Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 41 41 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 328.19499999999977 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;6;7;8;9;1;2;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4379,-2.6644,-3.0288;-3.4599,-2.7364,2.9937;3.0517,.1401,.0015;6.4149,-.8184,.0044;5.4617,1.1591,.0041;-2.7821,-.6867,.009;-.4294,-.6572,.0037;.7739,1.4306,.0023;5.3689,-.1041,.0034;-1.5733,.0528,.0071;-3.405,-1.0653,-1.2399;-3.3927,-1.079,1.2597;-1.6242,1.444,.0082;-.3871,2.1087,.0056;-2.7699,-2.3141,-1.8237;-2.8568,-2.4126,1.7477;.6897,.0847,.0014;-2.8318,2.1634,.0116;-.3976,3.5014,.0066;1.9329,-.6318,.0001;-2.8131,3.5546,.0125;-1.5944,4.224,.0099;2.2678,-1.9664,-.001;3.6822,-2.017,-.0004;4.1114,-.7102,.0012;-3.3454,-.2454,-1.9678;-4.4803,-1.2379,-1.1039;-4.4837,-1.1412,1.1588;-3.2296,-.3118,2.0283;-2.8493,-3.166,-1.1448;-1.7094,-2.1649,-2.0505;-1.7709,-2.3931,1.8843;-3.0946,-3.2196,1.0509;-3.7987,1.6676,.0143;.5428,4.0493,.0047;-3.7436,4.1139,.0152;-1.5707,5.31,.0106;1.5842,-2.8037,-.0018;-3.3378,-1.9202,-3.6467;-3.2191,-2.0383,3.6263;4.305,-2.9003,-.0007; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 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=8,8=3,13=1,38=5,53=1/2,8 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=8,8=3,13=1,38=5,53=1/2,8 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 NEW-compound opt 6-31G** 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 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 24 15 39 16 40 20 25 9 9 10 11 12 10 17 14 17 25 13 15 26 27 16 28 29 14 18 19 30 31 32 33 20 21 34 22 35 23 22 36 37 24 38 25 41 1.4217 0.9724 1.4217 0.9724 1.3592 1.3587 1.2666 1.2666 1.4171 1.4461 1.446 1.3463 1.3427 1.3445 1.3485 1.3959 1.3921 1.5178 1.098 1.0975 1.5178 1.0974 1.0982 1.4044 1.4056 1.3927 1.0922 1.0947 1.0946 1.0924 1.4349 1.3913 1.0866 1.398 1.0884 1.376 1.3904 1.0857 1.0863 1.4153 1.0809 1.3755 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 20 10 10 11 10 14 4 4 5 6 6 7 6 6 6 15 15 26 6 6 6 16 16 28 10 10 14 8 8 13 1 1 1 11 11 30 2 2 2 12 12 32 7 7 8 13 13 21 14 14 22 3 3 17 18 18 22 19 19 21 20 20 24 23 23 25 3 3 9 1 2 3 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 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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|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 39 39 39 40 40 40 25 25 20 20 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 17 17 10 10 17 17 14 14 4 4 5 5 6 6 7 7 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 10 10 18 18 10 10 14 14 8 8 13 13 7 7 8 8 13 13 34 34 14 14 35 35 3 3 17 17 18 18 36 36 20 20 38 38 23 23 41 41 1 1 1 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 15 15 15 16 16 16 20 20 25 25 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 17 17 14 14 17 17 25 25 25 25 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 11 30 31 12 32 33 17 23 9 24 7 13 7 13 15 26 27 15 26 27 16 28 29 16 28 29 6 13 8 20 13 19 7 20 3 24 3 24 14 18 14 18 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 8 19 8 19 21 34 21 34 22 35 22 35 3 23 3 23 22 36 22 36 21 37 21 37 24 38 24 38 19 37 19 37 25 41 25 41 3 9 3 9 60.5319 -177.8169 -61.6374 -61.1186 61.2755 177.6886 179.9453 0.004 -179.9593 0.0011 -89.9732 89.9987 89.3898 -90.6384 81.9307 -40.5043 -156.1822 -97.436 140.129 24.4511 -88.0755 149.8645 34.3109 91.2912 -30.7688 -146.3224 179.9715 0.0011 0.0081 179.8949 0.0104 -179.9922 -0.0138 -179.9008 179.9427 -0.0058 -0.0726 179.979 -179.9732 0.0221 -0.0035 179.9918 178.4879 59.5054 -61.5553 -58.484 -177.4665 61.4728 55.6215 -63.361 175.5784 178.4806 58.2742 -62.8902 -58.5886 -178.795 60.0406 55.5089 -64.6975 174.1381 -0.0026 180.0 -179.998 0.0045 -179.9984 0.0455 -0.0033 -179.9594 179.9943 -0.0003 -0.0082 179.9972 -179.8262 0.0973 0.0731 179.9966 0.0055 -179.9953 179.9634 -0.0374 0.0107 -179.9997 -179.9946 -0.005 -0.0073 179.9729 -179.9335 0.0467 -0.0091 -179.9988 179.9917 0.0021 0.0076 179.9837 -179.9724 0.0036 -0.0055 179.9448 -179.9818 -0.0314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 41 1.00e+00 60 F Berny optimization. local minimum Step number 40 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00306 0.00471 0.00518 0.00630 0.00788 0.01139 0.01367 0.01471 0.01745 0.02007 0.02026 0.02072 0.02128 0.02140 0.02146 0.02162 0.02171 0.02182 0.02194 0.02205 0.02216 0.02267 0.02275 0.02377 0.02702 0.03103 0.03346 0.04299 0.04507 0.04917 0.05271 0.05343 0.05601 0.05886 0.05964 0.06065 0.09672 0.09906 0.11033 0.11352 0.11484 0.13087 0.13423 0.13684 0.13912 0.14342 0.15903 0.15980 0.15999 0.16001 0.16062 0.16217 0.16272 0.18677 0.21498 0.21977 0.22584 0.22806 0.22890 0.23708 0.24298 0.24528 0.24778 0.24908 0.24970 0.25075 0.25336 0.25381 0.25749 0.26512 0.28602 0.29376 0.30604 0.30928 0.33670 0.33873 0.33983 0.34203 0.34332 0.34417 0.34586 0.34825 0.35007 0.35242 0.35286 0.35335 0.35815 0.35915 0.36007 0.38689 0.39422 0.40343 0.40963 0.41708 0.42298 0.42473 0.43652 0.44314 0.44584 0.45401 0.45576 0.46779 0.47004 0.47296 0.49087 0.50992 0.51578 0.52839 0.52878 0.53495 0.54054 0.54534 0.57297 0.76208 0.77535 0.86666 -7.89741970e-12 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 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 2.68698 1.82745 2.69176 1.82777 2.57480 2.55660 2.34191 2.33569 2.59414 2.78188 2.78498 2.52483 2.54935 2.58504 2.49063 2.67546 2.75756 2.90700 2.06656 2.06173 2.90111 2.06719 2.06090 2.70763 2.67678 2.67855 2.06781 2.07145 2.07265 2.06890 2.77125 2.61185 2.03909 2.60335 2.04998 2.60678 2.66367 2.05049 2.05140 2.67325 2.03810 2.59178 2.03835 1.88237 1.87648 1.85023 2.19414 2.06156 2.00603 2.07725 2.00798 2.17938 2.03493 2.06888 2.01279 2.18985 2.07997 1.99849 1.95335 1.85916 1.93031 1.87156 1.84053 1.99454 1.87711 1.89173 1.90449 1.90568 1.88749 2.01413 2.21311 2.05493 2.14613 2.04728 2.08913 1.92689 1.86270 1.94529 1.90670 1.94272 1.87675 1.93336 1.95343 1.85045 1.91309 1.92700 1.88517 2.23211 1.99106 2.05971 2.11738 2.10631 2.05925 2.10829 2.05018 2.12443 2.06111 1.92304 2.29904 2.10317 2.08558 2.09443 2.09097 2.09826 2.09380 1.86314 2.19306 2.22698 1.83383 2.24345 2.20590 2.04731 1.95453 2.28135 1.31314 -2.89975 -0.85543 -1.22069 0.92011 2.97159 3.14014 0.00021 3.14154 -0.00041 -2.70880 0.46981 0.19979 -2.90478 0.94469 -1.26985 3.01023 -1.97038 2.09826 0.09516 -1.55709 2.60901 0.57218 1.37625 -0.74083 -2.77766 3.08302 -0.09310 -0.02390 -3.13810 -0.03153 3.07134 0.08717 -3.08275 3.14094 -0.00021 -0.00056 3.14146 -3.04566 0.14576 0.13427 -2.95750 3.03606 0.99282 -1.07709 -1.02079 -3.06403 1.14925 0.97755 -1.06570 -3.13560 -3.09054 1.02857 -1.04611 -0.98864 3.13047 1.05579 1.07103 -1.09305 3.11546 -0.07204 3.10916 3.02448 -0.07750 -3.13715 0.02883 0.05529 -3.06191 -3.05738 0.05879 0.04681 -3.12021 -3.13047 0.00904 0.03561 -3.10807 -0.00084 -3.13893 3.11699 -0.02109 0.00891 3.13137 -3.10616 0.01630 0.00006 -3.13813 -3.13958 0.00542 -0.03246 3.12821 3.10561 -0.01691 -0.00030 -3.14043 3.13781 -0.00232 0.00045 -3.14156 3.14062 -0.00139 0.00000 -0.00000 0.00000 0.00000 0.00000 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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 2.68698 1.82745 2.69176 1.82777 2.57480 2.55660 2.34191 2.33569 2.59414 2.78188 2.78498 2.52483 2.54934 2.58504 2.49063 2.67546 2.75757 2.90700 2.06656 2.06173 2.90111 2.06719 2.06090 2.70763 2.67678 2.67855 2.06781 2.07145 2.07265 2.06890 2.77125 2.61185 2.03909 2.60335 2.04998 2.60678 2.66367 2.05049 2.05140 2.67325 2.03810 2.59178 2.03835 1.88237 1.87648 1.85024 2.19414 2.06156 2.00603 2.07725 2.00797 2.17938 2.03493 2.06888 2.01278 2.18985 2.07997 1.99848 1.95335 1.85916 1.93032 1.87156 1.84053 1.99454 1.87711 1.89173 1.90449 1.90568 1.88749 2.01413 2.21312 2.05493 2.14613 2.04728 2.08913 1.92689 1.86270 1.94529 1.90670 1.94272 1.87675 1.93336 1.95343 1.85045 1.91309 1.92700 1.88517 2.23211 1.99106 2.05971 2.11738 2.10631 2.05924 2.10829 2.05018 2.12443 2.06111 1.92304 2.29904 2.10317 2.08558 2.09443 2.09097 2.09826 2.09380 1.86314 2.19306 2.22698 1.83383 2.24345 2.20590 2.04731 1.95453 2.28135 1.31314 -2.89975 -0.85543 -1.22070 0.92011 2.97158 3.14014 0.00021 3.14153 -0.00042 -2.70882 0.46980 0.19978 -2.90478 0.94470 -1.26984 3.01024 -1.97038 2.09827 0.09516 -1.55709 2.60901 0.57218 1.37625 -0.74082 -2.77765 3.08302 -0.09311 -0.02389 -3.13810 -0.03153 3.07134 0.08717 -3.08274 3.14094 -0.00021 -0.00057 3.14146 -3.04565 0.14576 0.13427 -2.95750 3.03607 0.99282 -1.07708 -1.02078 -3.06403 1.14925 0.97756 -1.06569 -3.13559 -3.09054 1.02857 -1.04611 -0.98864 3.13047 1.05579 1.07103 -1.09305 3.11546 -0.07205 3.10916 3.02447 -0.07750 -3.13715 0.02884 0.05529 -3.06191 -3.05738 0.05879 0.04681 -3.12021 -3.13047 0.00904 0.03560 -3.10807 -0.00084 -3.13893 3.11699 -0.02109 0.00891 3.13137 -3.10616 0.01630 0.00006 -3.13813 -3.13957 0.00542 -0.03246 3.12821 3.10561 -0.01691 -0.00030 -3.14043 3.13781 -0.00233 0.00045 -3.14156 3.14062 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000046 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.562544e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 24 15 39 16 40 20 25 9 9 10 11 12 10 17 14 17 25 13 15 26 27 16 28 29 14 18 19 30 31 32 33 20 21 34 22 35 23 22 36 37 24 38 25 41 1.4219 0.967 1.4244 0.9672 1.3625 1.3529 1.2393 1.236 1.3728 1.4721 1.4737 1.3361 1.3491 1.3679 1.318 1.4158 1.4592 1.5383 1.0936 1.091 1.5352 1.0939 1.0906 1.4328 1.4165 1.4174 1.0942 1.0962 1.0968 1.0948 1.4665 1.3821 1.079 1.3776 1.0848 1.3794 1.4096 1.0851 1.0856 1.4146 1.0785 1.3715 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 20 10 10 11 10 14 4 4 5 6 6 7 6 6 6 15 15 26 6 6 6 16 16 28 10 10 14 8 8 13 1 1 1 11 11 30 2 2 2 12 12 32 7 7 8 13 13 21 14 14 22 3 3 17 18 18 22 19 19 21 20 20 24 23 23 25 3 3 9 1 2 3 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 39 40 25 11 12 12 17 17 5 25 25 7 13 13 15 26 27 26 27 27 16 28 29 28 29 29 14 18 18 13 19 19 11 30 31 30 31 31 12 32 33 32 33 33 8 20 20 21 34 34 22 35 35 17 23 23 22 36 36 21 37 37 24 38 38 25 41 41 9 24 24 107.8518 107.5144 106.0107 125.715 118.1189 114.9372 119.0175 115.0485 124.8692 116.5926 118.5382 115.3241 125.4692 119.1735 114.5049 111.9187 106.522 110.5989 107.2324 105.4548 114.2787 107.5506 108.3882 109.1192 109.1876 108.1454 115.401 126.8021 117.7388 122.964 117.3006 119.6985 110.4025 106.7246 111.4568 109.2461 111.3098 107.5299 110.7734 111.9234 106.0228 109.6121 110.4089 108.0122 127.8903 114.0794 118.0128 121.3168 120.6829 117.986 120.796 117.4664 121.7209 118.0926 110.182 131.7253 120.5029 119.495 120.0019 119.8039 120.2213 119.9657 106.7499 125.6531 127.5966 105.0709 128.5402 126.3888 117.302 111.9865 130.7115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 40 40 40 25 25 20 20 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 17 17 10 10 17 17 14 14 4 4 5 5 6 6 7 7 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 10 10 18 18 10 10 14 14 8 8 13 13 7 7 8 8 13 13 34 34 14 14 35 35 3 3 17 17 18 18 36 36 20 20 38 38 23 23 41 1 1 1 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 15 15 15 16 16 16 20 20 25 25 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 17 17 14 14 17 17 25 25 25 25 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 11 30 31 12 32 33 17 23 9 24 7 13 7 13 15 26 27 15 26 27 16 28 29 16 28 29 6 13 8 20 13 19 7 20 3 24 3 24 14 18 14 18 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 8 19 8 19 21 34 21 34 22 35 22 35 3 23 3 23 22 36 22 36 21 37 21 37 24 38 24 38 19 37 19 37 25 41 25 41 3 9 3 75.2373 -166.1435 -49.0123 -69.9407 52.7187 170.2594 179.917 0.0119 179.9967 -0.0237 -155.203 26.9183 11.4468 -166.4318 54.1268 -72.7568 172.4737 -112.8947 120.2217 5.4522 -89.2148 149.4855 32.7838 78.8532 -42.4465 -159.1482 176.6442 -5.3344 -1.3691 -179.7998 -1.8067 175.9746 4.9942 -176.6287 179.9628 -0.0122 -0.0323 179.9927 -174.5033 8.3514 7.6928 -169.4525 173.9536 56.8842 -61.7125 -58.4868 -175.5562 65.8471 56.0096 -61.0598 -179.6565 -177.0747 58.9328 -59.9374 -56.6448 179.3627 60.4925 61.3656 -62.6269 178.5029 -4.1278 178.1419 173.2898 -4.4404 -179.7456 1.652 3.168 -175.4344 -175.175 3.3684 2.682 -178.7747 -179.3627 0.518 2.0401 -178.0792 -0.0483 -179.8473 178.5906 -1.2084 0.5104 179.4145 -177.9701 0.934 0.0035 -179.8018 -179.8844 0.3104 -1.8597 179.2334 177.9383 -0.9687 -0.0171 -179.9334 179.7832 -0.1332 0.0256 -179.9983 179.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.19499999999977 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0.97679 0.98472 0.98812 0.99118 1.00275 1.00715 1.01233 1.01740 1.01953 1.02717 1.03478 1.03977 1.04881 1.05830 1.07371 1.09288 1.09591 1.12315 1.12590 1.14391 1.16158 1.18167 1.19578 1.21221 1.21846 1.22633 1.23825 1.24500 1.26996 1.28057 1.29242 1.29792 1.30166 1.30460 1.32028 1.32080 1.33327 1.34027 1.35226 1.37923 1.39237 1.39843 1.40282 1.40982 1.41978 1.44247 1.45057 1.45532 1.46381 1.47986 1.49971 1.51625 1.52632 1.54022 1.54589 1.56322 1.57298 1.58005 1.60045 1.60731 1.61181 1.62686 1.64363 1.65274 1.66245 1.70420 1.70674 1.72034 1.74784 1.75543 1.76072 1.78385 1.79021 1.79434 1.80030 1.81365 1.81953 1.82309 1.82837 1.83977 1.84422 1.84731 1.85294 1.86154 1.86946 1.88422 1.89993 1.90295 1.90409 1.91274 1.92414 1.92722 1.93549 1.94700 1.94982 1.96086 1.96724 1.98738 1.99053 2.00235 2.01014 2.02042 2.03168 2.03650 2.04870 2.05775 2.06972 2.08150 2.08550 2.10366 2.12510 2.13093 2.13637 2.16045 2.16697 2.17371 2.19374 2.20852 2.22993 2.23539 2.23894 2.24866 2.25719 2.26520 2.27909 2.28589 2.29682 2.30103 2.31783 2.32469 2.33924 2.34338 2.34752 2.35848 2.36449 2.37230 2.37335 2.38168 2.38919 2.39651 2.40593 2.41738 2.42918 2.44032 2.44922 2.45858 2.46686 2.47840 2.48722 2.50632 2.51602 2.53848 2.55340 2.56383 2.57556 2.58807 2.59861 2.60719 2.61288 2.61667 2.61909 2.64552 2.64935 2.65579 2.66619 2.67626 2.68121 2.69067 2.70325 2.71129 2.71815 2.72345 2.73279 2.74055 2.75278 2.76579 2.78100 2.79139 2.80230 2.81210 2.83600 2.84319 2.85514 2.85642 2.86067 2.86428 2.87375 2.87520 2.89340 2.91228 2.94500 2.97509 2.99877 3.00280 3.04415 3.06251 3.08695 3.09151 3.15877 3.20679 3.23328 3.23940 3.24910 3.26545 3.27386 3.33892 3.34449 3.34912 3.36929 3.37827 3.38381 3.41273 3.47048 3.47513 3.49863 3.50622 3.55746 3.56736 3.67791 3.71497 3.83024 3.84528 3.87585 3.90963 4.00905 4.05752 4.08639 4.12781 4.16688 4.17003 4.18450 4.29966 4.32059 4.33910 4.37109 4.39768 4.43273 4.44304 4.47098 4.54125 4.65447 4.70005 4.71998 4.78129 4.86925 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 O O O O O N 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 -0.562461 -0.569678 -0.462044 -0.435321 -0.431854 -0.508315 -0.603702 -0.592007 0.325739 0.519844 -0.095826 -0.072100 0.094432 0.239177 0.046411 0.052461 0.412617 -0.133867 -0.111892 0.334457 -0.103149 -0.092269 -0.132081 -0.085473 0.537276 0.136203 0.140247 0.124180 0.134786 0.124020 0.111707 0.112795 0.114094 0.110726 0.109992 0.116409 0.117715 0.151732 0.332854 0.330517 0.161648 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.4243 0.2635 1.0307 10.4784 -177.1612 -138.9017 -139.2439 -28.6102 -0.1909 -11.5267 -25.3922 12.8672 12.5250 -28.6102 -0.1909 -11.5267 -351.5724 113.4167 -4.9508 40.4224 60.2087 -30.2319 36.4313 8.3173 -26.3956 18.6238 -10842.5706 -3606.4516 -1169.5903 -362.5214 -1107.8513 -281.0731 457.5242 -851.7126 511.9861 -2133.2434 -1735.2218 -713.9345 73.2438 -157.4251 -59.4400 0 -1214.3676421 9.854E-9 1.24E-6 -18.8785057,9.5664628,9.3120429,-21.2710035,-0.1419164,-8.5698495 C01 [X(C16H16N4O5)] -4.1012274 0.1036693 0.4055036 0.000000504 -0.000000157 -0.000001173 -0.000001671 0.000001264 0.000002338 -0.000000160 -0.000000818 0.000001207 -0.000000788 -0.000000784 0.000002604 0.000000407 -0.000001304 0.000001334 0.000000123 0.000000275 -0.000000218 -0.000000463 0.000000367 0.000000413 0.000000533 -0.000000711 -0.000000295 -0.000000261 -0.000002258 0.000002406 0.000000137 0.000000141 -0.000000512 -0.000000609 0.000001075 -0.000000952 -0.000000923 0.000001510 0.000000410 0.000000357 0.000000051 -0.000001089 0.000000986 -0.000000292 -0.000001235 0.000000463 -0.000000199 -0.000000528 -0.000001031 0.000000751 0.000001136 0.000000108 -0.000000295 0.000000008 0.000000935 0.000000325 -0.000001977 0.000001281 -0.000000919 -0.000001880 -0.000000366 -0.000000422 0.000001094 0.000001402 -0.000000069 -0.000002839 0.000001641 -0.000000747 -0.000002610 -0.000000803 -0.000000019 0.000001832 -0.000000987 -0.000000321 0.000002480 -0.000000228 -0.000000608 0.000001637 0.000000127 0.000000973 -0.000001342 -0.000000382 0.000001097 -0.000000464 -0.000001159 0.000001753 0.000000348 -0.000001060 0.000001446 0.000000624 0.000000227 -0.000000541 0.000000222 0.000000685 -0.000000638 -0.000000860 -0.000000813 0.000000088 0.000001623 -0.000000846 0.000000495 0.000001166 0.000000628 0.000000577 -0.000002091 0.000001577 -0.000001312 -0.000001780 0.000001601 -0.000000022 -0.000003370 0.000002079 -0.000001002 -0.000003272 -0.000001111 0.000000299 0.000001980 0.000000842 -0.000000059 -0.000001587 -0.000001664 0.000001211 0.000002151 -0.000001316 -0.000000202 0.000003060 328.19499999999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;6;7;8;9;1;2;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1823,-.9213,-2.3215;-1.9862,-4.3282,1.4448;3.1297,.1793,.4541;6.3077,-.9606,1.2617;5.656,.8845,.2688;-2.6825,-.7594,.4785;-.4127,-.477,.5597;.8122,1.3659,-.3593;5.4356,-.2037,.8119;-1.5962,.0365,.2123;-3.9773,-.708,-.2201;-2.4826,-1.9455,1.33;-1.6489,1.3766,-.3628;-.3784,1.9667,-.6639;-3.8828,-.8423,-1.7496;-2.0945,-3.2163,.5611;.7102,.2123,.2698;-2.8091,2.1558,-.5939;-.3245,3.2505,-1.2622;1.9466,-.4521,.6949;-2.7277,3.4172,-1.1529;-1.4776,3.963,-1.5083;2.1704,-1.6569,1.3284;3.5705,-1.7789,1.4893;4.0936,-.6364,.9397;-4.5537,.1803,.0533;-4.5599,-1.5558,.1434;-3.4166,-2.1249,1.8704;-1.7058,-1.7174,2.0607;-3.3718,-1.7772,-1.9987;-3.3018,-.0218,-2.1864;-1.1643,-3.0417,.0068;-2.8746,-3.479,-.1608;-3.7843,1.7871,-.3159;.6556,3.6541,-1.4932;-3.6353,3.9895,-1.3146;-1.4249,4.9495,-1.9583;1.4096,-2.3586,1.6315;-5.5675,-.0345,-2.306;-1.2023,-4.1884,1.9938;4.1274,-2.5849,1.9406; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** 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 0 328.19499999999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;6;7;8;9;1;2;3;4;5;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.1823,-.9213,-2.3215;-1.9862,-4.3282,1.4448;3.1297,.1793,.4541;6.3077,-.9606,1.2617;5.656,.8845,.2688;-2.6825,-.7594,.4785;-.4127,-.477,.5597;.8122,1.3659,-.3593;5.4356,-.2037,.8119;-1.5962,.0365,.2123;-3.9773,-.708,-.2201;-2.4826,-1.9455,1.33;-1.6489,1.3766,-.3628;-.3784,1.9667,-.6639;-3.8828,-.8423,-1.7496;-2.0945,-3.2163,.5611;.7102,.2123,.2698;-2.8091,2.1558,-.5939;-.3245,3.2505,-1.2622;1.9466,-.4521,.6949;-2.7277,3.4172,-1.1529;-1.4776,3.963,-1.5083;2.1704,-1.6569,1.3284;3.5705,-1.7789,1.4893;4.0936,-.6364,.9397;-4.5537,.1803,.0533;-4.5599,-1.5558,.1434;-3.4166,-2.1249,1.8704;-1.7058,-1.7174,2.0607;-3.3718,-1.7772,-1.9987;-3.3018,-.0218,-2.1864;-1.1643,-3.0417,.0068;-2.8746,-3.479,-.1608;-3.7843,1.7871,-.3159;.6556,3.6541,-1.4932;-3.6353,3.9895,-1.3146;-1.4249,4.9495,-1.9583;1.4096,-2.3586,1.6315;-5.5675,-.0345,-2.306;-1.2023,-4.1884,1.9938;4.1274,-2.5849,1.9406; NEW-compound opt 6-31G** 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 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 24 15 39 16 40 20 25 9 9 10 11 12 10 17 14 17 25 13 15 26 27 16 28 29 14 18 19 30 31 32 33 20 21 34 22 35 23 22 36 37 24 38 25 41 1.4219 0.967 1.4244 0.9672 1.3625 1.3529 1.2393 1.236 1.3728 1.4721 1.4737 1.3361 1.3491 1.3679 1.318 1.4158 1.4592 1.5383 1.0936 1.091 1.5352 1.0939 1.0906 1.4328 1.4165 1.4174 1.0942 1.0962 1.0968 1.0948 1.4665 1.3821 1.079 1.3776 1.0848 1.3794 1.4096 1.0851 1.0856 1.4146 1.0785 1.3715 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 16 20 10 10 11 10 14 4 4 5 6 6 7 6 6 6 15 15 26 6 6 6 16 16 28 10 10 14 8 8 13 1 1 1 11 11 30 2 2 2 12 12 32 7 7 8 13 13 21 14 14 22 3 3 17 18 18 22 19 19 21 20 20 24 23 23 25 3 3 9 1 2 3 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 39 40 25 11 12 12 17 17 5 25 25 7 13 13 15 26 27 26 27 27 16 28 29 28 29 29 14 18 18 13 19 19 11 30 31 30 31 31 12 32 33 32 33 33 8 20 20 21 34 34 22 35 35 17 23 23 22 36 36 21 37 37 24 38 38 25 41 41 9 24 24 107.8518 107.5144 106.0107 125.715 118.1189 114.9372 119.0175 115.0485 124.8692 116.5926 118.5382 115.3241 125.4692 119.1735 114.5049 111.9187 106.522 110.5989 107.2324 105.4548 114.2787 107.5506 108.3882 109.1192 109.1876 108.1454 115.401 126.8021 117.7388 122.964 117.3006 119.6985 110.4025 106.7246 111.4568 109.2461 111.3098 107.5299 110.7734 111.9234 106.0228 109.6121 110.4089 108.0122 127.8903 114.0794 118.0128 121.3168 120.6829 117.986 120.796 117.4664 121.7209 118.0926 110.182 131.7253 120.5029 119.495 120.0019 119.8039 120.2213 119.9657 106.7499 125.6531 127.5966 105.0709 128.5402 126.3888 117.302 111.9865 130.7115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 39 39 40 40 40 25 25 20 20 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 17 17 10 10 17 17 14 14 4 4 5 5 6 6 7 7 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 10 10 18 18 10 10 14 14 8 8 13 13 7 7 8 8 13 13 34 34 14 14 35 35 3 3 17 17 18 18 36 36 20 20 38 38 23 23 41 41 1 1 1 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 15 15 15 16 16 16 20 20 25 25 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 17 17 14 14 17 17 25 25 25 25 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 11 30 31 12 32 33 17 23 9 24 7 13 7 13 15 26 27 15 26 27 16 28 29 16 28 29 6 13 8 20 13 19 7 20 3 24 3 24 14 18 14 18 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 8 19 8 19 21 34 21 34 22 35 22 35 3 23 3 23 22 36 22 36 21 37 21 37 24 38 24 38 19 37 19 37 25 41 25 41 3 9 3 9 75.2373 -166.1435 -49.0123 -69.9407 52.7187 170.2594 179.917 0.0119 179.9967 -0.0237 -155.203 26.9183 11.4468 -166.4318 54.1268 -72.7568 172.4737 -112.8947 120.2217 5.4522 -89.2148 149.4855 32.7838 78.8532 -42.4465 -159.1482 176.6442 -5.3344 -1.3691 -179.7998 -1.8067 175.9746 4.9942 -176.6287 179.9628 -0.0122 -0.0323 179.9927 -174.5033 8.3514 7.6928 -169.4525 173.9536 56.8842 -61.7125 -58.4868 -175.5562 65.8471 56.0096 -61.0598 -179.6565 -177.0747 58.9328 -59.9374 -56.6448 179.3627 60.4925 61.3656 -62.6269 178.5029 -4.1278 178.1419 173.2898 -4.4404 -179.7456 1.652 3.168 -175.4344 -175.175 3.3684 2.682 -178.7747 -179.3627 0.518 2.0401 -178.0792 -0.0483 -179.8473 178.5906 -1.2084 0.5104 179.4145 -177.9701 0.934 0.0035 -179.8018 -179.8844 0.3104 -1.8597 179.2334 177.9383 -0.9687 -0.0171 -179.9334 179.7832 -0.1332 0.0256 -179.9983 179.9443 -0.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00199 0.00273 0.00354 0.00374 0.00408 0.00540 0.00620 0.00640 0.00744 0.00845 0.01254 0.01344 0.01354 0.01575 0.01621 0.01801 0.02046 0.02139 0.02205 0.02309 0.02413 0.02621 0.02637 0.02761 0.03025 0.03840 0.04098 0.04285 0.04367 0.04479 0.04624 0.04828 0.04838 0.04952 0.05206 0.06294 0.06330 0.08215 0.08325 0.09170 0.10034 0.10073 0.10258 0.10800 0.11358 0.11652 0.12144 0.12212 0.12386 0.12418 0.14571 0.14797 0.16109 0.16771 0.17177 0.17318 0.17535 0.18153 0.18630 0.18711 0.19269 0.20241 0.20556 0.20970 0.21854 0.22433 0.22914 0.24076 0.24327 0.24971 0.25689 0.25936 0.26364 0.26987 0.27812 0.28046 0.29121 0.31640 0.32211 0.32942 0.33062 0.33195 0.33487 0.33642 0.33705 0.33911 0.34589 0.34815 0.34906 0.36042 0.36236 0.36434 0.36695 0.37061 0.37373 0.37905 0.38326 0.38389 0.38538 0.38962 0.40810 0.41357 0.42317 0.43897 0.45342 0.47738 0.47817 0.49147 0.51381 0.52100 0.52187 0.52429 0.56672 0.58366 0.60923 0.73948 0.77777 Angle between quadratic step and forces= 73.70 degrees. 1 2 0.00001008 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 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 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 2.68698 1.82745 2.69176 1.82777 2.57480 2.55660 2.34191 2.33569 2.59414 2.78188 2.78498 2.52483 2.54935 2.58504 2.49063 2.67546 2.75756 2.90700 2.06656 2.06173 2.90111 2.06719 2.06090 2.70763 2.67678 2.67855 2.06781 2.07145 2.07265 2.06890 2.77125 2.61185 2.03909 2.60335 2.04998 2.60678 2.66367 2.05049 2.05140 2.67325 2.03810 2.59178 2.03835 1.88237 1.87648 1.85023 2.19414 2.06156 2.00603 2.07725 2.00798 2.17938 2.03493 2.06888 2.01279 2.18985 2.07997 1.99849 1.95335 1.85916 1.93031 1.87156 1.84053 1.99454 1.87711 1.89173 1.90449 1.90568 1.88749 2.01413 2.21311 2.05493 2.14613 2.04728 2.08913 1.92689 1.86270 1.94529 1.90670 1.94272 1.87675 1.93336 1.95343 1.85045 1.91309 1.92700 1.88517 2.23211 1.99106 2.05971 2.11738 2.10631 2.05925 2.10829 2.05018 2.12443 2.06111 1.92304 2.29904 2.10317 2.08558 2.09443 2.09097 2.09826 2.09380 1.86314 2.19306 2.22698 1.83383 2.24345 2.20590 2.04731 1.95453 2.28135 1.31314 -2.89975 -0.85543 -1.22069 0.92011 2.97159 3.14014 0.00021 3.14154 -0.00041 -2.70880 0.46981 0.19979 -2.90478 0.94469 -1.26985 3.01023 -1.97038 2.09826 0.09516 -1.55709 2.60901 0.57218 1.37625 -0.74083 -2.77766 3.08302 -0.09310 -0.02390 -3.13810 -0.03153 3.07134 0.08717 -3.08275 3.14094 -0.00021 -0.00056 3.14146 -3.04566 0.14576 0.13427 -2.95750 3.03606 0.99282 -1.07709 -1.02079 -3.06403 1.14925 0.97755 -1.06570 -3.13560 -3.09054 1.02857 -1.04611 -0.98864 3.13047 1.05579 1.07103 -1.09305 3.11546 -0.07204 3.10916 3.02448 -0.07750 -3.13715 0.02883 0.05529 -3.06191 -3.05738 0.05879 0.04681 -3.12021 -3.13047 0.00904 0.03561 -3.10807 -0.00084 -3.13893 3.11699 -0.02109 0.00891 3.13137 -3.10616 0.01630 0.00006 -3.13813 -3.13958 0.00542 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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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -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 0.00001 -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 -0.00001 -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 2.68698 1.82745 2.69176 1.82777 2.57480 2.55660 2.34191 2.33569 2.59414 2.78188 2.78498 2.52483 2.54934 2.58504 2.49063 2.67546 2.75757 2.90700 2.06656 2.06173 2.90111 2.06719 2.06090 2.70763 2.67678 2.67855 2.06781 2.07145 2.07265 2.06890 2.77125 2.61185 2.03909 2.60335 2.04998 2.60678 2.66367 2.05049 2.05140 2.67325 2.03810 2.59178 2.03835 1.88237 1.87648 1.85024 2.19414 2.06156 2.00603 2.07725 2.00797 2.17938 2.03492 2.06888 2.01278 2.18985 2.07997 1.99848 1.95335 1.85916 1.93032 1.87156 1.84053 1.99454 1.87711 1.89173 1.90449 1.90568 1.88749 2.01413 2.21312 2.05493 2.14613 2.04728 2.08913 1.92689 1.86270 1.94529 1.90670 1.94272 1.87675 1.93336 1.95343 1.85045 1.91309 1.92700 1.88517 2.23211 1.99106 2.05971 2.11738 2.10631 2.05925 2.10829 2.05018 2.12443 2.06110 1.92304 2.29904 2.10317 2.08558 2.09443 2.09097 2.09826 2.09380 1.86314 2.19306 2.22698 1.83383 2.24345 2.20590 2.04731 1.95453 2.28135 1.31313 -2.89976 -0.85544 -1.22072 0.92009 2.97156 3.14014 0.00021 3.14153 -0.00042 -2.70882 0.46980 0.19979 -2.90478 0.94470 -1.26984 3.01024 -1.97039 2.09826 0.09515 -1.55710 2.60901 0.57218 1.37626 -0.74082 -2.77765 3.08302 -0.09311 -0.02390 -3.13810 -0.03153 3.07134 0.08717 -3.08275 3.14094 -0.00022 -0.00057 3.14146 -3.04565 0.14576 0.13427 -2.95750 3.03606 0.99282 -1.07709 -1.02079 -3.06403 1.14925 0.97756 -1.06569 -3.13559 -3.09053 1.02857 -1.04610 -0.98864 3.13047 1.05580 1.07103 -1.09304 3.11547 -0.07205 3.10916 3.02448 -0.07750 -3.13715 0.02883 0.05529 -3.06191 -3.05738 0.05879 0.04681 -3.12021 -3.13047 0.00904 0.03560 -3.10808 -0.00084 -3.13893 3.11699 -0.02109 0.00891 3.13137 -3.10616 0.01630 0.00006 -3.13813 -3.13957 0.00542 -0.03246 3.12821 3.10561 -0.01691 -0.00030 -3.14043 3.13781 -0.00233 0.00045 -3.14156 3.14062 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000047 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.242851e-11 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 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 23 23 24 24 15 39 16 40 20 25 9 9 10 11 12 10 17 14 17 25 13 15 26 27 16 28 29 14 18 19 30 31 32 33 20 21 34 22 35 23 22 36 37 24 38 25 41 1.4219 0.967 1.4244 0.9672 1.3625 1.3529 1.2393 1.236 1.3728 1.4721 1.4737 1.3361 1.3491 1.3679 1.318 1.4158 1.4592 1.5383 1.0936 1.091 1.5352 1.0939 1.0906 1.4328 1.4165 1.4174 1.0942 1.0962 1.0968 1.0948 1.4665 1.3821 1.079 1.3776 1.0848 1.3794 1.4096 1.0851 1.0856 1.4146 1.0785 1.3715 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 20 10 10 11 10 14 4 4 5 6 6 7 6 6 6 15 15 26 6 6 6 16 16 28 10 10 14 8 8 13 1 1 1 11 11 30 2 2 2 12 12 32 7 7 8 13 13 21 14 14 22 3 3 17 18 18 22 19 19 21 20 20 24 23 23 25 3 3 9 1 2 3 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 39 40 25 11 12 12 17 17 5 25 25 7 13 13 15 26 27 26 27 27 16 28 29 28 29 29 14 18 18 13 19 19 11 30 31 30 31 31 12 32 33 32 33 33 8 20 20 21 34 34 22 35 35 17 23 23 22 36 36 21 37 37 24 38 38 25 41 41 9 24 24 107.8518 107.5144 106.0107 125.715 118.1189 114.9372 119.0175 115.0485 124.8692 116.5926 118.5382 115.3241 125.4692 119.1735 114.5049 111.9187 106.522 110.5989 107.2324 105.4548 114.2787 107.5506 108.3882 109.1192 109.1876 108.1454 115.401 126.8021 117.7388 122.964 117.3006 119.6985 110.4025 106.7246 111.4568 109.2461 111.3098 107.5299 110.7734 111.9234 106.0228 109.6121 110.4089 108.0122 127.8903 114.0794 118.0128 121.3168 120.6829 117.986 120.796 117.4664 121.7209 118.0926 110.182 131.7253 120.5029 119.495 120.0019 119.8039 120.2213 119.9657 106.7499 125.6531 127.5966 105.0709 128.5402 126.3888 117.302 111.9865 130.7115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 40 40 40 25 25 20 20 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 17 17 10 10 17 17 14 14 4 4 5 5 6 6 7 7 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 10 10 18 18 10 10 14 14 8 8 13 13 7 7 8 8 13 13 34 34 14 14 35 35 3 3 17 17 18 18 36 36 20 20 38 38 23 23 41 1 1 1 2 2 2 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 15 15 15 16 16 16 20 20 25 25 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 17 17 14 14 17 17 25 25 25 25 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 11 30 31 12 32 33 17 23 9 24 7 13 7 13 15 26 27 15 26 27 16 28 29 16 28 29 6 13 8 20 13 19 7 20 3 24 3 24 14 18 14 18 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 8 19 8 19 21 34 21 34 22 35 22 35 3 23 3 23 22 36 22 36 21 37 21 37 24 38 24 38 19 37 19 37 25 41 25 41 3 9 3 75.2373 -166.1435 -49.0123 -69.9407 52.7187 170.2594 179.917 0.0119 179.9967 -0.0237 -155.203 26.9183 11.4468 -166.4318 54.1268 -72.7568 172.4737 -112.8947 120.2217 5.4522 -89.2148 149.4855 32.7838 78.8532 -42.4465 -159.1482 176.6442 -5.3344 -1.3691 -179.7998 -1.8067 175.9746 4.9942 -176.6287 179.9628 -0.0122 -0.0323 179.9927 -174.5033 8.3514 7.6928 -169.4525 173.9536 56.8842 -61.7125 -58.4868 -175.5562 65.8471 56.0096 -61.0598 -179.6565 -177.0747 58.9328 -59.9374 -56.6448 179.3627 60.4925 61.3656 -62.6269 178.5029 -4.1278 178.1419 173.2898 -4.4404 -179.7456 1.652 3.168 -175.4344 -175.175 3.3684 2.682 -178.7747 -179.3627 0.518 2.0401 -178.0792 -0.0483 -179.8473 178.5906 -1.2084 0.5104 179.4145 -177.9701 0.934 0.0035 -179.8018 -179.8844 0.3104 -1.8597 179.2334 177.9383 -0.9687 -0.0171 -179.9334 179.7832 -0.1332 0.0256 -179.9983 179.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d,p) (6D, 7F) 41 41 41 1.00e+00 60 F 0.000000 6.000538 0.000000 8.831972 6.889993 0.000000 12.035803 8.953413 3.471538 0.000000 11.288849 9.325146 2.629402 2.194293 0.000000 3.756948 3.762367 5.887593 9.026551 8.501605 0.000000 5.589966 4.253418 3.604196 6.774240 6.226304 2.288807 0.000000 6.709333 6.596123 2.727707 6.183950 4.908038 4.175124 2.396037 0.000000 11.093765 8.514408 2.364723 1.239285 1.235993 8.143947 5.860068 5.021085 0.000000 4.494137 4.552179 4.734217 8.035380 7.301805 1.372762 1.336082 2.809649 7.061385 0.000000 2.431716 4.454519 7.193836 10.394299 9.776267 1.472108 3.656244 5.221064 9.482717 2.531983 0.000000 4.655138 2.436591 6.064624 8.845561 8.681658 1.473747 2.652242 4.967331 8.124012 2.442006 2.483640 0.000000 4.647732 5.993884 4.993605 8.450445 7.348681 2.517662 2.411483 2.461131 7.353086 1.459240 3.128454 3.820611 0.000000 5.845083 6.830619 4.092852 7.548616 6.201246 3.747698 2.733097 1.367945 6.378985 2.444599 4.505834 4.869093 1.432815 0.000000 1.421888 5.094458 7.421289 10.626840 9.901761 2.532209 4.184323 5.371440 9.685150 3.138479 1.538319 3.558344 3.440500 4.620586 0.000000 4.807326 1.424418 6.231721 8.727930 8.773390 2.527712 3.214459 5.503905 8.114258 3.309253 3.232210 1.535199 4.706116 5.595463 3.764804 0.000000 6.536145 5.409918 2.426700 5.804430 4.991248 3.535306 1.349055 1.317984 4.774512 2.313809 4.802058 3.996720 2.705849 2.266059 5.127022 4.439212 0.000000 4.252695 6.846608 6.346157 9.811791 8.603375 3.108732 3.742337 3.713821 8.690118 2.571445 3.115383 4.541865 1.416494 2.438997 3.387789 5.541167 4.112041 0.000000 6.490327 8.217443 4.930432 8.251659 6.611232 4.966834 4.149849 2.378868 7.029375 3.757781 5.486209 6.194770 2.464635 1.417426 5.445201 6.948201 3.556507 2.796100 0.000000 7.754911 5.572560 1.362525 4.427136 3.965831 4.644333 2.363236 2.388140 3.499810 3.608707 5.999578 4.717087 4.170200 3.619719 6.333222 4.897879 1.466484 5.574786 4.764153 0.000000 5.119913 8.203031 6.882962 10.326383 8.872552 4.484117 4.843248 4.167530 9.143886 3.817463 4.410070 5.914683 2.439658 2.803954 4.453487 6.880605 4.910719 1.382131 2.411440 6.343068 0.000000 6.184013 8.816099 6.276489 9.619055 7.970185 5.263055 5.012387 3.648043 8.398642 4.288528 5.452115 6.631437 2.833849 2.430321 5.378989 7.497036 4.692162 2.423811 1.377632 6.005998 1.409555 0.000000 8.241604 4.942382 2.248607 4.196025 4.441895 5.007872 2.941975 3.718877 3.611072 4.277900 6.410345 4.661919 5.162313 4.857542 6.839545 4.605453 2.597349 6.559473 6.084227 1.379447 7.476242 7.275811 0.000000 9.584826 6.113784 2.258480 2.865939 3.596160 6.415768 4.292443 4.573360 2.533486 5.623310 7.812741 6.057495 6.374211 5.853206 8.180510 5.917816 3.692319 7.779529 6.930875 2.242500 8.581869 8.212114 1.414625 0.000000 9.836571 7.130844 1.352895 2.260783 2.281263 6.792927 4.525071 4.057611 1.415791 5.775434 8.154132 6.716562 6.222974 5.417242 8.420124 6.715082 3.551922 7.602311 6.282977 2.168790 8.206127 7.627931 2.211595 1.371511 0.000000 2.692241 5.371690 7.693802 10.987793 10.236182 2.136563 4.223306 5.510723 10.025374 2.965233 1.093576 3.230854 3.168879 4.597606 2.178545 4.224039 5.268433 2.713849 5.389105 6.562360 3.907254 5.119493 7.086188 8.479577 8.730857 0.000000 2.620242 4.000483 7.889015 10.941181 10.504024 2.066622 4.305394 6.135790 10.108621 3.365056 1.091021 2.423829 4.162796 5.526653 2.133346 3.001661 5.560199 4.169499 6.558551 6.622384 5.456004 6.533386 6.834539 8.244072 8.738536 1.738423 0.000000 4.705081 2.661207 7.083028 9.812666 9.691920 2.083468 3.668385 5.919414 9.119901 3.276418 2.586921 1.093907 4.513576 5.691555 3.868718 2.157213 5.005460 4.976529 6.947579 5.739653 6.350556 7.227528 5.632710 7.006067 7.712648 3.147798 2.147863 0.000000 5.650051 2.697087 5.437002 8.088736 8.011052 2.091726 2.337501 4.658697 7.406105 2.550514 3.373551 1.090581 3.930639 4.770535 4.474825 2.155628 3.573250 4.823484 6.134336 4.099561 6.142972 6.712455 3.945240 5.307540 6.004863 3.967556 3.442064 1.768916 0.000000 2.028449 4.503925 7.218927 10.246438 9.681222 2.765422 4.122174 5.483816 9.377871 3.366104 2.161828 3.449523 3.948526 4.975769 1.094240 3.202359 5.076085 4.214102 5.925036 6.107022 5.302078 6.064455 6.465253 7.769276 8.103535 3.072357 2.459583 3.884968 4.388389 0.000000 2.088931 5.784615 6.955319 10.252487 9.332255 2.833587 4.011906 4.710513 9.239288 2.943831 2.189432 4.091060 2.830731 3.849428 1.096166 4.383077 4.709993 2.742434 4.519566 6.002671 3.636559 4.434608 6.706112 7.989183 8.052452 2.573770 3.060088 4.570977 4.843597 1.766780 0.000000 5.104927 2.097275 5.386425 7.857314 7.874011 2.781420 2.729172 4.844316 7.229186 3.115118 3.662032 2.165674 4.460129 5.113802 3.913132 1.096800 3.764454 5.484494 6.473573 4.105727 6.745815 7.173466 3.845098 5.119712 5.856766 4.676615 3.708940 3.063699 2.503074 3.239387 4.300973 0.000000 4.066355 2.022000 7.057787 9.627060 9.591378 2.800322 3.948681 6.091333 8.985104 3.759270 2.982956 2.174322 5.011961 6.011553 3.239299 1.094816 5.163451 5.651763 7.280227 5.756512 6.968715 7.690874 5.566824 6.866768 7.605715 4.031799 2.575173 2.500656 3.066640 2.553635 4.029574 1.773192 0.000000 3.648623 6.612936 7.140146 10.577733 9.501399 2.886113 4.154634 4.615976 9.499602 2.851590 2.504373 4.282053 2.175013 3.428341 2.996506 5.353444 4.798372 1.079041 3.873949 6.235308 2.115252 3.387796 7.072732 8.370748 8.337371 1.819350 3.462288 4.496523 4.717035 3.963158 2.646521 5.503253 5.346352 0.000000 7.463333 8.906644 4.689028 7.799452 5.981594 5.874452 4.735109 2.558527 6.560829 4.589753 6.489378 7.012398 3.431523 2.145760 6.393782 7.680236 3.867487 3.880402 1.084802 4.828563 3.408579 2.155502 6.201777 6.849059 6.012234 6.449419 7.551313 7.828964 6.859991 6.780418 5.445521 7.098968 8.069559 4.958275 0.000000 5.246239 8.917290 7.963072 11.401939 9.923525 5.164734 5.817866 5.251261 10.216938 4.702673 4.835372 6.598982 3.417385 3.888736 4.857594 7.603689 5.971715 2.136453 3.392666 7.410992 1.085075 2.166516 8.518952 9.646766 9.285268 4.150218 5.807799 6.897625 6.905395 5.813083 4.118456 7.568928 7.595228 2.422808 4.307666 0.000000 6.979710 9.898068 7.022649 10.251341 8.463011 6.333282 6.067216 4.516971 9.016368 5.373794 6.445371 7.711814 3.919300 3.415769 6.295182 8.571822 5.653694 3.403273 2.140509 6.898019 2.166525 1.085553 8.208017 9.061500 8.369785 6.048203 7.520888 8.286861 7.789661 7.002850 5.318682 8.233320 8.739045 4.273765 2.494498 2.494387 0.000000 7.819454 3.930077 3.284246 5.107148 5.514218 4.542291 2.830172 4.265220 4.639408 4.097015 5.930562 3.925614 5.223391 5.212865 6.460712 3.762981 2.992088 6.567296 6.545435 2.190986 7.630861 7.626065 1.078514 2.241875 3.263228 6.670617 6.204290 4.837747 3.209519 6.031368 6.498759 3.119478 4.777173 6.925047 6.817972 8.627199 8.621405 0.000000 0.967047 6.732766 9.127095 12.434062 11.551600 4.074492 5.914370 6.815453 11.437505 4.702925 2.707964 5.136996 4.595846 5.798866 1.949357 5.514143 6.790048 3.916264 6.274477 8.101846 4.616037 5.774279 8.701440 10.047389 10.209440 2.576807 3.054384 5.141795 6.067347 2.820043 2.268861 5.812021 4.870102 3.233909 7.279585 4.572533 6.490100 8.341712 0.000000 6.718309 0.967213 6.341452 8.207004 8.703208 4.030594 4.056466 6.359683 7.831738 4.602082 4.971490 2.666545 6.059941 6.754796 5.691697 1.947743 5.098593 7.037544 8.167598 5.055942 8.371033 8.876139 4.269261 5.370293 6.463323 5.838071 4.650602 3.029301 2.522649 5.144017 6.264413 2.294503 2.818219 6.907155 8.781557 9.151122 9.958388 3.209555 7.402583 0.000000 10.373202 6.376630 3.293386 2.802326 4.143457 7.200418 5.192572 5.647075 2.942022 6.528317 8.595256 6.668868 7.373330 6.913997 8.989950 6.404242 4.721548 8.775721 8.008115 3.294991 9.622269 9.283679 2.250797 1.078647 2.190853 9.304289 8.930746 7.558365 5.898595 8.509323 8.876666 5.652535 7.365012 9.316791 7.922751 10.680778 10.138852 2.744714 10.887110 5.565951 0.000000 0.3140541 0.1267288 0.0942570 1 -1214.36764212 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111 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 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.29D-14 1.00D-09 XBig12= 5.57D+02 1.47D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.29D-14 1.00D-09 XBig12= 1.16D+02 4.39D+00. 123 vectors produced by pass 2 Test12= 3.29D-14 1.00D-09 XBig12= 1.02D+00 1.02D-01. 123 vectors produced by pass 3 Test12= 3.29D-14 1.00D-09 XBig12= 5.63D-03 7.44D-03. 123 vectors produced by pass 4 Test12= 3.29D-14 1.00D-09 XBig12= 1.52D-05 2.77D-04. 98 vectors produced by pass 5 Test12= 3.29D-14 1.00D-09 XBig12= 1.84D-08 1.05D-05. 28 vectors produced by pass 6 Test12= 3.29D-14 1.00D-09 XBig12= 1.78D-11 3.01D-07. 3 vectors produced by pass 7 Test12= 3.29D-14 1.00D-09 XBig12= 1.65D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.19D-14 Solved reduced A of dimension 744 with 126 vectors. Isotropic polarizability for W= 0.000000 328.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT21379.900S 2021-11-12T01:17:44.000 -14.58519 -14.38072 -14.33430 -14.33301 -10.30400 -10.29012 -10.27838 -10.27501 -10.24015 -10.23887 -10.23224 -10.23074 -10.22990 -10.22038 -10.21997 -10.21694 -10.20713 -10.20495 -10.20179 -10.19843 -1.23329 -1.15282 -1.05650 -1.02525 -1.02050 -1.00317 -0.95844 -0.88915 -0.86002 -0.84488 -0.83056 -0.78429 -0.77100 -0.75486 -0.73162 -0.71933 -0.66999 -0.65374 -0.63980 -0.62961 -0.62553 -0.59845 -0.57913 -0.57099 -0.55098 -0.54844 -0.54064 -0.52552 -0.51562 -0.51481 -0.50993 -0.49065 -0.48320 -0.48103 -0.46375 -0.46115 -0.45465 -0.44842 -0.44182 -0.43960 -0.43106 -0.42813 -0.41979 -0.40936 -0.40195 -0.39706 -0.38220 -0.37284 -0.36981 -0.36001 -0.35735 -0.33385 -0.32765 -0.32239 -0.32048 -0.31142 -0.31067 -0.30160 -0.29561 -0.28713 -0.27769 -0.26164 -0.25981 -0.24705 -0.21905 -0.10478 -0.05636 -0.04285 0.00763 0.03133 0.05499 0.05857 0.06994 0.08792 0.09611 0.10645 0.11496 0.12126 0.12747 0.13492 0.13914 0.15295 0.16135 0.16644 0.16761 0.17262 0.18083 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1.24500 1.26996 1.28057 1.29242 1.29792 1.30166 1.30460 1.32028 1.32080 1.33327 1.34027 1.35226 1.37923 1.39237 1.39843 1.40282 1.40982 1.41978 1.44247 1.45057 1.45532 1.46381 1.47986 1.49971 1.51625 1.52632 1.54022 1.54589 1.56322 1.57298 1.58005 1.60045 1.60731 1.61181 1.62686 1.64363 1.65274 1.66245 1.70420 1.70674 1.72034 1.74784 1.75543 1.76072 1.78385 1.79021 1.79434 1.80030 1.81365 1.81953 1.82309 1.82837 1.83977 1.84422 1.84731 1.85294 1.86154 1.86946 1.88422 1.89993 1.90295 1.90409 1.91274 1.92414 1.92722 1.93549 1.94700 1.94982 1.96086 1.96724 1.98738 1.99053 2.00235 2.01014 2.02042 2.03168 2.03650 2.04870 2.05775 2.06972 2.08150 2.08550 2.10366 2.12510 2.13093 2.13637 2.16045 2.16697 2.17371 2.19374 2.20852 2.22993 2.23539 2.23894 2.24866 2.25719 2.26520 2.27909 2.28589 2.29682 2.30103 2.31783 2.32469 2.33924 2.34338 2.34752 2.35848 2.36449 2.37230 2.37335 2.38168 2.38919 2.39651 2.40593 2.41738 2.42918 2.44032 2.44922 2.45858 2.46686 2.47840 2.48722 2.50632 2.51602 2.53848 2.55340 2.56383 2.57556 2.58807 2.59861 2.60719 2.61288 2.61667 2.61909 2.64552 2.64935 2.65579 2.66619 2.67626 2.68121 2.69067 2.70325 2.71129 2.71815 2.72345 2.73279 2.74055 2.75278 2.76579 2.78100 2.79139 2.80230 2.81210 2.83600 2.84319 2.85514 2.85642 2.86067 2.86428 2.87375 2.87520 2.89340 2.91228 2.94500 2.97509 2.99877 3.00280 3.04415 3.06251 3.08695 3.09151 3.15877 3.20679 3.23328 3.23940 3.24910 3.26545 3.27386 3.33892 3.34449 3.34912 3.36929 3.37827 3.38381 3.41273 3.47048 3.47513 3.49862 3.50622 3.55746 3.56736 3.67791 3.71497 3.83024 3.84528 3.87585 3.90963 4.00905 4.05752 4.08639 4.12781 4.16688 4.17003 4.18450 4.29966 4.32059 4.33910 4.37109 4.39768 4.43273 4.44304 4.47098 4.54125 4.65446 4.70005 4.71998 4.78129 4.86925 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 O O O O O N 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 -0.562461 -0.569679 -0.462044 -0.435326 -0.431849 -0.508315 -0.603702 -0.592007 0.325739 0.519844 -0.095827 -0.072099 0.094432 0.239177 0.046410 0.052461 0.412617 -0.133867 -0.111892 0.334456 -0.103149 -0.092269 -0.132081 -0.085473 0.537276 0.136203 0.140247 0.124180 0.134785 0.124020 0.111707 0.112795 0.114094 0.110726 0.109992 0.116409 0.117715 0.151732 0.332854 0.330517 0.161648 -0.00000 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 O O O O O N N N N C C C C C C C C C C C C C C C C -0.229607 -0.239162 -0.462044 -0.435326 -0.431849 -0.508315 -0.603702 -0.592007 0.325739 0.519844 0.180623 0.186866 0.094432 0.239177 0.282138 0.279351 0.412617 -0.023141 -0.001900 0.334456 0.013260 0.025446 0.019651 0.076175 0.537276 -0.00000 460.740 -33.882 348.440 41.468 -101.784 176.581 519.075 -26.421 423.677 32.945 -127.909 217.053 -4.8608 -0.8120 0.0007 0.0008 0.0009 3.5010 21.7279 34.8184 41.7703 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4523 34.6684 41.7020 52.3036 56.9151 58.5693 74.5075 87.5928 106.1112 122.1077 135.6420 167.2308 174.7422 188.6510 202.7752 247.5340 255.0376 277.6046 302.4089 312.1042 323.6403 328.8507 334.2718 360.9997 394.4097 420.8105 450.1134 468.9930 505.4853 524.0831 535.6998 579.3268 594.6445 595.3067 610.3185 646.9442 660.9014 697.3837 742.1668 744.9625 752.7054 775.9212 788.2768 793.7076 810.1345 816.3857 839.6492 856.6486 886.2707 889.7145 925.7705 957.7974 969.8713 989.4733 1001.0260 1009.7069 1027.6137 1033.0114 1039.9852 1047.7254 1059.9373 1065.5192 1081.8063 1091.1510 1131.0378 1143.8199 1159.4563 1178.3747 1193.1756 1222.3836 1242.7070 1266.7258 1275.0759 1283.6720 1302.6427 1328.6457 1334.2415 1337.5503 1353.8026 1360.9131 1382.3750 1400.1447 1401.4003 1406.8424 1414.3967 1428.0593 1430.1755 1444.4358 1464.7887 1478.1662 1500.2818 1517.7894 1520.0133 1525.5628 1538.0674 1553.8762 1566.7737 1587.0726 1605.6078 1622.6925 1665.4673 3042.5010 3049.9163 3073.8997 3077.0595 3096.2960 3103.5922 3133.3615 3145.6173 3196.2348 3208.7489 3218.1565 3274.0867 3294.2994 3304.5655 3805.5506 3808.8598 6.9370 6.7331 7.1037 6.3329 6.7157 6.2718 6.7273 5.5350 2.3840 2.2777 4.4747 5.7728 5.6549 7.1846 5.5900 3.9661 4.9369 4.9218 2.0004 2.7103 2.4301 1.2109 4.9495 4.0294 4.1698 4.0773 4.1297 6.0468 6.6955 7.8740 3.7111 6.8102 4.7243 4.8616 5.7996 6.4653 5.7076 4.2929 7.6498 4.8550 5.1511 1.3591 1.2957 1.2027 3.3900 12.0242 1.4021 6.7682 2.1193 3.4030 1.3781 4.5750 1.3667 6.8943 5.9178 1.2982 3.2674 3.1211 1.2423 2.4474 2.4414 3.9605 2.6890 2.4266 2.2175 1.9981 1.5157 1.5156 1.2809 2.1435 1.8608 2.8029 2.6024 3.3276 2.7938 1.3980 1.3533 1.5432 1.2114 2.3936 8.1459 3.6869 1.2922 1.7519 2.2240 1.3426 1.4254 4.0798 1.6531 2.5303 1.3746 1.1035 1.3490 1.9782 3.0346 2.2845 5.5268 10.6063 7.1364 7.0340 5.9913 1.0597 1.0603 1.0644 1.0682 1.1039 1.1017 1.1004 1.1036 1.0871 1.0914 1.0971 1.0896 1.0944 1.1028 1.0665 1.0666 0.0019 0.0048 0.0073 0.0102 0.0128 0.0127 0.0220 0.0250 0.0158 0.0200 0.0485 0.0951 0.1017 0.1507 0.1354 0.1432 0.1892 0.2235 0.1078 0.1556 0.1500 0.0772 0.3258 0.3094 0.3822 0.4254 0.4930 0.7836 1.0080 1.2742 0.6275 1.3467 0.9842 1.0151 1.2728 1.5943 1.4689 1.2301 2.4826 1.5875 1.7195 0.4821 0.4744 0.4464 1.3109 4.7217 0.5824 2.9263 0.9808 1.5871 0.6959 2.4728 0.7574 3.9769 3.4938 0.7798 2.0329 1.9623 0.7917 1.5829 1.6160 2.6493 1.8541 1.7022 1.6713 1.5402 1.2005 1.2399 1.0744 1.8871 1.6931 2.6499 2.4929 3.2306 2.7931 1.4540 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