-.3029;4.1749,.6697,-.4804;.021,-.1565,-.0546;-2.133,.4845,-1.1775;-1.7256,-1.7989,-.8381;-3.3569,.2019,-1.7495;-1.7778,1.5031,-1.0294;-2.9404,-2.1212,-1.3971;-1.0457,-2.5473,-.4312;-3.7951,-1.1174,-1.8716;-3.9711,1.0366,-2.0918;-3.2219,-3.174,-1.4483;-4.7619,-1.3575,-2.316;-1.2865,-.5009,-.7328;2.5143,-.9478,-.0523;1.9954,1.5447,-.2806;.6025,1.3253,-.1846;1.1459,-1.2824,.0648;2.497,2.8494,-.3458;1.6201,3.9199,-.2959;.26,3.6269,-.183;-.226,2.3952,-.1305;3.5774,2.9833,-.4303;1.9682,4.953,-.3386;-.4742,4.4398,-.131;1.739,-3.4941,.4754;3.1072,-3.2433,.3511;3.4915,-1.9408,.0828;.8066,-2.5636,.34;4.5392,-1.652,-.0236;1.3836,-4.5065,.7008;3.836,-4.0465,.4699;-.6046,-.1504,1.9969;.3016,.2971,2.409;-.6809,-1.2414,2.0354;-1.7603,.5811,2.0786;-1.7623,1.667,2.2266;-2.9448,.0003,1.8544;-4.0554,.8507,1.7215;-3.946,1.505,.8396;-4.9372,.2134,1.5848;-4.1955,1.4731,2.6219; Gaussian 16 1-Jul-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 120 C1[X(C19H17BN3O2)] 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 0 313.03319999999985 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;33,39,36,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,3.3/rA:42nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s33;s33;s36;s36;s38;s39;s39;s39;/rC:2.9916,.4385,-.3029;4.1749,.6697,-.4804;.021,-.1565,-.0546;-2.133,.4845,-1.1775;-1.7256,-1.7989,-.8381;-3.3569,.2019,-1.7495;-1.7778,1.5031,-1.0294;-2.9404,-2.1212,-1.3971;-1.0457,-2.5473,-.4312;-3.7951,-1.1174,-1.8716;-3.9711,1.0366,-2.0918;-3.2219,-3.174,-1.4483;-4.7619,-1.3575,-2.316;-1.2865,-.5009,-.7328;2.5143,-.9478,-.0523;1.9954,1.5447,-.2806;.6025,1.3253,-.1846;1.1459,-1.2824,.0648;2.497,2.8494,-.3458;1.6201,3.9199,-.2959;.26,3.6269,-.183;-.226,2.3952,-.1305;3.5774,2.9833,-.4303;1.9682,4.953,-.3386;-.4742,4.4398,-.131;1.739,-3.4941,.4754;3.1072,-3.2433,.3511;3.4915,-1.9408,.0828;.8066,-2.5636,.34;4.5392,-1.652,-.0236;1.3836,-4.5065,.7008;3.836,-4.0465,.4699;-.6046,-.1504,1.9969;.3016,.2971,2.409;-.6809,-1.2414,2.0354;-1.7603,.5811,2.0786;-1.7623,1.667,2.2266;-2.9448,.0003,1.8544;-4.0554,.8507,1.7215;-3.946,1.505,.8396;-4.9372,.2134,1.5848;-4.1955,1.4731,2.6219; chk=17_TS_OMe.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 12 16 11 12 12 12 1 12 1 12 1 1 1 14 12 12 12 12 12 12 12 14 1 1 1 12 12 12 14 1 1 1 12 1 1 12 1 16 12 1 1 1 12.0000000 15.9949146 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 3 0 0 0 1 0 1 0 1 1 1 2 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 1 1 1 0 1 1 0 1 0 0 1 1 1 3.6000000 5.6000000 2.7500000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "17_TS_OMe.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1155 A 1013 A 1013 1564 1155 87 86 2122.2686367751 42 42 42 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 -0.0366851469 0.000000 1.218698 0.000000 3.039773 4.256661 0.000000 5.198940 6.349080 2.512302 0.000000 5.248344 6.406181 2.522391 2.344169 0.000000 6.515479 7.652273 3.796194 1.380121 2.737674 0.000000 4.940442 6.035773 2.634371 1.088926 3.307981 2.169144 0.000000 6.552747 7.697932 3.799034 2.736729 1.375502 2.386316 3.823952 0.000000 5.023124 6.132465 2.645008 3.306217 1.089934 3.825904 4.159289 2.168959 0.000000 7.137253 8.285533 4.334422 2.410400 2.411433 1.395530 3.412591 1.401134 3.417337 0.000000 7.213636 8.311949 4.637927 2.125831 3.828064 1.091411 2.481319 3.393637 4.915278 2.172392 0.000000 7.277997 8.391875 4.643714 3.826626 2.121727 3.391973 4.912827 1.090928 2.482490 2.176504 4.324863 0.000000 8.209437 9.345906 5.425180 3.405854 3.405557 2.174116 4.329360 2.178396 4.333364 1.090835 2.531289 2.534590 0.000000 4.401049 5.591155 1.512660 1.373124 1.374332 2.411255 2.084578 2.408767 2.082470 2.823094 3.379059 3.376809 3.913919 0.000000 1.487410 2.357371 2.615876 4.991511 4.395361 6.218736 5.038180 5.739300 3.921224 6.568607 7.082183 6.309398 7.631200 3.886976 0.000000 1.488811 2.357105 2.615936 4.355707 5.033539 5.710244 3.846936 6.248788 5.100535 6.568626 6.255942 7.130824 7.630589 3.893509 2.556104 0.000000 2.551148 3.644137 1.597110 3.029181 3.950737 4.403093 2.531949 5.089300 4.216039 5.305762 4.963670 6.038733 6.365280 2.684005 2.973144 1.413317 0.000000 2.550157 3.644584 1.596022 3.926369 3.054149 5.076357 4.183744 4.420270 2.578635 5.309400 6.017626 4.994498 6.369908 2.676404 1.413594 2.972043 2.675364 0.000000 2.461507 2.754064 3.905193 5.265132 6.299213 6.576231 4.533557 7.441619 6.456231 7.592972 6.940469 8.378653 8.618049 5.068427 3.808556 1.399363 2.436769 4.366418 0.000000 3.741775 4.138197 4.385403 5.163827 6.647756 6.380129 4.233693 7.648892 6.996396 7.561785 6.542119 8.665740 8.524136 5.308709 4.955077 2.404704 2.789173 5.236228 1.384631 0.000000 4.200192 4.915269 3.793037 4.073130 5.814754 5.221683 3.062563 6.690084 6.315640 6.465521 5.315542 7.744407 7.390062 4.442140 5.101589 2.712300 2.326870 4.994660 2.373788 1.395871 0.000000 3.769802 4.740052 2.564685 2.895452 4.510001 4.151329 2.002900 5.419397 5.019037 5.301640 4.440452 6.459639 6.279554 3.142406 4.323288 2.383382 1.354220 3.929954 2.768992 2.400042 1.325156 0.000000 2.614479 2.390046 4.758960 6.277912 7.152563 7.586899 5.588221 8.335092 7.208458 8.558452 7.970584 9.229265 9.588699 5.990754 4.089817 2.143607 3.414618 4.934937 1.092018 2.174010 3.388309 3.860324 0.000000 4.629216 4.820446 5.475336 6.123085 7.712549 7.274630 5.139227 8.675270 8.083816 8.509738 7.327150 9.706532 9.435427 6.363504 5.932941 3.408977 3.879326 6.302315 2.169067 1.091085 2.168158 3.376483 2.545158 0.000000 5.296359 5.995818 4.623458 4.414901 6.402160 5.374825 3.336231 7.122624 7.016871 6.703722 5.258742 8.200856 7.534373 5.043069 6.161408 3.808252 3.295729 5.950275 3.376845 2.164157 1.096619 2.059604 4.315845 2.504366 0.000000 4.200040 4.917803 3.791095 5.792588 4.074658 6.676726 6.293187 5.223821 3.077844 6.463985 7.728077 5.330441 7.390463 4.424074 2.713569 5.101632 4.995441 2.326425 6.441219 7.454938 7.302685 6.237966 6.793915 8.489379 8.259087 0.000000 3.741246 4.140443 4.383813 6.610074 5.182359 7.620107 6.949598 6.394462 4.282889 7.556522 8.624814 6.580265 8.520120 5.291477 2.404947 4.955800 5.237658 2.788190 6.162744 7.344457 7.455931 6.567705 6.293064 8.303801 8.490489 1.396516 0.000000 2.461652 2.756633 3.904747 6.253450 5.299700 7.405968 6.392367 6.602454 4.606350 7.588908 8.323681 6.995314 8.614697 5.056409 1.399723 3.810359 4.368686 2.436331 4.911098 6.163822 6.442966 5.715415 4.951515 7.072681 7.515573 2.374477 1.384284 0.000000 3.768331 4.740595 2.562603 4.498278 2.895615 5.417354 5.009147 4.153666 2.006473 5.306336 6.457599 4.449580 6.286209 3.128266 2.383522 4.321584 3.929430 1.353653 5.712114 6.565141 6.236473 5.086913 6.248133 7.636055 7.135043 1.324294 2.398988 2.768202 0.000000 2.615953 2.394077 4.759385 7.100330 6.319288 8.292362 7.132329 7.619163 5.670908 8.553406 9.161363 8.036203 9.583957 5.980488 2.144044 4.093368 4.938426 3.414531 4.953500 6.296085 6.797282 6.252859 4.751462 7.094754 7.890188 3.388739 2.173343 1.091986 3.859526 0.000000 5.295871 5.998337 4.620596 6.387816 4.400710 7.116495 7.007322 5.365405 3.319814 6.702325 8.197363 5.253981 7.535510 5.022821 3.809229 6.160680 5.950143 3.294840 7.512947 8.488387 8.258013 7.135459 7.886042 9.534400 9.174892 1.096375 2.165355 3.377583 2.058657 4.316366 0.000000 4.628786 4.822936 5.473741 7.672886 6.139579 8.643607 8.034942 7.287832 5.185630 8.502666 9.661821 7.365764 9.429524 6.344860 3.409071 5.934009 6.304025 3.878317 7.071934 8.304200 8.490853 7.639099 7.091947 9.226821 9.537074 2.168533 1.091058 2.168546 3.375442 2.543977 2.505860 0.000000 4.309104 5.445471 2.144704 3.579956 3.465777 4.662039 3.642623 4.567186 3.440286 5.106781 5.427700 5.278397 6.110751 2.835332 3.816070 3.849681 2.897205 2.842235 4.909839 5.174283 4.446014 3.339038 5.761984 6.174034 5.061089 4.357466 5.104068 4.862783 3.249581 5.726722 4.960630 6.101623 0.000000 3.822393 4.846675 2.520624 4.338844 4.364260 5.539528 4.195296 5.553834 4.239453 6.091518 6.249790 6.272312 7.120537 3.609678 3.536091 3.414589 2.806190 2.950047 4.350031 4.709503 4.219869 3.336084 5.099835 5.657247 4.920880 4.492018 4.963931 4.538130 3.566392 5.260587 5.211822 5.926135 1.091434 0.000000 4.666589 5.793151 2.457169 3.925590 3.107967 4.854845 4.257734 4.202559 2.814757 4.997794 5.748808 4.725219 5.966810 2.928838 3.828064 4.504283 3.628186 2.687383 5.701189 6.112956 5.431985 4.257094 6.485453 7.143146 6.083726 3.655699 4.603672 4.659436 2.614372 5.626483 4.087038 5.542708 1.094333 1.863282 0.000000 5.317189 6.463997 2.875282 3.278760 3.764683 4.164950 3.241845 4.557988 4.073936 4.756961 4.742054 5.354966 5.663902 3.049464 5.015033 4.538650 3.355393 3.996719 5.398787 5.311539 4.297984 3.244202 6.368379 6.233612 4.628749 5.605612 6.426722 6.158275 4.415927 7.006400 6.137262 7.437839 1.370245 2.107437 2.118643 0.000000 5.523353 6.601011 3.421831 3.622714 4.626731 4.527558 3.260172 5.373050 5.033713 5.355392 4.891344 6.250632 6.227401 3.699284 5.506358 4.519011 3.394576 4.672226 5.114367 4.783238 3.706351 2.906308 6.107749 5.594199 3.860824 6.477875 7.165214 6.724148 5.296783 7.469133 7.094814 8.189691 2.167042 2.483838 3.108819 1.095910 0.000000 6.331464 7.522672 3.530551 3.175828 3.460215 3.632965 3.454939 3.882346 3.914206 3.981805 4.207116 4.589151 4.747339 3.113689 5.859747 5.599033 4.300801 4.645621 6.524687 6.389495 5.251095 4.131267 7.527171 7.312793 5.454808 6.004228 7.029052 6.952154 4.789521 7.890984 6.354269 8.017046 2.349447 3.306813 2.588445 1.338192 2.077237 0.000000 7.343661 8.521769 4.559202 3.497741 4.358955 3.599581 3.630534 4.449866 5.023924 4.105071 3.818810 5.190467 4.655832 3.939305 7.038678 6.411133 5.055196 5.860786 7.155590 6.760277 5.473300 4.525461 8.212126 7.573449 5.397982 7.348909 8.363174 8.211841 6.099605 9.120153 7.702261 9.371487 3.603723 4.445562 3.982891 2.338350 2.485955 1.405148 0.000000 7.111476 8.269802 4.392839 2.897748 4.319814 2.957779 2.862534 4.377592 5.142793 3.774935 2.968686 5.258497 4.337880 3.683673 6.967590 6.046178 4.665825 5.856377 6.687601 6.172684 4.820591 3.946080 7.771730 6.946538 4.648435 7.579151 8.516620 8.231804 6.276130 9.094528 8.035051 9.566395 3.904504 4.686609 4.431035 2.676940 2.592066 2.072815 1.103602 0.000000 8.153514 9.354351 5.235243 3.945493 4.498225 3.689849 4.298704 4.281236 5.179744 3.875806 3.889535 4.859679 4.208861 4.382850 7.717079 7.301523 5.920726 6.446049 8.120457 7.763530 6.464289 5.467828 9.177762 8.593444 6.381522 7.716759 8.842115 8.828316 6.500134 9.791253 7.937959 9.816265 4.367362 5.303878 4.520602 3.235978 3.550306 2.021778 1.096491 1.790535 0.000000 7.828146 8.962945 5.253372 4.434705 5.364526 4.629064 4.379274 5.535907 5.950367 5.202122 4.739189 6.253779 5.719746 4.859377 7.618011 6.837909 5.560511 6.531623 7.449201 6.951374 5.688367 4.917605 8.486182 7.672394 5.497958 8.031165 8.985028 8.785892 6.820750 9.646784 8.400756 9.980128 3.990188 4.653228 4.479448 2.649754 2.472743 2.079080 1.103452 1.799980 1.792307 0.000000 C19H17BN3O2(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 0 313.03319999999985 AuxInfo=1/0/N:10,6,8,20,27,19,28,21,26,4,5,16,15,1,17,18,3,22,29,14,2;33,39,36,38/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(18,19);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,19.2,21.1;1.3,3.3/rA:42nC3O1BC3C3C3HC3HC3HHHNC3C3C3C3C3C3C3N2HHHC3C3C3N2HHHC3HHC3HOCHHH/rB:s1;;;;s4;s4;s5;s5;s6s8;s6;s8;s10;s3s4s5;s1;s1;s3s16;s3s15;s16;s19;s20;s17s21;s19;s20;s21;;s26;s15s27;s18s26;s28;s26;s27;;s33;s33;s33;s36;s36;s38;s39;s39;s39;/rC:2.9918,.4607,-.3059;4.1734,.6998,-.4844;.0258,-.1556,-.0547;-2.1324,.459,-1.1846;-1.7073,-1.8182,-.8259;-3.3534,.1621,-1.7551;-1.7852,1.4816,-1.0446;-2.919,-2.1547,-1.383;-1.0218,-2.5578,-.4123;-3.7812,-1.1616,-1.8665;-3.9739,.989,-2.1048;-3.1921,-3.21,-1.4257;-4.7457,-1.413,-2.3096;-1.2784,-.516,-.7311;2.5252,-.9271,-.0441;1.9869,1.5591,-.2935;.5957,1.3296,-.1967;1.1594,-1.2715,.0748;2.4782,2.8672,-.3691;1.5929,3.9311,-.3288;.2351,3.6283,-.2144;-.2413,2.3933,-.1521;3.5577,3.0089,-.4539;1.9329,4.9666,-.3798;-.5056,4.4358,-.1698;1.7696,-3.475,.5042;3.1359,-3.2145,.3789;3.5101,-1.9113,.1;.8299,-2.553,.3604;4.5556,-1.6151,-.008;1.422,-4.4883,.7378;3.8709,-4.0109,.5049;-.6015,-.1374,1.9961;.3008,.3207,2.4052;-.6692,-1.2286,2.0437;-1.763,.5857,2.0709;-1.7737,1.6727,2.2099;-2.9427,-.0064,1.8507;-4.0599,.8342,1.7099;-3.9549,1.482,.8226;-4.9365,.1889,1.5778;-4.2056,1.4629,2.6049; 0.3060476 0.2108239 0.1536497 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= 1145 1145 1145 1145 1145 MxSgAt= 42 MxSgA2= 42. 1 open 1 1 1 -1073.26128089915 -1073.52772578197 -0.266444882820 -1073.80242696000 -0.274701178030 -1073.80270238393 -0.000275423938 -1073.80275501104 -0.000052627109 -1073.80277458879 -0.000019577753 -1073.80277548740 -0.000000898607 -1073.80277578070 -0.000000293298 -1073.80277587658 -0.000000095878 -1073.80277592649 -0.000000049910 -1073.80277595914 -0.000000032656 -1073.80277597387 -0.000000014724 -1073.80277598006 -0.000000006196 -1073.80277598163 -0.000000001566 -1073.80277598220 -0.000000000572 -1073.80277598255 -0.000000000349 -1073.80277598274 -0.000000000188 -1073.80277598281 -0.000000000071 -1073.80277598284 -0.000000000026 -1073.80277598 19 0.7912 1.068203954396e+03 -6.745208871927e+03 2.480970189920e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570171336 LenY= 1568836156 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. 0.7912 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 C O B C C C H C H C H H H N C C C C C C C N H H H C C C N H H H C H H C H O C H H H 13 17 11 13 13 13 1 13 1 13 1 1 1 14 13 13 13 13 13 13 13 14 1 1 1 13 13 13 14 1 1 1 13 1 1 13 1 17 13 1 1 1 -0.00367 0.00553 0.02773 0.01219 0.01061 -0.01581 -0.00308 -0.01448 -0.00273 0.01602 0.00124 0.00101 -0.00371 -0.02265 0.00245 0.00164 -0.01309 -0.01465 -0.00256 0.00221 -0.00274 0.00323 0.00018 -0.00045 0.00027 -0.00322 0.00270 -0.00320 0.00195 0.00025 0.00030 -0.00058 -0.01641 0.00405 0.00441 0.02185 -0.00548 0.01529 -0.00004 0.00059 -0.00015 0.00074 -4.12990 -3.35528 39.78057 13.70010 11.92919 -17.77063 -13.76546 -16.27753 -12.22490 18.00883 5.53591 4.51627 -16.57245 -7.31852 2.75233 1.84805 -14.71335 -16.47156 -2.88332 2.48425 -3.08246 1.04297 0.81827 -1.99428 1.21296 -3.62530 3.04055 -3.59247 0.63080 1.13135 1.32865 -2.59003 -18.44607 18.09983 19.70128 24.56315 -24.47753 -9.27065 -0.04340 2.62378 -0.66817 3.29207 -1.47365 -1.19725 14.19470 4.88854 4.25663 -6.34100 -4.91186 -5.80823 -4.36215 6.42600 1.97535 1.61152 -5.91346 -2.61143 0.98210 0.65943 -5.25009 -5.87746 -1.02884 0.88644 -1.09990 0.37216 0.29198 -0.71161 0.43282 -1.29360 1.08494 -1.28188 0.22509 0.40369 0.47409 -0.92419 -6.58202 6.45847 7.02991 8.76474 -8.73419 -3.30800 -0.01548 0.93623 -0.23842 1.17469 -1.37759 -1.11920 13.26937 4.56986 3.97915 -5.92765 -4.59166 -5.42960 -4.07779 6.00710 1.84658 1.50647 -5.52797 -2.44120 0.91808 0.61644 -4.90785 -5.49432 -0.96177 0.82866 -1.02820 0.34790 0.27295 -0.66522 0.40460 -1.20927 1.01422 -1.19832 0.21041 0.37738 0.44319 -0.86394 -6.15295 6.03745 6.57164 8.19338 -8.16482 -3.09236 -0.01448 0.87520 -0.22288 1.09812 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 0.004352 -0.086069 -0.045418 -0.049203 -0.046767 0.023136 -0.008863 0.023585 0.000883 -0.057619 0.001776 0.003168 0.013399 -0.021975 -0.018806 -0.013868 -0.002244 -0.000333 0.007863 -0.017092 0.009157 -0.017420 -0.000543 -0.001903 -0.000545 0.013373 -0.020769 0.010431 -0.031322 -0.000127 0.001131 -0.000151 0.067393 0.001217 0.006255 -0.209027 -0.027443 -0.167897 0.005324 0.002916 0.004588 0.003064 -0.002920 -0.085716 -0.071675 -0.109676 -0.097328 0.048332 0.009158 0.035785 0.000658 -0.140124 0.000014 -0.001408 -0.017101 -0.005760 -0.019793 -0.015549 -0.008183 -0.001498 0.009368 -0.015245 0.011542 -0.023931 0.001810 0.002172 0.001746 0.010220 -0.018669 0.010771 -0.022353 0.001384 0.000011 0.000349 0.068032 -0.000574 -0.007381 -0.191608 0.023931 -0.173524 -0.002758 -0.001428 -0.003309 -0.001299 -0.001432 0.171786 0.117093 0.158879 0.144095 -0.071467 -0.000296 -0.059370 -0.001542 0.197743 -0.001790 -0.001760 0.003702 0.027736 0.038599 0.029417 0.010427 0.001830 -0.017231 0.032337 -0.020699 0.041351 -0.001267 -0.000269 -0.001201 -0.023593 0.039438 -0.021203 0.053675 -0.001257 -0.001142 -0.000199 -0.135425 -0.000643 0.001127 0.400634 0.003513 0.341421 -0.002565 -0.001488 -0.001279 -0.001765 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 0.001773 0.004683 -0.000830 -0.003835 -0.012476 0.009405 0.007779 0.001810 -0.010931 -0.009380 0.003880 -0.000387 0.007280 -0.006965 0.000363 0.002299 -0.002207 0.005257 0.000243 0.001311 0.002158 0.002132 0.000444 0.001819 0.001593 -0.002378 -0.001085 -0.001207 -0.000566 -0.001373 -0.001653 -0.003193 -0.013561 -0.008452 -0.005372 0.009753 0.000581 -0.004696 -0.003273 -0.003711 -0.000202 -0.003198 -0.000010 0.033406 -0.061703 -0.130736 -0.112764 0.059113 -0.004304 0.048340 0.000930 -0.157359 0.002990 0.003342 0.005618 -0.008626 0.008775 0.007406 0.006093 0.009652 -0.001984 0.001031 -0.002859 0.027418 -0.000066 -0.000043 -0.000225 -0.001365 0.003041 -0.001419 0.008471 0.000257 0.000308 0.000685 0.044856 -0.000493 0.001143 -0.057985 -0.002936 -0.063709 -0.002489 0.000400 -0.000068 -0.001982 0.001249 0.036557 0.007080 0.013010 0.023754 -0.005791 0.001887 -0.008345 -0.003864 0.025356 0.001457 0.000121 0.004997 0.012135 0.011399 0.003319 0.002177 -0.005215 -0.000579 0.000730 -0.000710 -0.000873 -0.000100 -0.000199 -0.000367 -0.007730 0.011943 -0.006364 0.023444 -0.000462 -0.000258 0.000041 0.020268 -0.000743 -0.001593 -0.090189 0.002905 -0.036137 -0.000054 -0.000429 0.000489 0.001220 -0.1885 0.8778 -0.4403 -0.1412 0.4194 0.8967 0.9719 0.2312 0.0449 -0.0039 -8.0E-4 0.0048 -0.527 -0.114 0.641 -0.188 -0.041 0.229 -0.176 -0.038 0.214 1 C 13 -0.0647 0.9895 -0.1295 0.99 0.0474 -0.1328 0.1252 0.1368 0.9826 -0.0908 -0.0903 0.1811 6.571 6.536 -13.107 2.345 2.332 -4.677 2.192 2.18 -4.372 2 O 17 -0.213 0.9713 -0.1057 0.9236 0.2354 0.3024 -0.3187 0.0332 0.9473 -0.0723 -0.0658 0.1381 -12.373 -11.272 23.644 -4.415 -4.022 8.437 -4.127 -3.76 7.887 3 B 11 0.7495 -0.5383 0.3853 0.5001 0.8418 0.2033 -0.4338 0.0403 0.9001 -0.1136 -0.1088 0.2225 -15.25 -14.602 29.852 -5.442 -5.21 10.652 -5.087 -4.871 9.958 4 C 13 0.5841 0.7885 0.1925 0.695 -0.6084 0.3833 -0.4194 0.0901 0.9033 -0.1008 -0.098 0.1988 -13.523 -13.156 26.679 -4.825 -4.695 9.52 -4.511 -4.389 8.899 5 C 13 -0.4345 0.0624 0.8985 -0.5427 0.778 -0.3165 0.7188 0.6251 0.3042 -0.1005 0.0441 0.0563 -13.48 5.922 7.559 -4.81 2.113 2.697 -4.497 1.975 2.521 6 C 13 0.8814 -0.3316 0.3364 -0.3235 0.0951 0.9414 0.3442 0.9386 0.0235 -0.0134 0.0014 0.0121 -7.167 0.733 6.434 -2.557 0.262 2.296 -2.391 0.244 2.146 7 H 1 -0.4157 0.0705 0.9068 0.1967 0.9804 0.0139 0.888 -0.1842 0.4214 -0.0822 0.036 0.0461 -11.027 4.835 6.193 -3.935 1.725 2.21 -3.678 1.613 2.066 8 C 13 0.6579 0.7153 0.2357 -0.334 -0.0035 0.9426 -0.675 0.6988 -0.2366 -0.0107 -0.0019 0.0125 -5.692 -0.991 6.683 -2.031 -0.354 2.385 -1.899 -0.33 2.229 9 H 1 -0.1885 0.969 -0.1594 0.8835 0.2382 0.4033 -0.4288 0.0648 0.9011 -0.1425 -0.132 0.2745 -19.118 -17.711 36.829 -6.822 -6.32 13.142 -6.377 -5.908 12.285 10 C 13 -0.6336 0.3925 0.6667 -0.2209 0.7341 -0.6421 0.7415 0.5541 0.3784 -0.0038 -0.0024 0.0062 -2.013 -1.296 3.309 -0.718 -0.462 1.181 -0.672 -0.432 1.104 11 H 1 -0.4509 -0.1353 0.8822 -0.0198 0.9897 0.1416 0.8923 -0.0464 0.449 -0.0035 -0.0014 0.0049 -1.861 -0.738 2.598 -0.664 -0.263 0.927 -0.621 -0.246 0.867 12 H 1 -0.1871 0.9685 -0.1643 -0.4496 0.0643 0.8909 0.8734 0.2406 0.4234 -0.0194 0.0012 0.0181 -10.327 0.655 9.672 -3.685 0.234 3.451 -3.445 0.218 3.226 13 H 1 0.9528 0.2901 0.0893 -0.2412 0.9022 -0.3575 -0.1842 0.3191 0.9296 -0.0249 -0.0087 0.0336 -0.96 -0.336 1.296 -0.343 -0.12 0.463 -0.32 -0.112 0.432 14 N 14 0.442 0.8683 -0.2252 0.8858 -0.4621 -0.0432 0.1416 0.1804 0.9733 -0.0226 -0.0194 0.042 -3.028 -2.606 5.634 -1.08 -0.93 2.011 -1.01 -0.869 1.879 15 C 13 -0.6299 0.7753 0.0449 0.7586 0.6267 -0.1785 0.1665 0.0784 0.9829 -0.0172 -0.0137 0.0309 -2.311 -1.84 4.151 -0.825 -0.657 1.481 -0.771 -0.614 1.385 16 C 13 0.4335 0.8728 -0.2241 0.8242 -0.4846 -0.293 0.3643 0.0577 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 BPR 2024-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1073.802776 S2=0.791225 S2-1=0. S2A=0.751259 RMSD=6.085e-09 Dipole=-1.7949869,0.2103333,0.1201774 Quadrupole=-0.8154249,8.4877572,-7.6723324,-5.2172648,3.848973,1.8084686 PG=C01 [X(C19H17B1N3O2)] 0 2.9916058441 0.4385108385 -0.3029421117 0 4.1749359131 0.6697189734 -0.4804200176 0 0.0209944696 -0.1564654184 -0.0545664659 0 -2.1330403334 0.4844643657 -1.1775112481 0 -1.725648655 -1.7989475563 -0.8381138146 0 -3.3568551289 0.2019029676 -1.7494988263 0 -1.7777697395 1.5030886271 -1.0293671813 0 -2.9404403465 -2.1212190014 -1.3970655605 0 -1.0457153064 -2.5473470438 -0.4312425126 0 -3.7950677599 -1.1174055143 -1.8715626561 0 -3.9710593422 1.036612743 -2.0918290358 0 -3.2218720372 -3.1739744244 -1.4483138845 0 -4.7619019188 -1.3574934206 -2.3159840867 0 -1.286461044 -0.5009428704 -0.7328246762 0 2.5143122188 -0.9477728537 -0.0523483326 0 1.9953714808 1.5446659679 -0.2806415839 0 0.602482167 1.3253286556 -0.1846371129 0 1.1458911999 -1.2823651351 0.0647843048 0 2.4969510426 2.849422831 -0.345786254 0 1.6200893707 3.9198571064 -0.2959214921 0 0.2599992029 3.6268555851 -0.1829611509 0 -0.2260308937 2.3951645738 -0.1305255063 0 3.5774309846 2.9833289756 -0.4302645412 0 1.9681935102 4.9530427924 -0.3385515881 0 -0.4742042045 4.4397620104 -0.1309767478 0 1.7390229979 -3.4941187543 0.4753873526 0 3.1071992336 -3.2433061353 0.3511118017 0 3.4914975493 -1.9407825344 0.0828033508 0 0.8065513351 -2.5635733293 0.3399763301 0 4.5392071207 -1.6519736064 -0.0236314305 0 1.3835794793 -4.5064940789 0.700762297 0 3.8360138334 -4.046508656 0.4698651125 0 -0.6045541234 -0.1504325521 1.996873581 0 0.3016010042 0.2970855073 2.4089875607 0 -0.6808666777 -1.2414216907 2.0353951929 0 -1.7603005033 0.5811065785 2.0785588676 0 -1.7622884266 1.6669632944 2.2266472701 0 -2.9448308625 0.0002507564 1.8543889902 0 -4.0554489201 0.8507304357 1.7215206799 0 -3.94599577 1.5050281421 0.8395618857 0 -4.9371787521 0.2134329585 1.58478235 0 -4.1955312119 1.4731008893 2.6218748906