Gaussian 16 GINC-JIGEN STEFANO 1a_optimization_1 ES64L-G16RevC.02 1-Apr-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 377.3129609999998 0 3 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;25;26;27;28;14;15;16;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nC0C0C0C0C0C0C0C0C0C0C0C0C0N0P0S0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6088,2.7697,-2.3202;-3.5049,1.8958,-1.696;-3.0822,1.0493,-.6794;-1.7284,1.0371,-.2565;-.8429,1.9532,-.8813;-1.2775,2.796,-1.896;-1.2587,.1741,.8017;-2.0276,-.9242,1.4087;-2.7803,-1.8117,.6158;-3.4771,-2.8667,1.1994;-3.4343,-3.0625,2.5806;-2.6782,-2.1985,3.3755;-1.9772,-1.1448,2.7983;-.0069,.439,1.337;3.3298,-1.7248,.3397;3.5661,-3.0511,1.7722;4.6381,-.48,.2199;5.8838,-.8642,-.2948;6.9207,.0622,-.3594;6.7206,1.3683,.093;5.4841,1.7477,.6135;4.4403,.8251,.6824;3.0903,-2.431,-1.3172;2.5372,-3.7115,-1.4356;2.2389,-4.2263,-2.6954;2.4949,-3.468,-3.8383;3.0515,-2.1937,-3.7237;3.3477,-1.6718,-2.4664;6.0441,-1.8865,-.6486;3.472,1.1183,1.0931;7.8901,-.2364,-.7641;5.3283,2.7678,.9714;7.536,2.0934,.0406;2.3433,-4.3036,-.5379;3.7783,-.6713,-2.3859;1.8064,-5.2252,-2.7836;3.2553,-1.6003,-4.6175;2.2618,-3.8737,-4.8255;-2.7936,-1.691,-.4691;-1.3815,-.4779,3.4242;-4.049,-3.5493,.5662;-2.6335,-2.3476,4.4569;-3.9814,-3.8913,3.0358;-3.8115,.4026,-.1904;.2009,1.9991,-.5656;-4.5544,1.8816,-2.0001;-.5676,3.4842,-2.3614;-2.9483,3.4317,-3.1198; g16 /opt/share/sw/Gaussian/g16/l1.exe "/tmp/Gau-11261.inp" -scrdir="/tmp/" chk=30-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk mem=64GB nproc=16 #p opt freq uwb97xd scrf=(smd,solvent=dichloromethane) nosymm def2svp 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4//1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1a_optimization_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 45 46 47 48 12 12 12 12 12 12 12 12 12 12 12 12 12 14 31 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 30.9737634 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 6 48 3 46 4 44 5 7 6 45 47 8 14 9 13 10 39 11 41 12 43 13 42 40 30 16 17 23 18 22 19 29 20 31 21 33 22 32 30 24 28 25 34 26 36 27 38 28 37 35 1.3987 1.3975 1.0922 1.3887 1.0928 1.4185 1.0905 1.4191 1.4439 1.3888 1.0914 1.0927 1.4718 1.3871 1.4082 1.4079 1.3925 1.0917 1.3958 1.0926 1.3964 1.0924 1.391 1.0926 1.0915 3.5529 1.9665 1.8098 1.817 1.4015 1.3988 1.392 1.0936 1.3966 1.0921 1.3942 1.0925 1.3948 1.0921 1.0919 1.3999 1.4012 1.3932 1.0927 1.3953 1.0921 1.3952 1.0925 1.3932 1.092 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 7 16 16 17 15 15 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 15 15 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 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 26 26 26 27 27 27 28 28 28 30 6 48 48 3 46 46 4 44 44 5 7 7 6 45 45 5 47 47 8 14 14 9 13 13 10 39 39 11 41 41 12 43 43 13 42 42 12 40 40 30 17 23 23 18 22 22 19 29 29 20 31 31 21 33 33 22 32 32 21 30 30 24 28 28 25 34 34 26 36 36 27 38 38 28 37 37 27 35 35 22 119.1185 120.4163 120.4605 120.832 119.9507 119.2141 120.932 119.0889 119.9672 117.3043 122.2839 120.367 121.2112 119.7705 119.018 120.5624 120.0907 119.3468 125.3356 117.5364 117.0502 121.1509 120.3554 118.4356 120.5937 119.7659 119.6137 120.3782 119.4925 120.1249 119.5448 120.2292 120.2239 120.3572 120.0788 119.5639 120.6766 119.3265 119.9969 153.344 115.1666 114.7083 107.5925 118.5746 121.1752 120.191 119.7843 120.3569 119.8585 120.0393 119.7656 120.1951 120.1663 119.8803 119.9532 120.1403 120.1991 119.6605 119.6739 120.0189 120.3071 118.9937 120.8718 119.9242 119.9339 119.7535 120.3125 120.0417 119.7186 120.2396 120.1504 119.9462 119.9032 120.0721 120.231 119.6969 119.8767 120.5481 119.5751 147.4391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 D115 D116 D117 6 6 48 48 2 2 48 48 1 1 46 46 2 2 44 44 3 3 7 7 3 3 5 5 4 4 45 45 4 4 14 14 4 8 7 7 13 13 7 7 9 9 8 8 39 39 9 9 41 41 10 10 43 43 11 11 42 42 7 16 16 23 23 16 16 17 17 15 15 22 22 15 15 18 18 17 17 29 29 18 18 31 31 19 19 33 33 20 20 32 32 17 21 15 15 28 28 15 15 24 24 23 23 34 34 24 24 36 36 25 25 38 38 26 26 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 14 14 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 30 17 17 17 17 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 30 30 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 3 46 3 46 5 47 5 47 4 44 4 44 5 7 5 7 6 45 6 45 8 14 8 14 1 47 1 47 9 13 9 13 30 30 10 39 10 39 12 40 12 40 11 41 11 41 12 43 12 43 13 42 13 42 8 40 8 40 22 18 22 18 22 24 28 24 28 19 29 19 29 21 30 21 30 20 31 20 31 21 33 21 33 22 32 22 32 17 30 17 30 14 14 25 34 25 34 27 35 27 35 26 36 26 36 27 38 27 38 28 37 28 37 23 35 23 35 -0.8512 178.4992 179.9329 -0.7167 0.9098 -178.9959 -179.8747 0.2196 -0.6954 178.0465 179.9494 -1.3086 2.1075 179.6782 -176.6235 0.9472 -2.0528 178.1568 -179.6725 0.5371 10.5043 -166.1832 -171.9977 11.3149 0.5764 -179.5173 -179.6317 0.2747 43.1866 -139.6298 -140.1115 37.0722 -49.3243 133.7096 178.4207 0.306 1.1843 -176.9304 -178.6036 1.495 -1.3445 178.7541 -0.2774 -179.5141 177.8402 -1.3965 -0.4959 -179.9587 178.7359 -0.7268 0.3368 -179.6137 179.7995 -0.151 0.5976 -179.5016 -179.4516 0.4491 -51.8049 73.3612 -103.8453 -55.9459 126.8477 26.5973 -158.6755 156.1635 -29.1093 -178.0014 2.2011 -0.7666 179.4359 177.967 -2.1535 0.8054 -179.3151 0.2814 -179.7551 -179.92 0.0435 0.1616 -179.9645 -179.8017 0.0722 -0.1218 179.7373 -179.9956 -0.1366 -0.3609 179.76 179.7792 -0.0999 -19.6391 160.2396 174.5218 -5.5929 -0.2565 179.6288 -174.6407 5.28 0.0378 179.9585 0.1957 -179.9271 -179.6889 0.1882 0.084 179.906 -179.7925 0.0295 -0.3036 179.8077 179.8744 -0.0143 0.2417 -179.6798 -179.869 0.2095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 48 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 67 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00180 0.00328 0.00378 0.00685 0.01414 0.01475 0.01679 0.01780 0.01862 0.01872 0.01932 0.01975 0.02036 0.02061 0.02093 0.02102 0.02109 0.02116 0.02128 0.02135 0.02140 0.02149 0.02153 0.02155 0.02159 0.02160 0.02165 0.02169 0.02170 0.02172 0.02178 0.02183 0.02188 0.02202 0.02210 0.02255 0.02276 0.02428 0.02559 0.02600 0.02807 0.03205 0.03599 0.05078 0.06324 0.11878 0.15142 0.15717 0.15884 0.15896 0.15923 0.15971 0.15995 0.15998 0.16003 0.16003 0.16004 0.16006 0.16012 0.16020 0.16022 0.16044 0.16047 0.16105 0.16264 0.17577 0.19843 0.20711 0.21034 0.21776 0.21916 0.22000 0.22019 0.22025 0.22068 0.22384 0.22637 0.23355 0.23552 0.23747 0.23855 0.24976 0.25278 0.25289 0.26307 0.28658 0.34136 0.34409 0.34452 0.34498 0.34504 0.34511 0.34517 0.34528 0.34529 0.34531 0.34559 0.34568 0.34573 0.34575 0.34586 0.34645 0.34672 0.34756 0.34799 0.35296 0.35469 0.36552 0.37632 0.38838 0.40738 0.41677 0.42001 0.42293 0.42570 0.42704 0.42964 0.43880 0.44378 0.44859 0.44985 0.45364 0.45576 0.45889 0.46027 0.46249 0.46445 0.46491 0.46618 0.46854 0.46976 0.47141 0.47282 0.49279 0.55927 1.07558 2.33658 -7.27169631e-08 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 R47 R48 R49 R50 R51 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 A80 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 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2.06454 2.63822 2.06432 2.63555 2.06462 2.63564 2.06422 2.06681 2.64700 2.65119 2.63298 2.06439 2.63528 2.06423 2.63784 2.06440 2.63221 2.06422 2.06293 2.09373 2.09443 2.09503 2.09768 2.09671 2.08880 2.09409 2.09420 2.09488 2.08897 2.10663 2.08711 2.09596 2.08755 2.09962 2.09591 2.09733 2.08995 2.11175 2.07224 2.09905 2.10773 2.08717 2.08697 2.09489 2.09774 2.09042 2.09812 2.08780 2.09718 2.09365 2.09496 2.09457 2.09554 2.09809 2.08955 2.09717 2.08703 2.09897 2.52010 2.00875 2.00959 1.88911 2.11124 2.07972 2.09190 2.09237 2.09493 2.09589 2.09766 2.08835 2.09717 2.09509 2.09349 2.09459 2.09682 2.09827 2.08806 2.09233 2.09567 2.09519 2.08604 2.10910 2.08621 2.09655 2.08941 2.09720 2.09840 2.08659 2.09819 2.09132 2.09660 2.09526 2.09909 2.09740 2.08669 2.09474 2.10525 2.08320 2.85405 -0.00534 3.13647 3.13469 -0.00669 -0.00101 3.13867 -3.14103 -0.00136 0.00471 3.14008 -3.13710 -0.00173 0.00222 3.11065 -3.13314 -0.02471 -0.00855 -3.13847 -3.11735 0.03591 0.76836 -2.39164 -2.40636 0.71682 0.00795 -3.13173 3.13780 -0.00189 0.50169 -2.69509 -2.62121 0.46519 -2.07737 1.04596 3.08858 -0.03598 0.00217 -3.12238 -3.08416 0.06365 0.00290 -3.13248 -0.00607 -3.13399 3.11856 -0.00936 0.00488 -3.13661 3.13273 -0.00876 0.00021 -3.13813 -3.14149 0.00336 -0.00409 3.13124 3.13426 -0.01359 0.04180 0.52598 -2.58805 -1.75010 1.41906 0.33810 -2.86894 2.61372 -0.59333 -3.13256 0.00753 -0.01872 3.12137 3.13701 -0.00590 0.02267 -3.12024 0.00466 -3.13634 -3.13542 0.00676 0.00549 3.14070 -3.13670 -0.00149 -0.00151 3.13045 -3.13671 -0.00476 -0.01258 3.13033 3.13859 -0.00168 -0.69045 2.44982 3.08706 -0.06206 0.01005 -3.13906 -3.07872 0.06428 -0.00259 3.14041 -0.01285 3.13491 3.13630 0.00087 0.00809 -3.13536 -3.13971 0.00002 -0.00060 3.13808 -3.14033 -0.00165 -0.00212 3.13808 -3.14082 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.001787 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.338000e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 6 48 3 46 4 44 5 7 6 45 47 8 14 9 13 10 39 11 41 12 43 13 42 40 30 16 17 23 18 22 19 29 20 31 21 33 22 32 30 24 28 25 34 26 36 27 38 28 37 35 1.3958 1.3951 1.0925 1.3932 1.0923 1.4007 1.0923 1.4006 1.4995 1.3935 1.0921 1.0923 1.4963 1.2603 1.4002 1.4022 1.3934 1.0917 1.3947 1.0922 1.3955 1.0924 1.3923 1.0921 1.0921 2.3869 1.966 1.8224 1.8221 1.4016 1.402 1.3932 1.0925 1.3961 1.0924 1.3947 1.0925 1.3947 1.0923 1.0937 1.4007 1.4029 1.3933 1.0924 1.3945 1.0923 1.3959 1.0924 1.3929 1.0923 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 7 16 16 17 15 15 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 15 15 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 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 26 26 26 27 27 27 28 28 28 30 6 48 48 3 46 46 4 44 44 5 7 7 6 45 45 5 47 47 8 14 14 9 13 13 10 39 39 11 41 41 12 43 43 13 42 42 12 40 40 30 17 23 23 18 22 22 19 29 29 20 31 31 21 33 33 22 32 32 21 30 30 24 28 28 25 34 34 26 36 36 27 38 38 28 37 37 27 35 35 22 119.9619 120.0018 120.0362 120.1879 120.1328 119.6792 119.9827 119.9889 120.0275 119.6893 120.6976 119.586 120.089 119.6086 120.299 120.0869 120.1671 119.7459 120.9906 118.7268 120.2743 120.7642 119.5871 119.574 120.0297 120.1913 119.7718 120.2133 119.6218 120.1602 119.9572 120.0327 120.0101 120.0664 120.2116 119.7217 120.1583 119.579 120.2617 144.3307 115.0937 115.1404 108.2361 120.9678 119.1562 119.8573 119.8831 120.0307 120.0861 120.1875 119.6536 120.1588 120.0405 119.9474 120.0111 120.1376 120.2226 119.6375 119.8824 120.069 120.0486 119.5231 120.8406 119.5312 120.1226 119.7165 120.1595 120.2299 119.5517 120.2175 119.8239 120.1263 120.0497 120.2688 120.1726 119.5584 120.02 120.6203 119.3596 163.5604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 6 6 48 48 2 2 48 48 1 1 46 46 2 2 44 44 3 3 7 7 3 3 5 5 4 4 45 45 4 4 14 14 4 8 7 7 13 13 7 7 9 9 8 8 39 39 9 9 41 41 10 10 43 43 11 11 42 42 7 16 16 23 23 16 16 17 17 15 15 22 22 15 15 18 18 17 17 29 29 18 18 31 31 19 19 33 33 20 20 32 32 17 21 15 15 28 28 15 15 24 24 23 23 34 34 24 24 36 36 25 25 38 38 26 26 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 14 14 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 30 17 17 17 17 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 30 30 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 3 46 3 46 5 47 5 47 4 44 4 44 5 7 5 7 6 45 6 45 8 14 8 14 1 47 1 47 9 13 9 13 30 30 10 39 10 39 12 40 12 40 11 41 11 41 12 43 12 43 13 42 13 42 8 40 8 40 22 18 22 18 22 24 28 24 28 19 29 19 29 21 30 21 30 20 31 20 31 21 33 21 33 22 32 22 32 17 30 17 30 14 14 25 34 25 34 27 35 27 35 26 36 26 36 27 38 27 38 28 37 28 37 23 35 23 -0.3061 179.7062 179.6045 -0.3833 -0.058 179.8331 -179.9685 -0.0774 0.27 179.9132 -179.7423 -0.099 0.1278 178.2245 -179.5153 -1.4186 -0.4908 -179.8225 -178.6089 2.0594 44.0554 -136.9947 -137.8459 41.104 0.4566 -179.4349 179.7837 -0.1079 28.7154 -154.4416 -150.2183 26.6246 -118.995 59.9626 176.9704 -2.0516 0.1271 -178.8949 -176.7163 3.6388 0.1646 -179.4803 -0.3486 -179.5646 178.6775 -0.5385 0.2782 -179.7153 179.4899 -0.5036 0.0145 -179.7998 -179.992 0.1937 -0.2356 179.4069 179.5796 -0.7778 2.3715 30.1335 -148.2894 -100.274 81.3032 19.3696 -164.3752 149.7513 -33.9935 -179.4842 0.4303 -1.0723 178.8422 179.7404 -0.333 1.2997 -178.7737 0.2661 -179.6994 -179.6483 0.3862 0.3153 179.9494 -179.7194 -0.0853 -0.0864 179.3614 -179.7202 -0.2724 -0.7216 179.3518 179.8274 -0.0992 -39.5685 140.3579 176.8835 -3.5486 0.5788 -179.8533 -176.4084 3.6706 -0.1535 179.9255 -0.733 179.6175 179.701 0.0515 0.457 -179.647 -179.8959 0.0001 -0.0301 179.8023 -179.9261 -0.0938 -0.1199 179.8021 -179.9532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0308301288 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 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 0 0 0 0 377.3129609999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;25;26;27;28;14;15;16;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nC0C0C0C0C0C0C0C0C0C0C0C0C0N0P0S0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6088,2.7697,-2.3202;-3.5049,1.8958,-1.696;-3.0822,1.0493,-.6794;-1.7284,1.0371,-.2565;-.8429,1.9532,-.8813;-1.2775,2.796,-1.896;-1.2587,.1741,.8017;-2.0276,-.9242,1.4088;-2.7803,-1.8117,.6158;-3.4771,-2.8667,1.1994;-3.4343,-3.0625,2.5806;-2.6783,-2.1985,3.3755;-1.9772,-1.1448,2.7983;-.0068,.439,1.337;3.3298,-1.7248,.3397;3.5661,-3.0511,1.7722;4.6381,-.48,.2199;5.8838,-.8642,-.2948;6.9207,.0622,-.3594;6.7206,1.3683,.093;5.4841,1.7478,.6135;4.4403,.8251,.6824;3.0903,-2.431,-1.3172;2.5372,-3.7116,-1.4356;2.2389,-4.2263,-2.6954;2.4949,-3.468,-3.8383;3.0515,-2.1937,-3.7237;3.3477,-1.6718,-2.4664;6.0441,-1.8865,-.6486;3.472,1.1183,1.0931;7.8901,-.2364,-.7641;5.3283,2.7678,.9714;7.536,2.0934,.0406;2.3433,-4.3036,-.5379;3.7783,-.6713,-2.3859;1.8064,-5.2252,-2.7836;3.2553,-1.6003,-4.6175;2.2618,-3.8737,-4.8255;-2.7936,-1.691,-.4691;-1.3815,-.4779,3.4242;-4.049,-3.5493,.5662;-2.6335,-2.3476,4.4569;-3.9814,-3.8913,3.0359;-3.8115,.4026,-.1904;.2009,1.9991,-.5657;-4.5544,1.8816,-2.0001;-.5676,3.4842,-2.3614;-2.9483,3.4317,-3.1198; 0.000000 1.398680 0.000000 2.424039 1.388743 0.000000 2.834791 2.442479 1.418451 0.000000 2.419814 2.784490 2.423329 1.419089 0.000000 1.397520 2.410754 2.790701 2.446430 1.388774 0.000000 4.278489 3.774605 2.506929 1.443900 2.484024 3.761862 0.000000 5.280875 4.446828 3.060634 2.590201 3.863614 5.032268 1.471777 0.000000 5.444146 4.428920 3.155059 3.159593 4.491064 5.458784 2.508669 1.408206 0.000000 6.701460 5.573596 4.361267 4.518486 5.873642 6.817991 3.784971 2.432712 1.392494 0.000000 7.662526 6.548252 5.259200 5.269362 6.622558 7.682065 4.286492 2.815057 2.419288 1.395761 0.000000 7.558365 6.570146 5.210950 4.956075 6.223021 7.395662 3.777477 2.432146 2.788565 2.412501 1.396382 0.000000 6.474667 5.637186 4.257917 3.762222 4.942071 6.168945 2.498502 1.407868 2.419342 2.787689 2.418297 1.391023 0.000000 5.057440 4.853652 3.727813 2.420873 2.812990 4.197903 1.387068 2.438621 3.643875 4.794689 5.055152 4.271790 2.919935 0.000000 7.908364 7.997890 7.060364 5.793820 5.694727 6.830997 4.987397 5.521404 6.116940 6.955393 7.250172 6.748163 5.877575 4.100000 0.000000 9.421173 9.300511 8.186838 6.989987 7.177980 8.432319 5.884143 5.995445 6.568844 7.068892 7.046950 6.503038 5.951067 5.013584 1.966487 0.000000 8.338464 8.696190 7.921567 6.562029 6.097081 7.085407 5.961454 6.785450 7.547336 8.515411 8.798083 8.151092 7.131102 4.864999 1.809786 3.188930 0.000000 9.456798 9.885766 9.175986 7.846055 7.316392 8.200249 7.300366 8.092911 8.763116 9.688568 9.996343 9.410592 8.452253 6.249823 2.768696 3.798194 1.401456 0.000000 10.098860 10.669702 10.056645 8.704453 8.007612 8.777532 8.262194 9.174522 9.928333 10.914357 11.208672 10.545168 9.518457 7.142199 4.071435 5.048736 2.416593 1.392021 0.000000 9.737808 10.394211 9.838387 8.462658 7.648364 8.364413 8.099235 9.138802 10.032561 11.097405 11.355286 10.575221 9.449129 6.904321 4.596239 5.683453 2.787344 2.415537 1.396647 0.000000 8.668647 9.282100 8.691439 7.299392 6.504380 7.287991 6.926540 8.012312 8.998296 10.096493 10.322113 9.477632 8.295246 5.690928 4.095641 5.296243 2.415299 2.794091 2.418973 1.394205 0.000000 7.904847 8.362380 7.648098 6.243299 5.624031 6.574589 5.737327 6.739559 7.687275 8.751132 8.984809 8.189585 7.038628 4.511636 2.802269 4.120330 1.398762 2.427391 2.796386 2.417041 1.394784 0.000000 7.780231 7.896908 7.114718 6.030882 5.905995 6.836149 5.494547 5.991159 6.211538 7.046549 7.626434 7.439867 6.653664 4.987366 1.816952 3.186756 2.926497 3.362090 4.669650 5.440806 5.188392 4.052540 0.000000 8.322866 8.247286 7.403779 6.491115 6.619808 7.557214 5.874777 6.057809 6.007728 6.620341 7.225669 7.255120 6.700301 5.602374 2.779756 3.432882 4.194873 4.539645 5.883440 6.755925 6.533513 5.356228 1.399947 0.000000 8.519655 8.454045 7.759581 7.027826 7.139657 7.894048 6.620175 6.778718 6.479667 7.049178 7.834316 8.071316 7.579718 6.562674 4.081560 4.806427 5.318743 5.509216 6.765164 7.691563 7.561000 6.463147 2.418136 1.393204 0.000000 8.201264 8.328148 7.841516 7.138682 7.019555 7.565739 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0.000000 1.395776 0.000000 2.417631 1.393227 0.000000 2.795090 2.419433 1.400735 0.000000 2.416027 2.790728 2.422245 1.400629 0.000000 1.395056 2.416468 2.793078 2.420883 1.393511 0.000000 4.294212 3.797754 2.520904 1.499469 2.506796 3.789579 0.000000 5.241113 4.483035 3.128190 2.607255 3.770334 4.951056 1.496291 0.000000 5.211985 4.405311 3.237449 3.048724 4.137174 5.099327 2.518449 1.400159 0.000000 6.471080 5.573477 4.465674 4.429460 5.524583 6.448428 3.794966 2.419621 1.393359 0.000000 7.547677 6.594427 5.364269 5.245130 6.410225 7.466226 4.291028 2.795920 2.417109 1.394686 0.000000 7.571448 6.649925 5.302399 5.005209 6.183747 7.369627 3.786574 2.422019 2.792723 2.415870 1.395521 0.000000 6.529710 5.706866 4.318647 3.838301 4.985616 6.225917 2.505334 1.402151 2.421646 2.789523 2.415152 1.392324 0.000000 5.008138 4.716400 3.545881 2.377697 2.915161 4.266104 1.260324 2.393476 3.607727 4.768906 5.025385 4.243316 2.876358 0.000000 8.315407 8.001040 6.749070 5.664334 6.106317 7.467489 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7.250865 6.259174 4.452856 4.093019 5.556451 2.420594 2.794815 2.417367 1.394676 0.000000 7.897712 7.932213 6.869052 5.544776 5.497281 6.783442 4.480092 5.026172 6.049605 6.845192 6.769993 5.876557 4.928432 3.449839 2.788581 4.419116 1.402000 2.426276 2.793834 2.417358 1.394716 0.000000 7.366793 7.138209 6.016509 4.966678 5.297472 6.542817 3.920418 3.517874 3.740443 4.090818 4.223110 4.026545 3.674774 3.920887 1.822099 3.198313 2.952849 3.857069 5.044751 5.473025 4.887648 3.648645 0.000000 7.871593 7.525025 6.434497 5.607643 6.073434 7.216160 4.665466 3.887334 3.651557 3.562669 3.710584 3.939761 4.025304 4.958583 2.792394 3.430251 4.198671 4.922208 6.182743 6.762263 6.264287 5.024820 1.400728 0.000000 7.515499 7.239349 6.330004 5.635957 5.995695 6.945142 5.026423 4.304724 3.656120 3.564876 4.139243 4.718918 4.794046 5.551719 4.095027 4.805066 5.324321 6.026217 7.187649 7.692303 7.166355 6.001772 2.421207 1.393312 0.000000 6.570337 6.507666 5.778478 5.022016 5.111724 5.920014 4.723805 4.374802 3.734340 4.078585 4.944804 5.443320 5.196760 5.276039 4.618903 5.740755 5.503720 6.263728 7.249224 7.554281 6.949549 5.914978 2.798426 2.417133 1.394529 0.000000 5.948969 6.048437 5.301657 4.287993 4.154248 5.071303 3.984764 4.044332 3.812931 4.539533 5.334734 5.502789 4.926721 4.313227 4.107668 5.607524 4.628337 5.472120 6.312969 6.431919 5.744562 4.805046 2.421530 2.790270 2.414422 1.395884 0.000000 6.394546 6.391640 5.431190 4.254266 4.265591 5.436049 3.523486 3.605171 3.817655 4.547877 5.019835 4.860975 4.191134 3.519523 2.812349 4.488794 3.266753 4.219651 5.131957 5.276136 4.562584 3.503969 1.402950 2.422302 2.791547 2.418427 1.392905 0.000000 10.593572 10.531838 9.386688 8.149771 8.234388 9.521017 6.948608 6.852082 7.490358 7.742838 7.390737 6.743048 6.454278 6.271405 2.951294 3.050011 2.165846 1.092508 2.158811 3.408218 3.887300 3.417019 3.954040 4.758981 5.894598 6.325887 5.750336 4.574146 0.000000 6.974418 6.941177 5.859306 4.561583 4.613489 5.931797 3.489084 4.175996 5.296723 6.207038 6.200597 5.279254 4.171852 2.386927 2.910216 4.705904 2.167576 3.418336 3.887501 3.408529 2.160808 1.093710 3.585668 4.947291 5.851080 5.697910 4.568269 3.329884 4.321698 0.000000 11.439638 11.615520 10.601671 9.251408 9.032371 10.207200 8.220751 8.513979 9.298865 9.795474 9.563673 8.803893 8.250480 7.303213 4.967320 5.432587 3.407745 2.154093 1.092390 2.162122 3.408283 3.886218 5.869017 6.895693 7.876374 7.980460 7.118839 6.007832 2.481312 4.979872 0.000000 8.209515 8.502956 7.663222 6.329811 5.928248 6.986862 5.616742 6.560761 7.647112 8.635828 8.679718 7.743885 6.624482 4.447142 4.943731 6.507266 3.409124 3.887130 3.408871 2.161485 1.092337 2.155275 5.627499 7.026331 7.843053 7.492054 6.203570 5.125091 4.979597 2.482549 4.312606 0.000000 10.416804 10.755854 9.888557 8.513302 8.080693 9.127529 7.699339 8.403191 9.366788 10.166457 10.095684 9.211835 8.322997 6.604405 5.708237 6.788806 3.886066 3.406853 2.160001 1.092550 2.159409 3.407214 6.519267 7.807520 8.686952 8.472054 7.308221 6.228388 4.308678 4.309938 2.490313 2.490978 0.000000 8.751802 8.288574 7.129886 6.386434 6.985769 8.162169 5.319739 4.342076 4.134753 3.718847 3.500090 3.738072 4.155899 5.581740 2.911631 2.880511 4.513934 5.120922 6.466950 7.187739 6.775825 5.506624 2.161594 1.092425 2.159661 3.407661 3.882695 3.412214 4.775467 5.487662 7.110554 7.606269 8.254702 0.000000 6.241176 6.366034 5.439719 4.121155 3.930564 5.138667 3.414142 3.888603 4.394686 5.299855 5.716689 5.339500 4.447059 3.075315 2.960846 4.833694 2.840768 3.857863 4.554226 4.458532 3.628214 2.700127 2.172596 3.417184 3.883135 3.402770 2.150108 1.091663 4.454631 2.516105 5.500938 4.094175 5.361000 4.321375 0.000000 8.177934 7.824157 6.962704 6.432556 6.867936 7.735215 5.877468 4.994064 4.140818 3.719242 4.267193 5.095143 5.416091 6.502273 4.944881 5.332713 6.283318 6.911180 8.110345 8.697467 8.217582 7.038085 3.408331 2.153101 1.092345 2.161306 3.406679 3.883883 6.659987 6.893595 8.740011 8.918161 9.696658 2.480917 4.975478 0.000000 5.405612 5.742002 5.208898 4.183373 3.714692 4.430528 4.218445 4.590427 4.387329 5.286762 6.200754 6.347170 5.626211 4.524960 4.964426 6.585508 5.207407 6.032500 6.685281 6.622707 5.895345 5.142767 3.409264 3.882606 3.406157 2.162043 1.092341 2.152803 6.431052 4.864522 7.490215 6.198160 7.392364 4.975029 2.466999 4.311786 0.000000 6.563803 6.575707 6.045218 5.448428 5.442630 6.021883 5.410643 5.102029 4.263783 4.566167 5.593646 6.254706 6.043981 6.078706 5.711139 6.788278 6.554414 7.279471 8.208371 8.479182 7.878432 6.906176 3.890859 3.407247 2.160408 1.092432 2.160811 3.407739 7.333758 6.660980 8.907814 8.362109 9.351345 4.309793 4.301649 2.492589 2.491940 0.000000 4.440001 3.750303 2.814826 2.725597 3.624153 4.385782 2.736267 2.165524 1.091660 2.154934 3.404270 3.884243 3.413819 3.914913 5.335282 6.609643 6.484539 7.714632 8.728562 8.693879 7.634873 6.446513 4.151800 4.071414 3.738737 3.451812 3.535975 3.893655 8.018475 5.685057 9.694621 7.878432 9.640879 4.733577 4.456153 4.216331 3.892475 3.753524 0.000000 6.861735 6.107635 4.723645 4.124441 5.180014 6.467604 2.703898 2.161151 3.409857 3.881613 3.406810 2.159612 1.092129 2.614248 3.470602 4.475594 4.527481 5.834097 6.836797 6.783749 5.703731 4.443582 4.066648 4.677902 5.594926 5.945582 5.475744 4.541911 6.233539 3.661054 7.843834 6.012098 7.762561 4.789115 4.560756 6.301281 6.113051 6.851684 4.314688 0.000000 6.768216 5.892793 4.969515 5.075560 6.078513 6.848226 4.669904 3.407344 2.153744 1.092163 2.160687 3.407053 3.881661 5.711676 5.776050 6.339705 7.364769 8.440741 9.672463 9.952456 9.067461 7.736946 4.709251 3.936938 3.586630 4.092157 4.831151 5.106298 8.441121 7.140133 10.534666 9.526389 10.991944 4.082767 5.959042 3.456153 5.537313 4.345133 2.475263 4.973759 0.000000 8.565264 7.627555 6.265854 5.953702 7.121724 8.343046 4.657469 3.410144 3.884817 3.407224 2.161938 1.092108 2.153839 4.916547 4.093948 4.036616 5.698935 6.743255 7.987165 8.320809 7.502914 6.156502 4.613074 4.536956 5.473572 6.322227 6.374631 5.600410 6.742954 5.655624 8.839519 8.044389 9.373711 4.118441 6.024534 5.798681 7.260147 7.177844 4.976307 2.484195 4.311424 0.000000 8.528875 7.541685 6.359777 6.312892 7.472384 8.496611 5.383314 3.888357 3.406644 2.159557 1.092438 2.160066 3.404911 6.093496 5.246710 5.145887 7.035553 8.016228 9.349717 9.796177 9.017578 7.622880 4.919652 4.180673 4.562867 5.546003 6.117244 5.848118 7.864500 7.134236 10.154058 9.601760 10.880579 3.729038 6.616377 4.450878 7.033548 6.129711 4.304586 4.308979 2.490183 2.491453 0.000000 3.407117 2.157648 1.092282 2.164811 3.413392 3.885354 2.734638 2.878909 2.946153 3.969397 4.744047 4.705472 3.879248 3.824257 6.770368 8.153642 7.662574 9.041793 9.885773 9.532939 8.246186 7.204729 6.156332 6.444019 6.416720 6.085814 5.772993 5.810268 9.560950 6.185304 10.949668 8.176516 10.378483 6.997233 5.925492 6.953009 5.860746 6.399318 2.787123 4.351732 4.505061 5.627152 5.684668 0.000000 3.407729 3.882831 3.410430 2.160093 1.092118 2.161066 2.704174 4.013431 4.517338 5.871698 6.656640 6.329477 5.101134 2.708775 5.568087 7.497263 5.480799 6.646194 7.047987 6.418218 5.215441 4.651270 4.825385 5.772866 5.802845 4.895413 3.727295 3.677569 7.423354 3.869647 8.056478 4.984073 7.057309 6.720455 3.137470 6.769406 3.241518 5.336420 4.118895 5.188845 6.479251 7.208031 7.718307 4.313472 0.000000 2.161491 1.092302 2.154356 3.407904 3.883019 3.407458 4.673340 5.161034 4.955151 5.960778 6.976374 7.127067 6.309835 5.643396 8.872191 10.399668 9.556142 10.897076 11.595209 11.089936 9.786651 8.941041 8.010508 8.283556 7.945374 7.278683 6.958317 7.347019 11.490620 7.932720 12.650198 9.542323 11.816478 8.986234 7.388558 8.426316 6.689306 7.270568 4.322780 6.754095 6.174180 8.082355 7.844340 2.480033 4.975122 0.000000 2.161182 3.407776 3.885338 3.409351 2.155298 1.092270 4.660976 5.873257 6.023796 7.365315 8.396081 8.292684 7.130897 4.963546 7.997368 9.897653 7.921081 9.015097 9.301626 8.569651 7.423443 7.055372 7.041729 7.773471 7.456811 6.314704 5.382981 5.811165 9.789228 6.304610 10.255299 7.012641 9.048292 8.773304 5.419199 8.272876 4.570863 6.350593 5.279334 7.327551 7.731484 9.256691 9.423492 4.977617 2.486438 4.311575 0.000000 1.092465 2.160230 3.406960 3.887549 3.406039 2.159949 5.386664 6.307692 6.194854 7.402134 8.526518 8.612424 7.601618 6.077020 9.373898 11.135582 9.666848 10.891815 11.357212 10.696355 9.458574 8.887874 8.370624 8.837744 8.387632 7.375376 6.801397 7.350468 11.591690 7.986284 12.361902 9.074759 11.263425 9.736697 7.195735 9.002502 6.166606 7.247444 5.360946 7.942737 7.606174 9.613446 9.476862 4.307791 4.310287 2.490390 2.490780 0.000000 0.2210678 0.1230153 0.0993032 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 514 515 515 515 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 48 MxSgA2= 48. 1 2.0658 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 C C C C C C C C C C C C C N P S 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 H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 14 31 33 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.00759 0.00901 -0.00600 0.07297 -0.00180 0.00706 -0.08559 0.07143 -0.00467 0.00544 -0.00357 0.00246 -0.00745 0.32941 0.39188 0.06684 0.03733 0.01516 0.00606 -0.00018 -0.00036 0.00461 0.02207 0.00766 -0.00650 0.00937 -0.00630 0.00910 0.00010 0.00002 0.00041 -0.00005 0.00002 -0.00065 -0.00059 0.00042 0.00043 -0.00076 0.00051 0.00045 -0.00012 -0.00014 0.00030 0.00080 0.00107 -0.00026 -0.00026 0.00070 -4.26818 5.06370 -3.37464 41.01684 -1.01241 3.96802 -48.11027 40.15054 -2.62551 3.05734 -2.00829 1.38242 -4.18848 53.21676 354.86728 11.47810 20.98578 8.52139 3.40738 -0.09952 -0.20291 2.59303 12.40592 4.30391 -3.65641 5.26436 -3.54243 5.11505 0.23358 0.03682 0.91090 -0.11246 0.03590 -1.45736 -1.31151 0.93370 0.97135 -1.69264 1.14901 1.01359 -0.26925 -0.31686 0.67442 1.77881 2.39332 -0.59069 -0.57606 1.56450 -1.52299 1.80686 -1.20416 14.63583 -0.36125 1.41589 -17.16694 14.32671 -0.93685 1.09094 -0.71661 0.49328 -1.49455 18.98906 126.62547 4.09567 7.48825 3.04064 1.21584 -0.03551 -0.07240 0.92526 4.42674 1.53574 -1.30470 1.87845 -1.26403 1.82518 0.08335 0.01314 0.32503 -0.04013 0.01281 -0.52002 -0.46798 0.33317 0.34660 -0.60398 0.41000 0.36167 -0.09607 -0.11306 0.24065 0.63472 0.85400 -0.21077 -0.20555 0.55825 -1.42371 1.68907 -1.12566 13.68175 -0.33770 1.32359 -16.04786 13.39278 -0.87577 1.01982 -0.66989 0.46113 -1.39713 17.75120 118.37098 3.82868 7.00010 2.84243 1.13658 -0.03320 -0.06768 0.86494 4.13817 1.43563 -1.21965 1.75600 -1.18163 1.70620 0.07791 0.01228 0.30384 -0.03751 0.01197 -0.48612 -0.43747 0.31145 0.32401 -0.56460 0.38327 0.33810 -0.08981 -0.10569 0.22496 0.59335 0.79833 -0.19703 -0.19215 0.52186 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 0.021907 -0.008846 0.031492 -0.022462 0.021168 -0.011539 0.085285 0.039490 -0.021813 0.005827 -0.009855 0.007052 0.005218 -1.138407 0.735937 1.125823 0.033796 0.016501 0.003947 0.002130 0.000979 0.005246 -0.050858 0.044366 -0.021525 0.039884 -0.023041 0.036710 0.004071 0.002950 0.002103 0.000781 0.000840 -0.002925 -0.002265 -0.001753 -0.001345 -0.000981 0.002322 -0.000883 0.001233 0.000318 0.000382 0.004506 -0.012372 0.002036 -0.002041 0.002394 -0.011750 0.005434 -0.018780 -0.006992 -0.021012 0.005870 -0.036108 0.000784 0.012526 0.003719 0.000636 -0.000939 -0.012465 0.928049 -0.108159 -0.269268 -0.007873 -0.009970 -0.000294 0.001055 0.000978 0.002946 0.001421 -0.019352 0.005642 -0.015499 0.006011 -0.014691 -0.002283 0.004405 -0.000942 0.000896 0.000069 0.002193 0.000582 -0.000255 -0.000572 -0.002610 -0.000299 -0.006005 0.000127 -0.000981 -0.000640 -0.003009 0.002130 -0.001337 0.001094 -0.000964 -0.010157 0.003412 -0.012712 0.029453 -0.000156 0.005669 -0.049177 -0.040274 0.009287 -0.009546 0.009220 -0.006113 0.007247 0.210358 -0.627777 -0.856555 -0.025923 -0.006532 -0.003653 -0.003185 -0.001957 -0.008192 0.049437 -0.025014 0.015883 -0.024385 0.017030 -0.022020 -0.001788 -0.007355 -0.001161 -0.001677 -0.000909 0.000731 0.001684 0.002008 0.001918 0.003591 -0.002023 0.006888 -0.001360 0.000663 0.000258 -0.001497 0.010242 -0.000699 0.000947 -0.001429 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 0.010415 -0.008101 0.002150 -0.026598 0.009081 -0.007333 0.088132 0.029940 0.018911 -0.007449 0.017019 -0.006449 0.026544 0.060826 -0.900757 -1.177388 0.033125 0.000048 0.005699 0.002168 0.002099 0.007205 0.016079 -0.020298 0.014113 -0.030245 0.014518 -0.032222 -0.001415 0.004568 0.000547 0.001927 0.001017 0.000857 0.000942 0.000096 0.000447 -0.000740 0.003013 0.004483 0.001408 0.000796 0.000717 -0.001915 -0.001017 -0.000935 -0.000063 0.001011 0.012987 -0.002137 0.011786 0.024835 0.024488 -0.004239 0.108139 -0.021554 0.000694 -0.000913 0.002852 -0.004485 -0.005821 -0.384855 -0.270532 -0.458789 -0.007581 -0.014633 -0.002308 -0.001360 -0.000029 0.000073 -0.002021 -0.000609 0.003246 -0.003744 0.001726 0.004918 -0.003747 -0.000206 -0.001100 0.000003 -0.000313 0.000341 -0.003199 0.000433 -0.000012 0.001544 0.002428 -0.014068 0.000905 -0.002007 0.000104 0.004262 -0.001079 0.001758 -0.000332 -0.000072 -0.036138 0.016563 -0.037882 0.005401 -0.042777 0.013054 -0.124566 -0.013496 0.005447 0.000884 -0.002827 -0.000131 -0.002832 -1.233639 0.187251 0.293515 -0.005134 0.000483 -0.001832 0.000390 -0.000009 0.002109 0.027810 0.003644 0.001445 0.004126 0.002031 -0.002663 0.000499 0.002833 -0.000215 0.000142 -0.000100 0.001168 -0.001378 0.001235 0.001361 0.003336 0.002459 -0.006114 0.000939 -0.001680 0.000326 0.000108 -0.020590 0.000600 -0.002406 0.000421 -0.2216 0.693 0.686 0.6465 0.6311 -0.4286 0.73 -0.3486 0.5879 -0.0509 0.0235 0.0274 -6.824 3.149 3.676 -2.435 1.123 1.312 -2.276 1.05 1.226 1 C 13 0.6181 0.6229 -0.4795 0.7517 -0.2899 0.5924 -0.23 0.7266 0.6474 -0.0154 -0.0074 0.0228 -2.06 -0.994 3.054 -0.735 -0.355 1.09 -0.687 -0.331 1.019 2 C 13 -0.1111 0.7232 0.6817 0.4524 0.6475 -0.6132 0.8848 -0.2403 0.3991 -0.0548 0.0186 0.0362 -7.356 2.495 4.861 -2.625 0.89 1.735 -2.454 0.832 1.621 3 C 13 0.7944 0.5353 -0.287 -0.4451 0.8346 0.3247 0.4133 -0.1302 0.9012 -0.0494 0.0093 0.0401 -6.623 1.247 5.376 -2.363 0.445 1.918 -2.209 0.416 1.793 4 C 13 -0.2679 0.7331 0.6252 0.7506 0.5656 -0.3415 0.604 -0.3777 0.7018 -0.0608 0.0169 0.0439 -8.16 2.264 5.897 -2.912 0.808 2.104 -2.722 0.755 1.967 5 C 13 0.9294 0.3665 -0.0424 0.275 -0.6116 0.7418 -0.2459 0.7012 0.6693 -0.0142 -0.0067 0.0209 -1.91 -0.894 2.805 -0.682 -0.319 1.001 -0.637 -0.298 0.936 6 C 13 -0.4051 0.6193 0.6726 0.126 0.7664 -0.6299 0.9056 0.1704 0.3885 -0.229 0.0808 0.1483 -30.732 10.837 19.895 -10.966 3.867 7.099 -10.251 3.615 6.636 7 C 13 0.188 0.1572 0.9695 -0.4918 0.8695 -0.0457 0.8502 0.4682 -0.2408 -0.0466 -0.0154 0.0621 -6.259 -2.072 8.331 -2.233 -0.739 2.973 -2.088 -0.691 2.779 8 C 13 0.912 -0.4083 0.0403 -0.1818 -0.3142 0.9318 0.3678 0.8571 0.3608 -0.0302 0.0073 0.0229 -4.059 0.982 3.078 -1.448 0.35 1.098 -1.354 0.327 1.027 9 C 13 0.037 -0.0455 0.9983 0.6563 0.7544 0.01 0.7536 -0.6548 -0.0578 -0.0096 -0.0027 0.0124 -1.291 -0.369 1.66 -0.461 -0.132 0.592 -0.431 -0.123 0.554 10 C 13 0.7973 -0.591 -0.1228 0.1921 0.0556 0.9798 0.5722 0.8047 -0.1579 -0.0229 0.0096 0.0133 -3.074 1.291 1.784 -1.097 0.461 0.636 -1.026 0.431 0.595 11 C 13 0.3991 0.3647 0.8413 0.297 0.8166 -0.4949 0.8675 -0.4474 -0.2176 -0.0083 -0.0032 0.0115 -1.113 -0.43 1.544 -0.397 -0.153 0.551 -0.371 -0.143 0.515 12 C 13 -0.5872 0.8089 -0.029 0.239 0.2075 0.9486 0.7733 0.5501 -0.3152 -0.0316 0.0052 0.0265 -4.245 0.692 3.552 -1.515 0.247 1.268 -1.416 0.231 1.185 13 C 13 0.9016 0.191 0.388 -0.4223 0.582 0.6949 0.0931 0.7904 -0.6054 -1.2911 -0.589 1.8801 -49.797 -22.716 72.512 -17.769 -8.106 25.874 -16.61 -7.577 24.188 14 N 14 -0.2711 -0.645 0.7144 0.4839 0.5503 0.6805 0.8321 -0.5302 -0.1629 -0.6942 -0.6687 1.3629 -150.069 -144.572 294.64 -53.548 -51.587 105.135 -50.058 -48.224 98.281 15 P 31 -0.133 -0.5574 0.8196 0.5072 0.6721 0.5394 0.8515 -0.4874 -0.1933 -0.9817 -0.9222 1.904 -40.25 -37.811 78.061 -14.362 -13.492 27.854 -13.426 -12.612 26.038 16 S 33 -0.1716 0.5104 0.8426 -0.4641 0.7126 -0.5261 0.869 0.4814 -0.1146 -0.0275 -0.0257 0.0531 -3.689 -3.443 7.132 -1.316 -1.229 2.545 -1.23 -1.148 2.379 17 C 13 0.4331 -0.1213 0.8932 0.0575 0.9926 0.107 0.8995 -0.005 -0.4368 -0.0137 -0.0099 0.0236 -1.837 -1.33 3.168 -0.656 -0.475 1.13 -0.613 -0.444 1.057 18 C 13 -0.1934 0.6006 0.7758 0.5727 -0.5729 0.5864 0.7966 0.5577 -0.2332 -0.0045 -0.0041 0.0086 -0.603 -0.552 1.156 -0.215 -0.197 0.412 -0.201 -0.184 0.386 19 C 13 0.2955 -0.2109 0.9318 -0.5219 0.7813 0.3423 0.8002 0.5875 -0.1208 -0.0037 -2.0E-4 0.0039 -0.497 -0.03 0.527 -0.177 -0.011 0.188 -0.166 -0.01 0.176 20 C 13 0.0159 -0.0083 0.9998 -0.7068 0.7072 0.0171 0.7072 0.707 -0.0054 -0.002 -0.0011 0.0031 -0.263 -0.15 0.413 -0.094 -0.054 0.147 -0.088 -0.05 0.138 21 C 13 0.1238 -0.2498 0.9604 -0.6454 0.7149 0.2691 0.7537 0.6531 0.0727 -0.0087 -0.0028 0.0115 -1.172 -0.371 1.543 -0.418 -0.132 0.55 -0.391 -0.124 0.515 22 C 13 0.9451 -0.311 0.0998 0.3237 0.8505 -0.4147 0.0441 0.4242 0.9045 -0.0564 -0.006 0.0624 -7.563 -0.808 8.371 -2.699 -0.288 2.987 -2.523 -0.269 2.792 23 C 13 -0.1875 -0.6939 0.6952 0.2099 0.6631 0.7185 0.9596 -0.2807 -0.0213 -0.0285 -0.0218 0.0503 -3.823 -2.929 6.752 -1.364 -1.045 2.409 -1.275 -0.977 2.252 24 C 13 0.9202 -0.3875 -0.0557 0.3302 0.8448 -0.4211 0.2103 0.3691 0.9053 -0.0277 0.0104 0.0172 -3.712 1.401 2.311 -1.325 0.5 0.825 -1.238 0.467 0.771 25 C 13 0.3456 0.8466 -0.4047 0.2186 0.3468 0.9121 0.9126 -0.4037 -0.0652 -0.0298 -0.0237 0.0535 -4.001 -3.182 7.183 -1.428 -1.135 2.563 -1.335 -1.061 2.396 26 C 13 0.9242 -0.3815 -0.0178 0.3458 0.8557 -0.385 0.1621 0.3497 0.9227 -0.0291 0.011 0.0181 -3.901 1.471 2.429 -1.392 0.525 0.867 -1.301 0.491 0.81 27 C 13 0.4315 0.9015 0.034 -0.082 0.0016 0.9966 0.8984 -0.4329 0.0746 -0.0302 -0.0224 0.0526 -4.055 -3.01 7.064 -1.447 -1.074 2.521 -1.352 -1.004 2.356 28 C 13 0.4543 0.1508 0.878 0.0881 0.9731 -0.2127 0.8865 -0.174 -0.4288 -0.0036 -0.0025 0.0062 -1.943 -1.345 3.287 -0.693 -0.48 1.173 -0.648 -0.449 1.096 29 H 1 0.1253 -0.2614 0.9571 0.7723 -0.5799 -0.2595 0.6228 0.7716 0.1293 -0.0082 -4.0E-4 0.0086 -4.352 -0.219 4.571 -1.553 -0.078 1.631 -1.452 -0.073 1.525 30 H 1 0.2771 0.0964 0.956 -0.1867 0.9814 -0.0448 0.9425 0.1661 -0.2899 -0.0015 -0.001 0.0025 -0.801 -0.553 1.354 -0.286 -0.197 0.483 -0.267 -0.184 0.452 31 H 1 0.0969 -0.1262 0.9873 0.7115 -0.6848 -0.1574 0.6959 0.7177 0.0235 -0.0017 -0.0011 0.0028 -0.904 -0.573 1.477 -0.323 -0.204 0.527 -0.302 -0.191 0.493 32 H 1 0.2499 -0.1517 0.9563 -0.5158 0.815 0.264 0.8195 0.5592 -0.1254 -0.001 -6.0E-4 0.0016 -0.52 -0.324 0.844 -0.186 -0.116 0.301 -0.173 -0.108 0.281 33 H 1 0.9876 -0.1514 -0.0422 -0.0351 -0.474 0.8798 0.1531 0.8674 0.4735 -0.0031 1.0E-4 0.003 -1.638 0.047 1.591 -0.585 0.017 0.568 -0.546 0.016 0.531 34 H 1 0.8765 -0.0355 0.48 -0.1713 0.909 0.3799 -0.4499 -0.4152 0.7907 -0.0041 -2.0E-4 0.0042 -2.164 -0.092 2.256 -0.772 -0.033 0.805 -0.722 -0.031 0.752 35 H 1 0.9914 0.0384 -0.1249 -0.0848 0.9164 -0.3912 0.0995 0.3984 0.9118 -0.0018 -8.0E-4 0.0026 -0.963 -0.422 1.385 -0.343 -0.151 0.494 -0.321 -0.141 0.462 36 H 1 0.7783 -0.5865 0.2241 0.6263 0.7001 -0.3429 0.0442 0.4072 0.9123 -0.0017 -8.0E-4 0.0025 -0.9 -0.447 1.347 -0.321 -0.16 0.481 -0.3 -0.149 0.449 37 H 1 0.3521 0.8408 -0.4112 0.9181 -0.3956 -0.0227 0.1818 0.3695 0.9113 -0.0046 -7.0E-4 0.0053 -2.428 -0.374 2.802 -0.866 -0.133 1.0 -0.81 -0.125 0.935 38 H 1 -0.0726 -0.5324 0.8434 0.6619 -0.6583 -0.3585 0.7461 0.5322 0.4002 -0.0038 -0.002 0.0058 -2.019 -1.061 3.081 -0.721 -0.379 1.099 -0.674 -0.354 1.028 39 H 1 0.7892 0.0375 0.613 -0.2013 0.9588 0.2005 -0.5802 -0.2816 0.7642 -0.0116 -0.0082 0.0198 -6.187 -4.389 10.576 -2.208 -1.566 3.774 -2.064 -1.464 3.528 40 H 1 -0.1035 -0.368 0.924 -0.6266 0.7456 0.2268 0.7724 0.5555 0.3078 -0.0018 -8.0E-4 0.0026 -0.979 -0.411 1.39 -0.349 -0.147 0.496 -0.327 -0.137 0.464 41 H 1 0.2832 0.7202 0.6333 0.7572 -0.5732 0.3132 -0.5886 -0.3908 0.7077 -0.0021 -0.0011 0.0033 -1.145 -0.594 1.739 -0.408 -0.212 0.621 -0.382 -0.198 0.58 42 H 1 -0.4279 0.8845 -0.1858 -0.434 -0.0208 0.9007 0.7928 0.466 0.3928 -0.0011 2.0E-4 9.0E-4 -0.563 0.107 0.456 -0.201 0.038 0.163 -0.188 0.036 0.152 43 H 1 -0.4402 -0.6189 0.6505 -0.1661 0.7681 0.6184 0.8824 -0.1642 0.4409 -0.0045 -0.0025 0.007 -2.393 -1.338 3.731 -0.854 -0.477 1.331 -0.798 -0.446 1.244 44 H 1 0.4263 0.6975 0.5759 0.9046 -0.3321 -0.2674 -0.0047 -0.635 0.7725 -0.0155 -0.0117 0.0272 -8.266 -6.232 14.498 -2.95 -2.224 5.173 -2.757 -2.079 4.836 45 H 1 0.3881 0.675 -0.6274 -0.189 0.7246 0.6627 0.902 -0.1387 0.4088 -0.0024 -5.0E-4 0.003 -1.298 -0.29 1.588 -0.463 -0.104 0.567 -0.433 -0.097 0.53 46 H 1 0.9376 0.2187 0.2703 -0.346 0.6629 0.664 0.0339 0.7161 -0.6972 -0.0022 -0.0013 0.0034 -1.148 -0.684 1.832 -0.41 -0.244 0.654 -0.383 -0.228 0.611 47 H 1 -1.03116276e+00 8.84705901e-01 -2.26522905e+00 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 6 6 6 6 6 6 6 6 6 6 6 6 6 7 15 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000740215 -0.003893919 0.004241624 -0.000748190 0.005016935 -0.004618640 0.010818088 -0.002348708 0.006584267 -0.016311788 0.021837072 -0.027570391 -0.003352658 -0.007288959 0.003210682 -0.001149072 0.001448824 -0.000985790 0.108224230 0.017916464 0.056861676 -0.006379903 -0.012424123 0.002142797 0.002791214 0.001799554 0.001044985 0.000050011 -0.001155668 0.000110995 0.001075138 0.001737810 -0.000531609 -0.000928833 -0.001817374 0.000302516 0.001615208 0.003025635 -0.003525687 -0.092896510 -0.023349184 -0.037680464 -0.006352927 -0.000008165 0.000892024 0.000308668 -0.000509143 0.001878726 0.004207403 -0.001471677 0.000098076 0.002715852 0.002048000 -0.000986163 0.000349877 0.000226231 -0.000360293 -0.000003933 0.000057993 0.000006474 -0.000034741 0.000540924 0.000461921 -0.000643815 -0.001148401 -0.001020903 0.000162010 0.000452205 0.002530207 -0.001329021 -0.001207321 -0.002050015 0.000734925 0.000265815 0.000824753 -0.000087766 -0.000516757 -0.001595791 0.000140025 -0.000475393 0.000472433 -0.000903129 0.001049443 -0.000963617 -0.000128492 0.000355693 0.000161596 -0.000891007 0.000283313 0.000166828 0.000275582 0.000017819 0.000059985 0.000083711 0.000142653 -0.000014071 0.000015751 0.000067151 0.000022491 -0.000260246 0.000003825 -0.000062036 -0.000141783 0.000463113 0.000213838 0.000055959 -0.000183477 -0.000095977 0.000137710 0.000031261 -0.000166374 -0.000109422 0.000004843 -0.000046953 -0.000505377 -0.000088772 -0.000067586 -0.000465772 0.001051644 0.000177363 0.000011508 0.000186689 0.000139515 0.000129601 0.000028691 -0.000219064 -0.000128150 0.000220433 -0.000010412 -0.000134002 -0.000193942 -0.000170891 0.000649859 -0.001852555 0.000198257 0.000292448 0.000023957 -0.000098407 -0.000196983 -0.000179929 0.000102640 -0.000021044 -0.000190518 -0.000065533 0.108224230 0.013955909 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 2.0277 2.0238 2.0471 2.0193 2.0230 2.0223 2.0218 2.0221 2.0221 2.0216 2.0222 2.0226 2.0227 2.0226 2.0227 2.0231 2.0238 2.0234 2.0237 2.0235 2.0235 2.0239 2.0241 2.0248 2.0250 2.0253 2.0255 2.0253 2.0249 2.0249 2.0247 2.0250 2.0247 2.0249 2.0248 2.0250 2.0249 2.0249 2.0248 2.0248 2.0247 2.0248 2.0247 2.0247 2.0247 2.0247 2.0247 2.0247 2.0247 2.0247 2.0248 2.0247 2.0248 2.0248 2.0248 2.0248 2.0248 2.0248 2.0248 2.0248 2.0248 2.0248 2.0248 2.0248 2.0248 open 1 1 1 -1757.67160215750 -1757.67160278771 -0.000000630213 -1757.67160283604 -0.000000048329 -1757.67160283873 -0.000000002685 -1757.67160283917 -0.000000000447 -1757.67160283920 -0.000000000023 -1757.67160284 6 2.0248 1.744392532550e+03 -9.593758563011e+03 3.352419737038e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589363274 LenY= 8589083962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0248 (Enter /opt/share/sw/Gaussian/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C C C C C C C C N P S 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 H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 14 31 33 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.00123 0.00504 -0.00002 0.10295 -0.00653 0.00100 -0.07971 0.10034 -0.00106 0.00763 -0.00330 0.00284 -0.00255 0.27423 0.41778 0.06111 0.03427 0.01105 0.00066 0.00342 -0.00262 0.00655 0.02582 0.00851 -0.00543 0.00900 -0.00658 0.00740 -0.00035 -0.00011 0.00055 0.00008 -0.00025 -0.00063 -0.00059 0.00044 0.00043 -0.00072 0.00060 0.00082 -0.00006 -0.00007 0.00026 0.00047 0.00013 0.00012 0.00004 0.00010 -0.68914 2.83232 -0.01075 57.86819 -3.67195 0.56102 -44.80682 56.40029 -0.59346 4.28934 -1.85735 1.59903 -1.43485 44.30312 378.31667 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0.32205 -0.53876 0.44613 0.61470 -0.04662 -0.05029 0.19348 0.35318 0.09788 0.09005 0.02828 0.07335 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 0.004495 -0.001417 0.017368 0.001423 0.003653 -0.003867 0.034084 -0.000298 -0.022680 0.011332 -0.012316 0.012189 -0.005854 -0.908692 0.324761 0.472966 0.037397 0.013398 0.008180 -0.005990 0.007197 -0.001172 -0.043577 0.042575 -0.017085 0.031298 -0.019434 0.028157 0.004246 0.016019 0.002018 0.002615 0.001373 -0.002495 -0.002251 -0.001329 -0.002002 -0.000127 0.000206 -0.004742 0.000983 0.001622 0.000855 0.006469 -0.007746 0.002223 -0.001403 0.000307 -0.004729 0.004383 -0.009016 -0.036697 -0.011855 0.000155 0.016654 0.053472 0.017272 -0.000920 0.008383 -0.006077 0.004653 0.866889 -0.071219 -0.229796 -0.004314 -0.016857 0.003438 -0.007625 0.003724 -0.007945 -0.003935 -0.022872 0.007747 -0.019132 0.007959 -0.012637 0.000001 -0.002160 -0.000407 -0.000038 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0.000856 0.002263 0.002727 0.003177 -0.010838 0.001761 -0.003018 -0.000048 -0.000087 -0.006676 -0.000148 -0.001803 -0.000706 0.0424 0.8177 0.5741 0.7656 0.3426 -0.5445 0.642 -0.4626 0.6115 -0.0099 0.0026 0.0072 -1.322 0.349 0.973 -0.472 0.125 0.347 -0.441 0.117 0.324 1 C 13 -0.6446 -0.3495 0.68 0.6208 0.2799 0.7323 -0.4462 0.8942 0.0365 -0.0069 4.0E-4 0.0065 -0.922 0.051 0.871 -0.329 0.018 0.311 -0.308 0.017 0.291 2 C 13 0.2953 0.7449 0.5982 -0.229 -0.5527 0.8013 0.9276 -0.3736 0.0074 -0.0212 -0.0012 0.0224 -2.85 -0.157 3.007 -1.017 -0.056 1.073 -0.951 -0.052 1.003 3 C 13 0.7831 0.2559 -0.5668 -0.067 0.9408 0.3323 0.6183 -0.2222 0.7539 -0.0637 -0.0427 0.1064 -8.546 -5.727 14.273 -3.049 -2.044 5.093 -2.851 -1.91 4.761 4 C 13 -0.3299 0.8501 0.4105 0.8004 0.4825 -0.3558 0.5005 -0.2111 0.8396 -0.0182 0.0027 0.0155 -2.448 0.368 2.08 -0.874 0.131 0.742 -0.817 0.123 0.694 5 C 13 0.9251 0.1861 -0.3309 -0.2711 0.934 -0.2327 0.2658 0.305 0.9145 -0.0049 -2.0E-4 0.0051 -0.661 -0.023 0.684 -0.236 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0.5752 0.8101 -0.113 -0.0289 0.0085 0.0204 -3.884 1.141 2.744 -1.386 0.407 0.979 -1.296 0.38 0.915 13 C 13 0.8149 0.4586 0.3546 -0.5433 0.3911 0.7429 -0.202 0.798 -0.5679 -1.1351 -0.7913 1.9264 -43.777 -30.52 74.296 -15.621 -10.89 26.511 -14.602 -10.18 24.783 14 N 14 0.1779 0.7555 -0.6306 0.6936 0.3583 0.6249 0.698 -0.5486 -0.4602 -0.7036 -0.6872 1.3908 -152.1 -148.572 300.671 -54.273 -53.014 107.287 -50.735 -49.558 100.293 15 P 31 0.0204 -0.6892 0.7243 0.7016 0.526 0.4807 0.7123 -0.4984 -0.4943 -0.9077 -0.8515 1.7592 -37.216 -34.91 72.125 -13.279 -12.457 25.736 -12.414 -11.645 24.058 16 S 33 0.1403 0.2261 0.9639 -0.4828 0.8656 -0.1328 0.8644 0.4468 -0.2307 -0.0385 -0.0182 0.0568 -5.167 -2.449 7.616 -1.844 -0.874 2.718 -1.724 -0.817 2.541 17 C 13 0.0556 0.9912 0.1205 -0.6209 -0.0602 0.7816 0.7819 -0.1183 0.6121 -0.0175 -0.0121 0.0296 -2.353 -1.623 3.976 -0.84 -0.579 1.419 -0.785 -0.541 1.326 18 C 13 0.0526 0.1366 0.9892 -0.4948 0.864 -0.093 0.8674 0.4845 -0.113 -0.012 0.0016 0.0104 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AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;17;18;19;20;21;22;23;24;25;26;27;28;14;15;16;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nC0C0C0C0C0C0C0C0C0C0C0C0C0N0P0S0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7783,2.5819,-2.878;-3.4352,1.9027,-1.8507;-2.7027,1.2252,-.8784;-1.3028,1.2292,-.9272;-.6465,1.9187,-1.9546;-1.3842,2.5884,-2.9288;-.4979,.5387,.1329;-.8765,-.8235,.6228;-1.5464,-1.7247,-.2134;-1.8357,-3.0111,.2372;-1.4534,-3.4085,1.5182;-.7842,-2.5141,2.3547;-.4981,-1.2255,1.9117;.5213,1.1192,.594;2.8896,-1.9208,1.2142;3.3625,-3.4818,2.312;4.2397,-.7262,.9472;5.577,-1.1446,.9141;6.592,-.2105,.7191;6.2811,1.1415,.5622;4.9521,1.5621,.6069;3.9302,.634,.8064;2.1434,-2.3086,-.4021;1.5776,-3.572,-.6159;.9462,-3.8601,-1.8241;.8605,-2.8885,-2.8207;1.418,-1.6263,-2.6094;2.0585,-1.3338,-1.4076;5.8225,-2.2014,1.0424;2.8894,.9668,.8518;7.6326,-.5414,.689;4.7062,2.6205,.4949;7.0802,1.8709,.4104;1.6398,-4.3325,.1659;2.4921,-.343,-1.2595;.5137,-4.8505,-1.9832;1.357,-.862,-3.3874;.36,-3.1143,-3.7651;-1.8297,-1.4283,-1.2252;.0169,-.5199,2.5671;-2.3522,-3.711,-.4232;-.4801,-2.822,3.3574;-1.6776,-4.4193,1.8668;-3.2201,.6959,-.0751;.445,1.9186,-1.993;-4.5266,1.8998,-1.8055;-.8667,3.1166,-3.7328;-3.3558,3.1068,-3.6425; 1a_optimization_1 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 12 12 12 12 12 12 12 12 12 12 12 12 12 14 31 32 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 30.9737634 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 12.9400000 13.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian/g16/l101.exe) Structure from the checkpoint file: "30-3diss_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 2 6 48 3 46 4 44 5 7 6 45 47 8 14 9 13 10 39 11 41 12 43 13 42 40 30 16 17 23 18 22 19 29 20 31 21 33 22 32 30 24 28 25 34 26 36 27 38 28 37 35 1.3958 1.3951 1.0925 1.3932 1.0923 1.4007 1.0923 1.4006 1.4995 1.3935 1.0921 1.0923 1.4963 1.2603 1.4002 1.4022 1.3934 1.0917 1.3947 1.0922 1.3955 1.0924 1.3923 1.0921 1.0921 2.3869 1.966 1.8224 1.8221 1.4016 1.402 1.3932 1.0925 1.3961 1.0924 1.3947 1.0925 1.3947 1.0923 1.0937 1.4007 1.4029 1.3933 1.0924 1.3945 1.0923 1.3959 1.0924 1.3929 1.0923 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A80 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 8 7 7 9 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 7 16 16 17 15 15 18 17 17 19 18 18 20 19 19 21 20 20 22 17 17 21 15 15 24 23 23 25 24 24 26 25 25 27 26 26 28 23 23 27 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 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 26 26 26 27 27 27 28 28 28 30 6 48 48 3 46 46 4 44 44 5 7 7 6 45 45 5 47 47 8 14 14 9 13 13 10 39 39 11 41 41 12 43 43 13 42 42 12 40 40 30 17 23 23 18 22 22 19 29 29 20 31 31 21 33 33 22 32 32 21 30 30 24 28 28 25 34 34 26 36 36 27 38 38 28 37 37 27 35 35 22 119.9619 120.0018 120.0362 120.1879 120.1328 119.6792 119.9827 119.9889 120.0275 119.6893 120.6976 119.586 120.089 119.6086 120.299 120.0869 120.1671 119.7459 120.9906 118.7268 120.2743 120.7642 119.5871 119.574 120.0297 120.1913 119.7718 120.2133 119.6218 120.1602 119.9572 120.0327 120.0101 120.0664 120.2116 119.7217 120.1583 119.579 120.2617 144.3307 115.0937 115.1404 108.2361 120.9678 119.1562 119.8573 119.8831 120.0307 120.0861 120.1875 119.6536 120.1588 120.0405 119.9474 120.0111 120.1376 120.2226 119.6375 119.8824 120.069 120.0486 119.5231 120.8406 119.5312 120.1226 119.7165 120.1595 120.2299 119.5517 120.2175 119.8239 120.1263 120.0497 120.2688 120.1726 119.5584 120.02 120.6203 119.3596 163.5604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 6 6 48 48 2 2 48 48 1 1 46 46 2 2 44 44 3 3 7 7 3 3 5 5 4 4 45 45 4 4 14 14 4 8 7 7 13 13 7 7 9 9 8 8 39 39 9 9 41 41 10 10 43 43 11 11 42 42 7 16 16 23 23 16 16 17 17 15 15 22 22 15 15 18 18 17 17 29 29 18 18 31 31 19 19 33 33 20 20 32 32 17 21 15 15 28 28 15 15 24 24 23 23 34 34 24 24 36 36 25 25 38 38 26 26 37 37 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 14 14 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 30 17 17 17 17 23 23 23 23 18 18 18 18 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 30 30 24 24 24 24 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 3 46 3 46 5 47 5 47 4 44 4 44 5 7 5 7 6 45 6 45 8 14 8 14 1 47 1 47 9 13 9 13 30 30 10 39 10 39 12 40 12 40 11 41 11 41 12 43 12 43 13 42 13 42 8 40 8 40 22 18 22 18 22 24 28 24 28 19 29 19 29 21 30 21 30 20 31 20 31 21 33 21 33 22 32 22 32 17 30 17 30 14 14 25 34 25 34 27 35 27 35 26 36 26 36 27 38 27 38 28 37 28 37 23 35 23 35 -0.3061 179.7062 179.6045 -0.3833 -0.058 179.8331 -179.9685 -0.0774 0.27 179.9132 -179.7423 -0.099 0.1278 178.2245 -179.5153 -1.4186 -0.4908 -179.8225 -178.6089 2.0594 44.0554 -136.9947 -137.8459 41.104 0.4566 -179.4349 179.7837 -0.1079 28.7154 -154.4416 -150.2183 26.6246 -118.995 59.9626 176.9704 -2.0516 0.1271 -178.8949 -176.7163 3.6388 0.1646 -179.4803 -0.3486 -179.5646 178.6775 -0.5385 0.2782 -179.7153 179.4899 -0.5036 0.0145 -179.7998 -179.992 0.1937 -0.2356 179.4069 179.5796 -0.7778 2.3715 30.1335 -148.2894 -100.274 81.3032 19.3696 -164.3752 149.7513 -33.9935 -179.4842 0.4303 -1.0723 178.8422 179.7404 -0.333 1.2997 -178.7737 0.2661 -179.6994 -179.6483 0.3862 0.3153 179.9494 -179.7194 -0.0853 -0.0864 179.3614 -179.7202 -0.2724 -0.7216 179.3518 179.8274 -0.0992 -39.5685 140.3579 176.8835 -3.5486 0.5788 -179.8533 -176.4084 3.6706 -0.1535 179.9255 -0.733 179.6175 179.701 0.0515 0.457 -179.647 -179.8959 0.0001 -0.0301 179.8023 -179.9261 -0.0938 -0.1199 179.8021 -179.9532 -0.0312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00222 0.00278 0.00393 0.00812 0.00858 0.01343 0.01586 0.01656 0.01704 0.01804 0.01811 0.01848 0.01857 0.01874 0.01879 0.01909 0.01953 0.02024 0.02232 0.02319 0.02366 0.02386 0.02474 0.02483 0.02568 0.02587 0.02606 0.02649 0.02659 0.02678 0.02738 0.02840 0.02874 0.02948 0.02976 0.02993 0.03012 0.03025 0.03033 0.03043 0.03081 0.03380 0.03524 0.04714 0.06943 0.10781 0.10801 0.10812 0.10834 0.11175 0.11325 0.11360 0.11442 0.11634 0.11777 0.11819 0.12073 0.12124 0.12163 0.12164 0.12202 0.12458 0.12481 0.12560 0.12997 0.13310 0.15057 0.16388 0.16946 0.17433 0.17481 0.18028 0.18993 0.19058 0.19168 0.19203 0.19283 0.19298 0.19307 0.19448 0.19676 0.19799 0.20600 0.22146 0.23429 0.24698 0.27294 0.28399 0.28922 0.29210 0.29349 0.29972 0.33400 0.34926 0.35967 0.36391 0.36409 0.36415 0.36421 0.36422 0.36425 0.36449 0.36457 0.36532 0.36538 0.36576 0.36586 0.36590 0.36644 0.36648 0.36655 0.36720 0.36964 0.38056 0.42454 0.42677 0.43099 0.43140 0.43275 0.43319 0.44016 0.44951 0.48234 0.48609 0.48776 0.48811 0.48919 0.48971 0.49125 0.49246 0.50516 0.52526 0.52546 0.52743 0.52995 0.73994 2.68430 Angle between quadratic step and forces= 80.65 degrees. 1 2 3 0.00391536 0.00009836 0.00000001 0.00001307 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.63763 2.63627 2.06446 2.63282 2.06415 2.64700 2.06411 2.64681 2.83359 2.63335 2.06380 2.06409 2.82758 2.38167 2.64592 2.64968 2.63307 2.06294 2.63558 2.06389 2.63715 2.06441 2.63111 2.06378 2.06382 4.51064 3.71529 3.44379 3.44327 2.64871 2.64940 2.63269 2.06454 2.63823 2.06432 2.63556 2.06462 2.63563 2.06422 2.06681 2.64699 2.65119 2.63298 2.06438 2.63528 2.06423 2.63784 2.06440 2.63221 2.06422 2.06294 2.09373 2.09443 2.09503 2.09767 2.09671 2.08880 2.09409 2.09420 2.09487 2.08897 2.10657 2.08717 2.09595 2.08756 2.09961 2.09591 2.09731 2.08996 2.11168 2.07217 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-2.40708 0.71594 0.00792 -3.13177 3.13773 -0.00196 0.50359 -2.69296 -2.61915 0.46748 -2.08544 1.03772 3.08887 -0.03578 0.00222 -3.12243 -3.08424 0.06346 0.00305 -3.13244 -0.00623 -3.13409 3.11849 -0.00938 0.00495 -3.13656 3.13275 -0.00877 0.00034 -3.13810 -3.14133 0.00342 -0.00433 3.13111 3.13412 -0.01362 0.05692 0.52665 -2.58753 -1.74920 1.41981 0.33915 -2.86781 2.61444 -0.59253 -3.13271 0.00736 -0.01872 3.12134 3.13716 -0.00579 0.02268 -3.12027 0.00465 -3.13636 -3.13542 0.00677 0.00552 3.14073 -3.13667 -0.00146 -0.00154 3.13044 -3.13674 -0.00476 -0.01257 3.13038 3.13858 -0.00166 -0.69902 2.44121 3.08725 -0.06192 0.01016 -3.13900 -3.07889 0.06397 -0.00268 3.14018 -0.01288 3.13493 3.13632 0.00095 0.00802 -3.13537 -3.13984 -0.00004 -0.00050 3.13820 -3.14030 -0.00160 -0.00214 3.13821 -3.14085 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.017411 0.003879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.668570e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 48 48 48 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0424555707 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.395776 0.000000 2.417631 1.393227 0.000000 2.795090 2.419433 1.400735 0.000000 2.416027 2.790728 2.422245 1.400629 0.000000 1.395056 2.416468 2.793078 2.420883 1.393511 0.000000 4.294212 3.797754 2.520904 1.499469 2.506796 3.789579 0.000000 5.241113 4.483035 3.128190 2.607255 3.770334 4.951056 1.496291 0.000000 5.211985 4.405311 3.237449 3.048724 4.137174 5.099327 2.518449 1.400159 0.000000 6.471080 5.573477 4.465674 4.429460 5.524583 6.448428 3.794966 2.419621 1.393359 0.000000 7.547677 6.594427 5.364269 5.245130 6.410225 7.466226 4.291028 2.795920 2.417109 1.394686 0.000000 7.571448 6.649925 5.302399 5.005209 6.183747 7.369627 3.786574 2.422019 2.792723 2.415870 1.395521 0.000000 6.529710 5.706866 4.318647 3.838301 4.985616 6.225917 2.505334 1.402151 2.421646 2.789523 2.415152 1.392324 0.000000 5.008138 4.716400 3.545881 2.377697 2.915161 4.266104 1.260324 2.393476 3.607727 4.768906 5.025385 4.243316 2.876358 0.000000 8.315407 8.001040 6.749070 5.664334 6.106317 7.467489 4.323627 3.967021 4.664239 4.946892 4.600865 3.892265 3.527920 3.903244 0.000000 10.070446 9.619254 8.313874 7.379091 7.964974 9.319045 5.984620 5.280996 5.793327 5.616719 4.881498 4.258372 4.489441 5.673913 1.966046 0.000000 8.650262 8.581543 7.438851 6.168929 6.268164 7.591939 4.970658 5.127316 5.985223 6.529519 6.319221 5.515176 4.860626 4.166091 1.822376 3.197716 0.000000 9.903401 9.907056 8.796672 7.507108 7.506294 8.784146 6.351996 6.467972 7.235357 7.673912 7.410586 6.664489 6.156925 5.548613 2.813241 3.509987 1.401639 0.000000 10.418175 10.564747 9.539579 8.192095 8.004815 9.206531 7.153397 7.494158 8.330422 8.893856 8.694519 7.898727 7.260930 6.215830 4.108245 4.864956 2.418943 1.393159 0.000000 9.797057 10.040329 9.098931 7.729261 7.411448 8.546195 6.819260 7.422616 8.371786 9.123122 9.024383 8.154437 7.306214 5.759900 4.615702 5.740566 2.793518 2.417839 1.396090 0.000000 8.540681 8.746573 7.804807 6.448859 6.167031 7.328234 5.565446 6.297849 7.328472 8.192924 8.158915 7.250865 6.259174 4.452856 4.093019 5.556451 2.420594 2.794815 2.417367 1.394676 0.000000 7.897712 7.932213 6.869052 5.544776 5.497281 6.783442 4.480092 5.026172 6.049605 6.845192 6.769993 5.876557 4.928432 3.449839 2.788581 4.419116 1.402000 2.426276 2.793834 2.417358 1.394716 0.000000 7.366793 7.138209 6.016509 4.966678 5.297472 6.542817 3.920418 3.517874 3.740443 4.090818 4.223110 4.026545 3.674774 3.920887 1.822099 3.198313 2.952849 3.857069 5.044751 5.473025 4.887648 3.648645 0.000000 7.871593 7.525025 6.434497 5.607643 6.073434 7.216160 4.665466 3.887334 3.651557 3.562669 3.710584 3.939761 4.025304 4.958583 2.792394 3.430251 4.198671 4.922208 6.182743 6.762263 6.264287 5.024820 1.400728 0.000000 7.515499 7.239349 6.330004 5.635957 5.995695 6.945142 5.026423 4.304724 3.656120 3.564876 4.139243 4.718918 4.794046 5.551719 4.095027 4.805066 5.324321 6.026217 7.187649 7.692303 7.166355 6.001772 2.421207 1.393312 0.000000 6.570337 6.507666 5.778478 5.022016 5.111724 5.920014 4.723805 4.374802 3.734340 4.078585 4.944804 5.443320 5.196760 5.276039 4.618903 5.740755 5.503720 6.263728 7.249224 7.554281 6.949549 5.914978 2.798426 2.417133 1.394529 0.000000 5.948969 6.048437 5.301657 4.287993 4.154248 5.071303 3.984764 4.044332 3.812931 4.539533 5.334734 5.502789 4.926721 4.313227 4.107668 5.607524 4.628337 5.472120 6.312969 6.431919 5.744562 4.805046 2.421530 2.790270 2.414422 1.395884 0.000000 6.394546 6.391640 5.431190 4.254266 4.265591 5.436049 3.523486 3.605171 3.817655 4.547877 5.019835 4.860975 4.191134 3.519523 2.812349 4.488794 3.266753 4.219651 5.131957 5.276136 4.562584 3.503969 1.402950 2.422302 2.791547 2.418427 1.392905 0.000000 10.593572 10.531838 9.386688 8.149771 8.234388 9.521017 6.948608 6.852082 7.490358 7.742838 7.390737 6.743048 6.454278 6.271405 2.951294 3.050011 2.165846 1.092508 2.158811 3.408218 3.887300 3.417019 3.954040 4.758981 5.894598 6.325887 5.750336 4.574146 0.000000 6.974418 6.941177 5.859306 4.561583 4.613489 5.931797 3.489084 4.175996 5.296723 6.207038 6.200597 5.279254 4.171852 2.386927 2.910216 4.705904 2.167576 3.418336 3.887501 3.408529 2.160808 1.093710 3.585668 4.947291 5.851080 5.697910 4.568269 3.329884 4.321698 0.000000 11.439638 11.615520 10.601671 9.251408 9.032371 10.207200 8.220751 8.513979 9.298865 9.795474 9.563673 8.803893 8.250480 7.303213 4.967320 5.432587 3.407745 2.154093 1.092390 2.162122 3.408283 3.886218 5.869017 6.895693 7.876374 7.980460 7.118839 6.007832 2.481312 4.979872 0.000000 8.209515 8.502956 7.663222 6.329811 5.928248 6.986862 5.616742 6.560761 7.647112 8.635828 8.679718 7.743885 6.624482 4.447142 4.943731 6.507266 3.409124 3.887130 3.408871 2.161485 1.092337 2.155275 5.627499 7.026331 7.843053 7.492054 6.203570 5.125091 4.979597 2.482549 4.312606 0.000000 10.416804 10.755854 9.888557 8.513302 8.080693 9.127529 7.699339 8.403191 9.366788 10.166457 10.095684 9.211835 8.322997 6.604405 5.708237 6.788806 3.886066 3.406853 2.160001 1.092550 2.159409 3.407214 6.519267 7.807520 8.686952 8.472054 7.308221 6.228388 4.308678 4.309938 2.490313 2.490978 0.000000 8.751802 8.288574 7.129886 6.386434 6.985769 8.162169 5.319739 4.342076 4.134753 3.718847 3.500090 3.738072 4.155899 5.581740 2.911631 2.880511 4.513934 5.120922 6.466950 7.187739 6.775825 5.506624 2.161594 1.092425 2.159661 3.407661 3.882695 3.412214 4.775467 5.487662 7.110554 7.606269 8.254702 0.000000 6.241176 6.366034 5.439719 4.121155 3.930564 5.138667 3.414142 3.888603 4.394686 5.299855 5.716689 5.339500 4.447059 3.075315 2.960846 4.833694 2.840768 3.857863 4.554226 4.458532 3.628214 2.700127 2.172596 3.417184 3.883135 3.402770 2.150108 1.091663 4.454631 2.516105 5.500938 4.094175 5.361000 4.321375 0.000000 8.177934 7.824157 6.962704 6.432556 6.867936 7.735215 5.877468 4.994064 4.140818 3.719242 4.267193 5.095143 5.416091 6.502273 4.944881 5.332713 6.283318 6.911180 8.110345 8.697467 8.217582 7.038085 3.408331 2.153101 1.092345 2.161306 3.406679 3.883883 6.659987 6.893595 8.740011 8.918161 9.696658 2.480917 4.975478 0.000000 5.405612 5.742002 5.208898 4.183373 3.714692 4.430528 4.218445 4.590427 4.387329 5.286762 6.200754 6.347170 5.626211 4.524960 4.964426 6.585508 5.207407 6.032500 6.685281 6.622707 5.895345 5.142767 3.409264 3.882606 3.406157 2.162043 1.092341 2.152803 6.431052 4.864522 7.490215 6.198160 7.392364 4.975029 2.466999 4.311786 0.000000 6.563803 6.575707 6.045218 5.448428 5.442630 6.021883 5.410643 5.102029 4.263783 4.566167 5.593646 6.254706 6.043981 6.078706 5.711139 6.788278 6.554414 7.279471 8.208371 8.479182 7.878432 6.906176 3.890859 3.407247 2.160408 1.092432 2.160811 3.407739 7.333758 6.660980 8.907814 8.362109 9.351345 4.309793 4.301649 2.492589 2.491940 0.000000 4.440001 3.750303 2.814826 2.725597 3.624153 4.385782 2.736267 2.165524 1.091660 2.154934 3.404270 3.884243 3.413819 3.914913 5.335282 6.609643 6.484539 7.714632 8.728562 8.693879 7.634873 6.446513 4.151800 4.071414 3.738737 3.451812 3.535975 3.893655 8.018475 5.685057 9.694621 7.878432 9.640879 4.733577 4.456153 4.216331 3.892475 3.753524 0.000000 6.861735 6.107635 4.723645 4.124441 5.180014 6.467604 2.703898 2.161151 3.409857 3.881613 3.406810 2.159612 1.092129 2.614248 3.470602 4.475594 4.527481 5.834097 6.836797 6.783749 5.703731 4.443582 4.066648 4.677902 5.594926 5.945582 5.475744 4.541911 6.233539 3.661054 7.843834 6.012098 7.762561 4.789115 4.560756 6.301281 6.113051 6.851684 4.314688 0.000000 6.768216 5.892793 4.969515 5.075560 6.078513 6.848226 4.669904 3.407344 2.153744 1.092163 2.160687 3.407053 3.881661 5.711676 5.776050 6.339705 7.364769 8.440741 9.672463 9.952456 9.067461 7.736946 4.709251 3.936938 3.586630 4.092157 4.831151 5.106298 8.441121 7.140133 10.534666 9.526389 10.991944 4.082767 5.959042 3.456153 5.537313 4.345133 2.475263 4.973759 0.000000 8.565264 7.627555 6.265854 5.953702 7.121724 8.343046 4.657469 3.410144 3.884817 3.407224 2.161938 1.092108 2.153839 4.916547 4.093948 4.036616 5.698935 6.743255 7.987165 8.320809 7.502914 6.156502 4.613074 4.536956 5.473572 6.322227 6.374631 5.600410 6.742954 5.655624 8.839519 8.044389 9.373711 4.118441 6.024534 5.798681 7.260147 7.177844 4.976307 2.484195 4.311424 0.000000 8.528875 7.541685 6.359777 6.312892 7.472384 8.496611 5.383314 3.888357 3.406644 2.159557 1.092438 2.160066 3.404911 6.093496 5.246710 5.145887 7.035553 8.016228 9.349717 9.796177 9.017578 7.622880 4.919652 4.180673 4.562867 5.546003 6.117244 5.848118 7.864500 7.134236 10.154058 9.601760 10.880579 3.729038 6.616377 4.450878 7.033548 6.129711 4.304586 4.308979 2.490183 2.491453 0.000000 3.407117 2.157648 1.092282 2.164811 3.413392 3.885354 2.734638 2.878909 2.946153 3.969397 4.744047 4.705472 3.879248 3.824257 6.770368 8.153642 7.662574 9.041793 9.885773 9.532939 8.246186 7.204729 6.156332 6.444019 6.416720 6.085814 5.772993 5.810268 9.560950 6.185304 10.949668 8.176516 10.378483 6.997233 5.925492 6.953009 5.860746 6.399318 2.787123 4.351732 4.505061 5.627152 5.684668 0.000000 3.407729 3.882831 3.410430 2.160093 1.092118 2.161066 2.704174 4.013431 4.517338 5.871698 6.656640 6.329477 5.101134 2.708775 5.568087 7.497263 5.480799 6.646194 7.047987 6.418218 5.215441 4.651270 4.825385 5.772866 5.802845 4.895413 3.727295 3.677569 7.423354 3.869647 8.056478 4.984073 7.057309 6.720455 3.137470 6.769406 3.241518 5.336420 4.118895 5.188845 6.479251 7.208031 7.718307 4.313472 0.000000 2.161491 1.092302 2.154356 3.407904 3.883019 3.407458 4.673340 5.161034 4.955151 5.960778 6.976374 7.127067 6.309835 5.643396 8.872191 10.399668 9.556142 10.897076 11.595209 11.089936 9.786651 8.941041 8.010508 8.283556 7.945374 7.278683 6.958317 7.347019 11.490620 7.932720 12.650198 9.542323 11.816478 8.986234 7.388558 8.426316 6.689306 7.270568 4.322780 6.754095 6.174180 8.082355 7.844340 2.480033 4.975122 0.000000 2.161182 3.407776 3.885338 3.409351 2.155298 1.092270 4.660976 5.873257 6.023796 7.365315 8.396081 8.292684 7.130897 4.963546 7.997368 9.897653 7.921081 9.015097 9.301626 8.569651 7.423443 7.055372 7.041729 7.773471 7.456811 6.314704 5.382981 5.811165 9.789228 6.304610 10.255299 7.012641 9.048292 8.773304 5.419199 8.272876 4.570863 6.350593 5.279334 7.327551 7.731484 9.256691 9.423492 4.977617 2.486438 4.311575 0.000000 1.092465 2.160230 3.406960 3.887549 3.406039 2.159949 5.386664 6.307692 6.194854 7.402134 8.526518 8.612424 7.601618 6.077020 9.373898 11.135582 9.666848 10.891815 11.357212 10.696355 9.458574 8.887874 8.370624 8.837744 8.387632 7.375376 6.801397 7.350468 11.591690 7.986284 12.361902 9.074759 11.263425 9.736697 7.195735 9.002502 6.166606 7.247444 5.360946 7.942737 7.606174 9.613446 9.476862 4.307791 4.310287 2.490390 2.490780 0.000000 0.2210678 0.1230153 0.0993032 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 48 MxSgA2= 48. 1 open 1 1 1 -1757.67160283923 -1757.67160284 1 2.0248 1.744392530294e+03 -9.593758546311e+03 3.352419722594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589363274 LenY= 8589083962 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.0248 Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14529 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 8.24D-14 1.00D-09 XBig12= 3.66D+02 3.31D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 8.24D-14 1.00D-09 XBig12= 3.87D+01 6.19D-01. 144 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 2.28D+00 3.17D-01. 144 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 4.79D-02 3.17D-02. 144 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 6.35D-04 2.07D-03. 144 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 9.69D-06 2.65D-04. 144 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.14D-07 2.05D-05. 90 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.07D-09 1.97D-06. 26 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 1.04D-11 2.30D-07. 3 vectors produced by pass 9 Test12= 8.24D-14 1.00D-09 XBig12= 9.94D-14 1.93D-08. 2 vectors produced by pass 10 Test12= 8.24D-14 1.00D-09 XBig12= 1.11D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 1129 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 414.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.492 45.084 445.464 76.725 -83.965 389.148 336.374 31.679 379.093 49.125 -60.338 334.086 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 C C C C C C C C C C C C C N P S 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 H H H H 13 13 13 13 13 13 13 13 13 13 13 13 13 14 31 33 13 13 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.00123 0.00504 -0.00002 0.10295 -0.00653 0.00100 -0.07971 0.10034 -0.00106 0.00763 -0.00330 0.00284 -0.00255 0.27423 0.41778 0.06111 0.03427 0.01105 0.00066 0.00342 -0.00262 0.00655 0.02582 0.00851 -0.00543 0.00900 -0.00658 0.00740 -0.00035 -0.00011 0.00055 0.00008 -0.00025 -0.00063 -0.00059 0.00044 0.00043 -0.00072 0.00060 0.00082 -0.00006 -0.00007 0.00026 0.00047 0.00013 0.00012 0.00004 0.00010 -0.68927 2.83243 -0.01088 57.86829 -3.67206 0.56114 -44.80691 56.40021 -0.59344 4.28932 -1.85730 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1426 21.8218 29.4721 36.2121 43.9489 50.5845 56.3002 67.8416 80.3159 84.6919 93.9674 106.1325 122.0321 148.2699 152.4623 181.1012 229.6141 236.6612 241.0344 257.4646 294.1596 318.8367 346.4015 350.0341 415.2465 417.3351 423.7551 435.1886 454.6544 460.9958 462.2278 479.6252 512.4209 574.9195 621.5275 628.7441 628.9490 629.9069 631.4448 653.9537 682.2360 719.9644 725.1496 726.8935 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