Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 20-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 46 46 (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 312.1955999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1566,.2297,-.2887;1.6664,2.5626,-.1971;2.0604,-2.1349,.6488;5.7084,-.8584,-.6723;-4.7269,.643,-.8657;-4.4875,-1.7096,-.4017;-3.4021,2.2308,.2954;-6.026,-.9473,-2.001;-.7026,.1823,1.2456;-2.088,.1656,1.7973;.0448,-.9946,1.2011;-.1538,1.3752,.7747;1.8896,.2141,.215;-3.1592,-.1101,.7613;1.1423,1.391,.2594;1.3409,-.9787,.6858;-3.7726,.8843,.0571;4.2154,.484,.6315;-3.5407,-1.3961,.507;5.5375,.4369,-.1098;-5.031,-.657,-1.0421;1.4579,2.873,-1.5735;1.9454,-2.9322,-.5281;6.9249,-.9535,-1.4;-2.2915,1.0869,2.3558;-2.1539,-.6061,2.5788;-.3759,-1.928,1.5676;-.719,2.3017,.8171;4.2022,-.2847,1.4135;4.0811,1.4688,1.0928;-3.1044,-2.2451,1.0217;5.5342,1.1774,-.9182;6.3608,.6545,.5793;-3.8711,2.9232,-.2773;-3.1619,2.5144,1.2359;.3882,2.961,-1.7889;1.9087,2.108,-2.2135;1.9375,3.8326,-1.7847;2.2881,-2.375,-1.4057;.9105,-3.2591,-.6705;2.578,-3.8157,-.4064;-6.464,-.1903,-2.5074;-6.2893,-1.9086,-2.1686;7.7806,-.7707,-.7429;7.0057,-1.966,-1.8044;6.9305,-.2438,-2.2331; g16 Output=mol.log NProcShared=16 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 18 18 18 19 20 20 22 22 22 23 23 23 24 24 24 13 18 15 22 16 23 20 24 17 21 19 21 17 34 35 21 42 43 10 11 12 14 25 26 16 27 15 28 15 16 17 19 20 29 30 31 32 33 36 37 38 39 40 41 44 45 46 1.3635 1.4257 1.3622 1.4263 1.3623 1.4262 1.4225 1.4207 1.3492 1.3467 1.3492 1.3467 1.4167 1.0136 1.0113 1.412 1.0106 1.0107 1.4913 1.3949 1.395 1.5155 1.0964 1.1003 1.3949 1.0874 1.3949 1.0861 1.3948 1.3948 1.3642 1.3653 1.5165 1.0966 1.0957 1.0845 1.0963 1.0955 1.0947 1.0946 1.0934 1.0946 1.0946 1.0934 1.0943 1.0933 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 16 20 17 19 17 17 34 21 21 42 10 10 11 9 9 9 14 14 25 9 9 16 9 9 15 1 1 15 10 10 17 2 2 12 3 3 11 5 5 7 1 1 1 20 20 29 6 6 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109.6855 109.9717 109.3871 126.9495 116.5218 116.5286 110.5007 110.6067 108.2575 110.0951 108.6667 108.6509 110.5973 110.5207 108.2532 110.1046 108.6282 108.6728 110.5375 108.3452 110.5408 108.605 110.1684 108.5788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 22 22 15 15 15 23 23 16 16 16 24 24 24 20 20 20 21 21 17 17 21 21 19 19 34 34 35 35 42 42 43 43 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 25 25 26 26 9 9 27 27 9 9 28 28 1 1 16 16 1 1 15 15 10 10 19 19 10 10 17 17 1 1 1 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 18 18 18 15 15 22 22 22 16 16 23 23 23 20 20 20 24 24 24 17 17 21 21 19 19 21 21 17 17 17 17 21 21 21 21 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 15 16 20 29 30 12 13 36 37 38 11 13 39 40 41 18 32 33 44 45 46 7 14 6 8 14 31 5 8 5 14 5 14 5 6 5 6 14 25 26 14 25 26 16 27 16 27 15 28 15 28 17 19 17 19 17 19 3 13 3 13 2 13 2 13 2 12 2 12 3 11 3 11 5 7 5 7 6 31 6 31 4 32 33 4 32 33 4 32 33 90.0021 -89.9986 179.0364 59.253 -60.3963 -90.004 90.0026 61.3573 -60.8155 -179.7505 90.0329 -90.0066 60.9652 -61.2267 179.8644 179.0263 59.3678 -60.3985 60.87 179.7621 -61.3756 -179.9821 -0.0165 0.0136 -179.985 -0.0035 179.9907 -0.0039 179.9947 -1.8455 178.1876 144.2261 -35.7408 -0.0429 179.9584 -179.9559 0.0454 -90.0358 143.1694 31.199 90.0014 -36.7935 -148.7639 -179.9612 -0.0454 0.0017 179.9175 179.9621 0.8885 -0.0008 -179.0744 -90.018 89.9918 36.1852 -143.8051 148.3901 -31.6001 179.9608 0.0 0.0443 -179.9165 -179.9953 -0.0018 -0.9074 179.086 -0.0038 -179.9972 179.9969 0.0035 0.0378 179.9981 -179.963 -0.0026 -179.9801 -0.0148 0.0103 179.9756 179.9911 -0.0027 0.0004 -179.9934 -60.8684 58.2995 178.6395 58.5007 177.6687 -61.9914 178.5473 -62.2848 58.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 46 1.00e+00 60 F Berny optimization. local minimum Step number 84 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00206 0.00299 0.00448 0.00489 0.00690 0.00794 0.00858 0.00931 0.01071 0.01263 0.01387 0.01432 0.01530 0.01646 0.01683 0.02020 0.02153 0.02173 0.02204 0.02213 0.02250 0.02289 0.02373 0.02455 0.02590 0.02724 0.02877 0.03662 0.03944 0.05186 0.05339 0.05628 0.05850 0.05947 0.06104 0.06541 0.10022 0.10077 0.10198 0.10470 0.10477 0.10645 0.10737 0.11103 0.11208 0.12884 0.13299 0.13665 0.13851 0.15473 0.15683 0.15826 0.15944 0.15958 0.15978 0.15996 0.16005 0.16011 0.16041 0.16068 0.16144 0.16170 0.16373 0.16618 0.19316 0.21613 0.22004 0.22377 0.22944 0.23494 0.23699 0.23718 0.24581 0.24786 0.24952 0.25022 0.25044 0.25310 0.25541 0.26141 0.26297 0.27060 0.29549 0.30820 0.31264 0.32984 0.33688 0.33979 0.33991 0.34119 0.34164 0.34181 0.34269 0.34286 0.34288 0.34313 0.34321 0.34352 0.34426 0.34443 0.34474 0.35114 0.35355 0.35488 0.36083 0.39418 0.40316 0.41400 0.41428 0.41856 0.42296 0.42707 0.42802 0.44959 0.45474 0.45821 0.45870 0.45995 0.46340 0.46657 0.47786 0.48716 0.49439 0.50720 0.51451 0.52028 0.53045 0.53970 0.55148 0.55590 0.60073 -7.19971156e-13 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.60289 2.72394 2.59958 2.71429 2.59668 2.72229 2.67850 2.67927 2.53515 2.54073 2.53830 2.54265 2.58262 1.90968 1.90857 2.59336 1.90759 1.90762 2.88254 2.64544 2.64405 2.85527 2.07381 2.07329 2.63720 2.05090 2.64254 2.05255 2.65283 2.66165 2.68829 2.61899 2.85638 2.07023 2.07285 2.06051 2.08152 2.08252 2.07191 2.06526 2.06245 2.06250 2.07059 2.06276 2.07887 2.06381 2.07860 1.99703 2.01468 2.03539 1.96408 2.04024 2.00196 2.01777 2.06905 2.01587 2.02751 2.02115 2.02248 2.10781 2.10300 2.07235 2.01199 1.89216 1.89924 1.91897 1.88518 1.84942 2.11169 2.10906 2.06243 2.10882 2.11161 2.06246 2.08986 2.11739 2.07586 2.14450 2.13823 1.99992 2.07013 2.11133 2.09999 2.05812 2.12611 2.09721 2.03372 2.12979 2.11883 1.89414 1.91719 1.91237 1.92348 1.91334 1.90330 2.18369 2.02128 2.07819 1.90868 1.93365 1.93238 1.91540 1.89582 1.87733 2.21076 2.03293 2.03878 1.93113 1.94117 1.85337 1.91524 1.90748 1.91435 1.94538 1.92734 1.84536 1.92154 1.91709 1.90545 1.94779 1.87293 1.94856 1.90152 1.89020 1.90199 1.78430 -1.37054 3.07492 0.97097 -1.11953 -1.97609 1.22866 1.04977 -1.08364 3.11781 2.12065 -1.08431 1.26192 -0.87980 -2.93880 3.10567 0.99222 -1.08916 1.05476 3.13676 -1.06341 -3.09743 0.00064 0.00026 -3.09919 -0.00179 3.13250 0.00026 3.09959 -0.24846 2.93636 -2.75373 0.43110 -0.36440 2.81506 -2.82628 0.35318 -0.86971 -3.02873 1.25055 2.27907 0.12005 -1.88386 -3.11285 0.02988 0.02168 -3.11877 3.10780 -0.00730 -0.02675 3.14133 -1.15743 2.02125 0.98739 -2.11712 2.99792 -0.10659 3.08228 0.00296 -0.06042 -3.13974 -3.07167 0.00720 0.04416 3.12303 -0.05955 -3.13692 3.09498 0.01762 0.05528 3.13211 -3.09946 -0.02263 -3.10912 -0.01315 -0.00192 3.09405 3.10991 -0.02417 0.00257 -3.13151 -1.21963 0.90486 2.95283 0.88042 3.00491 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-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.60289 2.72394 2.59958 2.71429 2.59668 2.72229 2.67850 2.67927 2.53515 2.54073 2.53830 2.54265 2.58262 1.90968 1.90857 2.59336 1.90759 1.90762 2.88254 2.64544 2.64405 2.85527 2.07381 2.07329 2.63720 2.05090 2.64254 2.05255 2.65283 2.66165 2.68829 2.61899 2.85638 2.07023 2.07285 2.06051 2.08152 2.08252 2.07191 2.06526 2.06245 2.06250 2.07059 2.06276 2.07887 2.06381 2.07860 1.99703 2.01468 2.03539 1.96408 2.04024 2.00196 2.01777 2.06905 2.01587 2.02751 2.02116 2.02248 2.10781 2.10300 2.07235 2.01199 1.89216 1.89924 1.91897 1.88518 1.84942 2.11169 2.10906 2.06243 2.10882 2.11161 2.06246 2.08986 2.11739 2.07586 2.14450 2.13823 1.99992 2.07013 2.11133 2.09999 2.05812 2.12611 2.09721 2.03372 2.12979 2.11883 1.89414 1.91719 1.91237 1.92348 1.91334 1.90330 2.18369 2.02128 2.07819 1.90868 1.93365 1.93238 1.91540 1.89582 1.87733 2.21076 2.03293 2.03878 1.93113 1.94117 1.85337 1.91524 1.90748 1.91435 1.94538 1.92734 1.84536 1.92154 1.91709 1.90545 1.94779 1.87293 1.94856 1.90152 1.89020 1.90199 1.78429 -1.37056 3.07492 0.97097 -1.11953 -1.97609 1.22866 1.04977 -1.08364 3.11781 2.12066 -1.08431 1.26192 -0.87979 -2.93879 3.10567 0.99222 -1.08916 1.05476 3.13676 -1.06341 -3.09743 0.00064 0.00026 -3.09919 -0.00179 3.13250 0.00026 3.09959 -0.24846 2.93636 -2.75373 0.43110 -0.36440 2.81506 -2.82628 0.35318 -0.86972 -3.02874 1.25054 2.27906 0.12004 -1.88387 -3.11285 0.02988 0.02168 -3.11877 3.10780 -0.00730 -0.02675 3.14133 -1.15743 2.02125 0.98739 -2.11712 2.99792 -0.10659 3.08227 0.00296 -0.06042 -3.13974 -3.07167 0.00719 0.04416 3.12302 -0.05955 -3.13691 3.09498 0.01762 0.05528 3.13211 -3.09946 -0.02263 -3.10912 -0.01315 -0.00192 3.09405 3.10991 -0.02417 0.00257 -3.13151 -1.21963 0.90486 2.95283 0.88042 3.00491 -1.23031 2.97542 -1.18327 0.86470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000046 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.596437e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 18 18 18 19 20 20 22 22 22 23 23 23 24 24 24 13 18 15 22 16 23 20 24 17 21 19 21 17 34 35 21 42 43 10 11 12 14 25 26 16 27 15 28 15 16 17 19 20 29 30 31 32 33 36 37 38 39 40 41 44 45 46 1.3774 1.4414 1.3756 1.4363 1.3741 1.4406 1.4174 1.4178 1.3415 1.3445 1.3432 1.3455 1.3667 1.0106 1.01 1.3723 1.0095 1.0095 1.5254 1.3999 1.3992 1.5109 1.0974 1.0971 1.3955 1.0853 1.3984 1.0862 1.4038 1.4085 1.4226 1.3859 1.5115 1.0955 1.0969 1.0904 1.1015 1.102 1.0964 1.0929 1.0914 1.0914 1.0957 1.0916 1.1001 1.0921 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 16 20 17 19 17 17 34 21 21 42 10 10 11 9 9 9 14 14 25 9 9 16 9 9 15 1 1 15 10 10 17 2 2 12 3 3 11 5 5 7 1 1 1 20 20 29 6 6 14 4 4 4 18 18 32 5 5 6 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 44 44 45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 22 23 24 21 21 34 35 35 42 43 43 11 12 12 14 25 26 25 26 26 16 27 27 15 28 28 15 16 16 17 19 19 12 13 13 11 13 13 7 14 14 20 29 30 29 30 30 14 31 31 18 32 33 32 33 33 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 44 45 46 45 46 46 114.4214 115.4325 116.6191 112.5337 116.897 114.7041 115.6097 118.5479 115.501 116.1676 115.8036 115.8794 120.7684 120.4932 118.7371 115.2787 108.4128 108.8184 109.949 108.0131 105.9642 120.9909 120.8404 118.1687 120.8266 120.9866 118.17 119.74 121.3177 118.938 122.8709 122.5115 114.5869 118.6099 120.9701 120.3203 117.9216 121.8172 120.1613 116.5234 122.0282 121.4002 108.526 109.8471 109.5708 110.207 109.6262 109.0513 125.1164 115.8108 119.0715 109.3596 110.7902 110.7174 109.7445 108.6226 107.5631 126.6672 116.4783 116.8136 110.6457 111.2207 106.1902 109.7349 109.2908 109.6842 111.4621 110.4283 105.7313 110.0963 109.8412 109.1744 111.5999 107.3111 111.6443 108.9489 108.3008 108.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 22 22 15 15 15 23 23 16 16 16 24 24 24 20 20 20 21 21 17 17 21 21 19 19 34 34 35 35 42 42 43 43 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 25 25 26 26 9 9 27 27 9 9 28 28 1 1 16 16 1 1 15 15 10 10 19 19 10 10 17 17 1 1 1 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 13 13 18 18 18 15 15 22 22 22 16 16 23 23 23 20 20 20 24 24 24 17 17 21 21 19 19 21 21 17 17 17 17 21 21 21 21 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 15 16 20 29 30 12 13 36 37 38 11 13 39 40 41 18 32 33 44 45 46 7 14 6 8 14 31 5 8 5 14 5 14 5 6 5 6 14 25 26 14 25 26 16 27 16 27 15 28 15 28 17 19 17 19 17 19 3 13 3 13 2 13 2 13 2 12 2 12 3 11 3 11 5 7 5 7 6 31 6 31 4 32 33 4 32 33 4 32 102.233 -78.5264 176.1801 55.6327 -64.1443 -113.2217 70.3968 60.1472 -62.0878 178.6376 121.5043 -62.1265 72.3027 -50.4087 -168.3807 177.9418 56.8499 -62.4042 60.4334 179.723 -60.9291 -177.4698 0.0365 0.0149 -177.5705 -0.1028 179.4793 0.0151 177.5935 -14.2358 168.2411 -157.7769 24.7 -20.8787 161.2913 -161.934 20.2359 -49.8308 -173.5335 71.6512 130.5808 6.8781 -107.9372 -178.3531 1.7119 1.2424 -178.6926 178.0638 -0.4183 -1.5328 179.985 -66.3158 115.8091 56.5733 -121.3018 171.7681 -6.107 176.6014 0.1696 -3.4619 -179.8937 -175.9935 0.4123 2.5304 178.9362 -3.4121 -179.732 177.3292 1.0093 3.1676 179.4569 -177.5859 -1.2965 -178.1393 -0.7534 -0.1098 177.2761 178.1847 -1.3848 0.1473 -179.4223 -69.8798 51.8446 169.1845 50.4442 172.1686 -70.4915 170.4792 -67.7964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1955999999998 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-0.000000792 0.000000022 -0.000000361 0.000000216 0.000000007 -0.000000303 0.000000271 -0.000000018 -0.000000372 -0.000000288 0.000000316 -0.000000218 0.000000630 0.000000102 -0.000000326 0.000000170 0.000000007 0.000000231 -0.000000195 0.000000355 -0.000000416 0.000000590 -0.000000076 -0.000000070 -0.000000243 -0.000000034 0.000000633 0.000000019 -0.000000044 -0.000000780 -0.000000007 -0.000000254 -0.000000051 -0.000000473 -0.000000004 -0.000000733 0.000000017 -0.000000161 0.000000921 -0.000000504 0.000000456 -0.000000022 0.000001300 -0.000000261 0.000000256 -0.000000822 -0.000000146 -0.000000294 -0.000000412 0.000000217 -0.000000304 0.000000599 0.000000012 -0.000000704 0.000000069 -0.000000227 -0.000000167 -0.000000585 0.000000330 -0.000000390 0.000001017 -0.000000118 -0.000000890 -0.000000333 0.000000098 -0.000001119 0.000000298 -0.000000208 -0.000000361 -0.000000592 0.000000125 -0.000000574 0.000000368 -0.000000028 -0.000001124 -0.000000044 0.000000219 0.000001208 0.000000557 0.000000275 0.000000583 0.000000636 0.000000494 0.000000333 0.000001336 0.000000362 0.000000118 0.000001006 0.000000583 -0.000000142 0.000001614 -0.000000208 0.000000198 -0.000000562 -0.000000235 0.000000623 -0.000000668 -0.000000424 0.000000256 -0.000001178 -0.000000202 0.000001669 -0.000000613 -0.000000350 0.000001222 -0.000001044 -0.000000181 -0.000000657 -0.000000470 -0.000000264 -0.000000031 -0.000000725 -0.000000029 -0.000000107 -0.000000073 312.1955999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1056,.4985,-.259;1.9407,2.9085,.5486;1.5754,-1.8926,-.0111;5.4464,-1.0752,-.8866;-4.6404,-.2937,-1.1159;-4.9439,-1.858,.684;-3.1455,1.4537,-.9866;-6.1523,-2.0322,-1.283;-.8478,.5968,1.1595;-2.2675,.6372,1.7159;-.2666,-.6147,.767;-.0983,1.7723,1.0403;1.8066,.5189,.1985;-3.3051,-.0864,.8896;1.2178,1.7382,.569;1.0438,-.6617,.2894;-3.6908,.3403,-.4116;4.0726,.0519,.7123;-3.989,-1.1968,1.3586;5.4285,-.0089,.0472;-5.219,-1.3593,-.535;2.2767,3.4033,-.7572;2.0305,-2.0864,-1.3641;6.6766,-1.1647,-1.5856;-2.5588,1.6871,1.8469;-2.2665,.1967,2.7207;-.8243,-1.5439,.8251;-.5132,2.7322,1.3337;3.7913,-.9374,1.0894;4.1048,.7588,1.5505;-3.7578,-1.5805,2.3527;5.6423,.9502,-.4505;6.1954,-.1585,.8244;-3.3372,1.5752,-1.9714;-2.2318,1.7565,-.6809;1.3698,3.6064,-1.3389;2.9108,2.6957,-1.2973;2.8199,4.3366,-.5985;2.9508,-1.5329,-1.559;1.253,-1.7867,-2.0757;2.2142,-3.1577,-1.464;-6.5671,-1.5171,-2.0456;-6.7766,-2.6354,-.7677;7.52,-1.337,-.9006;6.5993,-2.0101,-2.2726;6.8822,-.2517,-2.1637; Gaussian 16 GINC-DIZZY GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1955999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;5;6;7;8;1;2;3;4;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1056,.4985,-.259;1.9407,2.9085,.5486;1.5754,-1.8926,-.0111;5.4464,-1.0752,-.8866;-4.6404,-.2937,-1.1159;-4.9439,-1.858,.684;-3.1455,1.4537,-.9866;-6.1523,-2.0322,-1.283;-.8478,.5968,1.1595;-2.2675,.6372,1.7159;-.2666,-.6147,.767;-.0983,1.7723,1.0403;1.8066,.5189,.1985;-3.3051,-.0864,.8896;1.2178,1.7382,.569;1.0438,-.6617,.2894;-3.6908,.3403,-.4116;4.0726,.0519,.7123;-3.989,-1.1968,1.3586;5.4285,-.0089,.0472;-5.219,-1.3593,-.535;2.2767,3.4033,-.7572;2.0305,-2.0864,-1.3641;6.6766,-1.1647,-1.5856;-2.5588,1.6871,1.8469;-2.2665,.1967,2.7207;-.8243,-1.5439,.8251;-.5132,2.7322,1.3337;3.7913,-.9374,1.0894;4.1048,.7588,1.5505;-3.7578,-1.5805,2.3527;5.6423,.9502,-.4505;6.1954,-.1585,.8244;-3.3372,1.5752,-1.9714;-2.2318,1.7565,-.6809;1.3698,3.6064,-1.3389;2.9108,2.6957,-1.2973;2.8199,4.3366,-.5985;2.9508,-1.5329,-1.559;1.253,-1.7867,-2.0757;2.2142,-3.1577,-1.464;-6.5671,-1.5171,-2.0456;-6.7766,-2.6354,-.7677;7.52,-1.337,-.9006;6.5993,-2.0101,-2.2726;6.8822,-.2517,-2.1637; 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 18 18 18 19 20 20 22 22 22 23 23 23 24 24 24 13 18 15 22 16 23 20 24 17 21 19 21 17 34 35 21 42 43 10 11 12 14 25 26 16 27 15 28 15 16 17 19 20 29 30 31 32 33 36 37 38 39 40 41 44 45 46 1.3774 1.4414 1.3756 1.4363 1.3741 1.4406 1.4174 1.4178 1.3415 1.3445 1.3432 1.3455 1.3667 1.0106 1.01 1.3723 1.0095 1.0095 1.5254 1.3999 1.3992 1.5109 1.0974 1.0971 1.3955 1.0853 1.3984 1.0862 1.4038 1.4085 1.4226 1.3859 1.5115 1.0955 1.0969 1.0904 1.1015 1.102 1.0964 1.0929 1.0914 1.0914 1.0957 1.0916 1.1001 1.0921 1.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 15 16 20 17 19 17 17 34 21 21 42 10 10 11 9 9 9 14 14 25 9 9 16 9 9 15 1 1 15 10 10 17 2 2 12 3 3 11 5 5 7 1 1 1 20 20 29 6 6 14 4 4 4 18 18 32 5 5 6 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 44 44 45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 22 23 24 21 21 34 35 35 42 43 43 11 12 12 14 25 26 25 26 26 16 27 27 15 28 28 15 16 16 17 19 19 12 13 13 11 13 13 7 14 14 20 29 30 29 30 30 14 31 31 18 32 33 32 33 33 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 44 45 46 45 46 46 114.4214 115.4325 116.6191 112.5337 116.897 114.7041 115.6097 118.5479 115.501 116.1676 115.8036 115.8794 120.7684 120.4932 118.7371 115.2787 108.4128 108.8184 109.949 108.0131 105.9642 120.9909 120.8404 118.1687 120.8266 120.9866 118.17 119.74 121.3177 118.938 122.8709 122.5115 114.5869 118.6099 120.9701 120.3203 117.9216 121.8172 120.1613 116.5234 122.0282 121.4002 108.526 109.8471 109.5708 110.207 109.6262 109.0513 125.1164 115.8108 119.0715 109.3596 110.7902 110.7174 109.7445 108.6226 107.5631 126.6672 116.4783 116.8136 110.6457 111.2207 106.1902 109.7349 109.2908 109.6842 111.4621 110.4283 105.7313 110.0963 109.8412 109.1744 111.5999 107.3111 111.6443 108.9489 108.3008 108.9757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 18 13 13 13 22 22 15 15 15 23 23 16 16 16 24 24 24 20 20 20 21 21 17 17 21 21 19 19 34 34 35 35 42 42 43 43 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 25 25 26 26 9 9 27 27 9 9 28 28 1 1 16 16 1 1 15 15 10 10 19 19 10 10 17 17 1 1 1 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 13 13 18 18 18 15 15 22 22 22 16 16 23 23 23 20 20 20 24 24 24 17 17 21 21 19 19 21 21 17 17 17 17 21 21 21 21 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 15 16 20 29 30 12 13 36 37 38 11 13 39 40 41 18 32 33 44 45 46 7 14 6 8 14 31 5 8 5 14 5 14 5 6 5 6 14 25 26 14 25 26 16 27 16 27 15 28 15 28 17 19 17 19 17 19 3 13 3 13 2 13 2 13 2 12 2 12 3 11 3 11 5 7 5 7 6 31 6 31 4 32 33 4 32 33 4 32 33 102.233 -78.5264 176.1801 55.6327 -64.1443 -113.2217 70.3968 60.1472 -62.0878 178.6376 121.5043 -62.1265 72.3027 -50.4087 -168.3807 177.9418 56.8499 -62.4042 60.4334 179.723 -60.9291 -177.4698 0.0365 0.0149 -177.5705 -0.1028 179.4793 0.0151 177.5935 -14.2358 168.2411 -157.7769 24.7 -20.8787 161.2913 -161.934 20.2359 -49.8308 -173.5335 71.6512 130.5808 6.8781 -107.9372 -178.3531 1.7119 1.2424 -178.6926 178.0638 -0.4183 -1.5328 179.985 -66.3158 115.8091 56.5733 -121.3018 171.7681 -6.107 176.6014 0.1696 -3.4619 -179.8937 -175.9935 0.4123 2.5304 178.9362 -3.4121 -179.732 177.3292 1.0093 3.1676 179.4569 -177.5859 -1.2965 -178.1393 -0.7534 -0.1098 177.2761 178.1847 -1.3848 0.1473 -179.4223 -69.8798 51.8446 169.1845 50.4442 172.1686 -70.4915 170.4792 -67.7964 49.5434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00194 0.00308 0.00391 0.00412 0.00472 0.00509 0.00599 0.00627 0.00712 0.00849 0.00982 0.01016 0.01054 0.01277 0.01318 0.01529 0.01641 0.01839 0.02025 0.02099 0.02119 0.02346 0.02517 0.02598 0.02753 0.03036 0.03667 0.03848 0.03951 0.04747 0.04959 0.05084 0.05198 0.05314 0.05700 0.06694 0.08704 0.08751 0.08770 0.08821 0.08829 0.08830 0.08855 0.09987 0.10254 0.11059 0.11353 0.11870 0.11954 0.12093 0.12452 0.12701 0.12757 0.12931 0.13192 0.13286 0.13535 0.13819 0.17579 0.17837 0.17971 0.18258 0.18345 0.18603 0.18671 0.18688 0.18930 0.19032 0.19419 0.19845 0.20012 0.20520 0.20638 0.20950 0.21293 0.21962 0.22304 0.22778 0.23467 0.24314 0.24607 0.24757 0.26306 0.26972 0.28768 0.29996 0.31315 0.31520 0.31646 0.32125 0.32234 0.32396 0.32807 0.32829 0.32962 0.33244 0.33470 0.33753 0.34095 0.34339 0.34369 0.34467 0.34814 0.35064 0.35576 0.36098 0.36308 0.36341 0.37297 0.37552 0.37733 0.38227 0.38726 0.38851 0.40555 0.40657 0.43887 0.45548 0.45879 0.46224 0.46898 0.47094 0.47493 0.47764 0.48060 0.49489 0.49915 0.51432 0.52355 0.55572 0.58998 Angle between quadratic step and forces= 79.75 degrees. 1 2 0.00000817 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 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 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 2.60289 2.72394 2.59958 2.71429 2.59668 2.72229 2.67850 2.67927 2.53515 2.54073 2.53830 2.54265 2.58262 1.90968 1.90857 2.59336 1.90759 1.90762 2.88254 2.64544 2.64405 2.85527 2.07381 2.07329 2.63720 2.05090 2.64254 2.05255 2.65283 2.66165 2.68829 2.61899 2.85638 2.07023 2.07285 2.06051 2.08152 2.08252 2.07191 2.06526 2.06245 2.06250 2.07059 2.06276 2.07887 2.06381 2.07860 1.99703 2.01468 2.03539 1.96408 2.04024 2.00196 2.01777 2.06905 2.01587 2.02751 2.02115 2.02248 2.10781 2.10300 2.07235 2.01199 1.89216 1.89924 1.91897 1.88518 1.84942 2.11169 2.10906 2.06243 2.10882 2.11161 2.06246 2.08986 2.11739 2.07586 2.14450 2.13823 1.99992 2.07013 2.11133 2.09999 2.05812 2.12611 2.09721 2.03372 2.12979 2.11883 1.89414 1.91719 1.91237 1.92348 1.91334 1.90330 2.18369 2.02128 2.07819 1.90868 1.93365 1.93238 1.91540 1.89582 1.87733 2.21076 2.03293 2.03878 1.93113 1.94117 1.85337 1.91524 1.90748 1.91435 1.94538 1.92734 1.84536 1.92154 1.91709 1.90545 1.94779 1.87293 1.94856 1.90152 1.89020 1.90199 1.78430 -1.37054 3.07492 0.97097 -1.11953 -1.97609 1.22866 1.04977 -1.08364 3.11781 2.12065 -1.08431 1.26192 -0.87980 -2.93880 3.10567 0.99222 -1.08916 1.05476 3.13676 -1.06341 -3.09743 0.00064 0.00026 -3.09919 -0.00179 3.13250 0.00026 3.09959 -0.24846 2.93636 -2.75373 0.43110 -0.36440 2.81506 -2.82628 0.35318 -0.86971 -3.02873 1.25055 2.27907 0.12005 -1.88386 -3.11285 0.02988 0.02168 -3.11877 3.10780 -0.00730 -0.02675 3.14133 -1.15743 2.02125 0.98739 -2.11712 2.99792 -0.10659 3.08228 0.00296 -0.06042 -3.13974 -3.07167 0.00720 0.04416 3.12303 -0.05955 -3.13692 3.09498 0.01762 0.05528 3.13211 -3.09946 -0.02263 -3.10912 -0.01315 -0.00192 3.09405 3.10991 -0.02417 0.00257 -3.13151 -1.21963 0.90486 2.95283 0.88042 3.00491 -1.23031 2.97542 -1.18327 0.86470 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.60289 2.72394 2.59958 2.71429 2.59668 2.72229 2.67850 2.67927 2.53515 2.54073 2.53830 2.54265 2.58262 1.90968 1.90857 2.59336 1.90759 1.90762 2.88254 2.64544 2.64405 2.85527 2.07381 2.07329 2.63720 2.05090 2.64254 2.05255 2.65283 2.66165 2.68829 2.61899 2.85638 2.07023 2.07285 2.06051 2.08152 2.08252 2.07191 2.06526 2.06245 2.06250 2.07059 2.06276 2.07887 2.06381 2.07860 1.99703 2.01468 2.03539 1.96408 2.04024 2.00196 2.01777 2.06905 2.01587 2.02751 2.02116 2.02248 2.10781 2.10300 2.07235 2.01199 1.89216 1.89924 1.91897 1.88518 1.84942 2.11169 2.10906 2.06243 2.10882 2.11161 2.06246 2.08986 2.11739 2.07586 2.14450 2.13823 1.99992 2.07013 2.11133 2.09999 2.05812 2.12611 2.09721 2.03372 2.12979 2.11883 1.89414 1.91719 1.91237 1.92348 1.91334 1.90330 2.18369 2.02128 2.07819 1.90868 1.93365 1.93238 1.91540 1.89582 1.87733 2.21076 2.03293 2.03878 1.93113 1.94117 1.85337 1.91524 1.90748 1.91435 1.94538 1.92734 1.84536 1.92154 1.91709 1.90545 1.94779 1.87293 1.94856 1.90152 1.89020 1.90199 1.78431 -1.37054 3.07492 0.97098 -1.11953 -1.97609 1.22866 1.04977 -1.08364 3.11781 2.12065 -1.08431 1.26192 -0.87980 -2.93880 3.10567 0.99222 -1.08916 1.05476 3.13676 -1.06341 -3.09743 0.00064 0.00026 -3.09919 -0.00179 3.13250 0.00026 3.09959 -0.24846 2.93636 -2.75373 0.43109 -0.36440 2.81506 -2.82628 0.35318 -0.86970 -3.02873 1.25055 2.27907 0.12005 -1.88385 -3.11285 0.02988 0.02168 -3.11877 3.10780 -0.00730 -0.02675 3.14133 -1.15743 2.02125 0.98739 -2.11712 2.99792 -0.10659 3.08228 0.00296 -0.06042 -3.13974 -3.07167 0.00720 0.04416 3.12303 -0.05955 -3.13691 3.09498 0.01762 0.05528 3.13211 -3.09946 -0.02263 -3.10912 -0.01315 -0.00192 3.09405 3.10991 -0.02417 0.00257 -3.13151 -1.21963 0.90486 2.95283 0.88042 3.00491 -1.23031 2.97542 -1.18327 0.86470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000032 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.472741e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 18 18 18 19 20 20 22 22 22 23 23 23 24 24 24 13 18 15 22 16 23 20 24 17 21 19 21 17 34 35 21 42 43 10 11 12 14 25 26 16 27 15 28 15 16 17 19 20 29 30 31 32 33 36 37 38 39 40 41 44 45 46 1.3774 1.4414 1.3756 1.4363 1.3741 1.4406 1.4174 1.4178 1.3415 1.3445 1.3432 1.3455 1.3667 1.0106 1.01 1.3723 1.0095 1.0095 1.5254 1.3999 1.3992 1.5109 1.0974 1.0971 1.3955 1.0853 1.3984 1.0862 1.4038 1.4085 1.4226 1.3859 1.5115 1.0955 1.0969 1.0904 1.1015 1.102 1.0964 1.0929 1.0914 1.0914 1.0957 1.0916 1.1001 1.0921 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 16 20 17 19 17 17 34 21 21 42 10 10 11 9 9 9 14 14 25 9 9 16 9 9 15 1 1 15 10 10 17 2 2 12 3 3 11 5 5 7 1 1 1 20 20 29 6 6 14 4 4 4 18 18 32 5 5 6 2 2 2 36 36 37 3 3 3 39 39 40 4 4 4 44 44 45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 22 23 24 21 21 34 35 35 42 43 43 11 12 12 14 25 26 25 26 26 16 27 27 15 28 28 15 16 16 17 19 19 12 13 13 11 13 13 7 14 14 20 29 30 29 30 30 14 31 31 18 32 33 32 33 33 6 8 8 36 37 38 37 38 38 39 40 41 40 41 41 44 45 46 45 46 46 114.4214 115.4325 116.6191 112.5337 116.897 114.7041 115.6097 118.5479 115.501 116.1676 115.8036 115.8794 120.7684 120.4932 118.7371 115.2787 108.4128 108.8184 109.949 108.0131 105.9642 120.9909 120.8404 118.1687 120.8266 120.9866 118.17 119.74 121.3177 118.938 122.8709 122.5115 114.5869 118.6099 120.9701 120.3203 117.9216 121.8172 120.1613 116.5234 122.0282 121.4002 108.526 109.8471 109.5708 110.207 109.6262 109.0513 125.1164 115.8108 119.0715 109.3596 110.7902 110.7174 109.7445 108.6226 107.5631 126.6672 116.4783 116.8136 110.6457 111.2207 106.1902 109.7349 109.2908 109.6842 111.4621 110.4283 105.7313 110.0963 109.8412 109.1744 111.5999 107.3111 111.6443 108.9489 108.3008 108.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 22 22 15 15 15 23 23 16 16 16 24 24 24 20 20 20 21 21 17 17 21 21 19 19 34 34 35 35 42 42 43 43 11 11 11 12 12 12 10 10 12 12 10 10 11 11 9 9 25 25 26 26 9 9 27 27 9 9 28 28 1 1 16 16 1 1 15 15 10 10 19 19 10 10 17 17 1 1 1 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 13 13 18 18 18 15 15 22 22 22 16 16 23 23 23 20 20 20 24 24 24 17 17 21 21 19 19 21 21 17 17 17 17 21 21 21 21 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 15 16 20 29 30 12 13 36 37 38 11 13 39 40 41 18 32 33 44 45 46 7 14 6 8 14 31 5 8 5 14 5 14 5 6 5 6 14 25 26 14 25 26 16 27 16 27 15 28 15 28 17 19 17 19 17 19 3 13 3 13 2 13 2 13 2 12 2 12 3 11 3 11 5 7 5 7 6 31 6 31 4 32 33 4 32 33 4 32 102.233 -78.5264 176.1801 55.6327 -64.1443 -113.2217 70.3968 60.1472 -62.0878 178.6376 121.5043 -62.1265 72.3027 -50.4087 -168.3807 177.9418 56.8499 -62.4042 60.4334 179.723 -60.9291 -177.4698 0.0365 0.0149 -177.5705 -0.1028 179.4793 0.0151 177.5935 -14.2358 168.2411 -157.7769 24.7 -20.8787 161.2913 -161.934 20.2359 -49.8308 -173.5335 71.6512 130.5808 6.8781 -107.9372 -178.3531 1.7119 1.2424 -178.6926 178.0638 -0.4183 -1.5328 179.985 -66.3158 115.8091 56.5733 -121.3018 171.7681 -6.107 176.6014 0.1696 -3.4619 -179.8937 -175.9935 0.4123 2.5304 178.9362 -3.4121 -179.732 177.3292 1.0093 3.1676 179.4569 -177.5859 -1.2965 -178.1393 -0.7534 -0.1098 177.2761 178.1847 -1.3848 0.1473 -179.4223 -69.8798 51.8446 169.1845 50.4442 172.1686 -70.4915 170.4792 -67.7964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 46 46 46 1.00e+00 60 F 0.000000 2.795927 0.000000 2.849626 4.847368 0.000000 2.889545 5.497181 4.052040 0.000000 7.833469 7.505690 6.512598 10.119649 0.000000 8.440256 8.374705 6.556413 10.537485 2.403883 0.000000 6.365423 5.508407 5.868292 8.956901 2.303257 4.122243 0.000000 9.652107 9.657243 7.832982 11.644900 2.310047 2.315085 4.613113 0.000000 4.201370 3.673218 3.666035 6.826353 4.511598 4.799038 3.258787 6.404382 0.000000 5.726273 4.922424 4.914346 8.319233 3.809974 3.801843 2.956515 5.586664 1.525377 0.000000 3.696494 4.163272 2.373102 5.965314 4.772662 4.840438 3.954944 6.391659 1.399909 2.543878 0.000000 3.684529 2.385390 4.163923 6.524136 5.435816 6.065165 3.673578 7.518199 1.399169 2.539773 2.408501 0.000000 1.377391 2.418797 2.431612 4.119052 6.629620 7.173217 5.177029 8.488085 2.824090 4.349130 2.430341 2.430675 0.000000 6.539033 6.050108 5.281427 8.984508 2.418206 2.422122 2.432572 4.075906 2.564778 1.510942 3.086519 3.709588 5.193603 0.000000 2.405471 1.375638 3.694244 5.283439 6.425440 7.135363 4.641037 8.483232 2.432768 3.830842 2.789134 1.398373 1.403816 4.887629 0.000000 2.428546 3.690175 1.374105 4.575669 5.866883 6.118812 4.863446 7.492326 2.432929 3.832343 1.395544 2.791475 1.408487 4.427663 2.422390 0.000000 6.799983 6.263479 5.734055 9.258371 1.341542 2.757376 1.366664 3.528084 3.258356 2.576800 3.745132 4.130925 5.534020 1.422583 5.197129 4.889938 0.000000 1.441446 3.568100 3.246591 2.390436 8.909433 9.216628 7.546648 10.624207 4.970612 6.445666 4.390460 4.523636 2.369959 7.381117 3.318702 3.140328 7.849596 0.000000 7.471565 7.257440 5.772608 9.699592 2.713478 1.343213 3.638252 3.515121 3.622686 2.540601 3.813758 4.904525 6.154530 1.385912 6.029000 5.172863 2.363288 8.183267 0.000000 2.397302 4.574674 4.289286 1.417401 10.139899 10.555221 8.759114 11.831291 6.402862 7.901357 5.772346 5.891080 3.663322 8.774521 4.588575 4.439668 9.137532 1.511534 9.582302 0.000000 8.533898 8.405334 6.835452 10.674984 1.344494 1.345511 3.523720 1.372347 5.079929 4.214733 5.174535 6.205667 7.309233 2.704233 7.228166 6.355237 2.288961 9.480565 2.263909 10.748610 0.000000 3.061565 1.436342 5.393998 5.488176 7.851341 9.049681 5.766641 10.043441 4.616609 5.866690 4.993657 3.395889 3.074776 6.785790 2.377507 4.374861 6.716625 4.076285 8.055879 4.714251 8.883592 0.000000 3.009770 5.349275 1.440576 3.594299 6.912044 7.272517 6.282162 8.183403 4.674708 5.947863 3.461801 5.020149 3.046177 6.127615 4.361730 2.395263 6.287208 3.613027 6.666226 4.225405 7.332884 5.528577 0.000000 4.156713 6.601109 5.388077 1.417810 11.360261 11.860433 10.182807 12.861847 8.200984 9.702833 7.351621 7.837149 5.452972 10.340450 6.547363 5.957989 10.541690 3.679917 11.064594 2.357854 11.943550 6.396231 4.741875 0.000000 6.158972 4.839661 5.775659 8.898580 4.127287 4.428226 2.902961 6.045095 2.142097 1.097416 3.423241 2.590715 4.810230 2.149121 3.987267 4.573958 2.862851 6.923572 3.255913 8.361376 4.693726 5.754027 6.753578 10.257082 0.000000 6.150601 5.456400 5.156446 8.609277 4.538180 3.941906 4.012086 6.008104 2.147127 1.097136 2.911205 3.163473 4.801645 2.124123 4.375736 4.196025 3.443883 6.651245 2.600787 8.148883 4.662434 6.558940 6.353168 10.018908 1.752234 0.000000 4.559772 5.248406 2.565098 6.517036 4.460147 4.133957 4.201917 5.750649 2.166874 2.762912 1.085291 3.401595 3.401436 2.878005 3.874113 2.134331 3.646400 5.151641 3.228017 6.485357 4.604039 6.049441 3.638259 7.887982 3.806845 2.950125 0.000000 4.541161 2.582437 5.249771 7.412334 5.673665 6.412792 3.734612 7.832432 2.168464 2.759154 3.403549 1.086160 3.401322 3.992070 2.137583 3.877292 4.343325 5.347841 5.245869 6.668834 6.509810 3.550505 6.080073 8.683444 2.353719 3.380366 4.317549 0.000000 2.085711 4.302089 2.652115 2.581248 8.739103 8.792983 7.625412 10.281207 4.886737 6.291380 4.083504 4.740671 2.617959 7.150076 3.748721 2.874902 7.737410 1.095519 7.789277 2.151475 9.165311 4.954378 3.231171 3.941144 6.912712 6.375343 4.662839 5.661701 0.000000 2.083325 3.210634 3.983213 3.332056 9.203023 9.459256 7.712742 11.001211 4.970616 6.375609 4.648606 4.353545 2.677143 7.487162 3.202709 3.602462 8.049582 1.096907 8.328868 2.145164 9.786151 3.957389 4.570816 4.488805 6.734435 6.502225 5.488614 5.026659 1.785458 0.000000 7.632180 7.475204 5.841966 9.770663 3.803404 2.066038 4.553312 4.376773 3.825272 2.746778 3.954189 5.133800 6.325411 2.139676 6.241221 5.306331 3.366788 8.165224 1.090373 9.600747 3.243940 8.421766 6.897473 11.160706 3.517255 2.349027 3.307597 5.492343 7.681071 8.242335 0.000000 2.583668 4.305209 4.981361 2.081019 10.379029 11.010963 8.818519 12.194307 6.696144 8.207095 6.232706 5.987700 3.914050 9.106391 4.608284 4.928658 9.353076 2.150104 10.032147 1.101494 11.104454 4.175969 4.806293 2.613634 8.548591 8.554173 7.047356 6.651995 3.059495 2.530727 10.130373 0.000000 3.339410 5.252071 5.004893 2.080535 11.008949 11.269072 9.650414 12.665601 7.091462 8.546830 6.478326 6.586691 4.484618 9.500970 5.332794 5.203661 9.975587 2.136127 10.251065 1.102023 11.557588 5.526597 5.084522 2.655585 9.004808 8.679052 7.155117 7.322591 2.540944 2.395645 10.169740 1.777731 0.000000 6.752898 5.998674 6.324731 9.238657 2.433716 4.628097 1.010559 4.627338 4.117871 3.952177 4.660767 4.427105 5.681781 3.308573 5.218037 5.413629 2.020624 8.026647 4.381489 9.133560 3.770347 6.027640 6.525925 10.389078 3.898352 5.006191 4.885037 4.498558 8.154589 8.273635 5.369631 9.128798 10.084215 0.000000 5.499871 4.499795 5.315990 8.186276 3.192841 4.720570 1.009971 5.485261 2.578296 2.645531 3.403111 2.741251 4.314337 2.648549 3.669079 4.185498 2.051115 6.677682 3.996218 7.894757 4.318964 4.800451 5.779394 9.418701 2.549778 3.742367 3.891288 2.822072 6.831475 6.791654 4.761059 7.918594 8.772095 1.708828 0.000000 3.720013 2.091821 5.660797 6.224191 7.168217 8.591574 5.014583 9.401058 4.496379 5.601597 4.993065 3.343598 3.476651 6.360616 2.674507 4.579727 6.094020 4.913920 7.685307 5.609389 8.289575 1.096408 5.731038 7.140519 5.409824 6.428776 6.001938 3.384141 5.692698 4.892621 8.174625 5.108717 6.491545 5.165438 4.101978 0.000000 2.437981 2.096155 4.948721 4.562618 8.123391 9.292890 6.190085 10.222170 4.956623 6.334934 5.031503 3.920642 2.862700 7.152576 2.695508 4.156299 7.064902 3.518207 8.355349 3.932152 9.116856 1.092887 4.862825 5.400687 6.388964 7.013831 6.035729 4.318225 4.435240 3.645204 8.722297 3.350398 4.841126 6.383314 5.263787 1.790457 0.000000 3.863643 2.031855 6.379371 6.022332 8.795616 10.014705 6.636787 11.024084 5.525239 6.702499 5.992206 4.216269 4.029468 7.700150 3.268169 5.378204 7.641593 4.652477 8.989394 5.109350 9.852446 1.091403 6.516370 6.790637 6.475287 7.350327 7.063105 4.173335 5.622081 4.366927 9.326722 4.410839 5.798624 6.886169 5.672950 1.784351 1.785806 0.000000 2.416751 5.018771 2.101672 2.624862 7.704429 8.213599 6.812641 9.120963 5.133762 6.531844 4.074933 5.193977 2.933919 6.871981 4.269867 2.795022 6.995413 2.988170 7.535631 3.322894 8.235530 5.046103 1.091429 3.744131 7.233510 6.966213 4.464936 6.209529 2.841738 4.031459 7.765892 3.826084 4.254065 7.026288 6.200816 5.381496 4.236845 5.948969 0.000000 3.457534 5.422554 2.092299 4.416391 6.154933 6.784062 5.570768 7.451727 4.534467 5.713632 3.429831 4.919503 3.285420 5.697416 4.406854 2.627335 5.633358 4.370724 6.294537 5.010146 6.666610 5.451787 1.095711 5.481116 6.479472 6.271112 3.576176 5.929922 4.145130 5.268865 6.690438 5.421922 5.957177 5.690629 5.161743 5.444439 4.842023 6.490830 1.792656 0.000000 3.951510 6.397164 2.029645 3.888086 7.437078 7.585684 7.086604 8.443871 5.509594 6.678263 4.195090 5.993661 4.055542 6.740595 5.394068 3.267176 6.943551 4.300185 7.091702 4.746577 7.703917 6.599243 1.091566 4.888766 7.564112 6.988668 4.132457 7.068051 3.733218 5.291513 7.260875 5.445506 5.484650 7.312730 6.673071 6.817768 5.897015 7.568337 1.786468 1.782630 0.000000 10.040762 9.934725 8.401272 12.077383 2.464429 3.194023 4.653489 1.009454 6.888585 6.105452 6.958544 7.885980 8.905081 4.615524 8.833944 8.006862 3.793856 11.102755 4.282317 12.269876 2.030808 10.202171 8.643333 13.256437 6.440918 6.644570 6.420377 8.131836 10.837977 11.489171 5.219355 12.557934 13.151560 4.472161 5.601297 9.473368 10.398917 11.156843 9.530321 7.824852 8.952197 0.000000 10.379689 10.414287 8.419034 12.322722 3.188701 2.463763 5.472965 1.009469 7.022225 6.099928 6.986955 8.203379 9.195304 4.614623 9.210060 8.134551 4.301549 11.274574 3.789603 12.511062 2.026922 10.882469 8.844297 13.558073 6.580985 6.366307 6.257567 8.512148 10.863341 11.631757 4.467920 12.930009 13.301903 5.568386 6.320728 10.278595 11.069997 11.862889 9.821554 8.179610 9.032857 1.711017 0.000000 4.823661 7.159141 6.036405 2.090148 12.207030 12.575094 11.024938 13.695370 8.832022 10.321819 7.995920 8.454213 6.107031 11.043220 7.164828 6.619204 11.346152 4.051628 11.729503 2.652631 12.744308 7.069876 5.559806 1.100089 10.875497 10.547200 8.523469 9.278132 4.245384 4.697262 11.740242 2.993299 2.473731 11.291897 10.233081 7.902849 6.137215 7.373755 4.620615 6.392042 5.637709 14.134750 14.356060 0.000000 4.749056 7.338548 5.510663 2.030864 11.428715 11.916831 10.421762 12.789991 8.604365 10.076554 7.637227 8.374933 5.955860 10.573435 7.147377 6.264635 10.717921 4.421103 11.223141 3.279750 11.963071 7.091250 4.658881 1.092120 10.700929 10.411845 8.057513 9.278087 4.509850 5.339059 11.351119 3.605472 3.630856 10.567836 9.731849 7.730786 6.058132 7.574097 3.748160 5.354546 4.604290 13.177588 13.474784 1.784151 0.000000 4.295690 6.462314 5.957147 2.090575 11.570224 12.269733 10.239551 13.185003 8.456733 9.977887 7.734729 7.942849 5.651127 10.636285 6.596376 6.346034 10.733503 4.032034 11.466552 2.657030 12.260424 6.045429 5.248242 1.099948 10.439112 10.380624 8.366184 8.707877 4.539408 4.746590 11.634983 2.432468 3.067386 10.383176 9.449640 6.778786 5.020946 6.324900 4.178874 5.835323 5.542909 13.509204 13.935287 1.783255 1.784333 0.000000 0.4719152 0.1026931 0.0929090 1 -1142.87073376 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.39D-14 1.00D-09 XBig12= 2.22D+02 5.54D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.39D-14 1.00D-09 XBig12= 3.87D+01 8.70D-01. 138 vectors produced by pass 2 Test12= 3.39D-14 1.00D-09 XBig12= 2.81D-01 5.62D-02. 138 vectors produced by pass 3 Test12= 3.39D-14 1.00D-09 XBig12= 9.02D-04 2.61D-03. 138 vectors produced by pass 4 Test12= 3.39D-14 1.00D-09 XBig12= 1.44D-06 8.86D-05. 97 vectors produced by pass 5 Test12= 3.39D-14 1.00D-09 XBig12= 1.33D-09 1.94D-06. 21 vectors produced by pass 6 Test12= 3.39D-14 1.00D-09 XBig12= 1.16D-12 7.72D-08. 3 vectors produced by pass 7 Test12= 3.39D-14 1.00D-09 XBig12= 1.31D-15 2.79D-09. 1 vectors produced by pass 8 Test12= 3.39D-14 1.00D-09 XBig12= 5.41D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 812 with 141 vectors. Isotropic polarizability for W= 0.000000 276.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10590.600S 2021-09-20T19:18:37.000 -14.34202 -14.31903 -14.31555 -10.28288 -10.26985 -10.24875 -10.24758 -10.24337 -10.23992 -10.23555 -10.22962 -10.22659 -10.22644 -10.22557 -10.20518 -10.19976 -10.19044 -10.18957 -10.18763 -1.06831 -1.05031 -1.04151 -1.03096 -0.99530 -0.93661 -0.88806 -0.85953 -0.85427 -0.79968 -0.77270 -0.75629 -0.74157 -0.69588 -0.68845 -0.68098 -0.66782 -0.64652 -0.62750 -0.61216 -0.59941 -0.58064 -0.55487 -0.54343 -0.53377 -0.51638 -0.50730 -0.50233 -0.49379 -0.47959 -0.47570 -0.46977 -0.46269 -0.45844 -0.45590 -0.45338 -0.44801 -0.44122 -0.43867 -0.43143 -0.42337 -0.42265 -0.40971 -0.39862 -0.39575 -0.38896 -0.38183 -0.37741 -0.36290 -0.35768 -0.34974 -0.34636 -0.33089 -0.32231 -0.31246 -0.30741 -0.30082 -0.28239 -0.26641 -0.26036 -0.25258 -0.24770 -0.23452 -0.23155 -0.21382 -0.01528 -0.00663 0.00007 0.01246 0.07240 0.09324 0.09591 0.10591 0.11609 0.11825 0.12400 0.12570 0.13248 0.13356 0.14060 0.14624 0.14753 0.15155 0.15670 0.15993 0.16152 0.16316 0.16954 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1.21252 1.22806 1.23119 1.24444 1.26087 1.26975 1.28726 1.29530 1.30994 1.31958 1.33925 1.34227 1.35240 1.35684 1.36401 1.37228 1.37908 1.38941 1.39713 1.40472 1.41723 1.43394 1.43802 1.44718 1.46805 1.48007 1.48621 1.50856 1.51251 1.51842 1.54309 1.55221 1.57568 1.58442 1.60737 1.63345 1.63680 1.65510 1.67164 1.68396 1.71684 1.73953 1.74065 1.75439 1.76416 1.77296 1.77706 1.78914 1.79613 1.81017 1.81213 1.82840 1.83973 1.85033 1.85403 1.86504 1.87590 1.88763 1.89942 1.90147 1.90368 1.91523 1.91682 1.92884 1.93854 1.95077 1.95403 1.96294 1.96429 1.97095 1.97602 1.98063 1.98366 1.99377 1.99866 2.00713 2.02434 2.03370 2.03572 2.03664 2.03904 2.04339 2.04972 2.05448 2.06346 2.06980 2.07823 2.08070 2.08308 2.09453 2.09857 2.11200 2.11568 2.12957 2.13368 2.14320 2.16517 2.16679 2.18273 2.20038 2.21020 2.22481 2.22994 2.24536 2.26976 2.28426 2.30143 2.30595 2.31262 2.31813 2.32471 2.33069 2.34926 2.35382 2.37194 2.38037 2.38690 2.40676 2.42108 2.43661 2.44375 2.46139 2.46608 2.47813 2.49113 2.49959 2.50874 2.51555 2.52705 2.52944 2.54042 2.54834 2.55618 2.56657 2.57465 2.58263 2.59104 2.59308 2.60096 2.61919 2.62245 2.63306 2.64808 2.65947 2.65992 2.67034 2.67467 2.68178 2.68816 2.69290 2.72700 2.72972 2.73507 2.74074 2.74523 2.75984 2.77288 2.77518 2.79393 2.80342 2.80707 2.82402 2.82614 2.83919 2.84475 2.84974 2.86415 2.86817 2.88098 2.88658 2.91250 2.91864 2.96179 2.97489 2.97904 3.00766 3.02010 3.04314 3.06118 3.06694 3.09625 3.14190 3.15806 3.18380 3.20355 3.21752 3.22475 3.24456 3.25028 3.26141 3.28078 3.29705 3.33123 3.34974 3.36142 3.38295 3.39358 3.42165 3.42733 3.43473 3.44185 3.44878 3.45504 3.47450 3.51967 3.54818 3.58106 3.59834 3.69447 3.92514 3.97358 4.00603 4.06888 4.11903 4.13358 4.16550 4.18344 4.25531 4.30170 4.32448 4.33695 4.34417 4.39058 4.40351 4.43907 4.44915 4.46409 4.55215 4.58645 4.61530 4.67571 4.73776 5.10149 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 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.558659 -0.552255 -0.554770 -0.494034 -0.575375 -0.533201 -0.650643 -0.637764 0.094362 -0.321399 -0.161801 -0.191272 0.279663 0.091208 0.305633 0.314577 0.448231 0.040804 0.046500 0.053694 0.597797 -0.090331 -0.099368 -0.071736 0.123174 0.134012 0.096915 0.101927 0.120973 0.115792 0.104180 0.103916 0.103403 0.286643 0.286307 0.112786 0.127835 0.126208 0.140634 0.111751 0.123355 0.284737 0.284914 0.104011 0.121631 0.105032 -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 O O O O N N N N C C C C C C C C C C C C C C C C -0.558659 -0.552255 -0.554770 -0.494034 -0.575375 -0.533201 -0.077692 -0.068113 0.094362 -0.064212 -0.064886 -0.089345 0.279663 0.091208 0.305633 0.314577 0.448231 0.277569 0.150680 0.261013 0.597797 0.276497 0.276372 0.258938 0.00000 321.490 47.238 286.134 -4.860 0.494 221.617 333.834 55.466 344.637 -5.655 -5.735 262.386 -4.5604 -0.8456 -0.0006 -0.0005 -0.0002 3.9216 14.3217 19.9821 24.4798 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2923 19.9460 24.4602 35.7212 42.6112 57.0130 73.7946 78.8071 93.7682 110.2294 113.4412 117.0053 157.6475 164.7418 187.0166 201.3075 217.3875 219.8330 226.4122 251.4037 274.2420 297.7173 302.2906 302.7354 318.3653 340.5640 345.1911 385.3513 426.4345 430.9173 447.3835 451.3186 469.8331 489.7549 499.6023 505.4094 527.3601 554.6662 578.8529 587.0041 608.7553 619.7297 666.3663 678.9291 736.2032 760.4540 780.9160 793.6168 804.1449 822.2741 866.1062 875.4931 895.0152 917.9430 932.5579 951.1258 955.5985 983.8577 997.6355 1049.5161 1054.8992 1061.4609 1069.8509 1097.8831 1126.7649 1148.4082 1156.4042 1172.7496 1174.5163 1183.5329 1185.7693 1200.3657 1210.8216 1220.7936 1223.4611 1230.9067 1242.8363 1245.9075 1263.5014 1306.2166 1315.3725 1317.6266 1339.6217 1349.0890 1355.7124 1390.8959 1401.6668 1442.6161 1447.2096 1474.4734 1480.9742 1484.3620 1485.8798 1490.3973 1490.8896 1492.6833 1495.7411 1498.2219 1502.2612 1506.2277 1514.5595 1519.0990 1520.2807 1527.5673 1592.9437 1616.7511 1624.5518 1643.5779 1648.1167 1653.2396 2981.8574 2994.7007 3017.9484 3029.4635 3034.4895 3040.3717 3041.2266 3043.3172 3068.7008 3095.7215 3116.8525 3129.1645 3132.8483 3145.2780 3152.6842 3159.2745 3194.1159 3204.5078 3579.1421 3594.1625 3699.4465 3718.4514 4.1880 4.7690 4.2433 4.2437 5.2590 3.5278 2.7666 2.5000 2.5437 3.4642 2.6703 3.2360 1.3490 1.4123 4.3962 4.3885 2.1672 2.8857 3.0300 3.5698 2.0531 2.6959 3.6068 3.7268 3.6957 3.4091 3.2861 4.8121 5.5223 1.3134 1.3725 1.3359 1.7355 3.3395 3.9380 2.2986 1.6727 4.0743 4.6340 4.7819 4.7796 4.8868 5.0268 4.5239 8.5807 4.4676 5.5007 6.4499 4.0679 4.7168 2.3441 1.5116 1.4562 2.9852 2.1511 4.9634 5.2489 1.4764 3.1772 2.8482 4.7089 1.5243 3.2635 5.5096 2.0226 2.3138 3.1653 1.2535 2.0122 1.2433 1.3204 1.4214 1.4246 1.4698 1.4863 2.4771 3.3483 1.5272 1.1922 1.1174 4.1020 3.9088 2.9477 2.1869 2.0766 3.9897 1.2774 1.5488 1.8847 1.4004 2.6382 1.2168 1.1631 1.1024 1.0460 1.1401 1.7825 1.8000 1.1769 1.0792 1.1209 1.0871 2.4859 1.1041 5.4368 7.0723 1.3292 2.5283 4.9572 2.2632 1.0518 1.0402 1.1031 1.0602 1.0356 1.0545 1.0454 1.1000 1.1030 1.1072 1.0996 1.0991 1.0983 1.0905 1.1061 1.1079 1.0911 1.0908 1.0470 1.0467 1.1024 1.1022 0.0005 0.0011 0.0015 0.0032 0.0056 0.0068 0.0089 0.0091 0.0132 0.0248 0.0202 0.0261 0.0198 0.0226 0.0906 0.1048 0.0603 0.0822 0.0915 0.1329 0.0910 0.1408 0.1942 0.2012 0.2207 0.2330 0.2307 0.4210 0.5917 0.1437 0.1619 0.1603 0.2257 0.4719 0.5791 0.3459 0.2741 0.7385 0.9148 0.9708 1.0436 1.1058 1.3151 1.2286 2.7401 1.5222 1.9764 2.3935 1.5498 1.8790 1.0360 0.6826 0.6873 1.4820 1.1022 2.6455 2.8240 0.8420 1.8631 1.8484 3.0874 1.0119 2.2008 3.9128 1.5129 1.7979 2.4939 1.0157 1.6355 1.0261 1.0938 1.2067 1.2306 1.2906 1.3108 2.2113 3.0472 1.3968 1.1214 1.1233 4.1816 3.9984 3.1167 2.3451 2.2488 4.5476 1.4787 1.8992 2.3257 1.7938 3.4092 1.5796 1.5130 1.4427 1.3698 1.4967 2.3496 2.3806 1.5648 1.4425 1.5149 1.4781 3.3852 1.5179 8.1282 10.8918 2.0669 4.0240 7.9334 3.6445 5.5102 5.4964 5.9196 5.7329 5.6185 5.7429 5.6969 6.0026 6.1198 6.2517 6.2939 6.3409 6.3509 6.3564 6.4775 6.5149 6.5585 6.5998 7.9022 7.9666 8.8891 8.9790 1.0602 0.8992 0.1524 1.7967 1.4655 3.6749 6.6920 3.5009 15.4030 2.1070 2.2916 1.2235 0.1727 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