Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 11-Oct-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 51 51 (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 371.2148031999997 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;7;8;9;10;2;3;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5827,-2.1971,.7823;-4.8267,-1.24,-.2086;7.9132,-.545,-.4394;-3.1464,-2.5544,.5615;9.1376,1.167,.974;-7.982,1.9968,-.4485;2.8955,.0538,-.2289;5.7758,.2806,-.0531;-2.7251,-.4469,-.4282;-6.7739,.5622,.9333;3.757,-1.1285,-.3188;3.5335,1.3687,-.128;5.1341,-.753,-.8614;4.8877,1.2622,.5738;1.5091,-.0717,-.2774;-4.9584,.123,-.6355;-3.5688,.508,-1.0957;-1.3074,-.3211,-.3773;-5.4556,.9593,.5356;.8517,-1.2142,.2373;.6992,.9409,-.844;7.164,.2806,.0876;-.5369,-1.3371,.1881;-.6894,.8178,-.8934;-3.4984,-1.5074,.0366;7.7476,1.3794,.9417;-7.9359,1.116,.4063;-9.1837,.5,.98;3.869,-1.5736,.6772;3.3216,-1.8799,-.9886;3.6655,1.7837,-1.1347;2.91,2.0649,.446;5.0488,-.3525,-1.8791;5.7725,-1.6414,-.9129;4.751,.9411,1.6136;5.3638,2.2461,.5929;-5.6691,.1664,-1.4685;-3.3293,1.5437,-.8382;-3.4602,.3584,-2.176;-4.8139,.8296,1.4141;-5.4687,2.0216,.2691;1.1487,1.8355,-1.2693;-.9499,-2.2445,.6068;-1.246,1.628,-1.3529;7.5494,2.3631,.5094;7.3541,1.3206,1.9594;-6.8542,-.1773,1.6255;9.4845,1.3293,.0799;-9.0997,.4092,2.0668;-9.3333,-.4907,.5424;-10.0457,1.1317,.7485; g16 Output=mol.log NProcShared=64 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 24 26 26 27 28 28 28 20 16 25 22 25 26 48 27 11 12 15 13 14 22 17 18 25 19 27 47 13 29 30 14 31 32 33 34 35 36 20 21 17 19 37 38 39 23 24 40 41 23 24 42 26 43 44 45 46 28 49 50 51 1.3407 1.4343 1.377 1.2331 1.223 1.4065 0.9727 1.2283 1.4656 1.465 1.3929 1.4606 1.4647 1.3953 1.4385 1.4242 1.3924 1.4331 1.3909 1.0161 1.527 1.0967 1.0967 1.529 1.0969 1.0968 1.097 1.0952 1.0968 1.0932 1.4151 1.415 1.5136 1.5225 1.0958 1.0938 1.096 1.3948 1.3948 1.0956 1.0953 1.3949 1.3949 1.0878 1.5091 1.0813 1.0851 1.0926 1.0927 1.5052 1.0938 1.0933 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 A91 A92 A93 A94 A95 16 26 11 11 12 13 13 14 17 17 18 19 19 27 7 7 7 13 13 29 7 7 7 14 14 31 8 8 8 11 11 33 8 8 8 12 12 35 7 7 20 2 2 2 17 17 19 9 9 9 16 16 38 9 9 23 10 10 10 16 16 40 1 1 15 15 15 24 3 3 8 18 18 20 18 18 21 2 2 4 5 5 5 22 22 45 6 6 10 27 27 27 49 49 50 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 26 26 26 27 27 27 28 28 28 28 28 28 25 48 12 15 15 14 22 22 18 25 25 27 47 47 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 20 21 21 17 19 37 19 37 37 16 38 39 38 39 39 23 24 24 16 40 41 40 41 41 15 23 23 24 42 42 8 26 26 20 43 43 21 44 44 4 9 9 22 45 46 45 46 46 10 28 28 49 50 51 50 51 51 109.0329 107.8275 118.182 120.6794 121.1131 116.4054 119.5309 124.0625 122.8064 109.5581 127.4598 123.5749 117.6075 118.8069 110.7026 109.3736 110.9029 109.2941 108.0283 108.4901 110.7821 109.1952 110.9902 109.9404 107.9086 107.9737 111.9358 106.8101 110.1179 110.4445 110.0545 107.3287 112.7843 106.5671 110.2785 110.1911 109.333 107.53 121.4988 121.2748 117.2264 104.3534 108.8455 108.87 113.2009 110.7456 110.5575 103.2108 113.011 107.9783 111.7343 110.8509 109.8527 120.0015 119.9981 120.0004 111.202 106.467 108.9816 111.1288 110.4562 108.4766 119.1087 119.5064 121.3848 121.3851 120.5682 118.0401 124.15 119.6298 116.2197 120.0011 123.8634 116.1355 120.0021 122.6235 117.3705 121.3551 109.172 129.4561 106.5721 108.924 109.0488 111.1892 110.4058 110.5862 125.4899 121.845 112.6564 110.4269 109.3729 109.6573 109.449 108.5933 109.3218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 25 25 25 16 16 48 48 48 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 22 22 22 13 13 13 22 22 22 13 13 14 14 18 18 18 25 25 25 17 17 25 25 17 17 18 18 27 27 27 47 47 47 19 19 47 47 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 21 21 7 7 20 20 2 2 2 19 19 19 37 37 37 2 2 2 17 17 17 37 37 37 9 9 24 24 9 9 23 23 1 1 15 15 15 15 42 42 3 3 3 8 8 8 6 6 6 10 10 10 2 2 2 2 2 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 16 16 16 25 25 26 26 26 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 17 17 17 17 17 17 18 18 18 18 25 25 25 25 19 19 19 19 19 19 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 17 19 37 4 9 22 45 46 13 29 30 13 29 30 14 31 32 14 31 32 20 21 20 21 11 33 34 11 33 34 12 35 36 12 35 36 3 26 3 26 16 38 39 16 38 39 23 24 23 24 2 4 2 4 16 40 41 16 40 41 6 28 6 28 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 1 23 1 23 24 42 24 42 9 38 39 9 38 39 9 38 39 10 40 41 10 40 41 10 40 41 20 43 20 43 21 44 21 44 18 43 18 43 18 44 18 44 5 45 46 5 45 46 49 50 51 49 50 51 19.5664 -101.5664 137.8516 171.3137 -10.0429 67.5697 -52.4756 -173.2472 -23.5373 96.9481 -143.4377 154.6451 -84.8695 34.7447 -29.647 91.5762 -149.5069 152.1789 -86.5979 32.319 31.9086 -148.1287 -149.9628 29.9999 -32.5613 88.4386 -155.3279 147.0483 -91.9517 24.2818 -21.925 99.1082 -144.4728 158.485 -80.4818 35.9372 0.4201 -179.8355 179.998 -0.2575 -168.4443 -47.5838 74.1327 16.0478 136.9083 -101.3752 -174.6331 5.337 0.0321 -179.9978 -4.5135 173.9861 -179.7565 -1.2569 -90.0057 148.8071 31.9897 88.7824 -32.4048 -149.2222 0.0011 178.9379 -178.7733 0.1635 56.5248 -62.3474 179.3273 -64.0079 177.1199 58.7946 178.1329 59.2607 -59.0646 54.1899 -64.7565 177.2658 -66.5926 174.461 56.4833 175.8774 56.931 -61.0467 -0.0625 179.967 179.9734 0.0029 -179.98 0.9708 -0.0158 -179.0649 -21.1827 -142.9077 94.2009 97.0102 -24.7148 -147.6062 -138.1778 100.0972 -22.7942 -64.6145 53.8011 174.2503 179.8363 -61.7481 58.7012 54.9226 173.3382 -66.2125 179.9655 -0.0983 -0.0046 179.9316 -179.9782 -0.7107 -0.0081 179.2594 -179.9633 0.0958 0.0071 -179.9338 0.0186 -179.2867 179.091 -0.2143 -1.7907 116.7813 -120.0864 178.4526 -62.9754 60.1569 -135.701 103.7955 -16.075 45.3181 -75.1854 164.9441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 51 1.00e+00 60 F Berny optimization. local minimum Step number 54 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00044 0.00051 0.00109 0.00185 0.00258 0.00366 0.00428 0.00515 0.00591 0.00934 0.01125 0.01341 0.01529 0.01578 0.01655 0.01786 0.01826 0.01886 0.01988 0.01996 0.02059 0.02126 0.02159 0.02164 0.02230 0.02811 0.02910 0.03571 0.03797 0.04101 0.04179 0.04373 0.04490 0.04527 0.05022 0.05354 0.05567 0.05624 0.05682 0.05734 0.06060 0.06115 0.06314 0.06816 0.06996 0.07724 0.07906 0.08025 0.08278 0.08393 0.08960 0.09142 0.09181 0.09228 0.09373 0.09390 0.09657 0.10598 0.11646 0.12629 0.12878 0.14081 0.15063 0.15827 0.16006 0.16012 0.16022 0.16119 0.16431 0.16541 0.18962 0.19345 0.19768 0.20647 0.21584 0.21926 0.22329 0.22710 0.22917 0.23486 0.23520 0.23797 0.24560 0.24714 0.24972 0.25161 0.25286 0.25451 0.27263 0.27477 0.28281 0.29045 0.29378 0.29806 0.30439 0.32004 0.32324 0.33626 0.33877 0.33978 0.34013 0.34050 0.34091 0.34106 0.34129 0.34154 0.34169 0.34222 0.34344 0.34369 0.34396 0.34437 0.34512 0.34528 0.34575 0.34728 0.35135 0.35271 0.35448 0.35677 0.35973 0.37018 0.37562 0.37961 0.40086 0.40590 0.40870 0.41820 0.42793 0.43285 0.44444 0.45056 0.45492 0.46083 0.46227 0.46374 0.47398 0.47497 0.48932 0.53123 0.54915 0.56050 0.58170 0.89693 0.91821 0.93901 -9.88909807e-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 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 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Displacement|RMS Displacement| 0.000000 0.000000 0.000037 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -9.055697e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 24 26 26 27 28 28 28 20 16 25 22 25 26 48 27 11 12 15 13 14 22 17 18 25 19 27 47 13 29 30 14 31 32 33 34 35 36 20 21 17 19 37 38 39 23 24 40 41 23 24 42 26 43 44 45 46 28 49 50 51 1.3611 1.4503 1.3636 1.2409 1.2162 1.4072 0.9785 1.2327 1.478 1.4595 1.3963 1.4679 1.4708 1.3498 1.4614 1.4157 1.3753 1.4488 1.363 1.0095 1.5273 1.0966 1.0919 1.5265 1.1024 1.0939 1.0969 1.0904 1.0972 1.0929 1.4092 1.406 1.5404 1.5279 1.0915 1.0944 1.0947 1.4054 1.4004 1.0968 1.0924 1.381 1.3955 1.083 1.5345 1.08 1.0829 1.101 1.0996 1.5174 1.092 1.0936 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 A91 A92 A93 A94 A95 16 26 11 11 12 13 13 14 17 17 18 19 19 27 7 7 7 13 13 29 7 7 7 14 14 31 8 8 8 11 11 33 8 8 8 12 12 35 7 7 20 2 2 2 17 17 19 9 9 9 16 16 38 9 9 23 10 10 10 16 16 40 1 1 15 15 15 24 3 3 8 18 18 20 18 18 21 2 2 4 5 5 5 22 22 45 6 6 10 27 27 27 49 49 50 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 26 26 26 27 27 27 28 28 28 28 28 28 25 48 12 15 15 14 22 22 18 25 25 27 47 47 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 20 21 21 17 19 37 19 37 37 16 38 39 38 39 39 23 24 24 16 40 41 40 41 41 15 23 23 24 42 42 8 26 26 20 43 43 21 44 44 4 9 9 22 45 46 45 46 46 10 28 28 49 50 51 50 51 51 110.7597 103.4306 115.7218 119.9068 118.3068 116.7544 119.9315 123.2349 122.1316 111.4204 126.1411 122.9274 117.7608 119.2342 111.4263 110.6353 109.8534 109.4236 107.9913 107.3901 110.4646 112.8449 108.9933 109.2114 108.0113 107.1508 110.6383 110.0507 107.9639 110.4294 109.9624 107.7176 110.0218 110.532 110.1008 109.5218 108.459 108.1565 121.5312 123.5112 114.8915 104.4984 109.1652 106.9445 113.4352 112.2388 110.1687 102.2968 110.9645 111.1354 111.8315 112.0506 108.5086 121.9143 119.8631 118.2113 112.3396 110.2248 107.2647 109.2568 109.2123 108.4487 118.5229 117.1827 124.2864 122.2463 119.6972 118.0529 123.4266 117.946 118.6274 119.4022 121.3428 119.2466 120.9349 120.9039 118.154 121.5944 109.4171 128.9884 109.0501 110.9274 110.8642 109.2726 109.7438 106.9515 122.6714 121.7758 115.5523 113.6364 108.7592 108.7781 108.9642 109.062 107.4619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 25 25 25 16 16 48 48 48 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 22 22 22 13 13 13 22 22 22 13 13 14 14 18 18 18 25 25 25 17 17 25 25 17 17 18 18 27 27 27 47 47 47 19 19 47 47 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 21 21 7 7 20 20 2 2 2 19 19 19 37 37 37 2 2 2 17 17 17 37 37 37 9 9 24 24 9 9 23 23 1 1 15 15 15 15 42 42 3 3 3 8 8 8 6 6 6 10 10 2 2 2 2 2 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 16 16 16 25 25 26 26 26 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 17 17 17 17 17 17 18 18 18 18 25 25 25 25 19 19 19 19 19 19 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 17 19 37 4 9 22 45 46 13 29 30 13 29 30 14 31 32 14 31 32 20 21 20 21 11 33 34 11 33 34 12 35 36 12 35 36 3 26 3 26 16 38 39 16 38 39 23 24 23 24 2 4 2 4 16 40 41 16 40 41 6 28 6 28 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 1 23 1 23 24 42 24 42 9 38 39 9 38 39 9 38 39 10 40 41 10 40 41 10 40 41 20 43 20 43 21 44 21 44 18 43 18 43 18 44 18 44 5 45 46 5 45 46 49 50 51 49 50 10.982 -110.6708 130.1547 175.2351 -4.8332 2.5488 -117.8421 123.4848 -16.9492 105.023 -136.5837 135.2154 -102.8124 15.5808 -39.8868 82.6832 -158.408 167.4828 -69.9471 48.9617 42.5559 -140.5553 -165.986 10.9028 -35.6564 86.6549 -156.0293 141.2128 -96.4759 20.8399 -20.5379 100.5439 -140.0238 162.7059 -76.2122 43.22 2.2008 -177.8261 178.8583 -1.1686 -175.7201 -56.3064 64.5299 10.2789 129.6925 -109.4711 175.622 -3.1368 -11.2975 169.9437 -3.9927 175.9324 -177.701 2.2242 -112.3174 125.5832 7.7006 64.4517 -57.6477 -175.5303 -1.7397 178.5209 -178.4633 1.7973 56.098 -65.9915 175.2705 -66.5725 171.338 52.6 176.8301 54.7406 -63.9974 60.1521 -61.5334 -179.3666 -64.5192 173.7953 55.9621 179.2705 57.5851 -60.2481 0.005 178.9476 -177.1355 1.8071 -177.8107 2.8932 -0.734 179.9699 -12.306 -131.1094 106.802 106.4883 -12.3151 -134.4037 -127.8343 113.3623 -8.7263 -58.7464 63.901 -177.6276 -174.8201 -52.1727 66.2987 58.4062 -178.9464 -60.475 -178.9169 0.0179 -0.1383 178.7964 179.9478 -1.049 1.1433 -179.8534 177.5488 -1.4085 -1.4068 179.6359 -0.6931 -179.7231 178.6141 -0.4159 -2.7203 118.6825 -124.3387 177.3051 -61.292 55.6867 -177.9636 60.484 -56.2724 1.7783 -119.7741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.2148031999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;7;8;9;10;2;3;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5827,-2.1971,.7823;-4.8267,-1.24,-.2086;7.9132,-.545,-.4394;-3.1464,-2.5544,.5615;9.1376,1.167,.974;-7.982,1.9968,-.4485;2.8955,.0538,-.2289;5.7758,.2806,-.0531;-2.7251,-.4469,-.4282;-6.7739,.5622,.9333;3.757,-1.1285,-.3188;3.5335,1.3687,-.128;5.1341,-.753,-.8614;4.8877,1.2622,.5738;1.5091,-.0717,-.2774;-4.9584,.123,-.6355;-3.5688,.508,-1.0957;-1.3074,-.3211,-.3773;-5.4556,.9593,.5356;.8517,-1.2142,.2373;.6992,.9409,-.844;7.164,.2806,.0876;-.5369,-1.3371,.1881;-.6894,.8178,-.8934;-3.4984,-1.5074,.0366;7.7476,1.3794,.9417;-7.9359,1.116,.4063;-9.1837,.5,.98;3.869,-1.5736,.6772;3.3216,-1.8799,-.9886;3.6655,1.7837,-1.1347;2.91,2.0649,.446;5.0488,-.3525,-1.8791;5.7725,-1.6414,-.9129;4.751,.9411,1.6136;5.3638,2.2461,.5929;-5.6691,.1664,-1.4685;-3.3293,1.5437,-.8382;-3.4602,.3584,-2.176;-4.8139,.8296,1.4141;-5.4687,2.0216,.2691;1.1487,1.8355,-1.2693;-.9499,-2.2445,.6068;-1.246,1.628,-1.3529;7.5494,2.3631,.5094;7.3541,1.3206,1.9594;-6.8542,-.1773,1.6255;9.4845,1.3293,.0799;-9.0997,.4092,2.0668;-9.3333,-.4907,.5424;-10.0457,1.1317,.7485; 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;7;8;9;10;2;3;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.537,-2.0779,1.2538;-4.7475,-1.1688,-.2997;7.8279,-.6217,-.7244;-3.0985,-2.5376,.3956;9.3117,1.16,.4218;-8.1692,2.1642,-.0731;2.9663,.0858,.2261;5.8176,.3142,-.1859;-2.6711,-.3405,-.2867;-6.9756,.3735,.6754;3.8192,-1.1075,.0436;3.6037,1.3686,-.0535;5.0573,-.786,-.7909;5.0383,1.3767,.4678;1.5832,-.0156,.064;-4.9073,.2237,-.6722;-3.4684,.7387,-.8658;-1.2631,-.2548,-.1655;-5.6706,.9538,.4318;.8586,-1.1076,.582;.8003,.9716,-.5599;7.1671,.2835,-.1918;-.5102,-1.2549,.4733;-.5867,.8635,-.6682;-3.4422,-1.4477,-.0207;7.9314,1.4241,.4934;-8.1399,1.0213,.3878;-9.4103,.2441,.6784;4.1288,-1.5132,1.0142;3.258,-1.8889,-.4728;3.6063,1.6203,-1.1267;3.052,2.1602,.4621;4.7703,-.5252,-1.8169;5.7097,-1.6583,-.8403;5.0338,1.2365,1.556;5.4795,2.353,.252;-5.4806,.2408,-1.6008;-3.2981,1.6801,-.3342;-3.2237,.887,-1.9224;-5.0736,.9439,1.3517;-5.8283,1.9926,.1332;1.2779,1.8457,-.9851;-.9821,-2.1293,.8964;-1.124,1.6611,-1.1661;7.6868,2.3755,-.0037;7.6038,1.5152,1.5391;-7.0115,-.5712,1.0295;9.3577,.3287,-.0925;-9.231,-.74,1.1163;-9.9688,.1218,-.2539;-10.0332,.8299,1.3596; Gaussian 16 GINC-ART GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.2148031999997 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;7;8;9;10;2;3;4;5;6;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51/rA:51nF0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.537,-2.0779,1.2538;-4.7475,-1.1688,-.2997;7.8279,-.6217,-.7244;-3.0985,-2.5376,.3956;9.3117,1.16,.4218;-8.1692,2.1642,-.0731;2.9663,.0858,.2261;5.8176,.3142,-.1859;-2.6711,-.3405,-.2867;-6.9756,.3735,.6754;3.8192,-1.1075,.0436;3.6037,1.3686,-.0535;5.0573,-.786,-.7909;5.0383,1.3767,.4678;1.5832,-.0156,.064;-4.9073,.2237,-.6722;-3.4684,.7387,-.8658;-1.2631,-.2548,-.1655;-5.6706,.9538,.4318;.8586,-1.1077,.582;.8003,.9716,-.5599;7.1671,.2835,-.1918;-.5102,-1.2549,.4733;-.5867,.8635,-.6682;-3.4422,-1.4477,-.0207;7.9314,1.4241,.4934;-8.1399,1.0213,.3878;-9.4103,.2441,.6784;4.1288,-1.5132,1.0142;3.258,-1.8889,-.4728;3.6063,1.6203,-1.1267;3.052,2.1602,.4621;4.7703,-.5252,-1.817;5.7097,-1.6583,-.8403;5.0338,1.2365,1.556;5.4795,2.353,.252;-5.4806,.2408,-1.6008;-3.2981,1.6801,-.3342;-3.2237,.887,-1.9224;-5.0736,.9439,1.3517;-5.8283,1.9926,.1332;1.2779,1.8457,-.9851;-.9821,-2.1293,.8964;-1.124,1.6611,-1.1661;7.6868,2.3755,-.0037;7.6038,1.5152,1.5391;-7.0115,-.5712,1.0295;9.3577,.3287,-.0925;-9.231,-.74,1.1163;-9.9688,.1218,-.2539;-10.0332,.8299,1.3596; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 24 26 26 27 28 28 28 20 16 25 22 25 26 48 27 11 12 15 13 14 22 17 18 25 19 27 47 13 29 30 14 31 32 33 34 35 36 20 21 17 19 37 38 39 23 24 40 41 23 24 42 26 43 44 45 46 28 49 50 51 1.3611 1.4503 1.3636 1.2409 1.2162 1.4072 0.9785 1.2327 1.478 1.4595 1.3963 1.4679 1.4708 1.3498 1.4614 1.4157 1.3753 1.4488 1.363 1.0095 1.5273 1.0966 1.0919 1.5265 1.1024 1.0939 1.0969 1.0904 1.0972 1.0929 1.4092 1.406 1.5404 1.5279 1.0915 1.0944 1.0947 1.4054 1.4004 1.0968 1.0924 1.381 1.3955 1.083 1.5345 1.08 1.0829 1.101 1.0996 1.5174 1.092 1.0936 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A89 A90 A91 A92 A93 A94 A95 16 26 11 11 12 13 13 14 17 17 18 19 19 27 7 7 7 13 13 29 7 7 7 14 14 31 8 8 8 11 11 33 8 8 8 12 12 35 7 7 20 2 2 2 17 17 19 9 9 9 16 16 38 9 9 23 10 10 10 16 16 40 1 1 15 15 15 24 3 3 8 18 18 20 18 18 21 2 2 4 5 5 5 22 22 45 6 6 10 27 27 27 49 49 50 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 26 26 26 27 27 27 28 28 28 28 28 28 25 48 12 15 15 14 22 22 18 25 25 27 47 47 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 20 21 21 17 19 37 19 37 37 16 38 39 38 39 39 23 24 24 16 40 41 40 41 41 15 23 23 24 42 42 8 26 26 20 43 43 21 44 44 4 9 9 22 45 46 45 46 46 10 28 28 49 50 51 50 51 51 110.7597 103.4306 115.7218 119.9068 118.3068 116.7544 119.9315 123.2349 122.1316 111.4204 126.1411 122.9274 117.7608 119.2342 111.4263 110.6353 109.8534 109.4236 107.9913 107.3901 110.4646 112.8449 108.9933 109.2114 108.0113 107.1508 110.6383 110.0507 107.9639 110.4294 109.9624 107.7176 110.0218 110.532 110.1008 109.5218 108.459 108.1565 121.5312 123.5112 114.8915 104.4984 109.1652 106.9445 113.4352 112.2388 110.1687 102.2968 110.9645 111.1354 111.8315 112.0506 108.5086 121.9143 119.8631 118.2113 112.3396 110.2248 107.2647 109.2568 109.2123 108.4487 118.5229 117.1827 124.2864 122.2463 119.6972 118.0529 123.4266 117.946 118.6274 119.4022 121.3428 119.2466 120.9349 120.9039 118.154 121.5944 109.4171 128.9884 109.0501 110.9274 110.8642 109.2726 109.7438 106.9515 122.6714 121.7758 115.5523 113.6364 108.7592 108.7781 108.9642 109.062 107.4619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 25 25 25 16 16 48 48 48 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 22 22 22 13 13 13 22 22 22 13 13 14 14 18 18 18 25 25 25 17 17 25 25 17 17 18 18 27 27 27 47 47 47 19 19 47 47 7 7 7 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 7 7 21 21 7 7 20 20 2 2 2 19 19 19 37 37 37 2 2 2 17 17 17 37 37 37 9 9 24 24 9 9 23 23 1 1 15 15 15 15 42 42 3 3 3 8 8 8 6 6 6 10 10 10 2 2 2 2 2 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 27 27 27 27 27 27 16 16 16 25 25 26 26 26 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 17 17 17 17 17 17 18 18 18 18 25 25 25 25 19 19 19 19 19 19 27 27 27 27 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 21 21 21 21 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 26 26 26 26 26 26 28 28 28 28 28 28 17 19 37 4 9 22 45 46 13 29 30 13 29 30 14 31 32 14 31 32 20 21 20 21 11 33 34 11 33 34 12 35 36 12 35 36 3 26 3 26 16 38 39 16 38 39 23 24 23 24 2 4 2 4 16 40 41 16 40 41 6 28 6 28 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 1 23 1 23 24 42 24 42 9 38 39 9 38 39 9 38 39 10 40 41 10 40 41 10 40 41 20 43 20 43 21 44 21 44 18 43 18 43 18 44 18 44 5 45 46 5 45 46 49 50 51 49 50 51 10.982 -110.6708 130.1547 175.2351 -4.8332 2.5488 -117.8421 123.4848 -16.9492 105.023 -136.5837 135.2154 -102.8124 15.5808 -39.8868 82.6832 -158.408 167.4828 -69.9471 48.9617 42.5559 -140.5553 -165.986 10.9028 -35.6564 86.6549 -156.0293 141.2128 -96.4759 20.8399 -20.5379 100.5439 -140.0238 162.7059 -76.2122 43.22 2.2008 -177.8261 178.8583 -1.1686 -175.7201 -56.3064 64.5299 10.2789 129.6925 -109.4711 175.622 -3.1368 -11.2975 169.9437 -3.9927 175.9324 -177.701 2.2242 -112.3174 125.5832 7.7006 64.4517 -57.6477 -175.5303 -1.7397 178.5209 -178.4633 1.7973 56.098 -65.9915 175.2705 -66.5725 171.338 52.6 176.8301 54.7406 -63.9974 60.1521 -61.5334 -179.3666 -64.5192 173.7953 55.9621 179.2705 57.5851 -60.2481 0.005 178.9476 -177.1355 1.8071 -177.8107 2.8932 -0.734 179.9699 -12.306 -131.1094 106.802 106.4883 -12.3151 -134.4037 -127.8343 113.3623 -8.7263 -58.7464 63.901 -177.6276 -174.8201 -52.1727 66.2987 58.4062 -178.9464 -60.475 -178.9169 0.0179 -0.1383 178.7964 179.9478 -1.049 1.1433 -179.8534 177.5488 -1.4085 -1.4068 179.6359 -0.6931 -179.7231 178.6141 -0.4159 -2.7203 118.6825 -124.3387 177.3051 -61.292 55.6867 -177.9636 60.484 -56.2724 1.7783 -119.7741 123.4695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00041 0.00053 0.00063 0.00176 0.00268 0.00293 0.00305 0.00392 0.00450 0.00489 0.00496 0.00803 0.01127 0.01239 0.01243 0.01611 0.01682 0.01763 0.01813 0.01844 0.02013 0.02166 0.02417 0.02455 0.02568 0.02599 0.03267 0.03640 0.03753 0.03967 0.04070 0.04134 0.04172 0.04362 0.04416 0.04487 0.04562 0.04666 0.04716 0.05026 0.05324 0.05385 0.05754 0.06163 0.06228 0.06283 0.06784 0.07155 0.07392 0.07524 0.07955 0.08149 0.08430 0.08453 0.09241 0.09516 0.09973 0.10189 0.10698 0.11172 0.11342 0.11416 0.11989 0.12261 0.12368 0.12617 0.13568 0.13748 0.13896 0.14188 0.16645 0.17653 0.17901 0.18502 0.18993 0.19484 0.19785 0.20150 0.20256 0.20748 0.20963 0.21248 0.21329 0.22280 0.22531 0.23016 0.23399 0.23820 0.24101 0.25193 0.25376 0.26151 0.26417 0.26969 0.27442 0.28064 0.28970 0.29486 0.30957 0.31288 0.31777 0.32431 0.32614 0.32770 0.32819 0.33045 0.33190 0.33309 0.33412 0.33796 0.34008 0.34152 0.34228 0.34374 0.34436 0.34491 0.34726 0.34862 0.34989 0.35162 0.35486 0.35602 0.35734 0.36034 0.36834 0.37107 0.37388 0.37897 0.38719 0.39962 0.41229 0.41788 0.41996 0.44153 0.45871 0.47253 0.47503 0.48610 0.48733 0.49424 0.51715 0.52230 0.56310 0.76380 0.79808 0.84069 Angle between quadratic step and forces= 75.63 degrees. 1 2 0.00020441 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A89 A90 A91 A92 A93 A94 A95 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.57216 2.74058 2.57683 2.34489 2.29832 2.65916 1.84913 2.32945 2.79302 2.75801 2.63854 2.77387 2.77948 2.55077 2.76169 2.67532 2.59892 2.73788 2.57574 1.90766 2.88618 2.07231 2.06343 2.88458 2.08321 2.06724 2.07289 2.06053 2.07341 2.06534 2.66308 2.65693 2.91094 2.88731 2.06270 2.06818 2.06874 2.65573 2.64631 2.07257 2.06425 2.60977 2.63711 2.04664 2.89969 2.04083 2.04635 2.08059 2.07795 2.86741 2.06349 2.06668 2.06598 1.93312 1.80520 2.01973 2.09277 2.06484 2.03775 2.09320 2.15086 2.13160 1.94465 2.20158 2.14549 2.05531 2.08103 1.94475 1.93095 1.91730 1.90980 1.88480 1.87431 1.92797 1.96951 1.90229 1.90610 1.88515 1.87013 1.93100 1.92075 1.88433 1.92736 1.91921 1.88003 1.92024 1.92915 1.92162 1.91152 1.89297 1.88769 2.12112 2.15568 2.00523 1.82384 1.90529 1.86653 1.97982 1.95894 1.92281 1.78542 1.93670 1.93968 1.95183 1.95565 1.89383 2.12781 2.09201 2.06318 1.96070 1.92379 1.87212 1.90689 1.90611 1.89279 2.06861 2.04522 2.16921 2.13360 2.08911 2.06041 2.15420 2.05855 2.07044 2.08396 2.11783 2.08125 2.11071 2.11017 2.06218 2.12222 1.90969 2.25127 1.90328 1.93605 1.93495 1.90717 1.91539 1.86666 2.14102 2.12539 2.01677 1.98333 1.89821 1.89854 1.90178 1.90349 1.87556 0.19167 -1.93157 2.27163 3.05843 -0.08435 0.04448 -2.05673 2.15522 -0.29582 1.83300 -2.38384 2.35995 -1.79442 0.27194 -0.69616 1.44309 -2.76474 2.92313 -1.22081 0.85454 0.74274 -2.45315 -2.89700 0.19029 -0.62232 1.51241 -2.72323 2.46463 -1.68382 0.36373 -0.35845 1.75482 -2.44388 2.83975 -1.33015 0.75433 0.03841 -3.10365 3.12167 -0.02040 -3.06689 -0.98273 1.12626 0.17940 2.26356 -1.91063 3.06518 -0.05475 -0.19718 2.96608 -0.06969 3.07060 -3.10147 0.03882 -1.96031 2.19184 0.13440 1.12490 -1.00614 -3.06358 -0.03036 3.11578 -3.11477 0.03137 0.97909 -1.15177 3.05905 -1.16191 2.99041 0.91804 3.08627 0.95540 -1.11697 1.04985 -1.07396 -3.13054 -1.12607 3.03330 0.97672 3.12886 1.00505 -1.05153 0.00009 3.12322 -3.09160 0.03154 -3.10338 0.05050 -0.01281 3.14107 -0.21478 -2.28829 1.86405 1.85857 -0.21494 -2.34579 -2.23113 1.97855 -0.15230 -1.02532 1.11528 -3.10019 -3.05119 -0.91059 1.15713 1.01938 -3.12320 -1.05549 -3.12269 0.00031 -0.00241 3.12059 3.14068 -0.01831 0.01995 -3.13903 3.09881 -0.02458 -0.02455 3.13524 -0.01210 -3.13676 3.11740 -0.00726 -0.04748 2.07140 -2.17012 3.09456 -1.06975 0.97192 -3.10605 1.05565 -0.98214 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0.000010 0.000060 0.000040 YES YES NO NO -1.872776e-10 6-31G(d,p) (6D, 7F) 51 51 51 1.00e+00 60 F 0.7182285 0.0438452 0.0422036 1 -1394.81683681 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 4.48D-14 1.00D-09 XBig12= 3.17D+02 8.99D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 4.48D-14 1.00D-09 XBig12= 4.16D+01 9.19D-01. 153 vectors produced by pass 2 Test12= 4.48D-14 1.00D-09 XBig12= 2.70D-01 3.97D-02. 153 vectors produced by pass 3 Test12= 4.48D-14 1.00D-09 XBig12= 9.57D-04 2.97D-03. 153 vectors produced by pass 4 Test12= 4.48D-14 1.00D-09 XBig12= 1.52D-06 8.61D-05. 108 vectors produced by pass 5 Test12= 4.48D-14 1.00D-09 XBig12= 1.42D-09 1.78D-06. 18 vectors produced by pass 6 Test12= 4.48D-14 1.00D-09 XBig12= 1.29D-12 6.70D-08. 3 vectors produced by pass 7 Test12= 4.48D-14 1.00D-09 XBig12= 1.24D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 894 with 156 vectors. Isotropic polarizability for W= 0.000000 303.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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0.90849 0.91749 0.91970 0.92520 0.93125 0.93372 0.93631 0.96022 0.96338 0.97009 0.97808 0.98367 0.99421 1.00003 1.00838 1.01246 1.01431 1.02844 1.03512 1.04065 1.06202 1.06698 1.08791 1.09469 1.10549 1.12198 1.12387 1.13220 1.16404 1.18107 1.18817 1.19908 1.20471 1.21808 1.23510 1.24040 1.24556 1.24793 1.25879 1.26522 1.26677 1.30102 1.30387 1.31866 1.32012 1.33448 1.34263 1.35755 1.36352 1.37335 1.38426 1.38998 1.39216 1.39392 1.40752 1.41150 1.41702 1.42437 1.44156 1.44811 1.46353 1.48621 1.49993 1.51532 1.51949 1.55415 1.56553 1.57264 1.59081 1.59967 1.60042 1.61011 1.61925 1.63578 1.65626 1.67123 1.67277 1.68738 1.69243 1.69598 1.70263 1.71557 1.72492 1.72858 1.74529 1.74909 1.75810 1.77354 1.77906 1.79171 1.79282 1.79952 1.80239 1.80360 1.80934 1.81008 1.82016 1.82981 1.83632 1.84152 1.84521 1.84751 1.85578 1.86042 1.86410 1.87024 1.87674 1.87895 1.88987 1.89506 1.91133 1.92075 1.92525 1.93267 1.93671 1.94090 1.94422 1.94946 1.96245 1.96513 1.98132 1.98877 1.99807 2.00351 2.01208 2.02033 2.02347 2.03382 2.04300 2.04401 2.04663 2.05720 2.07224 2.07686 2.08124 2.08981 2.09008 2.10047 2.10757 2.12588 2.12808 2.14526 2.14957 2.16374 2.16685 2.17782 2.18655 2.18983 2.20076 2.20767 2.22075 2.22971 2.23908 2.25416 2.25983 2.26770 2.27152 2.28217 2.29808 2.30182 2.30404 2.31145 2.33120 2.33833 2.34126 2.34759 2.37454 2.38101 2.38348 2.39069 2.41436 2.42371 2.43426 2.44469 2.45284 2.45805 2.46391 2.47510 2.47715 2.48673 2.49242 2.50946 2.52168 2.52610 2.53833 2.54759 2.55960 2.56430 2.57389 2.58002 2.58337 2.58538 2.59612 2.60196 2.61086 2.61227 2.63214 2.64258 2.65220 2.65805 2.66367 2.67581 2.67862 2.68455 2.68921 2.70579 2.71217 2.72563 2.73203 2.74033 2.74366 2.75434 2.77009 2.77281 2.78176 2.78579 2.79384 2.80682 2.80964 2.82172 2.82719 2.83454 2.84405 2.85498 2.86264 2.86493 2.87659 2.88554 2.90555 2.91559 2.91944 2.92295 2.93273 2.95266 2.95875 2.98403 2.98910 3.00008 3.00872 3.07915 3.08751 3.11256 3.12661 3.13163 3.16943 3.19470 3.20513 3.21186 3.23664 3.25292 3.26566 3.27279 3.28794 3.29457 3.30090 3.32126 3.34969 3.34997 3.42392 3.42410 3.43679 3.44085 3.45846 3.46057 3.47702 3.48386 3.48841 3.49771 3.50383 3.52082 3.53346 3.76416 3.95888 4.03939 4.04971 4.05872 4.08619 4.10759 4.12368 4.13346 4.14943 4.15424 4.26090 4.28676 4.31739 4.33894 4.40594 4.41227 4.44422 4.44764 4.49338 4.57448 4.58246 4.58622 4.62608 4.65165 4.73330 4.79905 4.83997 5.63997 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 51 F O O O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.309334 -0.507591 -0.579630 -0.542995 -0.590982 -0.568069 -0.540674 -0.455589 -0.601751 -0.519612 -0.046175 -0.060788 -0.066231 -0.053780 0.271582 0.123422 -0.049764 0.313862 -0.049858 0.308242 -0.162960 0.550908 -0.175652 -0.152673 0.794557 0.011127 0.568934 -0.394768 0.124666 0.131251 0.122924 0.138639 0.137576 0.145952 0.144253 0.143957 0.145603 0.153422 0.155132 0.134173 0.152116 0.116028 0.133420 0.115943 0.127896 0.127706 0.290534 0.321900 0.124099 0.150129 0.148924 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F O O O O O N N N N C C C C C C C C C C C C C C C C C C -0.309334 -0.507591 -0.579630 -0.542995 -0.269082 -0.568069 -0.540674 -0.455589 -0.601751 -0.229078 0.209741 0.200775 0.217297 0.234430 0.271582 0.269025 0.258790 0.313862 0.236430 0.308242 -0.046932 0.550908 -0.042232 -0.036730 0.794557 0.266729 0.568934 0.028384 0.00000 439.087 1.732 278.323 10.619 -29.146 194.197 435.661 -6.252 346.639 15.194 -44.073 235.324 -5.8212 -0.6012 -0.0012 0.0003 0.0013 2.6152 7.6424 12.7746 19.1619 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.4066 12.5377 18.9544 25.6368 34.0522 40.9238 51.8462 66.2594 74.0829 83.5554 87.1133 100.7042 124.4477 134.0461 145.8209 164.9669 170.6011 180.0296 221.4791 243.7011 258.1466 267.7120 285.6758 298.8616 313.4602 317.7118 336.6350 363.9735 370.0208 409.0470 429.7772 439.6681 461.0929 468.3009 471.9207 496.1955 506.4089 509.5951 558.7157 576.4775 580.2486 605.7914 613.8526 630.2132 645.1564 648.3946 654.4505 689.7335 707.1276 727.2070 733.8251 770.8107 788.6170 808.5895 857.0935 869.6534 882.8055 886.4673 914.2145 922.3047 929.0247 961.7608 984.6885 991.8069 1008.0318 1030.9563 1033.4677 1046.5740 1055.0667 1057.5411 1061.1502 1094.7299 1100.4721 1109.0509 1122.4553 1123.9133 1132.3770 1142.1467 1171.3502 1198.4055 1222.0743 1227.8970 1235.1747 1245.4923 1249.8493 1257.5930 1264.0028 1272.0985 1290.2085 1293.2953 1296.9825 1305.0416 1312.7223 1335.0492 1341.9497 1357.3721 1373.4961 1378.6630 1388.9597 1404.6441 1406.4327 1409.7496 1422.3275 1423.7844 1434.7242 1450.1137 1476.4896 1478.7115 1484.0185 1488.9540 1493.1930 1506.4163 1510.0715 1514.7559 1521.3033 1526.7947 1536.6446 1555.1692 1557.5448 1611.8418 1678.2592 1709.4310 1740.8122 1807.1891 2974.6154 2999.7092 3030.1508 3036.3405 3040.7723 3049.6079 3049.9333 3056.2609 3063.8865 3092.4035 3099.3336 3110.3096 3117.1447 3118.3440 3137.0760 3137.4960 3145.6552 3150.4702 3221.2556 3234.8827 3267.8536 3597.1156 3648.5836 5.8821 6.6415 6.6773 4.2292 3.9517 5.4546 1.3506 4.9472 3.5538 4.7392 4.4822 4.6457 2.4925 4.8851 6.1304 6.1915 4.0020 4.0991 5.6802 6.6504 5.1354 4.1613 3.3773 2.1636 2.5481 4.3099 7.6938 4.7892 4.2631 4.9391 1.1821 4.0469 2.3827 3.2242 1.4582 4.3278 3.5002 3.6298 4.0302 6.0524 2.8879 4.6195 3.9922 2.6491 5.4638 3.1988 2.3333 5.4759 5.1560 4.4758 11.4397 5.9339 4.4218 1.4768 4.5453 1.3203 1.6537 3.1448 2.5608 2.6170 1.4547 3.2161 2.5035 2.2638 1.7657 2.0089 3.0992 2.6580 2.0905 1.8744 2.2480 3.5248 2.0867 1.9632 4.2083 2.5229 2.4424 2.5577 2.7188 2.7923 2.2650 1.8175 1.1807 1.7010 2.0884 1.3605 1.0928 1.5745 2.1150 1.3297 1.3995 1.2998 1.6445 1.7265 1.8182 2.4721 1.3724 1.4799 2.1798 1.3950 1.2496 1.4289 1.5304 1.5234 1.7040 2.5512 1.0493 1.0932 4.0969 1.0838 1.7674 1.1089 1.0960 1.1133 1.3383 1.1403 1.1207 2.1758 2.4101 7.5457 6.9071 8.4047 8.6175 12.2703 1.0725 1.0605 1.1011 1.0693 1.0679 1.0684 1.0669 1.0586 1.0354 1.0912 1.1079 1.0989 1.0978 1.0891 1.0979 1.1013 1.0945 1.1051 1.0874 1.0936 1.0915 1.0644 1.0782 0.0002 0.0006 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6.8673 8.1145 8.4569 4.3668 0.9681 1.5009 15.3934 1.0537 4.5085 12.9253 1.3981 6.9630 5.3857 1.0314 0.2791 9.6146 2.4944 8.6360 3.7265 2.0134 19.9107 2.2942 2.5961 3.4845 0.7170 10.4319 9.2467 16.8926 14.9645 8.9214 48.0081 5.4443 13.9642 73.8300 5.2707 52.9113 8.0523 86.3544 13.3131 24.3631 17.7370 1.0901 1.4616 48.2461 7.9795 7.7494 3.3651 26.6998 2.5891 3.7118 6.2623 16.3893 0.5900 32.6292 40.2720 20.4986 47.7909 13.9724 36.6141 5.3898 35.4608 53.4511 4.8047 6.9723 20.7301 38.6178 1.9570 1.5408 4.1051 3.5360 156.6755 71.0775 27.2967 2.9804 135.5905 43.7608 9.9763 156.3892 150.1306 82.1208 28.9170 54.1637 162.2916 167.5618 13.4895 15.2084 659.0323 41.0555 20.3425 2.8276 96.5708 47.3434 1.9837 111.9632 54.9705 86.7381 133.6975 37.0710 125.8971 19.7612 19.9277 202.4502 52.0412 29.8982 18.8525 472.7794 206.6363 60.8126 336.3842 17.2484 21.1363 20.6549 24.0548 30.7032 108.6615 3.3718 7.0718 5.6122 134.9814 133.2929 804.1703 77.7996 25.0431 1.6995 533.1330 456.3280 813.6574 92.2467 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