Gaussian 16 GINC-EXP-2-21 GFERNAN (SMD = EtOH)-MN15/def2-SVP ES64L-G16RevC.01 13-Jan-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 (5D, 7F) def2SVP RMN15 def2SVP FOpt # opt freq=noraman mn15/def2svp scrf=(solvent=ethanol,smd) nosymm 276.2047999999999 0 1 AuxInfo=1/0/N:1;2;3;6;7;8;9;10;12;14;18;22;23;25;26;28;34;37;5;20;4;32;11;13;15;16;17;19;21;24;27;29;30;31;33;35;36;38;39;40/rA:40nC0C0C0O0N0C0C0C0C0C0H0C0H0C0H0H0H0C0H0N0H0C0C0H0C0C0H0C0H0H0H0O0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2509,1.3165,-.2754;-.9472,-.4157,.5369;-3.0851,-1.0627,.4292;-1.025,1.7967,-.0722;1.1375,2.119,-.7036;.2851,-.1305,.0475;1.3683,-1.0671,-.277;1.5638,-2.2097,.5215;2.2004,-.883,-1.397;2.5589,-3.1367,.2118;.9364,-2.3592,1.4052;3.2001,-1.8084,-1.6994;2.0461,-.0244,-2.0546;3.3854,-2.9375,-.8975;2.6955,-4.0156,.8466;3.833,-1.6494,-2.5758;4.1694,-3.6597,-1.1365;-1.7546,.837,.6596;-1.7939,1.1669,1.7171;-1.7678,-1.4933,.7071;-1.4638,-2.4526,.5457;-3.1239,.34,.2742;-4.3178,.9829,-.0206;-4.3516,2.0696,-.1274;-4.2309,-1.8379,.2861;-5.4259,-1.1792,-.0324;-6.337,-1.7682,-.1625;-5.4749,.209,-.1909;-6.4202,.6937,-.4439;-4.1954,-2.9227,.4043;2.0418,1.6435,-.7713;.2816,4.0625,-1.4937;.6856,3.2603,-1.1549;-.645,3.7292,-2.5307;-1.4045,3.0864,-2.1372;-1.0949,4.6236,-2.908;.098,3.0079,-3.6706;.4815,2.0754,-3.3125;-.5787,2.8282,-4.4798;.9074,3.6191,-4.0116; g16 Output=15_EtOH.log nprocshared=16 chk=1.chk mem=32GB # opt freq=noraman mn15/def2svp scrf=(solvent=ethanol,smd) nosymm 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-73/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 (SMD = EtOH)-MN15/def2-SVP Add virtual bond connecting atoms H33 and N5 Dist= 2.47D+00. 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 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 12 12 14 18 18 20 22 23 23 25 25 26 26 28 32 32 34 34 34 37 37 37 4 5 6 6 18 20 20 22 25 18 31 33 7 8 9 10 11 12 13 14 15 14 16 17 19 22 21 23 24 28 26 30 27 28 29 33 34 35 36 37 38 39 40 1.3783 1.2702 1.483 1.3562 1.4954 1.3652 1.4135 1.4117 1.3908 1.4103 1.024 1.3078 1.4683 1.4076 1.4074 1.3948 1.094 1.3954 1.0925 1.3976 1.0927 1.3972 1.0927 1.0924 1.1084 1.5068 1.0191 1.3876 1.0925 1.4025 1.4012 1.0918 1.0927 1.398 1.092 0.96 1.43 1.07 1.07 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 5 6 6 18 20 20 22 1 1 1 31 1 1 2 6 6 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 2 2 2 4 4 19 2 2 3 3 3 18 22 22 24 3 3 26 25 25 27 23 23 26 33 32 32 32 35 35 36 34 34 34 38 38 39 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 33 33 32 32 22 22 -1 -2 175.3884 estimate D2E/DX2|estimate D2E/DX2 181.5035 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 5 6 4 4 6 6 4 4 5 5 18 18 20 20 6 6 6 20 20 20 6 6 18 18 22 22 25 25 20 20 25 25 20 20 22 22 1 1 1 1 31 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 2 2 4 4 19 19 3 3 18 18 22 22 24 24 3 3 30 30 25 25 27 27 33 33 33 32 32 32 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 32 32 32 34 34 34 34 34 34 34 34 34 4 4 5 5 5 5 6 6 6 6 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 18 18 18 32 32 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 28 28 28 28 26 26 26 26 28 28 28 28 34 34 34 37 37 37 37 37 37 37 37 37 18 18 31 33 31 33 2 7 2 7 1 7 1 7 4 19 22 4 19 22 3 21 3 21 2 21 2 21 18 23 18 23 26 30 26 30 2 19 22 34 34 8 9 8 9 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 3 23 3 23 3 23 24 28 24 28 26 29 26 29 27 28 27 28 23 29 23 29 35 36 37 38 39 40 38 39 40 38 39 40 -167.6428 13.6619 177.6342 -12.781 -4.0331 165.5517 -5.0582 167.3652 176.495 -11.0817 -5.0965 -177.3389 158.0352 -14.2072 13.1387 -102.762 143.0488 -155.2913 88.808 -25.3812 -141.4758 8.5169 21.771 171.7637 -8.6824 -158.9338 170.1404 19.8889 -7.6318 179.2355 173.4514 0.3187 -178.0315 1.1237 0.6775 179.8327 -16.0073 101.4057 -130.5405 -57.351 107.7283 153.313 -28.7995 -35.9805 141.907 178.0294 -3.0506 0.0676 178.9877 -178.3575 -0.1732 -0.4442 177.7401 0.4077 179.8434 -178.5066 0.9291 0.349 179.7537 -177.843 1.5617 -0.5062 179.584 -179.9392 0.1509 0.1307 -179.9595 -179.2706 0.6393 19.1405 -168.9727 135.2144 -52.8988 -96.7107 75.1761 179.166 -1.4406 8.2264 -172.3802 1.5725 -178.7258 -179.0354 0.6662 179.2337 -0.5425 0.0807 -179.6955 -0.586 179.7124 179.6388 -0.0628 60.0001 -179.9999 -59.9999 64.4876 -175.5124 -55.5124 -55.5124 64.4876 -175.5124 -175.5124 -55.5124 64.4876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 40 1.00e+00 60 F Berny optimization. local minimum Step number 28 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00257 0.00420 0.00466 0.01210 0.01260 0.01417 0.01528 0.01673 0.01744 0.01781 0.01870 0.01895 0.02020 0.02079 0.02084 0.02095 0.02098 0.02115 0.02122 0.02131 0.02136 0.02140 0.02145 0.02147 0.02158 0.02173 0.02274 0.02342 0.02439 0.02841 0.03072 0.03621 0.05081 0.05428 0.05507 0.05584 0.05958 0.06030 0.06293 0.07738 0.11650 0.12840 0.13519 0.14525 0.15419 0.15788 0.15987 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16012 0.16081 0.16151 0.20530 0.21979 0.21997 0.22001 0.22428 0.22512 0.22627 0.23108 0.23498 0.24358 0.24595 0.24727 0.26235 0.28689 0.29111 0.30361 0.30473 0.32769 0.33928 0.34356 0.34501 0.34503 0.34504 0.34530 0.34533 0.34578 0.34605 0.34781 0.36010 0.36930 0.37232 0.37266 0.37389 0.38247 0.38626 0.40376 0.41279 0.41475 0.41638 0.42144 0.42628 0.44051 0.44474 0.44666 0.44983 0.45374 0.45518 0.46081 0.46282 0.46466 0.46557 0.47168 0.47351 0.49905 0.52373 0.78891 -2.42692272e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.59060 2.41004 2.78991 2.56772 2.82436 2.57338 2.67299 2.66738 2.62747 2.66941 1.93214 3.46264 2.77586 2.65948 2.65927 2.63586 2.06735 2.63676 2.06457 2.64091 2.06481 2.64011 2.06476 2.06435 2.09332 2.84518 1.92614 2.62222 2.06434 2.65006 2.64795 2.06305 2.06482 2.64195 2.06359 1.86648 2.65827 2.09502 2.08510 2.87015 2.08248 2.08085 2.08109 2.05866 1.91844 2.30574 1.92304 2.42812 1.90375 1.92759 2.23718 2.11821 1.89273 1.95207 1.97951 2.34085 1.83076 2.20814 2.23437 2.08633 2.12913 2.06709 2.10856 2.08260 2.09189 2.10473 2.09489 2.08311 2.09824 2.08822 2.09668 2.10190 2.08540 2.09583 2.08580 2.09865 2.09874 1.81889 1.92522 1.76756 1.88212 2.16911 1.88939 1.87208 2.14911 2.13672 1.84750 2.10347 2.32368 2.10456 2.07012 2.10845 2.05223 2.11326 2.11760 2.07679 2.12083 2.08555 2.10112 2.09094 2.09111 1.86165 1.93931 1.87765 1.96420 1.85295 1.91222 1.91381 1.92808 1.94458 1.92768 1.88526 1.88490 1.89161 2.93679 3.29427 -2.94241 0.22394 3.09908 -0.17684 -0.07388 2.93338 -0.07357 2.92637 3.09750 -0.18575 -0.09884 -3.09591 2.74743 -0.24963 0.23003 -1.78600 2.49918 -2.70863 1.55853 -0.43947 -2.47444 0.15843 0.37391 3.00678 -0.14587 -2.78317 2.97372 0.33642 -0.13638 3.12763 3.02547 0.00629 -3.10533 0.02158 0.01212 3.13903 -0.26977 1.77632 -2.27042 -1.19911 1.67556 2.67725 -0.50331 -0.63841 2.46422 3.10576 -0.05399 0.00174 3.12518 -3.11194 -0.00289 -0.00890 3.10016 0.00726 3.13929 -3.11608 0.01594 0.00712 3.13780 -3.10215 0.02853 -0.00912 3.13439 -3.14109 0.00241 0.00197 -3.14153 -3.12864 0.01104 0.33366 -2.95259 2.35884 -0.92742 -1.69093 1.30601 3.12555 -0.02656 0.14564 -3.00648 0.02857 -3.11871 -3.12357 0.01233 3.12801 -0.01007 0.00114 -3.13693 -0.01035 3.13693 3.13478 -0.00113 0.96003 2.98135 -1.19179 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0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00012 -0.00007 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00009 -0.00002 -0.00006 -0.00006 0.00011 -0.00002 0.00016 0.00007 -0.00001 0.00002 -0.00006 -0.00005 0.00003 -0.00003 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00008 0.00003 -0.00006 -0.00003 0.00006 -0.00002 0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00003 0.00004 0.00005 -0.00000 0.00020 0.00009 0.00012 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00006 0.00007 0.00006 0.00010 0.00009 0.00008 0.00009 0.00009 0.00008 0.00010 0.00009 0.00009 2.59060 2.41003 2.78992 2.56772 2.82436 2.57338 2.67300 2.66738 2.62747 2.66942 1.93214 3.46255 2.77586 2.65948 2.65927 2.63586 2.06735 2.63676 2.06457 2.64091 2.06481 2.64011 2.06476 2.06435 2.09331 2.84518 1.92614 2.62222 2.06434 2.65006 2.64795 2.06305 2.06482 2.64195 2.06359 1.86648 2.65827 2.09500 2.08509 2.87016 2.08246 2.08083 2.08108 2.05867 1.91844 2.30573 1.92304 2.42812 1.90375 1.92759 2.23718 2.11821 1.89274 1.95206 1.97963 2.34078 1.83076 2.20815 2.23436 2.08634 2.12913 2.06709 2.10856 2.08260 2.09189 2.10473 2.09489 2.08311 2.09824 2.08822 2.09668 2.10190 2.08540 2.09583 2.08579 2.09865 2.09874 1.81888 1.92523 1.76755 1.88212 2.16909 1.88940 1.87207 2.14909 2.13670 1.84750 2.10347 2.32368 2.10456 2.07012 2.10845 2.05223 2.11326 2.11760 2.07680 2.12083 2.08555 2.10112 2.09094 2.09111 1.86166 1.93931 1.87766 1.96420 1.85295 1.91222 1.91379 1.92809 1.94455 1.92770 1.88527 1.88489 1.89161 2.93679 3.29436 -2.94243 0.22388 3.09902 -0.17673 -0.07390 2.93354 -0.07350 2.92636 3.09752 -0.18580 -0.09889 -3.09587 2.74740 -0.24959 0.23004 -1.78600 2.49917 -2.70863 1.55853 -0.43949 -2.47443 0.15835 0.37394 3.00672 -0.14590 -2.78311 2.97370 0.33649 -0.13636 3.12764 3.02548 0.00629 -3.10533 0.02158 0.01213 3.13903 -0.26974 1.77636 -2.27037 -1.19911 1.67576 2.67734 -0.50319 -0.63841 2.46424 3.10575 -0.05400 0.00171 3.12514 -3.11194 -0.00288 -0.00887 3.10019 0.00727 3.13929 -3.11607 0.01595 0.00711 3.13779 -3.10217 0.02852 -0.00911 3.13438 -3.14108 0.00241 0.00197 -3.14152 -3.12865 0.01104 0.33366 -2.95258 2.35882 -0.92742 -1.69094 1.30601 3.12556 -0.02657 0.14563 -3.00650 0.02858 -3.11871 -3.12357 0.01233 3.12800 -0.01007 0.00114 -3.13694 -0.01035 3.13693 3.13478 -0.00112 0.96009 2.98142 -1.19174 1.08930 -3.09827 -0.99491 -1.07756 1.01805 3.12141 -3.10468 -1.00907 1.09429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000534 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.296996e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 12 12 14 18 18 20 22 23 23 25 25 26 26 28 32 32 34 34 34 37 37 37 4 5 6 6 18 20 20 22 25 18 31 33 7 8 9 10 11 12 13 14 15 14 16 17 19 22 21 23 24 28 26 30 27 28 29 33 34 35 36 37 38 39 40 1.3709 1.2753 1.4764 1.3588 1.4946 1.3618 1.4145 1.4115 1.3904 1.4126 1.0224 1.8324 1.4689 1.4073 1.4072 1.3948 1.094 1.3953 1.0925 1.3975 1.0926 1.3971 1.0926 1.0924 1.1077 1.5056 1.0193 1.3876 1.0924 1.4024 1.4012 1.0917 1.0927 1.3981 1.092 0.9877 1.4067 1.1086 1.1034 1.5188 1.102 1.1011 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 18 20 20 22 1 1 1 31 1 1 2 6 6 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 2 2 2 4 4 19 2 2 3 3 3 18 22 22 24 3 3 26 25 25 27 23 23 26 33 32 32 32 35 35 36 34 34 34 38 38 39 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 32 34 34 34 34 34 34 37 37 37 37 37 37 5 6 6 18 20 20 22 25 25 18 31 33 33 2 7 7 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 4 19 22 19 22 22 3 21 21 18 23 23 24 28 28 26 30 30 27 28 28 26 29 29 34 35 36 37 36 37 37 38 39 40 39 40 40 117.9524 109.9188 132.1092 110.1819 139.1208 109.077 110.4427 128.1809 121.3644 108.4452 111.8456 113.4177 134.121 104.8946 126.5173 128.02 119.538 121.9902 118.4353 120.8114 119.3242 119.8563 120.5923 120.0283 119.3535 120.2204 119.6465 120.1308 120.4299 119.4848 120.0824 119.5073 120.2439 120.2487 104.2145 110.3068 101.2735 107.8374 124.2807 108.2541 107.2621 123.135 122.4253 105.8539 120.5199 133.1372 120.5827 118.6093 120.8052 117.5841 121.0806 121.3298 118.9915 121.5147 119.4934 120.3851 119.8022 119.8119 106.6646 111.1143 107.5812 112.5403 106.166 109.5622 109.653 110.4706 111.416 110.4477 108.0176 107.9967 108.3815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 33 32 22 -1 168.2655 -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 5 6 4 4 6 6 4 4 5 5 18 18 20 20 6 6 6 20 20 20 6 6 18 18 22 22 25 25 20 20 25 25 20 20 22 22 1 1 1 1 31 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 2 2 4 4 19 19 3 3 18 18 22 22 24 24 3 3 30 30 25 25 27 27 33 33 33 32 32 32 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 32 32 32 34 34 34 34 34 34 34 34 4 4 5 5 5 5 6 6 6 6 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 18 18 18 32 32 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 28 28 28 28 26 26 26 26 28 28 28 28 34 34 34 37 37 37 37 37 37 37 37 18 18 31 33 31 33 2 7 2 7 1 7 1 7 4 19 22 4 19 22 3 21 3 21 2 21 2 21 18 23 18 23 26 30 26 30 2 19 22 34 34 8 9 8 9 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 3 23 3 23 3 23 24 28 24 28 26 29 26 29 27 28 27 28 23 29 23 29 35 36 37 38 39 40 38 39 40 38 39 -168.5877 12.8306 177.5645 -10.1321 -4.233 168.0704 -4.2152 167.6686 177.4736 -10.6426 -5.6633 -177.3823 157.4162 -14.3028 13.1795 -102.3305 143.1926 -155.193 89.297 -25.1799 -141.7752 9.0772 21.4237 172.2761 -8.3578 -159.4637 170.3816 19.2757 -7.8138 179.2002 173.3466 0.3606 -177.9221 1.2365 0.6946 179.8531 -15.4568 101.7754 -130.0854 -68.704 96.0023 153.395 -28.8373 -36.5783 141.1894 177.9467 -3.0934 0.0998 179.0597 -178.3012 -0.1653 -0.5099 177.626 0.4161 179.8678 -178.5383 0.9134 0.408 179.7827 -177.7403 1.6344 -0.5223 179.5871 -179.9713 0.1381 0.1131 -179.9963 -179.2578 0.6327 19.1173 -169.1711 135.1513 -53.1372 -96.8829 74.8286 179.0809 -1.522 8.3445 -172.2584 1.6369 -178.689 -178.9675 0.7066 179.2216 -0.5767 0.0653 -179.7331 -0.593 179.7329 179.6096 -0.0645 55.0056 170.8188 -68.2847 62.407 -177.5228 -57.009 -61.7453 58.3249 178.8387 -177.891 -57.8207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 276.2047999999999 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1.74018 1.74828 1.74991 1.75742 1.76177 1.77007 1.77173 1.78137 1.78728 1.80106 1.80226 1.80387 1.81238 1.81326 1.82324 1.83523 1.83669 1.84653 1.85042 1.86123 1.86877 1.87768 1.89764 1.90594 1.91360 1.91477 1.93660 1.93784 1.94303 1.94859 1.96022 1.96732 1.97056 1.97672 1.98069 1.99280 1.99599 2.02056 2.03217 2.06554 2.07417 2.08460 2.08700 2.09481 2.10987 2.11932 2.12576 2.13100 2.13959 2.14410 2.15209 2.16012 2.18710 2.19156 2.19415 2.20350 2.22366 2.23299 2.24634 2.25599 2.26393 2.27237 2.29759 2.30572 2.30847 2.31781 2.32935 2.33752 2.35285 2.38016 2.38442 2.40575 2.42409 2.44542 2.45765 2.48419 2.49932 2.50408 2.51510 2.52567 2.53078 2.54702 2.55286 2.57008 2.57424 2.58445 2.59287 2.65258 2.67412 2.68765 2.69863 2.70121 2.70515 2.70753 2.73954 2.75006 2.75631 2.77490 2.78863 2.79926 2.81377 2.82586 2.83532 2.85472 2.87462 2.88950 2.89438 2.92066 2.92859 2.95634 2.97988 3.00729 3.01657 3.04075 3.05788 3.06968 3.09786 3.10327 3.12723 3.15959 3.16280 3.22335 3.27642 3.32860 3.38026 3.42200 3.51640 3.53183 3.57618 3.75710 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 33 34 35 36 37 38 39 40 C C C O N C C C C C H C H C H H H C H N H C C H C C H C H H H O H C H H C H H H -0.019662 -0.069643 0.107210 -0.289095 -0.133429 0.067535 0.016064 -0.032397 -0.028766 -0.005348 -0.001936 -0.008494 -0.009011 0.002687 0.012291 0.012174 0.012698 0.253803 0.093427 -0.057040 0.172957 -0.039137 -0.046892 0.007205 -0.050110 -0.006126 0.018856 -0.001222 0.011711 -0.000264 0.129397 -0.404622 0.157505 0.132386 -0.010107 0.008537 -0.045401 0.005448 0.019153 0.017656 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1305 -10.3155 2.2451 10.7698 -107.6042 -145.6934 -127.4487 -0.1239 -4.0122 4.1119 19.3112 -18.7780 -0.5333 -0.1239 -4.0122 4.1119 186.8875 -217.1166 182.8503 71.1607 -33.9797 36.8096 102.7509 -5.1981 111.4042 9.4291 -5193.0462 -4292.6346 -1541.2188 351.0947 289.8000 308.2088 734.3666 290.2368 610.2269 -1385.5053 -1273.2697 -903.5757 222.8437 106.2375 73.2343 0 -954.7737001 7.827E-9 4.189E-6 14.3574135,-13.9609465,-0.396467,-0.0920966,-2.9829849,3.0571023 C01 [X(C18H18N2O2)] -0.8382094 -4.0584168 0.8833093 0.000004391 0.000007380 -0.000007824 0.000000600 -0.000001699 -0.000004547 -0.000001839 -0.000002234 -0.000004176 0.000000635 -0.000002637 0.000003616 -0.000006530 -0.000001892 -0.000000245 0.000004478 0.000002944 0.000003857 -0.000002212 -0.000000753 -0.000004562 0.000002465 0.000000134 -0.000002902 0.000002085 0.000003070 -0.000000164 0.000003827 0.000001140 -0.000004838 0.000003412 -0.000000558 -0.000002715 0.000000202 0.000004957 -0.000003438 0.000000364 0.000005473 -0.000000969 0.000003308 0.000003509 -0.000005447 0.000004310 0.000001158 -0.000005658 0.000001217 0.000006159 -0.000003673 0.000003480 0.000004699 -0.000005655 -0.000003665 -0.000005254 0.000004784 -0.000000285 -0.000003170 0.000000670 0.000004885 -0.000005112 0.000006766 0.000002563 -0.000002457 -0.000006206 0.000001636 -0.000004255 0.000001140 -0.000001265 -0.000003609 0.000001914 -0.000001222 -0.000004020 0.000003256 0.000002766 -0.000004662 -0.000000535 0.000001358 -0.000005296 0.000000084 0.000001846 -0.000005634 -0.000000465 0.000000568 -0.000004875 0.000001180 -0.000000441 -0.000005683 0.000002310 0.000003138 -0.000004379 -0.000002239 -0.000004253 0.000002651 0.000001856 -0.000002309 -0.000003831 0.000006191 0.000000163 0.000003644 0.000006441 -0.000016365 0.000002891 0.000003740 0.000000457 0.000005664 0.000003081 -0.000001446 -0.000002682 0.000003554 0.000003024 0.000002111 -0.000003226 -0.000007598 0.000009821 -0.000000380 -0.000001542 0.000008381 0.000010717 -0.000006209 -0.000001098 0.000004708 276.2047999999999 AuxInfo=1/0/N:1;2;3;6;7;8;9;10;12;14;18;22;23;25;26;28;34;37;5;20;4;32;11;13;15;16;17;19;21;24;27;29;30;31;33;35;36;38;39;40/rA:40nC0C0C0O0N0C0C0C0C0C0H0C0H0C0H0H0H0C0H0N0H0C0C0H0C0C0H0C0H0H0H0O0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2689,1.2139,-.2286;-.9418,-.494,.5925;-3.0878,-1.1126,.489;-.9887,1.7174,-.0186;1.1623,2.0053,-.6781;.2967,-.2245,.103;1.3685,-1.1755,-.2203;1.5545,-2.3124,.588;2.1951,-1.0123,-1.3475;2.5361,-3.2545,.281;.9303,-2.4459,1.4766;3.1817,-1.9524,-1.6467;2.0477,-.1597,-2.0146;3.358,-3.0758,-.835;2.6655,-4.1292,.923;3.811,-1.8096,-2.5284;4.1315,-3.81,-1.072;-1.7336,.7676,.7153;-1.763,1.1018,1.771;-1.7733,-1.5594,.76;-1.4813,-2.5237,.6061;-3.1094,.2901,.3332;-4.296,.9488,.0439;-4.3167,2.0358,-.0621;-4.2431,-1.8739,.3513;-5.4306,-1.1999,.037;-6.3497,-1.7772,-.0892;-5.4628,.1887,-.1218;-6.403,.685,-.3711;-4.2206,-2.9589,.4704;2.0713,1.5448,-.7616;-.0494,4.3462,-1.6221;.4935,3.6181,-1.234;-.7109,3.8047,-2.7392;-1.2935,2.9036,-2.4603;-1.4463,4.551,-3.0852;.2422,3.4637,-3.8715;.9598,2.6909,-3.5517;-.2989,3.0827,-4.7516;.8142,4.3547,-4.1744; Gaussian 16 GINC-EXP-2-21 GFERNAN (SMD = EtOH)-MN15/def2-SVP ES64L-G16RevC.01 RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/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 0 276.2047999999999 AuxInfo=1/0/N:1;2;3;6;7;8;9;10;12;14;18;22;23;25;26;28;34;37;5;20;4;32;11;13;15;16;17;19;21;24;27;29;30;31;33;35;36;38;39;40/rA:40nC0C0C0O0N0C0C0C0C0C0H0C0H0C0H0H0H0C0H0N0H0C0C0H0C0C0H0C0H0H0H0O0H0C0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2689,1.2139,-.2286;-.9418,-.494,.5925;-3.0878,-1.1126,.489;-.9887,1.7174,-.0186;1.1623,2.0053,-.6781;.2967,-.2245,.103;1.3685,-1.1755,-.2203;1.5545,-2.3124,.588;2.1951,-1.0123,-1.3475;2.5361,-3.2545,.281;.9303,-2.4459,1.4766;3.1817,-1.9524,-1.6467;2.0477,-.1597,-2.0146;3.358,-3.0758,-.835;2.6655,-4.1292,.923;3.811,-1.8096,-2.5284;4.1315,-3.81,-1.072;-1.7336,.7676,.7153;-1.763,1.1018,1.771;-1.7733,-1.5594,.76;-1.4813,-2.5237,.6061;-3.1094,.2901,.3332;-4.296,.9488,.0439;-4.3167,2.0358,-.0621;-4.2431,-1.8739,.3513;-5.4306,-1.1999,.037;-6.3497,-1.7772,-.0892;-5.4628,.1887,-.1218;-6.403,.685,-.3711;-4.2206,-2.9589,.4704;2.0713,1.5448,-.7616;-.0494,4.3462,-1.6221;.4935,3.6181,-1.234;-.7109,3.8047,-2.7392;-1.2935,2.9036,-2.4603;-1.4463,4.551,-3.0852;.2422,3.4637,-3.8715;.9598,2.6909,-3.5517;-.2989,3.0827,-4.7516;.8142,4.3547,-4.1744; (SMD = EtOH)-MN15/def2-SVP 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 12 12 14 18 18 20 22 23 23 25 25 26 26 28 32 32 34 34 34 37 37 37 4 5 6 6 18 20 20 22 25 18 31 33 7 8 9 10 11 12 13 14 15 14 16 17 19 22 21 23 24 28 26 30 27 28 29 33 34 35 36 37 38 39 40 1.3709 1.2753 1.4764 1.3588 1.4946 1.3618 1.4145 1.4115 1.3904 1.4126 1.0224 1.8324 1.4689 1.4073 1.4072 1.3948 1.094 1.3953 1.0925 1.3975 1.0926 1.3971 1.0926 1.0924 1.1077 1.5056 1.0193 1.3876 1.0924 1.4024 1.4012 1.0917 1.0927 1.3981 1.092 0.9877 1.4067 1.1086 1.1034 1.5188 1.102 1.1011 1.1013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 6 6 18 20 20 22 1 1 1 31 1 1 2 6 6 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 2 2 2 4 4 19 2 2 3 3 3 18 22 22 24 3 3 26 25 25 27 23 23 26 33 32 32 32 35 35 36 34 34 34 38 38 39 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 32 34 34 34 34 34 34 37 37 37 37 37 37 5 6 6 18 20 20 22 25 25 18 31 33 33 2 7 7 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 4 19 22 19 22 22 3 21 21 18 23 23 24 28 28 26 30 30 27 28 28 26 29 29 34 35 36 37 36 37 37 38 39 40 39 40 40 117.9524 109.9188 132.1092 110.1819 139.1208 109.077 110.4427 128.1809 121.3644 108.4452 111.8456 113.4177 134.121 104.8946 126.5173 128.02 119.538 121.9902 118.4353 120.8114 119.3242 119.8563 120.5923 120.0283 119.3535 120.2204 119.6465 120.1308 120.4299 119.4848 120.0824 119.5073 120.2439 120.2487 104.2145 110.3068 101.2735 107.8374 124.2807 108.2541 107.2621 123.135 122.4253 105.8539 120.5199 133.1372 120.5827 118.6093 120.8052 117.5841 121.0806 121.3298 118.9915 121.5147 119.4934 120.3851 119.8022 119.8119 106.6646 111.1143 107.5812 112.5403 106.166 109.5622 109.653 110.4706 111.416 110.4477 108.0176 107.9967 108.3815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 33 33 32 32 22 22 -1 -2 168.2655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.7475 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 5 6 4 4 6 6 4 4 5 5 18 18 20 20 6 6 6 20 20 20 6 6 18 18 22 22 25 25 20 20 25 25 20 20 22 22 1 1 1 1 31 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 2 2 4 4 19 19 3 3 18 18 22 22 24 24 3 3 30 30 25 25 27 27 33 33 33 32 32 32 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 32 32 32 34 34 34 34 34 34 34 34 34 4 4 5 5 5 5 6 6 6 6 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 18 18 18 32 32 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 28 28 28 28 26 26 26 26 28 28 28 28 34 34 34 37 37 37 37 37 37 37 37 37 18 18 31 33 31 33 2 7 2 7 1 7 1 7 4 19 22 4 19 22 3 21 3 21 2 21 2 21 18 23 18 23 26 30 26 30 2 19 22 34 34 8 9 8 9 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 3 23 3 23 3 23 24 28 24 28 26 29 26 29 27 28 27 28 23 29 23 29 35 36 37 38 39 40 38 39 40 38 39 40 -168.5877 12.8306 177.5645 -10.1321 -4.233 168.0704 -4.2152 167.6686 177.4736 -10.6426 -5.6633 -177.3823 157.4162 -14.3028 13.1795 -102.3305 143.1926 -155.193 89.297 -25.1799 -141.7752 9.0772 21.4237 172.2761 -8.3578 -159.4637 170.3816 19.2757 -7.8138 179.2002 173.3466 0.3606 -177.9221 1.2365 0.6946 179.8531 -15.4568 101.7754 -130.0854 -68.704 96.0023 153.395 -28.8373 -36.5783 141.1894 177.9467 -3.0934 0.0998 179.0597 -178.3012 -0.1653 -0.5099 177.626 0.4161 179.8678 -178.5383 0.9134 0.408 179.7827 -177.7403 1.6344 -0.5223 179.5871 -179.9713 0.1381 0.1131 -179.9963 -179.2578 0.6327 19.1173 -169.1711 135.1513 -53.1372 -96.8829 74.8286 179.0809 -1.522 8.3445 -172.2584 1.6369 -178.689 -178.9675 0.7066 179.2216 -0.5767 0.0653 -179.7331 -0.593 179.7329 179.6096 -0.0645 55.0056 170.8188 -68.2847 62.407 -177.5228 -57.009 -61.7453 58.3249 178.8387 -177.891 -57.8207 62.693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00171 0.00316 0.00457 0.00557 0.00594 0.00784 0.00955 0.01035 0.01195 0.01422 0.01495 0.01537 0.01722 0.01742 0.01813 0.01854 0.01933 0.01998 0.02059 0.02249 0.02428 0.02506 0.02529 0.02579 0.02632 0.02702 0.02756 0.02973 0.03019 0.03038 0.03103 0.03201 0.03846 0.04112 0.04185 0.04784 0.04796 0.05247 0.05594 0.06457 0.06601 0.09211 0.10034 0.10128 0.10174 0.10235 0.10413 0.10755 0.11192 0.11297 0.11474 0.11544 0.11698 0.11743 0.12042 0.12078 0.12427 0.15522 0.15781 0.15987 0.17916 0.18154 0.18222 0.18235 0.18347 0.18684 0.19125 0.19283 0.21104 0.22472 0.23722 0.23948 0.26315 0.26586 0.29252 0.30412 0.30817 0.32133 0.32715 0.32994 0.33858 0.33990 0.34599 0.34862 0.34940 0.36023 0.36225 0.36571 0.36873 0.36897 0.36916 0.37021 0.37059 0.37101 0.37186 0.37324 0.38009 0.38552 0.43068 0.43196 0.44062 0.44093 0.44484 0.46167 0.46681 0.47443 0.47559 0.48602 0.48911 0.49677 0.52427 0.52603 0.55675 0.76370 Angle between quadratic step and forces= 65.95 degrees. 1 2 0.00021650 0.00000002 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.59060 2.41004 2.78991 2.56772 2.82436 2.57338 2.67299 2.66738 2.62747 2.66941 1.93214 3.46264 2.77586 2.65948 2.65927 2.63586 2.06735 2.63676 2.06457 2.64091 2.06481 2.64011 2.06476 2.06435 2.09332 2.84518 1.92614 2.62222 2.06434 2.65006 2.64795 2.06305 2.06482 2.64195 2.06359 1.86648 2.65827 2.09502 2.08510 2.87015 2.08248 2.08085 2.08109 2.05866 1.91844 2.30574 1.92304 2.42812 1.90375 1.92759 2.23718 2.11821 1.89273 1.95207 1.97951 2.34085 1.83076 2.20814 2.23437 2.08633 2.12913 2.06709 2.10856 2.08260 2.09189 2.10473 2.09489 2.08311 2.09824 2.08822 2.09668 2.10190 2.08540 2.09583 2.08580 2.09865 2.09874 1.81889 1.92522 1.76756 1.88212 2.16911 1.88939 1.87208 2.14911 2.13672 1.84750 2.10347 2.32368 2.10456 2.07012 2.10845 2.05223 2.11326 2.11760 2.07679 2.12083 2.08555 2.10112 2.09094 2.09111 1.86165 1.93931 1.87765 1.96420 1.85295 1.91222 1.91381 1.92808 1.94458 1.92768 1.88526 1.88490 1.89161 2.93679 3.29427 -2.94241 0.22394 3.09908 -0.17684 -0.07388 2.93338 -0.07357 2.92637 3.09750 -0.18575 -0.09884 -3.09591 2.74743 -0.24963 0.23003 -1.78600 2.49918 -2.70863 1.55853 -0.43947 -2.47444 0.15843 0.37391 3.00678 -0.14587 -2.78317 2.97372 0.33642 -0.13638 3.12763 3.02547 0.00629 -3.10533 0.02158 0.01212 3.13903 -0.26977 1.77632 -2.27042 -1.19911 1.67556 2.67725 -0.50331 -0.63841 2.46422 3.10576 -0.05399 0.00174 3.12518 -3.11194 -0.00289 -0.00890 3.10016 0.00726 3.13929 -3.11608 0.01594 0.00712 3.13780 -3.10215 0.02853 -0.00912 3.13439 -3.14109 0.00241 0.00197 -3.14153 -3.12864 0.01104 0.33366 -2.95259 2.35884 -0.92742 -1.69093 1.30601 3.12555 -0.02656 0.14564 -3.00648 0.02857 -3.11871 -3.12357 0.01233 3.12801 -0.01007 0.00114 -3.13693 -0.01035 3.13693 3.13478 -0.00113 0.96003 2.98135 -1.19179 1.08921 -3.09836 -0.99500 -1.07766 1.01796 3.12132 -3.10478 -1.00916 1.09420 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00001 -0.00017 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00015 -0.00013 0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00000 -0.00003 0.00002 -0.00003 -0.00007 -0.00007 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 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00006 0.00014 -0.00006 -0.00007 -0.00005 -0.00004 -0.00002 -0.00002 0.00006 -0.00005 0.00004 -0.00007 -0.00002 0.00009 -0.00003 0.00008 -0.00002 -0.00003 -0.00007 -0.00001 -0.00002 -0.00005 0.00009 -0.00024 0.00007 -0.00025 -0.00007 0.00026 -0.00004 0.00028 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00006 0.00009 0.00010 0.00002 -0.00002 0.00014 0.00016 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00003 0.00004 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00003 -0.00003 -0.00000 -0.00004 -0.00001 0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 0.00008 0.00007 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00010 0.00010 0.00009 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00017 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00015 -0.00013 0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00000 -0.00003 0.00002 -0.00003 -0.00007 -0.00007 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 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00000 -0.00006 0.00014 -0.00006 -0.00007 -0.00005 -0.00004 -0.00002 -0.00002 0.00006 -0.00005 0.00004 -0.00007 -0.00002 0.00009 -0.00003 0.00008 -0.00002 -0.00003 -0.00007 -0.00001 -0.00002 -0.00005 0.00009 -0.00024 0.00007 -0.00025 -0.00007 0.00026 -0.00004 0.00028 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00006 0.00009 0.00010 0.00002 -0.00002 0.00014 0.00016 0.00001 0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00002 0.00002 0.00003 0.00004 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00003 -0.00003 -0.00000 -0.00004 -0.00001 0.00000 -0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00006 0.00008 0.00007 0.00008 0.00008 0.00007 0.00009 0.00009 0.00008 0.00010 0.00010 0.00009 2.59059 2.41003 2.78992 2.56771 2.82436 2.57339 2.67301 2.66738 2.62747 2.66943 1.93214 3.46247 2.77586 2.65948 2.65927 2.63586 2.06735 2.63676 2.06457 2.64091 2.06481 2.64011 2.06476 2.06435 2.09331 2.84518 1.92615 2.62223 2.06434 2.65006 2.64795 2.06305 2.06482 2.64195 2.06359 1.86648 2.65828 2.09500 2.08508 2.87016 2.08245 2.08082 2.08107 2.05868 1.91844 2.30573 1.92304 2.42810 1.90376 1.92759 2.23717 2.11821 1.89274 1.95206 1.97966 2.34072 1.83076 2.20815 2.23434 2.08633 2.12913 2.06709 2.10856 2.08260 2.09189 2.10473 2.09489 2.08311 2.09824 2.08822 2.09668 2.10190 2.08540 2.09584 2.08579 2.09865 2.09874 1.81888 1.92525 1.76754 1.88211 2.16908 1.88941 1.87204 2.14904 2.13666 1.84751 2.10347 2.32367 2.10456 2.07012 2.10845 2.05223 2.11326 2.11760 2.07680 2.12083 2.08555 2.10112 2.09094 2.09111 1.86166 1.93930 1.87767 1.96421 1.85295 1.91222 1.91378 1.92810 1.94454 1.92770 1.88527 1.88489 1.89161 2.93673 3.29440 -2.94247 0.22386 3.09904 -0.17688 -0.07390 2.93336 -0.07351 2.92632 3.09754 -0.18582 -0.09886 -3.09582 2.74740 -0.24956 0.23000 -1.78604 2.49912 -2.70864 1.55851 -0.43952 -2.47436 0.15818 0.37399 3.00653 -0.14594 -2.78291 2.97368 0.33670 -0.13634 3.12765 3.02549 0.00629 -3.10534 0.02156 0.01213 3.13904 -0.26971 1.77641 -2.27032 -1.19909 1.67554 2.67739 -0.50315 -0.63841 2.46424 3.10574 -0.05401 0.00171 3.12514 -3.11193 -0.00287 -0.00886 3.10020 0.00727 3.13929 -3.11606 0.01596 0.00710 3.13779 -3.10217 0.02852 -0.00910 3.13439 -3.14108 0.00242 0.00197 -3.14152 -3.12866 0.01104 0.33367 -2.95256 2.35881 -0.92742 -1.69096 1.30600 3.12556 -0.02657 0.14561 -3.00651 0.02857 -3.11871 -3.12357 0.01233 3.12800 -0.01007 0.00114 -3.13694 -0.01035 3.13693 3.13478 -0.00112 0.96009 2.98143 -1.19172 1.08929 -3.09828 -0.99493 -1.07756 1.01805 3.12140 -3.10468 -1.00906 1.09429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001048 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.954176e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 9 9 10 10 12 12 14 18 18 20 22 23 23 25 25 26 26 28 32 32 34 34 34 37 37 37 4 5 6 6 18 20 20 22 25 18 31 33 7 8 9 10 11 12 13 14 15 14 16 17 19 22 21 23 24 28 26 30 27 28 29 33 34 35 36 37 38 39 40 1.3709 1.2753 1.4764 1.3588 1.4946 1.3618 1.4145 1.4115 1.3904 1.4126 1.0224 1.8324 1.4689 1.4073 1.4072 1.3948 1.094 1.3953 1.0925 1.3975 1.0926 1.3971 1.0926 1.0924 1.1077 1.5056 1.0193 1.3876 1.0924 1.4024 1.4012 1.0917 1.0927 1.3981 1.092 0.9877 1.4067 1.1086 1.1034 1.5188 1.102 1.1011 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 18 20 20 22 1 1 1 31 1 1 2 6 6 8 7 7 10 7 7 12 8 8 14 9 9 14 10 10 12 2 2 2 4 4 19 2 2 3 3 3 18 22 22 24 3 3 26 25 25 27 23 23 26 33 32 32 32 35 35 36 34 34 34 38 38 39 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 14 14 14 18 18 18 18 18 18 20 20 20 22 22 22 23 23 23 25 25 25 26 26 26 28 28 28 32 34 34 34 34 34 34 37 37 37 37 37 37 5 6 6 18 20 20 22 25 25 18 31 33 33 2 7 7 8 9 9 10 11 11 12 13 13 14 15 15 14 16 16 12 17 17 4 19 22 19 22 22 3 21 21 18 23 23 24 28 28 26 30 30 27 28 28 26 29 29 34 35 36 37 36 37 37 38 39 40 39 40 40 117.9524 109.9188 132.1092 110.1819 139.1208 109.077 110.4427 128.1809 121.3644 108.4452 111.8456 113.4177 134.121 104.8946 126.5173 128.02 119.538 121.9902 118.4353 120.8114 119.3242 119.8563 120.5923 120.0283 119.3535 120.2204 119.6465 120.1308 120.4299 119.4848 120.0824 119.5073 120.2439 120.2487 104.2145 110.3068 101.2735 107.8374 124.2807 108.2541 107.2621 123.135 122.4253 105.8539 120.5199 133.1372 120.5827 118.6093 120.8052 117.5841 121.0806 121.3298 118.9915 121.5147 119.4934 120.3851 119.8022 119.8119 106.6646 111.1143 107.5812 112.5403 106.166 109.5622 109.653 110.4706 111.416 110.4477 108.0176 107.9967 108.3815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 33 32 22 -1 168.2655 -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 5 6 4 4 6 6 4 4 5 5 18 18 20 20 6 6 6 20 20 20 6 6 18 18 22 22 25 25 20 20 25 25 20 20 22 22 1 1 1 1 31 1 1 2 2 6 6 9 9 6 6 8 8 7 7 11 11 7 7 13 13 8 8 15 15 9 9 16 16 2 2 4 4 19 19 3 3 18 18 22 22 24 24 3 3 30 30 25 25 27 27 33 33 33 32 32 32 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 18 18 18 18 18 18 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 32 32 32 34 34 34 34 34 34 34 34 4 4 5 5 5 5 6 6 6 6 6 6 6 6 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 18 18 18 32 32 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 28 28 28 28 26 26 26 26 28 28 28 28 34 34 34 37 37 37 37 37 37 37 37 18 18 31 33 31 33 2 7 2 7 1 7 1 7 4 19 22 4 19 22 3 21 3 21 2 21 2 21 18 23 18 23 26 30 26 30 2 19 22 34 34 8 9 8 9 10 11 10 11 12 13 12 13 14 15 14 15 14 16 14 16 12 17 12 17 10 17 10 17 3 23 3 23 3 23 24 28 24 28 26 29 26 29 27 28 27 28 23 29 23 29 35 36 37 38 39 40 38 39 40 38 39 -168.5877 12.8306 177.5645 -10.1321 -4.233 168.0704 -4.2152 167.6686 177.4736 -10.6426 -5.6633 -177.3823 157.4162 -14.3028 13.1795 -102.3305 143.1926 -155.193 89.297 -25.1799 -141.7752 9.0772 21.4237 172.2761 -8.3578 -159.4637 170.3816 19.2757 -7.8138 179.2002 173.3466 0.3606 -177.9221 1.2365 0.6946 179.8531 -15.4568 101.7754 -130.0854 -68.704 96.0023 153.395 -28.8373 -36.5783 141.1894 177.9467 -3.0934 0.0998 179.0597 -178.3012 -0.1653 -0.5099 177.626 0.4161 179.8678 -178.5383 0.9134 0.408 179.7827 -177.7403 1.6344 -0.5223 179.5871 -179.9713 0.1381 0.1131 -179.9963 -179.2578 0.6327 19.1173 -169.1711 135.1513 -53.1372 -96.8829 74.8286 179.0809 -1.522 8.3445 -172.2584 1.6369 -178.689 -178.9675 0.7066 179.2216 -0.5767 0.0653 -179.7331 -0.593 179.7329 179.6096 -0.0645 55.0056 170.8188 -68.2847 62.407 -177.5228 -57.009 -61.7453 58.3249 178.8387 -177.891 -57.8207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 40 40 40 1.00e+00 60 F 0.000000 2.248817 0.000000 4.146672 2.235703 0.000000 1.370886 2.294788 3.559845 0.000000 1.275338 3.505491 5.398749 2.268225 0.000000 1.476357 1.358776 3.520291 2.331953 2.516187 0.000000 2.630277 2.542195 4.512809 3.737131 3.220167 1.468924 0.000000 3.841131 3.088360 4.795793 4.803654 4.516560 2.485288 1.407335 0.000000 3.149239 3.724535 5.593824 4.399281 3.258888 2.515596 1.407227 2.418040 0.000000 5.036552 4.451254 6.021579 6.102016 5.520240 3.772004 2.436619 1.394836 2.792143 0.000000 4.091400 2.845451 4.347225 4.822005 4.950744 2.687592 2.164597 1.093997 3.410296 2.159099 0.000000 4.530003 4.913687 6.676255 5.788871 4.547509 3.790829 2.434289 2.787723 1.395314 2.414159 3.881588 0.000000 2.870715 3.980757 5.792182 4.090010 2.694026 2.748572 2.170860 3.413379 1.092522 3.884104 4.320157 2.152911 0.000000 5.320921 5.214636 6.866996 6.521976 5.537484 4.287412 2.819110 2.420922 2.423511 1.397507 3.410855 1.397087 3.407625 0.000000 5.968083 5.131870 6.510595 6.958602 6.515720 4.640057 3.422506 2.155736 3.884776 1.092649 2.479978 3.407042 4.976718 2.163314 0.000000 5.193912 5.836076 7.561926 6.463450 4.999254 4.667641 3.419779 3.880311 2.154408 3.406734 4.974197 1.092624 2.468795 2.162400 4.313335 0.000000 6.392983 6.285262 7.863187 7.607788 6.541322 5.379780 3.911513 3.411672 3.413633 2.164317 4.313117 2.163990 4.307539 1.092407 2.496218 2.495086 0.000000 2.258354 1.494586 2.328170 1.412594 3.443772 2.341222 3.778120 4.507118 4.780946 5.881925 4.243016 6.094082 4.755111 6.565098 6.585862 6.921409 7.651676 0.000000 2.853057 2.147093 2.881360 2.044782 3.920724 2.963758 4.354091 4.905298 5.464507 6.299254 4.464021 6.742361 5.517675 7.104190 6.906063 7.617795 8.182526 1.107735 0.000000 3.583189 1.361772 1.414484 3.458190 4.836636 2.549265 3.313549 3.416271 4.526470 4.655596 2.934181 5.522575 4.925254 5.583436 5.131616 6.485405 6.579367 2.327795 2.846798 0.000000 4.210657 2.100177 2.141447 4.315074 5.399033 2.949718 3.259125 3.043128 4.429033 4.096256 2.565068 5.210040 4.991042 5.079427 4.457956 6.192151 5.997764 3.302817 3.818477 1.019269 0.000000 3.547120 2.319578 1.411519 2.580330 4.712970 3.452448 4.744063 5.346931 5.714749 6.666291 5.011267 6.966135 5.684276 7.383922 7.295694 7.777485 8.438945 1.505604 2.130434 2.321171 3.262358 0.000000 4.580675 3.692268 2.430480 3.395929 5.606251 4.740528 6.055459 6.720039 6.922067 8.025072 6.394612 8.196979 6.760833 8.692170 8.661417 8.941341 9.742317 2.655056 3.069542 3.628685 4.505215 1.387621 0.000000 4.661620 4.268270 3.424417 3.343391 5.513556 5.139973 6.531366 7.334838 7.303808 8.664095 7.069995 8.639591 7.009886 9.253516 9.366316 9.323533 10.323007 2.980748 3.279277 4.479946 5.410688 2.159003 1.092402 0.000000 5.498068 3.586115 1.390396 4.860547 6.732448 4.836502 5.683678 5.818895 6.713992 6.918710 5.325169 7.689277 6.936150 7.786442 7.289777 8.553600 8.712442 3.661648 4.125640 2.522970 2.848623 2.443059 2.839899 3.932250 0.000000 6.195320 4.577793 2.387666 5.314537 7.365574 5.810197 6.804065 7.094580 7.752640 8.231084 6.639813 8.807578 7.824153 9.028874 8.655221 9.610427 9.973777 4.242583 4.664336 3.745364 4.204044 2.774186 2.429919 3.423588 1.401234 0.000000 7.264472 5.599685 3.378806 6.399797 8.431176 6.828108 7.742772 7.951195 8.670755 9.015457 7.476521 9.659430 8.765902 9.822613 9.371795 10.449430 10.721641 5.332175 5.725970 4.659597 4.974212 3.866776 3.415657 4.321278 2.154417 1.092658 0.000000 5.823616 4.627647 2.776170 4.729098 6.892089 5.778646 6.966856 7.483382 7.847738 8.717844 7.097047 9.035292 7.753187 9.432533 9.263056 9.787087 10.437520 3.865561 4.254929 4.176750 4.872327 2.399091 1.402352 2.174627 2.442548 1.398059 2.156992 0.000000 6.694328 5.669451 3.868055 5.523034 7.685745 6.777732 7.992512 8.557186 8.818188 9.790471 8.185014 10.022441 8.650401 10.470764 10.348344 10.733209 11.474799 4.794802 5.127501 5.267850 5.956034 3.391111 2.163624 2.504572 3.425703 2.159870 2.478898 1.092004 0.000000 6.168969 4.103707 2.166169 5.705388 7.411980 5.293182 5.907228 5.812296 6.946532 6.765825 5.273264 7.764557 7.300838 7.691107 6.999433 8.649803 8.535783 4.486868 4.921403 2.833958 2.776972 3.436502 3.931617 5.023962 1.091720 2.178564 2.498586 3.435297 4.330049 0.000000 1.908484 3.881961 5.936509 3.153728 1.022446 2.650870 2.861271 4.119041 2.626237 4.933202 4.715626 3.774514 2.115697 4.796988 5.948491 4.171321 5.745814 4.154844 4.616581 5.170369 5.571746 5.441783 6.445662 6.444913 7.266207 8.028139 9.077571 7.681865 8.526765 7.835118 0.000000 3.443079 5.397161 6.594513 3.219416 2.799898 4.897674 5.870687 7.196846 5.816057 8.250973 7.529646 7.079114 4.985563 8.204701 9.256384 7.322427 9.181856 4.594192 4.997659 6.597192 7.362855 5.444200 5.687849 5.097176 7.757042 7.903826 8.918559 6.988603 7.438916 8.668468 3.617481 0.000000 2.615626 4.722929 6.178502 2.699447 1.832353 4.073293 4.977132 6.294156 4.934438 7.328089 6.656633 6.199026 4.159010 7.292030 8.330094 6.491632 8.272736 4.109126 4.522599 5.993418 6.708784 5.149047 5.630021 5.197542 7.423651 7.741080 8.789186 6.962382 7.543792 8.269486 2.647916 0.987698 0.000000 3.738373 5.443590 6.344324 3.440344 3.315877 5.032649 5.955749 7.322653 5.795224 8.336526 7.716018 7.034949 4.883833 8.217282 9.367919 7.211929 9.176692 4.712041 5.362367 6.492028 7.199536 5.248330 5.362310 4.826719 7.367087 7.418171 8.365184 6.519675 6.909395 8.268329 4.093799 1.406698 1.936805 0.000000 3.205720 4.581189 5.296026 2.731690 3.164500 4.345576 5.361214 6.679057 5.361174 7.752634 7.004429 6.653580 4.554807 7.748003 8.750997 6.947946 8.742406 3.852365 4.622917 5.524395 6.236514 4.234620 4.371204 3.955288 6.279349 6.339706 7.286849 5.497497 5.949298 7.178162 4.006742 2.081209 2.282028 1.108634 0.000000 4.715752 6.263566 6.895325 4.200352 4.368023 6.000639 6.994510 8.342859 6.872329 9.387081 8.684195 8.110620 5.961987 9.290486 10.407569 8.270774 10.250387 5.370313 5.964932 7.226969 7.979877 5.710232 5.557665 4.868696 7.804545 7.661333 8.547843 6.628962 6.846939 8.759973 5.177869 2.033205 2.839046 1.103386 1.768527 0.000000 4.281714 6.082189 7.144595 4.405687 3.629252 5.422382 6.010135 7.414366 5.497143 8.224361 7.999956 6.551713 4.453894 7.854546 9.301141 6.507494 8.710348 5.675520 6.437231 7.123524 7.672590 6.243795 6.500018 6.110145 8.151085 8.319087 9.231839 7.571839 8.008282 8.945299 4.086515 2.433845 2.653979 1.518818 2.159505 2.156738 0.000000 3.701609 5.561893 6.868543 4.150630 2.961208 4.721867 5.119984 6.521064 4.483086 7.247271 7.188306 5.488780 3.416495 6.810813 8.333426 5.425022 7.646589 5.400083 6.186335 6.642735 7.102027 6.116802 6.602011 6.359854 7.946151 8.297923 9.240280 7.699021 8.267447 8.656454 3.214639 2.735279 2.539487 2.166082 2.512684 3.076813 1.101999 0.000000 4.926680 6.462632 7.269243 4.974085 4.459745 5.904153 6.437752 7.813676 5.880174 8.574665 8.418238 6.863489 4.848806 8.163325 9.643627 6.765196 8.982013 6.107772 6.972251 7.355291 7.844413 6.446165 6.597485 6.263376 8.134137 8.222308 9.053692 7.515037 7.886541 8.896604 4.889107 3.384121 3.645298 2.177300 2.504228 2.499834 1.101136 1.782573 0.000000 5.072606 7.022627 8.177037 5.241856 4.226721 6.287507 6.820922 8.226726 6.221141 8.984218 8.842834 7.195445 5.154258 8.534354 10.069103 7.049000 9.342991 6.577814 7.250643 8.125268 8.685338 7.227339 7.450369 6.972374 9.211608 9.358837 10.276728 8.554493 8.945350 10.020566 4.596024 2.694434 3.048210 2.165238 3.079931 2.516887 1.101264 1.782440 1.786079 0.000000 0.2913894 0.2216165 0.1386773 1 -954.773700113 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=3189627598. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.50D-14 1.00D-09 XBig12= 2.31D+02 8.88D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 2.18D+01 6.07D-01. 120 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 3.05D-01 5.44D-02. 120 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 2.76D-03 3.95D-03. 120 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 1.71D-05 4.04D-04. 120 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 5.52D-08 2.17D-05. 69 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 1.61D-10 9.40D-07. 8 vectors produced by pass 7 Test12= 2.50D-14 1.00D-09 XBig12= 4.06D-13 4.33D-08. 2 vectors produced by pass 8 Test12= 2.50D-14 1.00D-09 XBig12= 9.43D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.62D-15 Solved reduced A of dimension 799 with 123 vectors. Isotropic polarizability for W= 0.000000 311.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10902S 2025-01-13T23:15:00.000 -10.12571 -10.11689 -10.10587 -10.07761 -10.07400 -10.06622 -10.06607 -10.06395 -10.06106 -10.06010 -10.05815 -10.05803 -10.05664 -10.05647 -10.05478 -10.05402 -10.02803 -1.13350 -1.02466 -1.01836 -0.93429 -0.90096 -0.89242 -0.84631 -0.82017 -0.78223 -0.77900 -0.77547 -0.76056 -0.73720 -0.68083 -0.65746 -0.65040 -0.63876 -0.63445 -0.61684 -0.60597 -0.57891 -0.57431 -0.55307 -0.53733 -0.53525 -0.52489 -0.50888 -0.49449 -0.48888 -0.48462 -0.48038 -0.47570 -0.47430 -0.46047 -0.45731 -0.45346 -0.44777 -0.43769 -0.42621 -0.41207 -0.40630 -0.40322 -0.39175 -0.38997 -0.38590 -0.38262 -0.37865 -0.35535 -0.33724 -0.31871 -0.31018 -0.29610 -0.29482 -0.29326 -0.28298 -0.23712 -0.02221 0.00597 0.01093 0.01538 0.03191 0.09926 0.11062 0.11544 0.12304 0.13135 0.14251 0.14484 0.15107 0.16097 0.16513 0.17122 0.17558 0.18350 0.18839 0.19027 0.19479 0.19621 0.20357 0.21199 0.21714 0.21880 0.24333 0.24863 0.25299 0.25930 0.27464 0.28525 0.29352 0.30121 0.30255 0.30789 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C C C C C C C N C C C C C O C C -0.019662 -0.069643 0.107210 -0.289095 -0.004032 0.067534 0.016064 -0.034332 -0.037777 0.006944 0.003681 0.015385 0.347230 0.115918 -0.039137 -0.039688 -0.050375 0.012730 0.010489 -0.247117 0.130816 -0.003145 0.00000 407.714 -19.203 315.364 -45.020 -35.559 210.740 344.593 -10.506 300.325 -35.654 -33.533 208.350 -0.0007 -0.0005 0.0006 2.1912 8.9654 11.4698 14.7760 30.0726 41.4571 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7488 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