Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 17-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 44 44 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq Test 410.31709999999975 -1 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0S0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5586,.8986,-2.0988;6.0436,-1.5788,-.4902;1.3241,3.332,.4702;.9713,.7594,2.2896;-4.8654,-.3485,-.7008;-2.0761,.1273,2.904;3.5679,1.1153,.9287;-1.7889,-1.9676,2.0326;-6.2321,-2.1827,-.4408;-.6238,.8095,.5539;2.0028,1.3479,-.7677;-7.0943,-.1389,-1.0458;.967,2.0023,.043;-.4526,1.7713,-.5197;.5039,1.1137,1.2326;-1.6782,-.0412,.6443;-2.5005,-.2626,-.4089;-2.2661,.3298,-1.7968;-3.7371,-1.1278,-.3645;3.2287,.9577,-.243;-1.8484,-.76,1.9156;1.328,4.3199,-.5493;4.1325,.2877,-1.2584;4.4254,-1.1154,-.8049;3.5405,-2.1493,-.5909;-6.0766,-.9953,-.7055;4.1998,-3.3375,-.1627;5.5633,-3.1667,-.0658;1.8631,1.1538,-1.749;-6.9055,.8454,-1.171;-8.0318,-.4931,-1.171;-1.0848,2.6587,-.5514;-2.932,1.1927,-1.7932;-2.4775,-.5191,-2.4471;-3.8923,-1.439,.6685;-3.6517,-1.8763,-1.1522;1.3317,3.8347,-1.5254;.4377,4.9417,-.4561;2.2176,4.9417,-.4493;3.5648,.2057,-2.1853;5.0803,.8258,-1.2455;2.4661,-2.0419,-.7399;3.7097,-4.2834,.0679;6.1136,-4.0497,.259; g16 Output=mol.log NProcShared=16 Mem=1Gb Chk=mol #B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) No 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,38=5,53=1/2 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-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 remark line goes here Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 25 25 27 27 28 14 18 24 28 13 22 15 19 26 21 20 21 26 14 15 16 13 20 29 26 30 31 14 15 32 17 21 18 19 33 34 35 36 23 37 38 39 24 40 41 25 27 42 28 43 44 1.8073 1.8249 1.7124 1.7124 1.4416 1.4196 1.2088 1.4119 1.3731 1.3476 1.2299 1.2147 1.2264 1.4515 1.3509 1.3578 1.4691 1.3894 1.01 1.3729 1.01 1.01 1.5444 1.5554 1.09 1.3544 1.4703 1.5271 1.5099 1.09 1.09 1.09 1.09 1.5155 1.09 1.09 1.09 1.5034 1.09 1.09 1.3776 1.4247 1.09 1.3776 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 24 13 19 14 14 15 13 13 20 26 26 30 3 3 3 11 11 14 1 1 1 10 10 13 4 4 10 10 10 17 16 16 18 1 1 1 17 17 33 5 5 5 17 17 35 7 7 11 6 6 8 3 3 3 37 37 38 20 20 20 24 24 40 2 2 23 24 24 27 5 5 9 25 25 28 2 2 27 1 2 3 5 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 28 22 26 15 16 16 20 29 29 30 31 31 11 14 15 14 15 15 10 13 32 13 32 32 10 13 13 17 21 21 18 19 19 17 33 34 33 34 34 17 35 36 35 36 36 11 23 23 8 16 16 37 38 39 38 39 39 24 40 41 40 41 41 23 25 25 27 42 42 9 12 12 28 43 43 27 44 44 93.4852 91.8013 115.4515 116.4702 97.119 123.7777 139.1033 122.6008 121.6167 115.7825 120.0002 119.9999 119.9999 113.5622 118.2701 111.9671 112.3573 112.1782 85.3846 108.6242 116.3893 109.4945 86.4477 119.5047 114.9568 134.1142 136.145 89.5956 121.4739 116.9845 121.4771 123.3746 124.6141 112.0071 114.5144 108.9922 108.9923 102.1421 102.1425 119.9999 109.3423 105.6362 105.6367 107.9441 107.9438 120.0004 124.5489 122.036 113.411 126.313 109.3804 124.3066 109.4712 109.4716 109.4714 109.4709 109.4712 109.4711 109.0677 107.0023 107.002 106.7265 106.7267 120.0 119.4793 112.0468 128.4739 112.0458 122.5477 125.4065 124.5524 111.1543 124.2933 112.0717 125.3954 122.5329 112.0344 133.115 114.8506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 18 18 18 14 14 14 28 28 24 24 22 22 22 13 13 13 26 26 26 19 19 15 15 15 16 16 16 14 14 16 16 14 14 15 15 20 20 20 29 29 29 13 13 29 29 30 30 31 31 3 3 3 11 11 11 15 15 15 3 3 11 11 14 14 10 10 21 21 10 10 17 17 16 16 16 19 19 19 16 16 16 18 18 18 7 7 7 11 11 11 20 20 40 40 41 41 2 2 23 23 24 24 42 42 25 25 43 43 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 14 14 14 18 18 18 24 24 28 28 13 13 13 22 22 22 19 19 19 26 26 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 20 20 20 20 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 10 13 32 17 33 34 23 25 27 44 11 14 15 37 38 39 17 35 36 9 12 1 13 32 1 13 32 4 13 4 13 17 21 17 21 3 14 15 3 14 15 7 23 7 23 5 9 5 9 1 10 32 1 10 32 1 10 32 4 10 4 10 4 10 18 19 18 19 6 8 6 8 1 33 34 1 33 34 5 35 36 5 35 36 24 40 41 24 40 41 2 25 2 25 2 25 27 42 27 42 28 43 28 43 2 44 2 44 60.9916 156.3983 -71.1233 -46.6888 66.9794 -160.3575 -179.9734 -0.0099 0.0072 -179.9928 71.6882 -63.1983 -159.9979 -15.9972 104.0026 -135.9973 -179.9998 -64.0672 64.0676 0.0017 -179.9958 126.3305 9.6502 -107.1327 -53.5964 -170.2766 72.9405 174.4429 -9.5632 -5.65 170.3438 14.7675 -168.1116 -165.1216 11.9994 68.1972 -154.2351 -60.0081 -111.8029 25.7647 119.9917 0.0117 179.2913 -179.9882 -0.7085 -5.4637 174.5387 174.5365 -5.4611 130.1149 -120.835 0.1873 -5.2795 103.7706 -135.2071 -117.3839 -8.3338 112.6885 -56.5364 127.6153 72.5068 -103.3415 -175.209 8.9426 4.5791 -176.2265 -172.4125 6.782 62.8922 -117.1143 -119.987 60.0065 18.9611 -98.6833 136.6059 -160.3238 82.0318 -42.679 120.3204 5.8683 -125.227 -60.4052 -174.8573 54.0474 60.4779 175.5729 -54.6171 -118.8222 -3.7272 126.0828 -119.0326 61.0106 125.6947 -54.2621 -3.7601 176.2831 0.01 -179.9903 179.9694 -0.0309 -0.0046 179.9953 179.9957 -0.0044 -0.0028 179.9972 179.9973 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 44 1.00e+00 60 F Berny optimization. local minimum Step number 50 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00146 0.00185 0.00216 0.00292 0.00407 0.00424 0.00690 0.00853 0.00975 0.01069 0.01209 0.01233 0.01307 0.01525 0.01583 0.01829 0.01944 0.01967 0.02044 0.02076 0.02093 0.02162 0.02198 0.03785 0.03950 0.04032 0.04722 0.04863 0.05032 0.05401 0.06103 0.06270 0.06709 0.06839 0.07051 0.07164 0.07813 0.08489 0.09594 0.10242 0.10277 0.10623 0.10789 0.10996 0.11520 0.12059 0.12381 0.13344 0.13770 0.14040 0.14694 0.15610 0.15894 0.15944 0.15969 0.16016 0.16042 0.16113 0.16907 0.19202 0.20821 0.21526 0.22109 0.22280 0.22406 0.22959 0.23337 0.23566 0.23893 0.24322 0.24573 0.24750 0.24818 0.25124 0.25161 0.25390 0.25881 0.25976 0.26169 0.26552 0.27008 0.28516 0.29217 0.30747 0.31187 0.31809 0.32908 0.33194 0.33834 0.34404 0.34655 0.34752 0.34768 0.34779 0.34799 0.34812 0.34818 0.34820 0.34838 0.34876 0.34899 0.34934 0.35222 0.35785 0.36800 0.40202 0.40781 0.42445 0.43777 0.45954 0.45983 0.46332 0.46561 0.47779 0.48339 0.48979 0.50441 0.51167 0.56102 0.61683 0.83550 0.91998 0.92591 0.95744 1.00327 -7.35773459e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.46522 3.49108 3.30895 3.28554 2.62795 2.70742 2.28608 2.75773 2.55965 2.36717 2.31474 2.37242 2.31165 2.75847 2.60976 2.65058 2.73428 2.58966 1.91032 2.57574 1.90665 1.90529 2.97854 2.96458 2.06447 2.55796 2.93350 2.86353 2.83672 2.06835 2.06824 2.05695 2.07031 2.89770 2.06759 2.07281 2.06042 2.83928 2.06607 2.07592 2.59053 2.70159 2.04991 2.58204 2.04854 2.04344 1.64669 1.60149 2.01369 2.01701 1.68077 2.22657 2.34547 2.16801 2.05211 2.05728 2.07510 2.03450 2.04650 1.99464 2.00288 1.93948 1.98514 2.00704 1.47665 1.94894 2.11553 1.91083 1.53549 1.96381 1.96179 2.32542 2.36668 1.59026 2.07771 2.00917 2.19355 2.18356 2.11405 1.98535 2.03194 1.88349 1.82138 1.93736 1.91574 1.86380 1.87912 1.92067 1.88158 1.94463 1.93979 1.89707 2.15729 2.12703 1.99776 2.25933 1.98185 2.04165 1.94596 1.94537 1.84942 1.90524 1.91120 1.90555 1.99191 1.94648 1.84199 1.89030 1.92817 1.86058 2.14008 1.92697 2.21501 1.98327 2.13926 2.16061 2.17235 1.92947 2.18081 1.96594 2.16084 2.15640 1.94703 2.09165 2.24415 0.90131 2.66967 -1.28535 -0.78678 1.40428 -2.90085 -3.08732 0.00670 -0.00988 -3.12528 1.01073 -1.32771 -2.96573 -1.11636 1.01762 3.08865 2.95666 -1.20397 0.86243 0.00145 -3.10614 2.15030 0.00443 -1.97590 -0.75774 -2.90361 1.39925 -3.10630 -0.00445 -0.22428 2.87757 0.20530 -2.86116 -2.60858 0.60815 1.01014 -2.92640 -1.26374 -2.24950 0.09715 1.75980 -0.02322 -3.11501 -3.04644 0.14496 -0.28687 2.88892 -2.89458 0.28121 2.35165 -1.93769 0.04455 0.00885 2.00269 -2.29825 -1.99774 -0.00389 1.97835 -1.18074 2.00224 1.11967 -1.98055 3.10432 0.00411 -0.01456 -3.13233 3.04326 -0.07451 0.84798 -2.31940 -2.21273 0.90307 0.42892 -1.73470 2.49214 -2.73495 1.38461 -0.67173 2.06834 -0.03923 -2.15786 -1.05196 3.12365 1.00502 0.86899 3.01812 -1.25145 -2.32145 -0.17232 1.84129 -0.98793 2.20944 3.11594 0.03013 1.08418 -2.00163 -0.00207 -3.13440 3.08940 -0.04293 -0.00546 3.13373 3.12674 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0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.46522 3.49108 3.30895 3.28554 2.62795 2.70742 2.28608 2.75773 2.55965 2.36717 2.31474 2.37242 2.31165 2.75847 2.60976 2.65058 2.73428 2.58966 1.91032 2.57574 1.90665 1.90529 2.97854 2.96458 2.06447 2.55796 2.93350 2.86353 2.83672 2.06835 2.06824 2.05695 2.07031 2.89770 2.06759 2.07281 2.06042 2.83928 2.06607 2.07592 2.59053 2.70159 2.04991 2.58204 2.04854 2.04344 1.64669 1.60149 2.01369 2.01701 1.68077 2.22657 2.34547 2.16801 2.05211 2.05728 2.07510 2.03450 2.04650 1.99464 2.00288 1.93948 1.98514 2.00705 1.47665 1.94894 2.11553 1.91083 1.53549 1.96381 1.96179 2.32542 2.36668 1.59026 2.07771 2.00917 2.19355 2.18356 2.11405 1.98535 2.03194 1.88349 1.82138 1.93736 1.91574 1.86380 1.87912 1.92067 1.88158 1.94463 1.93979 1.89707 2.15729 2.12703 1.99776 2.25933 1.98185 2.04165 1.94596 1.94537 1.84942 1.90524 1.91120 1.90555 1.99191 1.94648 1.84199 1.89030 1.92817 1.86058 2.14008 1.92697 2.21501 1.98327 2.13926 2.16061 2.17235 1.92947 2.18081 1.96594 2.16084 2.15640 1.94703 2.09165 2.24415 0.90131 2.66967 -1.28535 -0.78678 1.40428 -2.90085 -3.08732 0.00670 -0.00988 -3.12528 1.01073 -1.32771 -2.96573 -1.11636 1.01762 3.08866 2.95667 -1.20396 0.86243 0.00145 -3.10614 2.15030 0.00443 -1.97590 -0.75775 -2.90362 1.39924 -3.10630 -0.00444 -0.22428 2.87757 0.20530 -2.86116 -2.60858 0.60815 1.01014 -2.92640 -1.26374 -2.24949 0.09715 1.75980 -0.02322 -3.11500 -3.04645 0.14496 -0.28687 2.88892 -2.89458 0.28121 2.35165 -1.93769 0.04456 0.00885 2.00270 -2.29825 -1.99774 -0.00389 1.97835 -1.18074 2.00224 1.11967 -1.98055 3.10432 0.00411 -0.01456 -3.13233 3.04326 -0.07451 0.84798 -2.31941 -2.21273 0.90307 0.42892 -1.73470 2.49214 -2.73495 1.38461 -0.67174 2.06834 -0.03923 -2.15786 -1.05196 3.12366 1.00503 0.86899 3.01812 -1.25145 -2.32145 -0.17232 1.84129 -0.98793 2.20944 3.11594 0.03013 1.08418 -2.00163 -0.00207 -3.13440 3.08940 -0.04293 -0.00546 3.13373 3.12674 -0.01726 0.01045 3.12298 -3.12875 -0.01621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000026 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.522746e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 25 25 27 27 28 14 18 24 28 13 22 15 19 26 21 20 21 26 14 15 16 13 20 29 26 30 31 14 15 32 17 21 18 19 33 34 35 36 23 37 38 39 24 40 41 25 27 42 28 43 44 1.8337 1.8474 1.751 1.7386 1.3907 1.4327 1.2097 1.4593 1.3545 1.2527 1.2249 1.2554 1.2233 1.4597 1.381 1.4026 1.4469 1.3704 1.0109 1.363 1.009 1.0082 1.5762 1.5688 1.0925 1.3536 1.5523 1.5153 1.5011 1.0945 1.0945 1.0885 1.0956 1.5334 1.0941 1.0969 1.0903 1.5025 1.0933 1.0985 1.3708 1.4296 1.0848 1.3664 1.084 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 24 13 19 14 14 15 13 13 20 26 26 30 3 3 3 11 11 14 1 1 1 10 10 13 4 4 10 10 10 17 16 16 18 1 1 1 17 17 33 5 5 5 17 17 35 7 7 11 6 6 8 3 3 3 37 37 38 20 20 20 24 24 40 2 2 23 24 24 27 5 5 9 25 25 28 2 2 27 1 2 3 5 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 28 22 26 15 16 16 20 29 29 30 31 31 11 14 15 14 15 15 10 13 32 13 32 32 10 13 13 17 21 21 18 19 19 17 33 34 33 34 34 17 35 36 35 36 36 11 23 23 8 16 16 37 38 39 38 39 39 24 40 41 40 41 41 23 25 25 27 42 42 9 12 12 28 43 43 27 44 44 94.3486 91.7589 115.3761 115.5664 96.301 127.5728 134.3853 124.218 117.5773 117.8736 118.8946 116.5683 117.256 114.2847 114.7564 111.124 113.7403 114.9952 84.6056 111.6662 121.2108 109.4827 87.977 112.518 112.4023 133.2365 135.601 91.1154 119.044 115.1172 125.6811 125.109 121.1264 113.7522 116.4215 107.9163 104.3575 111.0023 109.764 106.7881 107.6655 110.0464 107.8067 111.4192 111.1416 108.6943 123.6037 121.8697 114.4631 129.4502 113.5518 116.9778 111.4955 111.4616 105.9641 109.162 109.5038 109.1798 114.1281 111.525 105.5384 108.3062 110.476 106.6035 122.6177 110.4075 126.9107 113.6332 122.5706 123.7939 124.4667 110.5506 124.9515 112.6402 123.8072 123.5524 111.5566 119.8429 128.5802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 18 18 18 14 14 14 28 28 24 24 22 22 22 13 13 13 26 26 26 19 19 15 15 15 16 16 16 14 14 16 16 14 14 15 15 20 20 20 29 29 29 13 13 29 29 30 30 31 31 3 3 3 11 11 11 15 15 15 3 3 11 11 14 14 10 10 21 21 10 10 17 17 16 16 16 19 19 19 16 16 16 18 18 18 7 7 7 11 11 11 20 20 40 40 41 41 2 2 23 23 24 24 42 42 25 25 43 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 14 14 14 18 18 18 24 24 28 28 13 13 13 22 22 22 19 19 19 26 26 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 20 20 20 20 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 10 13 32 17 33 34 23 25 27 44 11 14 15 37 38 39 17 35 36 9 12 1 13 32 1 13 32 4 13 4 13 17 21 17 21 3 14 15 3 14 15 7 23 7 23 5 9 5 9 1 10 32 1 10 32 1 10 32 4 10 4 10 4 10 18 19 18 19 6 8 6 8 1 33 34 1 33 34 5 35 36 5 35 36 24 40 41 24 40 41 2 25 2 25 2 25 27 42 27 42 28 43 28 43 2 44 2 51.6412 152.9609 -73.645 -45.0791 80.4591 -166.2066 -176.8902 0.3837 -0.5658 -179.0653 57.9105 -76.0721 -169.924 -63.963 58.3053 176.9669 169.4043 -68.9822 49.4134 0.0833 -177.9687 123.203 0.2537 -113.2105 -43.4156 -166.3649 80.1709 -177.9779 -0.2547 -12.8504 164.8727 11.7626 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 410.31709999999975 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-0.000001930 0.000005496 0.000000148 -0.000003208 0.000008296 0.000000052 0.000000225 -0.000001698 -0.000000409 -0.000001632 0.000010889 -0.000000966 0.000000484 0.000009792 0.000000789 -0.000003121 -0.000000241 0.000000550 -0.000000209 -0.000006341 0.000000343 -0.000000138 -0.000004100 0.000000545 -0.000000279 -0.000006085 0.000001050 -0.000002944 -0.000004281 0.000001056 -0.000004187 -0.000000436 -0.000000888 0.000003360 0.000000915 -0.000000025 -0.000000497 0.000002065 0.000000971 -0.000001988 -0.000006278 0.000001147 -0.000002044 -0.000008293 0.000000618 0.000000520 -0.000009474 0.000000965 -0.000004782 0.000002784 0.000000874 -0.000003795 0.000001068 0.000000543 -0.000004903 0.000008622 -0.000000464 -0.000002320 0.000013231 -0.000001390 0.000002004 0.000011249 410.31709999999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0S0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8849,.754,-2.1217;5.8711,-1.0485,.5656;1.2676,2.9564,.5284;.6988,.3273,2.2426;-5.2881,-.0685,-.5759;-2.3821,.5918,3.0442;3.58,1.0519,.8161;-2.7658,-1.5519,2.4108;-6.6781,-1.8778,-.603;-.9569,.8282,.6094;1.8912,1.0288,-.7278;-7.4303,.2231,-1.1368;.8879,1.6994,.0705;-.562,1.631,-.544;.2771,.8362,1.2294;-2.1278,.0717,.7644;-2.9138,-.1513,-.3149;-2.6451,.3715,-1.7116;-4.1831,-.9444,-.1999;3.1589,.7442,-.2922;-2.4509,-.3513,2.2226;1.6266,3.8981,-.4898;4.0503,.0602,-1.3357;4.7987,-1.1345,-.8159;4.8086,-2.3965,-1.3509;-6.4857,-.6782,-.7454;5.6742,-3.3035,-.6639;6.322,-2.7182,.3871;1.6063,.6617,-1.6256;-7.2449,1.2074,-1.0155;-8.3912,-.0765,-1.0779;-1.0528,2.6068,-.5624;-3.2408,1.2665,-1.9168;-2.9389,-.3801,-2.451;-4.3293,-1.3159,.8127;-4.1809,-1.7957,-.8895;2.5147,3.574,-1.0406;.8032,4.0585,-1.1965;1.841,4.8331,.0286;3.4758,-.2495,-2.2129;4.7512,.8342,-1.6768;4.2179,-2.6672,-2.2196;5.8025,-4.3431,-.9429;7.0172,-3.1653,1.0843; Gaussian 16 GINC-ART GMALLOCI remark line goes here ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.31709999999975 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;10;11;12;3;4;5;6;7;8;9;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0S0O0O0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8849,.754,-2.1217;5.8711,-1.0485,.5656;1.2676,2.9564,.5284;.6988,.3273,2.2426;-5.2881,-.0685,-.5759;-2.3821,.5918,3.0442;3.58,1.0519,.8161;-2.7658,-1.5519,2.4108;-6.6781,-1.8778,-.603;-.9569,.8282,.6094;1.8912,1.0288,-.7278;-7.4303,.2231,-1.1368;.8879,1.6994,.0705;-.562,1.631,-.544;.2771,.8362,1.2294;-2.1278,.0717,.7644;-2.9138,-.1513,-.3149;-2.6451,.3715,-1.7116;-4.1831,-.9444,-.1999;3.1589,.7442,-.2922;-2.4509,-.3513,2.2226;1.6266,3.8981,-.4898;4.0503,.0602,-1.3357;4.7987,-1.1345,-.8159;4.8086,-2.3965,-1.3509;-6.4857,-.6782,-.7454;5.6742,-3.3035,-.6639;6.322,-2.7182,.3871;1.6063,.6617,-1.6256;-7.2449,1.2074,-1.0155;-8.3912,-.0765,-1.0779;-1.0528,2.6068,-.5624;-3.2408,1.2665,-1.9168;-2.9389,-.3801,-2.451;-4.3293,-1.3159,.8127;-4.1809,-1.7957,-.8895;2.5147,3.574,-1.0406;.8032,4.0585,-1.1965;1.841,4.8331,.0286;3.4758,-.2495,-2.2129;4.7512,.8342,-1.6768;4.2179,-2.6672,-2.2196;5.8025,-4.3431,-.9429;7.0172,-3.1653,1.0843; remark line goes here Redundant internal coordinates found in file. (old form). Charge = -1 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 R44 R45 R46 1 1 2 2 3 3 4 5 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 16 16 17 17 18 18 19 19 20 22 22 22 23 23 23 24 25 25 27 27 28 14 18 24 28 13 22 15 19 26 21 20 21 26 14 15 16 13 20 29 26 30 31 14 15 32 17 21 18 19 33 34 35 36 23 37 38 39 24 40 41 25 27 42 28 43 44 1.8337 1.8474 1.751 1.7386 1.3907 1.4327 1.2097 1.4593 1.3545 1.2527 1.2249 1.2554 1.2233 1.4597 1.381 1.4026 1.4469 1.3704 1.0109 1.363 1.009 1.0082 1.5762 1.5688 1.0925 1.3536 1.5523 1.5153 1.5011 1.0945 1.0945 1.0885 1.0956 1.5334 1.0941 1.0969 1.0903 1.5025 1.0933 1.0985 1.3708 1.4296 1.0848 1.3664 1.084 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 24 13 19 14 14 15 13 13 20 26 26 30 3 3 3 11 11 14 1 1 1 10 10 13 4 4 10 10 10 17 16 16 18 1 1 1 17 17 33 5 5 5 17 17 35 7 7 11 6 6 8 3 3 3 37 37 38 20 20 20 24 24 40 2 2 23 24 24 27 5 5 9 25 25 28 2 2 27 1 2 3 5 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 18 28 22 26 15 16 16 20 29 29 30 31 31 11 14 15 14 15 15 10 13 32 13 32 32 10 13 13 17 21 21 18 19 19 17 33 34 33 34 34 17 35 36 35 36 36 11 23 23 8 16 16 37 38 39 38 39 39 24 40 41 40 41 41 23 25 25 27 42 42 9 12 12 28 43 43 27 44 44 94.3486 91.7589 115.3761 115.5664 96.301 127.5728 134.3853 124.218 117.5773 117.8736 118.8946 116.5683 117.256 114.2847 114.7564 111.124 113.7403 114.9952 84.6056 111.6662 121.2108 109.4827 87.977 112.518 112.4023 133.2365 135.601 91.1154 119.044 115.1172 125.6811 125.109 121.1264 113.7522 116.4215 107.9163 104.3575 111.0023 109.764 106.7881 107.6655 110.0464 107.8067 111.4192 111.1416 108.6943 123.6037 121.8697 114.4631 129.4502 113.5518 116.9778 111.4955 111.4616 105.9641 109.162 109.5038 109.1798 114.1281 111.525 105.5384 108.3062 110.476 106.6035 122.6177 110.4075 126.9107 113.6332 122.5706 123.7939 124.4667 110.5506 124.9515 112.6402 123.8072 123.5524 111.5566 119.8429 128.5802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 18 18 18 14 14 14 28 28 24 24 22 22 22 13 13 13 26 26 26 19 19 15 15 15 16 16 16 14 14 16 16 14 14 15 15 20 20 20 29 29 29 13 13 29 29 30 30 31 31 3 3 3 11 11 11 15 15 15 3 3 11 11 14 14 10 10 21 21 10 10 17 17 16 16 16 19 19 19 16 16 16 18 18 18 7 7 7 11 11 11 20 20 40 40 41 41 2 2 23 23 24 24 42 42 25 25 43 43 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 14 14 14 18 18 18 24 24 28 28 13 13 13 22 22 22 19 19 19 26 26 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 13 13 20 20 20 20 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 21 21 21 21 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 10 13 32 17 33 34 23 25 27 44 11 14 15 37 38 39 17 35 36 9 12 1 13 32 1 13 32 4 13 4 13 17 21 17 21 3 14 15 3 14 15 7 23 7 23 5 9 5 9 1 10 32 1 10 32 1 10 32 4 10 4 10 4 10 18 19 18 19 6 8 6 8 1 33 34 1 33 34 5 35 36 5 35 36 24 40 41 24 40 41 2 25 2 25 2 25 27 42 27 42 28 43 28 43 2 44 2 44 51.6412 152.9609 -73.645 -45.0791 80.4591 -166.2066 -176.8902 0.3837 -0.5658 -179.0653 57.9105 -76.0721 -169.924 -63.963 58.3053 176.9669 169.4043 -68.9822 49.4134 0.0833 -177.9687 123.203 0.2537 -113.2105 -43.4156 -166.3649 80.1709 -177.9779 -0.2547 -12.8504 164.8727 11.7626 -163.9325 -149.4605 34.8444 57.877 -167.6701 -72.4071 -128.8868 5.5661 100.829 -1.3307 -178.4768 -174.5483 8.3056 -16.4363 165.5231 -165.8471 16.1124 134.7396 -111.0213 2.5527 0.5069 114.7459 -131.68 -114.462 -0.2229 113.3511 -67.6511 114.7197 64.1522 -113.4769 177.8647 0.2355 -0.8345 -179.4695 174.3657 -4.2693 48.5859 -132.8921 -126.78 51.742 24.5754 -99.391 142.789 -156.7012 79.3324 -38.4876 118.5072 -2.2477 -123.6364 -60.2729 178.9722 57.5836 49.7894 172.9255 -71.7029 -133.0094 -9.8734 105.4983 -56.6044 126.5916 178.5303 1.7263 62.1188 -114.6852 -0.1185 -179.5876 177.0096 -2.4595 -0.3129 179.5495 179.1488 -0.9888 0.5988 178.9338 -179.264 -0.929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00111 0.00164 0.00185 0.00220 0.00300 0.00360 0.00390 0.00546 0.00675 0.00725 0.00942 0.00997 0.01128 0.01290 0.01330 0.01412 0.01445 0.01586 0.01615 0.01674 0.01767 0.02132 0.02396 0.03662 0.03920 0.03963 0.04265 0.04527 0.04717 0.04862 0.05256 0.05437 0.05533 0.05825 0.05922 0.06276 0.07692 0.07790 0.08087 0.08556 0.08665 0.08680 0.09081 0.09488 0.09570 0.09777 0.10133 0.10482 0.10873 0.11070 0.11392 0.11950 0.12105 0.12214 0.13048 0.13101 0.13422 0.15286 0.15518 0.16024 0.16141 0.17118 0.17464 0.17609 0.17998 0.18520 0.18707 0.18911 0.19780 0.20000 0.20131 0.20749 0.21518 0.21605 0.22161 0.22360 0.22639 0.23075 0.23254 0.23529 0.24185 0.24875 0.25896 0.26577 0.27732 0.29165 0.30190 0.30490 0.31262 0.31411 0.32391 0.32705 0.33015 0.33157 0.33411 0.33662 0.34064 0.34067 0.34209 0.34249 0.34750 0.34795 0.35962 0.36514 0.36587 0.36762 0.37044 0.37397 0.38400 0.40767 0.42987 0.44094 0.44130 0.46616 0.47034 0.47790 0.48429 0.50691 0.51041 0.58978 0.60145 0.76653 0.82312 0.82982 0.85551 Angle between quadratic step and forces= 80.85 degrees. 1 2 0.00001712 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.46522 3.49108 3.30895 3.28554 2.62795 2.70742 2.28608 2.75773 2.55965 2.36717 2.31474 2.37242 2.31165 2.75847 2.60976 2.65058 2.73428 2.58966 1.91032 2.57574 1.90665 1.90529 2.97854 2.96458 2.06447 2.55796 2.93350 2.86353 2.83672 2.06835 2.06824 2.05695 2.07031 2.89770 2.06759 2.07281 2.06042 2.83928 2.06607 2.07592 2.59053 2.70159 2.04991 2.58204 2.04854 2.04344 1.64669 1.60149 2.01369 2.01701 1.68077 2.22657 2.34547 2.16801 2.05211 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8.906475 9.611490 9.713866 10.669930 4.738602 9.270114 8.160336 3.980945 2.505153 2.326935 13.018487 1.366357 0.000000 2.541825 5.090659 3.165468 3.987302 7.012059 6.141672 3.163784 6.348919 8.725089 3.404920 1.010897 9.060517 2.114181 2.609768 3.154094 4.472609 4.776015 4.262220 6.174916 2.048222 5.682980 3.430017 2.533528 3.751384 4.436507 8.249342 5.761499 6.140992 0.000000 6.471433 13.402250 8.826398 8.630880 2.377009 6.364507 10.979876 6.278209 3.163865 6.505614 9.142367 1.008953 8.219733 6.712956 7.858629 5.535533 4.593010 4.726698 3.830154 10.439243 5.991417 9.285525 11.357852 12.270814 12.585235 2.050568 13.688497 14.192895 8.889044 0.000000 7.623947 14.389636 10.250432 9.685927 3.143471 7.317650 12.172547 6.781871 2.530856 7.676889 10.347569 1.008238 9.517075 8.031072 9.016473 6.530396 5.530863 5.798298 4.385500 11.605909 6.801197 10.793575 12.444962 13.234891 13.404953 2.025753 14.436791 15.020108 10.039755 1.722288 0.000000 2.427401 7.910435 2.587750 4.016541 5.009499 4.339975 5.077497 5.391612 7.194250 2.132071 3.344303 6.832619 2.233899 1.092469 2.848544 3.056577 3.336373 2.975319 4.747710 4.613136 4.296658 2.975288 5.755423 6.949905 7.746670 6.351451 8.955113 9.145730 3.461901 6.364412 7.830585 0.000000 2.419698 9.723630 5.400021 5.805419 2.787798 5.079783 7.351047 5.186268 4.840241 3.433640 5.273250 4.387407 4.602468 3.032088 4.739103 3.139223 2.164030 1.094526 2.953540 6.623323 4.513935 5.714342 7.413019 8.462259 8.861742 3.960246 10.096092 10.612826 4.893396 4.104747 5.388358 2.901355 0.000000 2.369284 9.336102 6.140300 5.980165 3.021942 5.608174 7.431018 5.004013 4.431703 3.841119 5.318234 4.718484 5.032516 3.651127 5.036557 3.346673 2.148403 1.094466 2.633151 6.565620 4.699053 6.556948 7.091272 7.944330 8.080786 3.946894 9.269527 9.964157 4.735573 4.808635 5.630790 4.005657 1.757225 0.000000 4.975861 10.206958 7.046896 5.479647 2.098436 3.522896 8.256135 2.248212 2.799387 4.001468 6.823882 3.973064 6.071420 4.971694 5.101425 2.602765 2.152115 3.472145 1.088491 7.844658 2.539072 8.022243 8.759409 9.273929 9.452531 2.735725 10.305371 10.751630 6.714785 4.267317 4.648620 5.292828 3.911988 3.668824 0.000000 4.345490 10.184267 7.367437 6.174812 2.075506 4.940633 8.440945 3.599177 2.514921 4.418818 6.698829 3.833480 6.231380 4.995844 5.593802 3.230732 2.154052 2.780537 1.095561 7.789805 3.842442 8.142946 8.449634 9.004219 9.021363 2.565503 9.972303 10.620317 6.330342 4.292193 4.551733 5.410550 3.363989 2.446391 1.774686 0.000000 4.547311 5.934077 2.097269 4.961666 8.623645 7.039747 3.308047 8.128387 10.696770 4.723744 2.639018 10.494810 2.719392 3.672542 4.201769 6.089066 6.623613 6.109795 8.122948 2.997132 7.121324 1.094124 3.846028 5.237977 6.403527 9.958673 7.577851 7.491661 3.106212 10.042469 11.500707 3.727078 6.262396 6.882236 8.613131 8.584139 0.000000 3.824313 7.407464 2.098987 5.075504 7.383894 6.336303 4.560786 7.564911 9.568839 4.098085 3.253037 9.083263 2.679169 2.860496 4.067547 5.322665 5.684688 5.074490 7.133398 4.165535 6.459574 1.096882 5.152600 6.563170 7.598288 8.704516 8.843562 8.881874 3.516708 8.540167 10.082186 2.440179 4.966710 5.939552 7.698338 7.694672 1.785529 0.000000 5.356596 7.150150 2.025027 5.148723 8.672651 6.702058 4.235815 8.225939 10.863244 4.919827 3.879096 10.419568 3.275727 4.044205 4.456768 6.242094 6.897085 6.561951 8.349901 4.308054 7.078977 1.090330 5.433549 6.713658 7.935851 10.015340 9.020958 8.788072 4.493553 9.838146 11.402907 3.698621 6.506106 7.494848 8.746307 9.002632 1.783959 1.782638 0.000000 4.475638 3.754471 4.761206 5.281702 8.917403 7.915877 3.298407 7.876148 10.408949 5.364382 2.520077 10.969331 3.963545 4.756605 4.822878 6.353639 6.666276 6.172769 7.949480 2.185610 7.403429 4.857122 1.093319 2.117718 2.670007 10.078207 4.069264 4.577655 2.161076 10.885379 11.922502 5.602779 6.891966 6.420468 8.438724 7.922645 4.113026 5.170551 5.790514 0.000000 5.654239 3.134824 4.637079 5.660478 10.139823 8.557546 2.762921 8.883033 11.795692 6.148984 3.019676 12.208851 4.327480 5.490734 5.335139 7.339103 7.847187 7.410902 9.228584 2.112007 8.275367 4.534298 1.098529 2.149180 3.247631 11.376478 4.358698 4.398433 3.150044 12.020184 13.187610 6.170160 8.007323 7.823807 9.658007 9.344510 3.593496 5.119904 5.231564 1.757413 0.000000 6.144341 3.620858 6.919610 6.423598 9.991027 9.049298 4.842961 8.453271 11.043571 6.855705 4.615166 12.050247 5.949866 6.642986 6.300769 7.528261 7.798645 7.522834 8.810471 4.058798 8.340893 7.267103 2.871916 2.158012 1.084764 10.986252 2.223885 3.350311 4.272563 12.159758 12.923109 7.638180 8.437904 7.516923 9.169313 8.548061 6.575954 7.611941 8.182848 2.529029 3.583138 0.000000 8.490650 3.624199 8.718563 7.616309 11.891566 10.355621 6.094270 9.615336 12.726300 8.651160 6.648494 13.999842 7.854453 8.738146 7.878747 9.235584 9.692219 9.704654 10.574279 5.769978 9.699201 9.249963 4.755369 3.364426 2.223407 12.824618 1.084040 2.163186 6.566733 14.179167 14.821762 9.769402 10.686308 9.715499 10.719132 10.303414 8.573191 9.779777 10.041967 4.876872 5.333702 2.636180 0.000000 9.385204 2.462366 8.416789 7.311777 12.797156 10.310393 5.447125 10.003488 13.858766 8.930865 6.866622 15.004839 7.890592 9.115868 7.839778 9.706299 10.472149 10.662353 11.490338 5.662612 9.942817 9.023776 5.006263 3.557637 3.376275 13.851412 2.208844 1.081340 7.160081 15.064441 15.863022 10.057521 11.570368 10.926034 11.499441 11.452887 8.378887 9.797897 9.585562 5.649296 5.362285 4.358854 2.640517 0.000000 0.2847850 0.0674705 0.0652397 1 -2106.70008440 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.41D-14 1.00D-09 XBig12= 2.33D+02 5.27D+00. AX will form 16 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.41D-14 1.00D-09 XBig12= 5.52D+01 1.05D+00. 134 vectors produced by pass 2 Test12= 4.41D-14 1.00D-09 XBig12= 4.59D-01 7.79D-02. 132 vectors produced by pass 3 Test12= 4.41D-14 1.00D-09 XBig12= 2.82D-03 6.36D-03. 132 vectors produced by pass 4 Test12= 4.41D-14 1.00D-09 XBig12= 6.74D-06 2.94D-04. 112 vectors produced by pass 5 Test12= 4.41D-14 1.00D-09 XBig12= 9.86D-09 6.41D-06. 36 vectors produced by pass 6 Test12= 4.41D-14 1.00D-09 XBig12= 1.03D-11 2.24D-07. 3 vectors produced by pass 7 Test12= 4.41D-14 1.00D-09 XBig12= 9.17D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 6.65D-15 Solved reduced A of dimension 819 with 135 vectors. Isotropic polarizability for W= 0.000000 310.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT11655.100S 2021-10-17T21:17:47.000 -19.13035 -19.12049 -19.06668 -19.06631 -14.38706 -14.37794 -14.35381 -10.33451 -10.30731 -10.30591 -10.30316 -10.26735 -10.25819 -10.23650 -10.23449 -10.22747 -10.22586 -10.22313 -10.21322 -10.21011 -10.19996 -10.19037 -10.18983 -7.96553 -7.94820 -5.92956 -5.92588 -5.92267 -5.91299 -5.91013 -5.90269 -1.09769 -1.07827 -1.04984 -1.04268 -1.00557 -1.00271 -0.98343 -0.93189 -0.91457 -0.90675 -0.87703 -0.83146 -0.80274 -0.78026 -0.75272 -0.72944 -0.71313 -0.69881 -0.69030 -0.66029 -0.63215 -0.60904 -0.59158 -0.57522 -0.56276 -0.55788 -0.54609 -0.53675 -0.52284 -0.51870 -0.50487 -0.50203 -0.49608 -0.49032 -0.48322 -0.46768 -0.45446 -0.45031 -0.44846 -0.44563 -0.44060 -0.43438 -0.42392 -0.42161 -0.41866 -0.41110 -0.40304 -0.40030 -0.39458 -0.39273 -0.38083 -0.37815 -0.37497 -0.36973 -0.36901 -0.36511 -0.36183 -0.34234 -0.33874 -0.33738 -0.30677 -0.29801 -0.29580 -0.29040 -0.27941 -0.27247 -0.26879 -0.25573 -0.24829 -0.24331 -0.23001 -0.22758 -0.22425 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0.87091 0.87712 0.87900 0.88457 0.89235 0.89968 0.90404 0.90867 0.91825 0.92562 0.93162 0.93914 0.94692 0.95431 0.96826 0.97192 0.98037 0.98408 0.99494 0.99589 1.00239 1.01055 1.01162 1.01875 1.02850 1.03250 1.04069 1.04816 1.06424 1.06840 1.07639 1.07912 1.08644 1.09255 1.09919 1.11501 1.12642 1.13184 1.13926 1.14773 1.15153 1.16854 1.17545 1.18082 1.19874 1.21527 1.21939 1.23618 1.25485 1.26479 1.28977 1.30606 1.31676 1.32537 1.32743 1.35015 1.35770 1.36045 1.36774 1.37336 1.39569 1.40761 1.41439 1.43021 1.43901 1.44908 1.46175 1.47854 1.50600 1.51552 1.51851 1.52716 1.54966 1.55294 1.56720 1.58133 1.60477 1.61274 1.62367 1.64815 1.65646 1.66823 1.67629 1.68862 1.69405 1.70766 1.71378 1.73044 1.74645 1.75613 1.76791 1.77770 1.78340 1.79690 1.79919 1.80529 1.81425 1.81956 1.82723 1.83333 1.84664 1.84937 1.85333 1.86380 1.86557 1.87783 1.88780 1.89203 1.89524 1.89866 1.90593 1.91395 1.91786 1.92882 1.93410 1.94289 1.95359 1.95723 1.96393 1.97576 1.97740 1.98801 1.99363 1.99940 2.00865 2.01101 2.02309 2.03005 2.03966 2.04319 2.05899 2.07055 2.07568 2.08158 2.08570 2.09331 2.10744 2.11102 2.11895 2.12497 2.13300 2.15002 2.15508 2.16315 2.17175 2.17276 2.18396 2.19528 2.21196 2.21934 2.22535 2.23120 2.24310 2.25286 2.27388 2.28894 2.31071 2.32201 2.35026 2.36602 2.36995 2.37252 2.38292 2.38874 2.39714 2.41273 2.43611 2.44360 2.44737 2.45050 2.46287 2.46892 2.47954 2.49918 2.51445 2.52369 2.53237 2.54488 2.55706 2.56492 2.57588 2.58330 2.59157 2.60309 2.60944 2.61279 2.62156 2.63824 2.64830 2.65207 2.66750 2.67499 2.68453 2.68811 2.70510 2.70678 2.71623 2.73381 2.74633 2.75460 2.76093 2.76742 2.77919 2.78278 2.80181 2.82191 2.83648 2.84490 2.86837 2.87336 2.87972 2.88623 2.89433 2.91663 2.92176 2.93222 2.94104 2.95433 2.97562 2.98031 3.00491 3.03047 3.05958 3.08849 3.09728 3.11944 3.14853 3.17529 3.18341 3.20126 3.23184 3.23459 3.27638 3.28394 3.29753 3.34422 3.35340 3.36482 3.37840 3.41154 3.43658 3.44764 3.45641 3.48610 3.54285 3.56974 3.70872 3.91064 3.94565 3.95519 3.98789 4.01713 4.04844 4.12811 4.14623 4.15833 4.16805 4.17373 4.20304 4.21700 4.23267 4.31453 4.32639 4.36258 4.41823 4.44192 4.48626 4.50034 4.51713 4.55574 4.61926 4.65205 4.68144 4.71112 4.97256 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 41 42 43 44 S S O O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.070032 0.226746 -0.501956 -0.509162 -0.498209 -0.629947 -0.531958 -0.633959 -0.561977 -0.497472 -0.570003 -0.631455 0.319967 -0.075172 0.618232 0.221629 0.004330 -0.387701 0.010280 0.608845 0.477816 -0.095798 -0.314520 -0.139093 -0.084530 0.765093 -0.070138 -0.315235 0.305478 0.299282 0.299015 0.171240 0.172674 0.160029 0.134243 0.120327 0.125625 0.120095 0.137137 0.141967 0.170626 0.110614 0.111452 0.145508 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S S O O O O O O O N N N C C C C C C C C C C C C C C C C 0.070032 0.226746 -0.501956 -0.509162 -0.498209 -0.629947 -0.531958 -0.633959 -0.561977 -0.497472 -0.264525 -0.033157 0.319967 0.096068 0.618232 0.221629 0.004330 -0.054998 0.264849 0.608845 0.477816 0.287059 -0.001927 -0.139093 0.026084 0.765093 0.041314 -0.169727 -1.00001 348.276 7.055 290.462 60.263 9.199 293.985 367.760 9.714 358.400 85.460 22.157 369.645 -6.2943 -0.0025 -0.0008 0.0004 4.9012 8.8912 12.6516 17.5072 21.5850 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8011 17.3531 21.5362 26.4690 28.6754 37.6055 50.1279 59.8121 68.8407 78.8168 91.4222 101.4947 111.2971 131.7086 137.0117 146.3056 151.1274 157.4976 170.1545 194.9818 223.7119 236.7314 265.0301 275.4590 288.8039 293.7008 297.0782 339.8052 350.1745 350.6614 378.1321 400.1076 414.3246 424.1208 453.6899 477.6958 486.8489 507.6363 524.4820 546.4309 561.1662 587.4689 604.6326 629.0256 662.2844 673.6265 695.7118 708.2804 719.4065 730.0096 746.9452 767.0884 776.8748 788.5709 790.7272 795.9827 840.5783 844.2549 854.1555 860.7319 883.1421 916.3520 927.0225 940.8539 946.5714 961.5958 1004.4301 1037.2940 1050.5335 1063.8958 1067.2341 1083.2541 1102.3956 1117.3902 1124.7712 1151.2401 1172.1909 1178.5267 1189.9042 1195.7197 1203.1416 1222.9527 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