Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 26-Jan-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 60 60 304 (5D, 7F) def2SVP 90 90 C1[X(C10H16BNO4)] C1[X(C10H16BNO4)] RM062X def2SVP FOpt # opt=(readfc,gdiis,maxstep=6,notrust) freq scrf=(smd,solvent=tetrahydrofuran) def2svp m062x 208.92229999999998 0 1 AuxInfo=1/0/N:6,10,14,18,25,27,23,24,5,4,1,22,26,28,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:32BOOCCCHHHCHHHCHHHCHHHNC3C3CO1CO1HHHH/rB:s1;s1;s3;s2s4;s5;s6;s6;s6;s5;s10;s10;s10;s4;s14;s14;s14;s4;s18;s18;s18;s1;s22;s22;s23;s23;s24s25;s24;s25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/mnt/Scratch/Working/Zweifei/Thiophene/succ_borate.log chk=succ_borate.chk # opt=(readfc,gdiis,maxstep=6,notrust) freq scrf=(smd,solvent=tetrahyd 1/8=6,9=1,10=3,18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-55/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=6,9=1,18=20,19=11,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7//1,2,3,16 1/8=6,9=1,18=20,19=11,26=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 Title Card Required Berny optimization. 320 A 304 A 512 320 1182.2002561076 32 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00169 0.00309 0.00311 0.00458 0.00508 0.00608 0.00769 0.00882 0.01307 0.01910 0.02900 0.02977 0.03491 0.03657 0.03889 0.04057 0.04160 0.04187 0.04229 0.04263 0.04355 0.04359 0.04388 0.04443 0.04584 0.04796 0.06318 0.06616 0.06693 0.07224 0.07736 0.08806 0.08952 0.09370 0.09770 0.11924 0.12019 0.12171 0.12385 0.12707 0.13501 0.13913 0.13915 0.14382 0.14444 0.14600 0.14994 0.15501 0.16515 0.18773 0.18944 0.19037 0.21827 0.22539 0.23381 0.23418 0.25662 0.26555 0.27038 0.28240 0.29560 0.30114 0.30918 0.31261 0.32949 0.33055 0.34481 0.34504 0.34557 0.34596 0.34609 0.34622 0.34783 0.34803 0.34837 0.34876 0.35056 0.35058 0.35187 0.35236 0.35421 0.35532 0.35845 0.37213 0.37458 0.39640 0.44028 0.94604 0.96408 1 2 0.00014573 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.56410 2.56410 2.77857 2.73606 2.73606 2.96344 2.86622 2.88067 2.88067 2.86622 2.07631 2.07650 2.07886 2.07855 2.07325 2.07722 2.07722 2.07855 2.07325 2.07650 2.07886 2.07631 2.65336 2.65336 2.86905 2.26791 2.86905 2.26791 2.87666 2.07846 2.07310 2.07310 2.07846 1.99842 2.14238 2.14238 1.85678 1.85678 1.77965 1.90497 1.86577 2.00166 1.96800 1.93194 1.77965 1.86577 1.90497 1.96800 2.00166 1.93194 1.94264 1.89874 1.93980 1.89642 1.89677 1.88823 1.92487 1.94675 1.91173 1.90043 1.88848 1.89034 1.91173 1.92487 1.94675 1.88848 1.89034 1.90043 1.89874 1.93980 1.94264 1.88823 1.89642 1.89677 2.16521 2.16520 1.95278 1.89303 2.17921 2.21092 1.89304 2.17921 2.21092 1.83403 1.87367 1.90301 1.96785 2.00328 1.87712 1.83403 1.90301 1.87367 2.00327 1.96785 1.87712 -0.17693 2.96467 -0.17694 2.96465 2.55128 -0.59031 -0.59031 2.55129 0.41834 -1.65047 2.54246 0.41835 2.54247 -1.65046 -0.50790 1.48664 -2.56394 -2.56394 -0.56941 1.66320 1.48663 -2.80202 -0.56941 1.16402 -3.04257 -0.92852 -3.13560 -1.05900 1.05505 -0.88488 1.19172 -2.97742 -0.98736 1.08988 -3.07643 -2.92905 -0.85181 1.26506 1.08546 -3.12049 -1.00362 -3.07643 -0.98736 1.08987 1.26506 -2.92905 -0.85182 -1.00362 1.08545 -3.12050 -3.04256 -0.92851 1.16403 -1.05899 1.05506 -3.13559 1.19173 -2.97741 -0.88487 3.08334 -0.06513 -0.05826 3.07646 3.08334 -0.06512 -0.05825 3.07647 0.14800 -1.95080 2.30375 -2.98656 1.19783 -0.83081 0.14799 2.30374 -1.95081 -2.98657 -0.83083 1.19781 -0.17505 -2.26532 1.86024 1.86023 -0.23004 -2.38767 -2.26533 1.92759 -0.23004 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00002 -0.00003 -0.00002 0.00005 0.00005 0.00005 0.00003 0.00004 0.00004 0.00005 0.00007 0.00007 0.00005 0.00006 0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00008 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00023 0.00023 0.00023 0.00023 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00007 0.00009 0.00009 0.00005 0.00007 0.00007 0.00008 0.00010 0.00010 0.00006 0.00008 0.00008 -0.00009 -0.00011 -0.00011 -0.00011 -0.00012 -0.00013 -0.00010 -0.00012 -0.00012 2.56410 2.56410 2.77857 2.73605 2.73605 2.96344 2.86622 2.88067 2.88067 2.86622 2.07631 2.07650 2.07886 2.07855 2.07324 2.07722 2.07722 2.07855 2.07324 2.07650 2.07886 2.07631 2.65337 2.65337 2.86905 2.26791 2.86905 2.26791 2.87666 2.07846 2.07310 2.07310 2.07846 1.99842 2.14238 2.14238 1.85679 1.85679 1.77965 1.90497 1.86576 2.00166 1.96800 1.93194 1.77965 1.86576 1.90497 1.96800 2.00166 1.93194 1.94264 1.89874 1.93980 1.89642 1.89677 1.88823 1.92487 1.94675 1.91173 1.90043 1.88848 1.89034 1.91173 1.92487 1.94675 1.88848 1.89034 1.90043 1.89874 1.93980 1.94264 1.88823 1.89642 1.89677 2.16521 2.16521 1.95277 1.89303 2.17922 2.21091 1.89303 2.17922 2.21091 1.83403 1.87366 1.90302 1.96784 2.00328 1.87712 1.83403 1.90302 1.87366 2.00328 1.96784 1.87712 -0.17693 2.96467 -0.17693 2.96467 2.55152 -0.59008 -0.59008 2.55152 0.41832 -1.65050 2.54244 0.41832 2.54244 -1.65049 -0.50787 1.48667 -2.56391 -2.56391 -0.56937 1.66324 1.48667 -2.80199 -0.56937 1.16401 -3.04257 -0.92853 -3.13560 -1.05900 1.05505 -0.88488 1.19172 -2.97742 -0.98736 1.08987 -3.07643 -2.92906 -0.85183 1.26505 1.08545 -3.12051 -1.00363 -3.07643 -0.98736 1.08987 1.26505 -2.92906 -0.85183 -1.00363 1.08545 -3.12051 -3.04257 -0.92853 1.16401 -1.05900 1.05505 -3.13560 1.19172 -2.97742 -0.88488 3.08331 -0.06514 -0.05829 3.07645 3.08331 -0.06514 -0.05829 3.07645 0.14808 -1.95071 2.30383 -2.98651 1.19790 -0.83075 0.14808 2.30383 -1.95071 -2.98651 -0.83075 1.19790 -0.17514 -2.26543 1.86012 1.86012 -0.23016 -2.38779 -2.26543 1.92746 -0.23016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000653 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.914434e-10 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 1 1 1 2 3 4 4 4 5 5 6 6 6 10 10 10 14 14 14 18 18 18 22 22 23 23 24 24 25 25 25 27 27 2 3 22 5 4 5 14 18 6 10 7 8 9 11 12 13 15 16 17 19 20 21 23 24 25 26 27 28 27 29 30 31 32 1.3569 1.3569 1.4704 1.4479 1.4479 1.5682 1.5167 1.5244 1.5244 1.5167 1.0987 1.0988 1.1001 1.0999 1.0971 1.0992 1.0992 1.0999 1.0971 1.0988 1.1001 1.0987 1.4041 1.4041 1.5182 1.2001 1.5182 1.2001 1.5223 1.0999 1.097 1.097 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 3 3 3 5 5 14 2 2 2 4 4 6 5 5 5 7 7 8 5 5 5 11 11 12 4 4 4 15 15 16 4 4 4 19 19 20 1 1 23 22 22 25 22 22 27 23 23 23 27 27 29 24 24 24 25 25 31 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 3 22 22 5 4 5 14 18 14 18 18 4 6 10 6 10 10 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 26 27 28 28 27 29 30 29 30 30 25 31 32 31 32 32 114.501 122.7494 122.7496 106.3857 106.3856 101.9663 109.147 106.9005 114.6868 112.7581 110.6919 101.9663 106.9006 109.1469 112.758 114.6868 110.692 111.3052 108.79 111.1421 108.657 108.677 108.1875 110.2868 111.5405 109.5343 108.8864 108.2018 108.3084 109.5342 110.2869 111.5405 108.2018 108.3084 108.8864 108.7899 111.1422 111.3051 108.1875 108.657 108.677 124.0572 124.057 111.8858 108.4629 124.8596 126.6762 108.4629 124.8595 126.6763 105.0824 107.3532 109.0345 112.7495 114.7793 107.551 105.0823 109.0344 107.3533 114.7791 112.7497 107.5509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 22 2 22 2 2 3 3 1 1 1 1 1 1 3 3 3 14 14 14 18 18 18 3 3 3 5 5 5 18 18 18 3 3 3 5 5 5 14 14 14 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 6 6 6 1 1 24 24 1 1 23 23 22 22 22 26 26 26 22 22 22 28 28 28 23 23 23 29 29 29 30 30 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 2 3 3 22 22 22 22 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 4 4 23 24 23 24 4 6 10 5 14 18 2 6 10 2 6 10 2 6 10 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 25 26 25 26 27 28 27 28 27 29 30 27 29 30 25 31 32 25 31 32 24 31 32 24 31 32 24 31 -10.1371 169.863 -10.1381 169.8617 146.1776 -33.8221 -33.8222 146.1781 23.9689 -94.565 145.6722 23.9694 145.6729 -94.5645 -29.1003 85.1779 -146.9029 -146.9029 -32.6246 95.2945 85.1779 -160.5438 -32.6247 66.6933 -174.3264 -53.2003 -179.6565 -60.6762 60.4499 -50.6999 68.2804 -170.5935 -56.5714 62.4454 -176.2665 -167.822 -48.8053 72.4829 62.1921 -178.7912 -57.503 -176.2667 -56.5716 62.4451 72.4826 -167.8223 -48.8056 -57.5032 62.1919 -178.7914 -174.3258 -53.1997 66.6938 -60.6756 60.4504 -179.656 68.2809 -170.5931 -50.6995 176.6621 -3.7316 -3.3381 176.2681 176.6624 -3.7313 -3.3374 176.269 8.4798 -111.7724 131.995 -171.1173 68.6304 -47.6021 8.4794 131.9943 -111.7732 -171.1178 -47.6029 68.6296 -10.0297 -129.7935 106.5837 106.5834 -13.1803 -136.8032 -129.7937 110.4425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.92229999999998 AuxInfo=1/0/N:6,10,14,18,25,27,23,24,5,4,1,22,26,28,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:32BOOCCCHHHCHHHCHHHCHHHNC3C3CO1CO1HHHH/rB:s1;s1;s3;s2s4;s5;s6;s6;s6;s5;s10;s10;s10;s4;s14;s14;s14;s4;s18;s18;s18;s1;s22;s22;s23;s23;s24s25;s24;s25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.356817 0.000000 1.356704 2.282524 0.000000 2.246665 2.345382 1.448003 0.000000 2.246408 1.448038 2.345260 1.568890 0.000000 3.049044 2.387919 3.114878 2.576292 1.524322 0.000000 3.989265 3.360435 3.779270 2.941740 2.178885 1.098671 0.000000 3.508655 2.588114 3.924691 3.506570 2.147152 1.098875 1.785352 0.000000 2.867596 2.672005 2.835924 2.754350 2.178044 1.100127 1.786556 1.780842 0.000000 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2.123886 2.195889 4.171715 1.099874 2.803874 3.031237 2.418482 1.772264 0.000000 C10H16BNO4 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 0 208.92229999999998 AuxInfo=1/0/N:6,10,14,18,25,27,23,24,5,4,1,22,26,28,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:32BOOCCCHHHCHHHCHHHCHHHNC3C3CO1CO1HHHH/rB:s1;s1;s3;s2s4;s5;s6;s6;s6;s5;s10;s10;s10;s4;s14;s14;s14;s4;s18;s18;s18;s1;s22;s22;s23;s23;s24s25;s24;s25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9950118 0.3731015 0.3085747 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 5 8 8 6 6 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 6 6 6 8 6 8 1 1 1 1 -0.000102201 0.000031026 0.000003956 -0.000050764 -0.000119924 0.000051096 -0.000009909 0.000020681 0.000014713 -0.000028110 0.000187092 -0.000040614 -0.000067807 -0.000162835 -0.000055050 -0.000062921 -0.000020791 0.000021728 0.000029349 0.000014544 0.000012499 0.000022226 -0.000023757 -0.000017855 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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 B O O C C C H H H C H H H C H H H C H H H N C C C O C O H H H H 0.220749 -0.273844 -0.273608 -0.119661 -0.119613 0.016700 0.053386 0.057402 0.056281 0.028606 0.054689 0.047916 0.054612 0.028716 0.054634 0.054682 0.047872 0.016669 0.057377 0.056242 0.053438 -0.311022 0.178650 0.178534 -0.047508 -0.251046 -0.047356 -0.251337 0.101965 0.087011 0.086873 0.101987 -0.00000 -19.63543 -19.63536 -19.61860 -19.61857 -14.78457 -10.66984 -10.66977 -10.60993 -10.60968 -10.56165 -10.56143 -10.54054 -10.54053 -10.53891 -10.53889 -7.11205 -1.18428 -1.17125 -1.15828 -1.10443 -1.03455 -0.90106 -0.87983 -0.83651 -0.78645 -0.76512 -0.75455 -0.70610 -0.68799 -0.66281 -0.63247 -0.61168 -0.57081 -0.55806 -0.54480 -0.54035 -0.52635 -0.51664 -0.51262 -0.50430 -0.48733 -0.48503 -0.47450 -0.46644 -0.46291 -0.46127 -0.45885 -0.44167 -0.43563 -0.42565 -0.42469 -0.41484 -0.41321 -0.40326 -0.40195 -0.36797 -0.35483 -0.34613 -0.33428 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1.57525 1.58655 1.58851 1.59921 1.60073 1.61497 1.63368 1.65675 1.66611 1.66738 1.68309 1.68892 1.71987 1.72050 1.75507 1.76717 1.78003 1.78532 1.79454 1.80071 1.80697 1.81265 1.81392 1.83272 1.84665 1.84890 1.85843 1.86259 1.88695 1.88762 1.89791 1.91385 1.91509 1.92621 1.92929 1.93402 1.95750 1.97706 1.97823 1.98314 1.99769 2.00456 2.02578 2.02850 2.04235 2.04309 2.07803 2.08099 2.11036 2.12603 2.12934 2.16733 2.17432 2.20495 2.23077 2.23809 2.26264 2.28662 2.29951 2.33635 2.33928 2.39121 2.39199 2.40285 2.41480 2.42837 2.45337 2.45700 2.48226 2.49748 2.52271 2.54279 2.56542 2.56905 2.57342 2.60494 2.61292 2.66676 2.68824 2.71236 2.73242 2.75616 2.76152 2.77873 2.78092 2.79246 2.82596 2.82784 2.84113 2.85184 2.86619 2.88596 2.91487 2.93588 2.94164 2.94698 2.95160 2.96063 2.98756 2.99592 3.00761 3.01136 3.03595 3.03845 3.06026 3.11979 3.12320 3.15506 3.16722 3.24990 3.26722 3.28635 3.36676 3.43144 3.50454 3.52628 3.57128 3.66614 3.69365 3.74051 1-A. 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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) 0 1-A -770.5073434 7.115E-9 4.526E-6 17.6158827,-16.0048044,-1.6110783,0.0032335,0.0082646,0.7372823 C01 [X(C10H16B1N1O4)] 0.2588094 0.000029 0.0001125 0.000000306 -0.000000080 -0.000000095 0.000000582 -0.000002062 -0.000003865 0.000000263 0.000001900 0.000003570 0.000000294 0.000000835 0.000003215 0.000000471 -0.000000945 -0.000003037 0.000000195 0.000004396 -0.000007237 -0.000000169 0.000005843 -0.000007012 -0.000000229 0.000003305 -0.000011745 -0.000000037 0.000008097 -0.000005935 -0.000000007 -0.000005718 -0.000004894 -0.000000060 -0.000004631 -0.000003836 0.000000058 -0.000009711 -0.000002564 -0.000000107 -0.000006506 -0.000009601 -0.000000059 0.000005726 0.000004935 -0.000000074 0.000006532 0.000009645 -0.000000131 0.000004692 0.000003806 -0.000000029 0.000009637 0.000002529 0.000000352 -0.000004273 0.000007109 -0.000000152 -0.000003298 0.000011674 -0.000000148 -0.000008059 0.000006049 -0.000000170 -0.000005927 0.000006981 -0.000001519 0.000000193 0.000000142 -0.000000086 0.000000633 0.000004152 0.000000216 -0.000001361 -0.000004433 0.000000110 0.000000116 0.000003741 0.000000177 -0.000000722 0.000010299 0.000000053 -0.000000025 -0.000003346 -0.000000081 0.000001567 -0.000009956 0.000000090 0.000004409 0.000004737 -0.000000147 -0.000003210 0.000005565 -0.000000110 0.000003222 -0.000005697 0.000000150 -0.000004574 -0.000004899 208.92229999999998 AuxInfo=1/0/N:6,10,14,18,25,27,23,24,5,4,1,22,26,28,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:32BOOCCCHHHCHHHCHHHCHHHNC3C3CO1CO1HHHH/rB:s1;s1;s3;s2s4;s5;s6;s6;s6;s5;s10;s10;s10;s4;s14;s14;s14;s4;s18;s18;s18;s1;s22;s22;s23;s23;s24s25;s24;s25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KWY-DESKTOP KWY Title Card Required ES64L-G16RevA.03 90 C1[X(C10H16BNO4)] RM062X def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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 0 208.92229999999998 AuxInfo=1/0/N:6,10,14,18,25,27,23,24,5,4,1,22,26,28,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:32BOOCCCHHHCHHHCHHHCHHHNC3C3CO1CO1HHHH/rB:s1;s1;s3;s2s4;s5;s6;s6;s6;s5;s10;s10;s10;s4;s14;s14;s14;s4;s18;s18;s18;s1;s22;s22;s23;s23;s24s25;s24;s25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 2 3 4 4 4 5 5 6 6 6 10 10 10 14 14 14 18 18 18 22 22 23 23 24 24 25 25 25 27 27 2 3 22 5 4 5 14 18 6 10 7 8 9 11 12 13 15 16 17 19 20 21 23 24 25 26 27 28 27 29 30 31 32 1.3569 1.3569 1.4704 1.4479 1.4479 1.5682 1.5167 1.5244 1.5244 1.5167 1.0987 1.0988 1.1001 1.0999 1.0971 1.0992 1.0992 1.0999 1.0971 1.0988 1.1001 1.0987 1.4041 1.4041 1.5182 1.2001 1.5182 1.2001 1.5223 1.0999 1.097 1.097 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 3 3 3 5 5 14 2 2 2 4 4 6 5 5 5 7 7 8 5 5 5 11 11 12 4 4 4 15 15 16 4 4 4 19 19 20 1 1 23 22 22 25 22 22 27 23 23 23 27 27 29 24 24 24 25 25 31 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 3 22 22 5 4 5 14 18 14 18 18 4 6 10 6 10 10 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 26 27 28 28 27 29 30 29 30 30 25 31 32 31 32 32 114.501 122.7494 122.7496 106.3857 106.3856 101.9663 109.147 106.9005 114.6868 112.7581 110.6919 101.9663 106.9006 109.1469 112.758 114.6868 110.692 111.3052 108.79 111.1421 108.657 108.677 108.1875 110.2868 111.5405 109.5343 108.8864 108.2018 108.3084 109.5342 110.2869 111.5405 108.2018 108.3084 108.8864 108.7899 111.1422 111.3051 108.1875 108.657 108.677 124.0572 124.057 111.8858 108.4629 124.8596 126.6762 108.4629 124.8595 126.6763 105.0824 107.3532 109.0345 112.7495 114.7793 107.551 105.0823 109.0344 107.3533 114.7791 112.7497 107.5509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 22 2 22 2 2 3 3 1 1 1 1 1 1 3 3 3 14 14 14 18 18 18 3 3 3 5 5 5 18 18 18 3 3 3 5 5 5 14 14 14 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 6 6 6 1 1 24 24 1 1 23 23 22 22 22 26 26 26 22 22 22 28 28 28 23 23 23 29 29 29 30 30 30 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 2 3 3 22 22 22 22 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 4 4 23 24 23 24 4 6 10 5 14 18 2 6 10 2 6 10 2 6 10 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 25 26 25 26 27 28 27 28 27 29 30 27 29 30 25 31 32 25 31 32 24 31 32 24 31 32 24 31 32 -10.1371 169.863 -10.1381 169.8617 146.1776 -33.8221 -33.8222 146.1781 23.9689 -94.565 145.6722 23.9694 145.6729 -94.5645 -29.1003 85.1779 -146.9029 -146.9029 -32.6246 95.2945 85.1779 -160.5438 -32.6247 66.6933 -174.3264 -53.2003 -179.6565 -60.6762 60.4499 -50.6999 68.2804 -170.5935 -56.5714 62.4454 -176.2665 -167.822 -48.8053 72.4829 62.1921 -178.7912 -57.503 -176.2667 -56.5716 62.4451 72.4826 -167.8223 -48.8056 -57.5032 62.1919 -178.7914 -174.3258 -53.1997 66.6938 -60.6756 60.4504 -179.656 68.2809 -170.5931 -50.6995 176.6621 -3.7316 -3.3381 176.2681 176.6624 -3.7313 -3.3374 176.269 8.4798 -111.7724 131.995 -171.1173 68.6304 -47.6021 8.4794 131.9943 -111.7732 -171.1178 -47.6029 68.6296 -10.0297 -129.7935 106.5837 106.5834 -13.1803 -136.8032 -129.7937 110.4425 -13.1803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00067 0.00282 0.00301 0.00336 0.00465 0.00513 0.00602 0.00768 0.00881 0.01306 0.01908 0.02893 0.02988 0.03493 0.03667 0.03896 0.04055 0.04151 0.04185 0.04226 0.04262 0.04353 0.04365 0.04381 0.04446 0.04583 0.04791 0.06312 0.06615 0.06693 0.07181 0.07741 0.08806 0.08954 0.09349 0.09767 0.11918 0.12015 0.12164 0.12365 0.12717 0.13524 0.13894 0.13917 0.14376 0.14437 0.14591 0.14986 0.15470 0.17097 0.18754 0.18956 0.19045 0.21673 0.22604 0.23382 0.23396 0.25683 0.26502 0.27217 0.28285 0.29565 0.30094 0.30935 0.31291 0.32958 0.33034 0.34489 0.34492 0.34565 0.34591 0.34592 0.34617 0.34785 0.34799 0.34842 0.34877 0.35051 0.35053 0.35214 0.35246 0.35417 0.35490 0.35820 0.37434 0.37525 0.39756 0.44002 0.94690 0.96453 Angle between quadratic step and forces= 74.41 degrees. 1 2 0.00009709 0.00000001 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.56410 2.56410 2.77857 2.73606 2.73606 2.96344 2.86622 2.88067 2.88067 2.86622 2.07631 2.07650 2.07886 2.07855 2.07325 2.07722 2.07722 2.07855 2.07325 2.07650 2.07886 2.07631 2.65336 2.65336 2.86905 2.26791 2.86905 2.26791 2.87666 2.07846 2.07310 2.07310 2.07846 1.99842 2.14238 2.14238 1.85678 1.85678 1.77965 1.90497 1.86577 2.00166 1.96800 1.93194 1.77965 1.86577 1.90497 1.96800 2.00166 1.93194 1.94264 1.89874 1.93980 1.89642 1.89677 1.88823 1.92487 1.94675 1.91173 1.90043 1.88848 1.89034 1.91173 1.92487 1.94675 1.88848 1.89034 1.90043 1.89874 1.93980 1.94264 1.88823 1.89642 1.89677 2.16521 2.16520 1.95278 1.89303 2.17921 2.21092 1.89304 2.17921 2.21092 1.83403 1.87367 1.90301 1.96785 2.00328 1.87712 1.83403 1.90301 1.87367 2.00327 1.96785 1.87712 -0.17693 2.96467 -0.17694 2.96465 2.55128 -0.59031 -0.59031 2.55129 0.41834 -1.65047 2.54246 0.41835 2.54247 -1.65046 -0.50790 1.48664 -2.56394 -2.56394 -0.56941 1.66320 1.48663 -2.80202 -0.56941 1.16402 -3.04257 -0.92852 -3.13560 -1.05900 1.05505 -0.88488 1.19172 -2.97742 -0.98736 1.08988 -3.07643 -2.92905 -0.85181 1.26506 1.08546 -3.12049 -1.00362 -3.07643 -0.98736 1.08987 1.26506 -2.92905 -0.85182 -1.00362 1.08545 -3.12050 -3.04256 -0.92851 1.16403 -1.05899 1.05506 -3.13559 1.19173 -2.97741 -0.88487 3.08334 -0.06513 -0.05826 3.07646 3.08334 -0.06512 -0.05825 3.07647 0.14800 -1.95080 2.30375 -2.98656 1.19783 -0.83081 0.14799 2.30374 -1.95081 -2.98657 -0.83083 1.19781 -0.17505 -2.26532 1.86024 1.86023 -0.23004 -2.38767 -2.26533 1.92759 -0.23004 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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2.56410 2.77857 2.73606 2.73606 2.96344 2.86622 2.88067 2.88067 2.86622 2.07631 2.07650 2.07886 2.07855 2.07325 2.07722 2.07722 2.07855 2.07325 2.07650 2.07886 2.07631 2.65337 2.65337 2.86905 2.26791 2.86905 2.26791 2.87666 2.07846 2.07309 2.07309 2.07846 1.99842 2.14238 2.14238 1.85678 1.85678 1.77965 1.90497 1.86576 2.00166 1.96800 1.93194 1.77965 1.86576 1.90497 1.96800 2.00166 1.93194 1.94264 1.89874 1.93980 1.89642 1.89677 1.88823 1.92487 1.94675 1.91173 1.90043 1.88848 1.89034 1.91173 1.92487 1.94675 1.88848 1.89034 1.90043 1.89874 1.93980 1.94264 1.88823 1.89642 1.89677 2.16521 2.16521 1.95277 1.89303 2.17921 2.21092 1.89303 2.17921 2.21092 1.83403 1.87366 1.90302 1.96784 2.00329 1.87712 1.83403 1.90302 1.87366 2.00329 1.96784 1.87712 -0.17693 2.96466 -0.17693 2.96466 2.55141 -0.59018 -0.59018 2.55141 0.41833 -1.65049 2.54245 0.41833 2.54245 -1.65049 -0.50788 1.48665 -2.56392 -2.56392 -0.56939 1.66322 1.48665 -2.80200 -0.56939 1.16401 -3.04257 -0.92852 -3.13560 -1.05900 1.05505 -0.88488 1.19172 -2.97742 -0.98736 1.08987 -3.07643 -2.92905 -0.85182 1.26506 1.08545 -3.12050 -1.00362 -3.07643 -0.98736 1.08987 1.26506 -2.92905 -0.85182 -1.00362 1.08545 -3.12050 -3.04257 -0.92852 1.16401 -1.05900 1.05505 -3.13560 1.19172 -2.97742 -0.88488 3.08330 -0.06515 -0.05829 3.07645 3.08330 -0.06515 -0.05829 3.07645 0.14809 -1.95068 2.30386 -2.98649 1.19792 -0.83072 0.14810 2.30386 -1.95068 -2.98649 -0.83072 1.19792 -0.17517 -2.26546 1.86010 1.86010 -0.23020 -2.38783 -2.26546 1.92743 -0.23020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000464 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.214039e-10 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 1 1 1 2 3 4 4 4 5 5 6 6 6 10 10 10 14 14 14 18 18 18 22 22 23 23 24 24 25 25 25 27 27 2 3 22 5 4 5 14 18 6 10 7 8 9 11 12 13 15 16 17 19 20 21 23 24 25 26 27 28 27 29 30 31 32 1.3569 1.3569 1.4704 1.4479 1.4479 1.5682 1.5167 1.5244 1.5244 1.5167 1.0987 1.0988 1.1001 1.0999 1.0971 1.0992 1.0992 1.0999 1.0971 1.0988 1.1001 1.0987 1.4041 1.4041 1.5182 1.2001 1.5182 1.2001 1.5223 1.0999 1.097 1.097 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 3 3 3 5 5 14 2 2 2 4 4 6 5 5 5 7 7 8 5 5 5 11 11 12 4 4 4 15 15 16 4 4 4 19 19 20 1 1 23 22 22 25 22 22 27 23 23 23 27 27 29 24 24 24 25 25 31 1 1 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 3 22 22 5 4 5 14 18 14 18 18 4 6 10 6 10 10 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 23 24 24 25 26 26 27 28 28 27 29 30 29 30 30 25 31 32 31 32 32 114.501 122.7494 122.7496 106.3857 106.3856 101.9663 109.147 106.9005 114.6868 112.7581 110.6919 101.9663 106.9006 109.1469 112.758 114.6868 110.692 111.3052 108.79 111.1421 108.657 108.677 108.1875 110.2868 111.5405 109.5343 108.8864 108.2018 108.3084 109.5342 110.2869 111.5405 108.2018 108.3084 108.8864 108.7899 111.1422 111.3051 108.1875 108.657 108.677 124.0572 124.057 111.8858 108.4629 124.8596 126.6762 108.4629 124.8595 126.6763 105.0824 107.3532 109.0345 112.7495 114.7793 107.551 105.0823 109.0344 107.3533 114.7791 112.7497 107.5509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 22 2 22 2 2 3 3 1 1 1 1 1 1 3 3 3 14 14 14 18 18 18 3 3 3 5 5 5 18 18 18 3 3 3 5 5 5 14 14 14 2 2 2 4 4 4 10 10 10 2 2 2 4 4 4 6 6 6 1 1 24 24 1 1 23 23 22 22 22 26 26 26 22 22 22 28 28 28 23 23 23 29 29 29 30 30 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 2 3 3 22 22 22 22 5 5 5 4 4 4 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 5 4 4 23 24 23 24 4 6 10 5 14 18 2 6 10 2 6 10 2 6 10 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 7 8 9 7 8 9 7 8 9 11 12 13 11 12 13 11 12 13 25 26 25 26 27 28 27 28 27 29 30 27 29 30 25 31 32 25 31 32 24 31 32 24 31 32 24 31 -10.1371 169.863 -10.1381 169.8617 146.1776 -33.8221 -33.8222 146.1781 23.9689 -94.565 145.6722 23.9694 145.6729 -94.5645 -29.1003 85.1779 -146.9029 -146.9029 -32.6246 95.2945 85.1779 -160.5438 -32.6247 66.6933 -174.3264 -53.2003 -179.6565 -60.6762 60.4499 -50.6999 68.2804 -170.5935 -56.5714 62.4454 -176.2665 -167.822 -48.8053 72.4829 62.1921 -178.7912 -57.503 -176.2667 -56.5716 62.4451 72.4826 -167.8223 -48.8056 -57.5032 62.1919 -178.7914 -174.3258 -53.1997 66.6938 -60.6756 60.4504 -179.656 68.2809 -170.5931 -50.6995 176.6621 -3.7316 -3.3381 176.2681 176.6624 -3.7313 -3.3374 176.269 8.4798 -111.7724 131.995 -171.1173 68.6304 -47.6021 8.4794 131.9943 -111.7732 -171.1178 -47.6029 68.6296 -10.0297 -129.7935 106.5837 106.5834 -13.1803 -136.8032 -129.7937 110.4425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 320 A 304 A 304 512 320 60 60 1182.3084117796 32 32 32 1.00e+00 60 F 0.000000 1.356864 0.000000 1.356864 2.282365 0.000000 2.246280 2.344572 1.447859 0.000000 2.246281 1.447859 2.344571 1.568184 0.000000 3.048651 2.388159 3.112807 2.575353 1.524385 0.000000 3.989043 3.360631 3.777396 2.941088 2.179007 1.098737 0.000000 3.508245 2.588427 3.922777 3.505617 2.147151 1.098837 1.785251 0.000000 2.867094 2.672476 2.832961 2.753050 2.177986 1.100083 1.786488 1.781076 0.000000 3.499761 2.416060 3.665400 2.597406 1.516739 2.501635 2.747677 2.747157 3.466177 0.000000 4.304033 3.372632 4.170857 2.858824 2.160368 2.819009 2.620117 3.219422 3.807065 1.099922 0.000000 3.618405 2.640698 3.843802 2.874987 2.173956 3.462529 3.796193 3.703758 4.319277 1.097114 1.787377 0.000000 4.003466 2.718172 4.429967 3.536004 2.150286 2.665694 2.960086 2.453163 3.700522 1.099220 1.781417 1.780340 0.000000 3.499765 3.665401 2.416061 1.516739 2.597407 2.898920 2.770407 3.987946 2.906307 3.490978 3.302515 3.990328 4.391876 0.000000 4.003463 4.429965 2.718167 2.150285 3.536004 3.961670 3.854900 5.051243 3.839763 4.391877 4.184561 4.711728 5.365768 1.099220 0.000000 4.304037 4.170862 3.372633 2.160368 2.858831 3.085413 2.611137 4.103382 3.390799 3.302519 2.777889 3.869875 4.184563 1.099922 1.781417 0.000000 3.618416 3.843804 2.640704 2.173957 2.874986 2.621435 2.476305 3.699728 2.302642 3.990324 3.869868 4.666772 4.711722 1.097114 1.780340 1.787377 0.000000 3.048644 3.112807 2.388158 1.524385 2.575355 3.902246 4.179690 4.709538 4.243388 2.898921 3.085404 2.621440 3.961672 2.501634 2.665693 2.819004 3.462529 0.000000 3.508234 3.922775 2.588423 2.147151 3.505617 4.709536 4.959887 5.598180 4.858769 3.987946 4.103374 3.699733 5.051245 2.747156 2.453162 3.219417 3.703759 1.098837 0.000000 2.867086 2.832964 2.672479 2.177988 2.753052 4.243389 4.712846 4.858772 4.635687 2.906305 3.390788 2.302641 3.839766 3.466177 3.700522 3.807061 4.319279 1.100083 1.781076 0.000000 3.989038 3.777399 3.360630 2.179007 2.941091 4.179691 4.214589 4.959890 4.712846 2.770410 2.611129 2.476318 3.854904 2.747674 2.960085 2.620108 3.796189 1.098737 1.785251 1.786487 0.000000 1.470355 2.482248 2.482250 3.660310 3.660312 4.283098 5.294775 4.548529 3.917246 4.830180 5.715450 4.836049 5.189222 4.830188 5.189220 5.715458 4.836072 4.283080 4.548506 3.917223 5.294760 0.000000 2.538855 3.715566 3.064976 4.385835 4.769557 5.500916 6.442036 5.885199 5.064367 5.909425 6.733738 5.767709 6.397053 5.463393 5.554065 6.431981 5.547485 4.729182 4.686376 4.349382 5.812919 1.404098 0.000000 2.538852 3.064968 3.715568 4.769556 4.385836 4.729205 5.812942 4.686405 4.349412 5.463383 6.431975 5.547455 5.554064 5.909437 6.397056 6.733751 5.767737 5.500898 5.885176 5.064340 6.442019 1.404099 2.326535 0.000000 3.794132 4.820179 4.489133 5.823393 6.022253 6.596180 7.601020 6.814555 6.086527 7.146480 8.042388 7.017005 7.486983 6.878680 6.997988 7.856784 6.845173 6.220798 6.197797 5.768529 7.293709 2.372077 1.518238 2.413522 0.000000 2.923685 4.161245 2.970755 4.226754 4.970172 5.853808 6.675550 6.410545 5.455907 6.056327 6.761053 5.822155 6.716393 5.203639 5.074786 6.180564 5.439787 4.305052 4.008663 4.012460 5.394971 2.310431 1.200127 3.472475 2.433511 0.000000 3.794132 4.489127 4.820183 6.022252 5.823394 6.220820 7.293731 6.197825 5.768559 6.878668 7.856775 6.845140 6.997986 7.146493 7.486986 8.042401 7.017036 6.596159 6.814530 6.086497 7.601000 2.372078 2.413522 1.518238 1.522262 3.578472 0.000000 2.923677 2.970738 4.161242 4.970168 4.226750 4.305074 5.394995 4.008691 4.012489 5.203625 6.180557 5.439753 5.074780 6.056337 6.716395 6.761068 5.822181 5.853788 6.410522 5.455878 6.675533 2.310430 3.472474 1.200126 3.578472 4.565572 2.433512 0.000000 4.362132 5.501809 4.845439 6.262477 6.585595 7.005506 7.964357 7.288087 6.347918 7.832532 8.663468 7.794113 8.210104 7.129916 7.164099 8.167189 6.981570 6.774569 6.645201 6.466179 7.865533 3.026806 2.123885 3.084565 1.099874 2.803877 2.195886 4.171713 0.000000 4.530174 5.501270 5.200448 6.475127 6.729781 7.458158 8.458709 7.676792 7.031003 7.730473 8.642898 7.458593 8.093929 7.601046 7.649972 8.556945 7.681345 6.645403 6.555765 6.080778 7.705528 3.175377 2.143580 3.265079 1.097035 2.716374 2.218247 4.410381 1.772264 0.000000 4.530167 5.200438 5.501267 6.729778 6.475126 6.645424 7.705551 6.555792 6.080806 7.601035 8.556938 7.681314 7.649970 7.730484 8.093930 8.642912 7.458623 7.458136 7.676764 7.030973 8.458690 3.175374 3.265077 2.143579 2.218245 4.410380 1.097035 2.716377 2.418476 2.939348 0.000000 4.362138 4.845439 5.501819 6.585597 6.262481 6.774592 7.865555 6.645230 6.466210 7.129905 8.167179 6.981538 7.164098 7.832545 8.210109 8.663480 7.794144 7.005489 7.288066 6.347893 7.964340 3.026813 3.084569 2.123886 2.195889 4.171715 1.099874 2.803874 3.031237 2.418482 1.772264 0.000000 C10H16BNO4 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 0 208.92229999999998 AuxInfo=1/0/N:6,10,14,18,25,27,23,24,5,4,1,22,26,28,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:7.3,8.3,13.1,14.1/rA:32BOOCCCHHHCHHHCHHHCHHHNC3C3CO1CO1HHHH/rB:s1;s1;s3;s2s4;s5;s6;s6;s6;s5;s10;s10;s10;s4;s14;s14;s14;s4;s18;s18;s18;s1;s22;s22;s23;s23;s24s25;s24;s25;s25;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9950118 0.3731015 0.3085747 1 -770.507343368 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1134555900. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.48D-14 1.01D-09 XBig12= 6.70D+01 4.07D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.48D-14 1.01D-09 XBig12= 1.08D+01 7.57D-01. 96 vectors produced by pass 2 Test12= 1.48D-14 1.01D-09 XBig12= 2.03D-01 5.36D-02. 96 vectors produced by pass 3 Test12= 1.48D-14 1.01D-09 XBig12= 1.39D-03 4.92D-03. 96 vectors produced by pass 4 Test12= 1.48D-14 1.01D-09 XBig12= 7.79D-06 3.67D-04. 96 vectors produced by pass 5 Test12= 1.48D-14 1.01D-09 XBig12= 3.25D-08 2.34D-05. 55 vectors produced by pass 6 Test12= 1.48D-14 1.01D-09 XBig12= 9.66D-11 9.24D-07. 7 vectors produced by pass 7 Test12= 1.48D-14 1.01D-09 XBig12= 2.45D-13 4.93D-08. 2 vectors produced by pass 8 Test12= 1.48D-14 1.01D-09 XBig12= 5.61D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 99 vectors. Isotropic polarizability for W= 0.000000 158.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6879.700S 2022-01-26T14:53:35.000 -19.63543 -19.63536 -19.61860 -19.61857 -14.78457 -10.66984 -10.66977 -10.60993 -10.60968 -10.56166 -10.56143 -10.54054 -10.54053 -10.53891 -10.53889 -7.11205 -1.18428 -1.17125 -1.15828 -1.10443 -1.03455 -0.90106 -0.87983 -0.83651 -0.78645 -0.76512 -0.75455 -0.70610 -0.68799 -0.66281 -0.63247 -0.61168 -0.57081 -0.55806 -0.54480 -0.54035 -0.52635 -0.51664 -0.51262 -0.50430 -0.48733 -0.48503 -0.47450 -0.46644 -0.46291 -0.46127 -0.45885 -0.44167 -0.43563 -0.42565 -0.42469 -0.41484 -0.41321 -0.40326 -0.40195 -0.36797 -0.35483 -0.34613 -0.33428 -0.32526 0.03648 0.04660 0.08955 0.10686 0.12399 0.13718 0.14166 0.14321 0.14684 0.15848 0.16360 0.16819 0.16882 0.18521 0.19177 0.20144 0.20442 0.21343 0.21814 0.22689 0.22690 0.23623 0.25477 0.25774 0.26658 0.27033 0.27514 0.28828 0.30006 0.32410 0.32954 0.36630 0.37275 0.37645 0.38012 0.41034 0.44150 0.45938 0.46638 0.47390 0.47684 0.49871 0.50692 0.52938 0.53638 0.54464 0.56465 0.57484 0.58731 0.59142 0.60854 0.61737 0.62040 0.62780 0.65291 0.65336 0.65785 0.66671 0.66699 0.69102 0.69206 0.70144 0.70321 0.70879 0.71755 0.71823 0.72400 0.72957 0.73430 0.73576 0.74071 0.74081 0.74536 0.75003 0.76158 0.76187 0.76529 0.77578 0.77774 0.78149 0.78770 0.78867 0.79811 0.81928 0.82649 0.84438 0.87427 0.90314 0.92077 0.93857 0.95474 0.98687 1.00101 1.01506 1.02378 1.03450 1.07365 1.09082 1.10292 1.11135 1.16075 1.16689 1.17290 1.18029 1.19693 1.19719 1.23525 1.24374 1.28840 1.30398 1.31528 1.31536 1.36961 1.38677 1.39072 1.41532 1.42245 1.42979 1.45637 1.49303 1.49758 1.52616 1.52929 1.55472 1.57525 1.58655 1.58851 1.59921 1.60073 1.61497 1.63368 1.65675 1.66611 1.66738 1.68309 1.68892 1.71987 1.72050 1.75507 1.76717 1.78003 1.78532 1.79454 1.80071 1.80697 1.81265 1.81392 1.83272 1.84665 1.84890 1.85843 1.86259 1.88695 1.88762 1.89791 1.91385 1.91509 1.92621 1.92929 1.93402 1.95750 1.97706 1.97823 1.98314 1.99769 2.00456 2.02578 2.02850 2.04235 2.04309 2.07803 2.08099 2.11036 2.12603 2.12934 2.16733 2.17432 2.20495 2.23077 2.23809 2.26264 2.28662 2.29951 2.33635 2.33928 2.39121 2.39199 2.40285 2.41480 2.42837 2.45337 2.45700 2.48226 2.49748 2.52270 2.54279 2.56542 2.56905 2.57342 2.60494 2.61292 2.66676 2.68824 2.71236 2.73242 2.75616 2.76152 2.77873 2.78092 2.79246 2.82596 2.82784 2.84113 2.85184 2.86619 2.88596 2.91487 2.93588 2.94164 2.94698 2.95160 2.96063 2.98756 2.99592 3.00761 3.01136 3.03595 3.03845 3.06026 3.11979 3.12320 3.15506 3.16722 3.24990 3.26722 3.28635 3.36676 3.43144 3.50454 3.52628 3.57128 3.66615 3.69365 3.74051 1-A. Mulliken charges: 1 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 B O O C C C H H H C H H H C H H H C H H H N C C C O C O H H H H 0.220653 -0.273926 -0.273927 -0.119476 -0.119477 0.016493 0.053340 0.057372 0.056222 0.028527 0.054599 0.047881 0.054579 0.028526 0.054579 0.054599 0.047881 0.016493 0.057372 0.056222 0.053340 -0.311118 0.178729 0.178729 -0.047544 -0.250320 -0.047543 -0.250319 0.102154 0.086603 0.086603 0.102154 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 14 18 22 23 24 25 26 27 28 B O O C C C C C C N C C C O C O 0.220653 -0.273926 -0.273927 -0.119476 -0.119477 0.183426 0.185587 0.185586 0.183426 -0.311118 0.178729 0.178729 0.141213 -0.250320 0.141214 -0.250319 -0.00000 175.856 0.000 167.735 -0.000 -2.687 130.463 148.741 0.000 165.842 0.000 -1.248 125.357 -9.7890 -7.0438 -0.0008 0.0003 0.0005 12.3605 27.2512 52.6626 76.5553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4576 52.4434 76.3159 88.8815 112.2482 123.2400 186.9506 221.5516 241.1933 248.1801 265.5728 305.8064 308.3695 318.9355 334.3884 366.0299 372.5930 396.7246 452.2698 476.5543 502.9058 534.8536 559.8726 563.7675 590.4004 593.0951 650.0267 678.4106 690.8730 693.3711 810.8490 829.4083 876.6722 893.1077 941.1831 942.3360 975.1786 975.8055 1000.2084 1001.8461 1019.0131 1026.4412 1044.8153 1046.0721 1145.8079 1151.9960 1184.4792 1199.5869 1227.6485 1233.5117 1260.2410 1285.2787 1288.6704 1311.4580 1318.9450 1355.6585 1386.6541 1394.3284 1394.7611 1399.6128 1407.1939 1423.5118 1426.6800 1437.2363 1438.2933 1441.9264 1445.8869 1452.6103 1458.8322 1467.6774 1469.9311 1478.5503 1880.2509 1946.6297 3066.1791 3066.6166 3072.0749 3073.7584 3106.2259 3109.1010 3158.8621 3159.0566 3160.0110 3161.0402 3169.1917 3171.2613 3171.7278 3175.8826 3181.3910 3181.5478 5.3655 4.0574 4.5753 1.8292 3.5172 6.5116 6.4220 2.0146 1.5140 1.8777 1.7971 2.8046 2.0940 1.1654 1.1534 2.4217 2.0906 2.8036 3.8354 6.3553 2.6745 3.3878 2.1647 3.0053 3.9157 3.8619 9.1931 5.7405 6.1760 3.2608 7.9441 1.6890 3.3857 2.2163 1.4569 1.3980 2.2504 1.6634 1.3455 1.5160 2.4161 1.9501 2.3539 3.9303 2.4660 1.2978 2.9187 2.6935 5.4683 1.1658 2.8122 2.3408 2.0800 2.8528 2.0160 7.2418 1.3715 1.4209 1.4265 1.5406 1.0786 3.6870 1.1687 1.5646 1.8438 1.0694 1.1166 1.1329 1.0931 1.1200 1.2349 1.0762 12.9552 12.8565 1.0367 1.0369 1.0378 1.0381 1.0629 1.0680 1.1049 1.1048 1.1046 1.1041 1.1060 1.1051 1.1049 1.1042 1.1041 1.1041 0.0016 0.0066 0.0157 0.0085 0.0261 0.0583 0.1322 0.0583 0.0519 0.0681 0.0747 0.1545 0.1173 0.0698 0.0760 0.1912 0.1710 0.2600 0.4622 0.8504 0.3985 0.5710 0.3998 0.5628 0.8042 0.8004 2.2886 1.5566 1.7368 0.9237 3.0773 0.6846 1.5331 1.0416 0.7604 0.7314 1.2609 0.9332 0.7931 0.8965 1.4781 1.2105 1.5140 2.5340 1.9075 1.0148 2.4126 2.2837 4.8557 1.0451 2.6315 2.2783 2.0352 2.8909 2.0663 7.8414 1.5538 1.6276 1.6350 1.7780 1.2584 4.4020 1.4016 1.9042 2.2473 1.3100 1.3754 1.4085 1.3707 1.4214 1.5720 1.3862 26.9851 28.7038 5.7423 5.7453 5.7708 5.7787 6.0423 6.0825 6.4958 6.4963 6.4987 6.5004 6.5451 6.5481 6.5486 6.5619 6.5843 6.5845 0.0228 4.0232 11.5520 0.3408 0.0717 5.3072 1.4085 2.7994 0.2081 2.6184 0.4675 0.5631 0.2054 0.3067 0.0199 2.0311 0.7614 3.1425 4.1556 19.4368 1.1199 3.7742 10.0103 0.5328 7.6986 3.0638 27.7310 58.2044 58.1634 17.2372 7.6987 40.0744 13.3850 44.9019 0.8911 0.2187 0.1697 8.5518 0.4708 40.0022 7.5590 96.6956 34.2632 4.3369 2.6691 5.7781 472.2473 72.5795 310.7228 0.3153 28.0894 1.5568 0.9515 49.2765 51.9701 17.1387 49.1610 20.0168 3.5634 68.0417 11.1227 378.2581 155.4473 480.1364 597.4588 16.7534 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