Gaussian 16 GINC-ART ANDREA NEW-compound opt6-31G** ES64L-G16RevA.03 22-May-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 50 50 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 488.4354999999997 -1 1 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;4;5;6;7;8;1;2;3;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.6855,5.1345,1.4794;8.7976,7.2052,.7887;5.5225,-.1888,-.279;1.5689,4.7744,-2.5043;2.1563,7.5981,-2.9389;4.3621,7.6472,-3.1018;.0307,2.1512,-1.0379;-.2306,-.4217,-.1156;2.5744,5.9629,-.696;1.6989,3.1336,.1343;1.0403,-.2962,-.1761;3.9292,1.6622,-.8134;8.7058,5.2521,-.7727;6.2034,2.3004,-1.2669;2.1569,5.581,.605;1.2741,4.4849,-.0611;1.7804,5.067,-1.3051;3.5035,6.8637,-1.0879;4.6753,6.6288,1.1218;4.4944,7.2319,-.2188;3.3723,7.378,-2.3844;1.115,2.0338,-.4177;5.3245,8.291,-.4952;1.7286,.7844,-.3112;6.6686,8.3145,-.5779;7.5379,7.2582,-.4308;3.1208,.6468,-.3745;7.7022,6.0784,-1.1846;3.8214,-.5263,-.0266;6.9123,5.7293,-2.377;5.26,1.4455,-.8518;9.4349,5.6525,.2885;-.5569,-1.7623,.2713;2.4946,2.9351,.7238;7.1465,1.9747,-1.4235;5.9717,3.271,-1.4235;1.552,6.2413,1.2266;.2238,4.2957,.1603;4.3402,7.4448,1.762;5.7315,6.3618,1.0871;4.8466,9.2539,-.6754;7.0991,9.294,-.7864;3.25,-1.3889,.3163;6.8519,4.6448,-2.4681;5.9082,6.1424,-2.2812;7.392,6.1424,-3.2643;10.2299,4.982,.6149;-.574,-1.8326,1.3589;-1.5372,-2.0266,-.1253;.1923,-2.4475,-.1253; g16 Output=mol.log NProcShared=16 Mem=8Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 22 23 23 24 25 25 26 27 28 29 30 30 30 32 33 33 33 15 19 26 32 29 31 17 21 21 22 11 33 15 17 18 16 22 34 24 27 31 28 32 31 35 36 16 37 17 38 20 21 20 39 40 23 24 25 41 27 26 42 28 29 30 43 44 45 46 47 48 49 50 1.8167 1.8277 1.7541 1.7514 1.7525 1.7516 1.2524 1.3545 1.2517 1.2546 1.2785 1.433 1.4188 1.3432 1.3521 1.43 1.362 1.01 1.2883 1.3701 1.349 1.3637 1.3483 1.339 1.01 1.01 1.5571 1.09 1.4637 1.09 1.3685 1.401 1.4811 1.09 1.09 1.3738 1.396 1.3468 1.09 1.4004 1.376 1.09 1.4097 1.4099 1.4722 1.09 1.09 1.09 1.09 1.09 1.09 1.09 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 A88 15 26 29 11 15 15 17 16 16 22 8 27 28 31 31 35 1 1 1 9 9 16 10 10 10 15 15 17 4 4 9 9 9 20 1 1 1 20 20 39 18 18 19 5 5 6 7 7 10 20 20 25 11 11 22 23 23 26 2 2 25 12 12 24 13 13 26 3 3 27 28 28 28 44 44 45 3 3 12 2 2 13 8 8 8 48 48 49 1 2 3 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 19 32 31 33 17 18 18 22 34 34 24 31 32 35 36 36 9 16 37 16 37 37 15 17 38 17 38 38 9 16 16 20 21 21 20 39 40 39 40 40 19 23 23 6 18 18 10 24 24 25 41 41 22 27 27 26 42 42 25 28 28 24 29 29 26 30 30 27 43 43 44 45 46 45 46 46 12 14 14 13 47 47 48 49 50 49 50 50 99.2368 95.1367 94.6649 109.3235 93.5719 130.3413 135.9846 125.4744 119.9657 114.5599 128.2008 118.1763 117.1146 119.9999 119.9996 120.0006 105.0632 120.6554 109.9572 87.9376 121.548 110.8417 116.0009 112.9026 95.4174 83.5446 125.5652 125.0992 133.6191 131.4885 94.8382 119.5193 116.6444 123.8328 116.3521 109.3108 109.3112 100.9099 100.9096 119.9995 123.6207 121.1407 114.9805 116.1256 121.5054 122.3649 119.6855 120.0914 120.2167 128.9685 116.7058 114.3257 121.5856 116.9689 121.4325 127.6257 114.9396 117.4347 123.4526 105.2349 131.2245 121.8845 113.7328 124.3736 115.5545 119.7272 124.677 106.6532 134.9508 118.396 109.4713 109.4714 109.4709 109.4716 109.4708 109.4714 106.7619 126.2663 126.9634 106.9352 136.4882 116.5765 109.4715 109.4709 109.4717 109.4706 109.4712 109.4714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D118 D119 19 19 19 15 15 15 32 32 26 26 31 31 29 29 33 11 11 11 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 34 34 34 16 16 34 34 8 8 31 31 27 27 32 32 28 28 35 35 36 36 1 1 1 9 9 9 37 37 37 10 10 15 15 38 38 9 9 21 21 9 9 20 20 1 1 39 39 40 40 18 18 19 19 7 7 10 10 20 20 41 41 11 11 22 22 23 23 42 42 2 2 25 25 12 12 24 24 13 13 13 26 26 26 1 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 15 15 15 19 19 19 26 26 32 32 29 29 31 31 11 33 33 33 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 24 24 27 27 31 31 28 28 32 32 31 31 31 31 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 9 16 37 20 39 40 25 28 13 47 27 43 12 14 24 48 49 50 1 16 37 1 16 37 4 16 4 16 20 21 20 21 15 17 38 15 17 38 7 24 7 24 22 27 24 29 3 14 26 30 2 47 3 12 3 12 10 17 38 10 17 38 10 17 38 4 9 4 9 4 9 19 23 19 23 5 6 5 6 18 23 18 23 18 23 25 41 25 41 11 27 11 27 26 42 26 42 12 29 12 29 2 28 2 28 13 30 13 30 3 43 3 43 44 45 46 44 45 46 50.9413 147.6137 -81.4488 -36.6399 76.7748 -150.0545 -178.3648 -1.4338 1.1116 -178.8879 -0.9541 179.0458 0.6363 -178.363 -169.8708 87.3478 -152.653 -32.6527 123.7514 2.5085 -110.7982 -52.9799 -174.2227 72.4706 179.8617 -2.6764 -3.7243 173.7376 21.802 -157.5478 -153.5001 27.1501 -176.3001 -82.2709 49.5702 3.7 97.7293 -130.4296 -8.2662 170.815 171.7336 -9.1851 -0.159 -178.864 -179.5885 -0.6399 -0.1232 178.867 -0.7138 177.0559 -0.443 179.5567 10.7998 -168.001 -169.2005 11.9987 3.7395 -108.6292 122.2864 110.0567 -2.312 -131.3963 -126.8162 120.8151 -8.2693 64.4567 -113.0905 179.9965 2.4493 -50.5154 131.9374 4.3554 -169.5114 -176.3442 9.789 34.9847 -144.2504 -144.3341 36.4307 10.5356 -175.2544 -107.5842 66.6258 128.6556 -57.1344 -123.0689 56.9316 62.5637 -117.4357 -36.2956 142.3517 144.6269 -36.7258 1.5728 -178.428 -178.4277 1.5715 164.9831 -13.8508 -13.724 167.4421 -120.6547 63.2836 59.3461 -116.7156 1.4583 -176.1865 178.0534 0.4086 1.0478 -178.9522 179.9662 -0.0338 30.9566 150.9572 -89.0427 -151.4902 -31.4896 88.5105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 50 1.00e+00 60 F Berny optimization. local minimum Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00183 0.00300 0.00408 0.00548 0.00792 0.00931 0.01098 0.01156 0.01402 0.01580 0.01695 0.01716 0.01768 0.01862 0.01971 0.02003 0.02036 0.02100 0.02164 0.02191 0.02269 0.02320 0.02426 0.02466 0.02510 0.02633 0.02687 0.02866 0.02984 0.03630 0.03815 0.04075 0.04354 0.04437 0.04762 0.04871 0.05357 0.05775 0.06015 0.06524 0.07400 0.07414 0.07591 0.07861 0.08240 0.09372 0.10082 0.10679 0.11018 0.11787 0.12117 0.12849 0.14299 0.15402 0.15708 0.15857 0.15964 0.15994 0.16002 0.16019 0.16034 0.16050 0.16154 0.16221 0.16314 0.18532 0.20450 0.21492 0.21772 0.22131 0.22364 0.23192 0.23425 0.23667 0.23978 0.24018 0.24276 0.24362 0.24751 0.24791 0.24916 0.24976 0.25246 0.25487 0.26025 0.26665 0.27303 0.27754 0.28584 0.29444 0.29595 0.29795 0.30087 0.30616 0.31571 0.32554 0.33650 0.34335 0.34586 0.34760 0.34793 0.34796 0.34809 0.34814 0.34818 0.34825 0.34845 0.34865 0.34892 0.34957 0.35066 0.35420 0.36336 0.36885 0.38599 0.40106 0.40797 0.42295 0.43576 0.44722 0.45155 0.45728 0.46111 0.46442 0.46973 0.48846 0.49456 0.49847 0.50025 0.50571 0.51149 0.52695 0.52868 0.53312 0.54468 0.55278 0.58218 0.60658 0.63524 0.79960 0.81137 0.82103 0.82784 -2.46070641e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A81 A82 A83 A84 A85 A86 A87 A88 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 D118 D119 3.46361 3.48336 3.32347 3.29107 3.28916 3.35639 2.28730 2.37075 2.37923 2.31686 2.63517 2.70500 2.76085 2.62208 2.65412 2.70987 2.57156 1.91080 2.43407 2.62136 2.46642 2.61741 2.45887 2.58185 1.90930 1.91254 2.95296 2.06440 2.93454 2.06247 2.57017 2.91283 2.87788 2.07068 2.06119 2.78734 2.87750 2.55520 2.05201 2.77518 2.76190 2.05788 2.61226 2.58378 2.83675 2.03921 2.07260 2.06233 2.06836 2.04788 2.06793 2.06128 2.06787 1.63042 1.55457 1.54630 1.90847 1.65899 2.21179 2.33676 2.13358 2.07783 2.06977 1.95425 1.93330 1.94692 2.05438 1.99567 1.98934 1.92959 2.04729 1.91418 1.53852 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0.00004 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 3.46361 3.48336 3.32347 3.29107 3.28916 3.35639 2.28730 2.37075 2.37923 2.31686 2.63517 2.70500 2.76085 2.62208 2.65412 2.70987 2.57157 1.91080 2.43407 2.62136 2.46642 2.61741 2.45887 2.58185 1.90930 1.91254 2.95296 2.06440 2.93454 2.06247 2.57017 2.91283 2.87788 2.07068 2.06119 2.78734 2.87750 2.55520 2.05201 2.77517 2.76190 2.05788 2.61226 2.58378 2.83675 2.03921 2.07260 2.06233 2.06836 2.04788 2.06793 2.06128 2.06787 1.63042 1.55457 1.54630 1.90847 1.65899 2.21179 2.33675 2.13358 2.07783 2.06977 1.95425 1.93330 1.94692 2.05438 1.99567 1.98933 1.92959 2.04729 1.91418 1.53852 1.97833 2.02777 2.09714 2.03631 1.88438 1.48074 1.95598 1.98736 2.33679 2.35258 1.59219 2.08312 2.02626 2.17255 2.03666 1.88735 1.82668 1.91638 1.92244 1.86555 2.16314 2.10229 2.01034 2.24707 2.01113 2.02464 2.16911 2.10823 2.00582 2.25219 2.00894 2.02100 2.14748 2.08333 2.05017 2.23217 2.03698 2.01130 2.11143 1.90106 2.26786 2.05751 2.03009 2.19557 2.01298 2.06843 2.20100 1.91736 2.12012 2.24558 1.93886 1.94782 1.91433 1.87711 1.87263 1.91120 1.99769 2.11209 2.17149 2.00906 2.10444 2.16968 1.93704 1.83810 1.93507 1.91791 1.91542 1.91909 0.96108 2.68728 -1.23292 -0.81738 1.35223 -2.94682 -3.08306 -0.01463 0.00710 -3.13170 -0.00764 3.11864 0.00450 3.08246 -3.11450 1.08204 -3.12650 -1.05149 1.95153 -0.11765 -2.17424 -0.82542 -2.89460 1.33199 -2.96666 0.11835 -0.23285 2.85216 0.22809 -2.86216 -2.39811 0.79483 2.01582 -2.52019 -0.25631 -1.05681 0.69036 2.95424 0.02428 -3.12432 3.09722 -0.05138 -0.03210 -3.10055 3.13095 -0.00646 0.00004 -3.07544 -0.01515 3.08667 0.00281 3.14149 0.49034 -2.72148 2.89638 -0.31543 0.20462 -1.85410 2.44483 2.16381 0.10509 -1.87917 -2.10849 2.11597 0.13172 0.85687 -2.22726 2.97349 -0.11064 -1.35711 1.84195 0.00792 -2.99665 3.09357 0.08900 0.52872 -2.63892 -2.55858 0.55697 0.41734 -2.85475 -1.73742 1.27369 2.49589 -0.77620 -2.51446 0.67905 0.75268 -2.33699 -1.74675 1.32301 1.40158 -1.81185 0.24497 -2.98037 -2.94885 0.10900 -2.93281 0.20417 0.27788 -2.86833 -2.43273 0.79917 0.79156 -2.25972 0.01990 -3.07844 3.07966 -0.01868 0.00975 -3.11511 -3.12729 0.03104 1.33976 -2.84869 -0.72752 -1.84632 0.24841 2.36959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000364 0.000072 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.436523e-11 Optimization completed on the basis of negligible forces. -- 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 R52 R53 1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 22 23 23 24 25 25 26 27 28 29 30 30 30 32 33 33 33 15 19 26 32 29 31 17 21 21 22 11 33 15 17 18 16 22 34 24 27 31 28 32 31 35 36 16 37 17 38 20 21 20 39 40 23 24 25 41 27 26 42 28 29 30 43 44 45 46 47 48 49 50 1.8329 1.8433 1.7587 1.7416 1.7405 1.7761 1.2104 1.2545 1.259 1.226 1.3945 1.4314 1.461 1.3875 1.4045 1.434 1.3608 1.0112 1.2881 1.3872 1.3052 1.3851 1.3012 1.3663 1.0104 1.0121 1.5626 1.0924 1.5529 1.0914 1.3601 1.5414 1.5229 1.0958 1.0907 1.475 1.5227 1.3522 1.0859 1.4686 1.4615 1.089 1.3823 1.3673 1.5011 1.0791 1.0968 1.0913 1.0945 1.0837 1.0943 1.0908 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 15 26 29 11 15 15 17 16 16 22 8 27 28 31 31 35 1 1 1 9 9 16 10 10 10 15 15 17 4 4 9 9 9 20 1 1 1 20 20 39 18 18 19 5 5 6 7 7 10 20 20 25 11 11 22 23 23 26 2 2 25 12 12 24 13 13 26 3 3 27 28 28 28 44 44 45 3 3 12 2 2 13 8 8 8 48 48 49 1 2 3 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 19 32 31 33 17 18 18 22 34 34 24 31 32 35 36 36 9 16 37 16 37 37 15 17 38 17 38 38 9 16 16 20 21 21 20 39 40 39 40 40 19 23 23 6 18 18 10 24 24 25 41 41 22 27 27 26 42 42 25 28 28 24 29 29 26 30 30 27 43 43 44 45 46 45 46 46 12 14 14 13 47 47 48 49 50 49 50 50 93.416 89.0703 88.5963 109.3473 95.0529 126.7262 133.8862 122.2452 119.0507 118.5893 111.9705 110.7697 111.55 117.7073 114.3436 113.9805 110.5572 117.3012 109.6745 88.1507 113.35 116.1828 120.1575 116.6717 107.9669 84.8401 112.0694 113.8676 133.8882 134.7929 91.2257 119.3538 116.0962 124.4783 116.6923 108.1371 104.661 109.8003 110.1474 106.8879 123.939 120.452 115.1838 128.7475 115.229 116.0033 124.2811 120.7927 114.925 129.0412 115.1037 115.7948 123.0418 119.3662 117.4658 127.8938 116.7106 115.239 120.9764 108.9228 129.9385 117.8869 116.3156 125.797 115.3355 118.5122 126.1077 109.8566 121.4741 128.6624 111.0885 111.6016 109.6831 107.5503 107.2937 109.5034 114.4592 121.014 124.4171 115.1106 120.5755 124.3137 110.984 105.3151 110.8714 109.8884 109.7455 109.9555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D117 D118 19 19 19 15 15 15 32 32 26 26 31 31 29 29 33 11 11 11 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 34 34 34 16 16 34 34 8 8 31 31 27 27 32 32 28 28 35 35 36 36 1 1 1 9 9 9 37 37 37 10 10 15 15 38 38 9 9 21 21 9 9 20 20 1 1 39 39 40 40 18 18 19 19 7 7 10 10 20 20 41 41 11 11 22 22 23 23 42 42 2 2 25 25 12 12 24 24 13 13 13 26 26 1 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 15 15 15 19 19 19 26 26 32 32 29 29 31 31 11 33 33 33 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 24 24 27 27 31 31 28 28 32 32 31 31 31 31 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 9 16 37 20 39 40 25 28 13 47 27 43 12 14 24 48 49 50 1 16 37 1 16 37 4 16 4 16 20 21 20 21 15 17 38 15 17 38 7 24 7 24 22 27 24 29 3 14 26 30 2 47 3 12 3 12 10 17 38 10 17 38 10 17 38 4 9 4 9 4 9 19 23 19 23 5 6 5 6 18 23 18 23 18 23 25 41 25 41 11 27 11 27 26 42 26 42 12 29 12 29 2 28 2 28 13 30 13 30 3 43 3 43 44 45 46 44 45 55.0657 153.9702 -70.6409 -46.8327 77.4769 -168.8403 -176.6462 -0.8383 0.4067 -179.4332 -0.4376 178.6845 0.2577 176.6118 -178.4476 61.9961 -179.1353 -60.2456 111.8148 -6.7406 -124.5744 -47.2933 -165.8487 76.3175 -169.9769 6.7811 -13.3413 163.4167 13.0685 -163.9895 -137.4021 45.5399 115.4979 -144.3965 -14.6855 -60.5516 39.554 169.265 1.3905 -179.0111 177.4575 -2.9441 -1.8388 -177.648 179.3905 -0.3699 0.0022 -176.2099 -0.8682 176.8535 0.1608 179.9939 28.0939 -155.9296 165.9507 -18.0728 11.7237 -106.2321 140.0783 123.9769 6.0211 -107.6685 -120.8079 121.2363 7.5467 49.0948 -127.6128 170.3684 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 0 488.4354999999997 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AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;4;5;6;7;8;1;2;3;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3943,4.9476,.7875;7.1363,8.3956,3.3379;2.7492,-2.8142,-3.0741;3.7477,4.6122,-3.6319;3.555,7.7626,-3.7701;5.5082,8.387,-2.8051;.4561,1.8508,-1.3864;2.3058,1.1952,1.319;3.1514,5.9345,-1.7307;2.5612,2.7445,-1.3209;2.5517,.1209,.4647;2.3167,-.2473,-3.1161;8.1357,6.2567,2.3007;2.5231,-1.1909,-5.2732;2.368,5.2594,-.6987;2.1712,4.0725,-1.6958;3.1552,4.8574,-2.6053;3.9871,7.0497,-1.5558;3.8705,6.7193,.9659;4.3307,7.4346,-.2974;4.3955,7.7989,-2.8395;1.6597,1.7344,-1.1837;5.0523,8.7014,-.0739;2.2527,.3984,-.757;6.0111,8.9864,.836;6.7828,8.0497,1.6502;2.3996,-.6374,-1.7876;7.4193,6.8766,1.2902;2.6184,-1.9676,-1.559;7.4402,6.2663,-.0811;2.4786,-1.2706,-3.91;8.0776,6.9322,3.4113;2.6902,.8395,2.6512;3.5296,2.5629,-1.0935;2.2813,-2.0183,-5.8002;2.1408,-.3346,-5.6538;1.4651,5.8048,-.4144;1.152,4.0273,-2.0835;3.025,7.2568,1.4097;4.6694,6.717,1.7085;4.735,9.5292,-.701;6.301,10.0318,.9304;2.6938,-2.486,-.6156;6.7857,5.3877,-.1321;7.1018,6.9732,-.8407;8.4543,5.9309,-.32;8.5637,6.635,4.3331;3.7615,.6228,2.7052;2.4571,1.7131,3.2613;2.1199,-.0253,3.0037; Gaussian 16 GINC-ART ANDREA NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488.4354999999997 AuxInfo=1/0/N:15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;4;5;6;7;8;1;2;3;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nS0S0S0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3943,4.9476,.7875;7.1363,8.3956,3.3379;2.7492,-2.8142,-3.0741;3.7477,4.6122,-3.6319;3.555,7.7626,-3.7701;5.5082,8.387,-2.8051;.4561,1.8508,-1.3864;2.3058,1.1952,1.319;3.1514,5.9345,-1.7307;2.5612,2.7445,-1.3209;2.5517,.1209,.4647;2.3167,-.2473,-3.1161;8.1357,6.2567,2.3007;2.5231,-1.1909,-5.2732;2.368,5.2594,-.6987;2.1712,4.0725,-1.6958;3.1552,4.8574,-2.6053;3.9871,7.0497,-1.5558;3.8705,6.7193,.9659;4.3307,7.4346,-.2974;4.3955,7.7989,-2.8395;1.6597,1.7344,-1.1837;5.0523,8.7014,-.0739;2.2527,.3984,-.757;6.0111,8.9864,.836;6.7828,8.0497,1.6502;2.3996,-.6374,-1.7876;7.4193,6.8766,1.2902;2.6184,-1.9676,-1.559;7.4402,6.2663,-.0811;2.4786,-1.2706,-3.91;8.0776,6.9322,3.4113;2.6902,.8395,2.6512;3.5296,2.5629,-1.0935;2.2813,-2.0183,-5.8002;2.1408,-.3346,-5.6538;1.4651,5.8048,-.4144;1.152,4.0273,-2.0835;3.025,7.2568,1.4097;4.6694,6.717,1.7085;4.735,9.5292,-.701;6.301,10.0318,.9304;2.6938,-2.486,-.6156;6.7857,5.3877,-.1321;7.1018,6.9732,-.8407;8.4543,5.9309,-.32;8.5637,6.635,4.3331;3.7615,.6228,2.7052;2.4571,1.7131,3.2613;2.1199,-.0253,3.0037; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 22 23 23 24 25 25 26 27 28 29 30 30 30 32 33 33 33 15 19 26 32 29 31 17 21 21 22 11 33 15 17 18 16 22 34 24 27 31 28 32 31 35 36 16 37 17 38 20 21 20 39 40 23 24 25 41 27 26 42 28 29 30 43 44 45 46 47 48 49 50 1.8329 1.8433 1.7587 1.7416 1.7405 1.7761 1.2104 1.2545 1.259 1.226 1.3945 1.4314 1.461 1.3875 1.4045 1.434 1.3608 1.0112 1.2881 1.3872 1.3052 1.3851 1.3012 1.3663 1.0104 1.0121 1.5626 1.0924 1.5529 1.0914 1.3601 1.5414 1.5229 1.0958 1.0907 1.475 1.5227 1.3522 1.0859 1.4686 1.4615 1.089 1.3823 1.3673 1.5011 1.0791 1.0968 1.0913 1.0945 1.0837 1.0943 1.0908 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 A83 A84 A85 A86 A87 A88 15 26 29 11 15 15 17 16 16 22 8 27 28 31 31 35 1 1 1 9 9 16 10 10 10 15 15 17 4 4 9 9 9 20 1 1 1 20 20 39 18 18 19 5 5 6 7 7 10 20 20 25 11 11 22 23 23 26 2 2 25 12 12 24 13 13 26 3 3 27 28 28 28 44 44 45 3 3 12 2 2 13 8 8 8 48 48 49 1 2 3 8 9 9 9 10 10 10 11 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 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 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 19 32 31 33 17 18 18 22 34 34 24 31 32 35 36 36 9 16 37 16 37 37 15 17 38 17 38 38 9 16 16 20 21 21 20 39 40 39 40 40 19 23 23 6 18 18 10 24 24 25 41 41 22 27 27 26 42 42 25 28 28 24 29 29 26 30 30 27 43 43 44 45 46 45 46 46 12 14 14 13 47 47 48 49 50 49 50 50 93.416 89.0703 88.5963 109.3473 95.0529 126.7262 133.8862 122.2452 119.0507 118.5893 111.9705 110.7697 111.55 117.7073 114.3436 113.9805 110.5572 117.3012 109.6745 88.1507 113.35 116.1828 120.1575 116.6717 107.9669 84.8401 112.0694 113.8676 133.8882 134.7929 91.2257 119.3538 116.0962 124.4783 116.6923 108.1371 104.661 109.8003 110.1474 106.8879 123.939 120.452 115.1838 128.7475 115.229 116.0033 124.2811 120.7927 114.925 129.0412 115.1037 115.7948 123.0418 119.3662 117.4658 127.8938 116.7106 115.239 120.9764 108.9228 129.9385 117.8869 116.3156 125.797 115.3355 118.5122 126.1077 109.8566 121.4741 128.6624 111.0885 111.6016 109.6831 107.5503 107.2937 109.5034 114.4592 121.014 124.4171 115.1106 120.5755 124.3137 110.984 105.3151 110.8714 109.8884 109.7455 109.9555 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D118 D119 19 19 19 15 15 15 32 32 26 26 31 31 29 29 33 11 11 11 17 17 17 18 18 18 15 15 18 18 15 15 17 17 22 22 22 34 34 34 16 16 34 34 8 8 31 31 27 27 32 32 28 28 35 35 36 36 1 1 1 9 9 9 37 37 37 10 10 15 15 38 38 9 9 21 21 9 9 20 20 1 1 39 39 40 40 18 18 19 19 7 7 10 10 20 20 41 41 11 11 22 22 23 23 42 42 2 2 25 25 12 12 24 24 13 13 13 26 26 26 1 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 15 15 15 19 19 19 26 26 32 32 29 29 31 31 11 33 33 33 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 22 22 22 22 24 24 27 27 31 31 28 28 32 32 31 31 31 31 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 30 30 9 16 37 20 39 40 25 28 13 47 27 43 12 14 24 48 49 50 1 16 37 1 16 37 4 16 4 16 20 21 20 21 15 17 38 15 17 38 7 24 7 24 22 27 24 29 3 14 26 30 2 47 3 12 3 12 10 17 38 10 17 38 10 17 38 4 9 4 9 4 9 19 23 19 23 5 6 5 6 18 23 18 23 18 23 25 41 25 41 11 27 11 27 26 42 26 42 12 29 12 29 2 28 2 28 13 30 13 30 3 43 3 43 44 45 46 44 45 46 55.0657 153.9702 -70.6409 -46.8327 77.4769 -168.8403 -176.6462 -0.8383 0.4067 -179.4332 -0.4376 178.6845 0.2577 176.6118 -178.4476 61.9961 -179.1353 -60.2456 111.8148 -6.7406 -124.5744 -47.2933 -165.8487 76.3175 -169.9769 6.7811 -13.3413 163.4167 13.0685 -163.9895 -137.4021 45.5399 115.4979 -144.3965 -14.6855 -60.5516 39.554 169.265 1.3905 -179.0111 177.4575 -2.9441 -1.8388 -177.648 179.3905 -0.3699 0.0022 -176.2099 -0.8682 176.8535 0.1608 179.9939 28.0939 -155.9296 165.9507 -18.0728 11.7237 -106.2321 140.0783 123.9769 6.0211 -107.6685 -120.8079 121.2363 7.5467 49.0948 -127.6128 170.3684 -6.3391 -77.7566 105.5358 0.4541 -171.6952 177.2487 5.0995 30.2935 -151.1986 -146.5957 31.9122 23.9116 -163.5648 -99.5466 72.9769 143.0038 -44.4727 -144.0686 38.9061 43.1252 -133.9001 -100.0839 75.8 80.3024 -103.8137 14.0355 -170.7628 -168.9564 6.2454 -168.0354 11.6999 15.9235 -164.3412 -139.3849 45.7895 45.3535 -129.4721 1.1402 -176.3817 176.4515 -1.0704 0.5585 -178.4826 -179.1804 1.7785 76.7615 -163.2188 -41.6844 -105.7875 14.2323 135.7666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00129 0.00153 0.00202 0.00309 0.00330 0.00386 0.00454 0.00522 0.00572 0.00761 0.00792 0.00838 0.01070 0.01207 0.01380 0.01408 0.01532 0.01614 0.01662 0.01843 0.01942 0.02039 0.02085 0.02157 0.02281 0.02385 0.03065 0.03265 0.03310 0.03337 0.03497 0.03570 0.03637 0.04264 0.04447 0.04710 0.04953 0.05154 0.05241 0.05500 0.05578 0.05645 0.05832 0.06162 0.06621 0.06923 0.07262 0.08530 0.08581 0.09093 0.09119 0.09654 0.10730 0.10892 0.12084 0.12173 0.12290 0.12421 0.12525 0.12732 0.13031 0.13283 0.13486 0.14652 0.15274 0.15304 0.15492 0.16008 0.16639 0.16851 0.16896 0.17561 0.17661 0.17702 0.17769 0.17929 0.18512 0.18558 0.18720 0.18820 0.19124 0.19314 0.19726 0.19811 0.20035 0.21229 0.22209 0.22322 0.22876 0.23138 0.23717 0.23977 0.24784 0.25424 0.26508 0.27811 0.28255 0.28571 0.28876 0.30624 0.31487 0.32141 0.32746 0.33145 0.33227 0.33557 0.33635 0.34068 0.34183 0.34234 0.34481 0.34538 0.34627 0.34798 0.34939 0.35450 0.35817 0.35853 0.36096 0.36885 0.37163 0.37598 0.38204 0.39059 0.41061 0.43050 0.43277 0.45422 0.45790 0.46927 0.47020 0.47092 0.47482 0.49046 0.49557 0.56343 0.56471 0.58419 0.58892 0.60014 0.70373 0.76067 0.81868 0.85272 Angle between quadratic step and forces= 74.02 degrees. 1 2 0.00002920 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A81 A82 A83 A84 A85 A86 A87 A88 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 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8.663051 6.789848 6.575702 7.509233 7.323675 10.575960 11.087197 4.414112 7.804065 9.411572 9.308489 9.362153 1.789979 1.789405 0.000000 0.1793556 0.0521471 0.0459432 1 -2633.53787180 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.04D-14 1.00D-09 XBig12= 4.16D+02 8.03D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.04D-14 1.00D-09 XBig12= 9.84D+01 1.15D+00. 150 vectors produced by pass 2 Test12= 6.04D-14 1.00D-09 XBig12= 1.13D+00 9.95D-02. 150 vectors produced by pass 3 Test12= 6.04D-14 1.00D-09 XBig12= 7.96D-03 6.56D-03. 150 vectors produced by pass 4 Test12= 6.04D-14 1.00D-09 XBig12= 2.01D-05 4.85D-04. 134 vectors produced by pass 5 Test12= 6.04D-14 1.00D-09 XBig12= 2.68D-08 1.00D-05. 52 vectors produced by pass 6 Test12= 6.04D-14 1.00D-09 XBig12= 3.12D-11 3.34D-07. 3 vectors produced by pass 7 Test12= 6.04D-14 1.00D-09 XBig12= 3.33D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 939 with 153 vectors. Isotropic polarizability for W= 0.000000 429.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT27220S 2019-05-22T21:25:47.000 -19.13672 -19.06435 -19.06154 -14.39790 -14.38209 -14.38056 -14.36322 -14.33726 -14.33221 -10.31195 -10.30207 -10.29524 -10.26173 -10.25340 -10.25073 -10.24973 -10.24781 -10.23796 -10.23328 -10.22472 -10.22367 -10.22186 -10.21993 -10.21960 -10.20228 -10.19618 -10.19463 -10.17752 -7.98036 -7.97371 -7.94249 -5.94447 -5.94093 -5.93745 -5.93693 -5.93400 -5.93095 -5.90723 -5.90443 -5.89712 -1.09843 -1.05748 -1.05119 -0.99907 -0.98637 -0.98291 -0.96084 -0.94038 -0.91450 -0.90933 -0.88514 -0.83623 -0.80884 -0.80322 -0.79697 -0.77830 -0.75616 -0.74892 -0.71845 -0.69002 -0.68362 -0.67789 -0.66054 -0.63016 -0.61680 -0.60309 -0.59681 -0.59302 -0.57480 -0.56254 -0.55041 -0.53780 -0.52606 -0.51983 -0.50518 -0.50455 -0.49560 -0.48140 -0.47920 -0.47309 -0.47092 -0.46791 -0.44838 -0.44710 -0.44302 -0.43225 -0.43032 -0.42919 -0.42606 -0.42472 -0.42109 -0.41205 -0.41137 -0.40511 -0.39686 -0.39173 -0.38628 -0.38246 -0.38185 -0.37990 -0.37742 -0.37189 -0.37050 -0.36614 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0.62266 0.62836 0.63337 0.63833 0.64172 0.64831 0.65989 0.66465 0.67061 0.67406 0.67719 0.68757 0.69064 0.69763 0.69854 0.70524 0.71155 0.71466 0.72168 0.72677 0.73834 0.74217 0.74412 0.75378 0.76186 0.76448 0.77131 0.77616 0.78044 0.78794 0.79332 0.79467 0.80305 0.80496 0.81658 0.82321 0.82666 0.82790 0.83330 0.83606 0.83855 0.84165 0.84356 0.84843 0.84856 0.85678 0.85992 0.86563 0.86776 0.87171 0.87307 0.87754 0.88281 0.88576 0.89033 0.89509 0.90274 0.90852 0.91254 0.92255 0.92762 0.92943 0.93325 0.94211 0.94498 0.94734 0.95894 0.96300 0.96977 0.97408 0.97915 0.98120 0.99401 0.99464 1.00470 1.01373 1.02000 1.02394 1.02697 1.03059 1.03932 1.04349 1.05033 1.05334 1.05948 1.06607 1.07217 1.08517 1.09892 1.10677 1.11776 1.11911 1.12285 1.14300 1.14938 1.16406 1.17782 1.18308 1.18883 1.19002 1.20639 1.21885 1.22953 1.23271 1.23991 1.27114 1.27300 1.28586 1.30367 1.31906 1.32688 1.34260 1.34455 1.34992 1.36111 1.36678 1.36986 1.37904 1.39119 1.39776 1.40099 1.41511 1.42147 1.43227 1.43816 1.45244 1.45853 1.46631 1.48550 1.49923 1.51462 1.51699 1.52762 1.54334 1.54592 1.57624 1.59101 1.59814 1.60315 1.61505 1.61519 1.62463 1.63963 1.64252 1.65498 1.67336 1.68113 1.68696 1.69178 1.69922 1.69994 1.70998 1.72062 1.73087 1.74468 1.76335 1.76580 1.77530 1.78483 1.79363 1.79715 1.80523 1.81817 1.82303 1.83086 1.83139 1.84583 1.85747 1.85895 1.86550 1.87415 1.88139 1.88982 1.89675 1.90079 1.90820 1.91151 1.92172 1.92457 1.93016 1.93709 1.94857 1.95756 1.96161 1.96763 1.97119 1.97999 1.98562 1.99004 2.00056 2.00496 2.02301 2.02550 2.04279 2.04677 2.04860 2.05241 2.05768 2.06111 2.06667 2.07214 2.08418 2.09027 2.09603 2.10292 2.11519 2.12241 2.13131 2.13531 2.14119 2.14185 2.14867 2.15397 2.17129 2.17702 2.19809 2.21252 2.21644 2.22709 2.23797 2.24997 2.25271 2.26315 2.26806 2.27394 2.28783 2.30361 2.31726 2.32573 2.33475 2.35085 2.35584 2.36544 2.38460 2.39299 2.40124 2.40813 2.41176 2.41629 2.41930 2.42509 2.44284 2.44669 2.45819 2.46826 2.47352 2.48569 2.48994 2.49846 2.50264 2.51441 2.52119 2.52731 2.54000 2.55104 2.55576 2.56585 2.57547 2.57620 2.57912 2.58061 2.59585 2.60368 2.60538 2.62616 2.63014 2.64195 2.64586 2.65710 2.66497 2.66813 2.68144 2.69630 2.70089 2.70566 2.72585 2.73891 2.74670 2.75947 2.76343 2.76984 2.78597 2.79107 2.82180 2.83251 2.84245 2.85420 2.85937 2.87090 2.87438 2.88468 2.89320 2.90836 2.92029 2.94718 2.96337 2.96878 2.98446 3.00728 3.01832 3.02132 3.02360 3.04148 3.07575 3.10442 3.12170 3.13778 3.15159 3.15736 3.17801 3.23658 3.24815 3.26113 3.29245 3.30933 3.31517 3.32356 3.33423 3.39629 3.40597 3.42511 3.43967 3.44618 3.44840 3.46769 3.49565 3.50259 3.52518 3.58210 3.83806 3.90174 3.94376 3.94745 3.95216 3.99914 4.01925 4.03487 4.07762 4.09308 4.14099 4.16196 4.16419 4.19598 4.21297 4.23231 4.26136 4.28481 4.31267 4.33685 4.38436 4.39802 4.40600 4.42871 4.45453 4.49413 4.52805 4.56040 4.59209 4.64440 4.65212 4.74083 4.95370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.065015 0.220433 0.235804 -0.507722 -0.641796 -0.633905 -0.538009 -0.398183 -0.483604 -0.490938 -0.225523 -0.527213 -0.436497 -0.627060 -0.063727 -0.059672 0.575325 0.204973 -0.400817 0.023683 0.484131 0.580884 -0.055797 0.165728 -0.140973 -0.228140 0.315736 0.268035 -0.339250 -0.376809 0.284306 -0.075108 -0.063482 0.304148 0.308072 0.303992 0.166516 0.174258 0.164644 0.163323 0.105992 0.113166 0.158597 0.130827 0.136745 0.119643 0.156977 0.124255 0.135035 0.123981 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S S O O O O O N N N N N N C C C C C C C C C C C C C C C C C C C 0.065015 0.220433 0.235804 -0.507722 -0.641796 -0.633905 -0.538009 -0.398183 -0.483604 -0.186790 -0.225523 -0.527213 -0.436497 -0.014996 0.102789 0.114586 0.575325 0.204973 -0.072850 0.023683 0.484131 0.580884 0.050195 0.165728 -0.027807 -0.228140 0.315736 0.268035 -0.180653 0.010407 0.284306 0.081869 0.319789 -1.00000 323.145 23.202 442.366 83.826 68.884 523.525 393.684 -3.030 520.606 87.206 71.582 609.290 -0.9489 -0.0030 -0.0026 -0.0020 3.8665 6.5370 9.4924 15.8266 20.2099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2066 15.2127 20.0833 27.8521 30.7356 38.7068 47.4536 48.7176 67.0515 71.9262 79.1111 86.4437 98.2568 107.9039 121.7431 125.6794 126.1593 156.3848 163.0086 170.4219 177.8636 194.7218 212.5739 241.1388 253.1836 255.2621 258.5407 269.5392 280.5344 295.2360 299.5135 311.4913 319.4938 321.7861 357.7018 368.5821 377.8978 406.0932 415.4726 426.7344 467.7521 478.6218 487.2217 487.9319 512.0551 529.0329 558.2805 571.7806 575.7448 588.3516 597.7646 605.8013 612.9447 643.4225 653.5444 664.7517 678.0037 683.7121 701.7914 720.1468 729.9011 739.2918 760.6110 769.3323 782.2022 793.5060 799.4840 813.7804 821.4020 825.2107 847.5352 862.6075 891.3816 905.6032 933.2317 944.8441 962.4383 963.5970 980.1753 1010.6934 1016.7999 1056.9848 1063.2188 1065.1595 1075.9480 1124.1727 1135.1940 1150.6294 1172.5284 1175.3712 1188.0551 1206.5878 1207.7221 1216.8809 1234.5004 1263.9460 1268.0134 1284.8204 1287.6111 1301.7284 1318.8095 1319.4491 1343.1420 1352.7700 1367.3929 1373.0434 1386.8659 1423.0231 1444.3944 1459.0286 1469.1595 1476.8507 1481.9343 1487.0146 1491.5344 1508.1426 1549.2680 1555.6353 1569.0383 1580.5401 1632.2796 1645.5411 1664.4912 1666.1950 1709.7667 1750.7946 1838.8551 3040.9901 3044.0808 3056.8802 3099.5878 3101.0275 3119.3649 3133.9779 3140.3124 3147.9949 3155.1297 3162.8692 3186.6305 3235.9804 3290.0199 3576.4553 3627.3641 3691.3620 7.5608 7.9493 8.1263 6.2321 7.3338 6.8789 6.4649 5.1755 6.5790 6.6033 9.4309 5.4871 2.5989 6.5671 8.7215 6.2031 4.2284 8.4832 5.4111 2.3857 2.0571 2.3909 2.5465 3.7439 5.9707 4.3595 5.4171 5.4697 7.2392 6.4121 3.1062 3.5507 4.0764 1.6050 5.8829 3.2001 6.1125 6.7977 5.4370 6.6218 2.2754 3.2226 3.0054 1.5310 5.0403 7.2914 5.3912 4.9645 6.1504 5.8607 4.1584 5.1855 4.7483 9.8929 5.0905 5.7625 4.5193 4.9946 2.2890 3.2061 4.1648 3.6445 3.1655 3.5452 6.1706 7.5843 1.3282 5.8871 7.3678 5.5568 4.6903 4.7101 4.7301 2.4969 4.2006 2.9491 5.0387 1.4421 3.7464 4.9729 2.2929 2.8218 3.5424 1.5813 6.8090 4.0263 1.8093 2.2403 2.6162 1.2690 2.0371 1.6910 1.2281 1.7063 2.2235 1.4940 1.5367 1.3601 1.7011 1.4760 2.5442 2.3952 2.8542 2.2289 6.7944 6.0195 4.2915 1.2862 1.6246 1.1096 1.1437 2.8720 1.0485 1.4710 1.0654 1.0512 2.6280 4.3018 5.5183 3.1680 9.1073 1.4907 7.4571 11.1437 12.8406 10.1498 12.9217 1.0409 1.0307 1.0688 1.0976 1.0878 1.1080 1.0845 1.0942 1.0857 1.1011 1.1040 1.0905 1.0942 1.0952 1.0476 1.0786 1.1010 0.0002 0.0011 0.0019 0.0028 0.0041 0.0061 0.0086 0.0072 0.0174 0.0201 0.0348 0.0242 0.0148 0.0451 0.0762 0.0577 0.0397 0.1222 0.0847 0.0408 0.0383 0.0534 0.0678 0.1283 0.2255 0.1674 0.2133 0.2341 0.3357 0.3293 0.1642 0.2030 0.2452 0.0979 0.4435 0.2561 0.5143 0.6605 0.5530 0.7105 0.2933 0.4350 0.4204 0.2148 0.7786 1.2023 0.9900 0.9563 1.2012 1.1953 0.8755 1.1212 1.0511 2.4131 1.2810 1.5003 1.2240 1.3756 0.6642 0.9797 1.3073 1.1736 1.0790 1.2363 2.2244 2.8136 0.5002 2.2970 2.9289 2.2295 1.9850 2.0650 2.2144 1.2065 2.1555 1.5512 2.7499 0.7889 2.1207 2.9930 1.3967 1.8575 2.3593 1.0570 4.6442 2.9979 1.3737 1.7476 2.1192 1.0329 1.6941 1.4505 1.0554 1.4887 1.9965 1.4062 1.4558 1.3228 1.6617 1.4736 2.6071 2.4569 3.0337 2.4032 7.4850 6.6862 4.8633 1.5346 1.9970 1.3917 1.4544 3.6907 1.3567 1.9164 1.3965 1.4087 3.7164 6.1337 8.0042 4.6627 14.2965 2.3782 12.1726 18.2277 22.1162 18.3307 25.7433 5.6716 5.6273 5.8847 6.2133 6.1632 6.3519 6.2758 6.3576 6.3392 6.4584 6.5071 6.5245 6.7511 6.9843 7.8954 8.3616 8.8388 0.9939 0.8606 2.0154 2.8201 3.6746 2.4484 6.3875 2.9530 3.9306 2.0873 3.7044 5.7514 0.1278 13.5990 4.5378 8.9085 3.6156 5.2762 1.0923 1.4417 3.0158 8.0127 3.1986 23.4610 22.2578 0.6732 9.2234 3.2567 9.2932 11.5855 9.2226 14.8486 11.3563 38.1216 26.9236 5.1171 28.6390 6.5293 8.0740 9.8713 29.1953 9.6420 14.2804 508.8924 23.1829 6.6668 11.8101 41.9327 2.4942 11.3840 72.1467 32.8186 23.5039 27.9830 5.5709 9.0275 8.8809 49.9749 23.6841 82.0323 10.8538 53.0747 21.2704 28.9941 58.9775 37.2288 31.1597 24.2617 24.1983 2.1938 43.1859 25.3272 74.6204 13.1056 32.8347 67.7311 54.0597 14.6137 23.4232 72.7722 9.3290 51.6075 47.4853 17.2510 414.8366 77.0751 36.0347 10.8267 66.5574 1.0010 7.3469 50.6678 33.1271 40.6552 126.5904 31.2660 0.9509 53.1061 12.9356 38.7551 19.6484 220.7021 7.5072 346.4055 246.4871 259.4486 392.5628 8.5692 12.0651 11.3132 12.1995 35.3300 9.0939 62.9289 17.6339 38.4614 376.5222 200.2209 52.5765 241.3504 118.8725 352.5350 127.1678 24.5899 652.1298 503.7407 1289.4582 29.7710 105.0360 31.1029 31.5274 35.8727 49.3719 13.9396 2.2164 17.1300 1.2430 20.6798 27.1196 0.8603 7.7672 106.8821 69.0268 70.5900 -0.02 -0.00 0.01 0.09 -0.10 -0.05 0.19 0.05 0.04 -0.06 0.02 0.01 -0.05 0.02 0.02 -0.05 0.03 0.01 -0.05 0.01 -0.03 -0.21 0.02 0.03 -0.04 0.02 0.02 -0.05 0.02 0.02 -0.13 0.02 0.04 0.08 0.03 0.03 0.04 -0.09 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