Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273173/Gau-429671.inp" -scrdir="/scratch/webmo-1704971/273173/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 429672. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 22-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq ------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- C10H10Cl2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 1 D2 0 C 5 B5 3 A4 2 D3 0 C 6 B6 5 A5 3 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 6 A12 5 D11 0 H 6 B14 5 A13 3 D12 0 H 2 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 C 3 B19 2 A18 16 D17 0 Cl 20 B20 3 A19 2 D18 0 Cl 20 B21 21 A20 3 D19 0 Variables: B1 1.50261 B2 1.50402 B3 1.08435 B4 1.4315 B5 1.41459 B6 1.38305 B7 1.39381 B8 1.39296 B9 1.38545 B10 1.07825 B11 1.08345 B12 1.08329 B13 1.08335 B14 1.08395 B15 1.08275 B16 1.08986 B17 1.09014 B18 1.09457 B19 2.94704 B20 1.77698 B21 1.78089 A1 125.62815 A2 112.95096 A3 131.04366 A4 117.48695 A5 121.4643 A6 119.99015 A7 119.66668 A8 120.63353 A9 119.10525 A10 119.87449 A11 120.18378 A12 119.88734 A13 118.76675 A14 111.34649 A15 109.5838 A16 112.55702 A17 110.76925 A18 44.1222 A19 92.92266 A20 109.04282 D1 -164.58316 D2 24.79525 D3 173.02039 D4 179.37292 D5 0.42963 D6 -0.06665 D7 -0.28954 D8 -179.43478 D9 179.84317 D10 179.86191 D11 -179.89838 D12 -0.62896 D13 -16.49659 D14 174.08838 D15 -66.69763 D16 54.46971 D17 -97.56608 D18 -127.38449 D19 97.55583 Add virtual bond connecting atoms C20 and C2 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.504 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.1409 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4315 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4146 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4125 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.383 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3938 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.393 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3854 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0834 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0782 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.777 calculate D2E/DX2 analytically ! ! R22 R(20,22) 1.7809 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.5838 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 112.557 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.7693 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.2225 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 108.4525 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 108.1111 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.6281 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 115.5044 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 98.9019 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 111.3465 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 106.5972 calculate D2E/DX2 analytically ! ! A12 A(16,2,20) 90.7765 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.951 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 131.0437 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 115.4151 calculate D2E/DX2 analytically ! ! A16 A(3,5,6) 117.487 calculate D2E/DX2 analytically ! ! A17 A(3,5,10) 125.0512 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 117.4615 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.4643 calculate D2E/DX2 analytically ! ! A20 A(5,6,15) 118.7668 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 119.7689 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9901 calculate D2E/DX2 analytically ! ! A23 A(6,7,14) 119.8873 calculate D2E/DX2 analytically ! ! A24 A(8,7,14) 120.1217 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.6667 calculate D2E/DX2 analytically ! ! A26 A(7,8,13) 120.1838 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 120.1495 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.6335 calculate D2E/DX2 analytically ! ! A29 A(8,9,12) 119.8745 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 119.4918 calculate D2E/DX2 analytically ! ! A31 A(5,10,9) 120.7818 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 120.1123 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 119.1052 calculate D2E/DX2 analytically ! ! A34 A(2,20,21) 109.9403 calculate D2E/DX2 analytically ! ! A35 A(2,20,22) 111.056 calculate D2E/DX2 analytically ! ! A36 A(21,20,22) 109.0428 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 174.0884 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 27.1494 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,20) -68.0096 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -66.6976 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) 146.3634 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,20) 51.2043 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 54.4697 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) -92.4693 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,20) 172.3717 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -164.5832 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 24.7953 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,4) -16.4966 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,5) 172.8818 calculate D2E/DX2 analytically ! ! D14 D(20,2,3,4) 81.0695 calculate D2E/DX2 analytically ! ! D15 D(20,2,3,5) -89.5521 calculate D2E/DX2 analytically ! ! D16 D(1,2,20,21) -73.8669 calculate D2E/DX2 analytically ! ! D17 D(1,2,20,22) 165.3636 calculate D2E/DX2 analytically ! ! D18 D(3,2,20,21) 57.5814 calculate D2E/DX2 analytically ! ! D19 D(3,2,20,22) -63.1881 calculate D2E/DX2 analytically ! ! D20 D(16,2,20,21) 170.1573 calculate D2E/DX2 analytically ! ! D21 D(16,2,20,22) 49.3878 calculate D2E/DX2 analytically ! ! D22 D(2,3,5,6) 173.0204 calculate D2E/DX2 analytically ! ! D23 D(2,3,5,10) -7.1991 calculate D2E/DX2 analytically ! ! D24 D(4,3,5,6) 2.5834 calculate D2E/DX2 analytically ! ! D25 D(4,3,5,10) -177.6361 calculate D2E/DX2 analytically ! ! D26 D(3,5,6,7) 179.3729 calculate D2E/DX2 analytically ! ! D27 D(3,5,6,15) -0.629 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) -0.4246 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,15) 179.5736 calculate D2E/DX2 analytically ! ! D30 D(3,5,10,9) -179.7152 calculate D2E/DX2 analytically ! ! D31 D(3,5,10,11) 0.004 calculate D2E/DX2 analytically ! ! D32 D(6,5,10,9) 0.0654 calculate D2E/DX2 analytically ! ! D33 D(6,5,10,11) 179.7846 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) 0.4296 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,14) -179.8984 calculate D2E/DX2 analytically ! ! D36 D(15,6,7,8) -179.5685 calculate D2E/DX2 analytically ! ! D37 D(15,6,7,14) 0.1035 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,9) -0.0666 calculate D2E/DX2 analytically ! ! D39 D(6,7,8,13) 179.8619 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,9) -179.7379 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,13) 0.1907 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,10) -0.2895 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,12) 179.8432 calculate D2E/DX2 analytically ! ! D44 D(13,8,9,10) 179.7819 calculate D2E/DX2 analytically ! ! D45 D(13,8,9,12) -0.0854 calculate D2E/DX2 analytically ! ! D46 D(8,9,10,5) 0.2872 calculate D2E/DX2 analytically ! ! D47 D(8,9,10,11) -179.4348 calculate D2E/DX2 analytically ! ! D48 D(12,9,10,5) -179.845 calculate D2E/DX2 analytically ! ! D49 D(12,9,10,11) 0.433 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 117 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.502606 3 6 0 1.222490 0.000000 2.378731 4 1 0 1.005451 -0.265443 3.407441 5 6 0 2.557455 0.452781 2.129630 6 6 0 3.460142 0.454714 3.218765 7 6 0 4.772775 0.863386 3.067741 8 6 0 5.229579 1.294091 1.823343 9 6 0 4.358523 1.308740 0.736429 10 6 0 3.044433 0.893723 0.879228 11 1 0 2.393986 0.906550 0.019361 12 1 0 4.709358 1.645301 -0.231817 13 1 0 6.256489 1.616983 1.702020 14 1 0 5.442739 0.853000 3.919024 15 1 0 3.106800 0.127087 4.189725 16 1 0 -0.819015 -0.533115 1.968817 17 1 0 -1.021358 -0.105756 -0.365306 18 1 0 0.398250 0.924621 -0.418180 19 1 0 0.594754 -0.832882 -0.388139 20 6 0 -0.989789 1.869231 1.833895 21 17 0 0.114538 3.212745 1.469096 22 17 0 -1.540293 2.011449 3.521584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502606 0.000000 3 C 2.674480 1.504021 0.000000 4 H 3.562590 2.170205 1.084347 0.000000 5 C 3.358707 2.671843 1.431501 2.134798 0.000000 6 C 4.747610 3.889030 2.433004 2.565099 1.414590 7 C 5.738977 5.096515 3.718157 3.947452 2.440552 8 C 5.687508 5.396855 4.247339 4.773339 2.818131 9 C 4.609973 4.614819 3.774210 4.566777 2.432595 10 C 3.292470 3.233560 2.523237 3.448619 1.412473 11 H 2.559957 2.958550 2.785833 3.844565 2.164685 12 H 4.993877 5.281410 4.656203 5.532998 3.410164 13 H 6.682452 6.465142 5.330452 5.833129 3.901419 14 H 6.760900 6.015821 4.572812 4.604580 3.418621 15 H 5.217486 4.109619 2.616577 2.276338 2.156815 16 H 2.198007 1.082751 2.149415 2.338795 3.521136 17 H 1.089865 2.131537 3.546235 4.285683 4.398246 18 H 1.090139 2.168628 3.058923 4.052200 3.372852 19 H 1.094567 2.149963 2.956910 3.859674 3.441553 20 C 2.799442 2.140901 2.947041 3.318714 3.831022 21 Cl 3.534557 3.214961 3.518057 4.080282 3.744536 22 Cl 4.338200 3.239553 3.603472 3.417320 4.599839 6 7 8 9 10 6 C 0.000000 7 C 1.383049 0.000000 8 C 2.404717 1.393809 0.000000 9 C 2.774606 2.409349 1.392959 0.000000 10 C 2.416397 2.788848 2.413816 1.385447 0.000000 11 H 3.402504 3.866927 3.383064 2.129636 1.078247 12 H 3.858051 3.391533 2.148874 1.083448 2.138052 13 H 3.386878 2.152792 1.083293 2.151663 3.393729 14 H 2.140020 1.083347 2.152180 3.392953 3.872194 15 H 1.083953 2.139265 3.386422 3.858545 3.398678 16 H 4.566110 5.867364 6.320232 5.631884 4.260200 17 H 5.765721 6.804192 6.769340 5.670780 4.367892 18 H 4.777381 5.593913 5.338789 4.142998 2.947288 19 H 4.783107 5.681223 5.558442 4.474054 3.253969 20 C 4.870381 5.978398 6.245914 5.488445 4.258867 21 Cl 4.675591 5.456586 5.474520 4.708869 3.782869 22 Cl 5.245901 6.432639 7.016394 6.561015 5.408425 11 12 13 14 15 11 H 0.000000 12 H 2.443315 0.000000 13 H 4.272585 2.476720 0.000000 14 H 4.950266 4.288947 2.482129 0.000000 15 H 4.302047 4.941984 4.281239 2.461065 0.000000 16 H 4.024474 6.336497 7.399788 6.703297 4.558544 17 H 3.582919 5.993757 7.759428 7.814042 6.151765 18 H 2.043216 4.374901 6.268459 6.653070 5.404174 19 H 2.535531 4.805809 6.513513 6.700509 5.309309 20 C 3.958437 6.066101 7.251866 6.837976 5.036571 21 Cl 3.551922 5.144158 6.350140 6.321414 5.086918 22 Cl 5.381906 7.299330 8.015998 7.089619 5.058923 16 17 18 19 20 16 H 0.000000 17 H 2.381535 0.000000 18 H 3.050325 1.754925 0.000000 19 H 2.764750 1.772301 1.768710 0.000000 20 C 2.412184 2.956020 2.809053 3.840524 0.000000 21 Cl 3.892648 3.958250 2.979566 4.477391 1.776977 22 Cl 3.066942 4.456430 4.523371 5.285317 1.780892 21 22 21 Cl 0.000000 22 Cl 2.897289 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927579 2.385150 -0.903359 2 6 0 -1.042357 0.946267 -1.320808 3 6 0 0.088862 -0.043480 -1.373939 4 1 0 -0.153776 -0.932676 -1.945136 5 6 0 1.333270 -0.087492 -0.667748 6 6 0 2.134430 -1.242276 -0.828000 7 6 0 3.357544 -1.365966 -0.194345 8 6 0 3.821354 -0.342832 0.630751 9 6 0 3.047986 0.801605 0.811027 10 6 0 1.825235 0.935003 0.173415 11 1 0 1.251073 1.835288 0.323224 12 1 0 3.404100 1.597881 1.453667 13 1 0 4.777891 -0.437387 1.130370 14 1 0 3.951043 -2.261073 -0.336416 15 1 0 1.774013 -2.043168 -1.463314 16 1 0 -1.782949 0.739660 -2.083164 17 1 0 -1.881305 2.888472 -1.061088 18 1 0 -0.674806 2.495712 0.151290 19 1 0 -0.162350 2.900354 -1.492483 20 6 0 -2.380380 0.264365 0.205024 21 17 0 -1.516456 0.127647 1.751824 22 17 0 -3.074905 -1.320890 -0.214711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1274218 0.3860303 0.3760294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 816.2726160502 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.39D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 5 forward-backward iterations EnCoef did 6 forward-backward iterations SCF Done: E(RB3LYP) = -1307.51376291 A.U. after 20 cycles NFock= 20 Conv=0.35D-08 -V/T= 2.0032 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 400 NBasis= 400 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 400 NOA= 52 NOB= 52 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.18226354D+03 **** Warning!!: The smallest alpha delta epsilon is 0.91204721D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3254455372. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 2.62D-14 1.45D-09 XBig12= 2.11D-01 1.34D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.62D-14 1.45D-09 XBig12= 4.63D-02 8.37D-02. 63 vectors produced by pass 2 Test12= 2.62D-14 1.45D-09 XBig12= 5.41D-04 4.62D-03. 63 vectors produced by pass 3 Test12= 2.62D-14 1.45D-09 XBig12= 3.38D-06 2.48D-04. 63 vectors produced by pass 4 Test12= 2.62D-14 1.45D-09 XBig12= 1.53D-08 1.47D-05. 63 vectors produced by pass 5 Test12= 2.62D-14 1.45D-09 XBig12= 3.69D-11 4.28D-07. 29 vectors produced by pass 6 Test12= 2.62D-14 1.45D-09 XBig12= 4.98D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 407 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55971-101.55815 -10.29880 -10.22214 -10.21348 Alpha occ. eigenvalues -- -10.20550 -10.19516 -10.19483 -10.19409 -10.19138 Alpha occ. eigenvalues -- -10.19124 -10.17513 -9.47361 -9.47204 -7.23721 Alpha occ. eigenvalues -- -7.23571 -7.22977 -7.22809 -7.22797 -7.22645 Alpha occ. eigenvalues -- -0.89076 -0.88201 -0.82255 -0.81116 -0.77210 Alpha occ. eigenvalues -- -0.76608 -0.69926 -0.63151 -0.62647 -0.58758 Alpha occ. eigenvalues -- -0.56921 -0.52248 -0.49467 -0.48020 -0.45518 Alpha occ. eigenvalues -- -0.44373 -0.44160 -0.43727 -0.42928 -0.39759 Alpha occ. eigenvalues -- -0.39353 -0.38565 -0.37832 -0.37701 -0.36398 Alpha occ. eigenvalues -- -0.35036 -0.32420 -0.31011 -0.30483 -0.27730 Alpha occ. eigenvalues -- -0.27600 -0.21007 Alpha virt. eigenvalues -- -0.11886 -0.03391 -0.03015 -0.00749 -0.00513 Alpha virt. eigenvalues -- 0.00777 0.01079 0.02291 0.02597 0.03077 Alpha virt. eigenvalues -- 0.03217 0.04077 0.04719 0.05307 0.05781 Alpha virt. eigenvalues -- 0.05960 0.06866 0.07352 0.08195 0.08454 Alpha virt. eigenvalues -- 0.09017 0.09362 0.09733 0.10520 0.10756 Alpha virt. eigenvalues -- 0.11603 0.12188 0.12506 0.12549 0.13160 Alpha virt. eigenvalues -- 0.13651 0.13875 0.14435 0.14954 0.15316 Alpha virt. eigenvalues -- 0.15675 0.16144 0.16636 0.17317 0.17620 Alpha virt. eigenvalues -- 0.18055 0.18605 0.18727 0.19134 0.19317 Alpha virt. eigenvalues -- 0.19885 0.19980 0.20907 0.21107 0.21454 Alpha virt. eigenvalues -- 0.21945 0.22591 0.22751 0.23449 0.23544 Alpha virt. eigenvalues -- 0.24283 0.25113 0.25382 0.25661 0.26469 Alpha virt. eigenvalues -- 0.26950 0.27389 0.27925 0.28060 0.30453 Alpha virt. eigenvalues -- 0.30946 0.31479 0.32116 0.32996 0.34330 Alpha virt. eigenvalues -- 0.35966 0.36929 0.38338 0.39162 0.40959 Alpha virt. eigenvalues -- 0.41858 0.42760 0.43246 0.44651 0.45319 Alpha virt. eigenvalues -- 0.45736 0.46131 0.46877 0.47487 0.48328 Alpha virt. eigenvalues -- 0.48890 0.49047 0.49794 0.50096 0.50322 Alpha virt. eigenvalues -- 0.51233 0.51417 0.51892 0.52996 0.53640 Alpha virt. eigenvalues -- 0.54139 0.55363 0.55455 0.57031 0.57865 Alpha virt. eigenvalues -- 0.58627 0.58747 0.60362 0.61744 0.62051 Alpha virt. eigenvalues -- 0.62430 0.63413 0.63755 0.64209 0.64821 Alpha virt. eigenvalues -- 0.66288 0.66916 0.67314 0.67711 0.68487 Alpha virt. eigenvalues -- 0.68715 0.69348 0.69831 0.70411 0.71059 Alpha virt. eigenvalues -- 0.71411 0.73309 0.73999 0.74914 0.75490 Alpha virt. eigenvalues -- 0.76259 0.77006 0.79052 0.79341 0.79867 Alpha virt. eigenvalues -- 0.80090 0.81312 0.82013 0.82144 0.83059 Alpha virt. eigenvalues -- 0.83883 0.84315 0.84816 0.86968 0.88017 Alpha virt. eigenvalues -- 0.88717 0.89751 0.91954 0.95230 0.97201 Alpha virt. eigenvalues -- 0.97895 1.01659 1.02284 1.04066 1.04617 Alpha virt. eigenvalues -- 1.06819 1.08618 1.10961 1.12069 1.13038 Alpha virt. eigenvalues -- 1.15236 1.16672 1.18256 1.19204 1.19890 Alpha virt. eigenvalues -- 1.20914 1.22526 1.23355 1.24421 1.26221 Alpha virt. eigenvalues -- 1.28124 1.28794 1.29982 1.30904 1.31439 Alpha virt. eigenvalues -- 1.33001 1.33294 1.34049 1.34986 1.35834 Alpha virt. eigenvalues -- 1.38053 1.39022 1.42780 1.44040 1.46216 Alpha virt. eigenvalues -- 1.47451 1.49011 1.50653 1.54028 1.56016 Alpha virt. eigenvalues -- 1.56851 1.59657 1.60300 1.64098 1.66468 Alpha virt. eigenvalues -- 1.67871 1.75533 1.77424 1.78633 1.82286 Alpha virt. eigenvalues -- 1.86344 1.88563 1.90417 1.91208 1.98335 Alpha virt. eigenvalues -- 2.00094 2.03061 2.07540 2.15800 2.18024 Alpha virt. eigenvalues -- 2.20480 2.21895 2.23765 2.26247 2.27572 Alpha virt. eigenvalues -- 2.28927 2.30788 2.31997 2.32835 2.34056 Alpha virt. eigenvalues -- 2.35616 2.36485 2.38011 2.38942 2.39674 Alpha virt. eigenvalues -- 2.40499 2.41284 2.42943 2.46523 2.47614 Alpha virt. eigenvalues -- 2.50963 2.54082 2.55265 2.56759 2.57291 Alpha virt. eigenvalues -- 2.58109 2.60827 2.63864 2.64529 2.65653 Alpha virt. eigenvalues -- 2.66362 2.70256 2.71953 2.73205 2.73986 Alpha virt. eigenvalues -- 2.74685 2.75756 2.77348 2.79245 2.81147 Alpha virt. eigenvalues -- 2.82544 2.83233 2.84118 2.87969 2.88973 Alpha virt. eigenvalues -- 2.90670 2.92616 2.96215 2.96755 2.98427 Alpha virt. eigenvalues -- 3.04840 3.07363 3.09094 3.10359 3.11506 Alpha virt. eigenvalues -- 3.13055 3.14623 3.17107 3.19268 3.19420 Alpha virt. eigenvalues -- 3.22298 3.25613 3.26487 3.27505 3.28582 Alpha virt. eigenvalues -- 3.29330 3.29918 3.31713 3.34560 3.34880 Alpha virt. eigenvalues -- 3.36671 3.37388 3.41138 3.42526 3.43570 Alpha virt. eigenvalues -- 3.45298 3.47677 3.48808 3.49503 3.51175 Alpha virt. eigenvalues -- 3.54055 3.54280 3.55798 3.57017 3.58169 Alpha virt. eigenvalues -- 3.59153 3.60120 3.60640 3.61690 3.63955 Alpha virt. eigenvalues -- 3.65423 3.67110 3.67769 3.68683 3.69973 Alpha virt. eigenvalues -- 3.71538 3.73247 3.74992 3.75392 3.75934 Alpha virt. eigenvalues -- 3.82188 3.84097 3.86271 3.88043 3.91044 Alpha virt. eigenvalues -- 3.92698 3.93643 3.96761 3.99886 4.04412 Alpha virt. eigenvalues -- 4.09008 4.13422 4.22095 4.23934 4.26474 Alpha virt. eigenvalues -- 4.40637 4.52151 4.53247 4.59552 4.69617 Alpha virt. eigenvalues -- 4.79762 4.99417 5.27568 9.78824 9.81701 Alpha virt. eigenvalues -- 23.41194 23.66343 23.85073 23.92386 24.00104 Alpha virt. eigenvalues -- 24.01739 24.04096 24.09115 24.10956 24.15040 Alpha virt. eigenvalues -- 25.88054 25.96504 26.02688 26.09649 26.87265 Alpha virt. eigenvalues -- 27.24864 215.79210 215.82403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.087716 -0.407417 0.782613 0.000165 -0.997066 -0.186341 2 C -0.407417 8.019896 -1.449979 -0.011557 -0.238174 -1.253348 3 C 0.782613 -1.449979 11.610660 0.435386 -4.667069 1.114217 4 H 0.000165 -0.011557 0.435386 0.568491 -0.144135 0.062115 5 C -0.997066 -0.238174 -4.667069 -0.144135 13.839323 -2.104165 6 C -0.186341 -1.253348 1.114217 0.062115 -2.104165 11.556728 7 C -0.045206 -0.261141 -0.957094 0.013208 1.135578 -0.530850 8 C 0.011451 -0.015128 -0.085052 0.001980 -0.988646 0.573996 9 C -0.045678 0.548158 -0.336767 -0.006964 0.219716 -1.584888 10 C 0.395818 0.787237 0.182493 -0.029447 -1.389717 -2.149436 11 H -0.013759 0.011603 -0.014191 -0.000258 -0.095556 0.028462 12 H 0.000932 -0.001517 -0.002017 0.000030 0.042521 -0.005112 13 H 0.000054 0.000023 0.001879 -0.000005 -0.001057 0.026289 14 H -0.000028 0.000506 0.002826 -0.000075 0.013877 -0.022866 15 H -0.000470 0.005045 0.008335 0.007780 -0.091648 0.442575 16 H -0.054690 0.386620 0.014853 -0.009301 0.009241 -0.004601 17 H 0.395073 -0.050663 0.022923 -0.000239 0.021030 0.005651 18 H 0.367310 0.035448 -0.051563 -0.000079 0.005752 -0.006910 19 H 0.454594 -0.139609 0.045014 0.000151 -0.001744 0.004780 20 C -0.179095 -0.316776 -0.312087 0.014160 0.283412 0.362886 21 Cl 0.126980 -0.197330 0.334489 -0.003705 -0.247132 0.020617 22 Cl -0.016956 -0.168250 -0.008546 0.001630 0.272238 0.024958 7 8 9 10 11 12 1 C -0.045206 0.011451 -0.045678 0.395818 -0.013759 0.000932 2 C -0.261141 -0.015128 0.548158 0.787237 0.011603 -0.001517 3 C -0.957094 -0.085052 -0.336767 0.182493 -0.014191 -0.002017 4 H 0.013208 0.001980 -0.006964 -0.029447 -0.000258 0.000030 5 C 1.135578 -0.988646 0.219716 -1.389717 -0.095556 0.042521 6 C -0.530850 0.573996 -1.584888 -2.149436 0.028462 -0.005112 7 C 6.539047 0.260055 0.409178 -0.686966 -0.010723 0.023077 8 C 0.260055 5.580146 -0.100620 0.491719 0.033606 -0.081421 9 C 0.409178 -0.100620 8.022382 -1.059759 -0.040047 0.391897 10 C -0.686966 0.491719 -1.059759 9.736203 0.433339 -0.030629 11 H -0.010723 0.033606 -0.040047 0.433339 0.583821 -0.006094 12 H 0.023077 -0.081421 0.391897 -0.030629 -0.006094 0.584388 13 H -0.071600 0.428450 -0.068861 0.022382 -0.000427 -0.005426 14 H 0.395689 -0.063472 0.015789 -0.004062 0.000101 -0.000408 15 H -0.046412 0.021118 -0.002989 -0.005215 -0.000466 0.000094 16 H 0.002095 -0.000351 0.004113 0.011002 0.000083 -0.000001 17 H -0.000345 0.000152 -0.004200 -0.014575 0.000390 -0.000001 18 H 0.001625 -0.001678 0.018554 0.006826 0.003647 -0.000010 19 H 0.002765 -0.001777 -0.001197 -0.015704 -0.000867 0.000004 20 C 0.045334 -0.010416 0.009305 -0.419019 -0.004634 -0.000076 21 Cl -0.037990 0.002903 -0.010365 0.080644 0.001805 -0.000017 22 Cl 0.020566 0.000234 -0.010582 -0.018331 0.000524 0.000005 13 14 15 16 17 18 1 C 0.000054 -0.000028 -0.000470 -0.054690 0.395073 0.367310 2 C 0.000023 0.000506 0.005045 0.386620 -0.050663 0.035448 3 C 0.001879 0.002826 0.008335 0.014853 0.022923 -0.051563 4 H -0.000005 -0.000075 0.007780 -0.009301 -0.000239 -0.000079 5 C -0.001057 0.013877 -0.091648 0.009241 0.021030 0.005752 6 C 0.026289 -0.022866 0.442575 -0.004601 0.005651 -0.006910 7 C -0.071600 0.395689 -0.046412 0.002095 -0.000345 0.001625 8 C 0.428450 -0.063472 0.021118 -0.000351 0.000152 -0.001678 9 C -0.068861 0.015789 -0.002989 0.004113 -0.004200 0.018554 10 C 0.022382 -0.004062 -0.005215 0.011002 -0.014575 0.006826 11 H -0.000427 0.000101 -0.000466 0.000083 0.000390 0.003647 12 H -0.005426 -0.000408 0.000094 -0.000001 -0.000001 -0.000010 13 H 0.581935 -0.005413 -0.000389 0.000000 -0.000000 0.000000 14 H -0.005413 0.584015 -0.006522 -0.000001 0.000000 -0.000000 15 H -0.000389 -0.006522 0.578169 -0.000042 -0.000001 -0.000002 16 H 0.000000 -0.000001 -0.000042 0.574098 -0.009108 0.005540 17 H -0.000000 0.000000 -0.000001 -0.009108 0.542752 -0.025347 18 H 0.000000 -0.000000 -0.000002 0.005540 -0.025347 0.541737 19 H 0.000000 -0.000000 0.000003 0.000782 -0.026108 -0.035536 20 C -0.000004 -0.000025 -0.000211 -0.059380 0.004877 -0.028955 21 Cl -0.000019 0.000009 0.000120 0.008702 -0.000980 0.015163 22 Cl -0.000001 0.000003 -0.000079 0.020262 -0.000612 0.003390 19 20 21 22 1 C 0.454594 -0.179095 0.126980 -0.016956 2 C -0.139609 -0.316776 -0.197330 -0.168250 3 C 0.045014 -0.312087 0.334489 -0.008546 4 H 0.000151 0.014160 -0.003705 0.001630 5 C -0.001744 0.283412 -0.247132 0.272238 6 C 0.004780 0.362886 0.020617 0.024958 7 C 0.002765 0.045334 -0.037990 0.020566 8 C -0.001777 -0.010416 0.002903 0.000234 9 C -0.001197 0.009305 -0.010365 -0.010582 10 C -0.015704 -0.419019 0.080644 -0.018331 11 H -0.000867 -0.004634 0.001805 0.000524 12 H 0.000004 -0.000076 -0.000017 0.000005 13 H 0.000000 -0.000004 -0.000019 -0.000001 14 H -0.000000 -0.000025 0.000009 0.000003 15 H 0.000003 -0.000211 0.000120 -0.000079 16 H 0.000782 -0.059380 0.008702 0.020262 17 H -0.026108 0.004877 -0.000980 -0.000612 18 H -0.035536 -0.028955 0.015163 0.003390 19 H 0.555540 0.021875 -0.005142 -0.000955 20 C 0.021875 6.980918 -0.209708 -0.214032 21 Cl -0.005142 -0.209708 17.161317 0.113808 22 Cl -0.000955 -0.214032 0.113808 17.108960 Mulliken charges: 1 1 C -0.676001 2 C 0.716354 3 C -0.671322 4 H 0.100668 5 C 1.123421 6 C -0.374758 7 C -0.199892 8 C -0.057248 9 C -0.366174 10 C -0.324804 11 H 0.089642 12 H 0.089780 13 H 0.092190 14 H 0.090056 15 H 0.091208 16 H 0.100085 17 H 0.139332 18 H 0.145087 19 H 0.143131 20 C 0.031651 21 Cl -0.154170 22 Cl -0.128234 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.248452 2 C 0.816439 3 C -0.570654 5 C 1.123421 6 C -0.283550 7 C -0.109836 8 C 0.034942 9 C -0.276395 10 C -0.235162 20 C 0.031651 21 Cl -0.154170 22 Cl -0.128234 APT charges: 1 1 C -1.292964 2 C 0.160964 3 C -0.554560 4 H 0.364864 5 C -0.424904 6 C -0.631072 7 C -0.430985 8 C -0.371770 9 C -0.376029 10 C -0.676318 11 H 0.214227 12 H 0.589888 13 H 0.866836 14 H 0.746077 15 H 0.360705 16 H 0.506229 17 H 0.580325 18 H 0.163820 19 H 0.417228 20 C -0.188986 21 Cl -0.137406 22 Cl 0.113831 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.131592 2 C 0.667193 3 C -0.189696 5 C -0.424904 6 C -0.270367 7 C 0.315092 8 C 0.495066 9 C 0.213859 10 C -0.462091 20 C -0.188986 21 Cl -0.137406 22 Cl 0.113831 Electronic spatial extent (au): = 3142.2266 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2436 Y= 0.4824 Z= -1.1463 Tot= 3.4738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.8466 YY= -81.5547 ZZ= -85.9748 XY= -2.8648 XZ= 5.3656 YZ= 2.6049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3879 YY= 2.9040 ZZ= -1.5161 XY= -2.8648 XZ= 5.3656 YZ= 2.6049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.8139 YYY= -5.0311 ZZZ= 7.4728 XYY= 2.4997 XXY= -11.1086 XXZ= 15.1081 XZZ= -7.9545 YZZ= -1.9200 YYZ= -3.2408 XYZ= 7.9307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2845.3960 YYYY= -751.5622 ZZZZ= -626.0188 XXXY= -25.0271 XXXZ= 74.5857 YYYX= 7.8127 YYYZ= 15.2519 ZZZX= 8.1051 ZZZY= 10.4529 XXYY= -585.1550 XXZZ= -592.7291 YYZZ= -227.0088 XXYZ= 14.5796 YYXZ= 3.7923 ZZXY= 8.8695 N-N= 8.162726160502D+02 E-N=-4.717612283089D+03 KE= 1.303335077281D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 569.858 -28.626 247.723 -29.206 27.819 258.415 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001942 -0.000000135 -0.000039164 2 6 0.052800709 0.004226563 0.040231603 3 6 -0.063812910 0.007408361 -0.041598804 4 1 0.000001412 -0.000000454 -0.000000273 5 6 0.000003249 0.000000765 -0.000005245 6 6 0.000001950 0.000000678 0.000002179 7 6 -0.000003163 -0.000001899 0.000003340 8 6 -0.000001835 0.000000512 -0.000006826 9 6 0.000007112 0.000000708 0.000000615 10 6 -0.000006508 -0.000001347 0.000004416 11 1 0.000003581 -0.000000619 -0.000000511 12 1 -0.000000909 -0.000000822 -0.000000600 13 1 0.000000223 -0.000000529 0.000000231 14 1 0.000000802 -0.000000221 -0.000000740 15 1 0.000000061 0.000000384 -0.000000360 16 1 0.000000104 -0.000004654 -0.000002944 17 1 -0.000001390 -0.000000022 0.000003931 18 1 -0.000007591 -0.000000865 0.000002908 19 1 -0.000001618 -0.000000090 0.000003699 20 6 0.011055872 -0.011580319 0.001373330 21 17 -0.000037551 -0.000038594 0.000009950 22 17 -0.000003542 -0.000007400 0.000019264 ------------------------------------------------------------------- Cartesian Forces: Max 0.063812910 RMS 0.012637139 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076096641 RMS 0.007645128 Search for a saddle point. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02926 0.00121 0.00436 0.00502 0.01039 Eigenvalues --- 0.01411 0.01651 0.01684 0.01714 0.02229 Eigenvalues --- 0.02234 0.02294 0.02468 0.02613 0.02706 Eigenvalues --- 0.02771 0.03095 0.04445 0.04516 0.06400 Eigenvalues --- 0.06413 0.07684 0.09657 0.10955 0.11158 Eigenvalues --- 0.11655 0.11866 0.12129 0.12403 0.12529 Eigenvalues --- 0.12867 0.14405 0.15229 0.16182 0.17019 Eigenvalues --- 0.17928 0.19266 0.19573 0.20370 0.21721 Eigenvalues --- 0.22724 0.27714 0.30719 0.32123 0.32900 Eigenvalues --- 0.33651 0.34395 0.34748 0.35421 0.35466 Eigenvalues --- 0.35562 0.35686 0.35793 0.35816 0.39022 Eigenvalues --- 0.40991 0.44350 0.45365 0.47153 0.50415 Eigenvectors required to have negative eigenvalues: R7 A9 R5 D8 D2 1 -0.90597 0.14026 0.12999 0.12186 0.12015 D5 D11 A12 A11 D10 1 0.11575 0.11558 0.10889 -0.10143 0.08001 RFO step: Lambda0=1.208534714D-03 Lambda=-2.83484862D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.07595750 RMS(Int)= 0.00660353 Iteration 2 RMS(Cart)= 0.01461033 RMS(Int)= 0.00045333 Iteration 3 RMS(Cart)= 0.00001679 RMS(Int)= 0.00045308 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83951 0.00003 0.00000 0.00385 0.00385 2.84336 R2 2.05955 -0.00000 0.00000 -0.00086 -0.00086 2.05868 R3 2.06006 -0.00000 0.00000 -0.00012 -0.00012 2.05995 R4 2.06843 -0.00000 0.00000 -0.00008 -0.00008 2.06835 R5 2.84219 -0.07610 0.00000 -0.25971 -0.25971 2.58247 R6 2.04610 0.00000 0.00000 0.00184 0.00184 2.04794 R7 4.04572 -0.01503 0.00000 0.08755 0.08755 4.13326 R8 2.04912 -0.00000 0.00000 0.00262 0.00262 2.05174 R9 2.70514 0.00000 0.00000 0.02595 0.02595 2.73109 R10 2.67319 0.00000 0.00000 -0.00708 -0.00708 2.66611 R11 2.66919 -0.00000 0.00000 -0.00538 -0.00538 2.66380 R12 2.61358 -0.00000 0.00000 0.00288 0.00288 2.61647 R13 2.04837 -0.00000 0.00000 0.00021 0.00021 2.04858 R14 2.63392 0.00000 0.00000 -0.00231 -0.00231 2.63160 R15 2.04723 0.00000 0.00000 0.00005 0.00005 2.04728 R16 2.63231 -0.00000 0.00000 -0.00167 -0.00167 2.63064 R17 2.04713 0.00000 0.00000 0.00011 0.00011 2.04723 R18 2.61812 0.00000 0.00000 0.00266 0.00266 2.62078 R19 2.04742 -0.00000 0.00000 0.00010 0.00010 2.04752 R20 2.03759 -0.00000 0.00000 -0.00000 -0.00000 2.03759 R21 3.35800 -0.00005 0.00000 -0.00262 -0.00262 3.35538 R22 3.36540 0.00002 0.00000 0.00337 0.00337 3.36877 A1 1.91260 -0.00001 0.00000 0.00338 0.00338 1.91598 A2 1.96449 0.00000 0.00000 0.00371 0.00370 1.96819 A3 1.93329 -0.00000 0.00000 -0.00496 -0.00496 1.92833 A4 1.87138 0.00000 0.00000 -0.00092 -0.00093 1.87045 A5 1.89285 0.00000 0.00000 -0.00054 -0.00054 1.89232 A6 1.88689 0.00000 0.00000 -0.00071 -0.00071 1.88619 A7 2.19262 0.00253 0.00000 0.04236 0.04070 2.23333 A8 2.01593 -0.00144 0.00000 -0.02043 -0.02187 1.99406 A9 1.72616 0.00646 0.00000 0.00979 0.01075 1.73691 A10 1.94336 0.00017 0.00000 0.02926 0.02698 1.97034 A11 1.86047 -0.01027 0.00000 -0.08969 -0.08851 1.77196 A12 1.58435 0.00119 0.00000 -0.01946 -0.01900 1.56535 A13 1.97137 -0.00000 0.00000 0.02030 0.02022 1.99159 A14 2.28714 0.00001 0.00000 0.01624 0.01613 2.30327 A15 2.01437 -0.00001 0.00000 -0.03303 -0.03316 1.98121 A16 2.05053 -0.00001 0.00000 -0.00383 -0.00383 2.04670 A17 2.18256 0.00001 0.00000 0.00425 0.00425 2.18681 A18 2.05009 -0.00000 0.00000 -0.00042 -0.00042 2.04967 A19 2.11995 0.00000 0.00000 0.00184 0.00184 2.12179 A20 2.07287 -0.00000 0.00000 0.00004 0.00004 2.07291 A21 2.09036 0.00000 0.00000 -0.00188 -0.00188 2.08848 A22 2.09422 -0.00000 0.00000 -0.00064 -0.00064 2.09359 A23 2.09243 0.00000 0.00000 -0.00007 -0.00007 2.09236 A24 2.09652 -0.00000 0.00000 0.00071 0.00071 2.09723 A25 2.08858 0.00000 0.00000 -0.00151 -0.00151 2.08706 A26 2.09760 -0.00000 0.00000 0.00087 0.00087 2.09847 A27 2.09700 0.00000 0.00000 0.00065 0.00065 2.09765 A28 2.10545 -0.00000 0.00000 -0.00006 -0.00006 2.10540 A29 2.09220 0.00000 0.00000 0.00046 0.00046 2.09266 A30 2.08553 -0.00000 0.00000 -0.00040 -0.00040 2.08513 A31 2.10804 0.00000 0.00000 0.00081 0.00081 2.10885 A32 2.09636 0.00000 0.00000 0.00303 0.00303 2.09939 A33 2.07878 -0.00000 0.00000 -0.00385 -0.00385 2.07493 A34 1.91882 0.00002 0.00000 -0.00748 -0.00757 1.91125 A35 1.93829 -0.00003 0.00000 -0.01221 -0.01230 1.92600 A36 1.90316 0.00001 0.00000 -0.00688 -0.00705 1.89611 D1 3.03842 0.00304 0.00000 0.06279 0.06256 3.10097 D2 0.47385 0.00060 0.00000 -0.04717 -0.04673 0.42712 D3 -1.18699 -0.00364 0.00000 -0.02599 -0.02621 -1.21320 D4 -1.16409 0.00304 0.00000 0.06629 0.06606 -1.09803 D5 2.55452 0.00060 0.00000 -0.04367 -0.04322 2.51130 D6 0.89368 -0.00364 0.00000 -0.02249 -0.02271 0.87098 D7 0.95068 0.00304 0.00000 0.06440 0.06417 1.01485 D8 -1.61389 0.00060 0.00000 -0.04556 -0.04511 -1.65901 D9 3.00845 -0.00364 0.00000 -0.02438 -0.02460 2.98386 D10 -2.87252 -0.00023 0.00000 -0.04697 -0.04802 -2.92053 D11 0.43276 -0.00023 0.00000 -0.07172 -0.07306 0.35969 D12 -0.28792 0.00164 0.00000 0.04504 0.04643 -0.24149 D13 3.01736 0.00164 0.00000 0.02029 0.02139 3.03874 D14 1.41493 -0.00141 0.00000 -0.00555 -0.00546 1.40947 D15 -1.56298 -0.00141 0.00000 -0.03030 -0.03051 -1.59349 D16 -1.28922 -0.00072 0.00000 -0.02174 -0.02229 -1.31151 D17 2.88614 -0.00072 0.00000 -0.00020 -0.00084 2.88530 D18 1.00499 0.00079 0.00000 -0.01033 -0.01051 0.99448 D19 -1.10284 0.00079 0.00000 0.01122 0.01094 -1.09190 D20 2.96980 -0.00006 0.00000 0.00165 0.00252 2.97232 D21 0.86198 -0.00006 0.00000 0.02319 0.02397 0.88595 D22 3.01978 -0.00000 0.00000 0.00348 0.00326 3.02304 D23 -0.12565 -0.00000 0.00000 0.00393 0.00371 -0.12194 D24 0.04509 -0.00000 0.00000 -0.02586 -0.02564 0.01945 D25 -3.10033 -0.00000 0.00000 -0.02541 -0.02519 -3.12553 D26 3.13065 0.00000 0.00000 0.00346 0.00345 3.13410 D27 -0.01098 0.00000 0.00000 0.00258 0.00258 -0.00840 D28 -0.00741 0.00000 0.00000 0.00303 0.00303 -0.00438 D29 3.13415 -0.00000 0.00000 0.00215 0.00215 3.13630 D30 -3.13662 -0.00000 0.00000 -0.00156 -0.00156 -3.13819 D31 0.00007 -0.00000 0.00000 -0.00328 -0.00328 -0.00321 D32 0.00114 0.00000 0.00000 -0.00112 -0.00112 0.00002 D33 3.13783 -0.00000 0.00000 -0.00283 -0.00284 3.13500 D34 0.00750 -0.00000 0.00000 -0.00276 -0.00277 0.00473 D35 -3.13982 -0.00000 0.00000 -0.00102 -0.00102 -3.14084 D36 -3.13406 0.00000 0.00000 -0.00188 -0.00188 -3.13594 D37 0.00181 0.00000 0.00000 -0.00014 -0.00014 0.00167 D38 -0.00116 -0.00000 0.00000 0.00053 0.00053 -0.00064 D39 3.13918 -0.00000 0.00000 0.00143 0.00143 3.14061 D40 -3.13702 -0.00000 0.00000 -0.00121 -0.00122 -3.13823 D41 0.00333 -0.00000 0.00000 -0.00031 -0.00032 0.00301 D42 -0.00505 0.00000 0.00000 0.00137 0.00137 -0.00368 D43 3.13886 0.00000 0.00000 0.00122 0.00121 3.14007 D44 3.13779 0.00000 0.00000 0.00047 0.00047 3.13826 D45 -0.00149 0.00000 0.00000 0.00032 0.00032 -0.00118 D46 0.00501 -0.00000 0.00000 -0.00103 -0.00103 0.00398 D47 -3.13173 0.00000 0.00000 0.00064 0.00064 -3.13109 D48 -3.13889 -0.00000 0.00000 -0.00088 -0.00088 -3.13976 D49 0.00756 0.00000 0.00000 0.00080 0.00080 0.00836 Item Value Threshold Converged? Maximum Force 0.076097 0.000450 NO RMS Force 0.007645 0.000300 NO Maximum Displacement 0.346499 0.001800 NO RMS Displacement 0.085544 0.001200 NO Predicted change in Energy=-1.417765D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017343 -0.015054 -0.005335 2 6 0 0.060715 -0.044902 1.498385 3 6 0 1.160294 -0.000950 2.308664 4 1 0 0.957634 -0.252180 3.345307 5 6 0 2.511452 0.458236 2.080155 6 6 0 3.377669 0.497588 3.193079 7 6 0 4.692676 0.914204 3.073760 8 6 0 5.186126 1.312387 1.833901 9 6 0 4.349977 1.287192 0.721205 10 6 0 3.033719 0.865661 0.835856 11 1 0 2.413741 0.848079 -0.046148 12 1 0 4.728087 1.597228 -0.245691 13 1 0 6.214039 1.640057 1.735540 14 1 0 5.334236 0.933034 3.946541 15 1 0 2.996982 0.193644 4.161527 16 1 0 -0.781874 -0.548062 1.958097 17 1 0 -1.013253 -0.106932 -0.346278 18 1 0 0.412138 0.912352 -0.420455 19 1 0 0.594837 -0.846354 -0.421774 20 6 0 -0.874400 1.885656 1.925560 21 17 0 0.282106 3.191198 1.592741 22 17 0 -1.356933 1.975122 3.639355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504641 0.000000 3 C 2.580917 1.366587 0.000000 4 H 3.488148 2.063625 1.085732 0.000000 5 C 3.285400 2.568602 1.445232 2.125947 0.000000 6 C 4.667381 3.764103 2.438746 2.538089 1.410844 7 C 5.674776 4.985655 3.728351 3.922338 2.439856 8 C 5.644572 5.312687 4.261171 4.755246 2.818527 9 C 4.582076 4.558098 3.788590 4.556706 2.431890 10 C 3.252966 3.179123 2.535725 3.443406 1.409624 11 H 2.547427 2.952918 2.799486 3.851335 2.163953 12 H 4.984810 5.246213 4.669909 5.525567 3.408861 13 H 6.645981 6.384256 5.344315 5.813923 3.901872 14 H 6.692200 5.895749 4.580039 4.573933 3.417154 15 H 5.126845 3.971258 2.616178 2.241409 2.153568 16 H 2.185844 1.083726 2.047985 2.244500 3.445798 17 H 1.089409 2.135424 3.432821 4.187277 4.316311 18 H 1.090078 2.172966 2.973542 3.979279 3.296421 19 H 1.094522 2.148166 2.913716 3.830869 3.411014 20 C 2.852414 2.187230 2.801076 3.153153 3.677693 21 Cl 3.592214 3.245036 3.387266 3.922331 3.560427 22 Cl 4.374152 3.267105 3.465837 3.225610 4.438069 6 7 8 9 10 6 C 0.000000 7 C 1.384576 0.000000 8 C 2.404533 1.392585 0.000000 9 C 2.771105 2.406466 1.392074 0.000000 10 C 2.410452 2.786164 2.414231 1.386855 0.000000 11 H 3.397734 3.864162 3.381758 2.128535 1.078246 12 H 3.854604 3.389178 2.148403 1.083502 2.139115 13 H 3.387425 2.152263 1.083350 2.151305 3.394636 14 H 2.141372 1.083375 2.151533 3.390721 3.869532 15 H 1.084064 2.139585 3.385525 3.855160 3.393087 16 H 4.463223 5.775259 6.252496 5.588734 4.220994 17 H 5.672097 6.730305 6.723090 5.643344 4.326819 18 H 4.692977 5.525626 5.294630 4.117095 2.907436 19 H 4.755785 5.666622 5.552311 4.467605 3.234312 20 C 4.649024 5.766664 6.088268 5.394696 4.183448 21 Cl 4.404444 5.179889 5.257138 4.575193 3.681355 22 Cl 4.979832 6.167919 6.819861 6.446524 5.326194 11 12 13 14 15 11 H 0.000000 12 H 2.440746 0.000000 13 H 4.271289 2.476926 0.000000 14 H 4.947533 4.287584 2.482430 0.000000 15 H 4.298021 4.938657 4.281001 2.460828 0.000000 16 H 4.022208 6.310199 7.333497 6.599572 4.436776 17 H 3.570211 5.989763 7.721378 7.733074 6.040913 18 H 2.037314 4.373444 6.232168 6.580131 5.309662 19 H 2.514082 4.804774 6.512424 6.686576 5.278119 20 C 3.971910 6.015428 7.095237 6.598410 4.780172 21 Cl 3.566515 5.068266 6.133046 6.013626 4.791090 22 Cl 5.391766 7.229374 7.813859 6.778795 4.733171 16 17 18 19 20 16 H 0.000000 17 H 2.357600 0.000000 18 H 3.035784 1.753905 0.000000 19 H 2.765518 1.771552 1.768170 0.000000 20 C 2.435694 3.025052 2.847155 3.890053 0.000000 21 Cl 3.904818 4.039234 3.043519 4.523040 1.775588 22 Cl 3.086062 4.509804 4.554245 5.316286 1.782676 21 22 21 Cl 0.000000 22 Cl 2.890315 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899122 2.554805 -0.527798 2 6 0 -1.016339 1.196949 -1.165318 3 6 0 -0.036321 0.259271 -1.332300 4 1 0 -0.305040 -0.547798 -2.007019 5 6 0 1.232278 0.058636 -0.669654 6 6 0 1.951473 -1.111780 -0.991159 7 6 0 3.180051 -1.388657 -0.415845 8 6 0 3.730380 -0.503923 0.508100 9 6 0 3.038155 0.655686 0.845742 10 6 0 1.809712 0.938913 0.267747 11 1 0 1.302504 1.849908 0.542411 12 1 0 3.460848 1.346967 1.565074 13 1 0 4.690945 -0.716520 0.961714 14 1 0 3.709181 -2.295447 -0.683154 15 1 0 1.525038 -1.806393 -1.705904 16 1 0 -1.804850 1.118897 -1.904655 17 1 0 -1.854795 3.074250 -0.588456 18 1 0 -0.626962 2.503790 0.526524 19 1 0 -0.144905 3.156693 -1.044387 20 6 0 -2.311245 0.219315 0.301455 21 17 0 -1.367609 -0.182344 1.750916 22 17 0 -2.986868 -1.285870 -0.373738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1089789 0.4118370 0.3952383 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 826.2848270738 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.35D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996752 -0.079722 -0.010547 0.004398 Ang= -9.24 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52527316 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737428 0.002202854 -0.000614211 2 6 -0.005861618 -0.006392292 -0.004577665 3 6 0.001450804 0.008166572 0.005131804 4 1 0.001200844 -0.000399282 0.000506985 5 6 0.001731636 -0.000746791 0.000046396 6 6 -0.000142535 0.000150505 -0.000061563 7 6 0.000038691 0.000130435 0.000029309 8 6 0.000028417 -0.000008714 0.000031268 9 6 0.000004448 -0.000013827 -0.000049272 10 6 0.000044086 -0.000218812 0.000099801 11 1 0.000057259 -0.000050229 -0.000071963 12 1 -0.000001551 -0.000016579 -0.000014458 13 1 0.000003306 0.000001755 -0.000003417 14 1 0.000000642 -0.000005301 0.000006425 15 1 0.000044211 -0.000075264 -0.000006139 16 1 -0.001863209 0.001250124 -0.000964445 17 1 0.000004335 -0.000145505 -0.000040945 18 1 -0.000004084 -0.000012832 0.000010604 19 1 -0.000043441 0.000032566 0.000012674 20 6 0.004207418 -0.003626129 0.000388234 21 17 -0.000292605 -0.000148647 0.000108419 22 17 0.000130373 -0.000074605 0.000032159 ------------------------------------------------------------------- Cartesian Forces: Max 0.008166572 RMS 0.001906067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007156585 RMS 0.001182458 Search for a saddle point. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03104 0.00109 0.00428 0.00461 0.00857 Eigenvalues --- 0.01405 0.01483 0.01651 0.01713 0.02017 Eigenvalues --- 0.02233 0.02283 0.02468 0.02611 0.02706 Eigenvalues --- 0.02771 0.03090 0.04445 0.04515 0.06401 Eigenvalues --- 0.06422 0.07612 0.09654 0.10954 0.11167 Eigenvalues --- 0.11650 0.11873 0.12138 0.12405 0.12668 Eigenvalues --- 0.12933 0.14409 0.15250 0.16303 0.17093 Eigenvalues --- 0.17937 0.19319 0.19578 0.20370 0.21735 Eigenvalues --- 0.27582 0.29913 0.31352 0.32158 0.32915 Eigenvalues --- 0.33730 0.34560 0.35256 0.35423 0.35467 Eigenvalues --- 0.35584 0.35724 0.35814 0.36508 0.39158 Eigenvalues --- 0.40994 0.44375 0.45405 0.47929 0.50444 Eigenvectors required to have negative eigenvalues: R7 D11 D8 D2 A9 1 0.89544 -0.15842 -0.13639 -0.13575 -0.13182 D5 A12 D10 D12 D4 1 -0.12938 -0.11518 -0.10928 0.09272 0.07591 RFO step: Lambda0=6.495527428D-04 Lambda=-4.50025921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19478517 RMS(Int)= 0.01031761 Iteration 2 RMS(Cart)= 0.02071443 RMS(Int)= 0.00182768 Iteration 3 RMS(Cart)= 0.00022150 RMS(Int)= 0.00182577 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00182577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84336 0.00069 0.00000 -0.00980 -0.00980 2.83356 R2 2.05868 0.00002 0.00000 -0.00026 -0.00026 2.05842 R3 2.05995 -0.00002 0.00000 0.00012 0.00012 2.06007 R4 2.06835 -0.00005 0.00000 0.00157 0.00157 2.06992 R5 2.58247 0.00716 0.00000 0.02327 0.02327 2.60575 R6 2.04794 0.00046 0.00000 -0.00213 -0.00213 2.04582 R7 4.13326 -0.00502 0.00000 0.01286 0.01286 4.14613 R8 2.05174 0.00035 0.00000 -0.00058 -0.00058 2.05116 R9 2.73109 0.00142 0.00000 0.00697 0.00697 2.73806 R10 2.66611 -0.00004 0.00000 -0.00213 -0.00213 2.66398 R11 2.66380 -0.00001 0.00000 -0.00142 -0.00142 2.66238 R12 2.61647 0.00008 0.00000 0.00163 0.00162 2.61809 R13 2.04858 -0.00000 0.00000 -0.00016 -0.00016 2.04843 R14 2.63160 -0.00001 0.00000 -0.00137 -0.00137 2.63023 R15 2.04728 0.00001 0.00000 -0.00001 -0.00001 2.04727 R16 2.63064 0.00002 0.00000 0.00017 0.00017 2.63081 R17 2.04723 0.00000 0.00000 0.00001 0.00001 2.04724 R18 2.62078 0.00002 0.00000 0.00034 0.00034 2.62112 R19 2.04752 0.00001 0.00000 0.00007 0.00007 2.04760 R20 2.03759 0.00003 0.00000 0.00038 0.00038 2.03797 R21 3.35538 -0.00032 0.00000 -0.00268 -0.00268 3.35269 R22 3.36877 -0.00001 0.00000 0.01312 0.01312 3.38189 A1 1.91598 0.00004 0.00000 0.00431 0.00432 1.92030 A2 1.96819 0.00001 0.00000 -0.01008 -0.01008 1.95812 A3 1.92833 -0.00002 0.00000 0.00173 0.00172 1.93005 A4 1.87045 0.00002 0.00000 0.01130 0.01132 1.88177 A5 1.89232 -0.00007 0.00000 -0.00705 -0.00705 1.88526 A6 1.88619 0.00000 0.00000 -0.00005 -0.00007 1.88612 A7 2.23333 0.00122 0.00000 0.02586 0.01526 2.24859 A8 1.99406 -0.00128 0.00000 0.02072 0.01493 2.00899 A9 1.73691 0.00254 0.00000 0.02183 0.02057 1.75748 A10 1.97034 0.00103 0.00000 0.05013 0.03877 2.00912 A11 1.77196 -0.00494 0.00000 -0.20235 -0.20035 1.57161 A12 1.56535 0.00017 0.00000 -0.03000 -0.02705 1.53830 A13 1.99159 0.00100 0.00000 0.01024 0.00969 2.00128 A14 2.30327 0.00040 0.00000 0.00325 0.00269 2.30596 A15 1.98121 -0.00133 0.00000 -0.00658 -0.00715 1.97406 A16 2.04670 0.00001 0.00000 -0.00413 -0.00414 2.04257 A17 2.18681 0.00005 0.00000 0.00442 0.00442 2.19122 A18 2.04967 -0.00006 0.00000 -0.00031 -0.00031 2.04936 A19 2.12179 0.00005 0.00000 0.00033 0.00032 2.12211 A20 2.07291 0.00000 0.00000 0.00087 0.00088 2.07379 A21 2.08848 -0.00005 0.00000 -0.00120 -0.00120 2.08729 A22 2.09359 -0.00001 0.00000 0.00023 0.00021 2.09380 A23 2.09236 -0.00000 0.00000 -0.00080 -0.00080 2.09156 A24 2.09723 0.00001 0.00000 0.00059 0.00059 2.09782 A25 2.08706 -0.00003 0.00000 -0.00080 -0.00081 2.08625 A26 2.09847 0.00002 0.00000 0.00062 0.00062 2.09909 A27 2.09765 0.00001 0.00000 0.00019 0.00019 2.09784 A28 2.10540 0.00000 0.00000 0.00008 0.00009 2.10548 A29 2.09266 0.00001 0.00000 0.00021 0.00021 2.09287 A30 2.08513 -0.00001 0.00000 -0.00029 -0.00030 2.08483 A31 2.10885 0.00005 0.00000 0.00053 0.00050 2.10935 A32 2.09939 0.00004 0.00000 0.00218 0.00214 2.10152 A33 2.07493 -0.00009 0.00000 -0.00281 -0.00286 2.07207 A34 1.91125 0.00040 0.00000 0.02701 0.02702 1.93827 A35 1.92600 -0.00043 0.00000 -0.01008 -0.01007 1.91592 A36 1.89611 -0.00006 0.00000 -0.00023 -0.00022 1.89589 D1 3.10097 0.00209 0.00000 0.18032 0.18047 -3.00174 D2 0.42712 -0.00059 0.00000 -0.08230 -0.08152 0.34559 D3 -1.21320 -0.00171 0.00000 -0.06310 -0.06401 -1.27722 D4 -1.09803 0.00216 0.00000 0.19102 0.19116 -0.90687 D5 2.51130 -0.00053 0.00000 -0.07161 -0.07084 2.44046 D6 0.87098 -0.00164 0.00000 -0.05240 -0.05333 0.81765 D7 1.01485 0.00215 0.00000 0.18524 0.18539 1.20024 D8 -1.65901 -0.00053 0.00000 -0.07739 -0.07661 -1.73562 D9 2.98386 -0.00164 0.00000 -0.05819 -0.05910 2.92475 D10 -2.92053 -0.00094 0.00000 -0.18699 -0.18743 -3.10797 D11 0.35969 -0.00156 0.00000 -0.25369 -0.25435 0.10534 D12 -0.24149 0.00120 0.00000 0.06636 0.06936 -0.17212 D13 3.03874 0.00058 0.00000 -0.00035 0.00244 3.04119 D14 1.40947 -0.00053 0.00000 -0.04406 -0.04631 1.36317 D15 -1.59349 -0.00115 0.00000 -0.11077 -0.11322 -1.70671 D16 -1.31151 -0.00049 0.00000 0.05034 0.04761 -1.26390 D17 2.88530 -0.00041 0.00000 0.03990 0.03718 2.92248 D18 0.99448 -0.00009 0.00000 0.00504 0.00473 0.99921 D19 -1.09190 -0.00001 0.00000 -0.00540 -0.00570 -1.09760 D20 2.97232 0.00059 0.00000 0.03319 0.03622 3.00854 D21 0.88595 0.00068 0.00000 0.02275 0.02579 0.91173 D22 3.02304 0.00009 0.00000 -0.08154 -0.08169 2.94135 D23 -0.12194 0.00007 0.00000 -0.08752 -0.08767 -0.20960 D24 0.01945 -0.00067 0.00000 -0.14897 -0.14883 -0.12938 D25 -3.12553 -0.00069 0.00000 -0.15495 -0.15481 3.00285 D26 3.13410 0.00004 0.00000 0.00508 0.00509 3.13919 D27 -0.00840 0.00004 0.00000 0.00461 0.00461 -0.00379 D28 -0.00438 0.00006 0.00000 0.01057 0.01056 0.00618 D29 3.13630 0.00005 0.00000 0.01009 0.01008 -3.13680 D30 -3.13819 -0.00000 0.00000 0.00358 0.00360 -3.13459 D31 -0.00321 -0.00004 0.00000 -0.01361 -0.01362 -0.01683 D32 0.00002 -0.00002 0.00000 -0.00241 -0.00241 -0.00239 D33 3.13500 -0.00006 0.00000 -0.01960 -0.01962 3.11537 D34 0.00473 -0.00005 0.00000 -0.00969 -0.00968 -0.00495 D35 -3.14084 -0.00002 0.00000 -0.00407 -0.00408 3.13827 D36 -3.13594 -0.00005 0.00000 -0.00921 -0.00920 3.13804 D37 0.00167 -0.00001 0.00000 -0.00359 -0.00359 -0.00193 D38 -0.00064 0.00001 0.00000 0.00042 0.00041 -0.00022 D39 3.14061 0.00003 0.00000 0.00478 0.00477 -3.13780 D40 -3.13823 -0.00003 0.00000 -0.00521 -0.00521 3.13974 D41 0.00301 -0.00001 0.00000 -0.00085 -0.00085 0.00216 D42 -0.00368 0.00003 0.00000 0.00766 0.00765 0.00396 D43 3.14007 0.00003 0.00000 0.00898 0.00897 -3.13415 D44 3.13826 0.00001 0.00000 0.00330 0.00329 3.14155 D45 -0.00118 0.00001 0.00000 0.00462 0.00461 0.00344 D46 0.00398 -0.00002 0.00000 -0.00659 -0.00658 -0.00260 D47 -3.13109 0.00002 0.00000 0.01034 0.01032 -3.12076 D48 -3.13976 -0.00002 0.00000 -0.00790 -0.00790 3.13552 D49 0.00836 0.00002 0.00000 0.00903 0.00901 0.01736 Item Value Threshold Converged? Maximum Force 0.007157 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.653141 0.001800 NO RMS Displacement 0.205359 0.001200 NO Predicted change in Energy=-2.698250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017159 0.089201 -0.072629 2 6 0 0.044872 -0.124029 1.410293 3 6 0 1.127706 -0.007648 2.256046 4 1 0 0.919816 -0.248355 3.293827 5 6 0 2.484947 0.451076 2.039638 6 6 0 3.275951 0.674596 3.184914 7 6 0 4.587245 1.110962 3.087344 8 6 0 5.154645 1.333358 1.835998 9 6 0 4.395813 1.113958 0.689627 10 6 0 3.081366 0.681336 0.784175 11 1 0 2.528049 0.502452 -0.124059 12 1 0 4.833544 1.278493 -0.287809 13 1 0 6.180688 1.671224 1.753893 14 1 0 5.168520 1.276615 3.986437 15 1 0 2.841171 0.500134 4.162435 16 1 0 -0.827717 -0.596330 1.843355 17 1 0 -1.051757 0.054014 -0.411570 18 1 0 0.397940 1.053051 -0.367745 19 1 0 0.538352 -0.695117 -0.598038 20 6 0 -0.726928 1.799217 2.130878 21 17 0 0.462080 3.093771 1.889912 22 17 0 -1.101834 1.685226 3.877069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499457 0.000000 3 C 2.596695 1.378902 0.000000 4 H 3.510682 2.080549 1.085425 0.000000 5 C 3.294413 2.584722 1.448919 2.124107 0.000000 6 C 4.668924 3.771864 2.437870 2.532799 1.409718 7 C 5.677144 4.997085 3.729713 3.916684 2.439835 8 C 5.651402 5.330571 4.265089 4.749828 2.819074 9 C 4.594070 4.580683 3.793705 4.551957 2.431739 10 C 3.268882 3.203269 2.541239 3.440200 1.408873 11 H 2.579051 2.985445 2.808214 3.851243 2.164736 12 H 4.999004 5.270863 4.675318 5.520566 3.408451 13 H 6.652239 6.402283 5.348215 5.808008 3.902424 14 H 6.691580 5.903397 4.579494 4.566917 3.416593 15 H 5.125883 3.972802 2.613068 2.237481 2.153037 16 H 2.190423 1.082600 2.083396 2.297570 3.479847 17 H 1.089272 2.133888 3.445292 4.208146 4.321384 18 H 1.090141 2.161387 2.922657 3.920858 3.242448 19 H 1.095355 2.145474 2.994286 3.935953 3.472798 20 C 2.878084 2.194036 2.592315 2.873459 3.484530 21 Cl 3.620590 3.279990 3.193104 3.653806 3.331403 22 Cl 4.395898 3.267005 3.234869 2.857616 4.214768 6 7 8 9 10 6 C 0.000000 7 C 1.385434 0.000000 8 C 2.404794 1.391858 0.000000 9 C 2.770125 2.405349 1.392167 0.000000 10 C 2.408622 2.785111 2.414530 1.387038 0.000000 11 H 3.396807 3.863118 3.381011 2.127103 1.078447 12 H 3.853647 3.388272 2.148644 1.083541 2.139129 13 H 3.388006 2.151986 1.083355 2.151508 3.395001 14 H 2.141655 1.083370 2.151233 3.390058 3.868470 15 H 1.083982 2.139557 3.385075 3.854100 3.391632 16 H 4.500570 5.812416 6.285890 5.616177 4.246790 17 H 5.661173 6.719962 6.723668 5.657927 4.348108 18 H 4.587763 5.430587 5.249886 4.135787 2.943784 19 H 4.866342 5.765197 5.599054 4.450937 3.205004 20 C 4.289383 5.443249 5.907359 5.365562 4.191225 21 Cl 3.930306 4.731000 5.012198 4.564493 3.728693 22 Cl 4.545926 5.772267 6.590395 6.380458 5.298391 11 12 13 14 15 11 H 0.000000 12 H 2.438106 0.000000 13 H 4.270188 2.477414 0.000000 14 H 4.946473 4.287353 2.482832 0.000000 15 H 4.297916 4.937617 4.280759 2.459766 0.000000 16 H 4.042179 6.332985 7.366651 6.637439 4.476730 17 H 3.619222 6.012606 7.720937 7.715509 6.022909 18 H 2.213573 4.442048 6.190611 6.462764 5.176643 19 H 2.370173 4.737093 6.554930 6.807613 5.421596 20 C 4.166679 6.086053 6.919079 6.202622 4.306527 21 Cl 3.878046 5.210317 5.894457 5.463337 4.189437 22 Cl 5.530282 7.262255 7.585723 6.284605 4.127125 16 17 18 19 20 16 H 0.000000 17 H 2.357505 0.000000 18 H 3.018553 1.761141 0.000000 19 H 2.799340 1.767602 1.768853 0.000000 20 C 2.414844 3.100853 2.839931 3.907636 0.000000 21 Cl 3.909295 4.102273 3.043956 4.533363 1.774168 22 Cl 3.068652 4.588658 4.546143 5.327553 1.789618 21 22 21 Cl 0.000000 22 Cl 2.894584 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931032 2.679984 -0.163115 2 6 0 -1.096100 1.443355 -0.994904 3 6 0 -0.195562 0.422517 -1.214661 4 1 0 -0.545472 -0.352864 -1.888823 5 6 0 1.111511 0.142539 -0.655610 6 6 0 1.662591 -1.127820 -0.919815 7 6 0 2.907305 -1.494185 -0.434128 8 6 0 3.647261 -0.596378 0.329860 9 6 0 3.127312 0.666587 0.599489 10 6 0 1.879566 1.034719 0.118360 11 1 0 1.515065 2.027546 0.329263 12 1 0 3.701083 1.372827 1.187767 13 1 0 4.622627 -0.876458 0.709169 14 1 0 3.302327 -2.479181 -0.651912 15 1 0 1.092916 -1.830607 -1.516957 16 1 0 -1.964486 1.437104 -1.641348 17 1 0 -1.880582 3.208380 -0.087847 18 1 0 -0.594082 2.453730 0.848657 19 1 0 -0.201747 3.357263 -0.620541 20 6 0 -2.210688 0.163247 0.395352 21 17 0 -1.167152 -0.408638 1.711275 22 17 0 -2.859944 -1.257546 -0.477886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0930001 0.4505519 0.4111345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 836.5019217326 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.34D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998833 -0.043849 -0.019924 0.003619 Ang= -5.54 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52569249 A.U. after 17 cycles NFock= 17 Conv=0.57D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001450214 -0.002232632 -0.001024976 2 6 0.002655887 0.010516021 0.007868707 3 6 -0.003003012 -0.004732915 -0.003978877 4 1 -0.000027055 -0.001327799 -0.001124306 5 6 0.000321698 0.000371134 -0.000177746 6 6 -0.000427150 0.000208924 0.000078514 7 6 0.000164520 0.000048845 -0.000118950 8 6 -0.000056287 -0.000026899 0.000261556 9 6 -0.000306428 -0.000070125 -0.000228762 10 6 -0.000175411 -0.000424767 0.000258988 11 1 -0.000899061 0.000073869 -0.000424876 12 1 -0.000005665 -0.000001812 0.000008650 13 1 -0.000008960 0.000002671 -0.000002159 14 1 -0.000005731 0.000000858 -0.000013189 15 1 -0.000009681 0.000012730 -0.000005755 16 1 0.000866512 -0.002115189 0.000069516 17 1 -0.000018605 0.000194982 0.000145866 18 1 0.000798203 -0.000084148 0.000077414 19 1 -0.000381974 0.000096965 -0.000333995 20 6 -0.000012890 -0.002648555 -0.002120450 21 17 0.000061301 0.001647271 -0.000296715 22 17 -0.000980425 0.000490570 0.001081545 ------------------------------------------------------------------- Cartesian Forces: Max 0.010516021 RMS 0.001995879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007333317 RMS 0.001294201 Search for a saddle point. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03117 0.00068 0.00438 0.00511 0.01104 Eigenvalues --- 0.01417 0.01559 0.01654 0.01715 0.02232 Eigenvalues --- 0.02282 0.02465 0.02611 0.02621 0.02706 Eigenvalues --- 0.02772 0.03082 0.04444 0.04515 0.06352 Eigenvalues --- 0.06434 0.07832 0.09598 0.10953 0.11122 Eigenvalues --- 0.11599 0.11872 0.12136 0.12404 0.12630 Eigenvalues --- 0.12912 0.14407 0.15242 0.16228 0.17086 Eigenvalues --- 0.18031 0.19319 0.19578 0.20370 0.21757 Eigenvalues --- 0.27577 0.29973 0.31338 0.32171 0.32915 Eigenvalues --- 0.33728 0.34561 0.35280 0.35424 0.35470 Eigenvalues --- 0.35583 0.35726 0.35814 0.36587 0.39202 Eigenvalues --- 0.40999 0.44378 0.45415 0.48292 0.50469 Eigenvectors required to have negative eigenvalues: R7 D11 A9 D8 D2 1 0.89587 -0.15827 -0.13671 -0.13331 -0.13244 D5 A12 D10 D12 A11 1 -0.12636 -0.11366 -0.10482 0.09312 0.08046 RFO step: Lambda0=1.054436808D-05 Lambda=-1.71728879D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06177022 RMS(Int)= 0.00115466 Iteration 2 RMS(Cart)= 0.00180756 RMS(Int)= 0.00014010 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00014010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83356 0.00076 0.00000 0.00565 0.00565 2.83921 R2 2.05842 -0.00003 0.00000 -0.00010 -0.00010 2.05832 R3 2.06007 0.00021 0.00000 -0.00005 -0.00005 2.06001 R4 2.06992 -0.00010 0.00000 -0.00025 -0.00025 2.06967 R5 2.60575 -0.00733 0.00000 -0.02117 -0.02117 2.58458 R6 2.04582 0.00025 0.00000 0.00164 0.00164 2.04746 R7 4.14613 -0.00056 0.00000 0.03308 0.03308 4.17920 R8 2.05116 -0.00078 0.00000 -0.00090 -0.00090 2.05026 R9 2.73806 -0.00120 0.00000 0.00272 0.00272 2.74078 R10 2.66398 -0.00035 0.00000 -0.00148 -0.00148 2.66250 R11 2.66238 -0.00069 0.00000 -0.00085 -0.00085 2.66153 R12 2.61809 0.00011 0.00000 0.00085 0.00085 2.61894 R13 2.04843 -0.00000 0.00000 0.00002 0.00002 2.04845 R14 2.63023 0.00012 0.00000 -0.00062 -0.00062 2.62961 R15 2.04727 -0.00001 0.00000 -0.00000 -0.00000 2.04727 R16 2.63081 0.00036 0.00000 0.00091 0.00091 2.63173 R17 2.04724 -0.00001 0.00000 0.00001 0.00001 2.04725 R18 2.62112 -0.00032 0.00000 -0.00078 -0.00078 2.62034 R19 2.04760 -0.00001 0.00000 -0.00001 -0.00001 2.04758 R20 2.03797 0.00081 0.00000 0.00045 0.00045 2.03842 R21 3.35269 0.00128 0.00000 0.00250 0.00250 3.35519 R22 3.38189 0.00123 0.00000 -0.00230 -0.00230 3.37959 A1 1.92030 -0.00015 0.00000 -0.00330 -0.00330 1.91700 A2 1.95812 -0.00040 0.00000 0.00151 0.00151 1.95962 A3 1.93005 0.00065 0.00000 0.00196 0.00196 1.93201 A4 1.88177 0.00033 0.00000 -0.00105 -0.00105 1.88072 A5 1.88526 -0.00019 0.00000 0.00138 0.00138 1.88664 A6 1.88612 -0.00024 0.00000 -0.00051 -0.00051 1.88561 A7 2.24859 -0.00220 0.00000 -0.00539 -0.00581 2.24278 A8 2.00899 0.00119 0.00000 -0.00666 -0.00727 2.00172 A9 1.75748 -0.00252 0.00000 -0.03318 -0.03333 1.72415 A10 2.00912 0.00057 0.00000 0.00049 -0.00054 2.00857 A11 1.57161 0.00486 0.00000 0.09343 0.09357 1.66518 A12 1.53830 -0.00010 0.00000 -0.00471 -0.00483 1.53347 A13 2.00128 0.00123 0.00000 0.00212 0.00210 2.00338 A14 2.30596 -0.00360 0.00000 -0.00456 -0.00457 2.30139 A15 1.97406 0.00239 0.00000 0.00299 0.00297 1.97703 A16 2.04257 0.00162 0.00000 0.00284 0.00284 2.04541 A17 2.19122 -0.00255 0.00000 -0.00435 -0.00435 2.18688 A18 2.04936 0.00093 0.00000 0.00150 0.00150 2.05086 A19 2.12211 -0.00059 0.00000 -0.00092 -0.00092 2.12118 A20 2.07379 0.00029 0.00000 0.00040 0.00040 2.07418 A21 2.08729 0.00030 0.00000 0.00052 0.00052 2.08781 A22 2.09380 -0.00007 0.00000 -0.00015 -0.00015 2.09365 A23 2.09156 0.00004 0.00000 0.00024 0.00024 2.09181 A24 2.09782 0.00003 0.00000 -0.00009 -0.00009 2.09773 A25 2.08625 0.00019 0.00000 0.00040 0.00040 2.08665 A26 2.09909 -0.00009 0.00000 -0.00014 -0.00014 2.09895 A27 2.09784 -0.00010 0.00000 -0.00026 -0.00026 2.09758 A28 2.10548 -0.00022 0.00000 -0.00052 -0.00052 2.10496 A29 2.09287 0.00011 0.00000 -0.00014 -0.00014 2.09273 A30 2.08483 0.00011 0.00000 0.00066 0.00066 2.08549 A31 2.10935 -0.00024 0.00000 -0.00032 -0.00032 2.10903 A32 2.10152 -0.00035 0.00000 -0.00157 -0.00157 2.09995 A33 2.07207 0.00059 0.00000 0.00193 0.00193 2.07400 A34 1.93827 0.00258 0.00000 0.00211 0.00210 1.94036 A35 1.91592 0.00203 0.00000 0.01048 0.01046 1.92639 A36 1.89589 -0.00103 0.00000 -0.00294 -0.00297 1.89292 D1 -3.00174 -0.00177 0.00000 0.00833 0.00844 -2.99330 D2 0.34559 0.00076 0.00000 0.07953 0.07953 0.42513 D3 -1.27722 0.00183 0.00000 0.10215 0.10204 -1.17518 D4 -0.90687 -0.00172 0.00000 0.00575 0.00585 -0.90102 D5 2.44046 0.00081 0.00000 0.07695 0.07695 2.51741 D6 0.81765 0.00188 0.00000 0.09956 0.09946 0.91710 D7 1.20024 -0.00185 0.00000 0.00749 0.00759 1.20783 D8 -1.73562 0.00068 0.00000 0.07869 0.07869 -1.65693 D9 2.92475 0.00175 0.00000 0.10130 0.10120 3.02595 D10 -3.10797 0.00165 0.00000 0.06213 0.06224 -3.04572 D11 0.10534 0.00125 0.00000 0.05160 0.05171 0.15705 D12 -0.17212 -0.00082 0.00000 -0.00978 -0.00975 -0.18187 D13 3.04119 -0.00123 0.00000 -0.02031 -0.02028 3.02091 D14 1.36317 0.00133 0.00000 0.02883 0.02869 1.39185 D15 -1.70671 0.00093 0.00000 0.01829 0.01815 -1.68856 D16 -1.26390 0.00169 0.00000 -0.01243 -0.01234 -1.27624 D17 2.92248 0.00000 0.00000 -0.01696 -0.01689 2.90559 D18 0.99921 0.00022 0.00000 -0.00022 -0.00051 0.99870 D19 -1.09760 -0.00146 0.00000 -0.00476 -0.00506 -1.10266 D20 3.00854 0.00063 0.00000 -0.00298 -0.00275 3.00579 D21 0.91173 -0.00106 0.00000 -0.00751 -0.00730 0.90443 D22 2.94135 0.00009 0.00000 -0.03329 -0.03329 2.90806 D23 -0.20960 0.00022 0.00000 -0.03423 -0.03423 -0.24383 D24 -0.12938 -0.00028 0.00000 -0.04368 -0.04368 -0.17306 D25 3.00285 -0.00015 0.00000 -0.04462 -0.04462 2.95823 D26 3.13919 0.00002 0.00000 0.00226 0.00226 3.14145 D27 -0.00379 0.00004 0.00000 0.00021 0.00020 -0.00358 D28 0.00618 -0.00009 0.00000 0.00315 0.00315 0.00934 D29 -3.13680 -0.00006 0.00000 0.00110 0.00110 -3.13570 D30 -3.13459 -0.00007 0.00000 -0.00130 -0.00130 -3.13589 D31 -0.01683 0.00010 0.00000 0.00058 0.00058 -0.01625 D32 -0.00239 0.00007 0.00000 -0.00224 -0.00224 -0.00463 D33 3.11537 0.00024 0.00000 -0.00035 -0.00036 3.11501 D34 -0.00495 0.00004 0.00000 -0.00205 -0.00205 -0.00700 D35 3.13827 0.00003 0.00000 -0.00184 -0.00184 3.13643 D36 3.13804 0.00001 0.00000 0.00002 0.00002 3.13806 D37 -0.00193 -0.00000 0.00000 0.00023 0.00023 -0.00170 D38 -0.00022 0.00003 0.00000 -0.00005 -0.00005 -0.00027 D39 -3.13780 -0.00002 0.00000 0.00057 0.00057 -3.13723 D40 3.13974 0.00004 0.00000 -0.00026 -0.00026 3.13948 D41 0.00216 -0.00001 0.00000 0.00036 0.00036 0.00252 D42 0.00396 -0.00004 0.00000 0.00094 0.00094 0.00491 D43 -3.13415 -0.00007 0.00000 0.00162 0.00161 -3.13253 D44 3.14155 0.00001 0.00000 0.00032 0.00032 -3.14131 D45 0.00344 -0.00003 0.00000 0.00100 0.00099 0.00443 D46 -0.00260 -0.00001 0.00000 0.00025 0.00024 -0.00236 D47 -3.12076 -0.00016 0.00000 -0.00156 -0.00156 -3.12233 D48 3.13552 0.00002 0.00000 -0.00043 -0.00043 3.13509 D49 0.01736 -0.00013 0.00000 -0.00223 -0.00223 0.01513 Item Value Threshold Converged? Maximum Force 0.007333 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.323647 0.001800 NO RMS Displacement 0.061516 0.001200 NO Predicted change in Energy=-9.177883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007791 0.111776 -0.045682 2 6 0 0.066665 -0.102877 1.440186 3 6 0 1.151684 -0.025791 2.269278 4 1 0 0.959995 -0.314776 3.297312 5 6 0 2.508629 0.435613 2.047154 6 6 0 3.309202 0.653343 3.185914 7 6 0 4.618750 1.093892 3.077854 8 6 0 5.173327 1.323359 1.822407 9 6 0 4.404264 1.106991 0.681707 10 6 0 3.092039 0.671473 0.787131 11 1 0 2.528157 0.495797 -0.115496 12 1 0 4.833083 1.275796 -0.298939 13 1 0 6.197796 1.663909 1.732077 14 1 0 5.208350 1.256990 3.971979 15 1 0 2.883696 0.473156 4.166482 16 1 0 -0.797061 -0.604919 1.859512 17 1 0 -1.029877 0.123602 -0.376587 18 1 0 0.463056 1.055897 -0.345204 19 1 0 0.524250 -0.696526 -0.574295 20 6 0 -0.831252 1.809620 2.093640 21 17 0 0.297865 3.160231 1.862761 22 17 0 -1.273100 1.730650 3.824801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502447 0.000000 3 C 2.585818 1.367699 0.000000 4 H 3.502035 2.071680 1.084948 0.000000 5 C 3.277045 2.573241 1.450356 2.127028 0.000000 6 C 4.651432 3.759452 2.440559 2.543312 1.408935 7 C 5.655260 4.983541 3.732027 3.926702 2.438910 8 C 5.624985 5.315848 4.265385 4.755103 2.817662 9 C 4.566018 4.566600 3.792473 4.552560 2.430766 10 C 3.243366 3.190453 2.539274 3.437923 1.408423 11 H 2.550410 2.972794 2.802477 3.842320 2.163576 12 H 4.970164 5.257760 4.673603 5.519398 3.407807 13 H 6.624629 6.387292 5.348543 5.813752 3.901017 14 H 6.670751 5.890342 4.582712 4.579753 3.415860 15 H 5.113095 3.962343 2.616906 2.253201 2.152588 16 H 2.188882 1.083467 2.073862 2.288820 3.470663 17 H 1.089216 2.134095 3.432510 4.201107 4.300336 18 H 1.090113 2.165065 2.912005 3.923471 3.208192 19 H 1.095223 2.149404 2.988221 3.914709 3.477282 20 C 2.857161 2.211538 2.707696 3.028276 3.611767 21 Cl 3.608238 3.298470 3.323402 3.817333 3.513549 22 Cl 4.386579 3.292899 3.374066 3.073878 4.374772 6 7 8 9 10 6 C 0.000000 7 C 1.385884 0.000000 8 C 2.404794 1.391531 0.000000 9 C 2.770561 2.405763 1.392649 0.000000 10 C 2.408661 2.785084 2.414231 1.386623 0.000000 11 H 3.396198 3.863390 3.381901 2.128114 1.078685 12 H 3.854071 3.388475 2.148986 1.083535 2.139156 13 H 3.388047 2.151609 1.083361 2.151788 3.394640 14 H 2.142207 1.083369 2.150881 3.390419 3.868444 15 H 1.083991 2.140289 3.385254 3.854547 3.391570 16 H 4.494881 5.805283 6.274166 5.601039 4.231345 17 H 5.639117 6.691906 6.689898 5.622893 4.317939 18 H 4.553174 5.384103 5.191987 4.073116 2.888169 19 H 4.870038 5.771370 5.606963 4.459229 3.212233 20 C 4.435470 5.584216 6.030339 5.467895 4.288888 21 Cl 4.135622 4.941281 5.210169 4.740590 3.893368 22 Cl 4.750396 5.973046 6.762536 6.519237 5.422522 11 12 13 14 15 11 H 0.000000 12 H 2.440232 0.000000 13 H 4.271330 2.477519 0.000000 14 H 4.946746 4.287414 2.482287 0.000000 15 H 4.296773 4.938049 4.281061 2.460944 0.000000 16 H 4.021108 6.316211 7.354715 6.632810 4.475748 17 H 3.586963 5.975607 7.684937 7.688307 6.006472 18 H 2.152004 4.375801 6.129602 6.418436 5.153096 19 H 2.376504 4.746779 6.563545 6.813634 5.423108 20 C 4.229899 6.172042 7.039850 6.349043 4.459108 21 Cl 3.998364 5.365841 6.088124 5.673093 4.383381 22 Cl 5.612518 7.382249 7.758752 6.500400 4.356258 16 17 18 19 20 16 H 0.000000 17 H 2.363279 0.000000 18 H 3.034301 1.760400 0.000000 19 H 2.770861 1.768335 1.768393 0.000000 20 C 2.426104 2.997353 2.862044 3.903336 0.000000 21 Cl 3.921126 3.999837 3.054607 4.567830 1.775489 22 Cl 3.089314 4.504822 4.567108 5.336075 1.788403 21 22 21 Cl 0.000000 22 Cl 2.891580 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854775 2.631488 -0.180814 2 6 0 -1.008327 1.397002 -1.023318 3 6 0 -0.095944 0.404491 -1.253714 4 1 0 -0.408532 -0.341849 -1.976472 5 6 0 1.197220 0.121937 -0.660906 6 6 0 1.761069 -1.143268 -0.918644 7 6 0 2.992422 -1.507843 -0.397560 8 6 0 3.704865 -0.611967 0.393762 9 6 0 3.171882 0.647759 0.655471 10 6 0 1.937614 1.013114 0.139891 11 1 0 1.560110 2.002410 0.345667 12 1 0 3.725637 1.352836 1.263968 13 1 0 4.669703 -0.890341 0.800290 14 1 0 3.398239 -2.489759 -0.609316 15 1 0 1.212217 -1.844197 -1.537108 16 1 0 -1.846434 1.418810 -1.709614 17 1 0 -1.815121 3.136803 -0.087083 18 1 0 -0.499150 2.404261 0.824295 19 1 0 -0.146932 3.328861 -0.641404 20 6 0 -2.269527 0.206327 0.348749 21 17 0 -1.326722 -0.393647 1.728427 22 17 0 -2.971439 -1.196474 -0.510235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1030369 0.4253620 0.3954501 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 828.2353615657 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.37D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999913 0.002109 0.010812 0.007257 Ang= 1.51 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52632467 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000580117 -0.000874591 -0.000138483 2 6 -0.002695690 0.003404898 -0.000900793 3 6 0.001482415 -0.001585317 0.000527019 4 1 -0.000337943 0.000243952 0.000485864 5 6 -0.000572479 0.001233100 0.000193018 6 6 0.000295430 0.000209018 0.000214303 7 6 -0.000204883 -0.000162493 0.000142648 8 6 0.000015692 0.000025380 -0.000276759 9 6 0.000226531 0.000042405 0.000103170 10 6 -0.000264110 -0.000090336 -0.000124251 11 1 -0.000289619 -0.000034356 -0.000141544 12 1 -0.000005149 0.000013753 -0.000000127 13 1 -0.000004521 0.000009410 -0.000003521 14 1 0.000004101 -0.000013843 0.000006198 15 1 -0.000013412 0.000015399 0.000026090 16 1 0.000537655 -0.000693046 0.000124825 17 1 -0.000051647 0.000133316 -0.000013474 18 1 0.000337604 -0.000074463 -0.000042868 19 1 -0.000242336 -0.000077449 -0.000012140 20 6 0.000506684 -0.000736972 0.000269796 21 17 0.000269648 -0.000727005 0.000136456 22 17 0.000425913 -0.000260758 -0.000575426 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404898 RMS 0.000693561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002029023 RMS 0.000514113 Search for a saddle point. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02923 -0.00416 0.00438 0.00516 0.01126 Eigenvalues --- 0.01413 0.01605 0.01654 0.01715 0.02232 Eigenvalues --- 0.02281 0.02465 0.02611 0.02705 0.02752 Eigenvalues --- 0.02790 0.03209 0.04445 0.04515 0.06402 Eigenvalues --- 0.06640 0.08291 0.09630 0.10958 0.11215 Eigenvalues --- 0.11644 0.11872 0.12139 0.12404 0.12647 Eigenvalues --- 0.12917 0.14409 0.15245 0.16290 0.17091 Eigenvalues --- 0.18222 0.19319 0.19578 0.20371 0.21829 Eigenvalues --- 0.27582 0.30005 0.31401 0.32178 0.32916 Eigenvalues --- 0.33731 0.34562 0.35280 0.35430 0.35472 Eigenvalues --- 0.35584 0.35728 0.35814 0.36610 0.39206 Eigenvalues --- 0.41001 0.44377 0.45416 0.48310 0.50469 Eigenvectors required to have negative eigenvalues: R7 D8 D2 D5 D11 1 0.86593 -0.20842 -0.20684 -0.20069 -0.15274 A9 D10 A12 D12 R5 1 -0.12143 -0.11496 -0.10835 0.08974 -0.07239 RFO step: Lambda0=1.950916762D-04 Lambda=-4.18064035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15225455 RMS(Int)= 0.01227838 Iteration 2 RMS(Cart)= 0.02045826 RMS(Int)= 0.00041853 Iteration 3 RMS(Cart)= 0.00027642 RMS(Int)= 0.00034251 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00034251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83921 0.00005 0.00000 -0.00996 -0.00996 2.82925 R2 2.05832 0.00005 0.00000 0.00049 0.00049 2.05881 R3 2.06001 0.00009 0.00000 -0.00001 -0.00001 2.06000 R4 2.06967 -0.00005 0.00000 0.00115 0.00115 2.07082 R5 2.58458 0.00096 0.00000 -0.01188 -0.01188 2.57270 R6 2.04746 -0.00006 0.00000 0.00052 0.00052 2.04798 R7 4.17920 -0.00203 0.00000 0.25609 0.25609 4.43530 R8 2.05026 0.00046 0.00000 0.00353 0.00353 2.05378 R9 2.74078 -0.00039 0.00000 0.00919 0.00919 2.74997 R10 2.66250 0.00021 0.00000 -0.00227 -0.00227 2.66023 R11 2.66153 -0.00003 0.00000 -0.00294 -0.00294 2.65860 R12 2.61894 -0.00013 0.00000 0.00073 0.00073 2.61967 R13 2.04845 0.00003 0.00000 0.00020 0.00020 2.04865 R14 2.62961 0.00029 0.00000 0.00045 0.00044 2.63006 R15 2.04727 0.00001 0.00000 0.00006 0.00006 2.04733 R16 2.63173 -0.00006 0.00000 -0.00137 -0.00137 2.63036 R17 2.04725 -0.00000 0.00000 0.00007 0.00007 2.04733 R18 2.62034 0.00014 0.00000 0.00202 0.00202 2.62236 R19 2.04758 0.00000 0.00000 0.00005 0.00005 2.04764 R20 2.03842 0.00028 0.00000 0.00115 0.00115 2.03957 R21 3.35519 -0.00040 0.00000 -0.00879 -0.00879 3.34639 R22 3.37959 -0.00065 0.00000 -0.00957 -0.00957 3.37002 A1 1.91700 0.00003 0.00000 0.00104 0.00103 1.91803 A2 1.95962 -0.00002 0.00000 0.00465 0.00465 1.96427 A3 1.93201 0.00002 0.00000 -0.00493 -0.00493 1.92708 A4 1.88072 0.00005 0.00000 0.00357 0.00355 1.88427 A5 1.88664 -0.00006 0.00000 -0.00386 -0.00387 1.88277 A6 1.88561 -0.00003 0.00000 -0.00059 -0.00058 1.88502 A7 2.24278 -0.00017 0.00000 0.01833 0.01730 2.26008 A8 2.00172 0.00013 0.00000 0.00355 0.00306 2.00478 A9 1.72415 0.00174 0.00000 -0.00845 -0.00801 1.71614 A10 2.00857 -0.00001 0.00000 -0.00547 -0.00628 2.00230 A11 1.66518 -0.00184 0.00000 -0.04878 -0.04849 1.61669 A12 1.53347 0.00036 0.00000 -0.00357 -0.00369 1.52978 A13 2.00338 0.00062 0.00000 0.00073 -0.00001 2.00337 A14 2.30139 -0.00157 0.00000 -0.00974 -0.01048 2.29091 A15 1.97703 0.00092 0.00000 0.00554 0.00479 1.98182 A16 2.04541 0.00075 0.00000 0.00648 0.00647 2.05188 A17 2.18688 -0.00098 0.00000 -0.00903 -0.00904 2.17784 A18 2.05086 0.00023 0.00000 0.00248 0.00245 2.05331 A19 2.12118 -0.00019 0.00000 -0.00183 -0.00186 2.11933 A20 2.07418 0.00010 0.00000 0.00091 0.00092 2.07510 A21 2.08781 0.00009 0.00000 0.00091 0.00091 2.08872 A22 2.09365 0.00003 0.00000 0.00022 0.00020 2.09385 A23 2.09181 -0.00002 0.00000 0.00011 0.00011 2.09192 A24 2.09773 -0.00001 0.00000 -0.00033 -0.00032 2.09741 A25 2.08665 0.00007 0.00000 0.00061 0.00060 2.08726 A26 2.09895 -0.00003 0.00000 -0.00052 -0.00052 2.09842 A27 2.09758 -0.00004 0.00000 -0.00012 -0.00012 2.09746 A28 2.10496 -0.00004 0.00000 -0.00126 -0.00126 2.10371 A29 2.09273 0.00002 0.00000 0.00047 0.00047 2.09320 A30 2.08549 0.00002 0.00000 0.00077 0.00076 2.08625 A31 2.10903 -0.00011 0.00000 -0.00034 -0.00037 2.10866 A32 2.09995 -0.00011 0.00000 -0.00222 -0.00226 2.09769 A33 2.07400 0.00022 0.00000 0.00226 0.00222 2.07622 A34 1.94036 -0.00165 0.00000 -0.05096 -0.05191 1.88845 A35 1.92639 -0.00088 0.00000 -0.02761 -0.02856 1.89783 A36 1.89292 0.00065 0.00000 -0.00535 -0.00742 1.88550 D1 -2.99330 0.00037 0.00000 0.23547 0.23560 -2.75770 D2 0.42513 0.00060 0.00000 0.16274 0.16265 0.58778 D3 -1.17518 -0.00063 0.00000 0.17005 0.17000 -1.00518 D4 -0.90102 0.00045 0.00000 0.24371 0.24385 -0.65717 D5 2.51741 0.00068 0.00000 0.17098 0.17090 2.68831 D6 0.91710 -0.00055 0.00000 0.17829 0.17824 1.09534 D7 1.20783 0.00041 0.00000 0.24268 0.24281 1.45064 D8 -1.65693 0.00064 0.00000 0.16995 0.16986 -1.48707 D9 3.02595 -0.00059 0.00000 0.17726 0.17720 -3.08003 D10 -3.04572 0.00026 0.00000 -0.04496 -0.04498 -3.09071 D11 0.15705 0.00092 0.00000 0.03186 0.03174 0.18880 D12 -0.18187 0.00005 0.00000 0.02921 0.02911 -0.15276 D13 3.02091 0.00071 0.00000 0.10603 0.10584 3.12674 D14 1.39185 -0.00042 0.00000 0.00188 0.00214 1.39399 D15 -1.68856 0.00024 0.00000 0.07870 0.07887 -1.60969 D16 -1.27624 -0.00036 0.00000 -0.04183 -0.04157 -1.31781 D17 2.90559 0.00050 0.00000 0.01684 0.01595 2.92154 D18 0.99870 -0.00060 0.00000 -0.03867 -0.03791 0.96079 D19 -1.10266 0.00025 0.00000 0.02000 0.01960 -1.08305 D20 3.00579 -0.00059 0.00000 -0.04462 -0.04391 2.96188 D21 0.90443 0.00026 0.00000 0.01405 0.01361 0.91804 D22 2.90806 -0.00030 0.00000 -0.20244 -0.20248 2.70559 D23 -0.24383 -0.00030 0.00000 -0.21189 -0.21191 -0.45574 D24 -0.17306 0.00036 0.00000 -0.12640 -0.12637 -0.29944 D25 2.95823 0.00036 0.00000 -0.13585 -0.13581 2.82242 D26 3.14145 -0.00006 0.00000 0.00711 0.00707 -3.13467 D27 -0.00358 -0.00002 0.00000 0.00199 0.00195 -0.00163 D28 0.00934 -0.00005 0.00000 0.01587 0.01589 0.02522 D29 -3.13570 -0.00001 0.00000 0.01075 0.01077 -3.12492 D30 -3.13589 0.00002 0.00000 -0.00147 -0.00151 -3.13740 D31 -0.01625 0.00004 0.00000 -0.01780 -0.01781 -0.03406 D32 -0.00463 0.00002 0.00000 -0.01092 -0.01093 -0.01556 D33 3.11501 0.00004 0.00000 -0.02725 -0.02723 3.08778 D34 -0.00700 0.00004 0.00000 -0.00963 -0.00963 -0.01663 D35 3.13643 0.00003 0.00000 -0.00583 -0.00582 3.13060 D36 3.13806 0.00001 0.00000 -0.00447 -0.00448 3.13358 D37 -0.00170 -0.00001 0.00000 -0.00067 -0.00067 -0.00237 D38 -0.00027 -0.00001 0.00000 -0.00198 -0.00197 -0.00225 D39 -3.13723 -0.00002 0.00000 0.00390 0.00390 -3.13333 D40 3.13948 0.00000 0.00000 -0.00579 -0.00579 3.13369 D41 0.00252 -0.00001 0.00000 0.00008 0.00008 0.00260 D42 0.00491 -0.00001 0.00000 0.00683 0.00684 0.01174 D43 -3.13253 -0.00002 0.00000 0.01109 0.01108 -3.12145 D44 -3.14131 -0.00000 0.00000 0.00096 0.00096 -3.14035 D45 0.00443 -0.00001 0.00000 0.00521 0.00521 0.00964 D46 -0.00236 0.00000 0.00000 -0.00018 -0.00019 -0.00255 D47 -3.12233 -0.00001 0.00000 0.01597 0.01597 -3.10636 D48 3.13509 0.00001 0.00000 -0.00441 -0.00442 3.13067 D49 0.01513 -0.00001 0.00000 0.01173 0.01174 0.02687 Item Value Threshold Converged? Maximum Force 0.002029 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.576424 0.001800 NO RMS Displacement 0.166870 0.001200 NO Predicted change in Energy=-1.391542D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015740 0.166120 -0.080843 2 6 0 0.073684 -0.160148 1.377609 3 6 0 1.155695 -0.143992 2.203709 4 1 0 0.957966 -0.474496 3.219993 5 6 0 2.500788 0.377668 2.013274 6 6 0 3.228010 0.739451 3.163046 7 6 0 4.512783 1.252457 3.074043 8 6 0 5.117505 1.400706 1.829315 9 6 0 4.425532 1.028701 0.680296 10 6 0 3.135166 0.525452 0.766276 11 1 0 2.634363 0.214143 -0.137690 12 1 0 4.898026 1.124225 -0.290132 13 1 0 6.124277 1.794020 1.755365 14 1 0 5.045512 1.532126 3.975013 15 1 0 2.764351 0.619028 4.135561 16 1 0 -0.806297 -0.637586 1.792561 17 1 0 -1.040903 0.428633 -0.339846 18 1 0 0.626396 1.000769 -0.362538 19 1 0 0.272143 -0.701626 -0.684979 20 6 0 -0.743186 1.868187 2.230405 21 17 0 0.533511 3.085977 2.079102 22 17 0 -1.102270 1.657390 3.964452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497174 0.000000 3 C 2.586041 1.361415 0.000000 4 H 3.500573 2.067643 1.086814 0.000000 5 C 3.280700 2.565961 1.455222 2.136038 0.000000 6 C 4.623141 3.734546 2.448527 2.574881 1.407733 7 C 5.625030 4.957716 3.738662 3.954795 2.436927 8 C 5.614545 5.299098 4.268747 4.769920 2.815609 9 C 4.587840 4.564887 3.793129 4.553425 2.430085 10 C 3.282520 3.196318 2.536272 3.429407 1.406869 11 H 2.651148 2.998884 2.792287 3.815570 2.161303 12 H 5.010675 5.263578 4.672543 5.513707 3.407312 13 H 6.612226 6.369549 5.351982 5.829415 3.899005 14 H 6.628138 5.859127 4.591031 4.615693 3.414207 15 H 5.070709 3.931044 2.627171 2.301540 2.152167 16 H 2.186451 1.083743 2.064483 2.275255 3.466449 17 H 1.089474 2.130403 3.409195 4.181336 4.252452 18 H 1.090106 2.163639 2.859415 3.888557 3.089674 19 H 1.095829 2.141694 3.071829 3.971240 3.662281 20 C 2.961093 2.347058 2.766825 3.059635 3.576613 21 Cl 3.673228 3.352739 3.291707 3.762813 3.348052 22 Cl 4.446217 3.373140 3.382839 3.056751 4.292647 6 7 8 9 10 6 C 0.000000 7 C 1.386269 0.000000 8 C 2.405470 1.391766 0.000000 9 C 2.771600 2.405764 1.391926 0.000000 10 C 2.408095 2.784269 2.413667 1.387695 0.000000 11 H 3.394587 3.862873 3.382755 2.130937 1.079292 12 H 3.855054 3.388588 2.148644 1.083562 2.140608 13 H 3.388516 2.151537 1.083400 2.151097 3.394458 14 H 2.142648 1.083402 2.150923 3.390128 3.867662 15 H 1.084097 2.141277 3.386314 3.855672 3.390920 16 H 4.477733 5.788530 6.264776 5.602293 4.235688 17 H 5.530866 6.570902 6.601225 5.593093 4.321161 18 H 4.389353 5.193981 5.013404 3.939761 2.791786 19 H 5.061733 5.994307 5.849701 4.701983 3.436388 20 C 4.232524 5.358737 5.892971 5.461064 4.357548 21 Cl 3.733825 4.492918 4.890351 4.619185 3.879228 22 Cl 4.498465 5.699616 6.581055 6.460458 5.428211 11 12 13 14 15 11 H 0.000000 12 H 2.444516 0.000000 13 H 4.273074 2.477171 0.000000 14 H 4.946215 4.287143 2.481765 0.000000 15 H 4.294357 4.939084 4.281943 2.462360 0.000000 16 H 4.036020 6.323045 7.344859 6.611688 4.451770 17 H 3.687066 5.979732 7.589071 7.541893 5.877540 18 H 2.168240 4.274026 5.944867 6.214923 4.994944 19 H 2.591957 4.988830 6.814029 7.034928 5.585054 20 C 4.444274 6.223332 6.884272 6.055214 4.182443 21 Cl 4.192276 5.339544 5.747227 5.134889 3.910436 22 Cl 5.733494 7.374910 7.557890 6.149067 4.007272 16 17 18 19 20 16 H 0.000000 17 H 2.395626 0.000000 18 H 3.062886 1.762879 0.000000 19 H 2.702839 1.766549 1.768506 0.000000 20 C 2.544521 2.960936 3.058026 4.016752 0.000000 21 Cl 3.967633 3.923208 3.212215 4.696210 1.770836 22 Cl 3.173583 4.476672 4.705559 5.391770 1.783339 21 22 21 Cl 0.000000 22 Cl 2.875966 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842242 2.714769 0.183793 2 6 0 -1.020547 1.630912 -0.833553 3 6 0 -0.146425 0.667143 -1.234189 4 1 0 -0.509984 0.025751 -2.032691 5 6 0 1.132849 0.243481 -0.684971 6 6 0 1.551918 -1.073791 -0.951220 7 6 0 2.752510 -1.563462 -0.460771 8 6 0 3.581397 -0.740928 0.296459 9 6 0 3.197629 0.572111 0.553575 10 6 0 1.991030 1.060909 0.073064 11 1 0 1.733710 2.092393 0.259338 12 1 0 3.847361 1.222937 1.126621 13 1 0 4.524169 -1.116873 0.675406 14 1 0 3.045367 -2.584758 -0.672785 15 1 0 0.913424 -1.716347 -1.546798 16 1 0 -1.901346 1.731442 -1.456918 17 1 0 -1.814891 3.053464 0.539029 18 1 0 -0.264611 2.386028 1.047854 19 1 0 -0.328123 3.574740 -0.260023 20 6 0 -2.244626 0.124363 0.485772 21 17 0 -1.126756 -0.655695 1.616142 22 17 0 -2.930070 -1.137354 -0.571836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0762006 0.4552003 0.4066319 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 833.4016537103 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.52D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998289 -0.056210 -0.015149 0.005562 Ang= -6.71 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52611404 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001415425 0.001009309 -0.000524162 2 6 0.000248523 -0.001738193 0.000927054 3 6 -0.000687867 0.001928403 0.001182892 4 1 0.000474053 0.000065007 -0.000634736 5 6 0.000956217 -0.001858294 -0.000871505 6 6 -0.000667106 -0.000059414 0.000026916 7 6 0.000280160 0.000092518 -0.000350174 8 6 0.000117932 0.000078279 0.000464535 9 6 -0.000396229 -0.000093229 -0.000296122 10 6 0.000216925 -0.000077508 0.000467814 11 1 -0.000690066 -0.000130487 -0.000458563 12 1 -0.000011547 0.000032682 -0.000015125 13 1 0.000000245 -0.000003404 -0.000000791 14 1 -0.000012845 -0.000031657 0.000009224 15 1 0.000035836 0.000008712 -0.000019358 16 1 -0.000588056 -0.000494956 -0.000624848 17 1 -0.000299596 -0.000155424 -0.000031299 18 1 -0.000003983 -0.000082054 -0.000033756 19 1 -0.000014301 0.000107462 -0.000014159 20 6 0.002491965 0.000186380 0.001024701 21 17 -0.001758728 0.000880585 -0.000383720 22 17 -0.001106954 0.000335284 0.000155183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491965 RMS 0.000723059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004672771 RMS 0.000851656 Search for a saddle point. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02956 -0.00040 0.00438 0.00520 0.01217 Eigenvalues --- 0.01414 0.01628 0.01657 0.01715 0.02232 Eigenvalues --- 0.02281 0.02465 0.02611 0.02706 0.02753 Eigenvalues --- 0.02790 0.03204 0.04445 0.04515 0.06393 Eigenvalues --- 0.06688 0.08388 0.09652 0.10959 0.11212 Eigenvalues --- 0.11625 0.11872 0.12140 0.12404 0.12648 Eigenvalues --- 0.12923 0.14408 0.15246 0.16266 0.17088 Eigenvalues --- 0.18279 0.19321 0.19577 0.20369 0.21875 Eigenvalues --- 0.27586 0.30002 0.31415 0.32174 0.32916 Eigenvalues --- 0.33730 0.34562 0.35279 0.35431 0.35475 Eigenvalues --- 0.35585 0.35728 0.35814 0.36610 0.39206 Eigenvalues --- 0.40999 0.44376 0.45415 0.48369 0.50474 Eigenvectors required to have negative eigenvalues: R7 D8 D2 D5 D11 1 -0.87838 0.19452 0.19363 0.18691 0.15241 A9 D10 A12 D12 R5 1 0.12204 0.11824 0.10815 -0.08978 0.07300 RFO step: Lambda0=5.061236483D-05 Lambda=-9.44435036D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18299287 RMS(Int)= 0.01077522 Iteration 2 RMS(Cart)= 0.01602595 RMS(Int)= 0.00018585 Iteration 3 RMS(Cart)= 0.00017329 RMS(Int)= 0.00010628 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82925 0.00071 0.00000 -0.00145 -0.00145 2.82780 R2 2.05881 0.00025 0.00000 0.00211 0.00211 2.06092 R3 2.06000 -0.00006 0.00000 -0.00140 -0.00140 2.05860 R4 2.07082 -0.00008 0.00000 0.00071 0.00071 2.07152 R5 2.57270 -0.00061 0.00000 -0.00600 -0.00600 2.56670 R6 2.04798 0.00046 0.00000 0.00189 0.00189 2.04986 R7 4.43530 0.00163 0.00000 0.08492 0.08492 4.52022 R8 2.05378 -0.00070 0.00000 -0.00129 -0.00129 2.05249 R9 2.74997 -0.00075 0.00000 0.00655 0.00655 2.75652 R10 2.66023 -0.00041 0.00000 -0.00288 -0.00288 2.65735 R11 2.65860 -0.00044 0.00000 -0.00180 -0.00180 2.65680 R12 2.61967 0.00027 0.00000 0.00274 0.00274 2.62240 R13 2.04865 -0.00003 0.00000 -0.00009 -0.00009 2.04855 R14 2.63006 -0.00007 0.00000 -0.00180 -0.00180 2.62826 R15 2.04733 -0.00001 0.00000 0.00016 0.00016 2.04749 R16 2.63036 0.00042 0.00000 0.00216 0.00216 2.63251 R17 2.04733 -0.00000 0.00000 -0.00006 -0.00006 2.04727 R18 2.62236 -0.00025 0.00000 -0.00091 -0.00091 2.62145 R19 2.04764 0.00001 0.00000 0.00020 0.00020 2.04783 R20 2.03957 0.00074 0.00000 0.00236 0.00236 2.04193 R21 3.34639 -0.00063 0.00000 -0.02509 -0.02509 3.32131 R22 3.37002 0.00033 0.00000 -0.01141 -0.01141 3.35861 A1 1.91803 -0.00013 0.00000 -0.00343 -0.00344 1.91459 A2 1.96427 0.00009 0.00000 0.00015 0.00015 1.96442 A3 1.92708 0.00008 0.00000 -0.00018 -0.00019 1.92689 A4 1.88427 0.00009 0.00000 0.00600 0.00600 1.89028 A5 1.88277 -0.00005 0.00000 -0.00589 -0.00590 1.87687 A6 1.88502 -0.00008 0.00000 0.00329 0.00329 1.88832 A7 2.26008 -0.00179 0.00000 -0.00930 -0.00945 2.25063 A8 2.00478 0.00053 0.00000 -0.00302 -0.00324 2.00154 A9 1.71614 -0.00103 0.00000 -0.01136 -0.01147 1.70467 A10 2.00230 0.00116 0.00000 0.01815 0.01802 2.02032 A11 1.61669 0.00214 0.00000 -0.00322 -0.00328 1.61341 A12 1.52978 -0.00051 0.00000 -0.01457 -0.01453 1.51525 A13 2.00337 0.00147 0.00000 0.01091 0.01075 2.01412 A14 2.29091 -0.00233 0.00000 -0.01496 -0.01512 2.27579 A15 1.98182 0.00095 0.00000 0.00783 0.00766 1.98949 A16 2.05188 0.00081 0.00000 0.00324 0.00322 2.05510 A17 2.17784 -0.00137 0.00000 -0.00513 -0.00515 2.17269 A18 2.05331 0.00056 0.00000 0.00172 0.00170 2.05501 A19 2.11933 -0.00040 0.00000 -0.00209 -0.00210 2.11723 A20 2.07510 0.00022 0.00000 0.00192 0.00192 2.07702 A21 2.08872 0.00017 0.00000 0.00017 0.00017 2.08889 A22 2.09385 0.00005 0.00000 0.00142 0.00142 2.09526 A23 2.09192 -0.00005 0.00000 -0.00130 -0.00130 2.09062 A24 2.09741 -0.00000 0.00000 -0.00013 -0.00013 2.09728 A25 2.08726 0.00001 0.00000 -0.00108 -0.00108 2.08617 A26 2.09842 -0.00000 0.00000 0.00071 0.00071 2.09914 A27 2.09746 -0.00000 0.00000 0.00032 0.00032 2.09778 A28 2.10371 -0.00016 0.00000 -0.00057 -0.00057 2.10314 A29 2.09320 0.00008 0.00000 -0.00024 -0.00024 2.09295 A30 2.08625 0.00007 0.00000 0.00078 0.00078 2.08703 A31 2.10866 -0.00006 0.00000 0.00040 0.00040 2.10906 A32 2.09769 -0.00031 0.00000 -0.00349 -0.00349 2.09420 A33 2.07622 0.00038 0.00000 0.00287 0.00286 2.07908 A34 1.88845 0.00467 0.00000 0.04286 0.04252 1.93097 A35 1.89783 0.00186 0.00000 0.00384 0.00349 1.90132 A36 1.88550 -0.00079 0.00000 0.01285 0.01216 1.89766 D1 -2.75770 -0.00072 0.00000 0.22964 0.22957 -2.52812 D2 0.58778 -0.00027 0.00000 0.19075 0.19082 0.77860 D3 -1.00518 0.00069 0.00000 0.21274 0.21275 -0.79243 D4 -0.65717 -0.00063 0.00000 0.23498 0.23490 -0.42226 D5 2.68831 -0.00019 0.00000 0.19608 0.19615 2.88446 D6 1.09534 0.00078 0.00000 0.21808 0.21808 1.31342 D7 1.45064 -0.00062 0.00000 0.23916 0.23908 1.68972 D8 -1.48707 -0.00018 0.00000 0.20026 0.20033 -1.28674 D9 -3.08003 0.00079 0.00000 0.22226 0.22226 -2.85777 D10 -3.09071 -0.00002 0.00000 -0.08722 -0.08728 3.10520 D11 0.18880 -0.00104 0.00000 -0.12480 -0.12488 0.06391 D12 -0.15276 -0.00052 0.00000 -0.05039 -0.05025 -0.20300 D13 3.12674 -0.00155 0.00000 -0.08797 -0.08785 3.03890 D14 1.39399 -0.00007 0.00000 -0.06729 -0.06734 1.32666 D15 -1.60969 -0.00109 0.00000 -0.10486 -0.10494 -1.71463 D16 -1.31781 0.00211 0.00000 0.01569 0.01591 -1.30189 D17 2.92154 -0.00052 0.00000 -0.02520 -0.02535 2.89618 D18 0.96079 0.00058 0.00000 0.00328 0.00347 0.96425 D19 -1.08305 -0.00206 0.00000 -0.03761 -0.03780 -1.12085 D20 2.96188 0.00167 0.00000 0.02108 0.02124 2.98312 D21 0.91804 -0.00096 0.00000 -0.01981 -0.02002 0.89802 D22 2.70559 0.00053 0.00000 -0.13626 -0.13628 2.56931 D23 -0.45574 0.00065 0.00000 -0.14701 -0.14702 -0.60277 D24 -0.29944 -0.00052 0.00000 -0.17369 -0.17368 -0.47311 D25 2.82242 -0.00040 0.00000 -0.18444 -0.18442 2.63800 D26 -3.13467 0.00003 0.00000 -0.00057 -0.00060 -3.13527 D27 -0.00163 0.00006 0.00000 -0.00137 -0.00139 -0.00302 D28 0.02522 -0.00005 0.00000 0.00948 0.00949 0.03471 D29 -3.12492 -0.00002 0.00000 0.00868 0.00869 -3.11623 D30 -3.13740 -0.00011 0.00000 0.00263 0.00260 -3.13480 D31 -0.03406 0.00003 0.00000 -0.00395 -0.00396 -0.03802 D32 -0.01556 0.00001 0.00000 -0.00811 -0.00812 -0.02368 D33 3.08778 0.00015 0.00000 -0.01470 -0.01469 3.07309 D34 -0.01663 0.00005 0.00000 -0.00404 -0.00404 -0.02067 D35 3.13060 0.00004 0.00000 -0.00155 -0.00154 3.12906 D36 3.13358 0.00002 0.00000 -0.00324 -0.00325 3.13033 D37 -0.00237 0.00001 0.00000 -0.00075 -0.00075 -0.00313 D38 -0.00225 0.00000 0.00000 -0.00301 -0.00301 -0.00525 D39 -3.13333 -0.00003 0.00000 0.00149 0.00149 -3.13184 D40 3.13369 0.00002 0.00000 -0.00551 -0.00551 3.12818 D41 0.00260 -0.00001 0.00000 -0.00101 -0.00102 0.00159 D42 0.01174 -0.00004 0.00000 0.00436 0.00436 0.01610 D43 -3.12145 -0.00006 0.00000 0.00783 0.00783 -3.11362 D44 -3.14035 -0.00002 0.00000 -0.00013 -0.00013 -3.14048 D45 0.00964 -0.00003 0.00000 0.00334 0.00334 0.01298 D46 -0.00255 0.00004 0.00000 0.00132 0.00131 -0.00124 D47 -3.10636 -0.00009 0.00000 0.00796 0.00796 -3.09840 D48 3.13067 0.00005 0.00000 -0.00214 -0.00215 3.12852 D49 0.02687 -0.00008 0.00000 0.00450 0.00450 0.03137 Item Value Threshold Converged? Maximum Force 0.004673 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.608951 0.001800 NO RMS Displacement 0.187085 0.001200 NO Predicted change in Energy=-7.046953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019505 0.309779 -0.077472 2 6 0 0.103472 -0.157698 1.341560 3 6 0 1.172178 -0.154487 2.179811 4 1 0 0.976901 -0.516466 3.185058 5 6 0 2.523354 0.360158 1.986835 6 6 0 3.193145 0.878330 3.109465 7 6 0 4.477664 1.393668 3.008499 8 6 0 5.138349 1.382514 1.784680 9 6 0 4.503827 0.845629 0.666747 10 6 0 3.214965 0.341698 0.762932 11 1 0 2.759032 -0.106124 -0.108359 12 1 0 5.022519 0.810027 -0.284055 13 1 0 6.144617 1.775647 1.703688 14 1 0 4.966211 1.797367 3.887301 15 1 0 2.687691 0.880450 4.068461 16 1 0 -0.770069 -0.695918 1.693570 17 1 0 -0.960721 0.750876 -0.261797 18 1 0 0.779518 1.052075 -0.318495 19 1 0 0.136117 -0.535378 -0.765783 20 6 0 -0.841153 1.782609 2.373328 21 17 0 0.312605 3.108453 2.372338 22 17 0 -1.262419 1.393993 4.055678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496408 0.000000 3 C 2.576727 1.358237 0.000000 4 H 3.499055 2.071251 1.086132 0.000000 5 C 3.245483 2.557418 1.458690 2.143764 0.000000 6 C 4.533409 3.707414 2.452605 2.619715 1.406207 7 C 5.529305 4.931428 3.742959 3.991882 2.435419 8 C 5.551660 5.283805 4.271886 4.783809 2.815009 9 C 4.577132 4.563460 3.793347 4.542730 2.429112 10 C 3.304279 3.203997 2.535098 3.407648 1.405917 11 H 2.771089 3.026042 2.784990 3.767090 2.159352 12 H 5.032203 5.270308 4.671835 5.491935 3.406632 13 H 6.545097 6.353298 5.355115 5.844101 3.898374 14 H 6.511700 5.826604 4.595644 4.664929 3.412461 15 H 4.963229 3.897683 2.633415 2.378776 2.151948 16 H 2.184363 1.084741 2.074103 2.304050 3.471014 17 H 1.090590 2.128090 3.366065 4.152270 4.165067 18 H 1.089364 2.162492 2.802054 3.843717 2.972248 19 H 1.096202 2.141168 3.145635 4.039359 3.752038 20 C 2.986031 2.391997 2.800587 3.041376 3.673234 21 Cl 3.730959 3.431325 3.379750 3.773837 3.548120 22 Cl 4.461141 3.411721 3.441501 3.069591 4.436328 6 7 8 9 10 6 C 0.000000 7 C 1.387717 0.000000 8 C 2.406881 1.390813 0.000000 9 C 2.772332 2.405167 1.393067 0.000000 10 C 2.407211 2.782736 2.413849 1.387214 0.000000 11 H 3.392933 3.862366 3.385378 2.133291 1.080541 12 H 3.855807 3.387980 2.149609 1.083667 2.140739 13 H 3.390070 2.151085 1.083369 2.152294 3.394715 14 H 2.143227 1.083487 2.150059 3.389922 3.866202 15 H 1.084049 2.142642 3.387248 3.856322 3.390397 16 H 4.493337 5.799492 6.263991 5.589697 4.221757 17 H 5.351285 6.378405 6.464185 5.543687 4.319011 18 H 4.196032 4.986166 4.850973 3.857953 2.757811 19 H 5.134348 6.067573 5.933421 4.799605 3.547610 20 C 4.199425 5.370710 6.021712 5.688511 4.595834 21 Cl 3.716761 4.548946 5.158683 5.059225 4.320743 22 Cl 4.584024 5.834821 6.791715 6.710823 5.656542 11 12 13 14 15 11 H 0.000000 12 H 2.448178 0.000000 13 H 4.276302 2.478437 0.000000 14 H 4.945727 4.286983 2.481386 0.000000 15 H 4.292347 4.939714 4.282973 2.462764 0.000000 16 H 4.006165 6.303407 7.343134 6.628261 4.481200 17 H 3.820282 5.983574 7.443058 7.310177 5.663818 18 H 2.303054 4.250039 5.779020 5.981018 4.787062 19 H 2.737909 5.091080 6.895012 7.100894 5.646681 20 C 4.763130 6.510779 7.017795 6.001484 4.017475 21 Cl 4.740503 5.875583 6.019620 5.066568 3.671766 22 Cl 5.980103 7.659944 7.780855 6.243949 3.983373 16 17 18 19 20 16 H 0.000000 17 H 2.439881 0.000000 18 H 3.083034 1.767022 0.000000 19 H 2.625902 1.763946 1.770321 0.000000 20 C 2.571034 2.832429 3.225858 4.022702 0.000000 21 Cl 4.013247 3.757419 3.418666 4.812116 1.757561 22 Cl 3.192130 4.375524 4.839401 5.378184 1.777299 21 22 21 Cl 0.000000 22 Cl 2.872927 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654799 2.657493 0.481869 2 6 0 -0.877169 1.725831 -0.667824 3 6 0 -0.065733 0.744873 -1.141218 4 1 0 -0.463783 0.172424 -1.974008 5 6 0 1.215450 0.255877 -0.643994 6 6 0 1.508062 -1.108382 -0.818905 7 6 0 2.701826 -1.653477 -0.367730 8 6 0 3.648143 -0.842773 0.250013 9 6 0 3.390484 0.517402 0.405490 10 6 0 2.192356 1.061712 -0.033350 11 1 0 2.032210 2.126081 0.061725 12 1 0 4.134208 1.159607 0.862414 13 1 0 4.585108 -1.262807 0.595492 14 1 0 2.896817 -2.710372 -0.505193 15 1 0 0.779105 -1.743697 -1.308964 16 1 0 -1.737760 1.963849 -1.283774 17 1 0 -1.602806 2.855244 0.983431 18 1 0 0.043359 2.256424 1.215649 19 1 0 -0.263046 3.617343 0.125671 20 6 0 -2.286309 0.156671 0.460765 21 17 0 -1.343942 -0.850119 1.550416 22 17 0 -3.070015 -0.886673 -0.745895 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0995638 0.4309379 0.3838783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 825.3059689855 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.63D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998971 -0.038500 0.006182 0.023168 Ang= -5.20 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52605840 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002111818 -0.001018774 -0.000949131 2 6 0.001250666 -0.002170531 -0.000428856 3 6 -0.001529736 -0.000604459 -0.000513021 4 1 0.000429040 -0.001088463 -0.000263999 5 6 0.001178011 0.001678020 0.000443357 6 6 0.000213918 0.000070849 -0.000146940 7 6 -0.000116268 -0.000132493 0.000336999 8 6 -0.000303145 -0.000242216 -0.000538841 9 6 0.000735686 0.000212448 0.000254693 10 6 -0.001365287 -0.000056137 0.000528093 11 1 -0.001087549 0.000099090 -0.000549060 12 1 -0.000055833 0.000030196 0.000000922 13 1 -0.000004774 0.000000428 -0.000022393 14 1 0.000009599 0.000014520 0.000004169 15 1 0.000042538 0.000046962 0.000044660 16 1 -0.000609290 0.001791461 0.000876469 17 1 -0.000240274 -0.000348393 0.000151285 18 1 0.000095334 0.000108756 -0.000152342 19 1 0.000224168 0.000352607 -0.000046288 20 6 -0.002712974 -0.000076758 -0.000519914 21 17 0.001609415 0.001165005 0.000461392 22 17 0.000124936 0.000167881 0.001028746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712974 RMS 0.000819235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004201354 RMS 0.000897315 Search for a saddle point. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02939 -0.00002 0.00439 0.00536 0.01338 Eigenvalues --- 0.01459 0.01626 0.01661 0.01715 0.02233 Eigenvalues --- 0.02282 0.02465 0.02611 0.02705 0.02751 Eigenvalues --- 0.02788 0.03203 0.04445 0.04515 0.06391 Eigenvalues --- 0.06694 0.08391 0.09649 0.10959 0.11215 Eigenvalues --- 0.11623 0.11871 0.12139 0.12403 0.12641 Eigenvalues --- 0.12918 0.14407 0.15244 0.16264 0.17085 Eigenvalues --- 0.18292 0.19320 0.19577 0.20367 0.21909 Eigenvalues --- 0.27585 0.30000 0.31445 0.32197 0.32916 Eigenvalues --- 0.33731 0.34562 0.35281 0.35432 0.35475 Eigenvalues --- 0.35585 0.35728 0.35814 0.36610 0.39219 Eigenvalues --- 0.41003 0.44375 0.45416 0.48458 0.50481 Eigenvectors required to have negative eigenvalues: R7 D8 D2 D5 D11 1 -0.88817 0.17378 0.17370 0.16641 0.16432 D10 A9 A12 D12 R5 1 0.12808 0.12318 0.10943 -0.08572 0.07364 RFO step: Lambda0=1.128171942D-04 Lambda=-8.42572589D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10526820 RMS(Int)= 0.00263360 Iteration 2 RMS(Cart)= 0.00432858 RMS(Int)= 0.00002634 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00002607 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82780 0.00054 0.00000 0.00282 0.00282 2.83062 R2 2.06092 0.00005 0.00000 0.00028 0.00028 2.06120 R3 2.05860 0.00017 0.00000 -0.00127 -0.00127 2.05734 R4 2.07152 -0.00022 0.00000 -0.00098 -0.00098 2.07054 R5 2.56670 -0.00172 0.00000 0.00479 0.00479 2.57149 R6 2.04986 -0.00011 0.00000 -0.00037 -0.00037 2.04949 R7 4.52022 0.00182 0.00000 -0.05591 -0.05591 4.46431 R8 2.05249 0.00004 0.00000 0.00009 0.00009 2.05259 R9 2.75652 -0.00014 0.00000 -0.00260 -0.00260 2.75392 R10 2.65735 -0.00014 0.00000 0.00112 0.00112 2.65846 R11 2.65680 -0.00121 0.00000 -0.00100 -0.00100 2.65580 R12 2.62240 -0.00011 0.00000 -0.00150 -0.00151 2.62090 R13 2.04855 0.00002 0.00000 0.00011 0.00011 2.04867 R14 2.62826 0.00047 0.00000 0.00176 0.00176 2.63001 R15 2.04749 0.00001 0.00000 -0.00003 -0.00003 2.04746 R16 2.63251 -0.00027 0.00000 -0.00167 -0.00167 2.63085 R17 2.04727 -0.00000 0.00000 0.00004 0.00004 2.04732 R18 2.62145 0.00031 0.00000 0.00115 0.00115 2.62261 R19 2.04783 -0.00003 0.00000 -0.00013 -0.00013 2.04770 R20 2.04193 0.00086 0.00000 -0.00027 -0.00027 2.04165 R21 3.32131 0.00193 0.00000 0.01479 0.01479 3.33610 R22 3.35861 0.00091 0.00000 0.00592 0.00592 3.36453 A1 1.91459 -0.00045 0.00000 -0.00450 -0.00450 1.91009 A2 1.96442 0.00019 0.00000 0.00730 0.00730 1.97172 A3 1.92689 0.00033 0.00000 -0.00164 -0.00165 1.92524 A4 1.89028 0.00020 0.00000 -0.00373 -0.00372 1.88656 A5 1.87687 0.00000 0.00000 0.00202 0.00201 1.87889 A6 1.88832 -0.00028 0.00000 0.00038 0.00038 1.88869 A7 2.25063 -0.00195 0.00000 0.00018 0.00003 2.25066 A8 2.00154 0.00098 0.00000 -0.00055 -0.00067 2.00087 A9 1.70467 0.00112 0.00000 0.01488 0.01487 1.71954 A10 2.02032 0.00095 0.00000 -0.00354 -0.00362 2.01670 A11 1.61341 -0.00012 0.00000 0.00430 0.00428 1.61770 A12 1.51525 -0.00077 0.00000 0.00478 0.00479 1.52004 A13 2.01412 0.00234 0.00000 0.00290 0.00282 2.01694 A14 2.27579 -0.00420 0.00000 -0.00174 -0.00182 2.27397 A15 1.98949 0.00187 0.00000 0.00073 0.00065 1.99013 A16 2.05510 0.00258 0.00000 0.00324 0.00323 2.05833 A17 2.17269 -0.00349 0.00000 -0.00435 -0.00436 2.16833 A18 2.05501 0.00091 0.00000 0.00138 0.00136 2.05637 A19 2.11723 -0.00054 0.00000 -0.00076 -0.00078 2.11645 A20 2.07702 0.00035 0.00000 0.00049 0.00050 2.07752 A21 2.08889 0.00020 0.00000 0.00031 0.00031 2.08921 A22 2.09526 -0.00014 0.00000 -0.00029 -0.00031 2.09496 A23 2.09062 0.00008 0.00000 0.00060 0.00061 2.09122 A24 2.09728 0.00006 0.00000 -0.00029 -0.00028 2.09700 A25 2.08617 0.00024 0.00000 0.00114 0.00113 2.08730 A26 2.09914 -0.00010 0.00000 -0.00078 -0.00078 2.09836 A27 2.09778 -0.00014 0.00000 -0.00030 -0.00031 2.09748 A28 2.10314 -0.00025 0.00000 -0.00063 -0.00063 2.10251 A29 2.09295 0.00016 0.00000 0.00067 0.00067 2.09363 A30 2.08703 0.00009 0.00000 -0.00001 -0.00001 2.08702 A31 2.10906 -0.00021 0.00000 -0.00042 -0.00045 2.10861 A32 2.09420 -0.00048 0.00000 -0.00084 -0.00086 2.09333 A33 2.07908 0.00070 0.00000 0.00173 0.00171 2.08079 A34 1.93097 -0.00088 0.00000 -0.01002 -0.01002 1.92095 A35 1.90132 0.00056 0.00000 0.00604 0.00604 1.90736 A36 1.89766 -0.00054 0.00000 -0.00448 -0.00448 1.89319 D1 -2.52812 -0.00028 0.00000 -0.03395 -0.03395 -2.56208 D2 0.77860 -0.00023 0.00000 -0.00367 -0.00366 0.77493 D3 -0.79243 -0.00003 0.00000 -0.01573 -0.01572 -0.80816 D4 -0.42226 -0.00021 0.00000 -0.03698 -0.03699 -0.45925 D5 2.88446 -0.00016 0.00000 -0.00670 -0.00670 2.87776 D6 1.31342 0.00004 0.00000 -0.01876 -0.01876 1.29467 D7 1.68972 -0.00021 0.00000 -0.03266 -0.03267 1.65706 D8 -1.28674 -0.00015 0.00000 -0.00238 -0.00238 -1.28912 D9 -2.85777 0.00005 0.00000 -0.01444 -0.01444 -2.87221 D10 3.10520 0.00146 0.00000 0.08614 0.08613 -3.09186 D11 0.06391 0.00114 0.00000 0.06119 0.06117 0.12508 D12 -0.20300 0.00141 0.00000 0.05583 0.05585 -0.14715 D13 3.03890 0.00108 0.00000 0.03087 0.03089 3.06978 D14 1.32666 0.00052 0.00000 0.06312 0.06312 1.38978 D15 -1.71463 0.00020 0.00000 0.03817 0.03816 -1.67647 D16 -1.30189 0.00041 0.00000 0.00007 0.00005 -1.30184 D17 2.89618 0.00125 0.00000 0.00787 0.00786 2.90405 D18 0.96425 -0.00142 0.00000 0.00365 0.00368 0.96793 D19 -1.12085 -0.00058 0.00000 0.01146 0.01149 -1.10936 D20 2.98312 -0.00048 0.00000 0.00003 0.00001 2.98313 D21 0.89802 0.00036 0.00000 0.00784 0.00782 0.90583 D22 2.56931 0.00093 0.00000 0.10071 0.10071 2.67001 D23 -0.60277 0.00111 0.00000 0.11161 0.11160 -0.49117 D24 -0.47311 0.00059 0.00000 0.07594 0.07595 -0.39717 D25 2.63800 0.00077 0.00000 0.08683 0.08684 2.72484 D26 -3.13527 -0.00013 0.00000 -0.00431 -0.00429 -3.13956 D27 -0.00302 -0.00000 0.00000 0.00044 0.00046 -0.00256 D28 0.03471 -0.00021 0.00000 -0.01435 -0.01436 0.02035 D29 -3.11623 -0.00009 0.00000 -0.00960 -0.00961 -3.12584 D30 -3.13480 -0.00002 0.00000 -0.00016 -0.00014 -3.13493 D31 -0.03802 0.00024 0.00000 0.01218 0.01218 -0.02584 D32 -0.02368 0.00018 0.00000 0.01077 0.01077 -0.01291 D33 3.07309 0.00044 0.00000 0.02310 0.02309 3.09619 D34 -0.02067 0.00011 0.00000 0.00792 0.00792 -0.01274 D35 3.12906 0.00008 0.00000 0.00482 0.00482 3.13388 D36 3.13033 -0.00001 0.00000 0.00314 0.00314 3.13348 D37 -0.00313 -0.00004 0.00000 0.00004 0.00004 -0.00309 D38 -0.00525 0.00004 0.00000 0.00249 0.00248 -0.00277 D39 -3.13184 -0.00005 0.00000 -0.00213 -0.00213 -3.13397 D40 3.12818 0.00007 0.00000 0.00560 0.00560 3.13378 D41 0.00159 -0.00002 0.00000 0.00099 0.00099 0.00258 D42 0.01610 -0.00007 0.00000 -0.00599 -0.00600 0.01011 D43 -3.11362 -0.00016 0.00000 -0.00947 -0.00947 -3.12309 D44 -3.14048 0.00002 0.00000 -0.00139 -0.00139 3.14131 D45 0.01298 -0.00007 0.00000 -0.00487 -0.00487 0.00811 D46 -0.00124 -0.00006 0.00000 -0.00082 -0.00081 -0.00205 D47 -3.09840 -0.00028 0.00000 -0.01298 -0.01298 -3.11138 D48 3.12852 0.00004 0.00000 0.00265 0.00266 3.13118 D49 0.03137 -0.00019 0.00000 -0.00951 -0.00951 0.02185 Item Value Threshold Converged? Maximum Force 0.004201 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.392649 0.001800 NO RMS Displacement 0.106044 0.001200 NO Predicted change in Energy=-3.912556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034328 0.222277 -0.080381 2 6 0 0.095651 -0.157782 1.367205 3 6 0 1.162022 -0.138589 2.212303 4 1 0 0.971547 -0.508291 3.215713 5 6 0 2.510651 0.377658 2.016219 6 6 0 3.225140 0.802558 3.151141 7 6 0 4.512346 1.307674 3.043882 8 6 0 5.127559 1.387902 1.798080 9 6 0 4.444313 0.955528 0.664762 10 6 0 3.152986 0.457829 0.768784 11 1 0 2.651864 0.101658 -0.119627 12 1 0 4.924082 0.999319 -0.305850 13 1 0 6.135587 1.775366 1.711522 14 1 0 5.038507 1.634863 3.932707 15 1 0 2.753848 0.735442 4.125139 16 1 0 -0.786156 -0.668562 1.738358 17 1 0 -0.943305 0.652357 -0.301687 18 1 0 0.794799 0.948861 -0.361481 19 1 0 0.157866 -0.664515 -0.711932 20 6 0 -0.810418 1.820495 2.287236 21 17 0 0.381657 3.120892 2.220091 22 17 0 -1.237565 1.534265 3.991806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497902 0.000000 3 C 2.580372 1.360774 0.000000 4 H 3.503762 2.075340 1.086182 0.000000 5 C 3.248392 2.557370 1.457313 2.143019 0.000000 6 C 4.578290 3.728054 2.454309 2.607906 1.406799 7 C 5.567024 4.946312 3.742709 3.983028 2.434708 8 C 5.552324 5.281562 4.269337 4.783060 2.813607 9 C 4.532203 4.543539 3.790173 4.550848 2.428872 10 C 3.240770 3.175591 2.530494 3.417531 1.405388 11 H 2.620607 2.968535 2.777634 3.784177 2.158230 12 H 4.956241 5.239441 4.667872 5.504255 3.406335 13 H 6.545866 6.351097 5.352602 5.843371 3.896997 14 H 6.568263 5.850402 4.596962 4.652672 3.412264 15 H 5.034434 3.933200 2.637571 2.355955 2.152835 16 H 2.185086 1.084543 2.073859 2.301692 3.469974 17 H 1.090739 2.126254 3.373150 4.169636 4.168688 18 H 1.088695 2.168369 2.818114 3.866633 2.987286 19 H 1.095681 2.140901 3.136252 4.014085 3.750270 20 C 2.978843 2.362414 2.781032 3.075827 3.631078 21 Cl 3.716824 3.399842 3.351603 3.809226 3.478435 22 Cl 4.463376 3.395441 3.423899 3.107174 4.392015 6 7 8 9 10 6 C 0.000000 7 C 1.386920 0.000000 8 C 2.406782 1.391743 0.000000 9 C 2.773421 2.406002 1.392185 0.000000 10 C 2.408250 2.783194 2.413178 1.387823 0.000000 11 H 3.393793 3.863116 3.385424 2.134769 1.080396 12 H 3.856930 3.389000 2.149168 1.083598 2.141222 13 H 3.389625 2.151472 1.083393 2.151336 3.394196 14 H 2.142867 1.083470 2.150710 3.390284 3.866653 15 H 1.084109 2.142167 3.387538 3.857501 3.391386 16 H 4.500072 5.803794 6.261361 5.581047 4.210186 17 H 5.414842 6.433226 6.465712 5.482004 4.238319 18 H 4.273930 5.054246 4.860995 3.791066 2.660763 19 H 5.146242 6.079240 5.933837 4.784711 3.524615 20 C 4.250677 5.400678 5.973775 5.567117 4.457704 21 Cl 3.785092 4.585736 5.070003 4.859323 4.108340 22 Cl 4.599766 5.831927 6.734141 6.609682 5.551893 11 12 13 14 15 11 H 0.000000 12 H 2.450194 0.000000 13 H 4.276767 2.477859 0.000000 14 H 4.946534 4.287467 2.481327 0.000000 15 H 4.293032 4.940972 4.282889 2.462855 0.000000 16 H 3.983131 6.290265 7.340574 6.636840 4.494395 17 H 3.641655 5.877637 7.444788 7.394423 5.768243 18 H 2.055465 4.129966 5.788305 6.076159 4.900325 19 H 2.675419 5.064588 6.896324 7.119021 5.665356 20 C 4.553547 6.346882 6.969969 6.078813 4.154422 21 Cl 4.443411 5.613829 5.931002 5.179535 3.866118 22 Cl 5.838142 7.531394 7.721475 6.277156 4.072748 16 17 18 19 20 16 H 0.000000 17 H 2.435427 0.000000 18 H 3.086227 1.764226 0.000000 19 H 2.625855 1.764945 1.769598 0.000000 20 C 2.548972 2.843365 3.217479 4.013459 0.000000 21 Cl 3.994473 3.769424 3.398960 4.793344 1.765386 22 Cl 3.183432 4.392998 4.839866 5.376523 1.780432 21 22 21 Cl 0.000000 22 Cl 2.877192 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701855 2.687733 0.310191 2 6 0 -0.927801 1.669011 -0.764455 3 6 0 -0.096247 0.682233 -1.196304 4 1 0 -0.464074 0.090678 -2.029705 5 6 0 1.184147 0.230138 -0.667190 6 6 0 1.557736 -1.106351 -0.898079 7 6 0 2.759827 -1.609915 -0.423792 8 6 0 3.630158 -0.785192 0.282821 9 6 0 3.287293 0.545501 0.506157 10 6 0 2.081027 1.049099 0.039936 11 1 0 1.847710 2.091802 0.199903 12 1 0 3.968196 1.197313 1.040664 13 1 0 4.573154 -1.173367 0.648635 14 1 0 3.020898 -2.645016 -0.609037 15 1 0 0.887205 -1.751488 -1.454386 16 1 0 -1.798887 1.851231 -1.384325 17 1 0 -1.648817 2.911745 0.802932 18 1 0 0.003915 2.355012 1.069429 19 1 0 -0.324099 3.620408 -0.123324 20 6 0 -2.266091 0.157199 0.462087 21 17 0 -1.266404 -0.753151 1.597197 22 17 0 -3.034441 -0.991852 -0.660080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0904575 0.4377414 0.3924401 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 827.8699184537 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.57D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999744 0.020537 -0.001692 -0.009391 Ang= 2.60 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52613503 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548613 0.001086549 0.000364424 2 6 0.002012275 -0.002022646 0.000262099 3 6 -0.000739746 -0.001228341 -0.001421123 4 1 -0.000268884 0.001003884 0.000083401 5 6 -0.000284534 0.000415225 0.000235230 6 6 -0.000005461 -0.000533212 -0.000185973 7 6 0.000189636 0.000150793 -0.000149470 8 6 -0.000007060 0.000058463 0.000302689 9 6 -0.000261119 -0.000095503 -0.000088629 10 6 0.000651559 0.000154485 -0.000261355 11 1 0.000905642 -0.000440133 0.000299655 12 1 0.000021194 -0.000018870 0.000004837 13 1 0.000001179 -0.000002492 0.000009463 14 1 0.000001822 0.000010671 -0.000016619 15 1 -0.000037076 -0.000003724 -0.000050340 16 1 -0.000265439 0.000689919 0.000058860 17 1 -0.000308328 -0.000552942 -0.000315341 18 1 -0.000930644 0.000369312 0.000168509 19 1 0.000405226 -0.000018976 0.000091657 20 6 -0.000636852 0.000677178 0.000042498 21 17 0.000134482 0.000160528 0.000188178 22 17 -0.000029260 0.000139833 0.000377353 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022646 RMS 0.000562229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003329039 RMS 0.000635037 Search for a saddle point. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02738 -0.00389 0.00441 0.00737 0.01364 Eigenvalues --- 0.01591 0.01656 0.01714 0.01975 0.02233 Eigenvalues --- 0.02337 0.02522 0.02614 0.02716 0.02757 Eigenvalues --- 0.02792 0.03203 0.04445 0.04517 0.06402 Eigenvalues --- 0.06708 0.08395 0.09659 0.10959 0.11220 Eigenvalues --- 0.11637 0.11873 0.12139 0.12404 0.12641 Eigenvalues --- 0.12916 0.14415 0.15248 0.16284 0.17091 Eigenvalues --- 0.18287 0.19322 0.19578 0.20375 0.21915 Eigenvalues --- 0.27601 0.30037 0.31683 0.32308 0.32920 Eigenvalues --- 0.33760 0.34567 0.35290 0.35442 0.35475 Eigenvalues --- 0.35587 0.35729 0.35815 0.36631 0.39262 Eigenvalues --- 0.41029 0.44377 0.45424 0.48978 0.50534 Eigenvectors required to have negative eigenvalues: R7 D8 D2 D5 D11 1 0.88282 -0.17124 -0.16996 -0.16423 -0.14332 A9 D12 A12 D23 D22 1 -0.12150 0.11722 -0.10646 0.10573 0.09818 RFO step: Lambda0=7.032875015D-05 Lambda=-4.03774596D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10678034 RMS(Int)= 0.01284151 Iteration 2 RMS(Cart)= 0.01692012 RMS(Int)= 0.00032273 Iteration 3 RMS(Cart)= 0.00033044 RMS(Int)= 0.00006975 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00006975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83062 -0.00002 0.00000 0.00339 0.00339 2.83401 R2 2.06120 0.00012 0.00000 -0.00108 -0.00108 2.06012 R3 2.05734 -0.00045 0.00000 0.00037 0.00037 2.05770 R4 2.07054 0.00001 0.00000 0.00005 0.00005 2.07058 R5 2.57149 -0.00065 0.00000 0.00298 0.00298 2.57447 R6 2.04949 -0.00009 0.00000 -0.00106 -0.00106 2.04843 R7 4.46431 0.00126 0.00000 -0.16108 -0.16108 4.30323 R8 2.05259 -0.00022 0.00000 -0.00166 -0.00166 2.05092 R9 2.75392 0.00097 0.00000 -0.00602 -0.00602 2.74790 R10 2.65846 -0.00011 0.00000 0.00133 0.00134 2.65980 R11 2.65580 0.00075 0.00000 0.00645 0.00646 2.66226 R12 2.62090 0.00010 0.00000 -0.00004 -0.00004 2.62086 R13 2.04867 -0.00003 0.00000 -0.00031 -0.00031 2.04836 R14 2.63001 -0.00040 0.00000 -0.00226 -0.00227 2.62774 R15 2.04746 -0.00001 0.00000 -0.00018 -0.00018 2.04728 R16 2.63085 0.00001 0.00000 0.00203 0.00203 2.63288 R17 2.04732 -0.00000 0.00000 -0.00007 -0.00007 2.04725 R18 2.62261 -0.00012 0.00000 -0.00279 -0.00279 2.61981 R19 2.04770 0.00000 0.00000 -0.00002 -0.00002 2.04768 R20 2.04165 -0.00052 0.00000 -0.00182 -0.00182 2.03984 R21 3.33610 0.00020 0.00000 0.00899 0.00899 3.34508 R22 3.36453 0.00035 0.00000 0.01047 0.01047 3.37500 A1 1.91009 0.00013 0.00000 0.00701 0.00701 1.91710 A2 1.97172 0.00027 0.00000 -0.00562 -0.00562 1.96610 A3 1.92524 -0.00023 0.00000 0.00025 0.00024 1.92548 A4 1.88656 -0.00022 0.00000 -0.00241 -0.00240 1.88416 A5 1.87889 -0.00009 0.00000 -0.00029 -0.00030 1.87859 A6 1.88869 0.00011 0.00000 0.00115 0.00115 1.88984 A7 2.25066 0.00137 0.00000 0.00931 0.00902 2.25968 A8 2.00087 -0.00066 0.00000 -0.00506 -0.00523 1.99563 A9 1.71954 -0.00059 0.00000 0.00520 0.00502 1.72456 A10 2.01670 -0.00061 0.00000 -0.01090 -0.01114 2.00555 A11 1.61770 0.00004 0.00000 0.01969 0.01959 1.63729 A12 1.52004 -0.00010 0.00000 0.00861 0.00875 1.52879 A13 2.01694 -0.00176 0.00000 -0.01947 -0.01966 1.99728 A14 2.27397 0.00333 0.00000 0.03117 0.03097 2.30494 A15 1.99013 -0.00159 0.00000 -0.01406 -0.01426 1.97587 A16 2.05833 -0.00155 0.00000 -0.01369 -0.01372 2.04461 A17 2.16833 0.00220 0.00000 0.01938 0.01934 2.18767 A18 2.05637 -0.00065 0.00000 -0.00592 -0.00593 2.05044 A19 2.11645 0.00046 0.00000 0.00497 0.00496 2.12142 A20 2.07752 -0.00029 0.00000 -0.00371 -0.00372 2.07380 A21 2.08921 -0.00018 0.00000 -0.00129 -0.00130 2.08791 A22 2.09496 0.00001 0.00000 -0.00105 -0.00105 2.09390 A23 2.09122 0.00001 0.00000 0.00020 0.00020 2.09143 A24 2.09700 -0.00002 0.00000 0.00085 0.00085 2.09785 A25 2.08730 -0.00011 0.00000 -0.00119 -0.00120 2.08611 A26 2.09836 0.00004 0.00000 0.00098 0.00098 2.09934 A27 2.09748 0.00006 0.00000 0.00018 0.00018 2.09766 A28 2.10251 0.00015 0.00000 0.00235 0.00235 2.10486 A29 2.09363 -0.00009 0.00000 -0.00124 -0.00124 2.09238 A30 2.08702 -0.00006 0.00000 -0.00112 -0.00112 2.08590 A31 2.10861 0.00014 0.00000 0.00069 0.00068 2.10929 A32 2.09333 0.00039 0.00000 0.00689 0.00687 2.10020 A33 2.08079 -0.00054 0.00000 -0.00793 -0.00795 2.07284 A34 1.92095 0.00013 0.00000 0.00930 0.00924 1.93019 A35 1.90736 0.00040 0.00000 0.01184 0.01178 1.91914 A36 1.89319 -0.00036 0.00000 -0.00235 -0.00246 1.89073 D1 -2.56208 -0.00030 0.00000 -0.25600 -0.25602 -2.81809 D2 0.77493 -0.00081 0.00000 -0.21158 -0.21156 0.56337 D3 -0.80816 -0.00032 0.00000 -0.22276 -0.22274 -1.03089 D4 -0.45925 -0.00030 0.00000 -0.25785 -0.25788 -0.71714 D5 2.87776 -0.00081 0.00000 -0.21344 -0.21343 2.66433 D6 1.29467 -0.00033 0.00000 -0.22461 -0.22461 1.07006 D7 1.65706 -0.00013 0.00000 -0.26007 -0.26010 1.39696 D8 -1.28912 -0.00064 0.00000 -0.21566 -0.21564 -1.50476 D9 -2.87221 -0.00016 0.00000 -0.22683 -0.22682 -3.09903 D10 -3.09186 -0.00118 0.00000 -0.01814 -0.01810 -3.10996 D11 0.12508 -0.00074 0.00000 0.02425 0.02424 0.14932 D12 -0.14715 -0.00067 0.00000 -0.06232 -0.06220 -0.20935 D13 3.06978 -0.00023 0.00000 -0.01993 -0.01986 3.04992 D14 1.38978 -0.00078 0.00000 -0.04373 -0.04382 1.34596 D15 -1.67647 -0.00034 0.00000 -0.00134 -0.00148 -1.67795 D16 -1.30184 -0.00075 0.00000 0.00482 0.00481 -1.29703 D17 2.90405 -0.00064 0.00000 -0.00515 -0.00522 2.89883 D18 0.96793 0.00056 0.00000 0.02000 0.02003 0.98796 D19 -1.10936 0.00067 0.00000 0.01003 0.01000 -1.09937 D20 2.98313 -0.00006 0.00000 0.00866 0.00874 2.99187 D21 0.90583 0.00005 0.00000 -0.00131 -0.00130 0.90454 D22 2.67001 -0.00070 0.00000 0.09534 0.09533 2.76535 D23 -0.49117 -0.00105 0.00000 0.08088 0.08082 -0.41035 D24 -0.39717 -0.00025 0.00000 0.13744 0.13749 -0.25967 D25 2.72484 -0.00060 0.00000 0.12298 0.12298 2.84782 D26 -3.13956 -0.00001 0.00000 -0.00436 -0.00422 3.13941 D27 -0.00256 -0.00015 0.00000 -0.01156 -0.01143 -0.01399 D28 0.02035 0.00029 0.00000 0.00886 0.00882 0.02917 D29 -3.12584 0.00015 0.00000 0.00166 0.00161 -3.12423 D30 -3.13493 0.00013 0.00000 0.00550 0.00563 -3.12930 D31 -0.02584 -0.00021 0.00000 -0.00698 -0.00693 -0.03277 D32 -0.01291 -0.00024 0.00000 -0.00903 -0.00901 -0.02192 D33 3.09619 -0.00057 0.00000 -0.02151 -0.02157 3.07462 D34 -0.01274 -0.00015 0.00000 -0.00305 -0.00303 -0.01577 D35 3.13388 -0.00012 0.00000 -0.00359 -0.00359 3.13028 D36 3.13348 -0.00000 0.00000 0.00420 0.00424 3.13772 D37 -0.00309 0.00003 0.00000 0.00366 0.00368 0.00059 D38 -0.00277 -0.00006 0.00000 -0.00287 -0.00288 -0.00565 D39 -3.13397 0.00006 0.00000 -0.00011 -0.00013 -3.13410 D40 3.13378 -0.00010 0.00000 -0.00233 -0.00232 3.13146 D41 0.00258 0.00002 0.00000 0.00042 0.00043 0.00301 D42 0.01011 0.00011 0.00000 0.00263 0.00261 0.01271 D43 -3.12309 0.00020 0.00000 0.00444 0.00444 -3.11865 D44 3.14131 -0.00001 0.00000 -0.00012 -0.00013 3.14118 D45 0.00811 0.00008 0.00000 0.00170 0.00170 0.00982 D46 -0.00205 0.00004 0.00000 0.00350 0.00354 0.00149 D47 -3.11138 0.00036 0.00000 0.01562 0.01563 -3.09574 D48 3.13118 -0.00004 0.00000 0.00169 0.00171 3.13289 D49 0.02185 0.00027 0.00000 0.01381 0.01380 0.03566 Item Value Threshold Converged? Maximum Force 0.003329 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.555911 0.001800 NO RMS Displacement 0.115717 0.001200 NO Predicted change in Energy=-1.789267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027543 0.174705 -0.070408 2 6 0 0.075911 -0.127714 1.394831 3 6 0 1.163769 -0.082683 2.213693 4 1 0 0.967352 -0.382611 3.238067 5 6 0 2.516301 0.411119 2.010479 6 6 0 3.259423 0.739829 3.159737 7 6 0 4.558908 1.216393 3.071880 8 6 0 5.163058 1.361321 1.827852 9 6 0 4.456251 1.018457 0.677183 10 6 0 3.154310 0.549745 0.762096 11 1 0 2.649189 0.252233 -0.144280 12 1 0 4.928786 1.108872 -0.293744 13 1 0 6.180299 1.726551 1.753759 14 1 0 5.101766 1.470803 3.974254 15 1 0 2.795154 0.625629 4.132543 16 1 0 -0.784469 -0.642721 1.806579 17 1 0 -1.068370 0.358181 -0.337778 18 1 0 0.552628 1.049470 -0.360003 19 1 0 0.321184 -0.679867 -0.660889 20 6 0 -0.809416 1.804189 2.213037 21 17 0 0.345387 3.135925 2.050828 22 17 0 -1.202565 1.609376 3.944274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499695 0.000000 3 C 2.588936 1.362350 0.000000 4 H 3.499489 2.063288 1.085302 0.000000 5 C 3.295015 2.573881 1.454125 2.129841 0.000000 6 C 4.642989 3.741961 2.441985 2.553350 1.407507 7 C 5.656378 4.971556 3.735110 3.934934 2.438705 8 C 5.652768 5.318251 4.269465 4.757516 2.818077 9 C 4.623334 4.584332 3.796552 4.549015 2.431037 10 C 3.310273 3.214940 2.543492 3.432566 1.408805 11 H 2.678873 3.022413 2.806898 3.830388 2.164691 12 H 5.048539 5.284961 4.677862 5.512819 3.408281 13 H 6.653805 6.389889 5.352611 5.816060 3.901429 14 H 6.659503 5.870936 4.584835 4.590261 3.415256 15 H 5.082888 3.931523 2.616316 2.271012 2.151030 16 H 2.182706 1.083985 2.067611 2.277211 3.470913 17 H 1.090170 2.132465 3.418598 4.180862 4.285671 18 H 1.088888 2.166210 2.877356 3.894735 3.143675 19 H 1.095706 2.142666 3.054472 3.963300 3.625602 20 C 2.912158 2.277173 2.730155 2.998280 3.611381 21 Cl 3.661631 3.339803 3.325013 3.765166 3.484116 22 Cl 4.422288 3.339407 3.384895 3.029072 4.359513 6 7 8 9 10 6 C 0.000000 7 C 1.386900 0.000000 8 C 2.404994 1.390542 0.000000 9 C 2.770037 2.405055 1.393258 0.000000 10 C 2.407460 2.784316 2.414448 1.386345 0.000000 11 H 3.395094 3.862682 3.382147 2.127763 1.079434 12 H 3.853504 3.387594 2.149367 1.083588 2.139202 13 H 3.388497 2.150956 1.083357 2.152384 3.394831 14 H 2.142892 1.083374 2.150067 3.389983 3.867673 15 H 1.083946 2.141223 3.385235 3.853968 3.390378 16 H 4.482805 5.797324 6.276122 5.612503 4.245810 17 H 5.577460 6.635401 6.672850 5.655753 4.367773 18 H 4.450976 5.277875 5.112732 4.039182 2.877079 19 H 5.024536 5.957152 5.814122 4.666210 3.400505 20 C 4.310981 5.468274 6.001246 5.541072 4.403406 21 Cl 3.932247 4.741404 5.138958 4.823876 4.029790 22 Cl 4.613128 5.840384 6.712819 6.560889 5.498312 11 12 13 14 15 11 H 0.000000 12 H 2.439822 0.000000 13 H 4.271406 2.477919 0.000000 14 H 4.945945 4.286808 2.481781 0.000000 15 H 4.295573 4.937401 4.281338 2.461673 0.000000 16 H 4.049296 6.334091 7.356917 6.619181 4.453371 17 H 3.724098 6.044117 7.667474 7.609345 5.914568 18 H 2.253373 4.377063 6.049555 6.297457 5.039001 19 H 2.560332 4.956246 6.778687 6.997421 5.549940 20 C 4.464018 6.300348 7.005218 6.176982 4.250462 21 Cl 4.294378 5.532947 6.010057 5.394010 4.078784 22 Cl 5.778764 7.470259 7.701868 6.305925 4.121281 16 17 18 19 20 16 H 0.000000 17 H 2.383417 0.000000 18 H 3.057028 1.762387 0.000000 19 H 2.704117 1.764314 1.770510 0.000000 20 C 2.480564 2.943579 3.007541 3.963363 0.000000 21 Cl 3.951506 3.926832 3.195051 4.681267 1.770142 22 Cl 3.133127 4.463123 4.681987 5.363764 1.785972 21 22 21 Cl 0.000000 22 Cl 2.882992 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840661 2.688324 0.084062 2 6 0 -0.990925 1.550451 -0.881211 3 6 0 -0.102604 0.571677 -1.211185 4 1 0 -0.457038 -0.119313 -1.969334 5 6 0 1.186411 0.197097 -0.652070 6 6 0 1.637068 -1.113309 -0.898685 7 6 0 2.853954 -1.565999 -0.411086 8 6 0 3.668354 -0.712349 0.324878 9 6 0 3.255110 0.597184 0.560512 10 6 0 2.035390 1.049352 0.081162 11 1 0 1.763634 2.081283 0.243779 12 1 0 3.894695 1.273660 1.115015 13 1 0 4.623020 -1.058560 0.702253 14 1 0 3.168826 -2.583574 -0.608812 15 1 0 1.008267 -1.782381 -1.474785 16 1 0 -1.840484 1.639855 -1.548504 17 1 0 -1.822714 3.079011 0.351282 18 1 0 -0.334811 2.394961 1.002610 19 1 0 -0.272448 3.504703 -0.375537 20 6 0 -2.267206 0.169651 0.403318 21 17 0 -1.288604 -0.579599 1.673894 22 17 0 -2.966708 -1.127584 -0.605431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0882979 0.4340584 0.3941956 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 828.0188564562 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.46D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999304 0.035189 0.004329 -0.011577 Ang= 4.27 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52614126 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000987366 -0.001127194 -0.000205642 2 6 -0.002732212 0.000067408 -0.001512062 3 6 0.001425222 0.001231560 0.001888514 4 1 0.000551206 -0.001221277 0.000105490 5 6 0.000787950 -0.000544701 -0.000820334 6 6 0.000006915 0.001132754 0.000295527 7 6 -0.000463931 -0.000058295 0.000353031 8 6 -0.000057176 -0.000183371 -0.000713790 9 6 0.000652256 0.000253914 0.000240677 10 6 -0.001439371 -0.000683469 0.000691168 11 1 -0.001537076 0.000409489 -0.000484974 12 1 -0.000030167 -0.000014313 0.000000601 13 1 -0.000017585 0.000043645 -0.000034038 14 1 -0.000000509 -0.000036508 0.000033851 15 1 0.000116937 -0.000097039 0.000112543 16 1 -0.000139140 0.000305671 0.000283007 17 1 0.000230618 0.000119019 0.000432160 18 1 0.001094216 0.000340171 -0.000131568 19 1 0.000367686 0.000297700 -0.000216018 20 6 -0.000337578 0.000064415 -0.000094417 21 17 0.000407354 -0.000062654 -0.000013468 22 17 0.000127018 -0.000236924 -0.000210257 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732212 RMS 0.000714029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006884584 RMS 0.001179135 Search for a saddle point. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02080 0.00025 0.00438 0.00765 0.01366 Eigenvalues --- 0.01575 0.01651 0.01715 0.01950 0.02233 Eigenvalues --- 0.02325 0.02501 0.02613 0.02709 0.02756 Eigenvalues --- 0.02792 0.03198 0.04446 0.04518 0.06496 Eigenvalues --- 0.06854 0.08397 0.09697 0.10960 0.11254 Eigenvalues --- 0.11649 0.11871 0.12142 0.12403 0.12653 Eigenvalues --- 0.12924 0.14421 0.15250 0.16312 0.17090 Eigenvalues --- 0.18287 0.19321 0.19578 0.20372 0.21934 Eigenvalues --- 0.27599 0.30049 0.31633 0.32269 0.32919 Eigenvalues --- 0.33753 0.34566 0.35289 0.35439 0.35475 Eigenvalues --- 0.35587 0.35729 0.35815 0.36629 0.39253 Eigenvalues --- 0.41021 0.44375 0.45424 0.48882 0.50520 Eigenvectors required to have negative eigenvalues: R7 D11 D2 D8 D5 1 -0.88436 0.17706 0.14811 0.14585 0.13949 D22 D10 D23 A12 A9 1 -0.11993 0.11833 -0.11463 0.11179 0.11140 RFO step: Lambda0=4.933826563D-06 Lambda=-5.45046117D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03590204 RMS(Int)= 0.00036769 Iteration 2 RMS(Cart)= 0.00050960 RMS(Int)= 0.00003059 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83401 -0.00014 0.00000 0.00049 0.00049 2.83450 R2 2.06012 -0.00031 0.00000 -0.00095 -0.00095 2.05917 R3 2.05770 0.00089 0.00000 0.00187 0.00187 2.05957 R4 2.07058 0.00000 0.00000 -0.00032 -0.00032 2.07026 R5 2.57447 0.00101 0.00000 0.00636 0.00636 2.58082 R6 2.04843 0.00007 0.00000 -0.00045 -0.00045 2.04798 R7 4.30323 -0.00039 0.00000 0.00101 0.00101 4.30425 R8 2.05092 0.00034 0.00000 0.00051 0.00051 2.05143 R9 2.74790 -0.00172 0.00000 -0.00233 -0.00233 2.74557 R10 2.65980 0.00015 0.00000 0.00136 0.00137 2.66117 R11 2.66226 -0.00169 0.00000 -0.00262 -0.00262 2.65964 R12 2.62086 -0.00022 0.00000 -0.00122 -0.00122 2.61964 R13 2.04836 0.00006 0.00000 0.00018 0.00018 2.04854 R14 2.62774 0.00083 0.00000 0.00203 0.00202 2.62977 R15 2.04728 0.00002 0.00000 0.00005 0.00005 2.04733 R16 2.63288 -0.00013 0.00000 -0.00152 -0.00152 2.63135 R17 2.04725 0.00000 0.00000 0.00003 0.00003 2.04728 R18 2.61981 0.00031 0.00000 0.00143 0.00144 2.62125 R19 2.04768 -0.00002 0.00000 -0.00004 -0.00004 2.04764 R20 2.03984 0.00101 0.00000 -0.00039 -0.00039 2.03944 R21 3.34508 0.00022 0.00000 0.00151 0.00151 3.34660 R22 3.37500 -0.00021 0.00000 -0.00082 -0.00082 3.37418 A1 1.91710 -0.00033 0.00000 -0.00100 -0.00100 1.91609 A2 1.96610 -0.00044 0.00000 -0.00351 -0.00351 1.96259 A3 1.92548 0.00047 0.00000 0.00459 0.00459 1.93007 A4 1.88416 0.00044 0.00000 -0.00099 -0.00099 1.88317 A5 1.87859 0.00022 0.00000 0.00502 0.00501 1.88360 A6 1.88984 -0.00033 0.00000 -0.00386 -0.00386 1.88599 A7 2.25968 -0.00308 0.00000 -0.01467 -0.01469 2.24499 A8 1.99563 0.00147 0.00000 0.00872 0.00873 2.00436 A9 1.72456 0.00078 0.00000 -0.00402 -0.00408 1.72048 A10 2.00555 0.00153 0.00000 0.00718 0.00718 2.01273 A11 1.63729 0.00011 0.00000 -0.00084 -0.00092 1.63636 A12 1.52879 -0.00022 0.00000 0.00183 0.00185 1.53064 A13 1.99728 0.00382 0.00000 0.01149 0.01137 2.00865 A14 2.30494 -0.00688 0.00000 -0.01490 -0.01503 2.28992 A15 1.97587 0.00307 0.00000 0.00620 0.00608 1.98195 A16 2.04461 0.00321 0.00000 0.00498 0.00490 2.04951 A17 2.18767 -0.00453 0.00000 -0.00665 -0.00672 2.18094 A18 2.05044 0.00133 0.00000 0.00228 0.00223 2.05267 A19 2.12142 -0.00090 0.00000 -0.00180 -0.00180 2.11962 A20 2.07380 0.00057 0.00000 0.00141 0.00140 2.07520 A21 2.08791 0.00033 0.00000 0.00046 0.00045 2.08836 A22 2.09390 -0.00007 0.00000 0.00019 0.00019 2.09409 A23 2.09143 0.00001 0.00000 0.00017 0.00017 2.09160 A24 2.09785 0.00007 0.00000 -0.00036 -0.00036 2.09749 A25 2.08611 0.00023 0.00000 0.00074 0.00073 2.08684 A26 2.09934 -0.00008 0.00000 -0.00057 -0.00057 2.09877 A27 2.09766 -0.00014 0.00000 -0.00010 -0.00010 2.09756 A28 2.10486 -0.00030 0.00000 -0.00067 -0.00066 2.10420 A29 2.09238 0.00018 0.00000 0.00061 0.00061 2.09299 A30 2.08590 0.00012 0.00000 0.00009 0.00009 2.08599 A31 2.10929 -0.00027 0.00000 -0.00043 -0.00045 2.10884 A32 2.10020 -0.00075 0.00000 -0.00225 -0.00230 2.09790 A33 2.07284 0.00104 0.00000 0.00328 0.00324 2.07608 A34 1.93019 -0.00082 0.00000 -0.00286 -0.00287 1.92731 A35 1.91914 -0.00069 0.00000 -0.00641 -0.00642 1.91271 A36 1.89073 0.00045 0.00000 0.00138 0.00136 1.89208 D1 -2.81809 0.00022 0.00000 -0.02051 -0.02052 -2.83861 D2 0.56337 0.00037 0.00000 -0.02850 -0.02850 0.53487 D3 -1.03089 0.00001 0.00000 -0.03014 -0.03012 -1.06101 D4 -0.71714 0.00026 0.00000 -0.02478 -0.02479 -0.74193 D5 2.66433 0.00041 0.00000 -0.03277 -0.03278 2.63155 D6 1.07006 0.00005 0.00000 -0.03441 -0.03439 1.03567 D7 1.39696 -0.00013 0.00000 -0.02887 -0.02889 1.36807 D8 -1.50476 0.00002 0.00000 -0.03686 -0.03687 -1.54164 D9 -3.09903 -0.00034 0.00000 -0.03850 -0.03848 -3.13751 D10 -3.10996 0.00093 0.00000 0.02689 0.02692 -3.08304 D11 0.14932 0.00050 0.00000 -0.00593 -0.00594 0.14338 D12 -0.20935 0.00076 0.00000 0.03507 0.03509 -0.17427 D13 3.04992 0.00033 0.00000 0.00225 0.00224 3.05216 D14 1.34596 0.00067 0.00000 0.03713 0.03713 1.38309 D15 -1.67795 0.00023 0.00000 0.00431 0.00428 -1.67367 D16 -1.29703 0.00121 0.00000 -0.00249 -0.00248 -1.29951 D17 2.89883 0.00160 0.00000 0.00171 0.00170 2.90053 D18 0.98796 -0.00178 0.00000 -0.01880 -0.01880 0.96916 D19 -1.09937 -0.00139 0.00000 -0.01461 -0.01462 -1.11399 D20 2.99187 -0.00027 0.00000 -0.01149 -0.01149 2.98038 D21 0.90454 0.00012 0.00000 -0.00730 -0.00731 0.89723 D22 2.76535 0.00034 0.00000 0.01978 0.01977 2.78512 D23 -0.41035 0.00090 0.00000 0.04145 0.04141 -0.36893 D24 -0.25967 -0.00014 0.00000 -0.01302 -0.01299 -0.27266 D25 2.84782 0.00042 0.00000 0.00865 0.00865 2.85647 D26 3.13941 0.00007 0.00000 0.00729 0.00737 -3.13641 D27 -0.01399 0.00026 0.00000 0.01419 0.01425 0.00026 D28 0.02917 -0.00032 0.00000 -0.01244 -0.01246 0.01671 D29 -3.12423 -0.00013 0.00000 -0.00555 -0.00558 -3.12981 D30 -3.12930 -0.00029 0.00000 -0.00880 -0.00873 -3.13804 D31 -0.03277 0.00015 0.00000 0.00707 0.00710 -0.02566 D32 -0.02192 0.00031 0.00000 0.01298 0.01299 -0.00893 D33 3.07462 0.00074 0.00000 0.02885 0.02882 3.10345 D34 -0.01577 0.00013 0.00000 0.00363 0.00364 -0.01214 D35 3.13028 0.00015 0.00000 0.00367 0.00367 3.13396 D36 3.13772 -0.00006 0.00000 -0.00333 -0.00331 3.13441 D37 0.00059 -0.00005 0.00000 -0.00328 -0.00327 -0.00268 D38 -0.00565 0.00012 0.00000 0.00504 0.00504 -0.00062 D39 -3.13410 -0.00005 0.00000 -0.00061 -0.00062 -3.13472 D40 3.13146 0.00010 0.00000 0.00500 0.00500 3.13646 D41 0.00301 -0.00007 0.00000 -0.00066 -0.00065 0.00235 D42 0.01271 -0.00012 0.00000 -0.00443 -0.00444 0.00828 D43 -3.11865 -0.00025 0.00000 -0.00837 -0.00837 -3.12702 D44 3.14118 0.00005 0.00000 0.00122 0.00121 -3.14080 D45 0.00982 -0.00008 0.00000 -0.00273 -0.00272 0.00709 D46 0.00149 -0.00010 0.00000 -0.00484 -0.00482 -0.00333 D47 -3.09574 -0.00049 0.00000 -0.02033 -0.02032 -3.11607 D48 3.13289 0.00002 0.00000 -0.00090 -0.00090 3.13199 D49 0.03566 -0.00036 0.00000 -0.01639 -0.01640 0.01926 Item Value Threshold Converged? Maximum Force 0.006885 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.144945 0.001800 NO RMS Displacement 0.036004 0.001200 NO Predicted change in Energy=-2.751185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012418 0.166324 -0.063265 2 6 0 0.074353 -0.131720 1.405474 3 6 0 1.154361 -0.085076 2.240089 4 1 0 0.961399 -0.400950 3.260604 5 6 0 2.506750 0.402108 2.028909 6 6 0 3.265452 0.725336 3.170404 7 6 0 4.562555 1.202989 3.065192 8 6 0 5.146828 1.358585 1.811796 9 6 0 4.420620 1.031052 0.669751 10 6 0 3.119415 0.561489 0.771900 11 1 0 2.588771 0.292859 -0.128647 12 1 0 4.874668 1.137144 -0.308360 13 1 0 6.162461 1.725494 1.724814 14 1 0 5.120233 1.450285 3.960512 15 1 0 2.817885 0.599871 4.149732 16 1 0 -0.799358 -0.632742 1.805615 17 1 0 -1.021830 0.334790 -0.362129 18 1 0 0.587457 1.052056 -0.332782 19 1 0 0.397886 -0.678633 -0.644348 20 6 0 -0.801493 1.820815 2.185511 21 17 0 0.383785 3.129215 2.046070 22 17 0 -1.237306 1.635914 3.907148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499953 0.000000 3 C 2.583152 1.365714 0.000000 4 H 3.502923 2.073848 1.085570 0.000000 5 C 3.264120 2.567138 1.452894 2.133092 0.000000 6 C 4.620751 3.746016 2.445192 2.566187 1.408231 7 C 5.618333 4.967904 3.735732 3.947040 2.437545 8 C 5.594596 5.302463 4.267012 4.765797 2.816381 9 C 4.551628 4.558878 3.792117 4.552951 2.430181 10 C 3.241464 3.186591 2.536743 3.431759 1.407421 11 H 2.580287 2.975919 2.794866 3.823184 2.161877 12 H 4.964276 5.252644 4.672162 5.515153 3.407366 13 H 6.591757 6.373090 5.350209 5.825071 3.899750 14 H 6.627904 5.872978 4.587519 4.605740 3.414683 15 H 5.080152 3.948815 2.623586 2.288827 2.152627 16 H 2.188653 1.083747 2.075023 2.295863 3.471473 17 H 1.089665 2.131588 3.418133 4.195082 4.262918 18 H 1.089876 2.164749 2.869515 3.894032 3.111865 19 H 1.095534 2.146056 3.040483 3.955162 3.572340 20 C 2.908055 2.277709 2.731440 3.033127 3.603016 21 Cl 3.655944 3.337635 3.311056 3.777670 3.456064 22 Cl 4.414259 3.332169 3.385404 3.066128 4.366693 6 7 8 9 10 6 C 0.000000 7 C 1.386253 0.000000 8 C 2.405492 1.391613 0.000000 9 C 2.771486 2.405794 1.392452 0.000000 10 C 2.408524 2.784486 2.413949 1.387104 0.000000 11 H 3.395389 3.863259 3.383009 2.130268 1.079227 12 H 3.854991 3.388600 2.148993 1.083567 2.139919 13 H 3.388614 2.151587 1.083373 2.151608 3.394566 14 H 2.142437 1.083401 2.150836 3.390327 3.867877 15 H 1.084040 2.140993 3.386084 3.855508 3.391480 16 H 4.497745 5.805734 6.270770 5.595228 4.225108 17 H 5.568851 6.609512 6.620155 5.582994 4.299689 18 H 4.421619 5.231674 5.047875 3.962153 2.805671 19 H 4.974575 5.886056 5.721482 4.564239 3.309137 20 C 4.325521 5.470700 5.977947 5.494700 4.354047 21 Cl 3.917494 4.712862 5.086904 4.753165 3.962372 22 Cl 4.652609 5.876623 6.724922 6.546657 5.474046 11 12 13 14 15 11 H 0.000000 12 H 2.443448 0.000000 13 H 4.273058 2.477573 0.000000 14 H 4.946631 4.287381 2.482000 0.000000 15 H 4.295495 4.938988 4.281757 2.461669 0.000000 16 H 4.009679 6.308404 7.350832 6.635069 4.483153 17 H 3.618385 5.951079 7.609430 7.593056 5.930478 18 H 2.150188 4.288124 5.980626 6.255959 5.027147 19 H 2.451474 4.842676 6.680051 6.930916 5.520341 20 C 4.379939 6.237436 6.979827 6.193123 4.295202 21 Cl 4.199556 5.447909 5.955395 5.377531 4.092409 22 Cl 5.721040 7.441471 7.715384 6.360473 4.192470 16 17 18 19 20 16 H 0.000000 17 H 2.384266 0.000000 18 H 3.055249 1.762140 0.000000 19 H 2.727236 1.766993 1.768698 0.000000 20 C 2.482794 2.957582 2.976907 3.961547 0.000000 21 Cl 3.950944 3.947656 3.164650 4.662429 1.770943 22 Cl 3.123305 4.468342 4.652704 5.361631 1.785540 21 22 21 Cl 0.000000 22 Cl 2.884700 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802591 2.671733 0.090891 2 6 0 -0.992185 1.546842 -0.883036 3 6 0 -0.113731 0.559048 -1.226191 4 1 0 -0.460248 -0.115698 -2.002790 5 6 0 1.176804 0.190277 -0.669927 6 6 0 1.645953 -1.112270 -0.927580 7 6 0 2.863174 -1.553669 -0.432367 8 6 0 3.656969 -0.698234 0.325728 9 6 0 3.220065 0.599108 0.580562 10 6 0 1.998387 1.040291 0.093820 11 1 0 1.696042 2.058210 0.286592 12 1 0 3.839707 1.274299 1.158729 13 1 0 4.611904 -1.036608 0.709525 14 1 0 3.195643 -2.563537 -0.640666 15 1 0 1.034939 -1.780950 -1.523123 16 1 0 -1.853140 1.647980 -1.533447 17 1 0 -1.770721 3.091926 0.362061 18 1 0 -0.308598 2.349800 1.007494 19 1 0 -0.201431 3.471074 -0.356161 20 6 0 -2.256020 0.175094 0.424246 21 17 0 -1.251044 -0.600111 1.659284 22 17 0 -2.993959 -1.100232 -0.584289 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0982365 0.4357780 0.3968673 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.6023191839 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.002995 -0.001937 0.000558 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52640255 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030912 -0.000192325 -0.000163107 2 6 0.000578084 0.001290612 0.000637824 3 6 -0.000561587 -0.001195838 -0.000713368 4 1 -0.000198030 0.000126358 0.000056483 5 6 -0.000076741 0.000860671 0.000199107 6 6 -0.000013503 -0.000093829 -0.000020686 7 6 0.000068263 -0.000060668 -0.000029938 8 6 -0.000038124 0.000025093 0.000046146 9 6 0.000005229 -0.000021346 -0.000027023 10 6 -0.000083916 -0.000046102 0.000038718 11 1 -0.000114190 -0.000211236 -0.000135252 12 1 -0.000004247 0.000013893 0.000000850 13 1 -0.000002991 0.000002705 0.000000102 14 1 0.000004615 -0.000001762 -0.000000779 15 1 -0.000020475 0.000032781 -0.000004993 16 1 0.000137164 -0.000148290 0.000080410 17 1 -0.000011515 -0.000074991 -0.000018428 18 1 0.000107486 -0.000024429 0.000062144 19 1 -0.000031234 -0.000007308 -0.000036237 20 6 0.000185179 -0.000361633 0.000053296 21 17 0.000012375 0.000088945 0.000037133 22 17 0.000027246 -0.000001301 -0.000062403 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290612 RMS 0.000299908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001197910 RMS 0.000176711 Search for a saddle point. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02067 0.00042 0.00427 0.00724 0.01373 Eigenvalues --- 0.01602 0.01653 0.01716 0.02004 0.02233 Eigenvalues --- 0.02366 0.02559 0.02618 0.02713 0.02755 Eigenvalues --- 0.02797 0.03186 0.04447 0.04520 0.06517 Eigenvalues --- 0.06876 0.08500 0.09715 0.10961 0.11258 Eigenvalues --- 0.11648 0.11873 0.12142 0.12404 0.12649 Eigenvalues --- 0.12920 0.14417 0.15249 0.16327 0.17095 Eigenvalues --- 0.18277 0.19324 0.19578 0.20373 0.21931 Eigenvalues --- 0.27597 0.30092 0.31679 0.32250 0.32921 Eigenvalues --- 0.33755 0.34568 0.35292 0.35438 0.35475 Eigenvalues --- 0.35588 0.35730 0.35815 0.36668 0.39251 Eigenvalues --- 0.41020 0.44377 0.45423 0.48817 0.50513 Eigenvectors required to have negative eigenvalues: R7 D11 D10 D2 A9 1 -0.89163 0.18008 0.13260 0.11312 0.11263 A12 D8 D5 D22 D4 1 0.11007 0.10858 0.10339 -0.09574 -0.09270 RFO step: Lambda0=6.886349052D-06 Lambda=-2.70797597D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03017566 RMS(Int)= 0.00031362 Iteration 2 RMS(Cart)= 0.00042675 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83450 0.00009 0.00000 -0.00053 -0.00053 2.83397 R2 2.05917 0.00000 0.00000 0.00028 0.00028 2.05945 R3 2.05957 0.00002 0.00000 -0.00017 -0.00017 2.05940 R4 2.07026 0.00001 0.00000 0.00006 0.00006 2.07032 R5 2.58082 -0.00120 0.00000 -0.00193 -0.00193 2.57889 R6 2.04798 -0.00001 0.00000 0.00026 0.00026 2.04824 R7 4.30425 -0.00031 0.00000 0.02239 0.02239 4.32663 R8 2.05143 0.00005 0.00000 0.00015 0.00015 2.05158 R9 2.74557 -0.00010 0.00000 0.00139 0.00139 2.74696 R10 2.66117 -0.00008 0.00000 -0.00057 -0.00058 2.66060 R11 2.65964 -0.00007 0.00000 -0.00046 -0.00046 2.65918 R12 2.61964 0.00003 0.00000 0.00033 0.00033 2.61997 R13 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R14 2.62977 0.00001 0.00000 -0.00012 -0.00012 2.62965 R15 2.04733 0.00000 0.00000 0.00002 0.00002 2.04735 R16 2.63135 0.00005 0.00000 0.00008 0.00008 2.63143 R17 2.04728 -0.00000 0.00000 0.00001 0.00001 2.04729 R18 2.62125 -0.00001 0.00000 0.00009 0.00009 2.62133 R19 2.04764 -0.00000 0.00000 0.00001 0.00001 2.04766 R20 2.03944 0.00022 0.00000 0.00043 0.00043 2.03987 R21 3.34660 0.00007 0.00000 -0.00206 -0.00206 3.34453 R22 3.37418 -0.00007 0.00000 -0.00128 -0.00128 3.37290 A1 1.91609 0.00003 0.00000 -0.00055 -0.00055 1.91554 A2 1.96259 -0.00012 0.00000 0.00055 0.00055 1.96313 A3 1.93007 0.00005 0.00000 -0.00047 -0.00047 1.92959 A4 1.88317 0.00009 0.00000 0.00101 0.00101 1.88418 A5 1.88360 -0.00005 0.00000 -0.00094 -0.00095 1.88265 A6 1.88599 0.00001 0.00000 0.00039 0.00039 1.88638 A7 2.24499 -0.00000 0.00000 0.00078 0.00077 2.24576 A8 2.00436 0.00006 0.00000 -0.00040 -0.00040 2.00396 A9 1.72048 0.00036 0.00000 -0.00029 -0.00029 1.72019 A10 2.01273 -0.00008 0.00000 0.00078 0.00078 2.01351 A11 1.63636 -0.00026 0.00000 -0.00356 -0.00356 1.63281 A12 1.53064 -0.00001 0.00000 -0.00134 -0.00134 1.52930 A13 2.00865 0.00014 0.00000 0.00107 0.00107 2.00971 A14 2.28992 -0.00060 0.00000 -0.00283 -0.00283 2.28708 A15 1.98195 0.00045 0.00000 0.00138 0.00137 1.98332 A16 2.04951 0.00037 0.00000 0.00144 0.00144 2.05095 A17 2.18094 -0.00054 0.00000 -0.00205 -0.00205 2.17890 A18 2.05267 0.00017 0.00000 0.00058 0.00058 2.05325 A19 2.11962 -0.00010 0.00000 -0.00049 -0.00049 2.11913 A20 2.07520 0.00004 0.00000 0.00031 0.00031 2.07551 A21 2.08836 0.00006 0.00000 0.00018 0.00018 2.08854 A22 2.09409 -0.00001 0.00000 0.00011 0.00011 2.09420 A23 2.09160 0.00001 0.00000 -0.00005 -0.00005 2.09154 A24 2.09749 0.00000 0.00000 -0.00006 -0.00006 2.09743 A25 2.08684 0.00004 0.00000 0.00010 0.00010 2.08693 A26 2.09877 -0.00002 0.00000 -0.00006 -0.00006 2.09871 A27 2.09756 -0.00002 0.00000 -0.00005 -0.00005 2.09751 A28 2.10420 -0.00004 0.00000 -0.00028 -0.00028 2.10391 A29 2.09299 0.00002 0.00000 0.00005 0.00005 2.09303 A30 2.08599 0.00002 0.00000 0.00023 0.00023 2.08622 A31 2.10884 -0.00007 0.00000 -0.00005 -0.00005 2.10879 A32 2.09790 -0.00004 0.00000 -0.00071 -0.00071 2.09719 A33 2.07608 0.00011 0.00000 0.00070 0.00070 2.07677 A34 1.92731 0.00018 0.00000 0.00003 0.00003 1.92734 A35 1.91271 -0.00007 0.00000 -0.00115 -0.00115 1.91156 A36 1.89208 -0.00006 0.00000 0.00019 0.00019 1.89228 D1 -2.83861 -0.00004 0.00000 0.03918 0.03918 -2.79943 D2 0.53487 0.00009 0.00000 0.03280 0.03280 0.56767 D3 -1.06101 -0.00008 0.00000 0.03449 0.03449 -1.02652 D4 -0.74193 0.00001 0.00000 0.04044 0.04044 -0.70149 D5 2.63155 0.00014 0.00000 0.03406 0.03406 2.66561 D6 1.03567 -0.00003 0.00000 0.03575 0.03575 1.07143 D7 1.36807 -0.00003 0.00000 0.04099 0.04098 1.40905 D8 -1.54164 0.00011 0.00000 0.03461 0.03461 -1.50703 D9 -3.13751 -0.00007 0.00000 0.03630 0.03630 -3.10122 D10 -3.08304 0.00002 0.00000 -0.00623 -0.00623 -3.08927 D11 0.14338 0.00025 0.00000 -0.00031 -0.00031 0.14307 D12 -0.17427 -0.00010 0.00000 0.00005 0.00005 -0.17422 D13 3.05216 0.00013 0.00000 0.00596 0.00597 3.05813 D14 1.38309 -0.00023 0.00000 -0.00307 -0.00307 1.38002 D15 -1.67367 -0.00000 0.00000 0.00285 0.00285 -1.67082 D16 -1.29951 0.00002 0.00000 -0.00155 -0.00155 -1.30106 D17 2.90053 0.00001 0.00000 -0.00108 -0.00109 2.89944 D18 0.96916 0.00002 0.00000 -0.00170 -0.00170 0.96746 D19 -1.11399 0.00002 0.00000 -0.00124 -0.00124 -1.11522 D20 2.98038 -0.00006 0.00000 -0.00094 -0.00094 2.97944 D21 0.89723 -0.00006 0.00000 -0.00048 -0.00047 0.89676 D22 2.78512 -0.00016 0.00000 -0.03641 -0.03641 2.74871 D23 -0.36893 -0.00026 0.00000 -0.03909 -0.03909 -0.40803 D24 -0.27266 0.00008 0.00000 -0.03055 -0.03055 -0.30321 D25 2.85647 -0.00003 0.00000 -0.03324 -0.03324 2.82323 D26 -3.13641 -0.00006 0.00000 0.00031 0.00031 -3.13611 D27 0.00026 -0.00007 0.00000 -0.00049 -0.00049 -0.00023 D28 0.01671 0.00004 0.00000 0.00281 0.00281 0.01952 D29 -3.12981 0.00003 0.00000 0.00202 0.00202 -3.12779 D30 -3.13804 0.00005 0.00000 0.00057 0.00057 -3.13747 D31 -0.02566 -0.00001 0.00000 -0.00204 -0.00204 -0.02771 D32 -0.00893 -0.00005 0.00000 -0.00212 -0.00212 -0.01105 D33 3.10345 -0.00011 0.00000 -0.00472 -0.00472 3.09872 D34 -0.01214 0.00001 0.00000 -0.00148 -0.00148 -0.01362 D35 3.13396 -0.00001 0.00000 -0.00099 -0.00099 3.13297 D36 3.13441 0.00002 0.00000 -0.00068 -0.00068 3.13373 D37 -0.00268 0.00000 0.00000 -0.00019 -0.00019 -0.00286 D38 -0.00062 -0.00003 0.00000 -0.00061 -0.00061 -0.00123 D39 -3.13472 -0.00001 0.00000 0.00049 0.00049 -3.13423 D40 3.13646 -0.00002 0.00000 -0.00111 -0.00111 3.13535 D41 0.00235 0.00001 0.00000 -0.00001 -0.00001 0.00235 D42 0.00828 0.00002 0.00000 0.00129 0.00129 0.00957 D43 -3.12702 0.00004 0.00000 0.00205 0.00205 -3.12497 D44 -3.14080 -0.00000 0.00000 0.00019 0.00019 -3.14060 D45 0.00709 0.00001 0.00000 0.00095 0.00095 0.00804 D46 -0.00333 0.00002 0.00000 0.00011 0.00011 -0.00323 D47 -3.11607 0.00008 0.00000 0.00271 0.00271 -3.11336 D48 3.13199 0.00001 0.00000 -0.00065 -0.00065 3.13134 D49 0.01926 0.00007 0.00000 0.00195 0.00195 0.02121 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.113748 0.001800 NO RMS Displacement 0.030209 0.001200 NO Predicted change in Energy=-1.033391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013581 0.185060 -0.067037 2 6 0 0.076998 -0.135174 1.396670 3 6 0 1.156015 -0.099501 2.231435 4 1 0 0.963173 -0.425494 3.248871 5 6 0 2.507359 0.394305 2.023920 6 6 0 3.253596 0.746045 3.164826 7 6 0 4.547898 1.231883 3.060309 8 6 0 5.141758 1.365451 1.808951 9 6 0 4.428457 1.007118 0.667969 10 6 0 3.129857 0.530082 0.769244 11 1 0 2.609419 0.234794 -0.129183 12 1 0 4.890847 1.094230 -0.308114 13 1 0 6.155339 1.738214 1.722886 14 1 0 5.096023 1.502295 3.954855 15 1 0 2.798713 0.637235 4.142777 16 1 0 -0.798398 -0.638452 1.790621 17 1 0 -1.016651 0.394982 -0.353833 18 1 0 0.618976 1.052078 -0.330495 19 1 0 0.361480 -0.666200 -0.662508 20 6 0 -0.797043 1.818015 2.211021 21 17 0 0.391629 3.123841 2.091641 22 17 0 -1.231715 1.606398 3.929163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499670 0.000000 3 C 2.582462 1.364692 0.000000 4 H 3.502821 2.073703 1.085650 0.000000 5 C 3.261106 2.565238 1.453629 2.134734 0.000000 6 C 4.610569 3.740815 2.446632 2.574025 1.407927 7 C 5.606796 4.962408 3.736908 3.953822 2.437096 8 C 5.586667 5.298457 4.267402 4.768797 2.815918 9 C 4.550511 4.557525 3.791821 4.552102 2.429971 10 C 3.244931 3.186875 2.535829 3.428731 1.407178 11 H 2.597058 2.979641 2.792249 3.815411 2.161415 12 H 4.967135 5.252701 4.671538 5.512561 3.407241 13 H 6.583107 6.368848 5.350612 5.828280 3.899290 14 H 6.613769 5.866535 4.589073 4.614676 3.414284 15 H 5.067935 3.942772 2.625731 2.301666 2.152547 16 H 2.188236 1.083884 2.074734 2.296733 3.471174 17 H 1.089815 2.131055 3.413005 4.191940 4.251159 18 H 1.089785 2.164810 2.859726 3.887615 3.089001 19 H 1.095565 2.145491 3.054070 3.964702 3.598105 20 C 2.917740 2.289555 2.737101 3.034606 3.602920 21 Cl 3.665957 3.347111 3.315684 3.776722 3.454166 22 Cl 4.420472 3.340556 3.390225 3.067395 4.368042 6 7 8 9 10 6 C 0.000000 7 C 1.386428 0.000000 8 C 2.405664 1.391548 0.000000 9 C 2.771778 2.405842 1.392494 0.000000 10 C 2.408478 2.784304 2.413831 1.387150 0.000000 11 H 3.395120 3.863257 3.383414 2.130924 1.079454 12 H 3.855274 3.388633 2.149065 1.083573 2.140105 13 H 3.388761 2.151496 1.083377 2.151620 3.394489 14 H 2.142568 1.083410 2.150750 3.390349 3.867703 15 H 1.084042 2.141260 3.386282 3.855798 3.391440 16 H 4.497102 5.804580 6.269084 5.593592 4.223727 17 H 5.544296 6.581867 6.598897 5.573867 4.298032 18 H 4.387727 5.192910 5.013082 3.938413 2.790417 19 H 5.000726 5.915081 5.752110 4.594613 3.338400 20 C 4.297272 5.443642 5.969575 5.508577 4.376990 21 Cl 3.872531 4.668233 5.073024 4.775284 3.996775 22 Cl 4.630597 5.856543 6.721198 6.559883 5.492435 11 12 13 14 15 11 H 0.000000 12 H 2.444496 0.000000 13 H 4.273638 2.477623 0.000000 14 H 4.946628 4.287368 2.481833 0.000000 15 H 4.295048 4.939262 4.281935 2.461966 0.000000 16 H 4.007671 6.306694 7.348986 6.634072 4.483216 17 H 3.636551 5.948913 7.586466 7.560140 5.902134 18 H 2.161097 4.272138 5.944617 6.213765 4.993347 19 H 2.479809 4.872358 6.711193 6.959764 5.543448 20 C 4.425735 6.262747 6.969954 6.153768 4.249163 21 Cl 4.265822 5.488270 5.939385 5.313408 4.022987 22 Cl 5.753761 7.463417 7.710615 6.328646 4.150814 16 17 18 19 20 16 H 0.000000 17 H 2.390461 0.000000 18 H 3.060388 1.762837 0.000000 19 H 2.713656 1.766531 1.768902 0.000000 20 C 2.492182 2.941382 3.008501 3.971231 0.000000 21 Cl 3.957477 3.925590 3.195408 4.685153 1.769851 22 Cl 3.130571 4.456212 4.677286 5.365296 1.784861 21 22 21 Cl 0.000000 22 Cl 2.883464 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785563 2.675542 0.151587 2 6 0 -0.983279 1.576614 -0.849552 3 6 0 -0.113082 0.592080 -1.218108 4 1 0 -0.466812 -0.064845 -2.006753 5 6 0 1.175799 0.203093 -0.669918 6 6 0 1.619031 -1.109804 -0.919129 7 6 0 2.832446 -1.568106 -0.429473 8 6 0 3.648335 -0.719386 0.312421 9 6 0 3.237924 0.588707 0.556338 10 6 0 2.019857 1.046595 0.075883 11 1 0 1.738391 2.072842 0.257035 12 1 0 3.875753 1.259071 1.120179 13 1 0 4.600445 -1.071052 0.691265 14 1 0 3.144810 -2.585945 -0.629992 15 1 0 0.990929 -1.773222 -1.502662 16 1 0 -1.847650 1.696877 -1.492361 17 1 0 -1.753184 3.068260 0.463321 18 1 0 -0.257366 2.337259 1.042769 19 1 0 -0.214590 3.499855 -0.289732 20 6 0 -2.253365 0.169856 0.434962 21 17 0 -1.246352 -0.641293 1.643405 22 17 0 -3.000669 -1.074604 -0.603589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0974667 0.4372835 0.3964064 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.6156881005 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.50D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008406 -0.001100 0.002385 Ang= -1.01 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52641605 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037801 -0.000010235 -0.000049266 2 6 0.000631885 0.000623436 0.000402993 3 6 -0.000556915 -0.000882228 -0.000527786 4 1 -0.000159252 0.000137457 0.000045822 5 6 0.000099190 0.000665838 0.000082465 6 6 -0.000042818 -0.000113636 -0.000027678 7 6 0.000068263 -0.000041428 -0.000037267 8 6 -0.000042018 0.000016384 0.000031129 9 6 0.000028708 -0.000003924 -0.000018693 10 6 -0.000147935 -0.000027213 0.000089608 11 1 -0.000148448 -0.000189827 -0.000142000 12 1 -0.000004658 0.000012895 -0.000000288 13 1 -0.000002184 -0.000000146 -0.000001440 14 1 0.000002804 -0.000004312 0.000000080 15 1 -0.000019444 0.000029207 -0.000002467 16 1 0.000080985 -0.000027821 0.000072116 17 1 -0.000002225 -0.000103680 -0.000016756 18 1 0.000082639 -0.000010146 0.000047957 19 1 0.000041539 -0.000001032 -0.000014021 20 6 -0.000048273 -0.000187507 -0.000028740 21 17 0.000069402 0.000100367 0.000073803 22 17 0.000030955 0.000017552 0.000020431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882228 RMS 0.000215342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051190 RMS 0.000172081 Search for a saddle point. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01938 0.00087 0.00407 0.00612 0.01367 Eigenvalues --- 0.01598 0.01651 0.01717 0.02075 0.02233 Eigenvalues --- 0.02401 0.02607 0.02689 0.02752 0.02778 Eigenvalues --- 0.02850 0.03202 0.04448 0.04536 0.06526 Eigenvalues --- 0.06878 0.08511 0.09725 0.10961 0.11256 Eigenvalues --- 0.11642 0.11874 0.12143 0.12404 0.12649 Eigenvalues --- 0.12921 0.14412 0.15247 0.16341 0.17099 Eigenvalues --- 0.18268 0.19325 0.19579 0.20366 0.21937 Eigenvalues --- 0.27583 0.30133 0.31667 0.32144 0.32923 Eigenvalues --- 0.33752 0.34569 0.35277 0.35433 0.35475 Eigenvalues --- 0.35590 0.35730 0.35814 0.36695 0.39190 Eigenvalues --- 0.41001 0.44377 0.45416 0.48359 0.50474 Eigenvectors required to have negative eigenvalues: R7 D11 D10 D2 D8 1 -0.88949 0.18914 0.13836 0.11974 0.11583 A12 D5 A9 D22 D15 1 0.11282 0.10934 0.10840 -0.09252 0.09133 RFO step: Lambda0=2.909220721D-08 Lambda=-2.02732785D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02517510 RMS(Int)= 0.00016422 Iteration 2 RMS(Cart)= 0.00024892 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83397 -0.00000 0.00000 -0.00017 -0.00017 2.83379 R2 2.05945 -0.00001 0.00000 -0.00001 -0.00001 2.05945 R3 2.05940 0.00003 0.00000 0.00014 0.00014 2.05953 R4 2.07032 0.00002 0.00000 0.00007 0.00007 2.07039 R5 2.57889 -0.00105 0.00000 -0.00316 -0.00316 2.57573 R6 2.04824 -0.00003 0.00000 0.00011 0.00011 2.04835 R7 4.32663 -0.00006 0.00000 0.00724 0.00724 4.33388 R8 2.05158 0.00003 0.00000 0.00015 0.00015 2.05173 R9 2.74696 -0.00007 0.00000 0.00114 0.00114 2.74810 R10 2.66060 -0.00012 0.00000 -0.00087 -0.00087 2.65973 R11 2.65918 -0.00014 0.00000 -0.00057 -0.00057 2.65861 R12 2.61997 0.00004 0.00000 0.00039 0.00039 2.62036 R13 2.04854 0.00000 0.00000 0.00001 0.00001 2.04855 R14 2.62965 0.00002 0.00000 -0.00015 -0.00015 2.62950 R15 2.04735 0.00000 0.00000 0.00001 0.00001 2.04736 R16 2.63143 0.00004 0.00000 0.00013 0.00013 2.63156 R17 2.04729 -0.00000 0.00000 0.00001 0.00001 2.04730 R18 2.62133 0.00000 0.00000 0.00008 0.00008 2.62141 R19 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R20 2.03987 0.00024 0.00000 0.00060 0.00060 2.04047 R21 3.34453 0.00012 0.00000 -0.00015 -0.00015 3.34438 R22 3.37290 0.00001 0.00000 0.00007 0.00007 3.37297 A1 1.91554 0.00003 0.00000 0.00009 0.00009 1.91563 A2 1.96313 -0.00009 0.00000 -0.00093 -0.00093 1.96221 A3 1.92959 0.00000 0.00000 -0.00001 -0.00001 1.92959 A4 1.88418 0.00008 0.00000 0.00140 0.00140 1.88558 A5 1.88265 -0.00002 0.00000 -0.00037 -0.00037 1.88228 A6 1.88638 0.00001 0.00000 -0.00013 -0.00013 1.88625 A7 2.24576 -0.00017 0.00000 -0.00040 -0.00040 2.24536 A8 2.00396 0.00013 0.00000 0.00077 0.00077 2.00473 A9 1.72019 0.00023 0.00000 0.00158 0.00158 1.72177 A10 2.01351 0.00002 0.00000 0.00003 0.00003 2.01354 A11 1.63281 -0.00010 0.00000 -0.00190 -0.00190 1.63091 A12 1.52930 -0.00005 0.00000 -0.00167 -0.00167 1.52763 A13 2.00971 0.00027 0.00000 0.00167 0.00167 2.01138 A14 2.28708 -0.00079 0.00000 -0.00490 -0.00490 2.28218 A15 1.98332 0.00051 0.00000 0.00282 0.00281 1.98613 A16 2.05095 0.00042 0.00000 0.00228 0.00227 2.05322 A17 2.17890 -0.00062 0.00000 -0.00349 -0.00349 2.17540 A18 2.05325 0.00020 0.00000 0.00118 0.00118 2.05443 A19 2.11913 -0.00012 0.00000 -0.00085 -0.00085 2.11828 A20 2.07551 0.00005 0.00000 0.00040 0.00040 2.07590 A21 2.08854 0.00007 0.00000 0.00045 0.00045 2.08899 A22 2.09420 -0.00001 0.00000 0.00006 0.00006 2.09426 A23 2.09154 0.00000 0.00000 0.00003 0.00003 2.09157 A24 2.09743 0.00000 0.00000 -0.00009 -0.00009 2.09735 A25 2.08693 0.00004 0.00000 0.00036 0.00036 2.08729 A26 2.09871 -0.00002 0.00000 -0.00020 -0.00020 2.09851 A27 2.09751 -0.00002 0.00000 -0.00017 -0.00017 2.09734 A28 2.10391 -0.00005 0.00000 -0.00044 -0.00044 2.10347 A29 2.09303 0.00002 0.00000 0.00005 0.00005 2.09309 A30 2.08622 0.00003 0.00000 0.00039 0.00039 2.08660 A31 2.10879 -0.00007 0.00000 -0.00034 -0.00034 2.10845 A32 2.09719 -0.00006 0.00000 -0.00083 -0.00083 2.09636 A33 2.07677 0.00012 0.00000 0.00112 0.00112 2.07789 A34 1.92734 0.00011 0.00000 0.00205 0.00205 1.92939 A35 1.91156 -0.00002 0.00000 -0.00280 -0.00280 1.90876 A36 1.89228 -0.00009 0.00000 -0.00047 -0.00047 1.89180 D1 -2.79943 -0.00007 0.00000 0.01418 0.01418 -2.78525 D2 0.56767 0.00001 0.00000 0.01190 0.01190 0.57957 D3 -1.02652 -0.00006 0.00000 0.01289 0.01289 -1.01363 D4 -0.70149 -0.00001 0.00000 0.01540 0.01540 -0.68609 D5 2.66561 0.00007 0.00000 0.01312 0.01312 2.67873 D6 1.07143 0.00000 0.00000 0.01411 0.01411 1.08554 D7 1.40905 -0.00006 0.00000 0.01459 0.01459 1.42365 D8 -1.50703 0.00002 0.00000 0.01231 0.01231 -1.49472 D9 -3.10122 -0.00005 0.00000 0.01330 0.01330 -3.08791 D10 -3.08927 -0.00002 0.00000 -0.00382 -0.00382 -3.09309 D11 0.14307 0.00012 0.00000 0.00199 0.00199 0.14506 D12 -0.17422 -0.00008 0.00000 -0.00145 -0.00145 -0.17566 D13 3.05813 0.00006 0.00000 0.00436 0.00436 3.06249 D14 1.38002 -0.00019 0.00000 -0.00419 -0.00419 1.37583 D15 -1.67082 -0.00005 0.00000 0.00162 0.00162 -1.66920 D16 -1.30106 0.00005 0.00000 -0.00992 -0.00992 -1.31098 D17 2.89944 0.00011 0.00000 -0.00884 -0.00884 2.89060 D18 0.96746 -0.00010 0.00000 -0.01048 -0.01048 0.95698 D19 -1.11522 -0.00004 0.00000 -0.00940 -0.00940 -1.12462 D20 2.97944 -0.00008 0.00000 -0.01050 -0.01050 2.96894 D21 0.89676 -0.00002 0.00000 -0.00942 -0.00942 0.88734 D22 2.74871 -0.00007 0.00000 -0.03017 -0.03017 2.71854 D23 -0.40803 -0.00015 0.00000 -0.03277 -0.03277 -0.44080 D24 -0.30321 0.00007 0.00000 -0.02439 -0.02439 -0.32760 D25 2.82323 0.00000 0.00000 -0.02699 -0.02699 2.79624 D26 -3.13611 -0.00005 0.00000 -0.00072 -0.00072 -3.13683 D27 -0.00023 -0.00006 0.00000 -0.00115 -0.00115 -0.00138 D28 0.01952 0.00003 0.00000 0.00174 0.00174 0.02126 D29 -3.12779 0.00002 0.00000 0.00130 0.00131 -3.12649 D30 -3.13747 0.00003 0.00000 0.00118 0.00117 -3.13630 D31 -0.02771 -0.00001 0.00000 -0.00057 -0.00057 -0.02828 D32 -0.01105 -0.00004 0.00000 -0.00142 -0.00142 -0.01246 D33 3.09872 -0.00008 0.00000 -0.00316 -0.00316 3.09556 D34 -0.01362 0.00001 0.00000 -0.00073 -0.00073 -0.01435 D35 3.13297 -0.00000 0.00000 -0.00063 -0.00063 3.13234 D36 3.13373 0.00002 0.00000 -0.00030 -0.00030 3.13344 D37 -0.00286 0.00000 0.00000 -0.00020 -0.00020 -0.00306 D38 -0.00123 -0.00003 0.00000 -0.00062 -0.00062 -0.00185 D39 -3.13423 -0.00001 0.00000 0.00024 0.00024 -3.13399 D40 3.13535 -0.00001 0.00000 -0.00072 -0.00072 3.13463 D41 0.00235 0.00001 0.00000 0.00014 0.00014 0.00249 D42 0.00957 0.00001 0.00000 0.00094 0.00094 0.01051 D43 -3.12497 0.00003 0.00000 0.00145 0.00145 -3.12352 D44 -3.14060 -0.00001 0.00000 0.00008 0.00008 -3.14053 D45 0.00804 0.00001 0.00000 0.00058 0.00058 0.00863 D46 -0.00323 0.00002 0.00000 0.00010 0.00010 -0.00313 D47 -3.11336 0.00006 0.00000 0.00186 0.00186 -3.11150 D48 3.13134 0.00001 0.00000 -0.00041 -0.00041 3.13093 D49 0.02121 0.00005 0.00000 0.00135 0.00135 0.02256 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.100192 0.001800 NO RMS Displacement 0.025175 0.001200 NO Predicted change in Energy=-1.018110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020193 0.202552 -0.069296 2 6 0 0.079637 -0.133906 1.390841 3 6 0 1.155707 -0.108943 2.227068 4 1 0 0.961236 -0.442010 3.241983 5 6 0 2.506393 0.389311 2.021670 6 6 0 3.243863 0.765205 3.160006 7 6 0 4.536495 1.255545 3.053108 8 6 0 5.136476 1.368287 1.802708 9 6 0 4.431819 0.984149 0.664671 10 6 0 3.134885 0.502938 0.768118 11 1 0 2.620458 0.185429 -0.126564 12 1 0 4.899850 1.053874 -0.310119 13 1 0 6.148755 1.744261 1.715230 14 1 0 5.078498 1.545605 3.945231 15 1 0 2.783935 0.672302 4.137244 16 1 0 -0.798061 -0.638257 1.778406 17 1 0 -1.006855 0.431231 -0.353140 18 1 0 0.639902 1.062305 -0.323415 19 1 0 0.354246 -0.647827 -0.673950 20 6 0 -0.791882 1.814587 2.229565 21 17 0 0.403514 3.116857 2.144660 22 17 0 -1.241756 1.573708 3.939963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499579 0.000000 3 C 2.580641 1.363020 0.000000 4 H 3.502226 2.073372 1.085728 0.000000 5 C 3.253953 2.561415 1.454235 2.137234 0.000000 6 C 4.597501 3.735060 2.448450 2.583501 1.407468 7 C 5.590633 4.955530 3.738167 3.962302 2.436296 8 C 5.571326 5.291297 4.267178 4.772977 2.814902 9 C 4.540048 4.551796 3.790625 4.552077 2.429515 10 C 3.239259 3.182435 2.533787 3.426030 1.406878 11 H 2.600951 2.976619 2.787782 3.807073 2.160900 12 H 4.959213 5.247717 4.669910 5.510696 3.406981 13 H 6.566633 6.361363 5.350409 5.832762 3.898281 14 H 6.595958 5.859545 4.591067 4.625691 3.413623 15 H 5.055088 3.937757 2.628734 2.316337 2.152386 16 H 2.188722 1.083942 2.073326 2.296888 3.469077 17 H 1.089812 2.131036 3.409683 4.190566 4.240801 18 H 1.089858 2.164138 2.853566 3.883076 3.071829 19 H 1.095602 2.145434 3.057555 3.968038 3.601911 20 C 2.922821 2.293388 2.737349 3.031607 3.599063 21 Cl 3.679906 3.352700 3.313362 3.765728 3.446264 22 Cl 4.421170 3.340666 3.393104 3.066507 4.373930 6 7 8 9 10 6 C 0.000000 7 C 1.386635 0.000000 8 C 2.405816 1.391470 0.000000 9 C 2.772341 2.406084 1.392562 0.000000 10 C 2.408690 2.784260 2.413621 1.387192 0.000000 11 H 3.395043 3.863503 3.384019 2.131909 1.079770 12 H 3.855825 3.388804 2.149158 1.083573 2.140380 13 H 3.388853 2.151312 1.083383 2.151585 3.394307 14 H 2.142775 1.083414 2.150630 3.390502 3.867665 15 H 1.084047 2.141726 3.386577 3.856362 3.391586 16 H 4.496185 5.802485 6.264626 5.587866 4.217947 17 H 5.524703 6.558258 6.577710 5.560650 4.291430 18 H 4.359255 5.159620 4.983292 3.919318 2.780157 19 H 5.004575 5.916502 5.750502 4.591498 3.337031 20 C 4.272489 5.420549 5.960438 5.515938 4.390416 21 Cl 3.824758 4.622909 5.057208 4.792290 4.023410 22 Cl 4.624153 5.854564 6.729925 6.577580 5.510184 11 12 13 14 15 11 H 0.000000 12 H 2.446123 0.000000 13 H 4.274465 2.477587 0.000000 14 H 4.946873 4.287390 2.481495 0.000000 15 H 4.294628 4.939810 4.282203 2.462630 0.000000 16 H 3.999205 6.300113 7.344293 6.633124 4.484683 17 H 3.642685 5.939587 7.563397 7.533216 5.881476 18 H 2.174916 4.259977 5.913426 6.177059 4.964520 19 H 2.475815 4.867306 6.708696 6.961791 5.549209 20 C 4.455285 6.278892 6.960024 6.121864 4.210763 21 Cl 4.320482 5.522578 5.922518 5.250368 3.951284 22 Cl 5.777599 7.486838 7.719986 6.320318 4.130090 16 17 18 19 20 16 H 0.000000 17 H 2.393927 0.000000 18 H 3.062238 1.763788 0.000000 19 H 2.709604 1.766319 1.768905 0.000000 20 C 2.493998 2.937730 3.022192 3.975864 0.000000 21 Cl 3.959647 3.929470 3.220009 4.703173 1.769771 22 Cl 3.124417 4.448727 4.688130 5.363827 1.784901 21 22 21 Cl 0.000000 22 Cl 2.882939 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763496 2.674280 0.212492 2 6 0 -0.974924 1.599559 -0.811720 3 6 0 -0.114567 0.618980 -1.206782 4 1 0 -0.477230 -0.021161 -2.005218 5 6 0 1.173879 0.212846 -0.668488 6 6 0 1.596939 -1.107089 -0.912947 7 6 0 2.809124 -1.577458 -0.431161 8 6 0 3.642979 -0.733891 0.296348 9 6 0 3.252688 0.581632 0.533633 10 6 0 2.035908 1.051528 0.061460 11 1 0 1.769360 2.083438 0.234715 12 1 0 3.905353 1.248014 1.085079 13 1 0 4.594087 -1.095195 0.668600 14 1 0 3.106432 -2.600751 -0.626778 15 1 0 0.954559 -1.766277 -1.485639 16 1 0 -1.843410 1.738308 -1.445291 17 1 0 -1.726778 3.056607 0.549545 18 1 0 -0.218770 2.315258 1.085515 19 1 0 -0.202193 3.510913 -0.218003 20 6 0 -2.246997 0.167054 0.448991 21 17 0 -1.237354 -0.692016 1.621470 22 17 0 -3.017387 -1.037031 -0.619910 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1014655 0.4382959 0.3957339 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.8941550340 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.52D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999952 -0.009334 -0.001402 0.002438 Ang= -1.12 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52642696 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095735 0.000100780 0.000027994 2 6 -0.000298078 0.000021311 -0.000219029 3 6 0.000346470 -0.000389246 0.000164352 4 1 -0.000051601 0.000171505 0.000036690 5 6 0.000046094 0.000263097 0.000002791 6 6 0.000025091 -0.000119769 0.000017069 7 6 0.000018896 -0.000010997 -0.000013979 8 6 -0.000002591 0.000010576 0.000001877 9 6 0.000008659 0.000002232 -0.000005570 10 6 -0.000065888 0.000031814 0.000032020 11 1 -0.000036421 -0.000109833 -0.000046907 12 1 -0.000004628 0.000010887 -0.000002615 13 1 -0.000000541 -0.000000135 -0.000002533 14 1 0.000001053 -0.000007779 0.000001647 15 1 -0.000005000 0.000023366 -0.000003630 16 1 -0.000019506 0.000001068 -0.000046258 17 1 -0.000010754 -0.000058915 -0.000017419 18 1 0.000004613 -0.000024562 -0.000008713 19 1 0.000015668 0.000009969 0.000014974 20 6 -0.000072227 0.000036120 0.000016503 21 17 -0.000012099 0.000035721 0.000033658 22 17 0.000017055 0.000002789 0.000017078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389246 RMS 0.000096710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330700 RMS 0.000069234 Search for a saddle point. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01873 0.00113 0.00379 0.00616 0.01355 Eigenvalues --- 0.01570 0.01650 0.01716 0.02081 0.02233 Eigenvalues --- 0.02406 0.02608 0.02688 0.02747 0.02778 Eigenvalues --- 0.02935 0.03189 0.04448 0.04539 0.06525 Eigenvalues --- 0.06896 0.08576 0.09721 0.10961 0.11260 Eigenvalues --- 0.11642 0.11874 0.12142 0.12404 0.12649 Eigenvalues --- 0.12923 0.14413 0.15242 0.16338 0.17098 Eigenvalues --- 0.18248 0.19326 0.19578 0.20365 0.21919 Eigenvalues --- 0.27566 0.30122 0.31563 0.32117 0.32922 Eigenvalues --- 0.33747 0.34568 0.35278 0.35432 0.35475 Eigenvalues --- 0.35589 0.35730 0.35814 0.36684 0.39165 Eigenvalues --- 0.40992 0.44377 0.45413 0.48181 0.50464 Eigenvectors required to have negative eigenvalues: R7 D11 D10 A9 A12 1 0.88839 -0.20041 -0.13644 -0.11197 -0.11147 D4 D2 D7 D8 D1 1 0.10906 -0.10480 0.10313 -0.10182 0.10014 RFO step: Lambda0=4.285499289D-07 Lambda=-4.53231853D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00775700 RMS(Int)= 0.00001857 Iteration 2 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83379 -0.00001 0.00000 -0.00005 -0.00005 2.83375 R2 2.05945 0.00000 0.00000 0.00002 0.00002 2.05946 R3 2.05953 -0.00001 0.00000 -0.00004 -0.00004 2.05949 R4 2.07039 -0.00001 0.00000 -0.00002 -0.00002 2.07037 R5 2.57573 0.00033 0.00000 0.00187 0.00187 2.57761 R6 2.04835 -0.00000 0.00000 -0.00003 -0.00003 2.04832 R7 4.33388 0.00011 0.00000 -0.00488 -0.00488 4.32899 R8 2.05173 -0.00001 0.00000 -0.00005 -0.00005 2.05168 R9 2.74810 0.00002 0.00000 0.00009 0.00009 2.74820 R10 2.65973 -0.00002 0.00000 -0.00008 -0.00008 2.65965 R11 2.65861 -0.00005 0.00000 -0.00007 -0.00007 2.65854 R12 2.62036 0.00002 0.00000 0.00007 0.00007 2.62043 R13 2.04855 -0.00000 0.00000 -0.00001 -0.00001 2.04854 R14 2.62950 0.00002 0.00000 0.00001 0.00001 2.62951 R15 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R16 2.63156 0.00001 0.00000 0.00004 0.00004 2.63160 R17 2.04730 -0.00000 0.00000 0.00000 0.00000 2.04730 R18 2.62141 0.00000 0.00000 -0.00001 -0.00001 2.62140 R19 2.04766 0.00000 0.00000 -0.00000 -0.00000 2.04766 R20 2.04047 0.00009 0.00000 0.00014 0.00014 2.04061 R21 3.34438 0.00002 0.00000 0.00038 0.00038 3.34476 R22 3.37297 0.00001 0.00000 0.00056 0.00056 3.37354 A1 1.91563 0.00001 0.00000 0.00002 0.00002 1.91565 A2 1.96221 0.00002 0.00000 -0.00000 -0.00000 1.96220 A3 1.92959 -0.00003 0.00000 -0.00009 -0.00009 1.92950 A4 1.88558 0.00001 0.00000 0.00043 0.00043 1.88601 A5 1.88228 -0.00001 0.00000 -0.00028 -0.00028 1.88200 A6 1.88625 -0.00001 0.00000 -0.00008 -0.00008 1.88617 A7 2.24536 -0.00015 0.00000 -0.00133 -0.00133 2.24404 A8 2.00473 0.00005 0.00000 0.00023 0.00023 2.00496 A9 1.72177 0.00006 0.00000 0.00142 0.00142 1.72319 A10 2.01354 0.00010 0.00000 0.00068 0.00068 2.01422 A11 1.63091 0.00005 0.00000 0.00125 0.00125 1.63216 A12 1.52763 -0.00006 0.00000 -0.00081 -0.00081 1.52682 A13 2.01138 0.00014 0.00000 0.00052 0.00051 2.01190 A14 2.28218 -0.00030 0.00000 -0.00163 -0.00163 2.28055 A15 1.98613 0.00016 0.00000 0.00086 0.00086 1.98699 A16 2.05322 0.00018 0.00000 0.00070 0.00070 2.05393 A17 2.17540 -0.00024 0.00000 -0.00101 -0.00101 2.17440 A18 2.05443 0.00006 0.00000 0.00028 0.00028 2.05471 A19 2.11828 -0.00005 0.00000 -0.00026 -0.00026 2.11802 A20 2.07590 0.00003 0.00000 0.00015 0.00015 2.07606 A21 2.08899 0.00002 0.00000 0.00010 0.00010 2.08909 A22 2.09426 0.00000 0.00000 0.00005 0.00005 2.09431 A23 2.09157 -0.00000 0.00000 -0.00003 -0.00003 2.09154 A24 2.09735 -0.00000 0.00000 -0.00003 -0.00003 2.09732 A25 2.08729 0.00001 0.00000 0.00009 0.00009 2.08738 A26 2.09851 -0.00000 0.00000 -0.00004 -0.00004 2.09847 A27 2.09734 -0.00001 0.00000 -0.00005 -0.00005 2.09729 A28 2.10347 -0.00001 0.00000 -0.00011 -0.00011 2.10336 A29 2.09309 0.00001 0.00000 0.00002 0.00002 2.09311 A30 2.08660 0.00001 0.00000 0.00008 0.00008 2.08669 A31 2.10845 -0.00001 0.00000 -0.00007 -0.00007 2.10838 A32 2.09636 -0.00003 0.00000 -0.00023 -0.00023 2.09613 A33 2.07789 0.00004 0.00000 0.00027 0.00027 2.07816 A34 1.92939 0.00012 0.00000 0.00193 0.00193 1.93131 A35 1.90876 -0.00003 0.00000 -0.00150 -0.00150 1.90726 A36 1.89180 -0.00005 0.00000 -0.00022 -0.00022 1.89159 D1 -2.78525 -0.00007 0.00000 0.00011 0.00011 -2.78514 D2 0.57957 -0.00003 0.00000 0.00233 0.00233 0.58189 D3 -1.01363 -0.00000 0.00000 0.00253 0.00253 -1.01110 D4 -0.68609 -0.00003 0.00000 0.00066 0.00066 -0.68542 D5 2.67873 0.00001 0.00000 0.00288 0.00288 2.68161 D6 1.08554 0.00004 0.00000 0.00309 0.00308 1.08862 D7 1.42365 -0.00004 0.00000 0.00050 0.00050 1.42415 D8 -1.49472 -0.00001 0.00000 0.00272 0.00272 -1.49200 D9 -3.08791 0.00002 0.00000 0.00292 0.00292 -3.08499 D10 -3.09309 -0.00005 0.00000 -0.00339 -0.00339 -3.09648 D11 0.14506 0.00001 0.00000 0.00008 0.00008 0.14514 D12 -0.17566 -0.00009 0.00000 -0.00567 -0.00567 -0.18133 D13 3.06249 -0.00003 0.00000 -0.00220 -0.00220 3.06029 D14 1.37583 -0.00012 0.00000 -0.00594 -0.00594 1.36989 D15 -1.66920 -0.00006 0.00000 -0.00247 -0.00247 -1.67167 D16 -1.31098 0.00005 0.00000 -0.00429 -0.00430 -1.31528 D17 2.89060 0.00007 0.00000 -0.00427 -0.00427 2.88633 D18 0.95698 -0.00008 0.00000 -0.00506 -0.00506 0.95192 D19 -1.12462 -0.00007 0.00000 -0.00503 -0.00503 -1.12966 D20 2.96894 0.00001 0.00000 -0.00444 -0.00444 2.96450 D21 0.88734 0.00003 0.00000 -0.00441 -0.00441 0.88293 D22 2.71854 0.00001 0.00000 -0.00606 -0.00606 2.71248 D23 -0.44080 -0.00004 0.00000 -0.00784 -0.00784 -0.44863 D24 -0.32760 0.00007 0.00000 -0.00262 -0.00262 -0.33022 D25 2.79624 0.00002 0.00000 -0.00439 -0.00439 2.79185 D26 -3.13683 -0.00002 0.00000 -0.00059 -0.00059 -3.13742 D27 -0.00138 -0.00003 0.00000 -0.00118 -0.00118 -0.00257 D28 0.02126 0.00003 0.00000 0.00107 0.00107 0.02233 D29 -3.12649 0.00001 0.00000 0.00048 0.00048 -3.12600 D30 -3.13630 0.00001 0.00000 0.00049 0.00049 -3.13581 D31 -0.02828 -0.00001 0.00000 -0.00063 -0.00063 -0.02891 D32 -0.01246 -0.00003 0.00000 -0.00129 -0.00129 -0.01375 D33 3.09556 -0.00006 0.00000 -0.00241 -0.00241 3.09315 D34 -0.01435 -0.00000 0.00000 -0.00015 -0.00015 -0.01450 D35 3.13234 -0.00001 0.00000 -0.00013 -0.00013 3.13221 D36 3.13344 0.00001 0.00000 0.00044 0.00044 3.13388 D37 -0.00306 0.00001 0.00000 0.00047 0.00047 -0.00259 D38 -0.00185 -0.00001 0.00000 -0.00058 -0.00058 -0.00243 D39 -3.13399 -0.00000 0.00000 -0.00016 -0.00016 -3.13415 D40 3.13463 -0.00001 0.00000 -0.00060 -0.00060 3.13402 D41 0.00249 0.00000 0.00000 -0.00018 -0.00018 0.00230 D42 0.01051 0.00001 0.00000 0.00037 0.00037 0.01088 D43 -3.12352 0.00002 0.00000 0.00066 0.00066 -3.12286 D44 -3.14053 -0.00000 0.00000 -0.00006 -0.00006 -3.14058 D45 0.00863 0.00000 0.00000 0.00024 0.00024 0.00887 D46 -0.00313 0.00001 0.00000 0.00059 0.00059 -0.00254 D47 -3.11150 0.00004 0.00000 0.00171 0.00171 -3.10980 D48 3.13093 0.00001 0.00000 0.00029 0.00029 3.13123 D49 0.02256 0.00003 0.00000 0.00141 0.00141 0.02397 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.034257 0.001800 NO RMS Displacement 0.007756 0.001200 NO Predicted change in Energy=-2.051676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023369 0.208468 -0.069459 2 6 0 0.079640 -0.131131 1.390051 3 6 0 1.155986 -0.108663 2.227605 4 1 0 0.960366 -0.440205 3.242772 5 6 0 2.506696 0.389497 2.021789 6 6 0 3.243293 0.770783 3.158845 7 6 0 4.536011 1.260613 3.050221 8 6 0 5.136748 1.367170 1.799632 9 6 0 4.433120 0.976760 0.663066 10 6 0 3.136231 0.495809 0.768161 11 1 0 2.622835 0.171776 -0.124861 12 1 0 4.902021 1.041112 -0.311675 13 1 0 6.149024 1.742868 1.710934 14 1 0 5.077502 1.555085 3.941209 15 1 0 2.782585 0.683083 4.136189 16 1 0 -0.798384 -0.637168 1.774625 17 1 0 -1.002848 0.439096 -0.354762 18 1 0 0.645098 1.067581 -0.320698 19 1 0 0.357074 -0.641256 -0.675207 20 6 0 -0.794872 1.811151 2.232997 21 17 0 0.399288 3.115702 2.162788 22 17 0 -1.253473 1.559074 3.939770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499554 0.000000 3 C 2.580678 1.364010 0.000000 4 H 3.502801 2.074555 1.085703 0.000000 5 C 3.251615 2.561396 1.454283 2.137835 0.000000 6 C 4.594133 3.735074 2.448976 2.585593 1.407427 7 C 5.585996 4.955034 3.738473 3.964227 2.436111 8 C 5.566214 5.290274 4.267049 4.774036 2.814671 9 C 4.535722 4.550684 3.790189 4.552218 2.429427 10 C 3.236369 3.181595 2.533127 3.425523 1.406840 11 H 2.600315 2.975660 2.786465 3.805164 2.160786 12 H 4.955119 5.246464 4.669336 5.510447 3.406939 13 H 6.561085 6.360210 5.350284 5.833910 3.898051 14 H 6.591138 5.859211 4.591599 4.628153 3.413475 15 H 5.052327 3.938290 2.629710 2.319580 2.152439 16 H 2.188841 1.083927 2.074626 2.299446 3.469681 17 H 1.089820 2.131035 3.410165 4.191614 4.238791 18 H 1.089837 2.164097 2.852789 3.882156 3.067995 19 H 1.095591 2.145341 3.057488 3.969249 3.599599 20 C 2.922228 2.290804 2.737072 3.028054 3.600842 21 Cl 3.684597 3.352793 3.312601 3.758411 3.448659 22 Cl 4.419093 3.336922 3.393869 3.063333 4.380118 6 7 8 9 10 6 C 0.000000 7 C 1.386670 0.000000 8 C 2.405890 1.391477 0.000000 9 C 2.772549 2.406172 1.392585 0.000000 10 C 2.408826 2.784260 2.413560 1.387184 0.000000 11 H 3.395070 3.863541 3.384139 2.132126 1.079843 12 H 3.856030 3.388877 2.149193 1.083573 2.140424 13 H 3.388904 2.151294 1.083384 2.151575 3.394245 14 H 2.142789 1.083414 2.150621 3.390561 3.867665 15 H 1.084040 2.141815 3.386672 3.856564 3.391717 16 H 4.498171 5.803835 6.264486 5.586499 4.216373 17 H 5.521336 6.553454 6.572470 5.556510 4.289072 18 H 4.352692 5.151656 4.975989 3.914735 2.778179 19 H 5.002406 5.912650 5.744901 4.585096 3.331657 20 C 4.271573 5.421187 5.963978 5.522028 4.396526 21 Cl 3.818264 4.619673 5.062882 4.805834 4.037286 22 Cl 4.631646 5.865024 6.741805 6.588871 5.518979 11 12 13 14 15 11 H 0.000000 12 H 2.446494 0.000000 13 H 4.274633 2.477585 0.000000 14 H 4.946904 4.287422 2.481441 0.000000 15 H 4.294589 4.940008 4.282279 2.462731 0.000000 16 H 3.995895 6.297927 7.344053 6.635216 4.488139 17 H 3.642786 5.935634 7.557526 7.528044 5.878577 18 H 2.179968 4.257014 5.905654 6.168283 4.957876 19 H 2.469327 4.859944 6.702567 6.958279 5.548559 20 C 4.464052 6.286724 6.963829 6.121139 4.206290 21 Cl 4.340991 5.540893 5.928602 5.242518 3.935994 22 Cl 5.785463 7.498878 7.732946 6.330976 4.134695 16 17 18 19 20 16 H 0.000000 17 H 2.394669 0.000000 18 H 3.062710 1.764052 0.000000 19 H 2.708648 1.766134 1.768829 0.000000 20 C 2.490859 2.936372 3.024528 3.974786 0.000000 21 Cl 3.958425 3.932971 3.228456 4.708580 1.769973 22 Cl 3.117441 4.445241 4.690174 5.360347 1.785198 21 22 21 Cl 0.000000 22 Cl 2.883119 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755317 2.671456 0.228043 2 6 0 -0.972237 1.602012 -0.800499 3 6 0 -0.113350 0.621367 -1.201960 4 1 0 -0.479454 -0.017330 -1.999948 5 6 0 1.175694 0.213049 -0.666625 6 6 0 1.595616 -1.108167 -0.909330 7 6 0 2.808625 -1.579234 -0.430208 8 6 0 3.646220 -0.735164 0.292419 9 6 0 3.259271 0.581849 0.527028 10 6 0 2.041859 1.052583 0.057350 11 1 0 1.778221 2.085948 0.226798 12 1 0 3.915134 1.248691 1.074107 13 1 0 4.597861 -1.097158 0.662636 14 1 0 3.103650 -2.603508 -0.624141 15 1 0 0.950084 -1.767849 -1.477882 16 1 0 -1.841113 1.746482 -1.432227 17 1 0 -1.716721 3.054188 0.569989 18 1 0 -0.208074 2.307363 1.097355 19 1 0 -0.194013 3.509070 -0.200512 20 6 0 -2.246749 0.168466 0.451839 21 17 0 -1.240698 -0.707325 1.615307 22 17 0 -3.026559 -1.021805 -0.626161 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1043880 0.4374944 0.3948424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.7378931209 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.53D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.002446 -0.000108 0.000808 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52642880 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042606 0.000014018 0.000000532 2 6 0.000328503 0.000022501 0.000238938 3 6 -0.000287852 -0.000142185 -0.000275059 4 1 -0.000040232 0.000058296 0.000002627 5 6 -0.000036286 0.000090788 0.000021251 6 6 0.000014152 -0.000049679 0.000005167 7 6 0.000007874 -0.000003933 -0.000006739 8 6 -0.000000916 0.000004814 0.000007034 9 6 -0.000001600 -0.000006803 -0.000004898 10 6 -0.000023471 0.000034399 0.000002839 11 1 -0.000022536 -0.000036893 -0.000023743 12 1 -0.000001182 0.000003643 -0.000000799 13 1 -0.000000305 -0.000000038 -0.000000536 14 1 0.000000634 -0.000002336 0.000000206 15 1 -0.000000897 0.000005875 -0.000002235 16 1 -0.000001089 0.000032496 0.000010109 17 1 -0.000004957 -0.000030810 -0.000005105 18 1 0.000005336 -0.000003550 0.000002291 19 1 0.000014377 0.000005304 -0.000001695 20 6 0.000010167 -0.000003387 0.000041327 21 17 -0.000014260 0.000011889 0.000000446 22 17 0.000011934 -0.000004408 -0.000011957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328503 RMS 0.000075218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478380 RMS 0.000053400 Search for a saddle point. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01769 0.00191 0.00269 0.00616 0.01347 Eigenvalues --- 0.01542 0.01649 0.01716 0.02052 0.02233 Eigenvalues --- 0.02400 0.02607 0.02673 0.02749 0.02766 Eigenvalues --- 0.02840 0.03167 0.04447 0.04526 0.06527 Eigenvalues --- 0.06896 0.08598 0.09702 0.10961 0.11264 Eigenvalues --- 0.11643 0.11874 0.12143 0.12404 0.12649 Eigenvalues --- 0.12924 0.14413 0.15238 0.16340 0.17100 Eigenvalues --- 0.18248 0.19327 0.19578 0.20365 0.21908 Eigenvalues --- 0.27571 0.30197 0.31717 0.32117 0.32927 Eigenvalues --- 0.33756 0.34572 0.35295 0.35433 0.35475 Eigenvalues --- 0.35591 0.35731 0.35814 0.36823 0.39171 Eigenvalues --- 0.40991 0.44378 0.45413 0.48177 0.50464 Eigenvectors required to have negative eigenvalues: R7 D11 D10 D4 A9 1 0.88260 -0.20843 -0.14438 0.11900 -0.11416 D7 D1 A12 D15 D2 1 0.11393 0.11109 -0.11062 -0.10261 -0.09253 RFO step: Lambda0=4.280735286D-08 Lambda=-1.29659020D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00262873 RMS(Int)= 0.00000428 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83375 -0.00000 0.00000 0.00007 0.00007 2.83381 R2 2.05946 -0.00000 0.00000 -0.00003 -0.00003 2.05943 R3 2.05949 -0.00000 0.00000 0.00003 0.00003 2.05952 R4 2.07037 0.00000 0.00000 -0.00000 -0.00000 2.07037 R5 2.57761 -0.00048 0.00000 -0.00150 -0.00150 2.57610 R6 2.04832 -0.00001 0.00000 -0.00003 -0.00003 2.04829 R7 4.32899 0.00001 0.00000 -0.00199 -0.00199 4.32701 R8 2.05168 -0.00001 0.00000 -0.00001 -0.00001 2.05168 R9 2.74820 -0.00005 0.00000 0.00004 0.00004 2.74824 R10 2.65965 -0.00001 0.00000 -0.00008 -0.00008 2.65957 R11 2.65854 -0.00001 0.00000 0.00000 0.00000 2.65854 R12 2.62043 0.00001 0.00000 0.00005 0.00005 2.62048 R13 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04853 R14 2.62951 0.00000 0.00000 -0.00003 -0.00003 2.62948 R15 2.04736 -0.00000 0.00000 0.00000 0.00000 2.04736 R16 2.63160 0.00001 0.00000 0.00003 0.00003 2.63164 R17 2.04730 -0.00000 0.00000 0.00000 0.00000 2.04730 R18 2.62140 -0.00000 0.00000 -0.00002 -0.00002 2.62138 R19 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R20 2.04061 0.00004 0.00000 0.00006 0.00006 2.04067 R21 3.34476 -0.00000 0.00000 -0.00003 -0.00003 3.34473 R22 3.37354 -0.00001 0.00000 0.00008 0.00008 3.37362 A1 1.91565 0.00000 0.00000 0.00009 0.00009 1.91573 A2 1.96220 -0.00000 0.00000 -0.00017 -0.00017 1.96203 A3 1.92950 -0.00000 0.00000 0.00005 0.00005 1.92955 A4 1.88601 0.00001 0.00000 0.00018 0.00018 1.88619 A5 1.88200 -0.00000 0.00000 -0.00004 -0.00004 1.88196 A6 1.88617 -0.00000 0.00000 -0.00010 -0.00010 1.88606 A7 2.24404 -0.00005 0.00000 -0.00015 -0.00015 2.24389 A8 2.00496 0.00003 0.00000 0.00015 0.00015 2.00511 A9 1.72319 0.00006 0.00000 0.00096 0.00096 1.72415 A10 2.01422 0.00002 0.00000 -0.00004 -0.00004 2.01419 A11 1.63216 -0.00002 0.00000 0.00000 0.00000 1.63217 A12 1.52682 -0.00003 0.00000 -0.00095 -0.00095 1.52587 A13 2.01190 0.00004 0.00000 0.00016 0.00016 2.01206 A14 2.28055 -0.00013 0.00000 -0.00043 -0.00043 2.28012 A15 1.98699 0.00009 0.00000 0.00022 0.00022 1.98721 A16 2.05393 0.00008 0.00000 0.00028 0.00028 2.05420 A17 2.17440 -0.00010 0.00000 -0.00036 -0.00036 2.17403 A18 2.05471 0.00003 0.00000 0.00008 0.00008 2.05479 A19 2.11802 -0.00002 0.00000 -0.00006 -0.00006 2.11795 A20 2.07606 0.00001 0.00000 0.00004 0.00004 2.07610 A21 2.08909 0.00001 0.00000 0.00002 0.00002 2.08911 A22 2.09431 0.00000 0.00000 0.00001 0.00001 2.09433 A23 2.09154 -0.00000 0.00000 -0.00001 -0.00001 2.09154 A24 2.09732 -0.00000 0.00000 -0.00001 -0.00001 2.09731 A25 2.08738 0.00000 0.00000 0.00002 0.00002 2.08740 A26 2.09847 -0.00000 0.00000 -0.00001 -0.00001 2.09847 A27 2.09729 -0.00000 0.00000 -0.00001 -0.00001 2.09728 A28 2.10336 -0.00001 0.00000 -0.00003 -0.00003 2.10333 A29 2.09311 0.00000 0.00000 -0.00000 -0.00000 2.09311 A30 2.08669 0.00000 0.00000 0.00003 0.00003 2.08672 A31 2.10838 -0.00001 0.00000 -0.00002 -0.00002 2.10836 A32 2.09613 -0.00001 0.00000 -0.00006 -0.00006 2.09607 A33 2.07816 0.00002 0.00000 0.00008 0.00008 2.07824 A34 1.93131 0.00005 0.00000 0.00131 0.00131 1.93263 A35 1.90726 -0.00003 0.00000 -0.00109 -0.00109 1.90617 A36 1.89159 -0.00001 0.00000 0.00012 0.00012 1.89171 D1 -2.78514 -0.00002 0.00000 -0.00236 -0.00236 -2.78750 D2 0.58189 -0.00001 0.00000 -0.00218 -0.00218 0.57971 D3 -1.01110 -0.00002 0.00000 -0.00159 -0.00159 -1.01269 D4 -0.68542 -0.00000 0.00000 -0.00219 -0.00219 -0.68761 D5 2.68161 0.00000 0.00000 -0.00201 -0.00201 2.67961 D6 1.08862 -0.00000 0.00000 -0.00142 -0.00142 1.08721 D7 1.42415 -0.00001 0.00000 -0.00240 -0.00240 1.42174 D8 -1.49200 -0.00001 0.00000 -0.00222 -0.00222 -1.49422 D9 -3.08499 -0.00001 0.00000 -0.00163 -0.00163 -3.08663 D10 -3.09648 0.00000 0.00000 -0.00080 -0.00080 -3.09728 D11 0.14514 0.00003 0.00000 -0.00021 -0.00021 0.14493 D12 -0.18133 -0.00001 0.00000 -0.00096 -0.00096 -0.18229 D13 3.06029 0.00002 0.00000 -0.00037 -0.00037 3.05992 D14 1.36989 -0.00005 0.00000 -0.00201 -0.00201 1.36788 D15 -1.67167 -0.00002 0.00000 -0.00143 -0.00143 -1.67310 D16 -1.31528 0.00003 0.00000 -0.00350 -0.00350 -1.31878 D17 2.88633 0.00003 0.00000 -0.00377 -0.00377 2.88256 D18 0.95192 -0.00001 0.00000 -0.00345 -0.00345 0.94846 D19 -1.12966 -0.00002 0.00000 -0.00372 -0.00372 -1.13338 D20 2.96450 0.00001 0.00000 -0.00353 -0.00353 2.96097 D21 0.88293 0.00000 0.00000 -0.00380 -0.00380 0.87913 D22 2.71248 0.00002 0.00000 0.00035 0.00035 2.71283 D23 -0.44863 0.00001 0.00000 -0.00014 -0.00014 -0.44877 D24 -0.33022 0.00005 0.00000 0.00093 0.00093 -0.32928 D25 2.79185 0.00003 0.00000 0.00044 0.00044 2.79230 D26 -3.13742 -0.00001 0.00000 -0.00036 -0.00036 -3.13778 D27 -0.00257 -0.00001 0.00000 -0.00041 -0.00041 -0.00298 D28 0.02233 0.00001 0.00000 0.00010 0.00010 0.02243 D29 -3.12600 0.00000 0.00000 0.00005 0.00005 -3.12596 D30 -3.13581 0.00001 0.00000 0.00032 0.00032 -3.13549 D31 -0.02891 -0.00000 0.00000 0.00015 0.00015 -0.02876 D32 -0.01375 -0.00001 0.00000 -0.00017 -0.00017 -0.01392 D33 3.09315 -0.00002 0.00000 -0.00034 -0.00034 3.09282 D34 -0.01450 -0.00000 0.00000 0.00005 0.00005 -0.01446 D35 3.13221 -0.00000 0.00000 0.00004 0.00004 3.13225 D36 3.13388 0.00000 0.00000 0.00010 0.00010 3.13398 D37 -0.00259 0.00000 0.00000 0.00010 0.00010 -0.00250 D38 -0.00243 -0.00000 0.00000 -0.00014 -0.00014 -0.00257 D39 -3.13415 -0.00000 0.00000 -0.00007 -0.00007 -3.13423 D40 3.13402 -0.00000 0.00000 -0.00013 -0.00013 3.13389 D41 0.00230 0.00000 0.00000 -0.00007 -0.00007 0.00223 D42 0.01088 0.00000 0.00000 0.00007 0.00007 0.01095 D43 -3.12286 0.00000 0.00000 0.00006 0.00006 -3.12280 D44 -3.14058 -0.00000 0.00000 0.00001 0.00001 -3.14057 D45 0.00887 0.00000 0.00000 -0.00000 -0.00000 0.00886 D46 -0.00254 0.00000 0.00000 0.00008 0.00008 -0.00246 D47 -3.10980 0.00001 0.00000 0.00025 0.00025 -3.10954 D48 3.13123 0.00000 0.00000 0.00009 0.00009 3.13132 D49 0.02397 0.00001 0.00000 0.00026 0.00026 0.02424 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.014282 0.001800 NO RMS Displacement 0.002629 0.001200 NO Predicted change in Energy=-6.268919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025026 0.209021 -0.069439 2 6 0 0.080214 -0.129858 1.390316 3 6 0 1.155502 -0.107271 2.227933 4 1 0 0.959244 -0.437444 3.243419 5 6 0 2.506401 0.390344 2.021891 6 6 0 3.243380 0.772038 3.158507 7 6 0 4.536419 1.260949 3.049229 8 6 0 5.136963 1.366163 1.798454 9 6 0 4.432924 0.975197 0.662312 10 6 0 3.135780 0.495106 0.768054 11 1 0 2.622031 0.170359 -0.124546 12 1 0 4.901712 1.038458 -0.312555 13 1 0 6.149443 1.741199 1.709268 14 1 0 5.078287 1.555752 3.939879 15 1 0 2.782771 0.685468 4.135995 16 1 0 -0.798077 -0.635561 1.774667 17 1 0 -1.001256 0.437520 -0.356154 18 1 0 0.645563 1.069169 -0.320150 19 1 0 0.361159 -0.640256 -0.674470 20 6 0 -0.795200 1.810784 2.233244 21 17 0 0.398703 3.115922 2.170346 22 17 0 -1.259679 1.554144 3.937793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499589 0.000000 3 C 2.579909 1.363216 0.000000 4 H 3.502243 2.073957 1.085700 0.000000 5 C 3.250194 2.560446 1.454305 2.138003 0.000000 6 C 4.592867 3.734373 2.449161 2.585988 1.407382 7 C 5.584381 4.954201 3.738604 3.964648 2.436052 8 C 5.564163 5.289175 4.267024 4.774333 2.814606 9 C 4.533437 4.549420 3.790040 4.552375 2.429403 10 C 3.234196 3.180295 2.532904 3.425549 1.406840 11 H 2.597878 2.974185 2.786027 3.804928 2.160777 12 H 4.952690 5.245149 4.669140 5.510562 3.406935 13 H 6.558952 6.359098 5.350262 5.834232 3.897986 14 H 6.589671 5.858523 4.591802 4.628650 3.413422 15 H 5.051518 3.937935 2.630046 2.320102 2.152421 16 H 2.188960 1.083908 2.073888 2.298839 3.468887 17 H 1.089804 2.131115 3.409678 4.191187 4.238040 18 H 1.089852 2.164019 2.852503 3.881662 3.067356 19 H 1.095591 2.145408 3.055977 3.968463 3.596465 20 C 2.922459 2.289753 2.735727 3.025402 3.600401 21 Cl 3.688678 3.353352 3.311349 3.753944 3.448652 22 Cl 4.417888 3.334788 3.393674 3.061404 4.382746 6 7 8 9 10 6 C 0.000000 7 C 1.386696 0.000000 8 C 2.405906 1.391459 0.000000 9 C 2.772594 2.406187 1.392603 0.000000 10 C 2.408845 2.784253 2.413546 1.387174 0.000000 11 H 3.395075 3.863563 3.384193 2.132192 1.079877 12 H 3.856076 3.388884 2.149208 1.083573 2.140436 13 H 3.388918 2.151274 1.083384 2.151583 3.394230 14 H 2.142809 1.083414 2.150601 3.390572 3.867658 15 H 1.084038 2.141850 3.386689 3.856608 3.391737 16 H 4.497747 5.803285 6.263559 5.585271 4.215081 17 H 5.521022 6.552901 6.571336 5.554879 4.287449 18 H 4.351781 5.150559 4.974874 3.913843 2.777573 19 H 4.999349 5.908749 5.740155 4.579951 3.326927 20 C 4.271444 5.421652 5.964670 5.522619 4.396634 21 Cl 3.816077 4.618880 5.064688 4.809554 4.040629 22 Cl 4.636434 5.871138 6.747528 6.593154 5.521672 11 12 13 14 15 11 H 0.000000 12 H 2.446608 0.000000 13 H 4.274698 2.477588 0.000000 14 H 4.946924 4.287420 2.481409 0.000000 15 H 4.294577 4.940052 4.282295 2.462773 0.000000 16 H 3.994204 6.296542 7.343113 6.634881 4.488147 17 H 3.640498 5.933638 7.556324 7.527761 5.878754 18 H 2.180034 4.256267 5.904477 6.167143 4.957027 19 H 2.463951 4.854450 6.697594 6.954564 5.546380 20 C 4.464039 6.287479 6.964730 6.121723 4.205791 21 Cl 4.345809 5.545967 5.930722 5.240599 3.931242 22 Cl 5.786634 7.502942 7.739276 6.337966 4.139479 16 17 18 19 20 16 H 0.000000 17 H 2.394407 0.000000 18 H 3.062427 1.764168 0.000000 19 H 2.709636 1.766098 1.768774 0.000000 20 C 2.488957 2.938247 3.024171 3.974867 0.000000 21 Cl 3.957583 3.939152 3.233064 4.712033 1.769956 22 Cl 3.112394 4.444278 4.689906 5.358682 1.785243 21 22 21 Cl 0.000000 22 Cl 2.883271 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751980 2.670689 0.233498 2 6 0 -0.970908 1.602422 -0.795892 3 6 0 -0.113529 0.622275 -1.199092 4 1 0 -0.481080 -0.016015 -1.996736 5 6 0 1.176006 0.213320 -0.665373 6 6 0 1.595891 -1.107590 -0.909542 7 6 0 2.809613 -1.578691 -0.432187 8 6 0 3.647828 -0.734954 0.290075 9 6 0 3.260905 0.581850 0.526005 10 6 0 2.042856 1.052624 0.058049 11 1 0 1.779219 2.085904 0.228227 12 1 0 3.917282 1.248450 1.072765 13 1 0 4.599967 -1.097003 0.658955 14 1 0 3.104682 -2.602742 -0.627228 15 1 0 0.949813 -1.767034 -1.477746 16 1 0 -1.840344 1.748057 -1.426550 17 1 0 -1.712595 3.055420 0.575366 18 1 0 -0.205753 2.304623 1.102641 19 1 0 -0.188565 3.507329 -0.194188 20 6 0 -2.245750 0.168509 0.453764 21 17 0 -1.241181 -0.715450 1.612299 22 17 0 -3.031067 -1.014534 -0.628260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1058215 0.4371684 0.3945045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.7226445919 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.53D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001264 -0.000082 0.000267 Ang= -0.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52642909 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022638 -0.000000930 -0.000007842 2 6 -0.000275515 -0.000022531 -0.000193876 3 6 0.000310372 -0.000052871 0.000194866 4 1 -0.000000373 0.000023694 0.000007671 5 6 -0.000025153 0.000033489 0.000017141 6 6 0.000019235 -0.000026266 0.000007486 7 6 -0.000003662 -0.000002114 0.000004342 8 6 0.000001791 0.000001871 -0.000002968 9 6 -0.000001974 0.000000594 -0.000000918 10 6 -0.000005911 0.000022612 -0.000010908 11 1 0.000009375 -0.000014575 0.000000616 12 1 -0.000000641 0.000001170 -0.000000288 13 1 0.000000280 -0.000000780 -0.000000212 14 1 -0.000000011 -0.000000497 0.000000058 15 1 0.000000678 0.000000173 -0.000000280 16 1 -0.000027615 0.000017227 -0.000024614 17 1 -0.000003589 -0.000012081 -0.000002227 18 1 -0.000011880 -0.000000085 -0.000000225 19 1 0.000003996 0.000004340 -0.000000613 20 6 -0.000036663 0.000019607 0.000011193 21 17 -0.000000564 0.000005239 0.000001201 22 17 0.000025185 0.000002715 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310372 RMS 0.000062887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373578 RMS 0.000037055 Search for a saddle point. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01774 -0.00081 0.00277 0.00617 0.01370 Eigenvalues --- 0.01575 0.01650 0.01716 0.01991 0.02233 Eigenvalues --- 0.02383 0.02589 0.02618 0.02722 0.02752 Eigenvalues --- 0.02796 0.03158 0.04446 0.04514 0.06525 Eigenvalues --- 0.06912 0.08542 0.09714 0.10961 0.11259 Eigenvalues --- 0.11642 0.11875 0.12144 0.12404 0.12651 Eigenvalues --- 0.12927 0.14413 0.15235 0.16342 0.17099 Eigenvalues --- 0.18245 0.19327 0.19578 0.20366 0.21905 Eigenvalues --- 0.27573 0.30329 0.31815 0.32247 0.32932 Eigenvalues --- 0.33761 0.34576 0.35357 0.35434 0.35475 Eigenvalues --- 0.35593 0.35732 0.35814 0.37142 0.39301 Eigenvalues --- 0.41001 0.44382 0.45423 0.48670 0.50502 Eigenvectors required to have negative eigenvalues: R7 D11 D10 D4 D7 1 0.88123 -0.20897 -0.14377 0.12485 0.12059 A9 D1 A12 D15 D6 1 -0.11847 0.11802 -0.10514 -0.09808 0.09236 RFO step: Lambda0=1.395686492D-09 Lambda=-8.15073406D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11507896 RMS(Int)= 0.01144040 Iteration 2 RMS(Cart)= 0.01543400 RMS(Int)= 0.00023763 Iteration 3 RMS(Cart)= 0.00027014 RMS(Int)= 0.00011297 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83381 0.00001 0.00000 0.00011 0.00011 2.83392 R2 2.05943 0.00000 0.00000 -0.00133 -0.00133 2.05810 R3 2.05952 -0.00001 0.00000 0.00305 0.00305 2.06257 R4 2.07037 -0.00000 0.00000 0.00002 0.00002 2.07039 R5 2.57610 0.00037 0.00000 0.03815 0.03815 2.61426 R6 2.04829 0.00001 0.00000 -0.00082 -0.00082 2.04747 R7 4.32701 0.00003 0.00000 0.04986 0.04986 4.37687 R8 2.05168 0.00000 0.00000 0.00009 0.00009 2.05177 R9 2.74824 -0.00000 0.00000 -0.00408 -0.00408 2.74416 R10 2.65957 0.00001 0.00000 -0.00015 -0.00015 2.65942 R11 2.65854 0.00001 0.00000 0.00173 0.00174 2.66028 R12 2.62048 -0.00000 0.00000 0.00051 0.00051 2.62099 R13 2.04853 -0.00000 0.00000 -0.00005 -0.00005 2.04848 R14 2.62948 0.00000 0.00000 -0.00041 -0.00042 2.62906 R15 2.04736 0.00000 0.00000 0.00002 0.00002 2.04738 R16 2.63164 0.00000 0.00000 0.00155 0.00154 2.63318 R17 2.04730 0.00000 0.00000 -0.00002 -0.00002 2.04728 R18 2.62138 -0.00000 0.00000 -0.00140 -0.00140 2.61998 R19 2.04766 -0.00000 0.00000 0.00002 0.00002 2.04767 R20 2.04067 -0.00000 0.00000 0.00075 0.00075 2.04142 R21 3.34473 0.00000 0.00000 -0.00561 -0.00561 3.33913 R22 3.37362 -0.00001 0.00000 -0.00259 -0.00259 3.37103 A1 1.91573 -0.00000 0.00000 0.00380 0.00378 1.91952 A2 1.96203 0.00001 0.00000 -0.01008 -0.01007 1.95196 A3 1.92955 0.00000 0.00000 0.00760 0.00759 1.93714 A4 1.88619 -0.00000 0.00000 0.00261 0.00261 1.88880 A5 1.88196 -0.00000 0.00000 -0.00019 -0.00022 1.88173 A6 1.88606 -0.00000 0.00000 -0.00358 -0.00357 1.88250 A7 2.24389 -0.00000 0.00000 -0.00638 -0.00661 2.23727 A8 2.00511 -0.00001 0.00000 0.01301 0.01295 2.01807 A9 1.72415 0.00001 0.00000 0.00642 0.00648 1.73064 A10 2.01419 0.00002 0.00000 -0.00664 -0.00635 2.00784 A11 1.63217 -0.00000 0.00000 0.02862 0.02866 1.66083 A12 1.52587 -0.00000 0.00000 -0.04103 -0.04094 1.48494 A13 2.01206 0.00000 0.00000 -0.00213 -0.00225 2.00981 A14 2.28012 0.00001 0.00000 -0.00796 -0.00809 2.27203 A15 1.98721 -0.00001 0.00000 0.00774 0.00761 1.99482 A16 2.05420 0.00000 0.00000 0.00527 0.00521 2.05941 A17 2.17403 0.00000 0.00000 -0.00660 -0.00666 2.16737 A18 2.05479 -0.00000 0.00000 0.00099 0.00096 2.05574 A19 2.11795 0.00000 0.00000 -0.00091 -0.00090 2.11706 A20 2.07610 0.00000 0.00000 0.00059 0.00059 2.07668 A21 2.08911 -0.00000 0.00000 0.00030 0.00030 2.08941 A22 2.09433 0.00000 0.00000 0.00017 0.00017 2.09449 A23 2.09154 -0.00000 0.00000 -0.00006 -0.00006 2.09148 A24 2.09731 -0.00000 0.00000 -0.00010 -0.00010 2.09721 A25 2.08740 0.00000 0.00000 0.00042 0.00041 2.08781 A26 2.09847 -0.00000 0.00000 -0.00012 -0.00011 2.09835 A27 2.09728 -0.00000 0.00000 -0.00033 -0.00032 2.09695 A28 2.10333 0.00000 0.00000 -0.00014 -0.00015 2.10318 A29 2.09311 -0.00000 0.00000 -0.00051 -0.00050 2.09260 A30 2.08672 -0.00000 0.00000 0.00065 0.00065 2.08737 A31 2.10836 -0.00000 0.00000 -0.00062 -0.00062 2.10775 A32 2.09607 0.00000 0.00000 -0.00076 -0.00077 2.09531 A33 2.07824 -0.00000 0.00000 0.00126 0.00125 2.07949 A34 1.93263 0.00001 0.00000 0.04419 0.04451 1.97713 A35 1.90617 -0.00002 0.00000 -0.05644 -0.05608 1.85009 A36 1.89171 -0.00001 0.00000 0.00299 0.00367 1.89538 D1 -2.78750 -0.00001 0.00000 -0.16825 -0.16822 -2.95572 D2 0.57971 -0.00001 0.00000 -0.16772 -0.16773 0.41198 D3 -1.01269 -0.00001 0.00000 -0.12713 -0.12712 -1.13981 D4 -0.68761 -0.00001 0.00000 -0.16897 -0.16894 -0.85655 D5 2.67961 -0.00001 0.00000 -0.16844 -0.16846 2.51115 D6 1.08721 -0.00000 0.00000 -0.12784 -0.12785 0.95936 D7 1.42174 -0.00001 0.00000 -0.17508 -0.17507 1.24667 D8 -1.49422 -0.00000 0.00000 -0.17455 -0.17459 -1.66881 D9 -3.08663 -0.00000 0.00000 -0.13396 -0.13398 3.06258 D10 -3.09728 0.00000 0.00000 -0.02331 -0.02330 -3.12058 D11 0.14493 0.00002 0.00000 0.00723 0.00718 0.15211 D12 -0.18229 -0.00000 0.00000 -0.02173 -0.02169 -0.20398 D13 3.05992 0.00001 0.00000 0.00881 0.00879 3.06871 D14 1.36788 -0.00001 0.00000 -0.05398 -0.05395 1.31393 D15 -1.67310 0.00001 0.00000 -0.02344 -0.02347 -1.69657 D16 -1.31878 0.00000 0.00000 -0.22717 -0.22745 -1.54623 D17 2.88256 0.00002 0.00000 -0.22237 -0.22229 2.66027 D18 0.94846 -0.00000 0.00000 -0.22518 -0.22509 0.72337 D19 -1.13338 0.00002 0.00000 -0.22039 -0.21993 -1.35331 D20 2.96097 0.00001 0.00000 -0.23434 -0.23470 2.72627 D21 0.87913 0.00003 0.00000 -0.22955 -0.22953 0.64959 D22 2.71283 0.00001 0.00000 0.04509 0.04504 2.75788 D23 -0.44877 0.00000 0.00000 0.02504 0.02500 -0.42377 D24 -0.32928 0.00002 0.00000 0.07572 0.07576 -0.25353 D25 2.79230 0.00002 0.00000 0.05567 0.05572 2.84801 D26 -3.13778 -0.00000 0.00000 -0.01412 -0.01419 3.13122 D27 -0.00298 -0.00000 0.00000 -0.01570 -0.01576 -0.01874 D28 0.02243 0.00001 0.00000 0.00463 0.00464 0.02707 D29 -3.12596 0.00000 0.00000 0.00305 0.00307 -3.12288 D30 -3.13549 0.00000 0.00000 0.01149 0.01143 -3.12406 D31 -0.02876 -0.00000 0.00000 0.00750 0.00746 -0.02130 D32 -0.01392 -0.00001 0.00000 -0.00852 -0.00852 -0.02244 D33 3.09282 -0.00001 0.00000 -0.01251 -0.01250 3.08032 D34 -0.01446 -0.00000 0.00000 0.00249 0.00248 -0.01198 D35 3.13225 -0.00000 0.00000 0.00113 0.00113 3.13338 D36 3.13398 0.00000 0.00000 0.00408 0.00406 3.13804 D37 -0.00250 0.00000 0.00000 0.00272 0.00271 0.00021 D38 -0.00257 -0.00000 0.00000 -0.00584 -0.00583 -0.00840 D39 -3.13423 0.00000 0.00000 -0.00342 -0.00342 -3.13764 D40 3.13389 -0.00000 0.00000 -0.00447 -0.00448 3.12941 D41 0.00223 0.00000 0.00000 -0.00206 -0.00206 0.00017 D42 0.01095 0.00000 0.00000 0.00196 0.00197 0.01292 D43 -3.12280 0.00000 0.00000 0.00211 0.00211 -3.12069 D44 -3.14057 -0.00000 0.00000 -0.00045 -0.00045 -3.14101 D45 0.00886 0.00000 0.00000 -0.00030 -0.00030 0.00856 D46 -0.00246 0.00000 0.00000 0.00535 0.00534 0.00288 D47 -3.10954 0.00001 0.00000 0.00934 0.00932 -3.10022 D48 3.13132 -0.00000 0.00000 0.00520 0.00520 3.13652 D49 0.02424 0.00001 0.00000 0.00919 0.00917 0.03341 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.726371 0.001800 NO RMS Displacement 0.125099 0.001200 NO Predicted change in Energy=-2.409113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051052 0.196096 -0.064244 2 6 0 0.085554 -0.092796 1.406907 3 6 0 1.173924 -0.057439 2.260141 4 1 0 0.961529 -0.326120 3.290456 5 6 0 2.526744 0.419384 2.033754 6 6 0 3.296477 0.779875 3.155390 7 6 0 4.600506 1.232229 3.019139 8 6 0 5.176944 1.323306 1.756220 9 6 0 4.440467 0.948453 0.634302 10 6 0 3.134956 0.500910 0.766782 11 1 0 2.597132 0.179387 -0.113195 12 1 0 4.891595 0.999174 -0.349599 13 1 0 6.196487 1.672698 1.645961 14 1 0 5.169042 1.510655 3.898376 15 1 0 2.853121 0.707637 4.141946 16 1 0 -0.799259 -0.569366 1.811760 17 1 0 -0.980786 0.264980 -0.405868 18 1 0 0.553835 1.134293 -0.305693 19 1 0 0.539706 -0.602945 -0.632658 20 6 0 -0.857399 1.872166 2.190660 21 17 0 0.329739 3.147122 2.486372 22 17 0 -1.644058 1.457507 3.737085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499645 0.000000 3 C 2.593817 1.383405 0.000000 4 H 3.515066 2.090342 1.085749 0.000000 5 C 3.252769 2.571902 1.452148 2.141255 0.000000 6 C 4.608647 3.758827 2.451081 2.587170 1.407306 7 C 5.592706 4.973910 3.739089 3.967899 2.435609 8 C 5.555129 5.296189 4.264335 4.779561 2.813833 9 C 4.507878 4.543830 3.784900 4.558804 2.429138 10 C 3.208423 3.171924 2.527354 3.431719 1.407759 11 H 2.546605 2.948359 2.777468 3.809931 2.161467 12 H 4.914999 5.232184 4.663501 5.518317 3.407205 13 H 6.547635 6.365346 5.347591 5.839899 3.897203 14 H 6.604865 5.883904 4.593876 4.631034 3.413125 15 H 5.079892 3.972475 2.635571 2.317716 2.152693 16 H 2.197351 1.083474 2.087239 2.312160 3.476953 17 H 1.089102 2.133364 3.443013 4.217203 4.275321 18 H 1.091467 2.158248 2.896246 3.902731 3.142686 19 H 1.095602 2.150891 3.011328 3.955425 3.478970 20 C 2.952810 2.316140 2.802584 3.057861 3.686139 21 Cl 3.910481 3.423732 3.321602 3.620652 3.531607 22 Cl 4.349098 3.290095 3.523840 3.189026 4.623270 6 7 8 9 10 6 C 0.000000 7 C 1.386968 0.000000 8 C 2.406065 1.391237 0.000000 9 C 2.773628 2.406988 1.393418 0.000000 10 C 2.410261 2.784920 2.413511 1.386436 0.000000 11 H 3.396073 3.864389 3.385069 2.132627 1.080273 12 H 3.857128 3.389313 2.149641 1.083582 2.140176 13 H 3.389036 2.150996 1.083375 2.152114 3.393968 14 H 2.143027 1.083425 2.150347 3.391323 3.868329 15 H 1.084010 2.142253 3.386871 3.857620 3.393214 16 H 4.516729 5.819018 6.268994 5.580762 4.208980 17 H 5.589513 6.619447 6.611529 5.562290 4.286036 18 H 4.430214 5.238287 5.065604 4.003003 2.865931 19 H 4.884801 5.761388 5.560679 4.384970 3.148373 20 C 4.402101 5.557394 6.074807 5.598471 4.454960 21 Cl 3.853956 4.710638 5.230184 5.016213 4.222401 22 Cl 5.020602 6.289736 7.104076 6.848930 5.707605 11 12 13 14 15 11 H 0.000000 12 H 2.447958 0.000000 13 H 4.275507 2.477627 0.000000 14 H 4.947696 4.287642 2.480982 0.000000 15 H 4.295440 4.941088 4.282451 2.463261 0.000000 16 H 3.975116 6.286303 7.348115 6.655904 4.516678 17 H 3.590889 5.918367 7.596376 7.609114 5.964680 18 H 2.263617 4.340086 5.994861 6.254277 5.024962 19 H 2.261612 4.646057 6.509211 6.813833 5.465012 20 C 4.484087 6.345547 7.077697 6.274152 4.351046 21 Cl 4.550414 5.785062 6.107287 5.300060 3.880653 22 Cl 5.869066 7.721775 8.117466 6.815216 4.577208 16 17 18 19 20 16 H 0.000000 17 H 2.376333 0.000000 18 H 3.035938 1.766579 0.000000 19 H 2.787316 1.765396 1.767795 0.000000 20 C 2.471441 3.056179 2.961050 4.006145 0.000000 21 Cl 3.942336 4.288271 3.449250 4.882154 1.766990 22 Cl 2.920406 4.361893 4.612944 5.301786 1.783873 21 22 21 Cl 0.000000 22 Cl 2.883566 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684465 2.627093 0.443992 2 6 0 -0.922673 1.611688 -0.633573 3 6 0 -0.049667 0.650710 -1.111267 4 1 0 -0.437730 0.033905 -1.916133 5 6 0 1.250771 0.236741 -0.615057 6 6 0 1.718267 -1.041383 -0.973326 7 6 0 2.955571 -1.501453 -0.547776 8 6 0 3.767407 -0.689179 0.237510 9 6 0 3.334010 0.589115 0.583551 10 6 0 2.095459 1.049856 0.164128 11 1 0 1.797574 2.058168 0.412246 12 1 0 3.970977 1.232717 1.178697 13 1 0 4.736092 -1.043533 0.568844 14 1 0 3.288748 -2.492593 -0.831403 15 1 0 1.090951 -1.676981 -1.587791 16 1 0 -1.806471 1.770379 -1.239901 17 1 0 -1.622499 3.110034 0.714182 18 1 0 -0.262647 2.173894 1.342870 19 1 0 0.007446 3.405447 0.103747 20 6 0 -2.244872 0.122459 0.549006 21 17 0 -1.313265 -1.110863 1.405322 22 17 0 -3.279753 -0.683568 -0.659938 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1639669 0.4095535 0.3674550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 821.2053119740 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.47D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998080 -0.061562 0.001438 0.006601 Ang= -7.10 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52527406 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000869291 -0.000244945 0.000022452 2 6 0.014137145 -0.000387526 0.011450906 3 6 -0.015637965 0.002683716 -0.010702930 4 1 0.000054026 -0.000961635 -0.000259860 5 6 0.000006098 -0.002245487 -0.000415122 6 6 -0.000092300 0.000719964 0.000018534 7 6 -0.000267172 0.000183976 0.000106821 8 6 -0.000002700 -0.000151500 -0.000271147 9 6 0.000213261 0.000246792 0.000214719 10 6 0.000091837 0.000032630 -0.000148261 11 1 0.000361504 0.000834082 0.000410566 12 1 0.000018504 -0.000083227 0.000006243 13 1 0.000006604 -0.000006884 0.000004431 14 1 -0.000008016 0.000038797 -0.000007158 15 1 0.000017726 -0.000163631 0.000017863 16 1 0.000440870 -0.000390344 -0.000485661 17 1 -0.000073155 0.000737497 -0.000004684 18 1 -0.000109026 -0.000496678 -0.000249097 19 1 -0.000648462 -0.000127144 0.000070157 20 6 -0.000358109 -0.001035778 -0.000281742 21 17 0.000330311 0.000314856 -0.000040037 22 17 0.000649730 0.000502470 0.000543006 ------------------------------------------------------------------- Cartesian Forces: Max 0.015637965 RMS 0.003281650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018759678 RMS 0.001890595 Search for a saddle point. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01778 0.00034 0.00407 0.00617 0.01380 Eigenvalues --- 0.01592 0.01651 0.01716 0.01999 0.02233 Eigenvalues --- 0.02386 0.02597 0.02624 0.02724 0.02752 Eigenvalues --- 0.02797 0.03169 0.04446 0.04514 0.06529 Eigenvalues --- 0.06913 0.08545 0.09724 0.10961 0.11269 Eigenvalues --- 0.11651 0.11875 0.12144 0.12403 0.12661 Eigenvalues --- 0.12935 0.14413 0.15232 0.16348 0.17095 Eigenvalues --- 0.18243 0.19327 0.19578 0.20363 0.21900 Eigenvalues --- 0.27587 0.30383 0.31937 0.32306 0.32938 Eigenvalues --- 0.33774 0.34581 0.35374 0.35435 0.35476 Eigenvalues --- 0.35595 0.35733 0.35814 0.37385 0.39344 Eigenvalues --- 0.40999 0.44384 0.45425 0.48722 0.50507 Eigenvectors required to have negative eigenvalues: R7 D11 D10 A9 D4 1 -0.88377 0.20702 0.14356 0.11771 -0.11365 D7 D1 A12 D15 D2 1 -0.10916 -0.10706 0.10610 0.09830 0.09673 RFO step: Lambda0=2.397955203D-05 Lambda=-1.94133056D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10261014 RMS(Int)= 0.00486861 Iteration 2 RMS(Cart)= 0.00545623 RMS(Int)= 0.00007971 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00007910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83392 0.00013 0.00000 0.00222 0.00222 2.83614 R2 2.05810 0.00012 0.00000 0.00062 0.00062 2.05873 R3 2.06257 -0.00042 0.00000 -0.00194 -0.00194 2.06063 R4 2.07039 -0.00023 0.00000 -0.00067 -0.00067 2.06972 R5 2.61426 -0.01876 0.00000 -0.04994 -0.04994 2.56432 R6 2.04747 -0.00037 0.00000 0.00042 0.00042 2.04789 R7 4.37687 -0.00036 0.00000 -0.02497 -0.02497 4.35190 R8 2.05177 -0.00002 0.00000 0.00052 0.00052 2.05228 R9 2.74416 0.00014 0.00000 0.00259 0.00259 2.74676 R10 2.65942 0.00019 0.00000 0.00112 0.00113 2.66056 R11 2.66028 0.00019 0.00000 -0.00071 -0.00070 2.65958 R12 2.62099 -0.00016 0.00000 -0.00102 -0.00103 2.61996 R13 2.04848 0.00002 0.00000 0.00010 0.00010 2.04858 R14 2.62906 -0.00004 0.00000 0.00036 0.00035 2.62940 R15 2.04738 -0.00000 0.00000 -0.00002 -0.00002 2.04736 R16 2.63318 -0.00033 0.00000 -0.00166 -0.00167 2.63151 R17 2.04728 0.00000 0.00000 0.00001 0.00001 2.04729 R18 2.61998 0.00019 0.00000 0.00122 0.00123 2.62121 R19 2.04767 -0.00000 0.00000 -0.00002 -0.00002 2.04766 R20 2.04142 -0.00076 0.00000 -0.00201 -0.00201 2.03941 R21 3.33913 0.00044 0.00000 0.00469 0.00469 3.34381 R22 3.37103 0.00007 0.00000 0.00095 0.00095 3.37198 A1 1.91952 0.00002 0.00000 -0.00081 -0.00081 1.91871 A2 1.95196 0.00045 0.00000 0.00699 0.00699 1.95896 A3 1.93714 -0.00003 0.00000 -0.00388 -0.00388 1.93325 A4 1.88880 -0.00038 0.00000 -0.00660 -0.00660 1.88221 A5 1.88173 -0.00002 0.00000 0.00168 0.00167 1.88341 A6 1.88250 -0.00006 0.00000 0.00243 0.00243 1.88493 A7 2.23727 0.00100 0.00000 0.01273 0.01258 2.24985 A8 2.01807 -0.00035 0.00000 -0.01130 -0.01133 2.00674 A9 1.73064 0.00065 0.00000 -0.00601 -0.00585 1.72479 A10 2.00784 -0.00061 0.00000 -0.00156 -0.00136 2.00648 A11 1.66083 -0.00155 0.00000 -0.02435 -0.02424 1.63658 A12 1.48494 0.00064 0.00000 0.03447 0.03450 1.51944 A13 2.00981 -0.00115 0.00000 -0.00213 -0.00228 2.00754 A14 2.27203 0.00205 0.00000 0.01980 0.01966 2.29169 A15 1.99482 -0.00087 0.00000 -0.01437 -0.01452 1.98030 A16 2.05941 -0.00149 0.00000 -0.00981 -0.00994 2.04946 A17 2.16737 0.00199 0.00000 0.01372 0.01359 2.18096 A18 2.05574 -0.00048 0.00000 -0.00296 -0.00304 2.05270 A19 2.11706 0.00032 0.00000 0.00279 0.00281 2.11987 A20 2.07668 -0.00019 0.00000 -0.00171 -0.00172 2.07496 A21 2.08941 -0.00013 0.00000 -0.00105 -0.00107 2.08835 A22 2.09449 0.00001 0.00000 -0.00059 -0.00060 2.09389 A23 2.09148 0.00000 0.00000 0.00028 0.00028 2.09176 A24 2.09721 -0.00001 0.00000 0.00032 0.00032 2.09753 A25 2.08781 -0.00009 0.00000 -0.00099 -0.00101 2.08681 A26 2.09835 0.00004 0.00000 0.00044 0.00044 2.09880 A27 2.09695 0.00005 0.00000 0.00061 0.00061 2.09756 A28 2.10318 0.00012 0.00000 0.00113 0.00113 2.10432 A29 2.09260 -0.00005 0.00000 0.00025 0.00025 2.09286 A30 2.08737 -0.00007 0.00000 -0.00137 -0.00137 2.08600 A31 2.10775 0.00012 0.00000 0.00094 0.00094 2.10868 A32 2.09531 0.00019 0.00000 0.00303 0.00299 2.09830 A33 2.07949 -0.00030 0.00000 -0.00355 -0.00358 2.07591 A34 1.97713 -0.00050 0.00000 -0.03049 -0.03035 1.94678 A35 1.85009 0.00081 0.00000 0.03463 0.03478 1.88487 A36 1.89538 -0.00064 0.00000 -0.00470 -0.00440 1.89098 D1 -2.95572 0.00080 0.00000 0.03267 0.03270 -2.92303 D2 0.41198 0.00064 0.00000 0.03396 0.03395 0.44593 D3 -1.13981 -0.00033 0.00000 -0.00005 -0.00005 -1.13987 D4 -0.85655 0.00063 0.00000 0.02838 0.02840 -0.82815 D5 2.51115 0.00047 0.00000 0.02968 0.02966 2.54081 D6 0.95936 -0.00050 0.00000 -0.00433 -0.00435 0.95501 D7 1.24667 0.00084 0.00000 0.03355 0.03358 1.28025 D8 -1.66881 0.00068 0.00000 0.03485 0.03484 -1.63398 D9 3.06258 -0.00029 0.00000 0.00084 0.00083 3.06341 D10 -3.12058 0.00057 0.00000 0.04185 0.04185 -3.07873 D11 0.15211 0.00032 0.00000 0.01014 0.01006 0.16217 D12 -0.20398 0.00075 0.00000 0.03948 0.03951 -0.16447 D13 3.06871 0.00050 0.00000 0.00778 0.00772 3.07643 D14 1.31393 0.00070 0.00000 0.06622 0.06631 1.38025 D15 -1.69657 0.00045 0.00000 0.03451 0.03453 -1.66204 D16 -1.54623 -0.00007 0.00000 0.11001 0.10985 -1.43638 D17 2.66027 0.00047 0.00000 0.11051 0.11051 2.77078 D18 0.72337 0.00070 0.00000 0.11481 0.11493 0.83830 D19 -1.35331 0.00124 0.00000 0.11530 0.11558 -1.23773 D20 2.72627 0.00021 0.00000 0.11659 0.11639 2.84267 D21 0.64959 0.00075 0.00000 0.11709 0.11705 0.76664 D22 2.75788 0.00001 0.00000 0.04394 0.04386 2.80173 D23 -0.42377 0.00055 0.00000 0.07234 0.07231 -0.35146 D24 -0.25353 -0.00022 0.00000 0.01174 0.01176 -0.24176 D25 2.84801 0.00032 0.00000 0.04014 0.04022 2.88823 D26 3.13122 0.00035 0.00000 0.01563 0.01544 -3.13653 D27 -0.01874 0.00041 0.00000 0.01963 0.01946 0.00072 D28 0.02707 -0.00021 0.00000 -0.01133 -0.01129 0.01579 D29 -3.12288 -0.00016 0.00000 -0.00733 -0.00726 -3.13014 D30 -3.12406 -0.00027 0.00000 -0.01478 -0.01495 -3.13901 D31 -0.02130 -0.00004 0.00000 -0.00231 -0.00243 -0.02373 D32 -0.02244 0.00025 0.00000 0.01341 0.01340 -0.00904 D33 3.08032 0.00048 0.00000 0.02588 0.02593 3.10624 D34 -0.01198 0.00002 0.00000 0.00124 0.00121 -0.01077 D35 3.13338 0.00004 0.00000 0.00129 0.00128 3.13466 D36 3.13804 -0.00004 0.00000 -0.00278 -0.00285 3.13519 D37 0.00021 -0.00001 0.00000 -0.00274 -0.00277 -0.00256 D38 -0.00840 0.00014 0.00000 0.00702 0.00703 -0.00137 D39 -3.13764 0.00002 0.00000 0.00154 0.00155 -3.13609 D40 3.12941 0.00011 0.00000 0.00697 0.00695 3.13637 D41 0.00017 -0.00001 0.00000 0.00149 0.00147 0.00164 D42 0.01292 -0.00010 0.00000 -0.00492 -0.00491 0.00801 D43 -3.12069 -0.00015 0.00000 -0.00759 -0.00761 -3.12830 D44 -3.14101 0.00002 0.00000 0.00055 0.00057 -3.14045 D45 0.00856 -0.00003 0.00000 -0.00212 -0.00213 0.00643 D46 0.00288 -0.00010 0.00000 -0.00548 -0.00552 -0.00263 D47 -3.10022 -0.00033 0.00000 -0.01798 -0.01803 -3.11825 D48 3.13652 -0.00005 0.00000 -0.00281 -0.00282 3.13370 D49 0.03341 -0.00028 0.00000 -0.01531 -0.01533 0.01808 Item Value Threshold Converged? Maximum Force 0.018760 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.518631 0.001800 NO RMS Displacement 0.104214 0.001200 NO Predicted change in Energy=-1.067434D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014898 0.136473 -0.063034 2 6 0 0.081163 -0.124170 1.413495 3 6 0 1.155546 -0.072021 2.240765 4 1 0 0.958791 -0.363763 3.268197 5 6 0 2.510047 0.409140 2.025050 6 6 0 3.276337 0.721592 3.164073 7 6 0 4.575717 1.192658 3.055057 8 6 0 5.153704 1.353616 1.799640 9 6 0 4.419430 1.037278 0.659497 10 6 0 3.116581 0.573267 0.765714 11 1 0 2.579118 0.315297 -0.133882 12 1 0 4.868249 1.148746 -0.320435 13 1 0 6.170484 1.716544 1.709349 14 1 0 5.139611 1.431122 3.948894 15 1 0 2.833164 0.592485 4.144951 16 1 0 -0.797402 -0.599038 1.834231 17 1 0 -1.024115 0.226071 -0.378126 18 1 0 0.529517 1.056078 -0.343303 19 1 0 0.466955 -0.688666 -0.623710 20 6 0 -0.784907 1.873352 2.164020 21 17 0 0.449926 3.139810 2.211924 22 17 0 -1.395505 1.621335 3.821624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500821 0.000000 3 C 2.579154 1.356979 0.000000 4 H 3.498325 2.065807 1.086022 0.000000 5 C 3.264998 2.560839 1.453521 2.132883 0.000000 6 C 4.625318 3.740183 2.445419 2.561222 1.407906 7 C 5.624863 4.962839 3.736316 3.943352 2.437582 8 C 5.599850 5.297512 4.267588 4.764803 2.816339 9 C 4.553395 4.553903 3.792611 4.554586 2.430028 10 C 3.240069 3.181163 2.537289 3.434605 1.407391 11 H 2.571423 2.971074 2.795625 3.828932 2.162074 12 H 4.964470 5.248144 4.672706 5.518136 3.407262 13 H 6.597667 6.368327 5.350792 5.824039 3.899715 14 H 6.635840 5.868141 4.588019 4.600458 3.414708 15 H 5.085048 3.943089 2.623337 2.279557 2.152208 16 H 2.190987 1.083696 2.063255 2.279436 3.462954 17 H 1.089431 2.134061 3.420288 4.192314 4.277741 18 H 1.090438 2.163410 2.888239 3.904249 3.154382 19 H 1.095247 2.148882 3.009921 3.936294 3.520701 20 C 2.935338 2.302924 2.748767 3.043743 3.608317 21 Cl 3.792719 3.380391 3.288555 3.694548 3.425723 22 Cl 4.391426 3.320606 3.445930 3.128835 4.466591 6 7 8 9 10 6 C 0.000000 7 C 1.386425 0.000000 8 C 2.405336 1.391420 0.000000 9 C 2.771140 2.405676 1.392535 0.000000 10 C 2.408246 2.784568 2.414087 1.387085 0.000000 11 H 3.395246 3.863354 3.383062 2.130131 1.079207 12 H 3.854664 3.388429 2.148993 1.083573 2.139914 13 H 3.388545 2.151435 1.083380 2.151693 3.394680 14 H 2.142701 1.083414 2.150697 3.390266 3.867971 15 H 1.084063 2.141160 3.385958 3.855188 3.391156 16 H 4.484183 5.794048 6.263363 5.592215 4.223185 17 H 5.593443 6.639214 6.646764 5.600617 4.309789 18 H 4.467503 5.285758 5.105276 4.017137 2.855858 19 H 4.922272 5.827061 5.657664 4.499730 3.247075 20 C 4.338243 5.476639 5.972437 5.481581 4.343626 21 Cl 3.839657 4.639442 5.048366 4.752645 3.973628 22 Cl 4.802918 6.035469 6.859464 6.644821 5.549411 11 12 13 14 15 11 H 0.000000 12 H 2.443269 0.000000 13 H 4.273045 2.477546 0.000000 14 H 4.946741 4.287253 2.481880 0.000000 15 H 4.295321 4.938691 4.281749 2.462001 0.000000 16 H 4.013772 6.308481 7.343634 6.621289 4.465441 17 H 3.612604 5.964446 7.638149 7.626714 5.955761 18 H 2.189401 4.339782 6.039049 6.310038 5.066175 19 H 2.389373 4.779064 6.615017 6.872840 5.475438 20 C 4.361714 6.217374 6.972000 6.203326 4.319160 21 Cl 4.244306 5.467975 5.916338 5.284868 3.988143 22 Cl 5.757551 7.524268 7.855888 6.539123 4.364025 16 17 18 19 20 16 H 0.000000 17 H 2.372072 0.000000 18 H 3.040029 1.761788 0.000000 19 H 2.765521 1.766450 1.768240 0.000000 20 C 2.494319 3.038628 2.946577 3.987798 0.000000 21 Cl 3.959477 4.167857 3.298099 4.764277 1.769470 22 Cl 3.039327 4.441012 4.622969 5.344704 1.784375 21 22 21 Cl 0.000000 22 Cl 2.881409 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782669 2.680154 0.252796 2 6 0 -0.978882 1.596329 -0.766659 3 6 0 -0.106741 0.638573 -1.170969 4 1 0 -0.464972 0.000156 -1.973177 5 6 0 1.190016 0.239865 -0.649265 6 6 0 1.667194 -1.036340 -1.003950 7 6 0 2.890447 -1.503754 -0.548591 8 6 0 3.681305 -0.700828 0.267438 9 6 0 3.235952 0.570739 0.619476 10 6 0 2.008977 1.037547 0.171561 11 1 0 1.699362 2.035307 0.442303 12 1 0 3.852823 1.205489 1.244530 13 1 0 4.640241 -1.059521 0.621687 14 1 0 3.229401 -2.492813 -0.832594 15 1 0 1.057893 -1.663914 -1.644338 16 1 0 -1.854960 1.711411 -1.394066 17 1 0 -1.740773 3.136766 0.498564 18 1 0 -0.345463 2.302587 1.177647 19 1 0 -0.125442 3.465070 -0.136468 20 6 0 -2.227264 0.137341 0.504702 21 17 0 -1.200518 -0.861683 1.543340 22 17 0 -3.118194 -0.938217 -0.605889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1224776 0.4295904 0.3882696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 827.9029589202 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.44D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999222 0.038021 -0.002436 -0.010199 Ang= 4.52 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52616147 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324306 0.000380750 0.000060224 2 6 -0.004403951 -0.000644730 -0.003565262 3 6 0.004306844 0.000402331 0.003927827 4 1 0.000113160 -0.000030333 0.000039453 5 6 0.000362655 0.000009919 -0.000001823 6 6 -0.000099976 -0.000047886 0.000002565 7 6 0.000101954 -0.000004356 -0.000067102 8 6 0.000011397 0.000023035 0.000101429 9 6 -0.000100273 -0.000006685 -0.000072986 10 6 -0.000043981 -0.000045213 0.000062672 11 1 -0.000181016 -0.000096668 -0.000140607 12 1 -0.000003444 0.000003870 -0.000002022 13 1 0.000002081 -0.000008728 -0.000002789 14 1 -0.000005908 0.000000810 0.000002461 15 1 0.000010780 0.000025651 -0.000001063 16 1 -0.000242980 -0.000247017 -0.000492047 17 1 0.000027697 0.000210520 0.000063636 18 1 0.000288366 -0.000119878 -0.000039576 19 1 -0.000138867 -0.000160882 0.000003256 20 6 -0.000376064 0.000216366 0.000336254 21 17 -0.000217304 0.000212798 -0.000343400 22 17 0.000264522 -0.000073675 0.000128899 ------------------------------------------------------------------- Cartesian Forces: Max 0.004403951 RMS 0.001017606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005898379 RMS 0.000610728 Search for a saddle point. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01658 -0.00021 0.00107 0.00614 0.01388 Eigenvalues --- 0.01627 0.01658 0.01717 0.01980 0.02233 Eigenvalues --- 0.02378 0.02574 0.02614 0.02718 0.02751 Eigenvalues --- 0.02795 0.03152 0.04445 0.04513 0.06530 Eigenvalues --- 0.06908 0.08542 0.09720 0.10961 0.11277 Eigenvalues --- 0.11650 0.11876 0.12144 0.12404 0.12663 Eigenvalues --- 0.12939 0.14417 0.15244 0.16344 0.17106 Eigenvalues --- 0.18248 0.19330 0.19579 0.20367 0.21900 Eigenvalues --- 0.27598 0.30470 0.31973 0.32520 0.32955 Eigenvalues --- 0.33794 0.34589 0.35406 0.35437 0.35476 Eigenvalues --- 0.35600 0.35735 0.35814 0.37894 0.39561 Eigenvalues --- 0.40999 0.44393 0.45431 0.48878 0.50524 Eigenvectors required to have negative eigenvalues: R7 D11 D10 A9 D8 1 -0.88150 0.21484 0.14343 0.11893 0.11090 D2 D5 A12 D15 D4 1 0.11082 0.10682 0.10677 0.10370 -0.09925 RFO step: Lambda0=2.704174169D-08 Lambda=-1.32782080D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08724306 RMS(Int)= 0.04147314 Iteration 2 RMS(Cart)= 0.07069078 RMS(Int)= 0.00569599 Iteration 3 RMS(Cart)= 0.00598083 RMS(Int)= 0.00020141 Iteration 4 RMS(Cart)= 0.00002976 RMS(Int)= 0.00020098 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83614 -0.00006 0.00000 -0.00489 -0.00489 2.83126 R2 2.05873 -0.00003 0.00000 0.00056 0.00056 2.05929 R3 2.06063 0.00004 0.00000 -0.00085 -0.00085 2.05978 R4 2.06972 0.00006 0.00000 0.00165 0.00165 2.07137 R5 2.56432 0.00590 0.00000 0.05210 0.05210 2.61641 R6 2.04789 0.00011 0.00000 0.00030 0.00030 2.04819 R7 4.35190 0.00047 0.00000 0.00164 0.00164 4.35354 R8 2.05228 0.00003 0.00000 -0.00141 -0.00141 2.05088 R9 2.74676 0.00002 0.00000 -0.00058 -0.00058 2.74618 R10 2.66056 -0.00007 0.00000 0.00014 0.00014 2.66070 R11 2.65958 -0.00011 0.00000 -0.00050 -0.00050 2.65908 R12 2.61996 0.00009 0.00000 -0.00023 -0.00023 2.61973 R13 2.04858 -0.00001 0.00000 0.00002 0.00002 2.04860 R14 2.62940 0.00001 0.00000 0.00029 0.00028 2.62969 R15 2.04736 -0.00000 0.00000 -0.00002 -0.00002 2.04734 R16 2.63151 0.00011 0.00000 -0.00009 -0.00009 2.63141 R17 2.04729 -0.00000 0.00000 -0.00002 -0.00002 2.04727 R18 2.62121 -0.00007 0.00000 0.00006 0.00006 2.62127 R19 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04764 R20 2.03941 0.00023 0.00000 -0.00018 -0.00018 2.03923 R21 3.34381 -0.00001 0.00000 0.00198 0.00198 3.34579 R22 3.37198 0.00004 0.00000 0.00009 0.00009 3.37206 A1 1.91871 0.00000 0.00000 -0.00389 -0.00390 1.91481 A2 1.95896 -0.00000 0.00000 0.00564 0.00565 1.96461 A3 1.93325 -0.00008 0.00000 -0.00584 -0.00585 1.92740 A4 1.88221 0.00004 0.00000 -0.00057 -0.00056 1.88165 A5 1.88341 0.00004 0.00000 0.00284 0.00283 1.88623 A6 1.88493 0.00001 0.00000 0.00197 0.00198 1.88691 A7 2.24985 -0.00052 0.00000 -0.00657 -0.00674 2.24311 A8 2.00674 0.00014 0.00000 -0.00176 -0.00158 2.00516 A9 1.72479 -0.00010 0.00000 -0.02921 -0.02932 1.69547 A10 2.00648 0.00036 0.00000 0.01040 0.01033 2.01681 A11 1.63658 0.00037 0.00000 0.00048 0.00026 1.63684 A12 1.51944 -0.00013 0.00000 0.02481 0.02481 1.54424 A13 2.00754 0.00057 0.00000 0.00345 0.00266 2.01020 A14 2.29169 -0.00093 0.00000 -0.00376 -0.00454 2.28715 A15 1.98030 0.00036 0.00000 0.00618 0.00539 1.98570 A16 2.04946 0.00050 0.00000 -0.00107 -0.00110 2.04836 A17 2.18096 -0.00069 0.00000 0.00059 0.00056 2.18152 A18 2.05270 0.00019 0.00000 0.00063 0.00059 2.05329 A19 2.11987 -0.00014 0.00000 -0.00053 -0.00054 2.11933 A20 2.07496 0.00009 0.00000 0.00057 0.00057 2.07554 A21 2.08835 0.00005 0.00000 -0.00002 -0.00002 2.08832 A22 2.09389 0.00000 0.00000 0.00027 0.00026 2.09416 A23 2.09176 -0.00001 0.00000 -0.00028 -0.00027 2.09149 A24 2.09753 0.00001 0.00000 0.00001 0.00001 2.09754 A25 2.08681 0.00003 0.00000 -0.00004 -0.00005 2.08675 A26 2.09880 -0.00001 0.00000 -0.00001 -0.00001 2.09879 A27 2.09756 -0.00002 0.00000 0.00007 0.00007 2.09764 A28 2.10432 -0.00004 0.00000 -0.00004 -0.00005 2.10427 A29 2.09286 0.00002 0.00000 0.00015 0.00015 2.09301 A30 2.08600 0.00002 0.00000 -0.00010 -0.00010 2.08590 A31 2.10868 -0.00004 0.00000 -0.00013 -0.00015 2.10854 A32 2.09830 -0.00008 0.00000 -0.00012 -0.00013 2.09817 A33 2.07591 0.00011 0.00000 0.00047 0.00046 2.07636 A34 1.94678 0.00059 0.00000 -0.05820 -0.05763 1.88915 A35 1.88487 -0.00044 0.00000 0.06903 0.06956 1.95443 A36 1.89098 0.00005 0.00000 0.00256 0.00363 1.89461 D1 -2.92303 0.00004 0.00000 0.14407 0.14402 -2.77901 D2 0.44593 0.00011 0.00000 0.13113 0.13114 0.57707 D3 -1.13987 0.00027 0.00000 0.11743 0.11749 -1.02238 D4 -0.82815 0.00009 0.00000 0.14440 0.14434 -0.68381 D5 2.54081 0.00016 0.00000 0.13146 0.13146 2.67227 D6 0.95501 0.00032 0.00000 0.11776 0.11781 1.07283 D7 1.28025 0.00004 0.00000 0.14668 0.14662 1.42687 D8 -1.63398 0.00010 0.00000 0.13374 0.13374 -1.50024 D9 3.06341 0.00027 0.00000 0.12004 0.12009 -3.09968 D10 -3.07873 -0.00000 0.00000 0.00527 0.00523 -3.07350 D11 0.16217 -0.00014 0.00000 -0.07452 -0.07453 0.08765 D12 -0.16447 -0.00009 0.00000 0.01690 0.01688 -0.14759 D13 3.07643 -0.00023 0.00000 -0.06289 -0.06288 3.01356 D14 1.38025 -0.00004 0.00000 0.04508 0.04509 1.42534 D15 -1.66204 -0.00018 0.00000 -0.03471 -0.03466 -1.69670 D16 -1.43638 0.00062 0.00000 0.37962 0.37917 -1.05721 D17 2.77078 0.00049 0.00000 0.36724 0.36738 3.13816 D18 0.83830 0.00016 0.00000 0.36657 0.36632 1.20461 D19 -1.23773 0.00003 0.00000 0.35420 0.35452 -0.88321 D20 2.84267 0.00050 0.00000 0.37819 0.37803 -3.06249 D21 0.76664 0.00037 0.00000 0.36582 0.36623 1.13287 D22 2.80173 0.00006 0.00000 0.02271 0.02274 2.82448 D23 -0.35146 0.00005 0.00000 0.03862 0.03864 -0.31281 D24 -0.24176 -0.00009 0.00000 -0.05599 -0.05601 -0.29778 D25 2.88823 -0.00010 0.00000 -0.04008 -0.04011 2.84812 D26 -3.13653 -0.00001 0.00000 0.00276 0.00275 -3.13378 D27 0.00072 -0.00002 0.00000 0.00711 0.00710 0.00783 D28 0.01579 0.00000 0.00000 -0.01195 -0.01195 0.00383 D29 -3.13014 -0.00000 0.00000 -0.00760 -0.00760 -3.13775 D30 -3.13901 -0.00000 0.00000 -0.00360 -0.00361 3.14056 D31 -0.02373 -0.00000 0.00000 0.00634 0.00634 -0.01739 D32 -0.00904 -0.00001 0.00000 0.01232 0.01232 0.00328 D33 3.10624 -0.00001 0.00000 0.02227 0.02227 3.12851 D34 -0.01077 0.00001 0.00000 0.00311 0.00311 -0.00766 D35 3.13466 -0.00000 0.00000 0.00147 0.00147 3.13614 D36 3.13519 0.00001 0.00000 -0.00127 -0.00127 3.13392 D37 -0.00256 0.00000 0.00000 -0.00291 -0.00291 -0.00547 D38 -0.00137 -0.00001 0.00000 0.00568 0.00567 0.00430 D39 -3.13609 -0.00000 0.00000 0.00252 0.00252 -3.13357 D40 3.13637 0.00000 0.00000 0.00732 0.00732 -3.13950 D41 0.00164 0.00001 0.00000 0.00416 0.00416 0.00581 D42 0.00801 -0.00000 0.00000 -0.00526 -0.00526 0.00275 D43 -3.12830 0.00001 0.00000 -0.00557 -0.00557 -3.13387 D44 -3.14045 -0.00001 0.00000 -0.00211 -0.00211 3.14063 D45 0.00643 0.00000 0.00000 -0.00241 -0.00241 0.00401 D46 -0.00263 0.00001 0.00000 -0.00396 -0.00396 -0.00659 D47 -3.11825 0.00002 0.00000 -0.01377 -0.01378 -3.13202 D48 3.13370 0.00001 0.00000 -0.00365 -0.00365 3.13004 D49 0.01808 0.00001 0.00000 -0.01347 -0.01347 0.00461 Item Value Threshold Converged? Maximum Force 0.005898 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.980103 0.001800 NO RMS Displacement 0.150562 0.001200 NO Predicted change in Energy=-1.331951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010190 0.171858 -0.054157 2 6 0 0.072864 -0.168730 1.403506 3 6 0 1.160358 -0.104578 2.258029 4 1 0 0.978534 -0.467114 3.264674 5 6 0 2.511402 0.387682 2.047799 6 6 0 3.277132 0.684888 3.191363 7 6 0 4.572416 1.168094 3.088467 8 6 0 5.145462 1.360428 1.835035 9 6 0 4.407780 1.069446 0.690409 10 6 0 3.108621 0.593775 0.790476 11 1 0 2.563622 0.368163 -0.113161 12 1 0 4.850769 1.210235 -0.288392 13 1 0 6.159975 1.730794 1.749732 14 1 0 5.136598 1.393071 3.985601 15 1 0 2.838573 0.530323 4.170643 16 1 0 -0.790924 -0.700646 1.785178 17 1 0 -1.022404 0.368431 -0.341593 18 1 0 0.599356 1.054447 -0.303149 19 1 0 0.378043 -0.665116 -0.658837 20 6 0 -0.857419 1.784856 2.194414 21 17 0 0.175152 3.132963 1.693275 22 17 0 -0.978791 1.793934 3.974679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498236 0.000000 3 C 2.597213 1.384547 0.000000 4 H 3.515767 2.091224 1.085276 0.000000 5 C 3.274273 2.582862 1.453216 2.135684 0.000000 6 C 4.633521 3.767284 2.444402 2.572166 1.407981 7 C 5.628719 4.987199 3.735165 3.952333 2.437172 8 C 5.599354 5.315618 4.266875 4.769388 2.815985 9 C 4.549599 4.564328 3.792297 4.554952 2.429724 10 C 3.239089 3.189520 2.537152 3.432843 1.407127 11 H 2.561647 2.965199 2.795564 3.823605 2.161679 12 H 4.956238 5.252850 4.672486 5.516518 3.406907 13 H 6.595768 6.385999 5.350059 5.828652 3.899343 14 H 6.640111 5.894730 4.586714 4.611889 3.414314 15 H 5.096782 3.974276 2.622517 2.296825 2.152638 16 H 2.187738 1.083853 2.094370 2.318281 3.486945 17 H 1.089729 2.129207 3.427277 4.207974 4.265836 18 H 1.089989 2.164723 2.866653 3.897215 3.102814 19 H 1.096120 2.143080 3.071536 3.974133 3.603538 20 C 2.900100 2.303792 2.765037 3.096376 3.650006 21 Cl 3.442220 3.315962 3.430926 4.009397 3.622198 22 Cl 4.454294 3.401317 3.335745 3.073689 4.227512 6 7 8 9 10 6 C 0.000000 7 C 1.386303 0.000000 8 C 2.405543 1.391570 0.000000 9 C 2.771466 2.405726 1.392485 0.000000 10 C 2.408517 2.784475 2.414038 1.387116 0.000000 11 H 3.395480 3.863361 3.383187 2.130362 1.079112 12 H 3.854999 3.388574 2.149033 1.083564 2.139873 13 H 3.388658 2.151555 1.083367 2.151681 3.394664 14 H 2.142417 1.083405 2.150832 3.390310 3.867866 15 H 1.084073 2.141043 3.386130 3.855527 3.391530 16 H 4.521741 5.827191 6.284201 5.599845 4.227458 17 H 5.573862 6.611110 6.615462 5.571656 4.289257 18 H 4.417995 5.225053 5.033144 3.935922 2.775725 19 H 5.005124 5.915717 5.748957 4.589984 3.337869 20 C 4.392989 5.537402 6.028587 5.522333 4.372549 21 Cl 4.226065 5.014299 5.278822 4.814456 3.983436 22 Cl 4.467265 5.656230 6.501729 6.350312 5.318502 11 12 13 14 15 11 H 0.000000 12 H 2.443528 0.000000 13 H 4.273276 2.477690 0.000000 14 H 4.946766 4.287440 2.482029 0.000000 15 H 4.295680 4.939048 4.281782 2.461604 0.000000 16 H 3.999877 6.307127 7.363977 6.660408 4.514308 17 H 3.593294 5.933433 7.603699 7.596566 5.940844 18 H 2.089359 4.254292 5.965924 6.252569 5.030270 19 H 2.478343 4.864098 6.706141 6.960660 5.550420 20 C 4.362962 6.251233 7.031677 6.268180 4.374893 21 Cl 4.075797 5.430035 6.147144 5.735672 4.472684 22 Cl 5.593920 7.245567 7.477724 6.128523 4.025840 16 17 18 19 20 16 H 0.000000 17 H 2.391582 0.000000 18 H 3.061754 1.761307 0.000000 19 H 2.709419 1.769213 1.769856 0.000000 20 C 2.519844 2.909435 2.982199 3.958506 0.000000 21 Cl 3.954530 3.635583 2.913055 4.472024 1.770518 22 Cl 3.324476 4.545785 4.619221 5.418246 1.784420 21 22 21 Cl 0.000000 22 Cl 2.886067 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859154 2.609504 -0.317589 2 6 0 -0.982940 1.389775 -1.178779 3 6 0 -0.075101 0.358270 -1.348473 4 1 0 -0.359269 -0.391136 -2.080226 5 6 0 1.195480 0.088483 -0.696801 6 6 0 1.705310 -1.220659 -0.789706 7 6 0 2.905442 -1.573141 -0.191983 8 6 0 3.638207 -0.621603 0.510939 9 6 0 3.154853 0.680349 0.612439 10 6 0 1.950205 1.033555 0.022390 11 1 0 1.604331 2.052011 0.109582 12 1 0 3.724193 1.427693 1.152292 13 1 0 4.580267 -0.890516 0.973425 14 1 0 3.271157 -2.589520 -0.275610 15 1 0 1.142411 -1.964490 -1.342041 16 1 0 -1.801070 1.414182 -1.889276 17 1 0 -1.848494 3.020486 -0.118061 18 1 0 -0.386328 2.398101 0.641484 19 1 0 -0.267623 3.379061 -0.826853 20 6 0 -2.331497 0.173728 0.238995 21 17 0 -1.460329 -0.067302 1.761396 22 17 0 -2.743459 -1.424784 -0.438650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0441067 0.4404423 0.4038139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 828.1972434909 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.44D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.990437 0.135705 0.021009 -0.013295 Ang= 15.86 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52517960 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000678902 -0.000770315 -0.000622322 2 6 0.013617722 0.003317034 0.011721924 3 6 -0.012171250 -0.005378232 -0.013793782 4 1 -0.000997964 0.001321513 0.000161485 5 6 -0.002458312 0.003607075 0.000849199 6 6 0.001026162 -0.000897550 0.000304497 7 6 -0.000325577 -0.000196646 0.000259240 8 6 -0.000040564 0.000112248 -0.000379005 9 6 0.000367370 -0.000095578 0.000163028 10 6 -0.000129347 0.000493900 -0.000299899 11 1 0.000446048 -0.000930770 0.000009478 12 1 -0.000014442 0.000055024 0.000000542 13 1 -0.000013597 0.000031101 -0.000009963 14 1 0.000037520 -0.000056435 -0.000000658 15 1 -0.000058464 0.000092562 -0.000040766 16 1 0.000650556 0.000512080 0.000828344 17 1 -0.000280352 -0.000548936 -0.000300769 18 1 -0.000363080 -0.000677371 -0.000007053 19 1 -0.000313452 0.000253009 -0.000108436 20 6 -0.000314173 -0.000886781 0.000425506 21 17 0.000859103 0.000128420 0.001393469 22 17 -0.000202810 0.000514648 -0.000554060 ------------------------------------------------------------------- Cartesian Forces: Max 0.013793782 RMS 0.003339569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019228967 RMS 0.001957770 Search for a saddle point. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01659 0.00049 0.00316 0.00614 0.01388 Eigenvalues --- 0.01628 0.01659 0.01718 0.01985 0.02233 Eigenvalues --- 0.02381 0.02581 0.02615 0.02719 0.02750 Eigenvalues --- 0.02795 0.03147 0.04445 0.04515 0.06530 Eigenvalues --- 0.06905 0.08567 0.09712 0.10962 0.11284 Eigenvalues --- 0.11650 0.11875 0.12143 0.12404 0.12643 Eigenvalues --- 0.12920 0.14416 0.15246 0.16338 0.17110 Eigenvalues --- 0.18253 0.19331 0.19579 0.20368 0.21909 Eigenvalues --- 0.27603 0.30495 0.31989 0.32574 0.32967 Eigenvalues --- 0.33805 0.34593 0.35413 0.35439 0.35476 Eigenvalues --- 0.35601 0.35735 0.35814 0.38064 0.39693 Eigenvalues --- 0.41001 0.44397 0.45435 0.48974 0.50535 Eigenvectors required to have negative eigenvalues: R7 D11 D10 A9 A12 1 -0.88119 0.21724 0.14354 0.11950 0.10588 D2 D8 D4 D15 D5 1 0.10535 0.10515 -0.10465 0.10452 0.10120 RFO step: Lambda0=2.570270230D-05 Lambda=-2.21977622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10231382 RMS(Int)= 0.00542767 Iteration 2 RMS(Cart)= 0.00591207 RMS(Int)= 0.00012834 Iteration 3 RMS(Cart)= 0.00002459 RMS(Int)= 0.00012771 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83126 0.00063 0.00000 0.00288 0.00288 2.83413 R2 2.05929 0.00025 0.00000 0.00073 0.00073 2.06002 R3 2.05978 -0.00074 0.00000 -0.00154 -0.00154 2.05824 R4 2.07137 -0.00024 0.00000 -0.00105 -0.00105 2.07032 R5 2.61641 -0.01923 0.00000 -0.04556 -0.04556 2.57085 R6 2.04819 -0.00048 0.00000 0.00005 0.00005 2.04823 R7 4.35354 0.00009 0.00000 -0.01665 -0.01665 4.33689 R8 2.05088 -0.00012 0.00000 0.00069 0.00069 2.05156 R9 2.74618 -0.00045 0.00000 0.00208 0.00208 2.74826 R10 2.66070 0.00046 0.00000 -0.00022 -0.00022 2.66048 R11 2.65908 0.00043 0.00000 -0.00001 -0.00000 2.65908 R12 2.61973 -0.00025 0.00000 0.00019 0.00018 2.61992 R13 2.04860 -0.00003 0.00000 -0.00009 -0.00009 2.04851 R14 2.62969 0.00024 0.00000 0.00019 0.00018 2.62986 R15 2.04734 0.00001 0.00000 0.00002 0.00002 2.04736 R16 2.63141 -0.00021 0.00000 -0.00025 -0.00025 2.63116 R17 2.04727 -0.00000 0.00000 0.00002 0.00002 2.04729 R18 2.62127 0.00020 0.00000 0.00040 0.00041 2.62168 R19 2.04764 0.00000 0.00000 0.00002 0.00002 2.04766 R20 2.03923 -0.00004 0.00000 0.00100 0.00100 2.04022 R21 3.34579 0.00020 0.00000 -0.00001 -0.00001 3.34579 R22 3.37206 -0.00054 0.00000 -0.00016 -0.00016 3.37191 A1 1.91481 0.00003 0.00000 0.00049 0.00049 1.91530 A2 1.96461 0.00026 0.00000 0.00154 0.00153 1.96614 A3 1.92740 0.00024 0.00000 -0.00021 -0.00021 1.92720 A4 1.88165 0.00006 0.00000 0.00419 0.00418 1.88582 A5 1.88623 -0.00042 0.00000 -0.00562 -0.00562 1.88061 A6 1.88691 -0.00021 0.00000 -0.00062 -0.00062 1.88628 A7 2.24311 0.00057 0.00000 0.00471 0.00471 2.24782 A8 2.00516 -0.00029 0.00000 -0.00659 -0.00652 1.99864 A9 1.69547 0.00265 0.00000 0.03321 0.03321 1.72868 A10 2.01681 -0.00031 0.00000 -0.00009 -0.00021 2.01661 A11 1.63684 -0.00224 0.00000 -0.01435 -0.01448 1.62236 A12 1.54424 -0.00040 0.00000 -0.01178 -0.01169 1.53255 A13 2.01020 -0.00116 0.00000 0.00095 0.00023 2.01043 A14 2.28715 0.00104 0.00000 -0.00114 -0.00186 2.28529 A15 1.98570 0.00011 0.00000 -0.00092 -0.00164 1.98406 A16 2.04836 -0.00006 0.00000 0.00406 0.00397 2.05233 A17 2.18152 0.00031 0.00000 -0.00440 -0.00448 2.17704 A18 2.05329 -0.00024 0.00000 0.00043 0.00036 2.05365 A19 2.11933 0.00010 0.00000 -0.00059 -0.00060 2.11873 A20 2.07554 -0.00009 0.00000 0.00003 0.00003 2.07557 A21 2.08832 -0.00001 0.00000 0.00055 0.00055 2.08887 A22 2.09416 0.00004 0.00000 0.00018 0.00016 2.09431 A23 2.09149 -0.00001 0.00000 0.00010 0.00011 2.09160 A24 2.09754 -0.00004 0.00000 -0.00029 -0.00028 2.09726 A25 2.08675 0.00004 0.00000 0.00038 0.00036 2.08711 A26 2.09879 -0.00001 0.00000 -0.00020 -0.00020 2.09859 A27 2.09764 -0.00003 0.00000 -0.00020 -0.00020 2.09744 A28 2.10427 0.00006 0.00000 -0.00059 -0.00059 2.10368 A29 2.09301 -0.00003 0.00000 0.00012 0.00012 2.09313 A30 2.08590 -0.00002 0.00000 0.00046 0.00046 2.08635 A31 2.10854 -0.00000 0.00000 0.00017 0.00014 2.10867 A32 2.09817 0.00008 0.00000 -0.00130 -0.00136 2.09681 A33 2.07636 -0.00009 0.00000 0.00085 0.00079 2.07716 A34 1.88915 -0.00009 0.00000 0.02395 0.02403 1.91318 A35 1.95443 0.00126 0.00000 -0.02681 -0.02673 1.92770 A36 1.89461 -0.00136 0.00000 -0.00663 -0.00647 1.88814 D1 -2.77901 -0.00015 0.00000 0.00984 0.00981 -2.76920 D2 0.57707 0.00004 0.00000 0.02159 0.02155 0.59862 D3 -1.02238 -0.00072 0.00000 0.02007 0.02014 -1.00223 D4 -0.68381 0.00012 0.00000 0.01648 0.01645 -0.66736 D5 2.67227 0.00031 0.00000 0.02823 0.02819 2.70046 D6 1.07283 -0.00045 0.00000 0.02671 0.02679 1.09961 D7 1.42687 0.00020 0.00000 0.01659 0.01655 1.44342 D8 -1.50024 0.00039 0.00000 0.02834 0.02829 -1.47194 D9 -3.09968 -0.00037 0.00000 0.02681 0.02689 -3.07279 D10 -3.07350 0.00010 0.00000 -0.01434 -0.01436 -3.08786 D11 0.08765 0.00156 0.00000 0.06165 0.06164 0.14929 D12 -0.14759 -0.00009 0.00000 -0.02682 -0.02684 -0.17443 D13 3.01356 0.00137 0.00000 0.04917 0.04915 3.06271 D14 1.42534 -0.00162 0.00000 -0.04677 -0.04674 1.37860 D15 -1.69670 -0.00016 0.00000 0.02922 0.02925 -1.66745 D16 -1.05721 -0.00164 0.00000 -0.15219 -0.15224 -1.20945 D17 3.13816 -0.00066 0.00000 -0.14327 -0.14324 2.99492 D18 1.20461 -0.00104 0.00000 -0.14419 -0.14431 1.06031 D19 -0.88321 -0.00006 0.00000 -0.13527 -0.13530 -1.01851 D20 -3.06249 -0.00137 0.00000 -0.14502 -0.14498 3.07571 D21 1.13287 -0.00039 0.00000 -0.13610 -0.13597 0.99690 D22 2.82448 -0.00052 0.00000 -0.09998 -0.09995 2.72452 D23 -0.31281 -0.00115 0.00000 -0.12395 -0.12392 -0.43673 D24 -0.29778 0.00094 0.00000 -0.02485 -0.02489 -0.32266 D25 2.84812 0.00031 0.00000 -0.04882 -0.04885 2.79927 D26 -3.13378 -0.00022 0.00000 -0.00339 -0.00345 -3.13723 D27 0.00783 -0.00036 0.00000 -0.01023 -0.01028 -0.00245 D28 0.00383 0.00036 0.00000 0.01876 0.01877 0.02261 D29 -3.13775 0.00022 0.00000 0.01192 0.01194 -3.12580 D30 3.14056 0.00030 0.00000 0.00711 0.00706 -3.13556 D31 -0.01739 -0.00014 0.00000 -0.01224 -0.01228 -0.02967 D32 0.00328 -0.00033 0.00000 -0.01693 -0.01693 -0.01365 D33 3.12851 -0.00077 0.00000 -0.03628 -0.03626 3.09225 D34 -0.00766 -0.00012 0.00000 -0.00719 -0.00720 -0.01486 D35 3.13614 -0.00010 0.00000 -0.00433 -0.00433 3.13181 D36 3.13392 0.00002 0.00000 -0.00030 -0.00032 3.13360 D37 -0.00547 0.00004 0.00000 0.00256 0.00255 -0.00292 D38 0.00430 -0.00016 0.00000 -0.00670 -0.00669 -0.00239 D39 -3.13357 0.00002 0.00000 -0.00011 -0.00011 -3.13368 D40 -3.13950 -0.00018 0.00000 -0.00957 -0.00957 3.13411 D41 0.00581 -0.00000 0.00000 -0.00299 -0.00299 0.00282 D42 0.00275 0.00018 0.00000 0.00845 0.00846 0.01121 D43 -3.13387 0.00025 0.00000 0.01162 0.01162 -3.12225 D44 3.14063 0.00001 0.00000 0.00187 0.00188 -3.14068 D45 0.00401 0.00007 0.00000 0.00504 0.00504 0.00905 D46 -0.00659 0.00007 0.00000 0.00367 0.00365 -0.00294 D47 -3.13202 0.00049 0.00000 0.02280 0.02279 -3.10923 D48 3.13004 -0.00000 0.00000 0.00051 0.00051 3.13055 D49 0.00461 0.00043 0.00000 0.01965 0.01965 0.02426 Item Value Threshold Converged? Maximum Force 0.019229 0.000450 NO RMS Force 0.001958 0.000300 NO Maximum Displacement 0.585329 0.001800 NO RMS Displacement 0.102087 0.001200 NO Predicted change in Energy=-1.289011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012437 0.193431 -0.072598 2 6 0 0.077745 -0.146298 1.386715 3 6 0 1.152206 -0.119587 2.220747 4 1 0 0.959915 -0.461308 3.233104 5 6 0 2.500639 0.387509 2.021715 6 6 0 3.235622 0.752145 3.165797 7 6 0 4.526001 1.249417 3.067059 8 6 0 5.127514 1.380438 1.818964 9 6 0 4.426506 1.006806 0.675447 10 6 0 3.131368 0.518712 0.770728 11 1 0 2.621438 0.207891 -0.128709 12 1 0 4.895982 1.089572 -0.297630 13 1 0 6.138342 1.761681 1.737769 14 1 0 5.065376 1.530761 3.963560 15 1 0 2.774689 0.645217 4.141101 16 1 0 -0.798014 -0.657870 1.768984 17 1 0 -1.014235 0.434041 -0.349007 18 1 0 0.640445 1.044140 -0.333750 19 1 0 0.329791 -0.662162 -0.678822 20 6 0 -0.789264 1.796004 2.248516 21 17 0 0.359971 3.120282 2.003018 22 17 0 -1.077164 1.626382 4.001284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499758 0.000000 3 C 2.580016 1.360437 0.000000 4 H 3.500581 2.070413 1.085641 0.000000 5 C 3.258061 2.560974 1.454315 2.135833 0.000000 6 C 4.603073 3.734236 2.448195 2.579891 1.407864 7 C 5.598643 4.955659 3.738035 3.958676 2.436744 8 C 5.581308 5.293197 4.267854 4.770817 2.815580 9 C 4.550292 4.554917 3.791801 4.551287 2.430006 10 C 3.247266 3.185325 2.535166 3.426214 1.407126 11 H 2.609645 2.982002 2.790310 3.809235 2.161291 12 H 4.970183 5.251647 4.671204 5.510348 3.407334 13 H 6.577503 6.363526 5.351074 5.830421 3.898956 14 H 6.603879 5.859106 4.590637 4.621332 3.414039 15 H 5.058597 3.935308 2.627763 2.311333 2.152513 16 H 2.184713 1.083877 2.072968 2.296215 3.469554 17 H 1.090114 2.131183 3.406406 4.186937 4.239909 18 H 1.089174 2.166512 2.853351 3.884699 3.072410 19 H 1.095564 2.143848 3.062394 3.967438 3.620399 20 C 2.932325 2.294982 2.727556 3.020679 3.585910 21 Cl 3.604916 3.336170 3.342423 3.834167 3.471434 22 Cl 4.453885 3.363359 3.344968 3.016329 4.272490 6 7 8 9 10 6 C 0.000000 7 C 1.386400 0.000000 8 C 2.405819 1.391664 0.000000 9 C 2.772164 2.405944 1.392352 0.000000 10 C 2.408675 2.784254 2.413705 1.387334 0.000000 11 H 3.395173 3.863297 3.383594 2.131478 1.079640 12 H 3.855642 3.388742 2.148995 1.083577 2.140358 13 H 3.388836 2.151528 1.083380 2.151453 3.394413 14 H 2.142585 1.083418 2.150756 3.390334 3.867662 15 H 1.084025 2.141428 3.386540 3.856164 3.391554 16 H 4.495492 5.802403 6.266505 5.591295 4.221482 17 H 5.524158 6.559615 6.581553 5.565898 4.294996 18 H 4.366581 5.167706 4.988091 3.918434 2.775003 19 H 5.022470 5.940870 5.781807 4.626291 3.368158 20 C 4.258022 5.405627 5.946887 5.504691 4.380261 21 Cl 3.902499 4.689149 5.078424 4.771366 3.995916 22 Cl 4.479113 5.693008 6.581872 6.460298 5.419887 11 12 13 14 15 11 H 0.000000 12 H 2.445290 0.000000 13 H 4.273946 2.477507 0.000000 14 H 4.946663 4.287317 2.481678 0.000000 15 H 4.294882 4.939602 4.282132 2.462307 0.000000 16 H 4.005426 6.304446 7.346308 6.632165 4.482096 17 H 3.649355 5.946681 7.568132 7.534102 5.878912 18 H 2.160020 4.255932 5.918862 6.187381 4.973774 19 H 2.512223 4.905504 6.741972 6.984725 5.560434 20 C 4.450414 6.269284 6.946493 6.106434 4.196183 21 Cl 4.259168 5.476509 5.941862 5.339582 4.065490 22 Cl 5.722641 7.378842 7.563421 6.143401 3.977312 16 17 18 19 20 16 H 0.000000 17 H 2.392678 0.000000 18 H 3.063902 1.763638 0.000000 19 H 2.695129 1.765458 1.768346 0.000000 20 C 2.500306 2.941544 3.045893 3.982985 0.000000 21 Cl 3.958553 3.825749 3.138394 4.636816 1.770514 22 Cl 3.206072 4.511172 4.699118 5.396328 1.784336 21 22 21 Cl 0.000000 22 Cl 2.879265 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791133 2.687662 0.065389 2 6 0 -0.986007 1.567685 -0.912851 3 6 0 -0.122290 0.573123 -1.252890 4 1 0 -0.473408 -0.097890 -2.030755 5 6 0 1.157350 0.185370 -0.680875 6 6 0 1.582204 -1.142904 -0.873930 7 6 0 2.786041 -1.598230 -0.358604 8 6 0 3.611019 -0.731402 0.351853 9 6 0 3.220172 0.592015 0.537457 10 6 0 2.011211 1.047395 0.031753 11 1 0 1.746223 2.085660 0.163697 12 1 0 3.866463 1.276359 1.074225 13 1 0 4.555971 -1.081073 0.749985 14 1 0 3.084130 -2.628086 -0.514593 15 1 0 0.946976 -1.820494 -1.432918 16 1 0 -1.845264 1.683159 -1.563338 17 1 0 -1.760578 3.071463 0.383544 18 1 0 -0.242703 2.377836 0.953946 19 1 0 -0.242453 3.512567 -0.402311 20 6 0 -2.266486 0.173750 0.384940 21 17 0 -1.280008 -0.489432 1.697103 22 17 0 -2.887513 -1.187407 -0.587393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0704630 0.4468200 0.4041355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 831.3640936498 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.51D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996860 -0.076749 -0.015284 0.012062 Ang= -9.08 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52630792 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216018 0.000137621 0.000171053 2 6 -0.002151475 -0.000492264 -0.002083826 3 6 0.002295838 -0.000332306 0.001641786 4 1 0.000023680 0.000140299 -0.000016326 5 6 0.000603593 0.000378958 -0.000097355 6 6 -0.000205631 -0.000145946 -0.000158904 7 6 0.000065342 0.000053567 -0.000094038 8 6 -0.000021544 -0.000041470 0.000041199 9 6 0.000049831 0.000018485 -0.000005720 10 6 -0.000216040 -0.000050054 0.000291409 11 1 -0.000177966 -0.000093037 -0.000129732 12 1 -0.000008520 0.000025609 -0.000003397 13 1 -0.000003165 0.000006212 -0.000000570 14 1 -0.000002943 -0.000015903 0.000002434 15 1 -0.000011497 0.000019172 0.000015059 16 1 0.000088289 0.000048027 0.000392573 17 1 0.000003666 -0.000070856 0.000020651 18 1 0.000156827 0.000240444 0.000037954 19 1 0.000083537 -0.000006766 0.000044038 20 6 -0.000074837 0.000556111 -0.000224629 21 17 0.000251238 -0.000233323 -0.000027283 22 17 -0.000532205 -0.000142581 0.000183624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295838 RMS 0.000540917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002799130 RMS 0.000351169 Search for a saddle point. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01653 0.00194 0.00226 0.00630 0.01380 Eigenvalues --- 0.01606 0.01652 0.01717 0.02000 0.02233 Eigenvalues --- 0.02386 0.02598 0.02623 0.02726 0.02750 Eigenvalues --- 0.02796 0.03158 0.04445 0.04518 0.06532 Eigenvalues --- 0.06922 0.08603 0.09749 0.10961 0.11284 Eigenvalues --- 0.11644 0.11876 0.12143 0.12404 0.12661 Eigenvalues --- 0.12940 0.14423 0.15263 0.16357 0.17109 Eigenvalues --- 0.18250 0.19331 0.19579 0.20368 0.21923 Eigenvalues --- 0.27611 0.30509 0.31994 0.32606 0.32978 Eigenvalues --- 0.33819 0.34598 0.35417 0.35444 0.35477 Eigenvalues --- 0.35602 0.35736 0.35814 0.38222 0.39839 Eigenvalues --- 0.40998 0.44399 0.45440 0.48986 0.50534 Eigenvectors required to have negative eigenvalues: R7 D11 D10 A9 A12 1 0.88174 -0.21269 -0.14063 -0.11781 -0.10830 D4 D7 D2 D15 D1 1 0.10756 0.10297 -0.10278 -0.10270 0.10250 RFO step: Lambda0=2.494234723D-06 Lambda=-3.28482798D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06388458 RMS(Int)= 0.00376163 Iteration 2 RMS(Cart)= 0.00395382 RMS(Int)= 0.00001660 Iteration 3 RMS(Cart)= 0.00001454 RMS(Int)= 0.00001520 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83413 -0.00020 0.00000 -0.00063 -0.00063 2.83351 R2 2.06002 -0.00002 0.00000 -0.00052 -0.00052 2.05950 R3 2.05824 0.00027 0.00000 0.00164 0.00164 2.05989 R4 2.07032 0.00000 0.00000 0.00002 0.00002 2.07033 R5 2.57085 0.00280 0.00000 0.01411 0.01411 2.58496 R6 2.04823 0.00004 0.00000 0.00000 0.00000 2.04824 R7 4.33689 0.00026 0.00000 -0.01233 -0.01233 4.32456 R8 2.05156 -0.00006 0.00000 -0.00016 -0.00016 2.05141 R9 2.74826 0.00014 0.00000 -0.00016 -0.00016 2.74810 R10 2.66048 -0.00029 0.00000 -0.00141 -0.00141 2.65907 R11 2.65908 -0.00033 0.00000 -0.00096 -0.00096 2.65812 R12 2.61992 0.00006 0.00000 0.00063 0.00063 2.62055 R13 2.04851 0.00002 0.00000 0.00004 0.00004 2.04855 R14 2.62986 -0.00002 0.00000 -0.00037 -0.00037 2.62949 R15 2.04736 -0.00000 0.00000 -0.00001 -0.00001 2.04735 R16 2.63116 0.00000 0.00000 0.00049 0.00049 2.63165 R17 2.04729 -0.00000 0.00000 0.00001 0.00001 2.04730 R18 2.62168 0.00003 0.00000 -0.00021 -0.00021 2.62147 R19 2.04766 0.00000 0.00000 -0.00002 -0.00002 2.04765 R20 2.04022 0.00022 0.00000 0.00079 0.00079 2.04101 R21 3.34579 -0.00001 0.00000 -0.00025 -0.00025 3.34554 R22 3.37191 0.00028 0.00000 0.00220 0.00220 3.37411 A1 1.91530 0.00000 0.00000 0.00045 0.00044 1.91574 A2 1.96614 -0.00013 0.00000 -0.00525 -0.00525 1.96089 A3 1.92720 -0.00005 0.00000 0.00265 0.00265 1.92985 A4 1.88582 0.00007 0.00000 0.00106 0.00105 1.88688 A5 1.88061 0.00004 0.00000 0.00095 0.00095 1.88156 A6 1.88628 0.00007 0.00000 0.00036 0.00036 1.88664 A7 2.24782 -0.00049 0.00000 -0.00833 -0.00833 2.23949 A8 1.99864 0.00030 0.00000 0.00955 0.00953 2.00817 A9 1.72868 -0.00055 0.00000 -0.00642 -0.00638 1.72230 A10 2.01661 0.00019 0.00000 -0.00152 -0.00151 2.01510 A11 1.62236 0.00061 0.00000 0.01228 0.01227 1.63463 A12 1.53255 -0.00004 0.00000 -0.00472 -0.00469 1.52787 A13 2.01043 0.00046 0.00000 0.00222 0.00220 2.01263 A14 2.28529 -0.00083 0.00000 -0.00867 -0.00869 2.27660 A15 1.98406 0.00037 0.00000 0.00545 0.00542 1.98948 A16 2.05233 0.00032 0.00000 0.00289 0.00289 2.05522 A17 2.17704 -0.00054 0.00000 -0.00483 -0.00483 2.17221 A18 2.05365 0.00022 0.00000 0.00192 0.00192 2.05557 A19 2.11873 -0.00011 0.00000 -0.00133 -0.00134 2.11739 A20 2.07557 0.00006 0.00000 0.00084 0.00084 2.07640 A21 2.08887 0.00005 0.00000 0.00049 0.00049 2.08937 A22 2.09431 -0.00000 0.00000 0.00006 0.00006 2.09438 A23 2.09160 -0.00001 0.00000 -0.00010 -0.00010 2.09150 A24 2.09726 0.00001 0.00000 0.00003 0.00003 2.09729 A25 2.08711 -0.00001 0.00000 0.00050 0.00050 2.08761 A26 2.09859 0.00000 0.00000 -0.00026 -0.00026 2.09832 A27 2.09744 0.00000 0.00000 -0.00024 -0.00024 2.09720 A28 2.10368 -0.00007 0.00000 -0.00062 -0.00062 2.10306 A29 2.09313 0.00003 0.00000 0.00004 0.00004 2.09317 A30 2.08635 0.00003 0.00000 0.00058 0.00058 2.08693 A31 2.10867 -0.00003 0.00000 -0.00056 -0.00056 2.10811 A32 2.09681 -0.00008 0.00000 -0.00116 -0.00116 2.09566 A33 2.07716 0.00011 0.00000 0.00168 0.00168 2.07884 A34 1.91318 -0.00086 0.00000 0.01659 0.01664 1.92982 A35 1.92770 0.00038 0.00000 -0.01929 -0.01924 1.90846 A36 1.88814 0.00040 0.00000 0.00447 0.00456 1.89269 D1 -2.76920 -0.00007 0.00000 -0.02091 -0.02092 -2.79012 D2 0.59862 -0.00013 0.00000 -0.01938 -0.01940 0.57922 D3 -1.00223 0.00011 0.00000 -0.01282 -0.01280 -1.01503 D4 -0.66736 -0.00007 0.00000 -0.02273 -0.02274 -0.69009 D5 2.70046 -0.00013 0.00000 -0.02120 -0.02121 2.67925 D6 1.09961 0.00012 0.00000 -0.01464 -0.01462 1.08499 D7 1.44342 -0.00010 0.00000 -0.02398 -0.02399 1.41943 D8 -1.47194 -0.00016 0.00000 -0.02245 -0.02246 -1.49441 D9 -3.07279 0.00009 0.00000 -0.01589 -0.01587 -3.08866 D10 -3.08786 -0.00019 0.00000 -0.00955 -0.00956 -3.09741 D11 0.14929 -0.00017 0.00000 0.00398 0.00396 0.15325 D12 -0.17443 -0.00012 0.00000 -0.00991 -0.00990 -0.18433 D13 3.06271 -0.00010 0.00000 0.00362 0.00362 3.06633 D14 1.37860 0.00014 0.00000 -0.00935 -0.00933 1.36926 D15 -1.66745 0.00016 0.00000 0.00417 0.00418 -1.66326 D16 -1.20945 0.00000 0.00000 -0.12263 -0.12264 -1.33209 D17 2.99492 -0.00018 0.00000 -0.12663 -0.12659 2.86833 D18 1.06031 -0.00046 0.00000 -0.12944 -0.12946 0.93084 D19 -1.01851 -0.00064 0.00000 -0.13344 -0.13342 -1.15192 D20 3.07571 -0.00028 0.00000 -0.13136 -0.13140 2.94431 D21 0.99690 -0.00046 0.00000 -0.13537 -0.13536 0.86154 D22 2.72452 0.00003 0.00000 -0.02864 -0.02865 2.69587 D23 -0.43673 0.00002 0.00000 -0.02972 -0.02972 -0.46645 D24 -0.32266 0.00004 0.00000 -0.01515 -0.01514 -0.33781 D25 2.79927 0.00004 0.00000 -0.01623 -0.01622 2.78305 D26 -3.13723 -0.00001 0.00000 0.00071 0.00071 -3.13652 D27 -0.00245 -0.00002 0.00000 -0.00016 -0.00016 -0.00261 D28 0.02261 0.00000 0.00000 0.00179 0.00179 0.02440 D29 -3.12580 -0.00000 0.00000 0.00092 0.00092 -3.12488 D30 -3.13556 -0.00001 0.00000 -0.00059 -0.00059 -3.13615 D31 -0.02967 0.00000 0.00000 -0.00188 -0.00188 -0.03155 D32 -0.01365 -0.00001 0.00000 -0.00166 -0.00166 -0.01530 D33 3.09225 0.00000 0.00000 -0.00295 -0.00295 3.08930 D34 -0.01486 0.00000 0.00000 -0.00084 -0.00084 -0.01571 D35 3.13181 0.00001 0.00000 -0.00028 -0.00028 3.13153 D36 3.13360 0.00001 0.00000 0.00003 0.00003 3.13363 D37 -0.00292 0.00001 0.00000 0.00059 0.00059 -0.00233 D38 -0.00239 0.00001 0.00000 -0.00027 -0.00027 -0.00265 D39 -3.13368 -0.00001 0.00000 -0.00025 -0.00025 -3.13393 D40 3.13411 0.00000 0.00000 -0.00083 -0.00083 3.13328 D41 0.00282 -0.00001 0.00000 -0.00082 -0.00082 0.00200 D42 0.01121 -0.00001 0.00000 0.00041 0.00041 0.01161 D43 -3.12225 -0.00002 0.00000 0.00035 0.00035 -3.12190 D44 -3.14068 -0.00000 0.00000 0.00039 0.00039 -3.14029 D45 0.00905 -0.00001 0.00000 0.00034 0.00034 0.00939 D46 -0.00294 0.00001 0.00000 0.00057 0.00057 -0.00237 D47 -3.10923 0.00001 0.00000 0.00191 0.00191 -3.10732 D48 3.13055 0.00002 0.00000 0.00062 0.00062 3.13117 D49 0.02426 0.00001 0.00000 0.00196 0.00196 0.02622 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.395050 0.001800 NO RMS Displacement 0.064519 0.001200 NO Predicted change in Energy=-1.808382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029860 0.213208 -0.067702 2 6 0 0.078920 -0.132521 1.390497 3 6 0 1.158869 -0.116797 2.229918 4 1 0 0.963101 -0.449755 3.244436 5 6 0 2.507427 0.386417 2.022666 6 6 0 3.241680 0.779529 3.156827 7 6 0 4.531744 1.275548 3.043989 8 6 0 5.131878 1.375038 1.792540 9 6 0 4.430745 0.971186 0.659103 10 6 0 3.136269 0.484571 0.768274 11 1 0 2.624811 0.147717 -0.121368 12 1 0 4.899762 1.029264 -0.315973 13 1 0 6.142159 1.755372 1.700862 14 1 0 5.071809 1.579916 3.932509 15 1 0 2.781357 0.697095 4.134818 16 1 0 -0.800616 -0.637905 1.772334 17 1 0 -0.994916 0.445130 -0.357184 18 1 0 0.653607 1.073414 -0.310976 19 1 0 0.366185 -0.633849 -0.675700 20 6 0 -0.790736 1.808457 2.235089 21 17 0 0.419610 3.099966 2.198735 22 17 0 -1.286216 1.546203 3.930299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499427 0.000000 3 C 2.581205 1.367904 0.000000 4 H 3.504386 2.078341 1.085557 0.000000 5 C 3.246226 2.562534 1.454231 2.139357 0.000000 6 C 4.586294 3.735613 2.449625 2.590509 1.407119 7 C 5.574777 4.954224 3.738666 3.968887 2.435470 8 C 5.553461 5.288361 4.266342 4.776670 2.813907 9 C 4.524441 4.548790 3.788977 4.552755 2.429077 10 C 3.228354 3.180463 2.531434 3.424471 1.406619 11 H 2.596332 2.974195 2.783434 3.800907 2.160473 12 H 4.944039 5.244263 4.667900 5.510109 3.406721 13 H 6.547235 6.357935 5.349589 5.836767 3.897290 14 H 6.579576 5.858601 4.592249 4.634057 3.412915 15 H 5.046390 3.939889 2.631261 2.326822 2.152380 16 H 2.190849 1.083880 2.078585 2.305034 3.472038 17 H 1.089841 2.131008 3.412865 4.195988 4.234802 18 H 1.090044 2.163228 2.850970 3.880307 3.058513 19 H 1.095573 2.145465 3.055864 3.969593 3.592638 20 C 2.919083 2.288456 2.739997 3.032201 3.597944 21 Cl 3.690801 3.349371 3.300763 3.740239 3.428313 22 Cl 4.415082 3.336511 3.411056 3.084425 4.401806 6 7 8 9 10 6 C 0.000000 7 C 1.386734 0.000000 8 C 2.405984 1.391468 0.000000 9 C 2.772947 2.406350 1.392610 0.000000 10 C 2.409003 2.784219 2.413402 1.387221 0.000000 11 H 3.395037 3.863662 3.384486 2.132752 1.080057 12 H 3.856415 3.389017 2.149247 1.083569 2.140605 13 H 3.388935 2.151199 1.083387 2.151546 3.394118 14 H 2.142819 1.083410 2.150593 3.390679 3.867619 15 H 1.084048 2.142048 3.386860 3.856968 3.391864 16 H 4.501788 5.806244 6.264729 5.585302 4.215109 17 H 5.514421 6.542289 6.559242 5.545032 4.281927 18 H 4.337066 5.131919 4.956881 3.901061 2.770402 19 H 4.995435 5.902014 5.730591 4.569299 3.318025 20 C 4.262473 5.409908 5.954919 5.518027 4.396087 21 Cl 3.777095 4.577401 5.034465 4.794932 4.033204 22 Cl 4.657026 5.891303 6.766923 6.611733 5.539299 11 12 13 14 15 11 H 0.000000 12 H 2.447528 0.000000 13 H 4.275139 2.477581 0.000000 14 H 4.947010 4.287472 2.481266 0.000000 15 H 4.294350 4.940395 4.282415 2.463021 0.000000 16 H 3.992100 6.295616 7.344046 6.638558 4.493783 17 H 3.639573 5.923693 7.542555 7.516273 5.873824 18 H 2.185981 4.246387 5.885300 6.146886 4.943077 19 H 2.453472 4.842382 6.687175 6.948327 5.544867 20 C 4.469554 6.284649 6.953650 6.107609 4.195705 21 Cl 4.354487 5.539252 5.899438 5.192251 3.885879 22 Cl 5.802405 7.520928 7.758537 6.358114 4.160284 16 17 18 19 20 16 H 0.000000 17 H 2.396990 0.000000 18 H 3.063259 1.764797 0.000000 19 H 2.711884 1.765854 1.769289 0.000000 20 C 2.489764 2.936023 3.018089 3.971903 0.000000 21 Cl 3.955053 3.947374 3.234240 4.712388 1.770382 22 Cl 3.108528 4.436184 4.687734 5.357078 1.785501 21 22 21 Cl 0.000000 22 Cl 2.884846 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744174 2.664333 0.270259 2 6 0 -0.973285 1.612603 -0.773606 3 6 0 -0.113486 0.636629 -1.197143 4 1 0 -0.484081 0.008510 -2.001233 5 6 0 1.175475 0.220397 -0.667881 6 6 0 1.589797 -1.101286 -0.915821 7 6 0 2.802360 -1.577695 -0.440681 8 6 0 3.644900 -0.738142 0.281441 9 6 0 3.263799 0.579972 0.519562 10 6 0 2.046612 1.055858 0.054408 11 1 0 1.787546 2.090582 0.223982 12 1 0 3.924030 1.243423 1.065500 13 1 0 4.596209 -1.104448 0.648263 14 1 0 3.093353 -2.602514 -0.637778 15 1 0 0.940335 -1.757233 -1.484232 16 1 0 -1.846162 1.767247 -1.397277 17 1 0 -1.701310 3.046556 0.624591 18 1 0 -0.192799 2.282376 1.129498 19 1 0 -0.181544 3.506065 -0.148329 20 6 0 -2.238303 0.164358 0.467099 21 17 0 -1.217341 -0.751003 1.586922 22 17 0 -3.056644 -0.989157 -0.622735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1129990 0.4374709 0.3937806 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.9834212100 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.54D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999031 -0.043148 -0.006250 0.005979 Ang= -5.04 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52639736 A.U. after 14 cycles NFock= 14 Conv=0.28D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000236813 -0.000005355 -0.000007613 2 6 0.003194356 0.000200928 0.002312125 3 6 -0.003118223 0.000263457 -0.002159798 4 1 -0.000086939 0.000009551 0.000073654 5 6 -0.000382906 -0.000498660 -0.000038876 6 6 0.000087180 0.000085201 0.000126849 7 6 0.000030736 -0.000044949 0.000023323 8 6 0.000021493 0.000041393 0.000032756 9 6 -0.000087990 -0.000035187 -0.000021346 10 6 0.000215029 0.000017841 -0.000191056 11 1 0.000081417 0.000109846 0.000082924 12 1 0.000002029 -0.000007278 -0.000000242 13 1 0.000000067 0.000001376 -0.000000007 14 1 0.000004507 0.000002306 -0.000001249 15 1 0.000008434 0.000008002 -0.000014779 16 1 0.000074521 -0.000062610 -0.000046866 17 1 0.000030541 0.000044683 -0.000011501 18 1 -0.000111207 -0.000120278 -0.000038387 19 1 0.000040401 0.000017126 -0.000006433 20 6 0.000268803 -0.000142626 -0.000069211 21 17 -0.000303794 0.000162091 0.000095562 22 17 0.000268358 -0.000046857 -0.000139830 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194356 RMS 0.000685717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003827111 RMS 0.000407831 Search for a saddle point. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 13 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01531 -0.00045 0.00262 0.00594 0.01352 Eigenvalues --- 0.01540 0.01649 0.01716 0.02003 0.02233 Eigenvalues --- 0.02388 0.02601 0.02631 0.02727 0.02748 Eigenvalues --- 0.02794 0.03170 0.04445 0.04519 0.06542 Eigenvalues --- 0.06921 0.08546 0.09742 0.10961 0.11270 Eigenvalues --- 0.11641 0.11875 0.12143 0.12404 0.12669 Eigenvalues --- 0.12947 0.14421 0.15263 0.16395 0.17111 Eigenvalues --- 0.18246 0.19331 0.19579 0.20368 0.21920 Eigenvalues --- 0.27615 0.30515 0.32004 0.32702 0.33016 Eigenvalues --- 0.33840 0.34605 0.35421 0.35450 0.35477 Eigenvalues --- 0.35605 0.35736 0.35814 0.38434 0.40136 Eigenvalues --- 0.40997 0.44403 0.45445 0.48999 0.50533 Eigenvectors required to have negative eigenvalues: R7 D11 D4 D10 D7 1 0.87801 -0.19815 0.14288 -0.14035 0.13829 D1 A9 D6 A12 D9 1 0.13472 -0.11510 0.10404 -0.10335 0.09945 RFO step: Lambda0=4.823445119D-07 Lambda=-4.46132907D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19762065 RMS(Int)= 0.01434286 Iteration 2 RMS(Cart)= 0.04151110 RMS(Int)= 0.00039190 Iteration 3 RMS(Cart)= 0.00073934 RMS(Int)= 0.00005361 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83351 0.00006 0.00000 -0.00053 -0.00053 2.83298 R2 2.05950 -0.00002 0.00000 -0.00005 -0.00005 2.05945 R3 2.05989 -0.00015 0.00000 -0.00020 -0.00020 2.05968 R4 2.07033 0.00000 0.00000 0.00042 0.00042 2.07075 R5 2.58496 -0.00383 0.00000 -0.03044 -0.03044 2.55453 R6 2.04824 -0.00005 0.00000 0.00017 0.00017 2.04841 R7 4.32456 -0.00015 0.00000 -0.15144 -0.15144 4.17312 R8 2.05141 0.00008 0.00000 0.00034 0.00034 2.05174 R9 2.74810 -0.00013 0.00000 0.00394 0.00394 2.75203 R10 2.65907 0.00020 0.00000 -0.00345 -0.00344 2.65562 R11 2.65812 0.00022 0.00000 -0.00249 -0.00248 2.65565 R12 2.62055 0.00001 0.00000 0.00268 0.00268 2.62323 R13 2.04855 -0.00002 0.00000 -0.00022 -0.00022 2.04833 R14 2.62949 -0.00002 0.00000 -0.00103 -0.00104 2.62846 R15 2.04735 0.00000 0.00000 -0.00003 -0.00003 2.04732 R16 2.63165 0.00004 0.00000 0.00147 0.00147 2.63312 R17 2.04730 0.00000 0.00000 0.00006 0.00006 2.04737 R18 2.62147 -0.00005 0.00000 -0.00063 -0.00062 2.62084 R19 2.04765 0.00000 0.00000 -0.00004 -0.00004 2.04761 R20 2.04101 -0.00014 0.00000 0.00342 0.00342 2.04443 R21 3.34554 -0.00009 0.00000 0.00782 0.00782 3.35336 R22 3.37411 -0.00020 0.00000 0.01458 0.01458 3.38869 A1 1.91574 0.00002 0.00000 -0.00342 -0.00342 1.91233 A2 1.96089 0.00009 0.00000 -0.00411 -0.00411 1.95678 A3 1.92985 -0.00001 0.00000 0.00013 0.00012 1.92997 A4 1.88688 -0.00007 0.00000 0.00931 0.00931 1.89619 A5 1.88156 0.00001 0.00000 -0.00078 -0.00079 1.88077 A6 1.88664 -0.00005 0.00000 -0.00077 -0.00078 1.88587 A7 2.23949 0.00049 0.00000 -0.01234 -0.01247 2.22702 A8 2.00817 -0.00017 0.00000 0.00382 0.00375 2.01192 A9 1.72230 0.00005 0.00000 0.01938 0.01947 1.74177 A10 2.01510 -0.00032 0.00000 0.00416 0.00411 2.01920 A11 1.63463 -0.00012 0.00000 0.00469 0.00483 1.63946 A12 1.52787 -0.00000 0.00000 -0.00456 -0.00461 1.52325 A13 2.01263 -0.00033 0.00000 0.01448 0.01440 2.02702 A14 2.27660 0.00054 0.00000 -0.03335 -0.03343 2.24317 A15 1.98948 -0.00020 0.00000 0.01690 0.01682 2.00630 A16 2.05522 -0.00020 0.00000 0.01484 0.01476 2.06998 A17 2.17221 0.00035 0.00000 -0.02188 -0.02193 2.15028 A18 2.05557 -0.00015 0.00000 0.00668 0.00663 2.06221 A19 2.11739 0.00007 0.00000 -0.00570 -0.00570 2.11169 A20 2.07640 -0.00003 0.00000 0.00343 0.00342 2.07982 A21 2.08937 -0.00004 0.00000 0.00224 0.00224 2.09161 A22 2.09438 0.00000 0.00000 0.00062 0.00060 2.09498 A23 2.09150 0.00000 0.00000 -0.00019 -0.00018 2.09132 A24 2.09729 -0.00001 0.00000 -0.00044 -0.00043 2.09686 A25 2.08761 0.00000 0.00000 0.00245 0.00243 2.09004 A26 2.09832 -0.00000 0.00000 -0.00118 -0.00118 2.09715 A27 2.09720 -0.00000 0.00000 -0.00132 -0.00132 2.09588 A28 2.10306 0.00005 0.00000 -0.00293 -0.00293 2.10012 A29 2.09317 -0.00002 0.00000 0.00038 0.00037 2.09354 A30 2.08693 -0.00002 0.00000 0.00253 0.00253 2.08946 A31 2.10811 0.00003 0.00000 -0.00141 -0.00142 2.10669 A32 2.09566 0.00003 0.00000 -0.00673 -0.00677 2.08888 A33 2.07884 -0.00006 0.00000 0.00771 0.00768 2.08652 A34 1.92982 0.00103 0.00000 0.03021 0.03024 1.96006 A35 1.90846 -0.00057 0.00000 -0.01369 -0.01366 1.89480 A36 1.89269 -0.00024 0.00000 -0.00299 -0.00292 1.88977 D1 -2.79012 -0.00002 0.00000 0.15123 0.15127 -2.63886 D2 0.57922 0.00002 0.00000 0.17436 0.17437 0.75360 D3 -1.01503 0.00003 0.00000 0.16969 0.16964 -0.84539 D4 -0.69009 -0.00003 0.00000 0.15796 0.15799 -0.53210 D5 2.67925 0.00001 0.00000 0.18109 0.18110 2.86035 D6 1.08499 0.00002 0.00000 0.17642 0.17637 1.26137 D7 1.41943 -0.00004 0.00000 0.15425 0.15429 1.57373 D8 -1.49441 0.00000 0.00000 0.17739 0.17740 -1.31701 D9 -3.08866 0.00001 0.00000 0.17272 0.17267 -2.91600 D10 -3.09741 0.00001 0.00000 -0.04654 -0.04655 3.13922 D11 0.15325 -0.00007 0.00000 -0.02414 -0.02417 0.12908 D12 -0.18433 -0.00001 0.00000 -0.06980 -0.06979 -0.25412 D13 3.06633 -0.00010 0.00000 -0.04740 -0.04741 3.01892 D14 1.36926 -0.00009 0.00000 -0.07240 -0.07237 1.29690 D15 -1.66326 -0.00018 0.00000 -0.05000 -0.04998 -1.71324 D16 -1.33209 -0.00011 0.00000 -0.03156 -0.03164 -1.36373 D17 2.86833 -0.00008 0.00000 -0.03782 -0.03786 2.83046 D18 0.93084 0.00039 0.00000 -0.03906 -0.03901 0.89183 D19 -1.15192 0.00041 0.00000 -0.04532 -0.04524 -1.19716 D20 2.94431 0.00006 0.00000 -0.03520 -0.03522 2.90909 D21 0.86154 0.00008 0.00000 -0.04146 -0.04145 0.82010 D22 2.69587 0.00007 0.00000 -0.25114 -0.25119 2.44469 D23 -0.46645 0.00007 0.00000 -0.27199 -0.27195 -0.73840 D24 -0.33781 -0.00001 0.00000 -0.22891 -0.22895 -0.56676 D25 2.78305 -0.00001 0.00000 -0.24975 -0.24971 2.53334 D26 -3.13652 -0.00001 0.00000 -0.00529 -0.00551 3.14116 D27 -0.00261 -0.00000 0.00000 -0.00951 -0.00969 -0.01230 D28 0.02440 -0.00002 0.00000 0.01450 0.01455 0.03895 D29 -3.12488 -0.00001 0.00000 0.01028 0.01036 -3.11451 D30 -3.13615 0.00001 0.00000 0.00996 0.00976 -3.12639 D31 -0.03155 0.00003 0.00000 -0.00370 -0.00381 -0.03536 D32 -0.01530 0.00001 0.00000 -0.01079 -0.01082 -0.02612 D33 3.08930 0.00003 0.00000 -0.02446 -0.02439 3.06491 D34 -0.01571 0.00002 0.00000 -0.00753 -0.00756 -0.02327 D35 3.13153 0.00001 0.00000 -0.00465 -0.00464 3.12689 D36 3.13363 0.00001 0.00000 -0.00329 -0.00336 3.13027 D37 -0.00233 -0.00000 0.00000 -0.00040 -0.00043 -0.00276 D38 -0.00265 -0.00001 0.00000 -0.00340 -0.00338 -0.00603 D39 -3.13393 -0.00001 0.00000 0.00252 0.00255 -3.13139 D40 3.13328 0.00000 0.00000 -0.00630 -0.00631 3.12697 D41 0.00200 0.00000 0.00000 -0.00038 -0.00039 0.00162 D42 0.01161 -0.00000 0.00000 0.00708 0.00711 0.01872 D43 -3.12190 -0.00000 0.00000 0.01078 0.01077 -3.11112 D44 -3.14029 -0.00000 0.00000 0.00116 0.00119 -3.13910 D45 0.00939 -0.00000 0.00000 0.00487 0.00485 0.01424 D46 -0.00237 0.00000 0.00000 0.00016 0.00010 -0.00226 D47 -3.10732 -0.00002 0.00000 0.01400 0.01396 -3.09336 D48 3.13117 0.00000 0.00000 -0.00354 -0.00356 3.12761 D49 0.02622 -0.00002 0.00000 0.01030 0.01030 0.03651 Item Value Threshold Converged? Maximum Force 0.003827 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.788981 0.001800 NO RMS Displacement 0.231379 0.001200 NO Predicted change in Energy=-1.707669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079786 0.412130 -0.058294 2 6 0 0.095674 -0.079572 1.357835 3 6 0 1.154450 -0.147338 2.195547 4 1 0 0.953809 -0.535038 3.189656 5 6 0 2.502386 0.367035 1.997212 6 6 0 3.160424 0.966552 3.084604 7 6 0 4.446009 1.472945 2.951170 8 6 0 5.113384 1.366692 1.735448 9 6 0 4.489375 0.744276 0.656218 10 6 0 3.199381 0.250880 0.782472 11 1 0 2.743530 -0.269794 -0.049111 12 1 0 5.016833 0.634509 -0.283899 13 1 0 6.120359 1.752763 1.631762 14 1 0 4.930359 1.943553 3.798329 15 1 0 2.647256 1.041651 4.036405 16 1 0 -0.782447 -0.636315 1.664321 17 1 0 -0.903609 0.819435 -0.292246 18 1 0 0.827717 1.185566 -0.232522 19 1 0 0.274616 -0.411569 -0.754233 20 6 0 -0.789102 1.670549 2.373175 21 17 0 0.380593 2.987813 2.586610 22 17 0 -1.363471 1.160481 3.993531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499149 0.000000 3 C 2.558849 1.351799 0.000000 4 H 3.494314 2.073503 1.085735 0.000000 5 C 3.177441 2.529926 1.456313 2.152615 0.000000 6 C 4.435711 3.669987 2.460713 2.671135 1.405296 7 C 5.407967 4.886148 3.745750 4.035385 2.431202 8 C 5.428242 5.235617 4.263466 4.799309 2.808050 9 C 4.479434 4.524998 3.779714 4.533783 2.426665 10 C 3.234929 3.173837 2.517360 3.384494 1.405307 11 H 2.749661 3.004467 2.752937 3.709861 2.156650 12 H 4.947200 5.236699 4.655851 5.471892 3.405504 13 H 6.414212 6.303120 5.346821 5.861255 3.891468 14 H 6.383327 5.781282 4.604153 4.725129 3.409469 15 H 4.873886 3.865546 2.651589 2.463879 2.152766 16 H 2.193191 1.083971 2.067092 2.313329 3.450747 17 H 1.089815 2.128274 3.370367 4.172319 4.128812 18 H 1.089936 2.160023 2.789070 3.832452 2.906239 19 H 1.095796 2.145478 3.089520 4.003850 3.624864 20 C 2.872391 2.208318 2.667144 2.927284 3.560111 21 Cl 3.704072 3.316612 3.252838 3.619768 3.423137 22 Cl 4.365812 3.257872 3.359027 2.981742 4.422635 6 7 8 9 10 6 C 0.000000 7 C 1.388152 0.000000 8 C 2.407153 1.390920 0.000000 9 C 2.777153 2.408245 1.393387 0.000000 10 C 2.411123 2.784021 2.411764 1.386890 0.000000 11 H 3.394484 3.864875 3.388059 2.138645 1.081865 12 H 3.860482 3.390353 2.150158 1.083550 2.141834 13 H 3.389703 2.150020 1.083420 2.151474 3.392500 14 H 2.143968 1.083395 2.149824 3.391990 3.867404 15 H 1.083931 2.144589 3.388486 3.861023 3.393853 16 H 4.486939 5.782881 6.227192 5.542059 4.173695 17 H 5.285937 6.290090 6.373009 5.476268 4.279346 18 H 4.061135 4.828097 4.719392 3.793724 2.743838 19 H 4.996377 5.889136 5.724893 4.592336 3.369652 20 C 4.074371 5.270627 5.944608 5.627455 4.522587 21 Cl 3.472888 4.353772 5.074624 5.063789 4.323341 22 Cl 4.618375 5.910517 6.862296 6.750311 5.653131 11 12 13 14 15 11 H 0.000000 12 H 2.457803 0.000000 13 H 4.280075 2.477503 0.000000 14 H 4.948122 4.287850 2.479216 0.000000 15 H 4.291922 4.944258 4.283740 2.466306 0.000000 16 H 3.937347 6.248376 7.304621 6.621621 4.495021 17 H 3.814073 5.923336 7.342277 7.213295 5.603146 18 H 2.412893 4.225518 5.639976 5.801205 4.642755 19 H 2.571543 4.878947 6.674580 6.924476 5.539990 20 C 4.702328 6.468563 6.949611 5.900663 3.869160 21 Cl 4.810664 5.939072 5.948276 4.822769 3.320724 22 Cl 5.937684 7.699438 7.869972 6.345360 4.012716 16 17 18 19 20 16 H 0.000000 17 H 2.441730 0.000000 18 H 3.083811 1.770623 0.000000 19 H 2.649018 1.765507 1.768882 0.000000 20 C 2.413326 2.800354 3.104669 3.904791 0.000000 21 Cl 3.916323 3.826075 3.375725 4.767416 1.774521 22 Cl 2.998547 4.323850 4.760406 5.262693 1.793216 21 22 21 Cl 0.000000 22 Cl 2.891424 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599402 2.547847 0.667583 2 6 0 -0.919492 1.664467 -0.500591 3 6 0 -0.123124 0.734990 -1.074376 4 1 0 -0.547000 0.195676 -1.915976 5 6 0 1.175418 0.251621 -0.626054 6 6 0 1.459211 -1.119872 -0.741490 7 6 0 2.681262 -1.634010 -0.330129 8 6 0 3.657545 -0.784816 0.180165 9 6 0 3.406291 0.582809 0.269614 10 6 0 2.180747 1.097081 -0.126657 11 1 0 2.014859 2.165657 -0.094130 12 1 0 4.174693 1.250906 0.640136 13 1 0 4.615504 -1.182621 0.493000 14 1 0 2.874887 -2.696566 -0.415151 15 1 0 0.704554 -1.783022 -1.148469 16 1 0 -1.792718 1.953729 -1.073999 17 1 0 -1.516864 2.792248 1.202585 18 1 0 0.093568 2.073925 1.362673 19 1 0 -0.150011 3.487780 0.327963 20 6 0 -2.201285 0.169581 0.498906 21 17 0 -1.257973 -1.018919 1.418989 22 17 0 -3.140527 -0.705546 -0.753134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1721596 0.4376235 0.3866469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 833.3501726484 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.74D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998598 -0.050242 -0.004682 0.015997 Ang= -6.07 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52519897 A.U. after 16 cycles NFock= 16 Conv=0.88D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804554 -0.001316512 -0.001149801 2 6 -0.011560822 -0.000622749 -0.007600635 3 6 0.009785839 0.000933433 0.008737242 4 1 0.000415759 -0.000556871 -0.000022777 5 6 0.001936114 -0.000890555 0.000584708 6 6 0.000478940 -0.000283210 0.000198661 7 6 -0.000269438 -0.000164207 0.000161600 8 6 0.000019846 -0.000071703 -0.000391987 9 6 0.000444893 0.000153341 0.000224235 10 6 -0.000624379 0.000498552 0.000172078 11 1 -0.000331332 0.000870648 -0.000252572 12 1 -0.000010472 -0.000017719 -0.000005744 13 1 0.000011319 -0.000005250 -0.000008766 14 1 0.000000356 0.000019580 0.000020334 15 1 0.000197479 -0.000095329 -0.000033431 16 1 -0.000873748 0.000338158 -0.000706105 17 1 -0.000013582 0.000065444 -0.000206457 18 1 -0.000397355 0.000065583 -0.000211224 19 1 0.000019316 0.000194636 0.000305758 20 6 0.000340524 0.000449375 0.001257726 21 17 -0.000662046 0.000283255 -0.000458296 22 17 0.000288235 0.000152098 -0.000614544 ------------------------------------------------------------------- Cartesian Forces: Max 0.011560822 RMS 0.002403543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015237372 RMS 0.001579554 Search for a saddle point. Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01359 0.00156 0.00305 0.00747 0.01354 Eigenvalues --- 0.01611 0.01652 0.01723 0.02028 0.02235 Eigenvalues --- 0.02391 0.02604 0.02643 0.02734 0.02759 Eigenvalues --- 0.02808 0.03162 0.04447 0.04520 0.06553 Eigenvalues --- 0.06932 0.08595 0.09765 0.10961 0.11299 Eigenvalues --- 0.11656 0.11874 0.12143 0.12402 0.12675 Eigenvalues --- 0.12954 0.14427 0.15268 0.16416 0.17105 Eigenvalues --- 0.18250 0.19330 0.19578 0.20363 0.21935 Eigenvalues --- 0.27617 0.30520 0.32034 0.32733 0.33042 Eigenvalues --- 0.33853 0.34607 0.35422 0.35458 0.35478 Eigenvalues --- 0.35607 0.35737 0.35814 0.38567 0.40438 Eigenvalues --- 0.40997 0.44412 0.45451 0.49157 0.50558 Eigenvectors required to have negative eigenvalues: R7 D11 D7 D4 D10 1 -0.89321 0.17906 -0.13352 -0.13078 0.12875 D1 D2 D12 A9 D5 1 -0.12869 0.10191 -0.10179 0.10104 0.09983 RFO step: Lambda0=1.076570960D-04 Lambda=-2.21265802D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16198881 RMS(Int)= 0.00624663 Iteration 2 RMS(Cart)= 0.01106009 RMS(Int)= 0.00003555 Iteration 3 RMS(Cart)= 0.00004619 RMS(Int)= 0.00002957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83298 0.00086 0.00000 0.00029 0.00029 2.83327 R2 2.05945 0.00008 0.00000 0.00057 0.00057 2.06002 R3 2.05968 -0.00019 0.00000 -0.00114 -0.00114 2.05854 R4 2.07075 -0.00034 0.00000 -0.00039 -0.00039 2.07036 R5 2.55453 0.01524 0.00000 0.02394 0.02394 2.57846 R6 2.04841 0.00033 0.00000 0.00022 0.00022 2.04863 R7 4.17312 0.00080 0.00000 0.11202 0.11202 4.28514 R8 2.05174 0.00010 0.00000 -0.00004 -0.00004 2.05170 R9 2.75203 0.00163 0.00000 -0.00180 -0.00180 2.75024 R10 2.65562 0.00024 0.00000 0.00282 0.00282 2.65844 R11 2.65565 -0.00030 0.00000 0.00176 0.00176 2.65741 R12 2.62323 -0.00016 0.00000 -0.00202 -0.00202 2.62120 R13 2.04833 -0.00013 0.00000 0.00006 0.00006 2.04839 R14 2.62846 0.00016 0.00000 0.00091 0.00091 2.62937 R15 2.04732 0.00002 0.00000 0.00005 0.00005 2.04736 R16 2.63312 -0.00033 0.00000 -0.00124 -0.00124 2.63188 R17 2.04737 0.00001 0.00000 -0.00005 -0.00005 2.04732 R18 2.62084 0.00031 0.00000 0.00057 0.00057 2.62142 R19 2.04761 0.00000 0.00000 0.00003 0.00003 2.04764 R20 2.04443 -0.00009 0.00000 -0.00241 -0.00241 2.04202 R21 3.35336 -0.00028 0.00000 -0.00675 -0.00675 3.34661 R22 3.38869 -0.00069 0.00000 -0.01201 -0.01201 3.37668 A1 1.91233 0.00022 0.00000 0.00113 0.00113 1.91346 A2 1.95678 0.00045 0.00000 0.00743 0.00743 1.96421 A3 1.92997 -0.00027 0.00000 -0.00268 -0.00268 1.92728 A4 1.89619 -0.00035 0.00000 -0.00734 -0.00734 1.88885 A5 1.88077 -0.00002 0.00000 -0.00016 -0.00015 1.88061 A6 1.88587 -0.00005 0.00000 0.00125 0.00124 1.88711 A7 2.22702 -0.00019 0.00000 0.01400 0.01395 2.24097 A8 2.01192 -0.00045 0.00000 -0.00732 -0.00734 2.00458 A9 1.74177 0.00002 0.00000 -0.00957 -0.00950 1.73226 A10 2.01920 0.00050 0.00000 -0.00380 -0.00382 2.01539 A11 1.63946 0.00062 0.00000 -0.00638 -0.00628 1.63318 A12 1.52325 -0.00003 0.00000 0.00361 0.00356 1.52681 A13 2.02702 -0.00017 0.00000 -0.01162 -0.01171 2.01531 A14 2.24317 0.00143 0.00000 0.02784 0.02775 2.27092 A15 2.00630 -0.00116 0.00000 -0.01362 -0.01371 1.99258 A16 2.06998 0.00034 0.00000 -0.01035 -0.01037 2.05961 A17 2.15028 -0.00015 0.00000 0.01596 0.01594 2.16621 A18 2.06221 -0.00019 0.00000 -0.00519 -0.00520 2.05701 A19 2.11169 0.00007 0.00000 0.00421 0.00420 2.11590 A20 2.07982 0.00007 0.00000 -0.00229 -0.00230 2.07753 A21 2.09161 -0.00014 0.00000 -0.00187 -0.00187 2.08974 A22 2.09498 0.00006 0.00000 -0.00024 -0.00025 2.09473 A23 2.09132 -0.00004 0.00000 0.00001 0.00002 2.09133 A24 2.09686 -0.00002 0.00000 0.00024 0.00024 2.09710 A25 2.09004 -0.00009 0.00000 -0.00192 -0.00193 2.08811 A26 2.09715 0.00006 0.00000 0.00093 0.00093 2.09808 A27 2.09588 0.00004 0.00000 0.00104 0.00104 2.09693 A28 2.10012 0.00002 0.00000 0.00209 0.00209 2.10221 A29 2.09354 0.00001 0.00000 -0.00015 -0.00015 2.09339 A30 2.08946 -0.00003 0.00000 -0.00191 -0.00192 2.08755 A31 2.10669 0.00014 0.00000 0.00140 0.00139 2.10807 A32 2.08888 -0.00005 0.00000 0.00467 0.00465 2.09354 A33 2.08652 -0.00007 0.00000 -0.00559 -0.00561 2.08091 A34 1.96006 0.00138 0.00000 -0.02018 -0.02015 1.93991 A35 1.89480 -0.00022 0.00000 0.01185 0.01188 1.90668 A36 1.88977 -0.00003 0.00000 0.00180 0.00185 1.89163 D1 -2.63886 -0.00057 0.00000 -0.05410 -0.05408 -2.69294 D2 0.75360 0.00010 0.00000 -0.06735 -0.06733 0.68626 D3 -0.84539 0.00020 0.00000 -0.06546 -0.06550 -0.91089 D4 -0.53210 -0.00057 0.00000 -0.05773 -0.05771 -0.58981 D5 2.86035 0.00010 0.00000 -0.07098 -0.07096 2.78939 D6 1.26137 0.00020 0.00000 -0.06909 -0.06913 1.19224 D7 1.57373 -0.00052 0.00000 -0.05298 -0.05296 1.52077 D8 -1.31701 0.00015 0.00000 -0.06622 -0.06621 -1.38321 D9 -2.91600 0.00025 0.00000 -0.06434 -0.06437 -2.98037 D10 3.13922 0.00167 0.00000 0.03967 0.03965 -3.10431 D11 0.12908 0.00078 0.00000 0.01574 0.01571 0.14479 D12 -0.25412 0.00088 0.00000 0.05255 0.05256 -0.20156 D13 3.01892 -0.00000 0.00000 0.02862 0.02862 3.04754 D14 1.29690 0.00118 0.00000 0.05328 0.05330 1.35019 D15 -1.71324 0.00030 0.00000 0.02934 0.02935 -1.68389 D16 -1.36373 0.00057 0.00000 0.04303 0.04298 -1.32075 D17 2.83046 -0.00010 0.00000 0.04544 0.04542 2.87589 D18 0.89183 0.00055 0.00000 0.05362 0.05364 0.94547 D19 -1.19716 -0.00012 0.00000 0.05603 0.05608 -1.14108 D20 2.90909 0.00104 0.00000 0.05013 0.05011 2.95920 D21 0.82010 0.00037 0.00000 0.05254 0.05255 0.87265 D22 2.44469 0.00211 0.00000 0.18303 0.18300 2.62769 D23 -0.73840 0.00229 0.00000 0.19512 0.19513 -0.54327 D24 -0.56676 0.00118 0.00000 0.15925 0.15923 -0.40752 D25 2.53334 0.00136 0.00000 0.17134 0.17136 2.70470 D26 3.14116 -0.00006 0.00000 0.00131 0.00122 -3.14081 D27 -0.01230 0.00013 0.00000 0.00541 0.00534 -0.00697 D28 0.03895 -0.00023 0.00000 -0.01068 -0.01066 0.02829 D29 -3.11451 -0.00004 0.00000 -0.00658 -0.00654 -3.12106 D30 -3.12639 0.00000 0.00000 -0.00416 -0.00425 -3.13064 D31 -0.03536 0.00039 0.00000 0.00675 0.00672 -0.02864 D32 -0.02612 0.00019 0.00000 0.00776 0.00775 -0.01838 D33 3.06491 0.00057 0.00000 0.01868 0.01871 3.08362 D34 -0.02327 0.00011 0.00000 0.00583 0.00582 -0.01745 D35 3.12689 0.00010 0.00000 0.00364 0.00364 3.13053 D36 3.13027 -0.00008 0.00000 0.00171 0.00168 3.13195 D37 -0.00276 -0.00009 0.00000 -0.00049 -0.00050 -0.00325 D38 -0.00603 0.00005 0.00000 0.00206 0.00207 -0.00396 D39 -3.13139 -0.00004 0.00000 -0.00180 -0.00178 -3.13317 D40 3.12697 0.00005 0.00000 0.00426 0.00426 3.13122 D41 0.00162 -0.00003 0.00000 0.00041 0.00040 0.00202 D42 0.01872 -0.00008 0.00000 -0.00500 -0.00499 0.01374 D43 -3.11112 -0.00017 0.00000 -0.00735 -0.00736 -3.11848 D44 -3.13910 0.00001 0.00000 -0.00115 -0.00113 -3.14023 D45 0.01424 -0.00009 0.00000 -0.00350 -0.00351 0.01073 D46 -0.00226 -0.00004 0.00000 0.00003 0.00000 -0.00226 D47 -3.09336 -0.00042 0.00000 -0.01117 -0.01117 -3.10454 D48 3.12761 0.00005 0.00000 0.00239 0.00238 3.12999 D49 0.03651 -0.00033 0.00000 -0.00880 -0.00880 0.02771 Item Value Threshold Converged? Maximum Force 0.015237 0.000450 NO RMS Force 0.001580 0.000300 NO Maximum Displacement 0.573187 0.001800 NO RMS Displacement 0.166509 0.001200 NO Predicted change in Energy=-1.268941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035473 0.267205 -0.072561 2 6 0 0.083935 -0.118335 1.375512 3 6 0 1.158955 -0.122914 2.215795 4 1 0 0.962797 -0.477815 3.222941 5 6 0 2.508242 0.384223 2.015004 6 6 0 3.219188 0.834739 3.142230 7 6 0 4.508980 1.332018 3.027582 8 6 0 5.131246 1.372965 1.783756 9 6 0 4.453878 0.908217 0.659085 10 6 0 3.159689 0.421150 0.769305 11 1 0 2.665159 0.033524 -0.109821 12 1 0 4.941653 0.917890 -0.308437 13 1 0 6.141440 1.753493 1.691836 14 1 0 5.031743 1.682442 3.909466 15 1 0 2.742172 0.796660 4.114844 16 1 0 -0.792128 -0.645180 1.736330 17 1 0 -0.970844 0.597918 -0.330062 18 1 0 0.730352 1.070543 -0.314295 19 1 0 0.276372 -0.593823 -0.705736 20 6 0 -0.797176 1.763490 2.283468 21 17 0 0.381830 3.084929 2.284523 22 17 0 -1.275647 1.433865 3.973227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499302 0.000000 3 C 2.578949 1.364465 0.000000 4 H 3.503615 2.077165 1.085714 0.000000 5 C 3.238242 2.557104 1.455363 2.142574 0.000000 6 C 4.559937 3.722829 2.453557 2.611630 1.406786 7 C 5.545898 4.941040 3.741456 3.986110 2.434457 8 C 5.534937 5.278825 4.266546 4.782532 2.812692 9 C 4.524213 4.545710 3.787228 4.547756 2.428700 10 C 3.239315 3.181005 2.528097 3.413912 1.406240 11 H 2.640312 2.981945 2.775178 3.777143 2.159281 12 H 4.954758 5.244699 4.665171 5.499992 3.406562 13 H 6.527249 6.348005 5.349822 5.843061 3.896083 14 H 6.543863 5.843331 4.596337 4.657719 3.412098 15 H 5.014071 3.925223 2.637912 2.363462 2.152709 16 H 2.188483 1.084086 2.075903 2.306032 3.468397 17 H 1.090116 2.129451 3.396621 4.185690 4.201076 18 H 1.089332 2.164887 2.830087 3.868265 3.009578 19 H 1.095587 2.143529 3.088050 3.989880 3.652430 20 C 2.912567 2.267599 2.718372 3.000593 3.591691 21 Cl 3.689903 3.343044 3.301349 3.729785 3.447910 22 Cl 4.410049 3.317516 3.382221 3.037776 4.387961 6 7 8 9 10 6 C 0.000000 7 C 1.387081 0.000000 8 C 2.406472 1.391401 0.000000 9 C 2.774143 2.406745 1.392732 0.000000 10 C 2.409433 2.783897 2.412903 1.387194 0.000000 11 H 3.394810 3.863815 3.385458 2.134436 1.080591 12 H 3.857577 3.389356 2.149490 1.083567 2.140952 13 H 3.389293 2.150997 1.083394 2.151496 3.393677 14 H 2.143036 1.083419 2.150423 3.390918 3.867305 15 H 1.083962 2.142512 3.387297 3.858064 3.392338 16 H 4.500819 5.803308 6.257917 5.576206 4.205836 17 H 5.446951 6.468473 6.504186 5.522889 4.277985 18 H 4.265850 5.051192 4.884787 3.852072 2.738170 19 H 5.050525 5.963347 5.799624 4.644397 3.394029 20 C 4.210847 5.375422 5.962249 5.562704 4.444249 21 Cl 3.721508 4.545129 5.073317 4.895069 4.136195 22 Cl 4.610103 5.862297 6.770951 6.639827 5.564433 11 12 13 14 15 11 H 0.000000 12 H 2.450301 0.000000 13 H 4.276540 2.477663 0.000000 14 H 4.947152 4.287582 2.480798 0.000000 15 H 4.293729 4.941440 4.282701 2.463519 0.000000 16 H 3.977656 6.284943 7.336892 6.637606 4.497500 17 H 3.686132 5.921188 7.483850 7.428380 5.795099 18 H 2.204699 4.214070 5.811270 6.059417 4.872340 19 H 2.540666 4.920160 6.757017 7.006784 5.590314 20 C 4.550646 6.353516 6.963801 6.052002 4.100693 21 Cl 4.500839 5.675516 5.941137 5.121435 3.762640 22 Cl 5.844844 7.566617 7.766601 6.312608 4.070497 16 17 18 19 20 16 H 0.000000 17 H 2.418101 0.000000 18 H 3.076803 1.765699 0.000000 19 H 2.666087 1.765481 1.769022 0.000000 20 C 2.470036 2.866925 3.092231 3.955347 0.000000 21 Cl 3.948723 3.853701 3.306520 4.741940 1.770949 22 Cl 3.091913 4.394316 4.747513 5.330383 1.786861 21 22 21 Cl 0.000000 22 Cl 2.885301 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710628 2.651226 0.353289 2 6 0 -0.957127 1.629082 -0.715527 3 6 0 -0.114584 0.655833 -1.167933 4 1 0 -0.497971 0.047526 -1.981415 5 6 0 1.176599 0.221080 -0.656154 6 6 0 1.548212 -1.121045 -0.855276 7 6 0 2.762993 -1.606900 -0.394575 8 6 0 3.649213 -0.757392 0.260367 9 6 0 3.311065 0.580955 0.445267 10 6 0 2.091894 1.066562 -0.004305 11 1 0 1.864128 2.115705 0.118569 12 1 0 4.006587 1.251768 0.935548 13 1 0 4.602184 -1.131728 0.614571 14 1 0 3.021666 -2.647225 -0.551444 15 1 0 0.865166 -1.784800 -1.372818 16 1 0 -1.826434 1.818166 -1.335038 17 1 0 -1.660360 2.961943 0.788969 18 1 0 -0.075917 2.273457 1.153961 19 1 0 -0.231078 3.540178 -0.071103 20 6 0 -2.236620 0.172756 0.460916 21 17 0 -1.250813 -0.788523 1.574643 22 17 0 -3.054720 -0.940767 -0.672067 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1192075 0.4376078 0.3921415 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 830.2984242483 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.59D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998978 0.043455 0.004721 -0.011517 Ang= 5.18 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52631790 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015678 -0.000133784 0.000058045 2 6 -0.000004069 -0.000432413 0.000079523 3 6 0.000035722 0.000242828 0.000004271 4 1 -0.000010306 0.000122019 0.000013800 5 6 -0.000062362 -0.000414397 -0.000071056 6 6 0.000066867 -0.000100411 0.000001704 7 6 -0.000036979 -0.000001395 0.000025383 8 6 0.000005884 -0.000006267 -0.000016110 9 6 -0.000004477 0.000014702 0.000010124 10 6 -0.000067176 0.000229057 -0.000106618 11 1 0.000061714 0.000116779 0.000056230 12 1 0.000000588 -0.000001792 0.000000886 13 1 0.000002655 -0.000005864 0.000003009 14 1 -0.000003680 0.000008442 -0.000003214 15 1 -0.000036033 0.000007840 0.000009288 16 1 -0.000182564 0.000254302 -0.000062872 17 1 -0.000040568 -0.000156515 -0.000047275 18 1 -0.000134695 0.000214635 0.000049127 19 1 0.000184509 0.000009352 0.000048934 20 6 0.000169059 0.000065860 -0.000017976 21 17 -0.000011974 -0.000029494 -0.000005403 22 17 0.000052208 -0.000003486 -0.000029800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432413 RMS 0.000113493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320363 RMS 0.000089724 Search for a saddle point. Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00901 0.00129 0.00358 0.00786 0.01362 Eigenvalues --- 0.01627 0.01653 0.01728 0.02043 0.02238 Eigenvalues --- 0.02394 0.02606 0.02658 0.02749 0.02767 Eigenvalues --- 0.02840 0.03205 0.04447 0.04522 0.06545 Eigenvalues --- 0.06934 0.08638 0.09768 0.10962 0.11316 Eigenvalues --- 0.11660 0.11877 0.12143 0.12403 0.12674 Eigenvalues --- 0.12952 0.14431 0.15275 0.16415 0.17121 Eigenvalues --- 0.18263 0.19331 0.19579 0.20368 0.21948 Eigenvalues --- 0.27618 0.30523 0.32052 0.32771 0.33078 Eigenvalues --- 0.33866 0.34610 0.35422 0.35462 0.35478 Eigenvalues --- 0.35608 0.35737 0.35815 0.38681 0.40758 Eigenvalues --- 0.41000 0.44426 0.45455 0.49237 0.50576 Eigenvectors required to have negative eigenvalues: R7 D11 D12 D7 D4 1 -0.90264 0.16004 -0.12050 -0.11674 -0.11523 D1 D2 D5 D8 A12 1 -0.11196 0.10494 0.10167 0.10016 0.09936 RFO step: Lambda0=9.135949024D-07 Lambda=-2.05483492D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06179262 RMS(Int)= 0.00157128 Iteration 2 RMS(Cart)= 0.00193798 RMS(Int)= 0.00001215 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00001193 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83327 -0.00012 0.00000 0.00033 0.00033 2.83360 R2 2.06002 0.00000 0.00000 -0.00069 -0.00069 2.05933 R3 2.05854 0.00006 0.00000 0.00138 0.00138 2.05992 R4 2.07036 0.00000 0.00000 0.00009 0.00009 2.07045 R5 2.57846 -0.00008 0.00000 -0.00573 -0.00573 2.57274 R6 2.04863 0.00000 0.00000 -0.00036 -0.00036 2.04826 R7 4.28514 -0.00007 0.00000 0.02434 0.02434 4.30948 R8 2.05170 -0.00003 0.00000 -0.00011 -0.00011 2.05159 R9 2.75024 -0.00011 0.00000 -0.00273 -0.00273 2.74750 R10 2.65844 -0.00001 0.00000 0.00112 0.00113 2.65957 R11 2.65741 0.00006 0.00000 0.00114 0.00114 2.65855 R12 2.62120 -0.00004 0.00000 -0.00066 -0.00066 2.62054 R13 2.04839 0.00002 0.00000 0.00024 0.00024 2.04863 R14 2.62937 -0.00000 0.00000 0.00000 0.00000 2.62937 R15 2.04736 -0.00000 0.00000 -0.00003 -0.00003 2.04734 R16 2.63188 -0.00001 0.00000 -0.00008 -0.00008 2.63180 R17 2.04732 0.00000 0.00000 -0.00001 -0.00001 2.04730 R18 2.62142 0.00001 0.00000 -0.00016 -0.00015 2.62126 R19 2.04764 -0.00000 0.00000 0.00000 0.00000 2.04765 R20 2.04202 -0.00012 0.00000 -0.00143 -0.00143 2.04059 R21 3.34661 -0.00003 0.00000 -0.00128 -0.00128 3.34532 R22 3.37668 -0.00004 0.00000 -0.00101 -0.00101 3.37566 A1 1.91346 0.00002 0.00000 0.00233 0.00233 1.91578 A2 1.96421 -0.00001 0.00000 -0.00379 -0.00379 1.96042 A3 1.92728 -0.00007 0.00000 0.00267 0.00267 1.92995 A4 1.88885 -0.00002 0.00000 -0.00221 -0.00221 1.88664 A5 1.88061 0.00003 0.00000 0.00168 0.00167 1.88228 A6 1.88711 0.00005 0.00000 -0.00058 -0.00058 1.88653 A7 2.24097 -0.00003 0.00000 -0.00002 -0.00006 2.24091 A8 2.00458 -0.00007 0.00000 0.00141 0.00139 2.00597 A9 1.73226 0.00003 0.00000 -0.00666 -0.00666 1.72560 A10 2.01539 0.00011 0.00000 0.00118 0.00117 2.01655 A11 1.63318 -0.00011 0.00000 -0.00451 -0.00451 1.62867 A12 1.52681 0.00007 0.00000 0.00064 0.00064 1.52746 A13 2.01531 -0.00002 0.00000 -0.00162 -0.00162 2.01369 A14 2.27092 0.00012 0.00000 0.00619 0.00619 2.27711 A15 1.99258 -0.00010 0.00000 -0.00432 -0.00432 1.98826 A16 2.05961 -0.00028 0.00000 -0.00597 -0.00600 2.05361 A17 2.16621 0.00032 0.00000 0.00820 0.00817 2.17439 A18 2.05701 -0.00004 0.00000 -0.00192 -0.00194 2.05507 A19 2.11590 0.00005 0.00000 0.00200 0.00200 2.11790 A20 2.07753 -0.00005 0.00000 -0.00166 -0.00166 2.07586 A21 2.08974 -0.00000 0.00000 -0.00033 -0.00034 2.08940 A22 2.09473 -0.00001 0.00000 -0.00059 -0.00060 2.09414 A23 2.09133 0.00000 0.00000 0.00032 0.00032 2.09166 A24 2.09710 0.00000 0.00000 0.00028 0.00028 2.09738 A25 2.08811 -0.00001 0.00000 -0.00051 -0.00052 2.08760 A26 2.09808 0.00000 0.00000 0.00031 0.00031 2.09839 A27 2.09693 0.00001 0.00000 0.00023 0.00023 2.09715 A28 2.10221 0.00002 0.00000 0.00115 0.00115 2.10336 A29 2.09339 -0.00001 0.00000 -0.00036 -0.00036 2.09303 A30 2.08755 -0.00001 0.00000 -0.00077 -0.00077 2.08677 A31 2.10807 -0.00001 0.00000 0.00003 0.00003 2.10811 A32 2.09354 0.00005 0.00000 0.00253 0.00252 2.09606 A33 2.08091 -0.00004 0.00000 -0.00242 -0.00243 2.07848 A34 1.93991 -0.00003 0.00000 -0.00117 -0.00118 1.93872 A35 1.90668 -0.00007 0.00000 -0.00583 -0.00584 1.90084 A36 1.89163 0.00001 0.00000 0.00000 -0.00001 1.89162 D1 -2.69294 -0.00006 0.00000 -0.09083 -0.09083 -2.78377 D2 0.68626 -0.00011 0.00000 -0.10457 -0.10457 0.58169 D3 -0.91089 -0.00019 0.00000 -0.10242 -0.10241 -1.01330 D4 -0.58981 -0.00008 0.00000 -0.09452 -0.09452 -0.68433 D5 2.78939 -0.00013 0.00000 -0.10826 -0.10826 2.68113 D6 1.19224 -0.00021 0.00000 -0.10610 -0.10610 1.08614 D7 1.52077 -0.00006 0.00000 -0.09596 -0.09597 1.42480 D8 -1.38321 -0.00012 0.00000 -0.10971 -0.10971 -1.49293 D9 -2.98037 -0.00020 0.00000 -0.10755 -0.10755 -3.08792 D10 -3.10431 0.00006 0.00000 0.00234 0.00234 -3.10197 D11 0.14479 0.00006 0.00000 -0.00051 -0.00051 0.14428 D12 -0.20156 0.00009 0.00000 0.01618 0.01618 -0.18538 D13 3.04754 0.00009 0.00000 0.01333 0.01333 3.06087 D14 1.35019 0.00012 0.00000 0.01481 0.01481 1.36500 D15 -1.68389 0.00012 0.00000 0.01196 0.01196 -1.67194 D16 -1.32075 -0.00001 0.00000 -0.01918 -0.01919 -1.33993 D17 2.87589 0.00004 0.00000 -0.01471 -0.01472 2.86117 D18 0.94547 -0.00006 0.00000 -0.02183 -0.02182 0.92365 D19 -1.14108 -0.00001 0.00000 -0.01736 -0.01735 -1.15843 D20 2.95920 0.00006 0.00000 -0.02053 -0.02053 2.93867 D21 0.87265 0.00010 0.00000 -0.01606 -0.01606 0.85659 D22 2.62769 0.00021 0.00000 0.06449 0.06448 2.69217 D23 -0.54327 0.00030 0.00000 0.07713 0.07714 -0.46614 D24 -0.40752 0.00021 0.00000 0.06155 0.06154 -0.34598 D25 2.70470 0.00029 0.00000 0.07419 0.07420 2.77889 D26 -3.14081 0.00004 0.00000 0.00568 0.00562 -3.13518 D27 -0.00697 0.00004 0.00000 0.00564 0.00559 -0.00137 D28 0.02829 -0.00004 0.00000 -0.00634 -0.00633 0.02196 D29 -3.12106 -0.00005 0.00000 -0.00638 -0.00636 -3.12742 D30 -3.13064 -0.00003 0.00000 -0.00717 -0.00722 -3.13785 D31 -0.02864 -0.00001 0.00000 -0.00328 -0.00331 -0.03195 D32 -0.01838 0.00004 0.00000 0.00539 0.00539 -0.01299 D33 3.08362 0.00007 0.00000 0.00928 0.00929 3.09291 D34 -0.01745 0.00001 0.00000 0.00276 0.00275 -0.01470 D35 3.13053 0.00001 0.00000 0.00127 0.00127 3.13180 D36 3.13195 0.00002 0.00000 0.00280 0.00279 3.13474 D37 -0.00325 0.00001 0.00000 0.00132 0.00131 -0.00195 D38 -0.00396 0.00002 0.00000 0.00191 0.00192 -0.00205 D39 -3.13317 -0.00000 0.00000 -0.00069 -0.00069 -3.13386 D40 3.13122 0.00003 0.00000 0.00340 0.00340 3.13462 D41 0.00202 0.00001 0.00000 0.00080 0.00079 0.00281 D42 0.01374 -0.00002 0.00000 -0.00286 -0.00285 0.01088 D43 -3.11848 -0.00003 0.00000 -0.00436 -0.00437 -3.12285 D44 -3.14023 0.00000 0.00000 -0.00026 -0.00025 -3.14048 D45 0.01073 -0.00001 0.00000 -0.00176 -0.00176 0.00897 D46 -0.00226 -0.00001 0.00000 -0.00086 -0.00087 -0.00313 D47 -3.10454 -0.00004 0.00000 -0.00483 -0.00485 -3.10938 D48 3.12999 -0.00001 0.00000 0.00064 0.00064 3.13063 D49 0.02771 -0.00003 0.00000 -0.00333 -0.00334 0.02437 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.270910 0.001800 NO RMS Displacement 0.061766 0.001200 NO Predicted change in Energy=-1.143961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030175 0.218836 -0.068266 2 6 0 0.080550 -0.128149 1.389642 3 6 0 1.154448 -0.111012 2.226275 4 1 0 0.958463 -0.441317 3.241724 5 6 0 2.504732 0.386390 2.018437 6 6 0 3.235173 0.787341 3.152642 7 6 0 4.526502 1.280502 3.041819 8 6 0 5.131673 1.370437 1.792149 9 6 0 4.433989 0.960641 0.658621 10 6 0 3.138424 0.476764 0.765652 11 1 0 2.629657 0.137231 -0.124246 12 1 0 4.906708 1.012153 -0.315034 13 1 0 6.142959 1.748403 1.701777 14 1 0 5.063262 1.590670 3.930329 15 1 0 2.770243 0.713214 4.129160 16 1 0 -0.800104 -0.632778 1.769935 17 1 0 -0.994184 0.454559 -0.355814 18 1 0 0.656211 1.077441 -0.311402 19 1 0 0.363418 -0.628595 -0.677548 20 6 0 -0.780717 1.804231 2.240948 21 17 0 0.425048 3.100270 2.224632 22 17 0 -1.279320 1.519972 3.932559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499478 0.000000 3 C 2.576375 1.361435 0.000000 4 H 3.500507 2.073405 1.085655 0.000000 5 C 3.241271 2.556715 1.453916 2.138335 0.000000 6 C 4.579243 3.727994 2.448390 2.588619 1.407383 7 C 5.569266 4.947775 3.737937 3.966803 2.436043 8 C 5.550911 5.284091 4.266319 4.774872 2.814316 9 C 4.524624 4.546679 3.789640 4.551614 2.429176 10 C 3.228492 3.178975 2.532798 3.424330 1.406842 11 H 2.601365 2.976614 2.786183 3.802283 2.160735 12 H 4.946799 5.243855 4.668962 5.509241 3.406781 13 H 6.545133 6.353872 5.349558 5.834836 3.897698 14 H 6.572873 5.851226 4.591116 4.631687 3.413458 15 H 5.036941 3.930305 2.628900 2.324443 2.152315 16 H 2.189427 1.083893 2.073827 2.301168 3.467333 17 H 1.089752 2.131013 3.406416 4.190190 4.228963 18 H 1.090064 2.162958 2.846132 3.875911 3.053315 19 H 1.095635 2.145633 3.053819 3.968607 3.589395 20 C 2.916074 2.280480 2.722725 3.011442 3.585242 21 Cl 3.703508 3.352398 3.293077 3.723150 3.425310 22 Cl 4.406170 3.321441 3.390389 3.054764 4.389524 6 7 8 9 10 6 C 0.000000 7 C 1.386730 0.000000 8 C 2.405754 1.391401 0.000000 9 C 2.772603 2.406346 1.392688 0.000000 10 C 2.409054 2.784546 2.413584 1.387112 0.000000 11 H 3.395185 3.863814 3.384294 2.132252 1.079835 12 H 3.856079 3.388958 2.149231 1.083569 2.140409 13 H 3.388786 2.151181 1.083386 2.151586 3.394205 14 H 2.142905 1.083404 2.150581 3.390722 3.867941 15 H 1.084086 2.142095 3.386726 3.856671 3.391851 16 H 4.495785 5.800954 6.260938 5.582986 4.213273 17 H 5.505222 6.534835 6.555814 5.545292 4.282129 18 H 4.328372 5.124889 4.953840 3.902076 2.771685 19 H 4.992215 5.899968 5.729903 4.569526 3.317424 20 C 4.241772 5.392798 5.945247 5.514396 4.392987 21 Cl 3.756015 4.560842 5.033059 4.806455 4.046458 22 Cl 4.639576 5.878634 6.760514 6.608587 5.534804 11 12 13 14 15 11 H 0.000000 12 H 2.446804 0.000000 13 H 4.274755 2.477481 0.000000 14 H 4.947170 4.287459 2.481344 0.000000 15 H 4.294529 4.940112 4.282408 2.463209 0.000000 16 H 3.993006 6.294489 7.340354 6.632502 4.486091 17 H 3.645071 5.927318 7.539664 7.506958 5.861126 18 H 2.193972 4.250999 5.882813 6.138223 4.931570 19 H 2.455295 4.844064 6.686883 6.945949 5.540551 20 C 4.472548 6.285478 6.944863 6.087011 4.167132 21 Cl 4.376886 5.558364 5.898765 5.167332 3.850351 22 Cl 5.800840 7.521095 7.753631 6.342976 4.133821 16 17 18 19 20 16 H 0.000000 17 H 2.395574 0.000000 18 H 3.062298 1.764585 0.000000 19 H 2.709977 1.766301 1.769280 0.000000 20 C 2.482184 2.934340 3.017860 3.968036 0.000000 21 Cl 3.955173 3.958877 3.252191 4.725557 1.770270 22 Cl 3.088839 4.427928 4.685437 5.344906 1.786325 21 22 21 Cl 0.000000 22 Cl 2.884307 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741619 2.663709 0.289761 2 6 0 -0.973887 1.615449 -0.756965 3 6 0 -0.122078 0.642607 -1.182999 4 1 0 -0.496757 0.014950 -1.985688 5 6 0 1.170538 0.226378 -0.663606 6 6 0 1.577762 -1.098179 -0.909461 7 6 0 2.792354 -1.577869 -0.442894 8 6 0 3.643878 -0.739175 0.269494 9 6 0 3.269270 0.580979 0.507069 10 6 0 2.050298 1.060246 0.050461 11 1 0 1.796060 2.095731 0.221278 12 1 0 3.936131 1.243387 1.046175 13 1 0 4.596857 -1.107752 0.629642 14 1 0 3.077531 -2.604601 -0.638491 15 1 0 0.920534 -1.753636 -1.469523 16 1 0 -1.849380 1.773948 -1.376007 17 1 0 -1.697623 3.042624 0.650371 18 1 0 -0.185614 2.278997 1.144801 19 1 0 -0.181917 3.507822 -0.128119 20 6 0 -2.229101 0.162261 0.473186 21 17 0 -1.215150 -0.774928 1.581082 22 17 0 -3.051927 -0.972714 -0.633947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1150102 0.4388788 0.3943932 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 830.7340204125 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.54D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 0.003181 -0.000577 -0.004023 Ang= 0.59 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52640861 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040032 -0.000031329 -0.000186499 2 6 -0.001808030 0.000322229 -0.001372942 3 6 0.001632932 -0.000281850 0.001363991 4 1 0.000016565 -0.000035215 0.000033880 5 6 0.000325864 0.000290735 0.000186488 6 6 0.000006027 -0.000103392 0.000033213 7 6 0.000028120 -0.000012060 -0.000034939 8 6 -0.000001521 0.000022893 -0.000002167 9 6 0.000036186 -0.000016766 0.000004371 10 6 -0.000012935 -0.000038926 0.000126666 11 1 -0.000046829 -0.000029450 -0.000059317 12 1 -0.000001067 0.000001110 -0.000003383 13 1 -0.000000370 0.000003174 -0.000003628 14 1 0.000003446 -0.000009886 0.000006025 15 1 0.000065302 -0.000025516 -0.000020164 16 1 -0.000000162 -0.000069539 -0.000024498 17 1 -0.000007940 -0.000005836 -0.000025829 18 1 -0.000077227 -0.000136483 -0.000051405 19 1 -0.000033200 0.000056205 0.000001568 20 6 -0.000121673 -0.000021946 0.000102047 21 17 -0.000108439 0.000088789 -0.000064061 22 17 0.000064919 0.000033055 -0.000009417 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808030 RMS 0.000394434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002618856 RMS 0.000274469 Search for a saddle point. Step number 21 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 13 15 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01328 0.00054 0.00151 0.00653 0.01378 Eigenvalues --- 0.01617 0.01652 0.01711 0.02055 0.02220 Eigenvalues --- 0.02392 0.02590 0.02624 0.02709 0.02769 Eigenvalues --- 0.02870 0.03201 0.04446 0.04525 0.06528 Eigenvalues --- 0.06922 0.08559 0.09773 0.10962 0.11316 Eigenvalues --- 0.11654 0.11878 0.12144 0.12404 0.12678 Eigenvalues --- 0.12957 0.14423 0.15254 0.16367 0.17109 Eigenvalues --- 0.18261 0.19332 0.19579 0.20368 0.21942 Eigenvalues --- 0.27609 0.30553 0.32019 0.32810 0.33141 Eigenvalues --- 0.33868 0.34610 0.35429 0.35469 0.35492 Eigenvalues --- 0.35612 0.35738 0.35814 0.38700 0.40968 Eigenvalues --- 0.41825 0.44447 0.45492 0.50132 0.51344 Eigenvectors required to have negative eigenvalues: R7 D21 D17 D19 D12 1 0.90200 0.12523 0.12133 0.12077 0.10593 A9 A34 D7 D4 R5 1 -0.10554 -0.09924 0.09320 0.09277 -0.09206 RFO step: Lambda0=5.203689319D-07 Lambda=-8.14124470D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06793457 RMS(Int)= 0.00308997 Iteration 2 RMS(Cart)= 0.00328877 RMS(Int)= 0.00003844 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00003826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83360 0.00023 0.00000 0.00137 0.00137 2.83497 R2 2.05933 0.00001 0.00000 0.00031 0.00031 2.05965 R3 2.05992 -0.00014 0.00000 -0.00109 -0.00109 2.05883 R4 2.07045 -0.00005 0.00000 -0.00013 -0.00013 2.07032 R5 2.57274 0.00262 0.00000 0.00144 0.00144 2.57418 R6 2.04826 0.00002 0.00000 -0.00004 -0.00004 2.04822 R7 4.30948 0.00016 0.00000 -0.04522 -0.04522 4.26426 R8 2.05159 0.00004 0.00000 -0.00031 -0.00031 2.05129 R9 2.74750 0.00037 0.00000 -0.00077 -0.00077 2.74674 R10 2.65957 0.00002 0.00000 0.00077 0.00077 2.66034 R11 2.65855 -0.00006 0.00000 0.00073 0.00073 2.65928 R12 2.62054 0.00004 0.00000 -0.00066 -0.00066 2.61988 R13 2.04863 -0.00004 0.00000 -0.00015 -0.00015 2.04848 R14 2.62937 -0.00001 0.00000 0.00049 0.00049 2.62986 R15 2.04734 0.00000 0.00000 -0.00001 -0.00001 2.04733 R16 2.63180 -0.00002 0.00000 -0.00053 -0.00053 2.63127 R17 2.04730 0.00000 0.00000 -0.00001 -0.00001 2.04730 R18 2.62126 0.00002 0.00000 0.00023 0.00023 2.62149 R19 2.04765 0.00000 0.00000 -0.00002 -0.00002 2.04763 R20 2.04059 0.00008 0.00000 -0.00016 -0.00016 2.04044 R21 3.34532 -0.00001 0.00000 0.00421 0.00421 3.34954 R22 3.37566 -0.00003 0.00000 -0.00102 -0.00102 3.37464 A1 1.91578 0.00001 0.00000 -0.00028 -0.00028 1.91550 A2 1.96042 0.00011 0.00000 0.00322 0.00322 1.96364 A3 1.92995 0.00002 0.00000 -0.00201 -0.00201 1.92794 A4 1.88664 -0.00004 0.00000 -0.00108 -0.00108 1.88555 A5 1.88228 -0.00003 0.00000 -0.00032 -0.00032 1.88197 A6 1.88653 -0.00007 0.00000 0.00036 0.00036 1.88689 A7 2.24091 0.00021 0.00000 -0.00020 -0.00029 2.24062 A8 2.00597 -0.00006 0.00000 -0.00252 -0.00263 2.00334 A9 1.72560 -0.00012 0.00000 0.00298 0.00299 1.72858 A10 2.01655 -0.00017 0.00000 -0.00259 -0.00274 2.01381 A11 1.62867 0.00026 0.00000 0.00747 0.00748 1.63615 A12 1.52746 -0.00006 0.00000 0.01507 0.01509 1.54255 A13 2.01369 -0.00016 0.00000 -0.00341 -0.00342 2.01028 A14 2.27711 0.00038 0.00000 0.00495 0.00495 2.28206 A15 1.98826 -0.00021 0.00000 -0.00191 -0.00191 1.98635 A16 2.05361 0.00020 0.00000 0.00008 0.00006 2.05368 A17 2.17439 -0.00019 0.00000 0.00069 0.00067 2.17506 A18 2.05507 -0.00002 0.00000 -0.00090 -0.00091 2.05416 A19 2.11790 -0.00002 0.00000 0.00038 0.00038 2.11828 A20 2.07586 0.00005 0.00000 0.00003 0.00003 2.07589 A21 2.08940 -0.00003 0.00000 -0.00041 -0.00041 2.08899 A22 2.09414 0.00002 0.00000 0.00018 0.00018 2.09432 A23 2.09166 -0.00001 0.00000 -0.00006 -0.00006 2.09160 A24 2.09738 -0.00001 0.00000 -0.00013 -0.00013 2.09725 A25 2.08760 -0.00002 0.00000 -0.00014 -0.00014 2.08746 A26 2.09839 0.00001 0.00000 -0.00003 -0.00003 2.09837 A27 2.09715 0.00001 0.00000 0.00016 0.00016 2.09732 A28 2.10336 -0.00001 0.00000 0.00005 0.00005 2.10341 A29 2.09303 0.00000 0.00000 0.00015 0.00015 2.09318 A30 2.08677 0.00000 0.00000 -0.00021 -0.00021 2.08656 A31 2.10811 0.00004 0.00000 0.00036 0.00036 2.10847 A32 2.09606 -0.00003 0.00000 0.00030 0.00030 2.09636 A33 2.07848 -0.00001 0.00000 -0.00073 -0.00073 2.07775 A34 1.93872 0.00030 0.00000 -0.02679 -0.02667 1.91206 A35 1.90084 0.00000 0.00000 0.03368 0.03380 1.93464 A36 1.89162 -0.00008 0.00000 0.00031 0.00055 1.89217 D1 -2.78377 -0.00017 0.00000 -0.02111 -0.02110 -2.80487 D2 0.58169 -0.00000 0.00000 0.00896 0.00895 0.59064 D3 -1.01330 0.00014 0.00000 -0.00883 -0.00883 -1.02213 D4 -0.68433 -0.00014 0.00000 -0.02055 -0.02055 -0.70488 D5 2.68113 0.00002 0.00000 0.00951 0.00950 2.69063 D6 1.08614 0.00016 0.00000 -0.00828 -0.00828 1.07786 D7 1.42480 -0.00014 0.00000 -0.01930 -0.01930 1.40550 D8 -1.49293 0.00003 0.00000 0.01076 0.01076 -1.48217 D9 -3.08792 0.00016 0.00000 -0.00703 -0.00702 -3.09494 D10 -3.10197 0.00014 0.00000 0.02356 0.02355 -3.07842 D11 0.14428 0.00005 0.00000 0.02854 0.02853 0.17281 D12 -0.18538 -0.00002 0.00000 -0.00665 -0.00664 -0.19202 D13 3.06087 -0.00010 0.00000 -0.00167 -0.00166 3.05921 D14 1.36500 0.00002 0.00000 0.01351 0.01350 1.37850 D15 -1.67194 -0.00006 0.00000 0.01849 0.01848 -1.65346 D16 -1.33993 0.00003 0.00000 0.11112 0.11106 -1.22887 D17 2.86117 -0.00006 0.00000 0.10569 0.10576 2.96693 D18 0.92365 0.00028 0.00000 0.11340 0.11331 1.03696 D19 -1.15843 0.00019 0.00000 0.10797 0.10801 -1.05043 D20 2.93867 0.00011 0.00000 0.11131 0.11126 3.04993 D21 0.85659 0.00002 0.00000 0.10587 0.10596 0.96254 D22 2.69217 0.00017 0.00000 0.03914 0.03914 2.73131 D23 -0.46614 0.00008 0.00000 0.02951 0.02951 -0.43663 D24 -0.34598 0.00008 0.00000 0.04414 0.04414 -0.30184 D25 2.77889 -0.00001 0.00000 0.03451 0.03451 2.81340 D26 -3.13518 -0.00005 0.00000 -0.00541 -0.00541 -3.14059 D27 -0.00137 -0.00003 0.00000 -0.00475 -0.00474 -0.00612 D28 0.02196 0.00004 0.00000 0.00353 0.00353 0.02549 D29 -3.12742 0.00006 0.00000 0.00420 0.00420 -3.12322 D30 -3.13785 0.00005 0.00000 0.00525 0.00525 -3.13260 D31 -0.03195 0.00005 0.00000 0.00312 0.00312 -0.02883 D32 -0.01299 -0.00004 0.00000 -0.00438 -0.00438 -0.01737 D33 3.09291 -0.00004 0.00000 -0.00651 -0.00651 3.08640 D34 -0.01470 -0.00001 0.00000 -0.00079 -0.00079 -0.01548 D35 3.13180 0.00000 0.00000 0.00042 0.00042 3.13222 D36 3.13474 -0.00003 0.00000 -0.00146 -0.00146 3.13328 D37 -0.00195 -0.00002 0.00000 -0.00026 -0.00026 -0.00220 D38 -0.00205 -0.00002 0.00000 -0.00122 -0.00123 -0.00327 D39 -3.13386 -0.00000 0.00000 -0.00127 -0.00127 -3.13513 D40 3.13462 -0.00003 0.00000 -0.00243 -0.00243 3.13219 D41 0.00281 -0.00001 0.00000 -0.00248 -0.00248 0.00033 D42 0.01088 0.00002 0.00000 0.00036 0.00036 0.01125 D43 -3.12285 0.00002 0.00000 0.00086 0.00086 -3.12199 D44 -3.14048 -0.00000 0.00000 0.00041 0.00041 -3.14008 D45 0.00897 -0.00000 0.00000 0.00090 0.00090 0.00987 D46 -0.00313 0.00001 0.00000 0.00252 0.00252 -0.00061 D47 -3.10938 0.00001 0.00000 0.00461 0.00461 -3.10478 D48 3.13063 0.00001 0.00000 0.00203 0.00203 3.13266 D49 0.02437 0.00001 0.00000 0.00412 0.00412 0.02849 Item Value Threshold Converged? Maximum Force 0.002619 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.423887 0.001800 NO RMS Displacement 0.068651 0.001200 NO Predicted change in Energy=-4.388489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020257 0.194251 -0.064799 2 6 0 0.072757 -0.132173 1.398519 3 6 0 1.150780 -0.113473 2.231045 4 1 0 0.957168 -0.449282 3.244969 5 6 0 2.497730 0.393676 2.028019 6 6 0 3.243652 0.743079 3.169681 7 6 0 4.535349 1.235608 3.064888 8 6 0 5.126961 1.376097 1.813097 9 6 0 4.415466 1.015781 0.671720 10 6 0 3.119449 0.531553 0.773127 11 1 0 2.601926 0.226903 -0.124215 12 1 0 4.877490 1.105812 -0.304255 13 1 0 6.138302 1.754954 1.727232 14 1 0 5.083814 1.504956 3.959533 15 1 0 2.790451 0.628394 4.147702 16 1 0 -0.800343 -0.648506 1.780457 17 1 0 -1.006480 0.415081 -0.356289 18 1 0 0.636574 1.054900 -0.322512 19 1 0 0.361704 -0.659667 -0.660203 20 6 0 -0.781871 1.787533 2.220930 21 17 0 0.388433 3.100344 2.000321 22 17 0 -1.132256 1.631385 3.965026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500203 0.000000 3 C 2.577533 1.362198 0.000000 4 H 3.499501 2.071744 1.085494 0.000000 5 C 3.249236 2.559938 1.453511 2.136557 0.000000 6 C 4.599277 3.735995 2.448435 2.579806 1.407790 7 C 5.591549 4.956040 3.737729 3.959124 2.436357 8 C 5.567915 5.290721 4.266558 4.771733 2.814995 9 C 4.531582 4.550292 3.790103 4.552784 2.429871 10 C 3.228140 3.180248 2.533227 3.427462 1.407230 11 H 2.582559 2.973945 2.787280 3.809705 2.161199 12 H 4.947828 5.245713 4.669344 5.512189 3.407330 13 H 6.563357 6.360829 5.349788 5.831495 3.898373 14 H 6.599455 5.860860 4.590832 4.621564 3.413725 15 H 5.060398 3.939839 2.629156 2.310246 2.152634 16 H 2.188285 1.083873 2.072721 2.296374 3.467668 17 H 1.089917 2.131569 3.409902 4.191909 4.238499 18 H 1.089486 2.165405 2.854848 3.884877 3.070199 19 H 1.095567 2.144778 3.046355 3.955908 3.591473 20 C 2.899398 2.256550 2.710916 3.012683 3.568731 21 Cl 3.584083 3.303177 3.311046 3.804268 3.431611 22 Cl 4.430929 3.339034 3.356110 3.035350 4.296594 6 7 8 9 10 6 C 0.000000 7 C 1.386379 0.000000 8 C 2.405802 1.391661 0.000000 9 C 2.772602 2.406231 1.392406 0.000000 10 C 2.409074 2.784355 2.413482 1.387235 0.000000 11 H 3.395291 3.863417 3.383730 2.131846 1.079752 12 H 3.856064 3.388957 2.149063 1.083558 2.140382 13 H 3.388739 2.151396 1.083382 2.151429 3.394187 14 H 2.142550 1.083399 2.150733 3.390531 3.867742 15 H 1.084006 2.141463 3.386550 3.856578 3.391957 16 H 4.496704 5.802522 6.263626 5.586037 4.215688 17 H 5.532058 6.564265 6.576388 5.551139 4.279303 18 H 4.369154 5.167938 4.982727 3.907692 2.763872 19 H 4.994130 5.906579 5.741883 4.584117 3.328453 20 C 4.265660 5.411997 5.937163 5.477953 4.346713 21 Cl 3.882831 4.669845 5.045961 4.725207 3.945015 22 Cl 4.535442 5.752272 6.623727 6.480899 5.429074 11 12 13 14 15 11 H 0.000000 12 H 2.446035 0.000000 13 H 4.274196 2.477493 0.000000 14 H 4.946735 4.287397 2.481454 0.000000 15 H 4.294882 4.939998 4.282047 2.462373 0.000000 16 H 3.996192 6.297733 7.343314 6.633934 4.486438 17 H 3.620754 5.924603 7.562026 7.543595 5.894754 18 H 2.141847 4.241261 5.912744 6.190025 4.980353 19 H 2.468174 4.861681 6.700696 6.951682 5.538399 20 C 4.402880 6.234555 6.937839 6.124447 4.221083 21 Cl 4.203554 5.425944 5.911485 5.332015 4.060970 22 Cl 5.713018 7.390537 7.608154 6.217358 4.053023 16 17 18 19 20 16 H 0.000000 17 H 2.395703 0.000000 18 H 3.064115 1.763558 0.000000 19 H 2.703201 1.766175 1.768991 0.000000 20 C 2.475610 2.928503 3.002971 3.949364 0.000000 21 Cl 3.938960 3.835366 3.104991 4.606168 1.772499 22 Cl 3.174967 4.490988 4.673765 5.373414 1.785784 21 22 21 Cl 0.000000 22 Cl 2.886243 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797159 2.667716 0.056961 2 6 0 -1.002377 1.538321 -0.908938 3 6 0 -0.128964 0.551738 -1.254462 4 1 0 -0.479957 -0.126501 -2.025884 5 6 0 1.152979 0.175944 -0.681666 6 6 0 1.597853 -1.144192 -0.884651 7 6 0 2.808042 -1.584855 -0.371518 8 6 0 3.619261 -0.710675 0.345737 9 6 0 3.209155 0.605758 0.539674 10 6 0 1.994382 1.046691 0.035369 11 1 0 1.715353 2.081065 0.169821 12 1 0 3.844925 1.295817 1.081629 13 1 0 4.568451 -1.049390 0.743266 14 1 0 3.122254 -2.608667 -0.535320 15 1 0 0.973447 -1.827176 -1.449204 16 1 0 -1.859941 1.649494 -1.562395 17 1 0 -1.762601 3.068751 0.365201 18 1 0 -0.259083 2.358213 0.952317 19 1 0 -0.232716 3.478688 -0.416321 20 6 0 -2.250336 0.181276 0.392234 21 17 0 -1.241471 -0.495175 1.683110 22 17 0 -2.926008 -1.168744 -0.561671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0877557 0.4456514 0.4041122 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 832.5886657429 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.50D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998824 0.047721 0.004368 -0.007384 Ang= 5.56 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52636997 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000662045 0.000007851 -0.000049985 2 6 -0.002672658 -0.000024450 -0.002008780 3 6 0.002689734 0.000747571 0.002317306 4 1 0.000154635 -0.000010129 0.000079313 5 6 0.000277020 -0.000872589 -0.000036553 6 6 -0.000124832 0.000190065 -0.000036119 7 6 0.000019008 -0.000038700 -0.000011573 8 6 0.000001261 0.000083869 0.000031893 9 6 -0.000051048 -0.000013140 -0.000008934 10 6 0.000095629 -0.000032936 0.000022357 11 1 0.000096081 0.000160997 0.000058790 12 1 0.000009999 -0.000019063 0.000000004 13 1 0.000012321 -0.000030148 0.000001807 14 1 -0.000011380 0.000026517 -0.000001162 15 1 -0.000038110 0.000032423 0.000004498 16 1 -0.000036445 0.000002739 -0.000024720 17 1 -0.000022072 -0.000054777 -0.000009573 18 1 -0.000120833 0.000051770 0.000012194 19 1 0.000053403 0.000042857 0.000097788 20 6 0.000466559 -0.000104829 -0.000725769 21 17 -0.000145260 0.000044303 0.000373495 22 17 0.000009034 -0.000190200 -0.000086278 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689734 RMS 0.000636896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003961244 RMS 0.000437671 Search for a saddle point. Step number 22 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 13 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01242 0.00110 0.00293 0.00596 0.01379 Eigenvalues --- 0.01615 0.01652 0.01709 0.02051 0.02216 Eigenvalues --- 0.02378 0.02538 0.02613 0.02705 0.02766 Eigenvalues --- 0.02854 0.03197 0.04446 0.04526 0.06544 Eigenvalues --- 0.06925 0.08551 0.09756 0.10962 0.11315 Eigenvalues --- 0.11665 0.11878 0.12145 0.12404 0.12680 Eigenvalues --- 0.12959 0.14424 0.15258 0.16418 0.17107 Eigenvalues --- 0.18257 0.19332 0.19579 0.20368 0.21961 Eigenvalues --- 0.27603 0.30560 0.32012 0.32808 0.33133 Eigenvalues --- 0.33865 0.34609 0.35430 0.35469 0.35495 Eigenvalues --- 0.35612 0.35738 0.35814 0.38679 0.40962 Eigenvalues --- 0.41867 0.44446 0.45495 0.50170 0.51491 Eigenvectors required to have negative eigenvalues: R7 D12 D7 A9 D4 1 0.92356 0.12034 0.09821 -0.09800 0.09685 D11 D2 D1 D13 D5 1 -0.09657 -0.09486 0.09404 0.09306 -0.09205 RFO step: Lambda0=5.210347931D-05 Lambda=-1.78632793D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03968213 RMS(Int)= 0.00126835 Iteration 2 RMS(Cart)= 0.00131682 RMS(Int)= 0.00002114 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00002113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83497 -0.00001 0.00000 -0.00096 -0.00096 2.83401 R2 2.05965 0.00001 0.00000 -0.00026 -0.00026 2.05939 R3 2.05883 -0.00003 0.00000 0.00070 0.00070 2.05953 R4 2.07032 -0.00007 0.00000 0.00001 0.00001 2.07034 R5 2.57418 0.00396 0.00000 0.00274 0.00274 2.57692 R6 2.04822 0.00002 0.00000 -0.00003 -0.00003 2.04820 R7 4.26426 -0.00050 0.00000 0.05751 0.05751 4.32177 R8 2.05129 0.00005 0.00000 0.00036 0.00036 2.05164 R9 2.74674 0.00008 0.00000 0.00092 0.00092 2.74766 R10 2.66034 -0.00003 0.00000 -0.00057 -0.00057 2.65977 R11 2.65928 0.00004 0.00000 -0.00050 -0.00050 2.65878 R12 2.61988 -0.00001 0.00000 0.00048 0.00048 2.62036 R13 2.04848 0.00002 0.00000 0.00006 0.00006 2.04853 R14 2.62986 -0.00005 0.00000 -0.00035 -0.00035 2.62951 R15 2.04733 0.00000 0.00000 0.00002 0.00002 2.04735 R16 2.63127 0.00001 0.00000 0.00037 0.00037 2.63164 R17 2.04730 0.00000 0.00000 -0.00000 -0.00000 2.04730 R18 2.62149 -0.00001 0.00000 -0.00017 -0.00017 2.62132 R19 2.04763 0.00000 0.00000 0.00002 0.00002 2.04765 R20 2.04044 -0.00014 0.00000 0.00010 0.00010 2.04053 R21 3.34954 -0.00011 0.00000 -0.00411 -0.00411 3.34543 R22 3.37464 -0.00007 0.00000 -0.00080 -0.00080 3.37384 A1 1.91550 -0.00000 0.00000 0.00032 0.00032 1.91582 A2 1.96364 0.00004 0.00000 -0.00154 -0.00154 1.96210 A3 1.92794 -0.00009 0.00000 0.00169 0.00169 1.92964 A4 1.88555 -0.00003 0.00000 0.00032 0.00032 1.88587 A5 1.88197 0.00004 0.00000 0.00014 0.00014 1.88210 A6 1.88689 0.00004 0.00000 -0.00090 -0.00090 1.88599 A7 2.24062 0.00062 0.00000 0.00386 0.00380 2.24442 A8 2.00334 -0.00040 0.00000 0.00165 0.00154 2.00488 A9 1.72858 -0.00018 0.00000 -0.00436 -0.00434 1.72424 A10 2.01381 -0.00019 0.00000 -0.00053 -0.00062 2.01319 A11 1.63615 -0.00003 0.00000 -0.00218 -0.00217 1.63398 A12 1.54255 0.00004 0.00000 -0.01548 -0.01549 1.52706 A13 2.01028 -0.00027 0.00000 0.00099 0.00098 2.01125 A14 2.28206 0.00086 0.00000 -0.00059 -0.00060 2.28146 A15 1.98635 -0.00058 0.00000 0.00034 0.00033 1.98668 A16 2.05368 -0.00045 0.00000 0.00000 -0.00001 2.05367 A17 2.17506 0.00055 0.00000 -0.00026 -0.00027 2.17479 A18 2.05416 -0.00009 0.00000 0.00040 0.00039 2.05456 A19 2.11828 0.00008 0.00000 -0.00015 -0.00015 2.11813 A20 2.07589 -0.00006 0.00000 0.00010 0.00010 2.07599 A21 2.08899 -0.00002 0.00000 0.00006 0.00006 2.08905 A22 2.09432 -0.00000 0.00000 -0.00002 -0.00002 2.09430 A23 2.09160 -0.00000 0.00000 -0.00005 -0.00005 2.09155 A24 2.09725 0.00000 0.00000 0.00007 0.00007 2.09733 A25 2.08746 -0.00004 0.00000 -0.00009 -0.00009 2.08737 A26 2.09837 0.00002 0.00000 0.00011 0.00011 2.09848 A27 2.09732 0.00002 0.00000 -0.00002 -0.00002 2.09730 A28 2.10341 0.00003 0.00000 0.00002 0.00002 2.10343 A29 2.09318 -0.00002 0.00000 -0.00010 -0.00010 2.09308 A30 2.08656 -0.00001 0.00000 0.00009 0.00009 2.08665 A31 2.10847 0.00002 0.00000 -0.00008 -0.00008 2.10839 A32 2.09636 0.00008 0.00000 -0.00004 -0.00005 2.09631 A33 2.07775 -0.00010 0.00000 0.00023 0.00023 2.07798 A34 1.91206 0.00086 0.00000 0.01771 0.01777 1.92982 A35 1.93464 -0.00071 0.00000 -0.02566 -0.02561 1.90903 A36 1.89217 -0.00017 0.00000 -0.00097 -0.00087 1.89130 D1 -2.80487 -0.00003 0.00000 0.00233 0.00234 -2.80253 D2 0.59064 -0.00012 0.00000 -0.02197 -0.02198 0.56866 D3 -1.02213 -0.00001 0.00000 -0.00294 -0.00294 -1.02507 D4 -0.70488 -0.00003 0.00000 0.00193 0.00194 -0.70293 D5 2.69063 -0.00013 0.00000 -0.02236 -0.02237 2.66826 D6 1.07786 -0.00002 0.00000 -0.00334 -0.00334 1.07452 D7 1.40550 -0.00002 0.00000 0.00092 0.00093 1.40644 D8 -1.48217 -0.00011 0.00000 -0.02338 -0.02339 -1.50556 D9 -3.09494 -0.00000 0.00000 -0.00435 -0.00435 -3.09929 D10 -3.07842 -0.00014 0.00000 -0.01550 -0.01550 -3.09391 D11 0.17281 -0.00025 0.00000 -0.02450 -0.02450 0.14831 D12 -0.19202 -0.00007 0.00000 0.00919 0.00919 -0.18283 D13 3.05921 -0.00018 0.00000 0.00019 0.00018 3.05939 D14 1.37850 -0.00005 0.00000 -0.00905 -0.00904 1.36946 D15 -1.65346 -0.00016 0.00000 -0.01805 -0.01805 -1.67150 D16 -1.22887 -0.00057 0.00000 -0.07886 -0.07887 -1.30774 D17 2.96693 -0.00046 0.00000 -0.07295 -0.07290 2.89403 D18 1.03696 0.00003 0.00000 -0.07638 -0.07643 0.96054 D19 -1.05043 0.00014 0.00000 -0.07047 -0.07046 -1.12089 D20 3.04993 -0.00016 0.00000 -0.07783 -0.07787 2.97206 D21 0.96254 -0.00005 0.00000 -0.07192 -0.07190 0.89064 D22 2.73131 -0.00012 0.00000 -0.00586 -0.00586 2.72546 D23 -0.43663 -0.00000 0.00000 0.00041 0.00041 -0.43623 D24 -0.30184 -0.00024 0.00000 -0.01479 -0.01479 -0.31663 D25 2.81340 -0.00012 0.00000 -0.00853 -0.00853 2.80487 D26 -3.14059 0.00006 0.00000 0.00250 0.00250 -3.13809 D27 -0.00612 0.00005 0.00000 0.00296 0.00296 -0.00316 D28 0.02549 -0.00006 0.00000 -0.00331 -0.00331 0.02218 D29 -3.12322 -0.00007 0.00000 -0.00285 -0.00285 -3.12607 D30 -3.13260 -0.00005 0.00000 -0.00287 -0.00286 -3.13547 D31 -0.02883 -0.00002 0.00000 0.00046 0.00046 -0.02837 D32 -0.01737 0.00006 0.00000 0.00339 0.00339 -0.01398 D33 3.08640 0.00009 0.00000 0.00672 0.00672 3.09312 D34 -0.01548 0.00002 0.00000 0.00134 0.00134 -0.01415 D35 3.13222 0.00000 0.00000 0.00029 0.00029 3.13251 D36 3.13328 0.00004 0.00000 0.00087 0.00087 3.13415 D37 -0.00220 0.00001 0.00000 -0.00017 -0.00017 -0.00237 D38 -0.00327 0.00001 0.00000 0.00065 0.00065 -0.00262 D39 -3.13513 0.00001 0.00000 0.00061 0.00061 -3.13452 D40 3.13219 0.00003 0.00000 0.00170 0.00170 3.13389 D41 0.00033 0.00003 0.00000 0.00166 0.00166 0.00199 D42 0.01125 -0.00001 0.00000 -0.00055 -0.00055 0.01070 D43 -3.12199 -0.00002 0.00000 -0.00120 -0.00120 -3.12319 D44 -3.14008 -0.00001 0.00000 -0.00051 -0.00051 -3.14059 D45 0.00987 -0.00002 0.00000 -0.00116 -0.00116 0.00871 D46 -0.00061 -0.00003 0.00000 -0.00153 -0.00153 -0.00214 D47 -3.10478 -0.00006 0.00000 -0.00482 -0.00482 -3.10960 D48 3.13266 -0.00002 0.00000 -0.00089 -0.00089 3.13177 D49 0.02849 -0.00005 0.00000 -0.00417 -0.00417 0.02432 Item Value Threshold Converged? Maximum Force 0.003961 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.255942 0.001800 NO RMS Displacement 0.039821 0.001200 NO Predicted change in Energy=-6.649623D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023056 0.199374 -0.068366 2 6 0 0.079636 -0.131363 1.393309 3 6 0 1.155814 -0.105157 2.230381 4 1 0 0.959795 -0.432784 3.246720 5 6 0 2.506191 0.392774 2.023847 6 6 0 3.247389 0.762975 3.161653 7 6 0 4.540672 1.251202 3.052982 8 6 0 5.137370 1.367660 1.801344 9 6 0 4.429172 0.988492 0.663791 10 6 0 3.131884 0.508762 0.769013 11 1 0 2.615165 0.193403 -0.125150 12 1 0 4.894798 1.060855 -0.311955 13 1 0 6.149963 1.742459 1.712486 14 1 0 5.085746 1.536750 3.944687 15 1 0 2.789764 0.667772 4.139740 16 1 0 -0.797077 -0.637607 1.780405 17 1 0 -1.005587 0.412226 -0.358556 18 1 0 0.631961 1.066921 -0.322109 19 1 0 0.372500 -0.648050 -0.668404 20 6 0 -0.797652 1.809937 2.225178 21 17 0 0.391448 3.118409 2.135759 22 17 0 -1.244699 1.572195 3.937234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499694 0.000000 3 C 2.580720 1.363648 0.000000 4 H 3.502413 2.073805 1.085684 0.000000 5 C 3.252801 2.561341 1.453998 2.137360 0.000000 6 C 4.598586 3.736515 2.448593 2.582666 1.407489 7 C 5.590887 4.956496 3.738135 3.961822 2.436213 8 C 5.569282 5.290958 4.266855 4.773137 2.814784 9 C 4.535704 4.550246 3.790138 4.552815 2.429503 10 C 3.234460 3.180523 2.533248 3.426881 1.406966 11 H 2.592738 2.973231 2.787000 3.808132 2.160975 12 H 4.953318 5.245484 4.669375 5.511750 3.407015 13 H 6.564414 6.360972 5.350087 5.832959 3.898163 14 H 6.597272 5.861167 4.591195 4.624900 3.413563 15 H 5.057887 3.940342 2.629233 2.314627 2.152450 16 H 2.188861 1.083860 2.073587 2.297527 3.468793 17 H 1.089781 2.131250 3.412028 4.192229 4.243679 18 H 1.089857 2.164164 2.857165 3.884988 3.077454 19 H 1.095575 2.145552 3.051437 3.964776 3.589452 20 C 2.920243 2.286982 2.735625 3.026874 3.600593 21 Cl 3.676227 3.348055 3.314300 3.764070 3.451629 22 Cl 4.420031 3.335795 3.389590 3.058847 4.372786 6 7 8 9 10 6 C 0.000000 7 C 1.386635 0.000000 8 C 2.405849 1.391477 0.000000 9 C 2.772505 2.406176 1.392601 0.000000 10 C 2.408878 2.784316 2.413583 1.387144 0.000000 11 H 3.395172 3.863553 3.384047 2.131951 1.079805 12 H 3.855989 3.388871 2.149187 1.083571 2.140366 13 H 3.388866 2.151297 1.083382 2.151593 3.394253 14 H 2.142761 1.083411 2.150622 3.390568 3.867718 15 H 1.084037 2.141755 3.386619 3.856519 3.391773 16 H 4.497464 5.803329 6.264119 5.586117 4.215899 17 H 5.531971 6.565323 6.581332 5.560025 4.289452 18 H 4.366857 5.167516 4.989810 3.923896 2.784188 19 H 4.992526 5.901655 5.732951 4.572702 3.319425 20 C 4.281994 5.430944 5.966551 5.516556 4.388021 21 Cl 3.841474 4.641532 5.069588 4.796504 4.023461 22 Cl 4.629818 5.861353 6.733101 6.576393 5.506631 11 12 13 14 15 11 H 0.000000 12 H 2.446241 0.000000 13 H 4.274492 2.477577 0.000000 14 H 4.946911 4.287417 2.481450 0.000000 15 H 4.294741 4.939967 4.282225 2.462661 0.000000 16 H 3.995637 6.297634 7.343752 6.634723 4.487305 17 H 3.634860 5.936113 7.567076 7.542333 5.891066 18 H 2.175988 4.262854 5.919821 6.185668 4.972276 19 H 2.456159 4.847535 6.690460 6.947564 5.540108 20 C 4.447983 6.277115 6.966834 6.135611 4.223701 21 Cl 4.314196 5.523133 5.935730 5.273547 3.971584 22 Cl 5.770839 7.484016 7.723957 6.330548 4.139551 16 17 18 19 20 16 H 0.000000 17 H 2.391816 0.000000 18 H 3.060740 1.763949 0.000000 19 H 2.713795 1.766158 1.768719 0.000000 20 C 2.487629 2.944914 3.014057 3.972880 0.000000 21 Cl 3.955569 3.936590 3.210539 4.695732 1.770326 22 Cl 3.120177 4.456065 4.681789 5.362529 1.785359 21 22 21 Cl 0.000000 22 Cl 2.883238 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762069 2.672472 0.196403 2 6 0 -0.975261 1.589802 -0.819203 3 6 0 -0.113632 0.607295 -1.208834 4 1 0 -0.477427 -0.040124 -2.000800 5 6 0 1.174923 0.206255 -0.667629 6 6 0 1.604257 -1.111908 -0.910829 7 6 0 2.817966 -1.576358 -0.427140 8 6 0 3.646857 -0.728601 0.301183 9 6 0 3.250586 0.585501 0.536647 10 6 0 2.032645 1.049743 0.062024 11 1 0 1.762080 2.081140 0.232297 12 1 0 3.899564 1.255166 1.088466 13 1 0 4.598901 -1.085479 0.675307 14 1 0 3.120331 -2.598332 -0.621882 15 1 0 0.965452 -1.774504 -1.483569 16 1 0 -1.842174 1.725831 -1.455371 17 1 0 -1.724243 3.068382 0.520593 18 1 0 -0.229054 2.316447 1.077839 19 1 0 -0.187954 3.498856 -0.236918 20 6 0 -2.249648 0.171733 0.443851 21 17 0 -1.245695 -0.678720 1.628275 22 17 0 -3.015789 -1.041455 -0.618557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1021760 0.4374479 0.3955924 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.7991974497 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.52D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999501 -0.031191 -0.001190 0.004846 Ang= -3.62 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52642932 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002072 -0.000002370 -0.000008385 2 6 -0.000225079 -0.000035312 -0.000031774 3 6 0.000179961 0.000050042 0.000083665 4 1 0.000014815 0.000011637 -0.000005310 5 6 -0.000016623 -0.000015739 0.000015968 6 6 0.000031353 0.000019527 -0.000002717 7 6 -0.000019079 -0.000009042 0.000017203 8 6 0.000000450 0.000001502 -0.000020666 9 6 0.000013243 0.000007688 0.000007914 10 6 -0.000016530 0.000012605 -0.000008247 11 1 0.000005579 0.000005086 0.000001193 12 1 0.000000692 -0.000002395 0.000000066 13 1 0.000001223 -0.000002901 -0.000000736 14 1 -0.000000602 0.000004138 -0.000000371 15 1 -0.000003690 0.000003314 -0.000001298 16 1 -0.000042024 0.000002748 -0.000026051 17 1 0.000003652 0.000009878 -0.000001519 18 1 0.000015677 0.000003976 -0.000002968 19 1 -0.000007621 0.000003225 0.000003977 20 6 0.000092885 -0.000022763 0.000039522 21 17 -0.000005158 -0.000021651 -0.000012729 22 17 -0.000021053 -0.000023193 -0.000046735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225079 RMS 0.000042096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206721 RMS 0.000028437 Search for a saddle point. Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 13 15 17 18 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00976 0.00119 0.00288 0.00710 0.01390 Eigenvalues --- 0.01647 0.01655 0.01713 0.01971 0.02217 Eigenvalues --- 0.02359 0.02513 0.02613 0.02706 0.02767 Eigenvalues --- 0.02830 0.03257 0.04444 0.04520 0.06534 Eigenvalues --- 0.06903 0.08387 0.09769 0.10963 0.11322 Eigenvalues --- 0.11654 0.11878 0.12146 0.12404 0.12674 Eigenvalues --- 0.12954 0.14427 0.15274 0.16401 0.17111 Eigenvalues --- 0.18266 0.19334 0.19579 0.20367 0.21980 Eigenvalues --- 0.27575 0.30544 0.31841 0.32804 0.33129 Eigenvalues --- 0.33847 0.34605 0.35428 0.35469 0.35495 Eigenvalues --- 0.35612 0.35738 0.35814 0.38596 0.40943 Eigenvalues --- 0.41956 0.44446 0.45499 0.50138 0.51303 Eigenvectors required to have negative eigenvalues: R7 D12 D11 A9 D2 1 -0.91880 -0.12864 0.10715 0.10142 0.09756 D4 D8 D7 D5 D1 1 -0.09532 0.09522 -0.09409 0.09399 -0.09175 RFO step: Lambda0=9.256471680D-07 Lambda=-1.74944313D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00648957 RMS(Int)= 0.00001537 Iteration 2 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83401 0.00001 0.00000 -0.00010 -0.00010 2.83391 R2 2.05939 -0.00000 0.00000 0.00003 0.00003 2.05941 R3 2.05953 0.00001 0.00000 0.00002 0.00002 2.05955 R4 2.07034 -0.00001 0.00000 0.00000 0.00000 2.07034 R5 2.57692 0.00021 0.00000 -0.00009 -0.00009 2.57684 R6 2.04820 0.00002 0.00000 0.00006 0.00006 2.04826 R7 4.32177 -0.00009 0.00000 0.00691 0.00691 4.32868 R8 2.05164 -0.00001 0.00000 0.00000 0.00000 2.05165 R9 2.74766 0.00000 0.00000 0.00036 0.00036 2.74802 R10 2.65977 0.00001 0.00000 -0.00007 -0.00007 2.65970 R11 2.65878 0.00001 0.00000 -0.00012 -0.00012 2.65866 R12 2.62036 -0.00002 0.00000 0.00003 0.00003 2.62039 R13 2.04853 0.00000 0.00000 0.00000 0.00000 2.04854 R14 2.62951 0.00001 0.00000 0.00000 0.00000 2.62951 R15 2.04735 0.00000 0.00000 0.00001 0.00001 2.04736 R16 2.63164 -0.00001 0.00000 -0.00003 -0.00003 2.63160 R17 2.04730 0.00000 0.00000 0.00000 0.00000 2.04730 R18 2.62132 0.00001 0.00000 0.00007 0.00007 2.62139 R19 2.04765 -0.00000 0.00000 0.00000 0.00000 2.04766 R20 2.04053 -0.00001 0.00000 0.00004 0.00004 2.04058 R21 3.34543 -0.00002 0.00000 -0.00075 -0.00075 3.34468 R22 3.37384 -0.00004 0.00000 -0.00054 -0.00054 3.37330 A1 1.91582 0.00001 0.00000 0.00006 0.00006 1.91588 A2 1.96210 -0.00000 0.00000 -0.00002 -0.00002 1.96208 A3 1.92964 -0.00000 0.00000 -0.00004 -0.00004 1.92960 A4 1.88587 -0.00000 0.00000 0.00014 0.00014 1.88600 A5 1.88210 -0.00000 0.00000 -0.00011 -0.00011 1.88199 A6 1.88599 0.00000 0.00000 -0.00003 -0.00003 1.88596 A7 2.24442 -0.00005 0.00000 -0.00053 -0.00053 2.24389 A8 2.00488 -0.00001 0.00000 0.00012 0.00012 2.00500 A9 1.72424 0.00004 0.00000 -0.00057 -0.00057 1.72367 A10 2.01319 0.00006 0.00000 0.00106 0.00105 2.01424 A11 1.63398 -0.00006 0.00000 -0.00134 -0.00134 1.63264 A12 1.52706 0.00001 0.00000 -0.00090 -0.00090 1.52616 A13 2.01125 0.00002 0.00000 0.00044 0.00044 2.01169 A14 2.28146 -0.00001 0.00000 -0.00059 -0.00059 2.28087 A15 1.98668 -0.00001 0.00000 0.00013 0.00013 1.98681 A16 2.05367 0.00001 0.00000 0.00018 0.00018 2.05385 A17 2.17479 0.00000 0.00000 -0.00022 -0.00022 2.17457 A18 2.05456 -0.00001 0.00000 0.00005 0.00005 2.05461 A19 2.11813 0.00001 0.00000 -0.00003 -0.00003 2.11810 A20 2.07599 -0.00001 0.00000 0.00002 0.00002 2.07601 A21 2.08905 -0.00000 0.00000 0.00001 0.00001 2.08906 A22 2.09430 -0.00000 0.00000 0.00002 0.00002 2.09431 A23 2.09155 0.00000 0.00000 -0.00001 -0.00001 2.09154 A24 2.09733 0.00000 0.00000 -0.00000 -0.00000 2.09732 A25 2.08737 -0.00000 0.00000 -0.00002 -0.00002 2.08735 A26 2.09848 0.00000 0.00000 0.00001 0.00001 2.09849 A27 2.09730 -0.00000 0.00000 0.00001 0.00001 2.09731 A28 2.10343 0.00000 0.00000 -0.00002 -0.00002 2.10341 A29 2.09308 -0.00000 0.00000 0.00001 0.00001 2.09309 A30 2.08665 -0.00000 0.00000 0.00000 0.00000 2.08666 A31 2.10839 -0.00000 0.00000 0.00000 0.00000 2.10839 A32 2.09631 0.00001 0.00000 -0.00007 -0.00007 2.09624 A33 2.07798 -0.00001 0.00000 0.00006 0.00006 2.07804 A34 1.92982 -0.00003 0.00000 0.00115 0.00115 1.93098 A35 1.90903 -0.00003 0.00000 -0.00156 -0.00156 1.90748 A36 1.89130 0.00005 0.00000 0.00041 0.00041 1.89171 D1 -2.80253 0.00003 0.00000 0.00780 0.00780 -2.79473 D2 0.56866 0.00001 0.00000 0.00413 0.00413 0.57279 D3 -1.02507 -0.00002 0.00000 0.00538 0.00538 -1.01969 D4 -0.70293 0.00003 0.00000 0.00801 0.00801 -0.69493 D5 2.66826 0.00001 0.00000 0.00433 0.00433 2.67259 D6 1.07452 -0.00002 0.00000 0.00558 0.00558 1.08011 D7 1.40644 0.00003 0.00000 0.00793 0.00793 1.41437 D8 -1.50556 0.00000 0.00000 0.00425 0.00425 -1.50130 D9 -3.09929 -0.00003 0.00000 0.00550 0.00550 -3.09379 D10 -3.09391 -0.00001 0.00000 -0.00215 -0.00215 -3.09606 D11 0.14831 0.00001 0.00000 -0.00186 -0.00186 0.14645 D12 -0.18283 0.00001 0.00000 0.00143 0.00143 -0.18140 D13 3.05939 0.00003 0.00000 0.00172 0.00173 3.06112 D14 1.36946 -0.00000 0.00000 -0.00014 -0.00014 1.36932 D15 -1.67150 0.00002 0.00000 0.00015 0.00015 -1.67135 D16 -1.30774 0.00001 0.00000 -0.00485 -0.00485 -1.31259 D17 2.89403 -0.00001 0.00000 -0.00508 -0.00508 2.88895 D18 0.96054 -0.00004 0.00000 -0.00586 -0.00586 0.95467 D19 -1.12089 -0.00007 0.00000 -0.00609 -0.00609 -1.12698 D20 2.97206 0.00002 0.00000 -0.00482 -0.00482 2.96724 D21 0.89064 -0.00000 0.00000 -0.00505 -0.00505 0.88559 D22 2.72546 -0.00002 0.00000 -0.00627 -0.00627 2.71919 D23 -0.43623 -0.00001 0.00000 -0.00599 -0.00599 -0.44221 D24 -0.31663 0.00000 0.00000 -0.00600 -0.00600 -0.32263 D25 2.80487 0.00001 0.00000 -0.00571 -0.00571 2.79916 D26 -3.13809 0.00000 0.00000 0.00033 0.00033 -3.13777 D27 -0.00316 0.00000 0.00000 0.00024 0.00024 -0.00292 D28 0.02218 -0.00001 0.00000 0.00006 0.00006 0.02225 D29 -3.12607 -0.00001 0.00000 -0.00003 -0.00003 -3.12609 D30 -3.13547 -0.00000 0.00000 -0.00017 -0.00017 -3.13564 D31 -0.02837 -0.00001 0.00000 -0.00040 -0.00040 -0.02877 D32 -0.01398 0.00001 0.00000 0.00011 0.00011 -0.01386 D33 3.09312 0.00001 0.00000 -0.00011 -0.00011 3.09301 D34 -0.01415 0.00000 0.00000 -0.00015 -0.00015 -0.01430 D35 3.13251 -0.00000 0.00000 -0.00015 -0.00015 3.13236 D36 3.13415 0.00000 0.00000 -0.00006 -0.00006 3.13409 D37 -0.00237 0.00000 0.00000 -0.00006 -0.00006 -0.00244 D38 -0.00262 0.00000 0.00000 0.00006 0.00006 -0.00256 D39 -3.13452 0.00000 0.00000 0.00019 0.00019 -3.13432 D40 3.13389 0.00000 0.00000 0.00006 0.00006 3.13395 D41 0.00199 0.00000 0.00000 0.00019 0.00019 0.00219 D42 0.01070 -0.00000 0.00000 0.00011 0.00011 0.01081 D43 -3.12319 -0.00000 0.00000 0.00020 0.00020 -3.12300 D44 -3.14059 -0.00000 0.00000 -0.00002 -0.00002 -3.14061 D45 0.00871 -0.00000 0.00000 0.00007 0.00007 0.00877 D46 -0.00214 -0.00000 0.00000 -0.00021 -0.00021 -0.00235 D47 -3.10960 -0.00000 0.00000 0.00002 0.00002 -3.10958 D48 3.13177 -0.00000 0.00000 -0.00029 -0.00029 3.13148 D49 0.02432 -0.00000 0.00000 -0.00006 -0.00006 0.02425 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.030457 0.001800 NO RMS Displacement 0.006489 0.001200 NO Predicted change in Energy=-4.118891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024066 0.202599 -0.068749 2 6 0 0.080087 -0.132524 1.391892 3 6 0 1.156095 -0.107467 2.229144 4 1 0 0.960329 -0.436266 3.245156 5 6 0 2.506436 0.391177 2.022741 6 6 0 3.245344 0.767425 3.160007 7 6 0 4.538112 1.257012 3.051116 8 6 0 5.136610 1.368630 1.799895 9 6 0 4.430703 0.983345 0.662994 10 6 0 3.133831 0.502430 0.768401 11 1 0 2.618859 0.182269 -0.125091 12 1 0 4.897793 1.051753 -0.312341 13 1 0 6.148871 1.744303 1.710923 14 1 0 5.081380 1.547395 3.942365 15 1 0 2.786346 0.675963 4.137809 16 1 0 -0.797779 -0.637743 1.777804 17 1 0 -1.003480 0.422944 -0.357280 18 1 0 0.638490 1.066755 -0.320795 19 1 0 0.367227 -0.645486 -0.671476 20 6 0 -0.796364 1.810975 2.229551 21 17 0 0.395487 3.117155 2.151877 22 17 0 -1.251133 1.564559 3.938045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499639 0.000000 3 C 2.580299 1.363603 0.000000 4 H 3.502385 2.074048 1.085685 0.000000 5 C 3.251469 2.561134 1.454191 2.137617 0.000000 6 C 4.595707 3.735638 2.448858 2.584069 1.407452 7 C 5.587661 4.955585 3.738380 3.963000 2.436172 8 C 5.566827 5.290402 4.267039 4.773652 2.814763 9 C 4.534694 4.550199 3.790218 4.552619 2.429481 10 C 3.234402 3.180764 2.533216 3.426306 1.406901 11 H 2.595484 2.974172 2.786764 3.806819 2.160894 12 H 4.953141 5.245685 4.669395 5.511225 3.406986 13 H 6.561807 6.360377 5.350273 5.833499 3.898142 14 H 6.593477 5.860032 4.591466 4.626454 3.413522 15 H 5.054641 3.939232 2.629540 2.316942 2.152432 16 H 2.188918 1.083892 2.074252 2.298839 3.469367 17 H 1.089795 2.131258 3.410966 4.191936 4.240875 18 H 1.089867 2.164112 2.854629 3.883125 3.072099 19 H 1.095576 2.145475 3.053747 3.966805 3.593006 20 C 2.922698 2.290639 2.737246 3.027791 3.600984 21 Cl 3.682902 3.352233 3.314013 3.760466 3.450179 22 Cl 4.419895 3.336935 3.392751 3.061693 4.377732 6 7 8 9 10 6 C 0.000000 7 C 1.386652 0.000000 8 C 2.405877 1.391479 0.000000 9 C 2.772502 2.406150 1.392585 0.000000 10 C 2.408824 2.784275 2.413588 1.387179 0.000000 11 H 3.395108 3.863534 3.384094 2.132036 1.079827 12 H 3.855986 3.388856 2.149182 1.083574 2.140402 13 H 3.388895 2.151305 1.083383 2.151584 3.394269 14 H 2.142771 1.083414 2.150625 3.390546 3.867680 15 H 1.084039 2.141776 3.386647 3.856518 3.391721 16 H 4.497980 5.803719 6.264422 5.586389 4.216212 17 H 5.526525 6.559122 6.576354 5.557459 4.288452 18 H 4.359044 5.158783 4.982122 3.918632 2.780564 19 H 4.996011 5.905376 5.736841 4.576651 3.323409 20 C 4.276698 5.425724 5.964936 5.519176 4.392457 21 Cl 3.828738 4.629267 5.065519 4.801341 4.031044 22 Cl 4.632393 5.864861 6.738942 6.583846 5.513861 11 12 13 14 15 11 H 0.000000 12 H 2.446345 0.000000 13 H 4.274562 2.477583 0.000000 14 H 4.946895 4.287410 2.481460 0.000000 15 H 4.294660 4.939966 4.282255 2.462677 0.000000 16 H 3.995853 6.297828 7.344015 6.635108 4.487917 17 H 3.637744 5.934850 7.561718 7.535042 5.884949 18 H 2.177723 4.259338 5.911958 6.176150 4.964389 19 H 2.460398 4.851353 6.694349 6.951222 5.543246 20 C 4.456543 6.281804 6.964891 6.127894 4.214915 21 Cl 4.329147 5.532541 5.931323 5.256196 3.952158 22 Cl 5.778983 7.492532 7.729970 6.332538 4.138930 16 17 18 19 20 16 H 0.000000 17 H 2.392895 0.000000 18 H 3.061421 1.764055 0.000000 19 H 2.712244 1.766097 1.768708 0.000000 20 C 2.490039 2.942995 3.019427 3.975437 0.000000 21 Cl 3.957659 3.938495 3.221381 4.704208 1.769929 22 Cl 3.118062 4.451341 4.685745 5.362003 1.785073 21 22 21 Cl 0.000000 22 Cl 2.883107 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756918 2.672201 0.215561 2 6 0 -0.972952 1.597741 -0.808051 3 6 0 -0.113323 0.616382 -1.204769 4 1 0 -0.478790 -0.026040 -2.000030 5 6 0 1.175408 0.210640 -0.666982 6 6 0 1.599717 -1.108852 -0.911572 7 6 0 2.812954 -1.577535 -0.430745 8 6 0 3.646417 -0.732760 0.295829 9 6 0 3.255138 0.582604 0.532495 10 6 0 2.037572 1.051010 0.060906 11 1 0 1.770819 2.083292 0.231977 12 1 0 3.907728 1.250016 1.082784 13 1 0 4.598172 -1.092906 0.667548 14 1 0 3.111373 -2.600503 -0.626371 15 1 0 0.957362 -1.769135 -1.483016 16 1 0 -1.841697 1.738695 -1.440694 17 1 0 -1.718284 3.062556 0.548806 18 1 0 -0.217554 2.310180 1.090681 19 1 0 -0.187820 3.503986 -0.214029 20 6 0 -2.247915 0.169318 0.449368 21 17 0 -1.242760 -0.697438 1.620285 22 17 0 -3.022998 -1.028717 -0.623220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1033567 0.4374103 0.3951163 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.7326233550 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.52D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003447 -0.000416 0.000643 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52642976 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001393 0.000000732 -0.000005254 2 6 0.000006721 0.000011750 -0.000021091 3 6 0.000001726 -0.000008628 0.000009655 4 1 -0.000006300 0.000010992 0.000004002 5 6 -0.000008332 0.000011163 0.000006482 6 6 0.000008364 -0.000010924 0.000000377 7 6 -0.000000338 -0.000001271 0.000002234 8 6 -0.000000628 0.000000291 -0.000001056 9 6 -0.000000777 0.000000442 -0.000001439 10 6 -0.000003919 0.000009690 -0.000002122 11 1 -0.000001244 -0.000009730 -0.000004073 12 1 -0.000000599 0.000000764 -0.000000230 13 1 0.000000040 -0.000000403 -0.000000417 14 1 0.000000035 0.000000188 -0.000000458 15 1 -0.000000702 0.000001018 -0.000000353 16 1 0.000006524 -0.000003497 0.000004233 17 1 -0.000000811 -0.000001355 0.000001689 18 1 -0.000000277 -0.000003121 0.000003181 19 1 -0.000001686 -0.000002492 -0.000004886 20 6 -0.000016181 -0.000008537 -0.000007611 21 17 0.000011551 0.000002786 0.000010189 22 17 0.000005440 0.000000143 0.000006949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021091 RMS 0.000006177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020998 RMS 0.000005742 Search for a saddle point. Step number 24 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 13 15 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00905 0.00108 0.00273 0.00786 0.01391 Eigenvalues --- 0.01650 0.01652 0.01713 0.01920 0.02213 Eigenvalues --- 0.02344 0.02493 0.02612 0.02703 0.02763 Eigenvalues --- 0.02787 0.03271 0.04442 0.04517 0.06534 Eigenvalues --- 0.06915 0.08277 0.09784 0.10962 0.11313 Eigenvalues --- 0.11646 0.11878 0.12145 0.12404 0.12670 Eigenvalues --- 0.12951 0.14424 0.15275 0.16396 0.17112 Eigenvalues --- 0.18260 0.19334 0.19579 0.20367 0.21979 Eigenvalues --- 0.27567 0.30540 0.31785 0.32805 0.33134 Eigenvalues --- 0.33842 0.34604 0.35427 0.35470 0.35496 Eigenvalues --- 0.35613 0.35739 0.35814 0.38571 0.40938 Eigenvalues --- 0.42045 0.44447 0.45501 0.50152 0.51356 Eigenvectors required to have negative eigenvalues: R7 D12 D11 D2 D8 1 -0.91844 -0.11985 0.11272 0.10904 0.10574 D5 A9 D4 D7 D1 1 0.10423 0.09588 -0.09425 -0.09274 -0.08944 RFO step: Lambda0=1.162465955D-09 Lambda=-6.54357595D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114543 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83391 0.00000 0.00000 -0.00002 -0.00002 2.83389 R2 2.05941 -0.00000 0.00000 0.00000 0.00000 2.05942 R3 2.05955 -0.00000 0.00000 -0.00001 -0.00001 2.05954 R4 2.07034 0.00000 0.00000 0.00001 0.00001 2.07035 R5 2.57684 -0.00000 0.00000 0.00001 0.00001 2.57684 R6 2.04826 -0.00000 0.00000 0.00000 0.00000 2.04826 R7 4.32868 -0.00000 0.00000 0.00016 0.00016 4.32884 R8 2.05165 0.00000 0.00000 0.00000 0.00000 2.05165 R9 2.74802 -0.00001 0.00000 -0.00001 -0.00001 2.74802 R10 2.65970 0.00000 0.00000 -0.00002 -0.00002 2.65968 R11 2.65866 0.00000 0.00000 -0.00000 -0.00000 2.65866 R12 2.62039 -0.00000 0.00000 0.00001 0.00001 2.62040 R13 2.04854 0.00000 0.00000 0.00000 0.00000 2.04854 R14 2.62951 0.00000 0.00000 0.00000 0.00000 2.62952 R15 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R16 2.63160 0.00000 0.00000 0.00001 0.00001 2.63161 R17 2.04730 -0.00000 0.00000 0.00000 0.00000 2.04730 R18 2.62139 -0.00000 0.00000 -0.00001 -0.00001 2.62138 R19 2.04766 -0.00000 0.00000 -0.00000 -0.00000 2.04766 R20 2.04058 0.00001 0.00000 0.00002 0.00002 2.04060 R21 3.34468 0.00001 0.00000 0.00012 0.00012 3.34480 R22 3.37330 0.00000 0.00000 0.00011 0.00011 3.37341 A1 1.91588 -0.00000 0.00000 -0.00005 -0.00005 1.91583 A2 1.96208 -0.00000 0.00000 -0.00003 -0.00003 1.96206 A3 1.92960 0.00000 0.00000 0.00004 0.00004 1.92964 A4 1.88600 0.00000 0.00000 0.00005 0.00005 1.88605 A5 1.88199 -0.00000 0.00000 -0.00003 -0.00003 1.88196 A6 1.88596 0.00000 0.00000 0.00002 0.00002 1.88598 A7 2.24389 0.00001 0.00000 0.00011 0.00011 2.24400 A8 2.00500 -0.00000 0.00000 0.00002 0.00002 2.00502 A9 1.72367 0.00002 0.00000 0.00031 0.00031 1.72399 A10 2.01424 -0.00001 0.00000 -0.00011 -0.00011 2.01414 A11 1.63264 -0.00002 0.00000 -0.00027 -0.00027 1.63237 A12 1.52616 -0.00000 0.00000 -0.00020 -0.00020 1.52596 A13 2.01169 0.00001 0.00000 0.00004 0.00004 2.01173 A14 2.28087 -0.00002 0.00000 -0.00016 -0.00016 2.28072 A15 1.98681 0.00001 0.00000 0.00012 0.00012 1.98692 A16 2.05385 0.00001 0.00000 0.00010 0.00010 2.05395 A17 2.17457 -0.00002 0.00000 -0.00014 -0.00014 2.17444 A18 2.05461 0.00000 0.00000 0.00003 0.00003 2.05464 A19 2.11810 -0.00000 0.00000 -0.00003 -0.00003 2.11807 A20 2.07601 0.00000 0.00000 0.00001 0.00001 2.07602 A21 2.08906 0.00000 0.00000 0.00002 0.00002 2.08907 A22 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09431 A23 2.09154 0.00000 0.00000 0.00000 0.00000 2.09154 A24 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A25 2.08735 0.00000 0.00000 0.00002 0.00002 2.08737 A26 2.09849 -0.00000 0.00000 -0.00001 -0.00001 2.09848 A27 2.09731 -0.00000 0.00000 -0.00001 -0.00001 2.09730 A28 2.10341 -0.00000 0.00000 -0.00002 -0.00002 2.10339 A29 2.09309 0.00000 0.00000 0.00000 0.00000 2.09309 A30 2.08666 0.00000 0.00000 0.00001 0.00001 2.08667 A31 2.10839 -0.00000 0.00000 -0.00001 -0.00001 2.10838 A32 2.09624 -0.00000 0.00000 -0.00003 -0.00003 2.09621 A33 2.07804 0.00000 0.00000 0.00003 0.00003 2.07807 A34 1.93098 -0.00001 0.00000 0.00017 0.00017 1.93114 A35 1.90748 -0.00000 0.00000 -0.00039 -0.00039 1.90708 A36 1.89171 -0.00001 0.00000 -0.00010 -0.00010 1.89161 D1 -2.79473 0.00000 0.00000 0.00082 0.00082 -2.79391 D2 0.57279 0.00000 0.00000 0.00069 0.00069 0.57349 D3 -1.01969 -0.00001 0.00000 0.00077 0.00077 -1.01892 D4 -0.69493 0.00000 0.00000 0.00083 0.00083 -0.69410 D5 2.67259 0.00000 0.00000 0.00070 0.00070 2.67329 D6 1.08011 -0.00001 0.00000 0.00078 0.00078 1.08088 D7 1.41437 0.00000 0.00000 0.00086 0.00086 1.41523 D8 -1.50130 0.00000 0.00000 0.00073 0.00073 -1.50057 D9 -3.09379 -0.00000 0.00000 0.00081 0.00081 -3.09297 D10 -3.09606 -0.00000 0.00000 -0.00040 -0.00040 -3.09647 D11 0.14645 0.00000 0.00000 -0.00038 -0.00038 0.14606 D12 -0.18140 -0.00000 0.00000 -0.00026 -0.00026 -0.18166 D13 3.06112 0.00000 0.00000 -0.00024 -0.00024 3.06087 D14 1.36932 -0.00001 0.00000 -0.00062 -0.00062 1.36870 D15 -1.67135 -0.00001 0.00000 -0.00060 -0.00060 -1.67195 D16 -1.31259 -0.00001 0.00000 -0.00129 -0.00129 -1.31388 D17 2.88895 0.00000 0.00000 -0.00102 -0.00102 2.88792 D18 0.95467 -0.00001 0.00000 -0.00118 -0.00118 0.95350 D19 -1.12698 0.00001 0.00000 -0.00091 -0.00091 -1.12789 D20 2.96724 -0.00001 0.00000 -0.00129 -0.00129 2.96595 D21 0.88559 0.00000 0.00000 -0.00102 -0.00102 0.88457 D22 2.71919 0.00000 0.00000 -0.00060 -0.00060 2.71858 D23 -0.44221 -0.00000 0.00000 -0.00068 -0.00068 -0.44289 D24 -0.32263 0.00001 0.00000 -0.00058 -0.00058 -0.32321 D25 2.79916 0.00000 0.00000 -0.00066 -0.00066 2.79850 D26 -3.13777 -0.00000 0.00000 0.00003 0.00003 -3.13774 D27 -0.00292 -0.00000 0.00000 -0.00004 -0.00004 -0.00296 D28 0.02225 0.00000 0.00000 0.00010 0.00010 0.02235 D29 -3.12609 0.00000 0.00000 0.00003 0.00003 -3.12606 D30 -3.13564 0.00000 0.00000 -0.00001 -0.00001 -3.13565 D31 -0.02877 -0.00000 0.00000 -0.00016 -0.00016 -0.02893 D32 -0.01386 -0.00000 0.00000 -0.00009 -0.00009 -0.01395 D33 3.09301 -0.00001 0.00000 -0.00024 -0.00024 3.09277 D34 -0.01430 -0.00000 0.00000 -0.00004 -0.00004 -0.01434 D35 3.13236 -0.00000 0.00000 -0.00005 -0.00005 3.13231 D36 3.13409 0.00000 0.00000 0.00003 0.00003 3.13412 D37 -0.00244 0.00000 0.00000 0.00002 0.00002 -0.00242 D38 -0.00256 -0.00000 0.00000 -0.00004 -0.00004 -0.00260 D39 -3.13432 0.00000 0.00000 0.00001 0.00001 -3.13431 D40 3.13395 -0.00000 0.00000 -0.00003 -0.00003 3.13392 D41 0.00219 0.00000 0.00000 0.00002 0.00002 0.00220 D42 0.01081 0.00000 0.00000 0.00005 0.00005 0.01086 D43 -3.12300 0.00000 0.00000 0.00008 0.00008 -3.12291 D44 -3.14061 -0.00000 0.00000 0.00000 0.00000 -3.14060 D45 0.00877 0.00000 0.00000 0.00004 0.00004 0.00881 D46 -0.00235 0.00000 0.00000 0.00001 0.00001 -0.00234 D47 -3.10958 0.00000 0.00000 0.00017 0.00017 -3.10941 D48 3.13148 -0.00000 0.00000 -0.00002 -0.00002 3.13147 D49 0.02425 0.00000 0.00000 0.00013 0.00013 0.02439 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.006298 0.001800 NO RMS Displacement 0.001145 0.001200 YES Predicted change in Energy=-3.213685D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024307 0.203138 -0.069008 2 6 0 0.080223 -0.132261 1.391564 3 6 0 1.156054 -0.107268 2.229051 4 1 0 0.960063 -0.435933 3.245063 5 6 0 2.506444 0.391252 2.022689 6 6 0 3.245129 0.768326 3.159816 7 6 0 4.537907 1.257867 3.050778 8 6 0 5.136616 1.368554 1.799575 9 6 0 4.430948 0.982353 0.662832 10 6 0 3.134069 0.501497 0.768376 11 1 0 2.619296 0.180456 -0.124927 12 1 0 4.898244 1.049968 -0.312459 13 1 0 6.148885 1.744181 1.710502 14 1 0 5.081013 1.548947 3.941897 15 1 0 2.785941 0.677609 4.137599 16 1 0 -0.797657 -0.637567 1.777331 17 1 0 -1.003135 0.424201 -0.357367 18 1 0 0.639290 1.066925 -0.320934 19 1 0 0.366813 -0.645069 -0.671948 20 6 0 -0.796445 1.810813 2.230218 21 17 0 0.395810 3.116866 2.155209 22 17 0 -1.252505 1.562350 3.938133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499630 0.000000 3 C 2.580364 1.363606 0.000000 4 H 3.502445 2.074077 1.085686 0.000000 5 C 3.251398 2.561042 1.454187 2.137692 0.000000 6 C 4.595480 3.735559 2.448922 2.584383 1.407443 7 C 5.587316 4.955441 3.738416 3.963291 2.436150 8 C 5.566462 5.290182 4.267010 4.773805 2.814730 9 C 4.534451 4.549969 3.790151 4.552636 2.429470 10 C 3.234324 3.180564 2.533123 3.426231 1.406901 11 H 2.595691 2.973958 2.786588 3.806550 2.160886 12 H 4.952944 5.245444 4.669310 5.511184 3.406983 13 H 6.561397 6.360143 5.350245 5.833666 3.898110 14 H 6.593091 5.859912 4.591535 4.626831 3.413506 15 H 5.054432 3.939227 2.629661 2.317418 2.152431 16 H 2.188921 1.083893 2.074188 2.298798 3.469258 17 H 1.089796 2.131214 3.410882 4.191835 4.240625 18 H 1.089861 2.164082 2.854505 3.883016 3.071705 19 H 1.095583 2.145504 3.054166 3.967198 3.593474 20 C 2.923130 2.290726 2.737021 3.027061 3.601013 21 Cl 3.684422 3.352548 3.313376 3.758796 3.449827 22 Cl 4.419829 3.336598 3.392601 3.060872 4.378366 6 7 8 9 10 6 C 0.000000 7 C 1.386656 0.000000 8 C 2.405879 1.391479 0.000000 9 C 2.772527 2.406166 1.392589 0.000000 10 C 2.408841 2.784280 2.413577 1.387175 0.000000 11 H 3.395113 3.863546 3.384108 2.132061 1.079838 12 H 3.856009 3.388869 2.149187 1.083573 2.140406 13 H 3.388895 2.151301 1.083383 2.151582 3.394257 14 H 2.142777 1.083414 2.150622 3.390558 3.867684 15 H 1.084040 2.141789 3.386656 3.856543 3.391735 16 H 4.497990 5.803669 6.264233 5.586104 4.215914 17 H 5.526006 6.558475 6.575770 5.557121 4.288325 18 H 4.358346 5.157918 4.981313 3.918114 2.780329 19 H 4.996479 5.905749 5.737083 4.576825 3.323681 20 C 4.276125 5.425345 5.965087 5.519844 4.393203 21 Cl 3.826682 4.627622 5.065404 4.802674 4.032558 22 Cl 4.633029 5.865916 6.740316 6.585258 5.514962 11 12 13 14 15 11 H 0.000000 12 H 2.446390 0.000000 13 H 4.274580 2.477580 0.000000 14 H 4.946906 4.287415 2.481450 0.000000 15 H 4.294655 4.939989 4.282263 2.462699 0.000000 16 H 3.995411 6.297482 7.343816 6.635130 4.488065 17 H 3.638055 5.934634 7.561073 7.534294 5.884389 18 H 2.178226 4.258997 5.911096 6.175191 4.963687 19 H 2.460569 4.851417 6.694546 6.951615 5.543771 20 C 4.457809 6.282800 6.965067 6.127229 4.213756 21 Cl 4.331907 5.534742 5.931265 5.253737 3.948743 22 Cl 5.780046 7.494117 7.731493 6.333534 4.139033 16 17 18 19 20 16 H 0.000000 17 H 2.393012 0.000000 18 H 3.061507 1.764081 0.000000 19 H 2.712013 1.766085 1.768721 0.000000 20 C 2.489914 2.942959 3.020444 3.975813 0.000000 21 Cl 3.957641 3.939611 3.223791 4.705934 1.769992 22 Cl 3.116984 4.450718 4.686575 5.361692 1.785133 21 22 21 Cl 0.000000 22 Cl 2.883102 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755966 2.672298 0.218402 2 6 0 -0.972586 1.598647 -0.805921 3 6 0 -0.113476 0.617232 -1.203635 4 1 0 -0.479562 -0.024707 -1.999003 5 6 0 1.175423 0.210991 -0.666637 6 6 0 1.599130 -1.108671 -0.911302 7 6 0 2.812497 -1.577680 -0.431107 8 6 0 3.646673 -0.733056 0.294823 9 6 0 3.256016 0.582502 0.531463 10 6 0 2.038327 1.051231 0.060525 11 1 0 1.772073 2.083686 0.231389 12 1 0 3.909200 1.249802 1.081183 13 1 0 4.598529 -1.093461 0.666034 14 1 0 3.110456 -2.600784 -0.626720 15 1 0 0.956192 -1.768834 -1.482228 16 1 0 -1.841494 1.740259 -1.438193 17 1 0 -1.717177 3.062119 0.552721 18 1 0 -0.215802 2.309651 1.092763 19 1 0 -0.187444 3.504618 -0.210933 20 6 0 -2.247734 0.169192 0.450296 21 17 0 -1.242494 -0.700641 1.618951 22 17 0 -3.024259 -1.026327 -0.624154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1036967 0.4373775 0.3950089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.7245612122 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.52D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000521 -0.000062 0.000102 Ang= -0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52642979 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005858 0.000002348 0.000001625 2 6 0.000001953 -0.000007221 0.000006977 3 6 0.000000823 -0.000009797 -0.000010618 4 1 -0.000002091 0.000006132 0.000000347 5 6 -0.000003517 0.000008452 0.000001729 6 6 0.000001571 -0.000006145 0.000000116 7 6 0.000001241 -0.000000548 -0.000001027 8 6 0.000000384 0.000000516 0.000001072 9 6 -0.000001232 -0.000000330 -0.000000742 10 6 -0.000001639 0.000004660 0.000000178 11 1 -0.000000786 -0.000002302 -0.000001708 12 1 -0.000000271 0.000000882 -0.000000348 13 1 0.000000028 -0.000000064 -0.000000225 14 1 0.000000247 -0.000000546 -0.000000142 15 1 0.000000049 -0.000000039 -0.000000441 16 1 -0.000001975 0.000000644 -0.000002320 17 1 -0.000000779 0.000000180 0.000000037 18 1 0.000000790 0.000000101 0.000000050 19 1 -0.000001178 0.000000404 0.000000268 20 6 0.000004897 0.000003324 0.000005466 21 17 -0.000003189 -0.000000731 0.000000140 22 17 -0.000001185 0.000000080 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010618 RMS 0.000003155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010287 RMS 0.000002281 Search for a saddle point. Step number 25 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 8 9 10 11 12 13 15 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00926 0.00131 0.00265 0.00804 0.01394 Eigenvalues --- 0.01651 0.01670 0.01714 0.01870 0.02209 Eigenvalues --- 0.02324 0.02475 0.02611 0.02701 0.02763 Eigenvalues --- 0.02782 0.03315 0.04441 0.04515 0.06533 Eigenvalues --- 0.06938 0.08211 0.09800 0.10963 0.11314 Eigenvalues --- 0.11644 0.11878 0.12145 0.12404 0.12668 Eigenvalues --- 0.12949 0.14422 0.15275 0.16394 0.17111 Eigenvalues --- 0.18259 0.19334 0.19579 0.20366 0.21981 Eigenvalues --- 0.27560 0.30539 0.31749 0.32807 0.33138 Eigenvalues --- 0.33839 0.34603 0.35427 0.35470 0.35496 Eigenvalues --- 0.35614 0.35739 0.35814 0.38554 0.40934 Eigenvalues --- 0.42123 0.44448 0.45504 0.50174 0.51465 Eigenvectors required to have negative eigenvalues: R7 D11 D12 D4 D7 1 0.91371 -0.11484 0.11190 0.11175 0.11069 D1 D2 A9 D8 D5 1 0.10602 -0.09596 -0.09172 -0.09129 -0.09023 RFO step: Lambda0=1.287617253D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027783 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83389 -0.00000 0.00000 0.00000 0.00000 2.83389 R2 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R3 2.05954 0.00000 0.00000 -0.00000 -0.00000 2.05954 R4 2.07035 -0.00000 0.00000 -0.00000 -0.00000 2.07035 R5 2.57684 -0.00001 0.00000 0.00001 0.00001 2.57685 R6 2.04826 0.00000 0.00000 -0.00000 -0.00000 2.04826 R7 4.32884 0.00000 0.00000 -0.00023 -0.00023 4.32862 R8 2.05165 -0.00000 0.00000 -0.00000 -0.00000 2.05165 R9 2.74802 -0.00000 0.00000 -0.00001 -0.00001 2.74800 R10 2.65968 -0.00000 0.00000 0.00001 0.00001 2.65969 R11 2.65866 -0.00000 0.00000 0.00001 0.00001 2.65866 R12 2.62040 0.00000 0.00000 -0.00000 -0.00000 2.62040 R13 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R14 2.62952 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R15 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R16 2.63161 0.00000 0.00000 0.00000 0.00000 2.63161 R17 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R18 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R19 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R20 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R21 3.34480 -0.00000 0.00000 -0.00002 -0.00002 3.34478 R22 3.37341 -0.00000 0.00000 -0.00000 -0.00000 3.37341 A1 1.91583 0.00000 0.00000 0.00001 0.00001 1.91584 A2 1.96206 0.00000 0.00000 0.00001 0.00001 1.96206 A3 1.92964 -0.00000 0.00000 -0.00001 -0.00001 1.92963 A4 1.88605 0.00000 0.00000 -0.00001 -0.00001 1.88604 A5 1.88196 -0.00000 0.00000 0.00000 0.00000 1.88196 A6 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A7 2.24400 -0.00001 0.00000 -0.00004 -0.00004 2.24396 A8 2.00502 0.00000 0.00000 -0.00001 -0.00001 2.00501 A9 1.72399 0.00000 0.00000 0.00001 0.00001 1.72400 A10 2.01414 0.00001 0.00000 0.00003 0.00003 2.01417 A11 1.63237 -0.00000 0.00000 0.00002 0.00002 1.63239 A12 1.52596 -0.00000 0.00000 0.00004 0.00004 1.52600 A13 2.01173 0.00000 0.00000 -0.00002 -0.00002 2.01171 A14 2.28072 -0.00001 0.00000 0.00003 0.00003 2.28075 A15 1.98692 0.00000 0.00000 -0.00002 -0.00002 1.98690 A16 2.05395 0.00000 0.00000 -0.00002 -0.00002 2.05393 A17 2.17444 -0.00000 0.00000 0.00003 0.00003 2.17447 A18 2.05464 0.00000 0.00000 -0.00001 -0.00001 2.05463 A19 2.11807 -0.00000 0.00000 0.00001 0.00001 2.11808 A20 2.07602 0.00000 0.00000 -0.00000 -0.00000 2.07602 A21 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A22 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A23 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A24 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A25 2.08737 -0.00000 0.00000 -0.00000 -0.00000 2.08736 A26 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A27 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A28 2.10339 -0.00000 0.00000 0.00000 0.00000 2.10340 A29 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A30 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A31 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A32 2.09621 -0.00000 0.00000 0.00001 0.00001 2.09622 A33 2.07807 0.00000 0.00000 -0.00001 -0.00001 2.07806 A34 1.93114 0.00000 0.00000 0.00003 0.00003 1.93118 A35 1.90708 0.00000 0.00000 0.00004 0.00004 1.90712 A36 1.89161 -0.00000 0.00000 0.00002 0.00002 1.89162 D1 -2.79391 0.00000 0.00000 -0.00022 -0.00022 -2.79413 D2 0.57349 0.00000 0.00000 -0.00016 -0.00016 0.57333 D3 -1.01892 -0.00000 0.00000 -0.00020 -0.00020 -1.01913 D4 -0.69410 0.00000 0.00000 -0.00022 -0.00022 -0.69432 D5 2.67329 0.00000 0.00000 -0.00016 -0.00016 2.67313 D6 1.08088 0.00000 0.00000 -0.00021 -0.00021 1.08068 D7 1.41523 0.00000 0.00000 -0.00022 -0.00022 1.41501 D8 -1.50057 0.00000 0.00000 -0.00016 -0.00016 -1.50072 D9 -3.09297 -0.00000 0.00000 -0.00020 -0.00020 -3.09318 D10 -3.09647 -0.00000 0.00000 -0.00001 -0.00001 -3.09647 D11 0.14606 0.00000 0.00000 0.00011 0.00011 0.14617 D12 -0.18166 -0.00000 0.00000 -0.00008 -0.00008 -0.18174 D13 3.06087 0.00000 0.00000 0.00004 0.00004 3.06091 D14 1.36870 -0.00000 0.00000 -0.00002 -0.00002 1.36868 D15 -1.67195 0.00000 0.00000 0.00009 0.00009 -1.67186 D16 -1.31388 0.00000 0.00000 0.00010 0.00010 -1.31378 D17 2.88792 0.00000 0.00000 0.00003 0.00003 2.88796 D18 0.95350 -0.00000 0.00000 0.00007 0.00007 0.95357 D19 -1.12789 -0.00001 0.00000 0.00000 0.00000 -1.12789 D20 2.96595 0.00000 0.00000 0.00011 0.00011 2.96606 D21 0.88457 -0.00000 0.00000 0.00004 0.00004 0.88461 D22 2.71858 0.00000 0.00000 0.00030 0.00030 2.71888 D23 -0.44289 0.00000 0.00000 0.00027 0.00027 -0.44263 D24 -0.32321 0.00001 0.00000 0.00041 0.00041 -0.32280 D25 2.79850 0.00000 0.00000 0.00038 0.00038 2.79888 D26 -3.13774 -0.00000 0.00000 -0.00002 -0.00002 -3.13776 D27 -0.00296 -0.00000 0.00000 -0.00003 -0.00003 -0.00299 D28 0.02235 0.00000 0.00000 0.00001 0.00001 0.02235 D29 -3.12606 0.00000 0.00000 -0.00000 -0.00000 -3.12606 D30 -3.13565 0.00000 0.00000 0.00001 0.00001 -3.13564 D31 -0.02893 -0.00000 0.00000 -0.00000 -0.00000 -0.02893 D32 -0.01395 -0.00000 0.00000 -0.00002 -0.00002 -0.01397 D33 3.09277 -0.00000 0.00000 -0.00003 -0.00003 3.09274 D34 -0.01434 -0.00000 0.00000 0.00001 0.00001 -0.01433 D35 3.13231 -0.00000 0.00000 0.00000 0.00000 3.13232 D36 3.13412 0.00000 0.00000 0.00002 0.00002 3.13413 D37 -0.00242 0.00000 0.00000 0.00001 0.00001 -0.00240 D38 -0.00260 -0.00000 0.00000 -0.00001 -0.00001 -0.00260 D39 -3.13431 0.00000 0.00000 -0.00001 -0.00001 -3.13432 D40 3.13392 -0.00000 0.00000 -0.00001 -0.00001 3.13392 D41 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D42 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D43 -3.12291 0.00000 0.00000 -0.00000 -0.00000 -3.12291 D44 -3.14060 -0.00000 0.00000 -0.00000 -0.00000 -3.14061 D45 0.00881 0.00000 0.00000 -0.00000 -0.00000 0.00881 D46 -0.00234 0.00000 0.00000 0.00002 0.00002 -0.00232 D47 -3.10941 0.00000 0.00000 0.00003 0.00003 -3.10938 D48 3.13147 0.00000 0.00000 0.00001 0.00001 3.13148 D49 0.02439 0.00000 0.00000 0.00003 0.00003 0.02442 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-2.561818D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3636 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0839 -DE/DX = 0.0 ! ! R7 R(2,20) 2.2907 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0857 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4542 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4074 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4069 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3867 -DE/DX = 0.0 ! ! R13 R(6,15) 1.084 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3915 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3926 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3872 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0836 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0798 -DE/DX = 0.0 ! ! R21 R(20,21) 1.77 -DE/DX = 0.0 ! ! R22 R(20,22) 1.7851 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.769 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.4176 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.5602 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.0627 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.8282 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.0586 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.5717 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.8792 -DE/DX = 0.0 ! ! A9 A(1,2,20) 98.7771 -DE/DX = 0.0 ! ! A10 A(3,2,16) 115.4016 -DE/DX = 0.0 ! ! A11 A(3,2,20) 93.528 -DE/DX = 0.0 ! ! A12 A(16,2,20) 87.4311 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.2635 -DE/DX = 0.0 ! ! A14 A(2,3,5) 130.6754 -DE/DX = 0.0 ! ! A15 A(4,3,5) 113.8422 -DE/DX = 0.0 ! ! A16 A(3,5,6) 117.6825 -DE/DX = 0.0 ! ! A17 A(3,5,10) 124.5861 -DE/DX = 0.0 ! ! A18 A(6,5,10) 117.7221 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.3565 -DE/DX = 0.0 ! ! A20 A(5,6,15) 118.9474 -DE/DX = 0.0 ! ! A21 A(7,6,15) 119.6949 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9953 -DE/DX = 0.0 ! ! A23 A(6,7,14) 119.8366 -DE/DX = 0.0 ! ! A24 A(8,7,14) 120.1675 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5972 -DE/DX = 0.0 ! ! A26 A(7,8,13) 120.2341 -DE/DX = 0.0 ! ! A27 A(9,8,13) 120.1662 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.5156 -DE/DX = 0.0 ! ! A29 A(8,9,12) 119.9255 -DE/DX = 0.0 ! ! A30 A(10,9,12) 119.5575 -DE/DX = 0.0 ! ! A31 A(5,10,9) 120.8013 -DE/DX = 0.0 ! ! A32 A(5,10,11) 120.1042 -DE/DX = 0.0 ! ! A33 A(9,10,11) 119.0648 -DE/DX = 0.0 ! ! A34 A(2,20,21) 110.6464 -DE/DX = 0.0 ! ! A35 A(2,20,22) 109.2677 -DE/DX = 0.0 ! ! A36 A(21,20,22) 108.381 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -160.079 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 32.8583 -DE/DX = 0.0 ! ! D3 D(17,1,2,20) -58.3799 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -39.7691 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) 153.1683 -DE/DX = 0.0 ! ! D6 D(18,1,2,20) 61.93 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 81.0865 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -85.9761 -DE/DX = 0.0 ! ! D9 D(19,1,2,20) -177.2144 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.4145 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 8.3689 -DE/DX = 0.0 ! ! D12 D(16,2,3,4) -10.4083 -DE/DX = 0.0 ! ! D13 D(16,2,3,5) 175.3751 -DE/DX = 0.0 ! ! D14 D(20,2,3,4) 78.4208 -DE/DX = 0.0 ! ! D15 D(20,2,3,5) -95.7959 -DE/DX = 0.0 ! ! D16 D(1,2,20,21) -75.2798 -DE/DX = 0.0 ! ! D17 D(1,2,20,22) 165.4658 -DE/DX = 0.0 ! ! D18 D(3,2,20,21) 54.6313 -DE/DX = 0.0 ! ! D19 D(3,2,20,22) -64.6231 -DE/DX = 0.0 ! ! D20 D(16,2,20,21) 169.9365 -DE/DX = 0.0 ! ! D21 D(16,2,20,22) 50.6821 -DE/DX = 0.0 ! ! D22 D(2,3,5,6) 155.7634 -DE/DX = 0.0 ! ! D23 D(2,3,5,10) -25.3759 -DE/DX = 0.0 ! ! D24 D(4,3,5,6) -18.5186 -DE/DX = 0.0 ! ! D25 D(4,3,5,10) 160.342 -DE/DX = 0.0 ! ! D26 D(3,5,6,7) -179.7793 -DE/DX = 0.0 ! ! D27 D(3,5,6,15) -0.1696 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 1.2804 -DE/DX = 0.0 ! ! D29 D(10,5,6,15) -179.11 -DE/DX = 0.0 ! ! D30 D(3,5,10,9) -179.6596 -DE/DX = 0.0 ! ! D31 D(3,5,10,11) -1.6576 -DE/DX = 0.0 ! ! D32 D(6,5,10,9) -0.7994 -DE/DX = 0.0 ! ! D33 D(6,5,10,11) 177.2027 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -0.8216 -DE/DX = 0.0 ! ! D35 D(5,6,7,14) 179.4683 -DE/DX = 0.0 ! ! D36 D(15,6,7,8) 179.5717 -DE/DX = 0.0 ! ! D37 D(15,6,7,14) -0.1385 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) -0.1487 -DE/DX = 0.0 ! ! D39 D(6,7,8,13) -179.5829 -DE/DX = 0.0 ! ! D40 D(14,7,8,9) 179.5604 -DE/DX = 0.0 ! ! D41 D(14,7,8,13) 0.1263 -DE/DX = 0.0 ! ! D42 D(7,8,9,10) 0.6222 -DE/DX = 0.0 ! ! D43 D(7,8,9,12) -178.9298 -DE/DX = 0.0 ! ! D44 D(13,8,9,10) -179.9433 -DE/DX = 0.0 ! ! D45 D(13,8,9,12) 0.5048 -DE/DX = 0.0 ! ! D46 D(8,9,10,5) -0.1338 -DE/DX = 0.0 ! ! D47 D(8,9,10,11) -178.1563 -DE/DX = 0.0 ! ! D48 D(12,9,10,5) 179.4198 -DE/DX = 0.0 ! ! D49 D(12,9,10,11) 1.3973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024307 0.203138 -0.069008 2 6 0 0.080223 -0.132261 1.391564 3 6 0 1.156054 -0.107268 2.229051 4 1 0 0.960063 -0.435933 3.245063 5 6 0 2.506444 0.391252 2.022689 6 6 0 3.245129 0.768326 3.159816 7 6 0 4.537907 1.257867 3.050778 8 6 0 5.136616 1.368554 1.799575 9 6 0 4.430948 0.982353 0.662832 10 6 0 3.134069 0.501497 0.768376 11 1 0 2.619296 0.180456 -0.124927 12 1 0 4.898244 1.049968 -0.312459 13 1 0 6.148885 1.744181 1.710502 14 1 0 5.081013 1.548947 3.941897 15 1 0 2.785941 0.677609 4.137599 16 1 0 -0.797657 -0.637567 1.777331 17 1 0 -1.003135 0.424201 -0.357367 18 1 0 0.639290 1.066925 -0.320934 19 1 0 0.366813 -0.645069 -0.671948 20 6 0 -0.796445 1.810813 2.230218 21 17 0 0.395810 3.116866 2.155209 22 17 0 -1.252505 1.562350 3.938133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499630 0.000000 3 C 2.580364 1.363606 0.000000 4 H 3.502445 2.074077 1.085686 0.000000 5 C 3.251398 2.561042 1.454187 2.137692 0.000000 6 C 4.595480 3.735559 2.448922 2.584383 1.407443 7 C 5.587316 4.955441 3.738416 3.963291 2.436150 8 C 5.566462 5.290182 4.267010 4.773805 2.814730 9 C 4.534451 4.549969 3.790151 4.552636 2.429470 10 C 3.234324 3.180564 2.533123 3.426231 1.406901 11 H 2.595691 2.973958 2.786588 3.806550 2.160886 12 H 4.952944 5.245444 4.669310 5.511184 3.406983 13 H 6.561397 6.360143 5.350245 5.833666 3.898110 14 H 6.593091 5.859912 4.591535 4.626831 3.413506 15 H 5.054432 3.939227 2.629661 2.317418 2.152431 16 H 2.188921 1.083893 2.074188 2.298798 3.469258 17 H 1.089796 2.131214 3.410882 4.191835 4.240625 18 H 1.089861 2.164082 2.854505 3.883016 3.071705 19 H 1.095583 2.145504 3.054166 3.967198 3.593474 20 C 2.923130 2.290726 2.737021 3.027061 3.601013 21 Cl 3.684422 3.352548 3.313376 3.758796 3.449827 22 Cl 4.419829 3.336598 3.392601 3.060872 4.378366 6 7 8 9 10 6 C 0.000000 7 C 1.386656 0.000000 8 C 2.405879 1.391479 0.000000 9 C 2.772527 2.406166 1.392589 0.000000 10 C 2.408841 2.784280 2.413577 1.387175 0.000000 11 H 3.395113 3.863546 3.384108 2.132061 1.079838 12 H 3.856009 3.388869 2.149187 1.083573 2.140406 13 H 3.388895 2.151301 1.083383 2.151582 3.394257 14 H 2.142777 1.083414 2.150622 3.390558 3.867684 15 H 1.084040 2.141789 3.386656 3.856543 3.391735 16 H 4.497990 5.803669 6.264233 5.586104 4.215914 17 H 5.526006 6.558475 6.575770 5.557121 4.288325 18 H 4.358346 5.157918 4.981313 3.918114 2.780329 19 H 4.996479 5.905749 5.737083 4.576825 3.323681 20 C 4.276125 5.425345 5.965087 5.519844 4.393203 21 Cl 3.826682 4.627622 5.065404 4.802674 4.032558 22 Cl 4.633029 5.865916 6.740316 6.585258 5.514962 11 12 13 14 15 11 H 0.000000 12 H 2.446390 0.000000 13 H 4.274580 2.477580 0.000000 14 H 4.946906 4.287415 2.481450 0.000000 15 H 4.294655 4.939989 4.282263 2.462699 0.000000 16 H 3.995411 6.297482 7.343816 6.635130 4.488065 17 H 3.638055 5.934634 7.561073 7.534294 5.884389 18 H 2.178226 4.258997 5.911096 6.175191 4.963687 19 H 2.460569 4.851417 6.694546 6.951615 5.543771 20 C 4.457809 6.282800 6.965067 6.127229 4.213756 21 Cl 4.331907 5.534742 5.931265 5.253737 3.948743 22 Cl 5.780046 7.494117 7.731493 6.333534 4.139033 16 17 18 19 20 16 H 0.000000 17 H 2.393012 0.000000 18 H 3.061507 1.764081 0.000000 19 H 2.712013 1.766085 1.768721 0.000000 20 C 2.489914 2.942959 3.020444 3.975813 0.000000 21 Cl 3.957641 3.939611 3.223791 4.705934 1.769992 22 Cl 3.116984 4.450718 4.686575 5.361692 1.785133 21 22 21 Cl 0.000000 22 Cl 2.883102 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755966 2.672298 0.218402 2 6 0 -0.972586 1.598647 -0.805921 3 6 0 -0.113476 0.617232 -1.203635 4 1 0 -0.479562 -0.024707 -1.999003 5 6 0 1.175423 0.210991 -0.666637 6 6 0 1.599130 -1.108671 -0.911302 7 6 0 2.812497 -1.577680 -0.431107 8 6 0 3.646673 -0.733056 0.294823 9 6 0 3.256016 0.582502 0.531463 10 6 0 2.038327 1.051231 0.060525 11 1 0 1.772073 2.083686 0.231389 12 1 0 3.909200 1.249802 1.081183 13 1 0 4.598529 -1.093461 0.666034 14 1 0 3.110456 -2.600784 -0.626720 15 1 0 0.956192 -1.768834 -1.482228 16 1 0 -1.841494 1.740259 -1.438193 17 1 0 -1.717177 3.062119 0.552721 18 1 0 -0.215802 2.309651 1.092763 19 1 0 -0.187444 3.504618 -0.210933 20 6 0 -2.247734 0.169192 0.450296 21 17 0 -1.242494 -0.700641 1.618951 22 17 0 -3.024259 -1.026327 -0.624154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1036967 0.4373775 0.3950089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56451-101.56234 -10.30412 -10.20689 -10.19985 Alpha occ. eigenvalues -- -10.19674 -10.18934 -10.18931 -10.18912 -10.18733 Alpha occ. eigenvalues -- -10.18686 -10.17520 -9.47853 -9.47631 -7.24206 Alpha occ. eigenvalues -- -7.23987 -7.23484 -7.23275 -7.23256 -7.23062 Alpha occ. eigenvalues -- -0.89672 -0.87849 -0.82677 -0.82121 -0.76858 Alpha occ. eigenvalues -- -0.76264 -0.70543 -0.63054 -0.62263 -0.58715 Alpha occ. eigenvalues -- -0.56791 -0.51807 -0.49915 -0.47754 -0.45686 Alpha occ. eigenvalues -- -0.44250 -0.44003 -0.43652 -0.43450 -0.39747 Alpha occ. eigenvalues -- -0.39378 -0.38549 -0.38139 -0.37869 -0.35763 Alpha occ. eigenvalues -- -0.35166 -0.32821 -0.30823 -0.30689 -0.27286 Alpha occ. eigenvalues -- -0.27061 -0.22399 Alpha virt. eigenvalues -- -0.10626 -0.04065 -0.02757 -0.01008 -0.00366 Alpha virt. eigenvalues -- 0.00951 0.01179 0.01839 0.02366 0.03095 Alpha virt. eigenvalues -- 0.03418 0.04109 0.05259 0.05325 0.05829 Alpha virt. eigenvalues -- 0.06110 0.06449 0.07814 0.08007 0.08495 Alpha virt. eigenvalues -- 0.08652 0.09367 0.10106 0.10516 0.10992 Alpha virt. eigenvalues -- 0.12011 0.12089 0.12505 0.12758 0.12942 Alpha virt. eigenvalues -- 0.13700 0.13797 0.14410 0.14640 0.15205 Alpha virt. eigenvalues -- 0.16282 0.16324 0.17018 0.17337 0.18070 Alpha virt. eigenvalues -- 0.18230 0.18594 0.19157 0.19247 0.19827 Alpha virt. eigenvalues -- 0.20189 0.20408 0.20575 0.21419 0.21587 Alpha virt. eigenvalues -- 0.22449 0.22856 0.23128 0.23435 0.23748 Alpha virt. eigenvalues -- 0.24437 0.24915 0.25439 0.25835 0.26464 Alpha virt. eigenvalues -- 0.27188 0.27596 0.28194 0.29628 0.30525 Alpha virt. eigenvalues -- 0.31273 0.31758 0.32221 0.32431 0.33501 Alpha virt. eigenvalues -- 0.35978 0.36710 0.37879 0.39489 0.40476 Alpha virt. eigenvalues -- 0.42184 0.42432 0.43815 0.44096 0.44822 Alpha virt. eigenvalues -- 0.45462 0.46040 0.46448 0.47003 0.47736 Alpha virt. eigenvalues -- 0.48420 0.48966 0.49310 0.50761 0.51023 Alpha virt. eigenvalues -- 0.51388 0.51906 0.52353 0.53586 0.53798 Alpha virt. eigenvalues -- 0.54690 0.54924 0.56971 0.57418 0.58040 Alpha virt. eigenvalues -- 0.58658 0.59339 0.61445 0.62089 0.62758 Alpha virt. eigenvalues -- 0.62993 0.63376 0.64212 0.64675 0.65359 Alpha virt. eigenvalues -- 0.66425 0.67014 0.68080 0.68146 0.68938 Alpha virt. eigenvalues -- 0.69255 0.70456 0.70592 0.70999 0.71435 Alpha virt. eigenvalues -- 0.73168 0.74242 0.74424 0.75790 0.76012 Alpha virt. eigenvalues -- 0.76692 0.77453 0.78444 0.79056 0.79793 Alpha virt. eigenvalues -- 0.80445 0.81718 0.81972 0.82223 0.83257 Alpha virt. eigenvalues -- 0.84244 0.84640 0.85935 0.86892 0.88077 Alpha virt. eigenvalues -- 0.88409 0.88827 0.92613 0.93698 0.94708 Alpha virt. eigenvalues -- 0.97865 1.01998 1.03976 1.04770 1.05331 Alpha virt. eigenvalues -- 1.08226 1.09512 1.10522 1.12192 1.13847 Alpha virt. eigenvalues -- 1.15482 1.16313 1.17653 1.18981 1.20576 Alpha virt. eigenvalues -- 1.22254 1.24394 1.24939 1.25881 1.26473 Alpha virt. eigenvalues -- 1.27833 1.29304 1.30323 1.31839 1.32337 Alpha virt. eigenvalues -- 1.33197 1.34313 1.35098 1.36875 1.36958 Alpha virt. eigenvalues -- 1.40183 1.41728 1.45794 1.46440 1.47671 Alpha virt. eigenvalues -- 1.49333 1.50188 1.51037 1.52855 1.55685 Alpha virt. eigenvalues -- 1.57430 1.58999 1.63046 1.65707 1.67532 Alpha virt. eigenvalues -- 1.70453 1.73576 1.76702 1.78480 1.82923 Alpha virt. eigenvalues -- 1.85326 1.88961 1.91639 1.93711 1.98387 Alpha virt. eigenvalues -- 2.00697 2.05351 2.09216 2.17313 2.18481 Alpha virt. eigenvalues -- 2.21069 2.22472 2.24851 2.27031 2.27497 Alpha virt. eigenvalues -- 2.30086 2.31465 2.31590 2.33160 2.34063 Alpha virt. eigenvalues -- 2.35643 2.36391 2.38021 2.39174 2.39943 Alpha virt. eigenvalues -- 2.41172 2.42000 2.43529 2.45963 2.48429 Alpha virt. eigenvalues -- 2.53185 2.54560 2.55419 2.57130 2.58358 Alpha virt. eigenvalues -- 2.59494 2.63005 2.65240 2.65625 2.66169 Alpha virt. eigenvalues -- 2.67531 2.69943 2.73005 2.74244 2.75316 Alpha virt. eigenvalues -- 2.76051 2.77120 2.77416 2.80596 2.82948 Alpha virt. eigenvalues -- 2.83522 2.85299 2.86004 2.88510 2.91600 Alpha virt. eigenvalues -- 2.92655 2.95573 2.96599 2.98097 3.00721 Alpha virt. eigenvalues -- 3.07572 3.08696 3.09369 3.11048 3.12050 Alpha virt. eigenvalues -- 3.13299 3.15552 3.16903 3.18873 3.20507 Alpha virt. eigenvalues -- 3.22565 3.25152 3.26643 3.27522 3.28235 Alpha virt. eigenvalues -- 3.29814 3.30393 3.31887 3.32730 3.34481 Alpha virt. eigenvalues -- 3.37214 3.39872 3.42821 3.43683 3.44117 Alpha virt. eigenvalues -- 3.46587 3.47541 3.48197 3.50090 3.52318 Alpha virt. eigenvalues -- 3.53756 3.55250 3.56789 3.57198 3.58171 Alpha virt. eigenvalues -- 3.59589 3.60319 3.60781 3.62584 3.63368 Alpha virt. eigenvalues -- 3.64592 3.66241 3.66843 3.69524 3.72472 Alpha virt. eigenvalues -- 3.72836 3.74685 3.75368 3.76370 3.79293 Alpha virt. eigenvalues -- 3.80141 3.85001 3.87731 3.91009 3.92941 Alpha virt. eigenvalues -- 3.93423 3.94552 3.96514 3.97957 4.02074 Alpha virt. eigenvalues -- 4.11408 4.14624 4.21334 4.23278 4.27424 Alpha virt. eigenvalues -- 4.46658 4.53444 4.56618 4.64693 4.77030 Alpha virt. eigenvalues -- 4.80956 5.04138 5.28384 9.78202 9.83417 Alpha virt. eigenvalues -- 23.40700 23.67096 23.86728 23.98587 24.01674 Alpha virt. eigenvalues -- 24.03256 24.06780 24.10803 24.13940 24.20022 Alpha virt. eigenvalues -- 25.88677 25.96265 26.07020 26.09982 26.84262 Alpha virt. eigenvalues -- 27.28015 215.78604 215.84290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.082342 -0.426602 0.636582 0.000876 -0.970017 0.005886 2 C -0.426602 6.704696 -0.973970 0.055419 0.734987 -0.225427 3 C 0.636582 -0.973970 9.982972 0.401570 -4.264727 0.167129 4 H 0.000876 0.055419 0.401570 0.569234 -0.128980 0.015132 5 C -0.970017 0.734987 -4.264727 -0.128980 12.970625 -1.103350 6 C 0.005886 -0.225427 0.167129 0.015132 -1.103350 8.708115 7 C -0.063367 0.068983 -1.014093 0.006918 1.496957 -0.566121 8 C 0.054967 -0.131458 0.299045 -0.001582 -1.496953 0.558394 9 C -0.132405 0.164102 -0.482270 -0.004109 1.346042 -1.151485 10 C 0.367860 -0.534571 2.259524 -0.018575 -3.974764 -0.904730 11 H -0.015983 -0.000250 -0.013840 -0.000082 -0.051950 0.026699 12 H 0.000890 -0.000655 0.001407 0.000028 0.031680 0.001282 13 H 0.000064 -0.000064 0.000461 -0.000005 -0.000823 0.028860 14 H -0.000005 0.000624 0.001974 -0.000037 0.017531 -0.027122 15 H -0.001057 -0.003530 0.000315 0.006499 -0.115292 0.473883 16 H -0.079088 0.414860 -0.012538 -0.014447 0.034689 -0.017774 17 H 0.392853 -0.037387 0.018684 -0.000143 0.007442 0.001880 18 H 0.374607 -0.007251 -0.052051 0.000089 0.058271 -0.010670 19 H 0.437097 -0.063452 -0.005047 -0.000304 -0.014401 -0.000246 20 C -0.093432 0.451121 -0.953635 0.013413 0.360826 0.225880 21 Cl 0.100189 -0.266535 0.402813 -0.001408 -0.422382 0.009832 22 Cl -0.023398 -0.267835 0.178169 -0.000963 0.088911 0.105710 7 8 9 10 11 12 1 C -0.063367 0.054967 -0.132405 0.367860 -0.015983 0.000890 2 C 0.068983 -0.131458 0.164102 -0.534571 -0.000250 -0.000655 3 C -1.014093 0.299045 -0.482270 2.259524 -0.013840 0.001407 4 H 0.006918 -0.001582 -0.004109 -0.018575 -0.000082 0.000028 5 C 1.496957 -1.496953 1.346042 -3.974764 -0.051950 0.031680 6 C -0.566121 0.558394 -1.151485 -0.904730 0.026699 0.001282 7 C 6.816697 -0.283916 0.943161 -1.532186 -0.004538 0.017822 8 C -0.283916 5.996431 -0.544456 1.278378 0.026075 -0.069821 9 C 0.943161 -0.544456 7.053506 -1.232285 -0.050816 0.404569 10 C -1.532186 1.278378 -1.232285 10.714615 0.414421 -0.050156 11 H -0.004538 0.026075 -0.050816 0.414421 0.578464 -0.006414 12 H 0.017822 -0.069821 0.404569 -0.050156 -0.006414 0.587740 13 H -0.074960 0.429394 -0.073556 0.027946 -0.000415 -0.005516 14 H 0.402647 -0.069002 0.019527 -0.008342 0.000102 -0.000416 15 H -0.040124 0.030217 -0.007516 -0.004376 -0.000471 0.000096 16 H -0.000113 -0.000098 0.002616 0.018299 -0.000178 -0.000001 17 H 0.000185 -0.000190 0.000869 -0.005720 0.000703 -0.000002 18 H 0.004052 -0.003737 -0.012255 0.018134 -0.002531 -0.000032 19 H -0.000090 -0.000611 0.006082 -0.007066 0.001175 0.000007 20 C 0.111975 -0.081092 0.093513 -0.642625 0.002879 -0.000078 21 Cl 0.007514 0.010844 -0.016113 0.224116 -0.001498 -0.000031 22 Cl -0.007422 0.015024 -0.015334 0.056733 -0.000058 0.000006 13 14 15 16 17 18 1 C 0.000064 -0.000005 -0.001057 -0.079088 0.392853 0.374607 2 C -0.000064 0.000624 -0.003530 0.414860 -0.037387 -0.007251 3 C 0.000461 0.001974 0.000315 -0.012538 0.018684 -0.052051 4 H -0.000005 -0.000037 0.006499 -0.014447 -0.000143 0.000089 5 C -0.000823 0.017531 -0.115292 0.034689 0.007442 0.058271 6 C 0.028860 -0.027122 0.473883 -0.017774 0.001880 -0.010670 7 C -0.074960 0.402647 -0.040124 -0.000113 0.000185 0.004052 8 C 0.429394 -0.069002 0.030217 -0.000098 -0.000190 -0.003737 9 C -0.073556 0.019527 -0.007516 0.002616 0.000869 -0.012255 10 C 0.027946 -0.008342 -0.004376 0.018299 -0.005720 0.018134 11 H -0.000415 0.000102 -0.000471 -0.000178 0.000703 -0.002531 12 H -0.005516 -0.000416 0.000096 -0.000001 -0.000002 -0.000032 13 H 0.585378 -0.005529 -0.000409 0.000000 -0.000000 0.000002 14 H -0.005529 0.585696 -0.006249 -0.000001 0.000000 -0.000001 15 H -0.000409 -0.006249 0.574748 -0.000031 -0.000000 0.000010 16 H 0.000000 -0.000001 -0.000031 0.580501 -0.007068 0.006548 17 H -0.000000 0.000000 -0.000000 -0.007068 0.534031 -0.022601 18 H 0.000002 -0.000001 0.000010 0.006548 -0.022601 0.543753 19 H 0.000000 -0.000000 0.000003 0.000272 -0.029357 -0.033093 20 C 0.000034 -0.000213 0.001482 -0.056146 -0.004315 -0.015338 21 Cl -0.000041 0.000005 -0.000325 0.007613 0.003063 0.010145 22 Cl -0.000004 0.000058 -0.000552 0.021174 -0.000224 0.002075 19 20 21 22 1 C 0.437097 -0.093432 0.100189 -0.023398 2 C -0.063452 0.451121 -0.266535 -0.267835 3 C -0.005047 -0.953635 0.402813 0.178169 4 H -0.000304 0.013413 -0.001408 -0.000963 5 C -0.014401 0.360826 -0.422382 0.088911 6 C -0.000246 0.225880 0.009832 0.105710 7 C -0.000090 0.111975 0.007514 -0.007422 8 C -0.000611 -0.081092 0.010844 0.015024 9 C 0.006082 0.093513 -0.016113 -0.015334 10 C -0.007066 -0.642625 0.224116 0.056733 11 H 0.001175 0.002879 -0.001498 -0.000058 12 H 0.000007 -0.000078 -0.000031 0.000006 13 H 0.000000 0.000034 -0.000041 -0.000004 14 H -0.000000 -0.000213 0.000005 0.000058 15 H 0.000003 0.001482 -0.000325 -0.000552 16 H 0.000272 -0.056146 0.007613 0.021174 17 H -0.029357 -0.004315 0.003063 -0.000224 18 H -0.033093 -0.015338 0.010145 0.002075 19 H 0.559790 0.012264 -0.003189 -0.000700 20 C 0.012264 7.100661 -0.227749 -0.342525 21 Cl -0.003189 -0.227749 17.168446 0.108479 22 Cl -0.000700 -0.342525 0.108479 17.210053 Mulliken charges: 1 1 C -0.648858 2 C 0.344194 3 C -0.578473 4 H 0.101458 5 C 1.395680 6 C -0.321755 7 C -0.289982 8 C -0.015852 9 C -0.311386 10 C -0.464630 11 H 0.098506 12 H 0.087595 13 H 0.089184 14 H 0.088754 15 H 0.092680 16 H 0.100911 17 H 0.147295 18 H 0.141875 19 H 0.140867 20 C 0.043101 21 Cl -0.113788 22 Cl -0.127377 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.218821 2 C 0.445105 3 C -0.477015 5 C 1.395680 6 C -0.229075 7 C -0.201228 8 C 0.073332 9 C -0.223791 10 C -0.366124 20 C 0.043101 21 Cl -0.113788 22 Cl -0.127377 Electronic spatial extent (au): = 2952.1392 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4747 Y= 0.8835 Z= -0.7641 Tot= 2.7365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9182 YY= -80.2705 ZZ= -87.0177 XY= -2.7726 XZ= 4.6742 YZ= 2.0582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5161 YY= 4.1316 ZZ= -2.6156 XY= -2.7726 XZ= 4.6742 YZ= 2.0582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0249 YYY= -2.4918 ZZZ= 3.9398 XYY= 2.5711 XXY= -8.2275 XXZ= 12.7994 XZZ= -10.8097 YZZ= -5.8417 YYZ= -1.2055 XYZ= 5.1297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2567.5974 YYYY= -879.7477 ZZZZ= -516.5973 XXXY= -6.8537 XXXZ= 76.2134 YYYX= -1.6573 YYYZ= 10.2237 ZZZX= 16.1300 ZZZY= 0.1353 XXYY= -557.2966 XXZZ= -536.4254 YYZZ= -237.3622 XXYZ= 8.2759 YYXZ= 7.1572 ZZXY= 10.3744 N-N= 8.297245612122D+02 E-N=-4.744778306174D+03 KE= 1.303619787700D+03 B after Tr= 0.023132 -0.247592 -0.138817 Rot= 0.998032 0.056869 0.025679 0.006261 Ang= 7.19 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,1,D2,0 C,5,B5,3,A4,2,D3,0 C,6,B6,5,A5,3,D4,0 C,7,B7,6,A6,5,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 H,10,B10,9,A9,8,D8,0 H,9,B11,8,A10,7,D9,0 H,8,B12,7,A11,6,D10,0 H,7,B13,6,A12,5,D11,0 H,6,B14,5,A13,3,D12,0 H,2,B15,3,A14,4,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 C,3,B19,2,A18,16,D17,0 Cl,20,B20,3,A19,2,D18,0 Cl,20,B21,21,A20,3,D19,0 Variables: B1=1.49962956 B2=1.36360649 B3=1.08568605 B4=1.45418714 B5=1.40744318 B6=1.38665597 B7=1.39147942 B8=1.39258884 B9=1.38717523 B10=1.07983799 B11=1.0835731 B12=1.08338304 B13=1.08341375 B14=1.08403961 B15=1.08389284 B16=1.08979641 B17=1.08986125 B18=1.09558334 B19=2.7370213 B20=1.7699922 B21=1.78513251 A1=128.57169462 A2=115.26354428 A3=130.67538446 A4=117.68247692 A5=121.35651379 A6=119.99525085 A7=119.59722189 A8=120.51555482 A9=119.06483425 A10=119.92547774 A11=120.23413359 A12=119.83657208 A13=118.94742924 A14=115.40157416 A15=109.76897669 A16=112.41763583 A17=110.56022667 A18=56.6528168 A19=92.09563936 A20=108.38102241 D1=-177.41445844 D2=8.36888513 D3=155.76342693 D4=-179.77926262 D5=-0.82156634 D6=-0.1487242 D7=0.62215802 D8=-178.15629465 D9=-178.92979487 D10=-179.58290908 D11=179.46829602 D12=-0.16964001 D13=-10.40827542 D14=-160.07904859 D15=-39.76909512 D16=81.0865115 D17=-88.82905981 D18=-130.21898371 D19=95.84931782 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C10H10Cl2\ESSELMAN\22-Au g-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) freq\\C10 H10Cl2\\0,1\C,0.0243067896,0.2031384235,-0.0690080408\C,0.080223131,-0 .1322611705,1.3915635184\C,1.1560540775,-0.1072678009,2.2290512902\H,0 .9600626771,-0.4359334556,3.2450633316\C,2.5064439206,0.3912523246,2.0 226894792\C,3.2451285312,0.7683256936,3.1598161283\C,4.537906513,1.257 8669385,3.050778308\C,5.1366162079,1.3685540492,1.7995748755\C,4.43094 7661,0.9823529362,0.6628320353\C,3.1340694639,0.5014969669,0.768376319 2\H,2.6192958607,0.180455665,-0.1249269364\H,4.8982442655,1.0499682209 ,-0.31245906\H,6.1488853349,1.7441814938,1.7105016009\H,5.0810134346,1 .548947468,3.9418968987\H,2.7859408374,0.6776090248,4.1375988407\H,-0. 797656714,-0.6375673025,1.777330793\H,-1.0031351178,0.4242007474,-0.35 73668168\H,0.6392897855,1.0669246948,-0.3209340884\H,0.3668133269,-0.6 450686613,-0.671948218\C,-0.7964447822,1.8108126063,2.2302182369\Cl,0. 3958097138,3.1168659341,2.1552094777\Cl,-1.2525049906,1.5623499548,3.9 381331883\\Version=ES64L-G16RevC.01\State=1-A\HF=-1307.5264298\RMSD=9. 312e-09\RMSF=3.155e-06\Dipole=0.8558113,-0.5523945,-0.3486946\Quadrupo le=0.1383818,-3.0463065,2.9079248,3.9918201,0.9336763,0.4767316\PG=C01 [X(C10H10Cl2)]\\@ The archive entry for this job was punched. Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 8 hours 54 minutes 46.7 seconds. Elapsed time: 0 days 0 hours 33 minutes 42.0 seconds. File lengths (MBytes): RWF= 323 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 12:48:51 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" --------- C10H10Cl2 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0243067896,0.2031384235,-0.0690080408 C,0,0.080223131,-0.1322611705,1.3915635184 C,0,1.1560540775,-0.1072678009,2.2290512902 H,0,0.9600626771,-0.4359334556,3.2450633316 C,0,2.5064439206,0.3912523246,2.0226894792 C,0,3.2451285312,0.7683256936,3.1598161283 C,0,4.537906513,1.2578669385,3.050778308 C,0,5.1366162079,1.3685540492,1.7995748755 C,0,4.430947661,0.9823529362,0.6628320353 C,0,3.1340694639,0.5014969669,0.7683763192 H,0,2.6192958607,0.180455665,-0.1249269364 H,0,4.8982442655,1.0499682209,-0.31245906 H,0,6.1488853349,1.7441814938,1.7105016009 H,0,5.0810134346,1.548947468,3.9418968987 H,0,2.7859408374,0.6776090248,4.1375988407 H,0,-0.797656714,-0.6375673025,1.777330793 H,0,-1.0031351178,0.4242007474,-0.3573668168 H,0,0.6392897855,1.0669246948,-0.3209340884 H,0,0.3668133269,-0.6450686613,-0.671948218 C,0,-0.7964447822,1.8108126063,2.2302182369 Cl,0,0.3958097138,3.1168659341,2.1552094777 Cl,0,-1.2525049906,1.5623499548,3.9381331883 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0898 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0899 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3636 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0839 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.2907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0857 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.4542 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4074 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4069 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3867 calculate D2E/DX2 analytically ! ! R13 R(6,15) 1.084 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3915 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3926 calculate D2E/DX2 analytically ! ! R17 R(8,13) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3872 calculate D2E/DX2 analytically ! ! R19 R(9,12) 1.0836 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0798 calculate D2E/DX2 analytically ! ! R21 R(20,21) 1.77 calculate D2E/DX2 analytically ! ! R22 R(20,22) 1.7851 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 109.769 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 112.4176 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.5602 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 108.0627 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.8282 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 108.0586 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 128.5717 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 114.8792 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 98.7771 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 115.4016 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 93.528 calculate D2E/DX2 analytically ! ! A12 A(16,2,20) 87.4311 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.2635 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 130.6754 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 113.8422 calculate D2E/DX2 analytically ! ! A16 A(3,5,6) 117.6825 calculate D2E/DX2 analytically ! ! A17 A(3,5,10) 124.5861 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 117.7221 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 121.3565 calculate D2E/DX2 analytically ! ! A20 A(5,6,15) 118.9474 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 119.6949 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.9953 calculate D2E/DX2 analytically ! ! A23 A(6,7,14) 119.8366 calculate D2E/DX2 analytically ! ! A24 A(8,7,14) 120.1675 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.5972 calculate D2E/DX2 analytically ! ! A26 A(7,8,13) 120.2341 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 120.1662 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.5156 calculate D2E/DX2 analytically ! ! A29 A(8,9,12) 119.9255 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 119.5575 calculate D2E/DX2 analytically ! ! A31 A(5,10,9) 120.8013 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 120.1042 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 119.0648 calculate D2E/DX2 analytically ! ! A34 A(2,20,21) 110.6464 calculate D2E/DX2 analytically ! ! A35 A(2,20,22) 109.2677 calculate D2E/DX2 analytically ! ! A36 A(21,20,22) 108.381 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -160.079 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 32.8583 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,20) -58.3799 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) -39.7691 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,16) 153.1683 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,20) 61.93 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 81.0865 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,16) -85.9761 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,20) -177.2144 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -177.4145 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,5) 8.3689 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,4) -10.4083 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,5) 175.3751 calculate D2E/DX2 analytically ! ! D14 D(20,2,3,4) 78.4208 calculate D2E/DX2 analytically ! ! D15 D(20,2,3,5) -95.7959 calculate D2E/DX2 analytically ! ! D16 D(1,2,20,21) -75.2798 calculate D2E/DX2 analytically ! ! D17 D(1,2,20,22) 165.4658 calculate D2E/DX2 analytically ! ! D18 D(3,2,20,21) 54.6313 calculate D2E/DX2 analytically ! ! D19 D(3,2,20,22) -64.6231 calculate D2E/DX2 analytically ! ! D20 D(16,2,20,21) 169.9365 calculate D2E/DX2 analytically ! ! D21 D(16,2,20,22) 50.6821 calculate D2E/DX2 analytically ! ! D22 D(2,3,5,6) 155.7634 calculate D2E/DX2 analytically ! ! D23 D(2,3,5,10) -25.3759 calculate D2E/DX2 analytically ! ! D24 D(4,3,5,6) -18.5186 calculate D2E/DX2 analytically ! ! D25 D(4,3,5,10) 160.342 calculate D2E/DX2 analytically ! ! D26 D(3,5,6,7) -179.7793 calculate D2E/DX2 analytically ! ! D27 D(3,5,6,15) -0.1696 calculate D2E/DX2 analytically ! ! D28 D(10,5,6,7) 1.2804 calculate D2E/DX2 analytically ! ! D29 D(10,5,6,15) -179.11 calculate D2E/DX2 analytically ! ! D30 D(3,5,10,9) -179.6596 calculate D2E/DX2 analytically ! ! D31 D(3,5,10,11) -1.6576 calculate D2E/DX2 analytically ! ! D32 D(6,5,10,9) -0.7994 calculate D2E/DX2 analytically ! ! D33 D(6,5,10,11) 177.2027 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) -0.8216 calculate D2E/DX2 analytically ! ! D35 D(5,6,7,14) 179.4683 calculate D2E/DX2 analytically ! ! D36 D(15,6,7,8) 179.5717 calculate D2E/DX2 analytically ! ! D37 D(15,6,7,14) -0.1385 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,9) -0.1487 calculate D2E/DX2 analytically ! ! D39 D(6,7,8,13) -179.5829 calculate D2E/DX2 analytically ! ! D40 D(14,7,8,9) 179.5604 calculate D2E/DX2 analytically ! ! D41 D(14,7,8,13) 0.1263 calculate D2E/DX2 analytically ! ! D42 D(7,8,9,10) 0.6222 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,12) -178.9298 calculate D2E/DX2 analytically ! ! D44 D(13,8,9,10) -179.9433 calculate D2E/DX2 analytically ! ! D45 D(13,8,9,12) 0.5048 calculate D2E/DX2 analytically ! ! D46 D(8,9,10,5) -0.1338 calculate D2E/DX2 analytically ! ! D47 D(8,9,10,11) -178.1563 calculate D2E/DX2 analytically ! ! D48 D(12,9,10,5) 179.4198 calculate D2E/DX2 analytically ! ! D49 D(12,9,10,11) 1.3973 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024307 0.203138 -0.069008 2 6 0 0.080223 -0.132261 1.391564 3 6 0 1.156054 -0.107268 2.229051 4 1 0 0.960063 -0.435933 3.245063 5 6 0 2.506444 0.391252 2.022689 6 6 0 3.245129 0.768326 3.159816 7 6 0 4.537907 1.257867 3.050778 8 6 0 5.136616 1.368554 1.799575 9 6 0 4.430948 0.982353 0.662832 10 6 0 3.134069 0.501497 0.768376 11 1 0 2.619296 0.180456 -0.124927 12 1 0 4.898244 1.049968 -0.312459 13 1 0 6.148885 1.744181 1.710502 14 1 0 5.081013 1.548947 3.941897 15 1 0 2.785941 0.677609 4.137599 16 1 0 -0.797657 -0.637567 1.777331 17 1 0 -1.003135 0.424201 -0.357367 18 1 0 0.639290 1.066925 -0.320934 19 1 0 0.366813 -0.645069 -0.671948 20 6 0 -0.796445 1.810813 2.230218 21 17 0 0.395810 3.116866 2.155209 22 17 0 -1.252505 1.562350 3.938133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499630 0.000000 3 C 2.580364 1.363606 0.000000 4 H 3.502445 2.074077 1.085686 0.000000 5 C 3.251398 2.561042 1.454187 2.137692 0.000000 6 C 4.595480 3.735559 2.448922 2.584383 1.407443 7 C 5.587316 4.955441 3.738416 3.963291 2.436150 8 C 5.566462 5.290182 4.267010 4.773805 2.814730 9 C 4.534451 4.549969 3.790151 4.552636 2.429470 10 C 3.234324 3.180564 2.533123 3.426231 1.406901 11 H 2.595691 2.973958 2.786588 3.806550 2.160886 12 H 4.952944 5.245444 4.669310 5.511184 3.406983 13 H 6.561397 6.360143 5.350245 5.833666 3.898110 14 H 6.593091 5.859912 4.591535 4.626831 3.413506 15 H 5.054432 3.939227 2.629661 2.317418 2.152431 16 H 2.188921 1.083893 2.074188 2.298798 3.469258 17 H 1.089796 2.131214 3.410882 4.191835 4.240625 18 H 1.089861 2.164082 2.854505 3.883016 3.071705 19 H 1.095583 2.145504 3.054166 3.967198 3.593474 20 C 2.923130 2.290726 2.737021 3.027061 3.601013 21 Cl 3.684422 3.352548 3.313376 3.758796 3.449827 22 Cl 4.419829 3.336598 3.392601 3.060872 4.378366 6 7 8 9 10 6 C 0.000000 7 C 1.386656 0.000000 8 C 2.405879 1.391479 0.000000 9 C 2.772527 2.406166 1.392589 0.000000 10 C 2.408841 2.784280 2.413577 1.387175 0.000000 11 H 3.395113 3.863546 3.384108 2.132061 1.079838 12 H 3.856009 3.388869 2.149187 1.083573 2.140406 13 H 3.388895 2.151301 1.083383 2.151582 3.394257 14 H 2.142777 1.083414 2.150622 3.390558 3.867684 15 H 1.084040 2.141789 3.386656 3.856543 3.391735 16 H 4.497990 5.803669 6.264233 5.586104 4.215914 17 H 5.526006 6.558475 6.575770 5.557121 4.288325 18 H 4.358346 5.157918 4.981313 3.918114 2.780329 19 H 4.996479 5.905749 5.737083 4.576825 3.323681 20 C 4.276125 5.425345 5.965087 5.519844 4.393203 21 Cl 3.826682 4.627622 5.065404 4.802674 4.032558 22 Cl 4.633029 5.865916 6.740316 6.585258 5.514962 11 12 13 14 15 11 H 0.000000 12 H 2.446390 0.000000 13 H 4.274580 2.477580 0.000000 14 H 4.946906 4.287415 2.481450 0.000000 15 H 4.294655 4.939989 4.282263 2.462699 0.000000 16 H 3.995411 6.297482 7.343816 6.635130 4.488065 17 H 3.638055 5.934634 7.561073 7.534294 5.884389 18 H 2.178226 4.258997 5.911096 6.175191 4.963687 19 H 2.460569 4.851417 6.694546 6.951615 5.543771 20 C 4.457809 6.282800 6.965067 6.127229 4.213756 21 Cl 4.331907 5.534742 5.931265 5.253737 3.948743 22 Cl 5.780046 7.494117 7.731493 6.333534 4.139033 16 17 18 19 20 16 H 0.000000 17 H 2.393012 0.000000 18 H 3.061507 1.764081 0.000000 19 H 2.712013 1.766085 1.768721 0.000000 20 C 2.489914 2.942959 3.020444 3.975813 0.000000 21 Cl 3.957641 3.939611 3.223791 4.705934 1.769992 22 Cl 3.116984 4.450718 4.686575 5.361692 1.785133 21 22 21 Cl 0.000000 22 Cl 2.883102 0.000000 Stoichiometry C10H10Cl2 Framework group C1[X(C10H10Cl2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755966 2.672298 0.218402 2 6 0 -0.972586 1.598647 -0.805921 3 6 0 -0.113476 0.617232 -1.203635 4 1 0 -0.479562 -0.024707 -1.999003 5 6 0 1.175423 0.210991 -0.666637 6 6 0 1.599130 -1.108671 -0.911302 7 6 0 2.812497 -1.577680 -0.431107 8 6 0 3.646673 -0.733056 0.294823 9 6 0 3.256016 0.582502 0.531463 10 6 0 2.038327 1.051231 0.060525 11 1 0 1.772073 2.083686 0.231389 12 1 0 3.909200 1.249802 1.081183 13 1 0 4.598529 -1.093461 0.666034 14 1 0 3.110456 -2.600784 -0.626720 15 1 0 0.956192 -1.768834 -1.482228 16 1 0 -1.841494 1.740259 -1.438193 17 1 0 -1.717177 3.062119 0.552721 18 1 0 -0.215802 2.309651 1.092763 19 1 0 -0.187444 3.504618 -0.210933 20 6 0 -2.247734 0.169192 0.450296 21 17 0 -1.242494 -0.700641 1.618951 22 17 0 -3.024259 -1.026327 -0.624154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1036967 0.4373775 0.3950089 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 400 symmetry adapted basis functions of A symmetry. 400 basis functions, 618 primitive gaussians, 424 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 829.7245612122 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 400 RedAO= T EigKep= 1.52D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273173/Gau-429672.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1307.52642979 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 400 NBasis= 400 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 400 NOA= 52 NOB= 52 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.19666876D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3254455372. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.62D-14 1.45D-09 XBig12= 4.76D+02 1.68D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.62D-14 1.45D-09 XBig12= 1.02D+02 1.70D+00. 66 vectors produced by pass 2 Test12= 2.62D-14 1.45D-09 XBig12= 1.44D+00 2.84D-01. 66 vectors produced by pass 3 Test12= 2.62D-14 1.45D-09 XBig12= 6.95D-03 6.68D-03. 66 vectors produced by pass 4 Test12= 2.62D-14 1.45D-09 XBig12= 2.47D-05 5.09D-04. 65 vectors produced by pass 5 Test12= 2.62D-14 1.45D-09 XBig12= 5.01D-08 2.02D-05. 25 vectors produced by pass 6 Test12= 2.62D-14 1.45D-09 XBig12= 6.43D-11 8.54D-07. 3 vectors produced by pass 7 Test12= 2.62D-14 1.45D-09 XBig12= 7.46D-14 3.76D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 423 with 69 vectors. Isotropic polarizability for W= 0.000000 170.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.56451-101.56234 -10.30412 -10.20689 -10.19985 Alpha occ. eigenvalues -- -10.19674 -10.18934 -10.18931 -10.18912 -10.18733 Alpha occ. eigenvalues -- -10.18686 -10.17520 -9.47853 -9.47631 -7.24205 Alpha occ. eigenvalues -- -7.23987 -7.23484 -7.23275 -7.23256 -7.23062 Alpha occ. eigenvalues -- -0.89672 -0.87849 -0.82677 -0.82121 -0.76858 Alpha occ. eigenvalues -- -0.76264 -0.70543 -0.63054 -0.62263 -0.58715 Alpha occ. eigenvalues -- -0.56791 -0.51807 -0.49915 -0.47754 -0.45686 Alpha occ. eigenvalues -- -0.44250 -0.44003 -0.43652 -0.43450 -0.39747 Alpha occ. eigenvalues -- -0.39378 -0.38549 -0.38139 -0.37869 -0.35763 Alpha occ. eigenvalues -- -0.35166 -0.32821 -0.30823 -0.30689 -0.27286 Alpha occ. eigenvalues -- -0.27061 -0.22399 Alpha virt. eigenvalues -- -0.10626 -0.04065 -0.02757 -0.01008 -0.00366 Alpha virt. eigenvalues -- 0.00951 0.01179 0.01839 0.02366 0.03095 Alpha virt. eigenvalues -- 0.03418 0.04109 0.05259 0.05325 0.05829 Alpha virt. eigenvalues -- 0.06110 0.06449 0.07814 0.08007 0.08495 Alpha virt. eigenvalues -- 0.08652 0.09367 0.10106 0.10516 0.10992 Alpha virt. eigenvalues -- 0.12011 0.12089 0.12505 0.12758 0.12942 Alpha virt. eigenvalues -- 0.13700 0.13797 0.14410 0.14640 0.15205 Alpha virt. eigenvalues -- 0.16282 0.16324 0.17018 0.17337 0.18070 Alpha virt. eigenvalues -- 0.18230 0.18594 0.19157 0.19247 0.19827 Alpha virt. eigenvalues -- 0.20189 0.20408 0.20575 0.21419 0.21587 Alpha virt. eigenvalues -- 0.22449 0.22856 0.23128 0.23435 0.23748 Alpha virt. eigenvalues -- 0.24437 0.24915 0.25439 0.25835 0.26464 Alpha virt. eigenvalues -- 0.27188 0.27596 0.28194 0.29628 0.30525 Alpha virt. eigenvalues -- 0.31273 0.31758 0.32221 0.32431 0.33501 Alpha virt. eigenvalues -- 0.35978 0.36710 0.37879 0.39489 0.40476 Alpha virt. eigenvalues -- 0.42184 0.42432 0.43815 0.44096 0.44822 Alpha virt. eigenvalues -- 0.45462 0.46040 0.46448 0.47003 0.47736 Alpha virt. eigenvalues -- 0.48420 0.48966 0.49310 0.50761 0.51023 Alpha virt. eigenvalues -- 0.51388 0.51906 0.52353 0.53586 0.53798 Alpha virt. eigenvalues -- 0.54690 0.54924 0.56971 0.57418 0.58040 Alpha virt. eigenvalues -- 0.58658 0.59339 0.61445 0.62089 0.62758 Alpha virt. eigenvalues -- 0.62993 0.63376 0.64212 0.64675 0.65359 Alpha virt. eigenvalues -- 0.66425 0.67014 0.68080 0.68146 0.68938 Alpha virt. eigenvalues -- 0.69255 0.70456 0.70592 0.70999 0.71435 Alpha virt. eigenvalues -- 0.73168 0.74242 0.74424 0.75790 0.76012 Alpha virt. eigenvalues -- 0.76692 0.77453 0.78444 0.79056 0.79793 Alpha virt. eigenvalues -- 0.80445 0.81718 0.81972 0.82223 0.83257 Alpha virt. eigenvalues -- 0.84244 0.84640 0.85935 0.86892 0.88077 Alpha virt. eigenvalues -- 0.88409 0.88827 0.92613 0.93698 0.94708 Alpha virt. eigenvalues -- 0.97865 1.01998 1.03976 1.04770 1.05331 Alpha virt. eigenvalues -- 1.08226 1.09512 1.10522 1.12192 1.13847 Alpha virt. eigenvalues -- 1.15482 1.16313 1.17653 1.18981 1.20576 Alpha virt. eigenvalues -- 1.22254 1.24394 1.24939 1.25881 1.26473 Alpha virt. eigenvalues -- 1.27833 1.29304 1.30323 1.31839 1.32337 Alpha virt. eigenvalues -- 1.33197 1.34313 1.35098 1.36875 1.36958 Alpha virt. eigenvalues -- 1.40183 1.41728 1.45794 1.46440 1.47671 Alpha virt. eigenvalues -- 1.49333 1.50188 1.51037 1.52855 1.55685 Alpha virt. eigenvalues -- 1.57430 1.58999 1.63046 1.65707 1.67532 Alpha virt. eigenvalues -- 1.70453 1.73576 1.76702 1.78480 1.82923 Alpha virt. eigenvalues -- 1.85326 1.88961 1.91639 1.93711 1.98387 Alpha virt. eigenvalues -- 2.00697 2.05351 2.09216 2.17313 2.18481 Alpha virt. eigenvalues -- 2.21069 2.22472 2.24851 2.27031 2.27497 Alpha virt. eigenvalues -- 2.30086 2.31465 2.31590 2.33160 2.34063 Alpha virt. eigenvalues -- 2.35643 2.36391 2.38021 2.39174 2.39943 Alpha virt. eigenvalues -- 2.41172 2.42000 2.43529 2.45963 2.48429 Alpha virt. eigenvalues -- 2.53185 2.54560 2.55419 2.57130 2.58358 Alpha virt. eigenvalues -- 2.59494 2.63005 2.65240 2.65625 2.66169 Alpha virt. eigenvalues -- 2.67531 2.69943 2.73005 2.74244 2.75316 Alpha virt. eigenvalues -- 2.76051 2.77120 2.77416 2.80596 2.82948 Alpha virt. eigenvalues -- 2.83522 2.85299 2.86004 2.88510 2.91600 Alpha virt. eigenvalues -- 2.92655 2.95573 2.96599 2.98097 3.00721 Alpha virt. eigenvalues -- 3.07572 3.08696 3.09369 3.11048 3.12050 Alpha virt. eigenvalues -- 3.13299 3.15552 3.16903 3.18873 3.20507 Alpha virt. eigenvalues -- 3.22565 3.25152 3.26643 3.27522 3.28235 Alpha virt. eigenvalues -- 3.29814 3.30393 3.31887 3.32730 3.34481 Alpha virt. eigenvalues -- 3.37214 3.39872 3.42821 3.43683 3.44117 Alpha virt. eigenvalues -- 3.46587 3.47541 3.48197 3.50090 3.52318 Alpha virt. eigenvalues -- 3.53756 3.55250 3.56789 3.57198 3.58171 Alpha virt. eigenvalues -- 3.59589 3.60319 3.60781 3.62584 3.63368 Alpha virt. eigenvalues -- 3.64592 3.66241 3.66843 3.69524 3.72472 Alpha virt. eigenvalues -- 3.72836 3.74685 3.75368 3.76370 3.79293 Alpha virt. eigenvalues -- 3.80141 3.85001 3.87731 3.91009 3.92941 Alpha virt. eigenvalues -- 3.93423 3.94552 3.96514 3.97957 4.02074 Alpha virt. eigenvalues -- 4.11408 4.14624 4.21334 4.23278 4.27424 Alpha virt. eigenvalues -- 4.46658 4.53444 4.56618 4.64693 4.77030 Alpha virt. eigenvalues -- 4.80956 5.04138 5.28384 9.78202 9.83417 Alpha virt. eigenvalues -- 23.40700 23.67096 23.86728 23.98587 24.01674 Alpha virt. eigenvalues -- 24.03256 24.06780 24.10803 24.13940 24.20022 Alpha virt. eigenvalues -- 25.88677 25.96265 26.07020 26.09982 26.84262 Alpha virt. eigenvalues -- 27.28015 215.78604 215.84290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.082342 -0.426602 0.636582 0.000876 -0.970017 0.005886 2 C -0.426602 6.704696 -0.973970 0.055419 0.734987 -0.225428 3 C 0.636582 -0.973970 9.982972 0.401570 -4.264727 0.167129 4 H 0.000876 0.055419 0.401570 0.569234 -0.128980 0.015132 5 C -0.970017 0.734987 -4.264727 -0.128980 12.970625 -1.103350 6 C 0.005886 -0.225428 0.167129 0.015132 -1.103350 8.708115 7 C -0.063367 0.068983 -1.014093 0.006918 1.496957 -0.566121 8 C 0.054967 -0.131458 0.299045 -0.001582 -1.496954 0.558394 9 C -0.132405 0.164102 -0.482270 -0.004109 1.346042 -1.151486 10 C 0.367860 -0.534571 2.259524 -0.018575 -3.974764 -0.904730 11 H -0.015983 -0.000250 -0.013840 -0.000082 -0.051950 0.026699 12 H 0.000890 -0.000655 0.001407 0.000028 0.031680 0.001282 13 H 0.000064 -0.000064 0.000461 -0.000005 -0.000823 0.028860 14 H -0.000005 0.000624 0.001974 -0.000037 0.017531 -0.027122 15 H -0.001057 -0.003530 0.000315 0.006499 -0.115292 0.473883 16 H -0.079088 0.414860 -0.012538 -0.014447 0.034689 -0.017774 17 H 0.392854 -0.037387 0.018684 -0.000143 0.007442 0.001880 18 H 0.374607 -0.007251 -0.052051 0.000089 0.058271 -0.010670 19 H 0.437097 -0.063452 -0.005047 -0.000304 -0.014401 -0.000246 20 C -0.093432 0.451121 -0.953635 0.013413 0.360826 0.225880 21 Cl 0.100189 -0.266534 0.402813 -0.001408 -0.422382 0.009832 22 Cl -0.023398 -0.267835 0.178170 -0.000963 0.088911 0.105710 7 8 9 10 11 12 1 C -0.063367 0.054967 -0.132405 0.367860 -0.015983 0.000890 2 C 0.068983 -0.131458 0.164102 -0.534571 -0.000250 -0.000655 3 C -1.014093 0.299045 -0.482270 2.259524 -0.013840 0.001407 4 H 0.006918 -0.001582 -0.004109 -0.018575 -0.000082 0.000028 5 C 1.496957 -1.496954 1.346042 -3.974764 -0.051950 0.031680 6 C -0.566121 0.558394 -1.151486 -0.904730 0.026699 0.001282 7 C 6.816698 -0.283916 0.943161 -1.532186 -0.004538 0.017822 8 C -0.283916 5.996431 -0.544456 1.278378 0.026075 -0.069821 9 C 0.943161 -0.544456 7.053506 -1.232285 -0.050816 0.404569 10 C -1.532186 1.278378 -1.232285 10.714614 0.414421 -0.050156 11 H -0.004538 0.026075 -0.050816 0.414421 0.578464 -0.006414 12 H 0.017822 -0.069821 0.404569 -0.050156 -0.006414 0.587740 13 H -0.074960 0.429394 -0.073556 0.027946 -0.000415 -0.005516 14 H 0.402647 -0.069002 0.019527 -0.008342 0.000102 -0.000416 15 H -0.040124 0.030217 -0.007516 -0.004376 -0.000471 0.000096 16 H -0.000113 -0.000098 0.002616 0.018299 -0.000178 -0.000001 17 H 0.000185 -0.000190 0.000869 -0.005720 0.000703 -0.000002 18 H 0.004052 -0.003737 -0.012255 0.018134 -0.002531 -0.000032 19 H -0.000090 -0.000611 0.006082 -0.007066 0.001175 0.000007 20 C 0.111975 -0.081092 0.093513 -0.642625 0.002879 -0.000078 21 Cl 0.007514 0.010844 -0.016113 0.224116 -0.001498 -0.000031 22 Cl -0.007422 0.015024 -0.015334 0.056733 -0.000058 0.000006 13 14 15 16 17 18 1 C 0.000064 -0.000005 -0.001057 -0.079088 0.392854 0.374607 2 C -0.000064 0.000624 -0.003530 0.414860 -0.037387 -0.007251 3 C 0.000461 0.001974 0.000315 -0.012538 0.018684 -0.052051 4 H -0.000005 -0.000037 0.006499 -0.014447 -0.000143 0.000089 5 C -0.000823 0.017531 -0.115292 0.034689 0.007442 0.058271 6 C 0.028860 -0.027122 0.473883 -0.017774 0.001880 -0.010670 7 C -0.074960 0.402647 -0.040124 -0.000113 0.000185 0.004052 8 C 0.429394 -0.069002 0.030217 -0.000098 -0.000190 -0.003737 9 C -0.073556 0.019527 -0.007516 0.002616 0.000869 -0.012255 10 C 0.027946 -0.008342 -0.004376 0.018299 -0.005720 0.018134 11 H -0.000415 0.000102 -0.000471 -0.000178 0.000703 -0.002531 12 H -0.005516 -0.000416 0.000096 -0.000001 -0.000002 -0.000032 13 H 0.585378 -0.005529 -0.000409 0.000000 -0.000000 0.000002 14 H -0.005529 0.585696 -0.006249 -0.000001 0.000000 -0.000001 15 H -0.000409 -0.006249 0.574748 -0.000031 -0.000000 0.000010 16 H 0.000000 -0.000001 -0.000031 0.580501 -0.007068 0.006548 17 H -0.000000 0.000000 -0.000000 -0.007068 0.534031 -0.022601 18 H 0.000002 -0.000001 0.000010 0.006548 -0.022601 0.543753 19 H 0.000000 -0.000000 0.000003 0.000272 -0.029357 -0.033093 20 C 0.000034 -0.000213 0.001482 -0.056146 -0.004315 -0.015338 21 Cl -0.000041 0.000005 -0.000325 0.007613 0.003063 0.010145 22 Cl -0.000004 0.000058 -0.000552 0.021174 -0.000224 0.002075 19 20 21 22 1 C 0.437097 -0.093432 0.100189 -0.023398 2 C -0.063452 0.451121 -0.266534 -0.267835 3 C -0.005047 -0.953635 0.402813 0.178170 4 H -0.000304 0.013413 -0.001408 -0.000963 5 C -0.014401 0.360826 -0.422382 0.088911 6 C -0.000246 0.225880 0.009832 0.105710 7 C -0.000090 0.111975 0.007514 -0.007422 8 C -0.000611 -0.081092 0.010844 0.015024 9 C 0.006082 0.093513 -0.016113 -0.015334 10 C -0.007066 -0.642625 0.224116 0.056733 11 H 0.001175 0.002879 -0.001498 -0.000058 12 H 0.000007 -0.000078 -0.000031 0.000006 13 H 0.000000 0.000034 -0.000041 -0.000004 14 H -0.000000 -0.000213 0.000005 0.000058 15 H 0.000003 0.001482 -0.000325 -0.000552 16 H 0.000272 -0.056146 0.007613 0.021174 17 H -0.029357 -0.004315 0.003063 -0.000224 18 H -0.033093 -0.015338 0.010145 0.002075 19 H 0.559790 0.012264 -0.003189 -0.000700 20 C 0.012264 7.100661 -0.227749 -0.342525 21 Cl -0.003189 -0.227749 17.168446 0.108479 22 Cl -0.000700 -0.342525 0.108479 17.210053 Mulliken charges: 1 1 C -0.648858 2 C 0.344194 3 C -0.578473 4 H 0.101458 5 C 1.395679 6 C -0.321756 7 C -0.289982 8 C -0.015852 9 C -0.311386 10 C -0.464630 11 H 0.098506 12 H 0.087595 13 H 0.089184 14 H 0.088754 15 H 0.092681 16 H 0.100911 17 H 0.147295 18 H 0.141875 19 H 0.140867 20 C 0.043101 21 Cl -0.113787 22 Cl -0.127377 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.218821 2 C 0.445106 3 C -0.477015 5 C 1.395679 6 C -0.229075 7 C -0.201228 8 C 0.073332 9 C -0.223790 10 C -0.366124 20 C 0.043101 21 Cl -0.113787 22 Cl -0.127377 APT charges: 1 1 C 0.023597 2 C -0.124276 3 C 0.076300 4 H 0.005250 5 C -0.050852 6 C -0.017798 7 C -0.046885 8 C -0.039379 9 C -0.044894 10 C -0.018087 11 H 0.045903 12 H 0.027721 13 H 0.034989 14 H 0.029563 15 H 0.041715 16 H 0.033417 17 H 0.013148 18 H 0.013475 19 H -0.001150 20 C 0.692998 21 Cl -0.271694 22 Cl -0.423060 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049069 2 C -0.090859 3 C 0.081550 5 C -0.050852 6 C 0.023917 7 C -0.017322 8 C -0.004390 9 C -0.017173 10 C 0.027816 20 C 0.692998 21 Cl -0.271694 22 Cl -0.423060 Electronic spatial extent (au): = 2952.1392 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4747 Y= 0.8835 Z= -0.7641 Tot= 2.7365 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.9182 YY= -80.2705 ZZ= -87.0177 XY= -2.7726 XZ= 4.6742 YZ= 2.0582 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5161 YY= 4.1316 ZZ= -2.6156 XY= -2.7726 XZ= 4.6742 YZ= 2.0582 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.0249 YYY= -2.4917 ZZZ= 3.9398 XYY= 2.5711 XXY= -8.2275 XXZ= 12.7994 XZZ= -10.8097 YZZ= -5.8417 YYZ= -1.2055 XYZ= 5.1298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2567.5973 YYYY= -879.7476 ZZZZ= -516.5972 XXXY= -6.8536 XXXZ= 76.2135 YYYX= -1.6573 YYYZ= 10.2237 ZZZX= 16.1300 ZZZY= 0.1353 XXYY= -557.2966 XXZZ= -536.4254 YYZZ= -237.3622 XXYZ= 8.2759 YYXZ= 7.1572 ZZXY= 10.3744 N-N= 8.297245612122D+02 E-N=-4.744778306817D+03 KE= 1.303619787404D+03 Exact polarizability: 231.281 -3.755 154.269 6.884 3.852 126.768 Approx polarizability: 380.971 -9.617 260.907 8.825 7.246 232.587 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -142.3240 -6.3852 -3.9065 -1.6314 -0.0024 -0.0022 Low frequencies --- 0.0024 24.6925 39.2329 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 57.2581425 28.9423497 23.9844685 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -142.3239 24.6908 39.2322 Red. masses -- 8.6909 6.9076 5.1013 Frc consts -- 0.1037 0.0025 0.0046 IR Inten -- 34.8022 0.0329 0.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.14 -0.06 -0.04 0.02 0.02 0.01 0.00 0.14 2 6 0.28 0.33 -0.27 -0.01 0.06 -0.02 -0.03 0.09 0.06 3 6 0.10 0.19 -0.12 -0.01 0.06 -0.03 -0.05 0.10 -0.01 4 1 0.10 0.22 -0.14 0.01 0.11 -0.08 -0.07 0.15 -0.04 5 6 0.06 0.08 -0.04 -0.03 0.01 -0.02 -0.06 0.05 -0.02 6 6 -0.01 0.05 -0.01 0.01 0.05 -0.21 -0.19 -0.02 0.12 7 6 -0.03 0.00 0.02 -0.02 -0.01 -0.22 -0.23 -0.07 0.16 8 6 -0.01 -0.03 0.03 -0.07 -0.11 -0.03 -0.13 -0.06 0.04 9 6 0.05 -0.01 0.01 -0.10 -0.16 0.16 -0.00 0.00 -0.12 10 6 0.08 0.04 -0.04 -0.08 -0.10 0.16 0.03 0.06 -0.14 11 1 0.13 0.06 -0.07 -0.10 -0.13 0.32 0.12 0.10 -0.27 12 1 0.06 -0.03 0.01 -0.14 -0.24 0.31 0.07 0.01 -0.22 13 1 -0.03 -0.07 0.05 -0.08 -0.16 -0.04 -0.16 -0.10 0.06 14 1 -0.08 -0.01 0.04 0.01 0.03 -0.37 -0.32 -0.13 0.28 15 1 -0.02 0.08 -0.02 0.05 0.14 -0.35 -0.26 -0.03 0.22 16 1 0.17 0.25 -0.14 0.01 0.07 -0.04 -0.04 0.15 0.09 17 1 0.10 0.01 -0.03 -0.05 0.06 -0.05 0.01 -0.09 0.28 18 1 0.13 0.02 -0.10 -0.12 -0.02 0.05 0.13 -0.04 0.05 19 1 0.10 0.28 0.15 0.03 0.01 0.08 -0.10 0.08 0.16 20 6 -0.31 -0.19 0.22 -0.03 0.01 -0.05 0.04 -0.03 -0.03 21 17 -0.08 -0.10 0.03 -0.02 0.21 0.09 0.09 0.03 -0.03 22 17 -0.06 -0.13 0.07 0.16 -0.15 0.00 0.15 -0.07 -0.06 4 5 6 A A A Frequencies -- 49.0181 112.9124 138.3250 Red. masses -- 8.7481 5.2239 6.2144 Frc consts -- 0.0124 0.0392 0.0701 IR Inten -- 0.2730 0.5252 0.8288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.16 -0.03 0.23 -0.24 0.10 -0.13 0.03 2 6 -0.03 0.03 -0.12 -0.05 0.05 -0.03 -0.00 -0.08 -0.00 3 6 -0.01 0.04 -0.10 -0.08 -0.04 0.11 -0.00 -0.02 -0.17 4 1 0.00 0.03 -0.10 -0.13 -0.14 0.22 -0.05 -0.00 -0.16 5 6 -0.04 0.04 -0.05 -0.07 -0.01 0.08 0.04 0.02 -0.24 6 6 -0.02 0.05 -0.08 -0.07 -0.01 0.04 0.08 0.03 -0.20 7 6 -0.09 0.00 0.04 -0.04 -0.01 -0.05 -0.01 0.03 0.02 8 6 -0.17 -0.06 0.19 -0.00 -0.01 -0.09 -0.14 0.02 0.18 9 6 -0.18 -0.07 0.22 -0.01 -0.02 -0.02 -0.13 0.05 0.04 10 6 -0.11 -0.02 0.10 -0.05 -0.02 0.06 -0.04 0.05 -0.19 11 1 -0.12 -0.03 0.13 -0.05 -0.03 0.11 -0.04 0.07 -0.29 12 1 -0.24 -0.11 0.35 0.01 -0.03 -0.04 -0.21 0.06 0.12 13 1 -0.22 -0.10 0.30 0.03 0.00 -0.16 -0.23 -0.00 0.40 14 1 -0.08 0.01 0.01 -0.04 0.00 -0.09 0.01 0.02 0.10 15 1 0.03 0.09 -0.19 -0.10 -0.00 0.07 0.16 0.02 -0.28 16 1 -0.05 -0.02 -0.11 -0.08 -0.08 -0.01 -0.07 -0.06 0.09 17 1 -0.07 0.12 -0.23 -0.02 0.32 -0.31 0.13 -0.10 0.09 18 1 -0.12 0.11 -0.11 -0.03 0.40 -0.17 0.12 -0.19 -0.01 19 1 -0.02 0.04 -0.17 -0.02 0.14 -0.41 0.12 -0.13 0.04 20 6 0.12 -0.01 0.05 0.04 -0.02 0.12 0.09 0.01 0.07 21 17 0.29 -0.08 -0.15 -0.02 -0.13 0.10 -0.08 -0.08 0.16 22 17 -0.06 0.05 0.12 0.16 0.07 -0.07 0.09 0.10 -0.00 7 8 9 A A A Frequencies -- 168.4855 226.6013 240.5156 Red. masses -- 2.3235 3.3937 1.4130 Frc consts -- 0.0389 0.1027 0.0482 IR Inten -- 0.1507 12.3968 0.6115 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.02 0.04 0.18 0.14 -0.07 0.06 0.04 0.01 2 6 0.05 0.04 0.00 -0.07 -0.05 0.18 0.04 0.03 0.03 3 6 -0.07 -0.06 0.01 -0.04 -0.02 0.12 -0.04 -0.04 0.03 4 1 -0.12 -0.05 0.03 -0.12 -0.11 0.23 -0.10 -0.04 0.06 5 6 -0.08 -0.07 0.02 0.04 0.09 -0.03 -0.03 -0.06 -0.01 6 6 -0.02 -0.05 0.03 0.03 0.09 -0.08 0.02 -0.05 -0.01 7 6 0.02 0.03 0.00 -0.03 0.02 -0.01 0.05 0.01 -0.02 8 6 -0.01 0.09 -0.03 -0.05 -0.05 0.08 -0.00 0.03 0.02 9 6 -0.09 0.06 -0.00 0.04 -0.01 0.01 -0.05 0.01 0.02 10 6 -0.13 -0.03 0.02 0.09 0.07 -0.05 -0.05 -0.03 -0.02 11 1 -0.18 -0.04 0.02 0.15 0.08 -0.06 -0.05 -0.03 -0.08 12 1 -0.13 0.10 -0.02 0.05 -0.05 0.04 -0.09 0.04 0.03 13 1 0.03 0.15 -0.06 -0.11 -0.12 0.18 0.00 0.06 0.04 14 1 0.09 0.05 -0.00 -0.08 0.00 -0.01 0.10 0.03 -0.04 15 1 0.01 -0.10 0.05 0.02 0.13 -0.11 0.05 -0.07 -0.02 16 1 0.04 0.12 0.04 -0.11 -0.07 0.23 0.02 0.05 0.06 17 1 0.28 0.33 -0.17 0.28 0.38 -0.05 0.04 -0.33 0.39 18 1 -0.12 -0.22 0.16 0.22 0.25 -0.04 0.51 0.21 -0.20 19 1 0.60 -0.22 0.17 0.27 -0.07 -0.33 -0.42 0.27 -0.18 20 6 -0.04 -0.00 0.02 0.03 0.00 -0.08 -0.05 -0.00 0.03 21 17 0.02 0.01 -0.03 -0.03 -0.01 -0.03 0.02 0.02 -0.02 22 17 0.01 -0.01 -0.02 -0.06 -0.10 0.01 -0.00 -0.00 -0.02 10 11 12 A A A Frequencies -- 273.3489 304.1612 321.4559 Red. masses -- 5.7284 3.7870 10.9120 Frc consts -- 0.2522 0.2064 0.6644 IR Inten -- 7.4686 0.6822 8.6930 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.00 -0.02 -0.16 0.19 0.09 -0.06 0.20 0.06 2 6 0.05 0.06 -0.06 0.07 0.10 0.09 0.11 0.14 0.04 3 6 0.05 0.07 -0.11 0.00 0.02 0.06 0.04 0.08 -0.02 4 1 0.13 0.17 -0.23 -0.12 0.12 0.04 -0.02 0.24 -0.11 5 6 -0.05 0.01 0.05 0.01 -0.12 -0.07 -0.00 -0.08 -0.05 6 6 -0.09 0.00 0.08 0.08 -0.11 -0.07 0.02 -0.09 -0.02 7 6 -0.04 0.03 -0.02 0.08 -0.05 0.03 0.03 -0.02 0.03 8 6 0.00 0.06 -0.10 0.01 0.00 0.07 0.00 0.03 0.01 9 6 -0.05 0.02 0.03 -0.02 0.02 -0.05 -0.04 0.02 -0.03 10 6 -0.08 -0.00 0.10 -0.02 -0.07 -0.12 -0.05 -0.05 -0.05 11 1 -0.07 -0.00 0.10 -0.11 -0.08 -0.16 -0.12 -0.07 -0.07 12 1 -0.05 0.01 0.03 -0.07 0.07 -0.07 -0.08 0.06 -0.04 13 1 0.07 0.09 -0.23 -0.02 0.04 0.17 0.01 0.07 0.03 14 1 -0.02 0.04 -0.05 0.14 -0.04 0.10 0.07 -0.02 0.08 15 1 -0.12 -0.00 0.12 0.14 -0.16 -0.09 0.05 -0.13 -0.01 16 1 0.11 0.21 -0.12 0.12 0.10 0.02 0.16 0.19 -0.02 17 1 0.14 -0.19 0.25 -0.25 0.24 -0.25 -0.14 0.23 -0.19 18 1 0.40 0.03 -0.18 -0.42 0.26 0.29 -0.25 0.26 0.20 19 1 -0.13 0.12 -0.12 -0.01 0.14 0.18 0.03 0.16 0.11 20 6 0.35 0.08 -0.28 0.04 0.07 -0.05 0.29 -0.18 -0.19 21 17 -0.12 -0.08 -0.01 -0.06 -0.02 -0.08 0.14 0.02 0.28 22 17 0.01 -0.04 0.13 0.05 -0.01 0.08 -0.24 -0.06 -0.20 13 14 15 A A A Frequencies -- 410.8662 419.7862 476.3552 Red. masses -- 3.0721 3.0629 4.7002 Frc consts -- 0.3056 0.3180 0.6284 IR Inten -- 2.0258 2.1800 7.3320 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.01 -0.01 0.04 -0.00 -0.01 0.00 0.00 2 6 -0.03 -0.09 0.13 -0.05 -0.07 0.11 0.28 -0.13 0.08 3 6 0.07 0.09 -0.13 0.06 0.09 -0.11 0.22 -0.13 0.10 4 1 0.10 0.20 -0.23 0.04 0.15 -0.16 0.17 -0.18 0.16 5 6 0.04 0.00 -0.11 0.05 0.02 -0.11 0.14 -0.00 0.03 6 6 0.05 -0.01 -0.08 -0.08 -0.08 0.17 -0.09 -0.02 -0.04 7 6 -0.07 -0.06 0.18 0.06 0.02 -0.07 -0.14 -0.04 -0.07 8 6 0.05 0.04 -0.08 0.06 0.03 -0.07 -0.21 0.07 -0.11 9 6 0.02 0.03 -0.07 -0.09 -0.06 0.18 -0.09 0.10 0.01 10 6 -0.10 -0.08 0.15 0.05 0.01 -0.11 -0.03 0.14 0.02 11 1 -0.23 -0.15 0.37 0.09 0.04 -0.21 -0.15 0.12 -0.03 12 1 0.03 0.07 -0.14 -0.22 -0.13 0.40 -0.00 -0.03 0.06 13 1 0.11 0.10 -0.19 0.12 0.07 -0.17 -0.20 0.07 -0.14 14 1 -0.16 -0.13 0.40 0.11 0.05 -0.15 -0.07 -0.03 -0.02 15 1 0.10 -0.01 -0.14 -0.20 -0.19 0.43 -0.22 0.10 -0.03 16 1 -0.07 -0.09 0.18 -0.09 -0.10 0.16 0.31 -0.21 0.03 17 1 0.06 0.10 0.01 0.01 0.17 -0.08 -0.17 -0.17 -0.26 18 1 0.12 0.24 0.01 -0.03 0.16 0.06 -0.12 0.26 0.18 19 1 -0.03 -0.03 -0.24 0.05 -0.07 -0.14 -0.13 0.08 -0.00 20 6 -0.06 -0.01 0.06 -0.04 -0.01 0.05 -0.01 0.01 0.02 21 17 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 22 17 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 17 18 A A A Frequencies -- 525.9441 627.6950 633.3689 Red. masses -- 2.5513 9.7787 6.6736 Frc consts -- 0.4158 2.2700 1.5773 IR Inten -- 8.8086 195.7817 25.3255 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.03 -0.01 -0.03 -0.02 -0.01 -0.02 -0.02 2 6 -0.04 -0.08 0.07 -0.07 0.02 -0.04 -0.01 0.00 -0.01 3 6 0.10 0.11 -0.08 0.05 0.05 0.03 -0.00 0.01 0.06 4 1 0.30 0.33 -0.35 0.10 0.10 -0.03 -0.04 0.01 0.07 5 6 -0.08 -0.09 0.19 0.04 -0.07 -0.01 0.00 -0.14 -0.05 6 6 -0.02 -0.04 0.01 -0.08 -0.10 -0.09 -0.23 -0.12 -0.18 7 6 0.04 0.02 -0.10 -0.06 0.06 -0.00 -0.18 0.27 0.01 8 6 -0.09 -0.02 0.11 -0.02 0.08 -0.01 0.00 0.14 0.03 9 6 0.03 0.04 -0.08 0.10 0.08 0.09 0.25 0.14 0.19 10 6 -0.01 -0.01 0.00 0.08 -0.08 -0.01 0.17 -0.24 -0.01 11 1 0.06 0.05 -0.25 -0.04 -0.10 -0.04 -0.03 -0.28 -0.08 12 1 0.15 0.12 -0.31 0.05 0.08 0.14 0.14 0.23 0.22 13 1 -0.11 -0.04 0.17 -0.06 -0.06 -0.04 -0.08 -0.23 -0.11 14 1 0.19 0.11 -0.31 0.03 0.07 0.12 -0.04 0.28 0.15 15 1 0.06 0.03 -0.17 -0.09 -0.14 -0.03 -0.16 -0.23 -0.13 16 1 0.05 0.01 -0.03 0.13 0.15 -0.30 -0.03 -0.07 0.01 17 1 0.06 0.12 -0.05 0.05 -0.01 0.11 0.01 0.01 -0.00 18 1 0.05 0.13 0.00 0.03 -0.16 -0.10 0.00 -0.06 -0.04 19 1 0.04 -0.12 -0.22 0.01 -0.03 0.01 0.03 -0.04 -0.02 20 6 -0.03 -0.02 0.03 -0.15 0.72 0.04 0.02 -0.21 -0.05 21 17 0.00 0.00 -0.00 0.08 -0.12 0.08 -0.02 0.03 -0.02 22 17 0.00 0.00 -0.00 -0.04 -0.13 -0.07 0.01 0.04 0.03 19 20 21 A A A Frequencies -- 650.7612 680.3081 703.3980 Red. masses -- 9.0023 3.9691 1.6860 Frc consts -- 2.2462 1.0823 0.4915 IR Inten -- 233.2073 23.0158 46.0825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.04 0.05 0.00 -0.01 -0.01 2 6 0.08 -0.01 -0.02 0.18 -0.08 0.07 -0.02 0.01 -0.01 3 6 -0.02 -0.04 -0.10 -0.07 -0.16 -0.17 0.01 0.02 0.02 4 1 -0.16 -0.17 0.07 -0.14 -0.14 -0.15 -0.00 0.01 0.03 5 6 -0.05 0.01 -0.01 -0.11 0.06 -0.07 0.06 0.02 -0.07 6 6 -0.05 0.03 0.03 -0.07 0.14 0.09 -0.02 -0.05 0.05 7 6 -0.01 0.09 -0.01 -0.02 0.19 -0.03 0.07 0.01 -0.12 8 6 0.03 -0.02 0.06 0.09 -0.07 0.10 -0.05 -0.01 0.04 9 6 0.05 -0.01 -0.01 0.06 -0.06 -0.07 0.05 0.05 -0.11 10 6 -0.00 -0.06 0.03 -0.03 -0.08 0.02 -0.03 -0.01 0.06 11 1 0.06 -0.03 -0.02 0.07 -0.08 0.15 -0.22 -0.12 0.42 12 1 0.08 0.07 -0.14 -0.00 0.05 -0.12 -0.07 -0.05 0.17 13 1 0.04 -0.07 -0.00 0.03 -0.19 0.14 -0.28 -0.14 0.50 14 1 0.00 0.12 -0.15 -0.16 0.17 -0.16 -0.05 -0.08 0.18 15 1 0.03 0.02 -0.05 -0.03 0.05 0.15 -0.23 -0.17 0.42 16 1 -0.15 -0.21 0.26 0.15 0.09 0.15 -0.04 -0.03 0.00 17 1 -0.10 -0.13 -0.10 -0.18 -0.14 -0.29 0.03 -0.00 0.07 18 1 -0.10 0.02 0.09 -0.12 0.38 0.27 0.03 -0.06 -0.05 19 1 -0.04 0.09 0.16 -0.14 0.11 -0.01 0.01 -0.00 0.00 20 6 0.46 0.11 0.56 -0.10 0.07 -0.10 0.01 -0.01 0.01 21 17 -0.09 0.07 -0.10 0.02 -0.02 0.02 -0.00 0.00 -0.00 22 17 -0.06 -0.10 -0.09 0.01 0.00 0.01 -0.00 0.00 0.00 22 23 24 A A A Frequencies -- 755.6387 810.6149 839.7388 Red. masses -- 1.6681 4.2493 1.4297 Frc consts -- 0.5612 1.6451 0.5940 IR Inten -- 19.9538 0.1891 34.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 -0.02 -0.10 -0.10 0.01 0.03 0.00 2 6 0.02 -0.02 0.02 0.04 0.01 0.03 0.00 -0.01 -0.01 3 6 -0.01 -0.02 0.04 0.19 0.16 0.23 0.07 0.06 -0.09 4 1 0.20 0.24 -0.26 0.09 0.02 0.40 -0.19 -0.35 0.36 5 6 -0.08 -0.03 0.11 0.02 0.03 -0.07 -0.05 -0.03 0.09 6 6 0.03 0.07 -0.06 -0.04 0.09 0.03 -0.01 -0.01 0.01 7 6 -0.01 0.03 0.02 -0.03 0.16 0.03 -0.01 -0.00 0.01 8 6 0.08 0.02 -0.08 0.10 -0.03 0.08 0.03 0.02 -0.05 9 6 -0.03 -0.03 -0.00 -0.15 -0.12 -0.12 0.01 0.01 -0.03 10 6 0.02 0.01 -0.10 -0.11 -0.16 -0.08 0.01 -0.00 -0.04 11 1 -0.04 -0.04 0.07 -0.06 -0.16 -0.09 -0.04 -0.03 0.06 12 1 -0.26 -0.13 0.39 -0.28 0.13 -0.27 -0.17 -0.09 0.29 13 1 -0.14 -0.12 0.32 0.18 0.07 -0.04 -0.12 -0.07 0.25 14 1 -0.28 -0.11 0.39 -0.14 0.16 -0.14 -0.01 -0.01 0.03 15 1 -0.04 -0.00 0.11 -0.01 0.02 0.09 0.14 0.08 -0.25 16 1 0.19 0.18 -0.18 0.06 -0.31 -0.05 -0.29 -0.35 0.33 17 1 -0.00 0.01 -0.07 0.04 -0.07 0.01 -0.02 -0.06 0.04 18 1 0.02 0.10 0.03 0.03 -0.24 -0.18 -0.04 -0.08 -0.01 19 1 -0.02 -0.07 -0.13 0.05 -0.12 -0.04 0.02 0.11 0.18 20 6 0.02 -0.01 0.04 0.00 0.01 -0.01 -0.02 0.02 -0.04 21 17 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 850.9245 935.4682 942.5357 Red. masses -- 1.2663 1.5055 2.1799 Frc consts -- 0.5402 0.7762 1.1410 IR Inten -- 3.5423 4.0323 12.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 -0.01 -0.06 -0.02 -0.01 0.19 0.10 2 6 -0.00 0.00 0.01 0.02 0.03 0.03 -0.09 -0.08 -0.09 3 6 -0.02 -0.01 0.03 -0.03 0.01 0.03 0.07 -0.12 0.00 4 1 0.05 0.11 -0.09 -0.10 0.07 0.02 0.36 -0.07 -0.19 5 6 0.02 0.01 -0.03 0.02 0.03 -0.07 0.07 -0.01 -0.02 6 6 -0.04 -0.02 0.07 -0.05 -0.04 0.08 -0.01 0.02 0.05 7 6 -0.03 -0.02 0.06 0.01 -0.01 -0.01 -0.03 0.06 0.01 8 6 -0.01 -0.00 0.02 0.05 0.02 -0.08 0.02 0.01 -0.03 9 6 0.03 0.02 -0.06 0.01 0.01 0.01 -0.03 -0.03 -0.03 10 6 0.03 0.02 -0.06 -0.04 -0.01 0.09 -0.03 -0.04 0.02 11 1 -0.22 -0.14 0.46 0.23 0.15 -0.44 0.04 0.01 -0.20 12 1 -0.18 -0.11 0.34 0.02 -0.00 0.01 -0.08 -0.00 -0.00 13 1 0.04 0.03 -0.08 -0.24 -0.16 0.48 -0.10 -0.08 0.16 14 1 0.23 0.15 -0.43 0.00 -0.02 0.03 -0.07 0.07 -0.06 15 1 0.19 0.14 -0.37 0.24 0.15 -0.45 0.09 0.10 -0.14 16 1 0.10 0.13 -0.11 0.09 0.14 -0.04 0.08 -0.12 -0.33 17 1 0.01 0.01 -0.01 -0.02 -0.01 -0.12 0.14 0.26 0.45 18 1 0.02 0.04 0.01 0.01 0.04 0.00 0.08 -0.16 -0.09 19 1 -0.02 -0.04 -0.08 -0.03 -0.10 -0.13 0.15 0.16 0.27 20 6 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.02 0.02 21 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 981.1435 995.0897 1001.6518 Red. masses -- 1.3690 1.2035 1.2916 Frc consts -- 0.7764 0.7021 0.7635 IR Inten -- 0.0761 4.1953 0.4901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.02 -0.01 0.05 -0.00 -0.01 0.02 2 6 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 3 6 0.01 0.01 -0.01 0.05 0.03 -0.06 0.02 0.02 -0.03 4 1 -0.04 -0.09 0.09 -0.21 -0.38 0.39 -0.09 -0.17 0.17 5 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 6 6 -0.04 -0.02 0.08 0.00 -0.00 -0.01 0.02 0.01 -0.03 7 6 0.04 0.03 -0.08 0.00 0.01 -0.01 -0.04 -0.02 0.07 8 6 -0.01 0.00 0.01 -0.01 -0.01 0.03 0.03 0.03 -0.08 9 6 -0.04 -0.02 0.07 0.02 0.01 -0.04 -0.04 -0.02 0.06 10 6 0.04 0.01 -0.07 -0.01 -0.00 0.03 0.02 0.00 -0.03 11 1 -0.18 -0.12 0.39 0.07 0.05 -0.14 -0.10 -0.07 0.23 12 1 0.20 0.14 -0.41 -0.12 -0.07 0.22 0.20 0.13 -0.40 13 1 0.01 0.02 -0.04 0.10 0.05 -0.18 -0.23 -0.14 0.42 14 1 -0.23 -0.15 0.45 -0.05 -0.02 0.07 0.22 0.15 -0.40 15 1 0.20 0.14 -0.38 -0.01 -0.03 0.04 -0.12 -0.09 0.24 16 1 0.08 0.10 -0.10 0.29 0.37 -0.37 0.10 0.15 -0.14 17 1 0.02 0.03 0.03 0.05 0.17 0.03 0.02 0.05 0.01 18 1 0.01 0.03 0.02 0.08 0.14 0.05 0.03 0.07 0.03 19 1 -0.01 -0.02 -0.04 -0.01 -0.15 -0.21 -0.01 -0.05 -0.08 20 6 0.00 -0.00 0.01 0.00 -0.02 0.02 0.00 -0.01 0.01 21 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 17 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 1017.7563 1048.7894 1057.3480 Red. masses -- 5.8238 2.1532 1.4778 Frc consts -- 3.5542 1.3954 0.9734 IR Inten -- 1.1127 0.4475 14.7199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.04 -0.02 0.03 -0.09 -0.04 0.09 2 6 -0.00 -0.03 0.00 0.02 0.04 -0.03 0.07 0.06 -0.08 3 6 0.03 -0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.04 0.01 4 1 0.04 0.03 -0.02 -0.01 0.03 -0.04 0.04 0.02 -0.06 5 6 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 6 6 -0.22 -0.24 -0.20 0.03 -0.07 -0.01 -0.01 0.02 -0.00 7 6 -0.01 0.06 0.01 0.01 0.17 0.06 -0.01 -0.03 -0.02 8 6 0.33 -0.12 0.12 -0.11 0.05 -0.05 0.04 -0.02 0.02 9 6 -0.04 -0.04 -0.02 -0.05 -0.16 -0.08 0.01 0.04 0.02 10 6 -0.08 0.36 0.06 0.05 0.04 0.04 -0.02 0.01 -0.01 11 1 -0.03 0.36 0.22 0.34 0.10 0.18 -0.12 -0.02 -0.02 12 1 -0.00 -0.01 -0.09 0.17 -0.43 -0.04 -0.05 0.12 -0.01 13 1 0.32 -0.13 0.16 -0.12 0.06 -0.05 0.04 -0.04 0.01 14 1 0.01 0.05 0.01 0.31 0.23 0.26 -0.11 -0.05 -0.08 15 1 -0.16 -0.31 -0.22 0.24 -0.29 0.01 -0.07 0.08 -0.01 16 1 0.05 -0.05 -0.08 -0.12 -0.07 0.15 -0.22 -0.27 0.25 17 1 0.01 -0.03 0.07 0.03 0.15 0.02 0.14 0.44 0.16 18 1 -0.02 -0.09 -0.03 0.09 0.09 0.00 0.25 0.19 -0.03 19 1 0.02 0.09 0.12 0.01 -0.15 -0.18 0.05 -0.40 -0.44 20 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 21 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 17 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1093.9887 1114.7460 1185.9860 Red. masses -- 1.6785 1.6185 1.1283 Frc consts -- 1.1836 1.1850 0.9351 IR Inten -- 1.2298 4.1580 0.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.02 0.08 -0.06 0.03 -0.03 -0.00 -0.00 -0.00 2 6 -0.09 -0.01 -0.11 0.07 -0.01 0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.04 -0.01 -0.03 -0.03 -0.00 -0.00 -0.00 4 1 0.30 -0.12 0.00 -0.10 0.02 -0.03 -0.01 -0.00 -0.00 5 6 0.05 0.05 0.02 -0.05 0.05 0.01 0.01 -0.01 0.00 6 6 -0.06 -0.02 -0.03 -0.08 0.01 -0.05 0.01 -0.01 0.00 7 6 0.01 -0.03 -0.01 0.04 -0.08 -0.00 -0.05 -0.01 -0.03 8 6 0.02 0.05 0.03 0.00 0.07 0.03 0.01 0.06 0.03 9 6 -0.04 -0.03 -0.03 -0.03 -0.02 -0.02 0.03 -0.04 0.00 10 6 0.03 -0.06 0.00 0.08 -0.06 0.02 -0.01 0.00 -0.01 11 1 0.14 -0.03 -0.01 0.44 0.00 0.21 -0.14 -0.02 -0.07 12 1 -0.16 0.09 -0.04 -0.15 0.10 -0.03 0.32 -0.34 0.04 13 1 0.07 0.27 0.13 0.08 0.46 0.20 0.12 0.59 0.26 14 1 0.11 -0.02 0.06 0.23 -0.05 0.10 -0.45 -0.08 -0.26 15 1 -0.19 0.14 -0.07 -0.30 0.22 -0.07 0.13 -0.14 0.02 16 1 -0.23 0.09 0.11 0.16 -0.07 -0.08 -0.00 0.02 0.01 17 1 -0.10 -0.12 -0.33 0.05 0.09 0.19 0.00 0.00 0.01 18 1 -0.07 0.45 0.37 0.06 -0.22 -0.20 0.00 -0.01 -0.01 19 1 -0.20 0.10 -0.08 0.12 -0.07 0.04 0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1207.9893 1214.4770 1282.3897 Red. masses -- 1.3737 1.8663 1.5493 Frc consts -- 1.1810 1.6218 1.5011 IR Inten -- 5.6507 2.2742 2.2775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 -0.02 -0.01 -0.04 -0.05 0.00 -0.04 2 6 -0.01 0.02 0.03 -0.03 0.05 0.04 0.02 0.04 0.05 3 6 -0.02 -0.02 -0.04 -0.02 -0.04 -0.06 0.01 -0.05 -0.02 4 1 -0.14 0.02 -0.02 -0.12 0.00 -0.05 0.53 -0.35 -0.01 5 6 0.11 -0.07 0.04 0.16 -0.10 0.06 -0.00 0.14 0.04 6 6 -0.04 0.04 -0.01 0.04 -0.02 0.01 0.02 -0.05 -0.01 7 6 0.02 0.04 0.03 -0.06 0.05 -0.01 -0.04 -0.02 -0.03 8 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 0.04 0.02 9 6 -0.01 -0.04 -0.02 -0.09 0.02 -0.04 0.04 -0.04 0.01 10 6 -0.02 0.00 -0.01 0.08 0.01 0.04 -0.06 -0.03 -0.04 11 1 -0.43 -0.07 -0.23 0.26 0.04 0.13 -0.15 -0.05 -0.09 12 1 0.21 -0.28 0.01 -0.42 0.37 -0.09 -0.04 0.06 -0.01 13 1 0.03 0.05 0.03 0.01 0.02 0.01 -0.01 -0.09 -0.03 14 1 0.25 0.08 0.16 -0.45 -0.02 -0.24 0.17 0.01 0.10 15 1 -0.43 0.48 -0.05 0.05 -0.02 0.02 0.11 -0.16 -0.00 16 1 -0.04 0.20 0.11 -0.12 0.38 0.23 -0.11 0.49 0.34 17 1 0.01 -0.00 0.03 -0.02 -0.03 -0.00 -0.01 0.00 0.07 18 1 -0.02 -0.07 -0.05 -0.03 -0.11 -0.08 0.02 -0.14 -0.14 19 1 0.01 -0.01 0.00 0.01 -0.01 0.01 0.08 -0.05 0.01 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 17 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 22 17 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 41 42 A A A Frequencies -- 1343.1579 1366.0565 1406.0268 Red. masses -- 2.8856 1.3859 1.2101 Frc consts -- 3.0671 1.5238 1.4095 IR Inten -- 5.1049 4.1658 6.8659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.03 -0.09 -0.08 2 6 -0.01 0.03 0.01 -0.02 0.01 -0.00 0.00 -0.03 -0.02 3 6 0.08 -0.02 0.03 0.05 -0.01 0.02 0.02 -0.01 0.01 4 1 0.53 -0.29 0.04 0.14 -0.07 0.02 -0.13 0.10 0.00 5 6 -0.11 -0.13 -0.12 -0.05 -0.06 -0.05 -0.01 0.01 -0.00 6 6 -0.12 0.13 -0.02 0.06 -0.04 0.02 0.00 0.00 0.00 7 6 0.14 0.00 0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.03 -0.14 -0.06 0.02 0.07 0.03 -0.00 0.01 0.00 9 6 -0.08 0.13 0.00 0.02 0.01 0.01 0.01 -0.00 0.00 10 6 0.11 0.02 0.06 -0.09 0.00 -0.04 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 0.51 0.11 0.29 0.03 0.00 0.01 12 1 0.22 -0.20 0.06 0.25 -0.23 0.05 -0.00 0.01 0.00 13 1 0.05 0.20 0.09 -0.05 -0.27 -0.12 -0.00 -0.00 -0.00 14 1 -0.06 -0.03 -0.05 -0.22 -0.03 -0.13 0.02 -0.00 0.01 15 1 0.12 -0.14 0.02 -0.33 0.39 -0.04 0.01 -0.00 0.00 16 1 -0.16 0.40 0.30 -0.07 0.13 0.10 -0.04 0.16 0.10 17 1 -0.00 0.01 0.02 -0.03 -0.03 -0.04 0.26 0.39 0.25 18 1 -0.00 -0.05 -0.06 0.02 -0.02 -0.02 0.07 0.50 0.11 19 1 0.03 -0.01 0.02 0.01 -0.01 -0.00 -0.01 0.25 0.55 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1456.2536 1476.0012 1488.5033 Red. masses -- 1.5119 1.4253 1.3539 Frc consts -- 1.8890 1.8294 1.7674 IR Inten -- 11.1644 18.3847 4.8760 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.03 0.04 -0.01 -0.03 -0.00 -0.01 2 6 0.01 0.08 0.09 0.02 -0.05 -0.03 -0.02 0.04 0.03 3 6 -0.11 0.03 -0.05 -0.04 0.03 0.01 -0.03 0.03 -0.01 4 1 0.47 -0.36 -0.00 -0.09 0.05 0.01 0.24 -0.17 0.02 5 6 0.04 0.01 0.02 0.02 0.07 0.04 0.00 -0.08 -0.03 6 6 -0.01 -0.03 -0.02 -0.04 -0.03 -0.03 0.04 0.01 0.03 7 6 0.05 0.01 0.03 0.08 -0.01 0.04 -0.07 0.03 -0.03 8 6 -0.00 0.02 0.01 0.00 0.04 0.02 -0.01 -0.06 -0.02 9 6 -0.05 0.02 -0.02 -0.07 0.03 -0.03 0.06 -0.02 0.02 10 6 0.04 -0.02 0.01 0.04 -0.04 0.01 -0.03 0.04 -0.00 11 1 -0.07 -0.04 -0.04 -0.09 -0.07 -0.07 0.05 0.06 0.06 12 1 0.05 -0.10 -0.01 0.11 -0.18 -0.00 -0.11 0.17 -0.00 13 1 -0.04 -0.17 -0.08 -0.06 -0.28 -0.13 0.06 0.27 0.12 14 1 -0.22 -0.04 -0.13 -0.24 -0.07 -0.15 0.17 0.08 0.12 15 1 -0.09 0.05 -0.03 -0.01 -0.06 -0.03 -0.03 0.10 0.02 16 1 0.20 -0.45 -0.30 -0.00 0.07 0.02 0.06 -0.17 -0.13 17 1 0.10 0.22 -0.08 -0.14 -0.42 0.19 -0.16 -0.31 -0.07 18 1 0.04 0.06 0.01 0.12 0.31 0.03 0.31 0.35 -0.06 19 1 -0.17 0.14 0.12 0.51 -0.29 0.10 0.44 -0.20 0.23 20 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 21 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 46 47 48 A A A Frequencies -- 1500.8913 1529.1446 1600.6623 Red. masses -- 1.0812 2.1223 4.5723 Frc consts -- 1.4350 2.9238 6.9022 IR Inten -- 7.9243 4.0137 20.8500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.06 0.00 -0.01 -0.01 0.01 -0.03 -0.02 2 6 0.01 0.03 0.01 -0.02 0.03 0.02 -0.13 0.21 0.08 3 6 -0.01 0.01 -0.00 -0.02 -0.01 -0.03 0.19 -0.17 -0.03 4 1 0.11 -0.08 0.01 -0.04 -0.01 -0.02 -0.14 0.08 -0.09 5 6 -0.01 -0.02 -0.01 0.13 -0.03 0.06 -0.10 -0.09 -0.08 6 6 0.01 -0.00 0.01 -0.06 0.11 0.01 -0.05 0.12 0.02 7 6 -0.01 0.01 -0.00 -0.09 -0.07 -0.07 -0.04 -0.12 -0.06 8 6 -0.01 -0.01 -0.01 0.09 -0.01 0.04 0.05 0.25 0.11 9 6 0.02 -0.01 0.01 -0.08 0.12 -0.00 -0.01 -0.15 -0.05 10 6 -0.01 0.01 0.00 -0.07 -0.07 -0.06 0.13 0.07 0.09 11 1 0.04 0.03 -0.00 0.39 0.00 0.19 -0.34 -0.01 -0.16 12 1 -0.04 0.05 -0.00 0.35 -0.34 0.07 -0.15 -0.01 -0.08 13 1 0.01 0.06 0.02 0.09 -0.11 0.01 -0.09 -0.42 -0.19 14 1 0.02 0.02 0.01 0.37 0.01 0.20 0.10 -0.11 0.01 15 1 -0.03 0.05 0.00 0.35 -0.34 0.07 0.17 -0.13 0.05 16 1 0.02 -0.07 -0.03 0.03 -0.10 -0.08 -0.05 -0.22 -0.15 17 1 0.16 -0.19 0.60 0.01 -0.04 0.04 -0.07 -0.20 -0.06 18 1 -0.56 0.10 0.36 -0.04 0.06 0.04 0.04 0.17 0.06 19 1 0.00 -0.11 -0.25 0.02 -0.02 0.00 0.12 -0.08 0.02 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 21 17 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1619.8642 1636.2118 3018.9729 Red. masses -- 4.9776 5.2226 1.0476 Frc consts -- 7.6953 8.2379 5.6254 IR Inten -- 41.1118 1.2269 16.0251 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.02 0.01 -0.02 -0.01 -0.03 -0.05 -0.00 2 6 -0.14 0.23 0.09 -0.05 0.08 0.04 -0.00 -0.00 0.00 3 6 0.21 -0.23 -0.05 0.05 -0.07 -0.03 -0.00 0.00 -0.00 4 1 -0.39 0.22 -0.15 -0.11 0.03 -0.04 0.00 0.00 0.01 5 6 -0.05 0.22 0.06 0.15 -0.01 0.08 0.00 -0.00 0.00 6 6 0.07 -0.15 -0.02 -0.23 0.13 -0.08 -0.00 0.00 0.00 7 6 0.02 0.10 0.04 0.26 -0.01 0.13 0.00 0.00 0.00 8 6 -0.02 -0.20 -0.08 -0.13 0.02 -0.06 -0.00 -0.00 -0.00 9 6 -0.06 0.16 0.02 0.22 -0.13 0.07 -0.00 0.00 0.00 10 6 -0.01 -0.10 -0.04 -0.26 0.02 -0.13 -0.00 0.00 0.00 11 1 0.05 -0.10 0.00 0.31 0.12 0.19 0.00 -0.01 -0.00 12 1 0.19 -0.11 0.06 -0.16 0.30 0.01 0.00 0.00 0.00 13 1 0.08 0.26 0.13 -0.13 0.08 -0.04 0.00 -0.00 0.00 14 1 -0.08 0.10 -0.01 -0.31 -0.12 -0.21 -0.00 0.00 0.00 15 1 -0.21 0.15 -0.06 0.17 -0.33 -0.02 -0.00 -0.00 -0.00 16 1 -0.04 -0.24 -0.19 -0.00 -0.09 -0.09 0.00 -0.00 0.00 17 1 -0.06 -0.18 -0.05 -0.02 -0.06 -0.03 -0.29 0.10 0.10 18 1 0.00 0.15 0.07 0.01 0.05 0.02 0.16 -0.13 0.27 19 1 0.08 -0.07 -0.00 0.03 -0.02 0.01 0.46 0.66 -0.35 20 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 52 53 54 A A A Frequencies -- 3086.7596 3116.8350 3140.5526 Red. masses -- 1.0860 1.1019 1.0856 Frc consts -- 6.0966 6.3072 6.3088 IR Inten -- 7.2095 11.7386 1.6296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.07 -0.08 0.04 -0.03 0.01 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.02 -0.00 0.02 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.05 -0.06 4 1 -0.00 -0.00 -0.00 0.02 0.04 0.05 0.31 0.55 0.68 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 0.02 0.00 0.01 -0.04 -0.01 -0.00 0.02 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.06 -0.05 16 1 0.01 -0.00 0.01 -0.15 0.03 -0.11 -0.27 0.04 -0.20 17 1 0.55 -0.23 -0.17 0.63 -0.25 -0.22 -0.07 0.03 0.03 18 1 -0.34 0.21 -0.51 0.33 -0.23 0.54 -0.05 0.03 -0.08 19 1 0.23 0.34 -0.17 -0.02 0.01 -0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 17 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3161.6020 3164.5104 3168.2836 Red. masses -- 1.0861 1.0904 1.0884 Frc consts -- 6.3962 6.4334 6.4370 IR Inten -- 1.3426 6.6388 1.9999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 2 6 -0.01 0.00 -0.01 -0.06 0.01 -0.04 0.01 -0.00 0.01 3 6 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.01 4 1 -0.00 -0.00 -0.00 0.12 0.21 0.25 -0.04 -0.07 -0.08 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.03 0.03 0.03 0.00 0.00 0.00 0.03 0.03 0.03 7 6 0.01 -0.04 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 8 6 -0.03 0.01 -0.01 0.01 -0.00 0.00 0.03 -0.01 0.01 9 6 0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 10 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 11 1 -0.01 0.04 0.01 0.01 -0.04 -0.01 0.02 -0.09 -0.02 12 1 -0.20 -0.21 -0.17 0.10 0.10 0.09 0.38 0.39 0.32 13 1 0.39 -0.15 0.15 -0.14 0.05 -0.05 -0.37 0.14 -0.14 14 1 -0.15 0.52 0.10 0.03 -0.09 -0.02 -0.04 0.15 0.03 15 1 -0.34 -0.36 -0.31 -0.00 -0.00 -0.00 -0.35 -0.36 -0.31 16 1 0.16 -0.02 0.11 0.72 -0.11 0.51 -0.11 0.02 -0.08 17 1 0.02 -0.01 -0.01 0.09 -0.04 -0.03 -0.02 0.01 0.01 18 1 0.01 -0.01 0.02 0.05 -0.03 0.09 -0.01 0.01 -0.02 19 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 17 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 22 17 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 58 59 60 A A A Frequencies -- 3177.6174 3188.3883 3219.0144 Red. masses -- 1.0924 1.0967 1.0911 Frc consts -- 6.4985 6.5688 6.6613 IR Inten -- 16.5226 17.7214 4.4820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 1 0.01 0.02 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 7 6 0.02 -0.04 -0.01 -0.01 0.05 0.01 -0.00 0.00 0.00 8 6 -0.03 0.01 -0.01 -0.05 0.02 -0.02 -0.00 0.00 -0.00 9 6 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 10 6 -0.00 0.01 0.00 -0.00 0.01 0.00 0.02 -0.08 -0.01 11 1 0.02 -0.09 -0.02 0.02 -0.10 -0.02 -0.25 0.93 0.16 12 1 0.33 0.34 0.28 0.19 0.20 0.17 0.11 0.10 0.09 13 1 0.34 -0.13 0.13 0.58 -0.22 0.23 0.03 -0.01 0.01 14 1 -0.15 0.51 0.10 0.16 -0.57 -0.11 0.01 -0.02 -0.00 15 1 0.28 0.29 0.25 -0.16 -0.16 -0.14 -0.01 -0.01 -0.01 16 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 18 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.03 -0.02 0.04 19 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 21 17 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 17 and mass 34.96885 Atom 22 has atomic number 17 and mass 34.96885 Molecular mass: 200.01596 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1635.178564 4126.277845 4568.862340 X 0.999598 -0.027512 0.006878 Y 0.027113 0.998253 0.052494 Z -0.008311 -0.052286 0.998598 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05297 0.02099 0.01896 Rotational constants (GHZ): 1.10370 0.43738 0.39501 1 imaginary frequencies ignored. Zero-point vibrational energy 438005.6 (Joules/Mol) 104.68585 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 35.52 56.45 70.53 162.46 199.02 (Kelvin) 242.41 326.03 346.05 393.29 437.62 462.50 591.14 603.98 685.37 756.72 903.11 911.28 936.30 978.81 1012.03 1087.20 1166.29 1208.20 1224.29 1345.93 1356.10 1411.65 1431.71 1441.15 1464.32 1508.97 1521.29 1574.01 1603.87 1706.37 1738.03 1747.36 1845.07 1932.50 1965.45 2022.96 2095.22 2123.64 2141.62 2159.45 2200.10 2303.00 2330.62 2354.14 4343.63 4441.16 4484.43 4518.55 4548.84 4553.02 4558.45 4571.88 4587.38 4631.44 Zero-point correction= 0.166828 (Hartree/Particle) Thermal correction to Energy= 0.178977 Thermal correction to Enthalpy= 0.179921 Thermal correction to Gibbs Free Energy= 0.126069 Sum of electronic and zero-point Energies= -1307.359602 Sum of electronic and thermal Energies= -1307.347453 Sum of electronic and thermal Enthalpies= -1307.346509 Sum of electronic and thermal Free Energies= -1307.400361 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.310 43.944 113.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.784 Rotational 0.889 2.981 31.800 Vibrational 110.532 37.983 39.756 Vibration 1 0.593 1.985 6.216 Vibration 2 0.594 1.981 5.297 Vibration 3 0.595 1.978 4.857 Vibration 4 0.607 1.939 3.218 Vibration 5 0.614 1.915 2.827 Vibration 6 0.625 1.881 2.452 Vibration 7 0.650 1.800 1.906 Vibration 8 0.658 1.778 1.799 Vibration 9 0.676 1.722 1.575 Vibration 10 0.695 1.666 1.394 Vibration 11 0.707 1.632 1.303 Vibration 12 0.775 1.447 0.924 Vibration 13 0.782 1.427 0.893 Vibration 14 0.833 1.303 0.720 Vibration 15 0.881 1.193 0.596 Q Log10(Q) Ln(Q) Total Bot 0.102867D-57 -57.987723 -133.521666 Total V=0 0.559166D+19 18.747540 43.167807 Vib (Bot) 0.465495D-72 -72.332085 -166.550781 Vib (Bot) 1 0.838783D+01 0.923649 2.126782 Vib (Bot) 2 0.527412D+01 0.722150 1.662812 Vib (Bot) 3 0.421767D+01 0.625073 1.439283 Vib (Bot) 4 0.181276D+01 0.258340 0.594851 Vib (Bot) 5 0.147064D+01 0.167508 0.385701 Vib (Bot) 6 0.119669D+01 0.077982 0.179559 Vib (Bot) 7 0.870468D+00 -0.060247 -0.138724 Vib (Bot) 8 0.815059D+00 -0.088811 -0.204494 Vib (Bot) 9 0.705800D+00 -0.151318 -0.348423 Vib (Bot) 10 0.623777D+00 -0.204971 -0.471962 Vib (Bot) 11 0.584274D+00 -0.233383 -0.537385 Vib (Bot) 12 0.430328D+00 -0.366200 -0.843208 Vib (Bot) 13 0.418351D+00 -0.378460 -0.871435 Vib (Bot) 14 0.352191D+00 -0.453221 -1.043580 Vib (Bot) 15 0.305227D+00 -0.515378 -1.186701 Vib (V=0) 0.253034D+05 4.403178 10.138692 Vib (V=0) 1 0.890272D+01 0.949523 2.186357 Vib (V=0) 2 0.579777D+01 0.763261 1.757473 Vib (V=0) 3 0.474720D+01 0.676438 1.557556 Vib (V=0) 4 0.238045D+01 0.376659 0.867291 Vib (V=0) 5 0.205332D+01 0.312456 0.719457 Vib (V=0) 6 0.179695D+01 0.254535 0.586088 Vib (V=0) 7 0.150385D+01 0.177204 0.408028 Vib (V=0) 8 0.145620D+01 0.163222 0.375832 Vib (V=0) 9 0.136496D+01 0.135120 0.311124 Vib (V=0) 10 0.129944D+01 0.113755 0.261930 Vib (V=0) 11 0.126901D+01 0.103465 0.238237 Vib (V=0) 12 0.115968D+01 0.064339 0.148147 Vib (V=0) 13 0.115193D+01 0.061427 0.141442 Vib (V=0) 14 0.111159D+01 0.045944 0.105789 Vib (V=0) 15 0.108580D+01 0.035750 0.082318 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.111186D+09 8.046051 18.526717 Rotational 0.198752D+07 6.298311 14.502398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005859 0.000002330 0.000001626 2 6 0.000001940 -0.000007216 0.000006972 3 6 0.000000802 -0.000009819 -0.000010618 4 1 -0.000002089 0.000006131 0.000000355 5 6 -0.000003559 0.000008454 0.000001681 6 6 0.000001577 -0.000006148 0.000000169 7 6 0.000001271 -0.000000533 -0.000001046 8 6 0.000000385 0.000000508 0.000001006 9 6 -0.000001270 -0.000000348 -0.000000740 10 6 -0.000001570 0.000004685 0.000000135 11 1 -0.000000781 -0.000002299 -0.000001687 12 1 -0.000000284 0.000000880 -0.000000316 13 1 0.000000029 -0.000000064 -0.000000219 14 1 0.000000260 -0.000000538 -0.000000112 15 1 0.000000037 -0.000000041 -0.000000414 16 1 -0.000001967 0.000000648 -0.000002323 17 1 -0.000000780 0.000000180 0.000000037 18 1 0.000000794 0.000000108 0.000000048 19 1 -0.000001179 0.000000410 0.000000272 20 6 0.000004898 0.000003322 0.000005495 21 17 -0.000003188 -0.000000730 0.000000134 22 17 -0.000001184 0.000000079 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010618 RMS 0.000003156 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010284 RMS 0.000002282 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00767 0.00124 0.00257 0.00602 0.01447 Eigenvalues --- 0.01658 0.01694 0.01745 0.01832 0.02227 Eigenvalues --- 0.02311 0.02477 0.02520 0.02632 0.02756 Eigenvalues --- 0.02817 0.03054 0.04395 0.04511 0.06987 Eigenvalues --- 0.07433 0.07563 0.09738 0.10902 0.10959 Eigenvalues --- 0.11529 0.11922 0.12168 0.12393 0.12781 Eigenvalues --- 0.13307 0.14103 0.14616 0.15830 0.17579 Eigenvalues --- 0.17772 0.19423 0.19588 0.20181 0.22166 Eigenvalues --- 0.27159 0.30194 0.30892 0.32744 0.32997 Eigenvalues --- 0.33889 0.34611 0.35092 0.35337 0.35392 Eigenvalues --- 0.35554 0.35665 0.35786 0.37807 0.40900 Eigenvalues --- 0.42131 0.44976 0.45652 0.50241 0.54777 Eigenvectors required to have negative eigenvalues: R7 D11 D4 D12 D7 1 0.90817 -0.12906 0.12873 0.12691 0.12614 D1 D2 D8 D10 D13 1 0.12270 -0.10228 -0.09884 -0.09841 0.09625 Angle between quadratic step and forces= 77.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048067 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83389 -0.00000 0.00000 0.00000 0.00000 2.83389 R2 2.05942 0.00000 0.00000 0.00000 0.00000 2.05942 R3 2.05954 0.00000 0.00000 -0.00000 -0.00000 2.05954 R4 2.07035 -0.00000 0.00000 -0.00000 -0.00000 2.07035 R5 2.57684 -0.00001 0.00000 0.00001 0.00001 2.57685 R6 2.04826 0.00000 0.00000 -0.00000 -0.00000 2.04826 R7 4.32884 0.00000 0.00000 -0.00023 -0.00023 4.32861 R8 2.05165 -0.00000 0.00000 -0.00000 -0.00000 2.05165 R9 2.74802 -0.00000 0.00000 -0.00002 -0.00002 2.74799 R10 2.65968 -0.00000 0.00000 0.00001 0.00001 2.65969 R11 2.65866 -0.00000 0.00000 0.00001 0.00001 2.65867 R12 2.62040 0.00000 0.00000 -0.00000 -0.00000 2.62040 R13 2.04854 -0.00000 0.00000 -0.00000 -0.00000 2.04854 R14 2.62952 -0.00000 0.00000 -0.00000 -0.00000 2.62951 R15 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R16 2.63161 0.00000 0.00000 0.00000 0.00000 2.63161 R17 2.04730 -0.00000 0.00000 -0.00000 -0.00000 2.04730 R18 2.62138 -0.00000 0.00000 -0.00000 -0.00000 2.62138 R19 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R20 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R21 3.34480 -0.00000 0.00000 -0.00001 -0.00001 3.34479 R22 3.37341 -0.00000 0.00000 -0.00000 -0.00000 3.37341 A1 1.91583 0.00000 0.00000 0.00000 0.00000 1.91583 A2 1.96206 0.00000 0.00000 0.00001 0.00001 1.96207 A3 1.92964 -0.00000 0.00000 -0.00001 -0.00001 1.92963 A4 1.88605 0.00000 0.00000 -0.00001 -0.00001 1.88604 A5 1.88196 -0.00000 0.00000 -0.00000 -0.00000 1.88196 A6 1.88598 0.00000 0.00000 0.00001 0.00001 1.88599 A7 2.24400 -0.00001 0.00000 -0.00003 -0.00003 2.24397 A8 2.00502 0.00000 0.00000 -0.00001 -0.00001 2.00501 A9 1.72399 0.00000 0.00000 0.00003 0.00003 1.72401 A10 2.01414 0.00001 0.00000 0.00002 0.00002 2.01416 A11 1.63237 -0.00000 0.00000 0.00001 0.00001 1.63239 A12 1.52596 -0.00000 0.00000 0.00005 0.00005 1.52601 A13 2.01173 0.00000 0.00000 -0.00003 -0.00003 2.01170 A14 2.28072 -0.00001 0.00000 0.00005 0.00005 2.28077 A15 1.98692 0.00000 0.00000 -0.00003 -0.00003 1.98689 A16 2.05395 0.00000 0.00000 -0.00002 -0.00002 2.05393 A17 2.17444 -0.00000 0.00000 0.00004 0.00004 2.17447 A18 2.05464 0.00000 0.00000 -0.00002 -0.00002 2.05462 A19 2.11807 -0.00000 0.00000 0.00001 0.00001 2.11808 A20 2.07602 0.00000 0.00000 -0.00001 -0.00001 2.07602 A21 2.08907 0.00000 0.00000 -0.00000 -0.00000 2.08907 A22 2.09431 0.00000 0.00000 -0.00000 -0.00000 2.09431 A23 2.09154 -0.00000 0.00000 -0.00000 -0.00000 2.09154 A24 2.09732 -0.00000 0.00000 0.00000 0.00000 2.09732 A25 2.08737 -0.00000 0.00000 -0.00001 -0.00001 2.08736 A26 2.09848 0.00000 0.00000 0.00000 0.00000 2.09848 A27 2.09730 0.00000 0.00000 0.00000 0.00000 2.09730 A28 2.10339 -0.00000 0.00000 0.00001 0.00001 2.10340 A29 2.09309 -0.00000 0.00000 -0.00000 -0.00000 2.09309 A30 2.08667 0.00000 0.00000 -0.00000 -0.00000 2.08667 A31 2.10838 -0.00000 0.00000 0.00000 0.00000 2.10838 A32 2.09621 -0.00000 0.00000 0.00001 0.00001 2.09623 A33 2.07807 0.00000 0.00000 -0.00002 -0.00002 2.07806 A34 1.93114 0.00000 0.00000 0.00003 0.00003 1.93117 A35 1.90708 0.00000 0.00000 0.00005 0.00005 1.90713 A36 1.89161 -0.00000 0.00000 0.00001 0.00001 1.89162 D1 -2.79391 0.00000 0.00000 -0.00034 -0.00034 -2.79425 D2 0.57349 0.00000 0.00000 -0.00025 -0.00025 0.57324 D3 -1.01892 -0.00000 0.00000 -0.00031 -0.00031 -1.01923 D4 -0.69410 0.00000 0.00000 -0.00035 -0.00035 -0.69445 D5 2.67329 0.00000 0.00000 -0.00025 -0.00025 2.67304 D6 1.08088 0.00000 0.00000 -0.00032 -0.00032 1.08057 D7 1.41523 0.00000 0.00000 -0.00034 -0.00034 1.41489 D8 -1.50057 0.00000 0.00000 -0.00024 -0.00024 -1.50081 D9 -3.09297 -0.00000 0.00000 -0.00030 -0.00030 -3.09328 D10 -3.09647 -0.00000 0.00000 -0.00000 -0.00000 -3.09647 D11 0.14606 0.00000 0.00000 0.00014 0.00014 0.14620 D12 -0.18166 -0.00000 0.00000 -0.00010 -0.00010 -0.18176 D13 3.06087 0.00000 0.00000 0.00003 0.00003 3.06091 D14 1.36870 -0.00000 0.00000 -0.00004 -0.00004 1.36866 D15 -1.67195 0.00000 0.00000 0.00009 0.00009 -1.67186 D16 -1.31388 0.00000 0.00000 0.00013 0.00013 -1.31375 D17 2.88792 0.00000 0.00000 0.00006 0.00006 2.88799 D18 0.95350 -0.00000 0.00000 0.00011 0.00011 0.95361 D19 -1.12789 -0.00001 0.00000 0.00005 0.00005 -1.12784 D20 2.96595 0.00000 0.00000 0.00013 0.00013 2.96609 D21 0.88457 -0.00000 0.00000 0.00007 0.00007 0.88464 D22 2.71858 0.00000 0.00000 0.00057 0.00057 2.71915 D23 -0.44289 0.00000 0.00000 0.00052 0.00052 -0.44237 D24 -0.32321 0.00001 0.00000 0.00071 0.00071 -0.32250 D25 2.79850 0.00000 0.00000 0.00066 0.00066 2.79915 D26 -3.13774 -0.00000 0.00000 -0.00003 -0.00003 -3.13777 D27 -0.00296 -0.00000 0.00000 -0.00005 -0.00005 -0.00301 D28 0.02235 0.00000 0.00000 0.00001 0.00001 0.02236 D29 -3.12606 0.00000 0.00000 -0.00000 -0.00000 -3.12606 D30 -3.13565 0.00000 0.00000 0.00002 0.00002 -3.13563 D31 -0.02893 -0.00000 0.00000 -0.00002 -0.00002 -0.02895 D32 -0.01395 -0.00000 0.00000 -0.00003 -0.00003 -0.01398 D33 3.09277 -0.00000 0.00000 -0.00007 -0.00007 3.09270 D34 -0.01434 -0.00000 0.00000 0.00001 0.00001 -0.01433 D35 3.13231 -0.00000 0.00000 0.00000 0.00000 3.13232 D36 3.13412 0.00000 0.00000 0.00003 0.00003 3.13415 D37 -0.00242 0.00000 0.00000 0.00002 0.00002 -0.00240 D38 -0.00260 -0.00000 0.00000 -0.00002 -0.00002 -0.00261 D39 -3.13431 0.00000 0.00000 -0.00001 -0.00001 -3.13432 D40 3.13392 -0.00000 0.00000 -0.00001 -0.00001 3.13391 D41 0.00220 0.00000 0.00000 -0.00000 -0.00000 0.00220 D42 0.01086 0.00000 0.00000 -0.00000 -0.00000 0.01086 D43 -3.12291 0.00000 0.00000 0.00000 0.00000 -3.12291 D44 -3.14060 -0.00000 0.00000 -0.00001 -0.00001 -3.14061 D45 0.00881 0.00000 0.00000 -0.00000 -0.00000 0.00881 D46 -0.00234 0.00000 0.00000 0.00003 0.00003 -0.00231 D47 -3.10941 0.00000 0.00000 0.00006 0.00006 -3.10935 D48 3.13147 0.00000 0.00000 0.00002 0.00002 3.13149 D49 0.02439 0.00000 0.00000 0.00006 0.00006 0.02445 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001677 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-4.171676D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4996 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3636 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0839 -DE/DX = 0.0 ! ! R7 R(2,20) 2.2907 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0857 -DE/DX = 0.0 ! ! R9 R(3,5) 1.4542 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4074 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4069 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3867 -DE/DX = 0.0 ! ! R13 R(6,15) 1.084 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3915 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0834 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3926 -DE/DX = 0.0 ! ! R17 R(8,13) 1.0834 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3872 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0836 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0798 -DE/DX = 0.0 ! ! R21 R(20,21) 1.77 -DE/DX = 0.0 ! ! R22 R(20,22) 1.7851 -DE/DX = 0.0 ! ! A1 A(2,1,17) 109.769 -DE/DX = 0.0 ! ! A2 A(2,1,18) 112.4176 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.5602 -DE/DX = 0.0 ! ! A4 A(17,1,18) 108.0627 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.8282 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.0586 -DE/DX = 0.0 ! ! A7 A(1,2,3) 128.5717 -DE/DX = 0.0 ! ! A8 A(1,2,16) 114.8792 -DE/DX = 0.0 ! ! A9 A(1,2,20) 98.7771 -DE/DX = 0.0 ! ! A10 A(3,2,16) 115.4016 -DE/DX = 0.0 ! ! A11 A(3,2,20) 93.528 -DE/DX = 0.0 ! ! A12 A(16,2,20) 87.4311 -DE/DX = 0.0 ! ! A13 A(2,3,4) 115.2635 -DE/DX = 0.0 ! ! A14 A(2,3,5) 130.6754 -DE/DX = 0.0 ! ! A15 A(4,3,5) 113.8422 -DE/DX = 0.0 ! ! A16 A(3,5,6) 117.6825 -DE/DX = 0.0 ! ! A17 A(3,5,10) 124.5861 -DE/DX = 0.0 ! ! A18 A(6,5,10) 117.7221 -DE/DX = 0.0 ! ! A19 A(5,6,7) 121.3565 -DE/DX = 0.0 ! ! A20 A(5,6,15) 118.9474 -DE/DX = 0.0 ! ! A21 A(7,6,15) 119.6949 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.9953 -DE/DX = 0.0 ! ! A23 A(6,7,14) 119.8366 -DE/DX = 0.0 ! ! A24 A(8,7,14) 120.1675 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.5972 -DE/DX = 0.0 ! ! A26 A(7,8,13) 120.2341 -DE/DX = 0.0 ! ! A27 A(9,8,13) 120.1662 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.5156 -DE/DX = 0.0 ! ! A29 A(8,9,12) 119.9255 -DE/DX = 0.0 ! ! A30 A(10,9,12) 119.5575 -DE/DX = 0.0 ! ! A31 A(5,10,9) 120.8013 -DE/DX = 0.0 ! ! A32 A(5,10,11) 120.1042 -DE/DX = 0.0 ! ! A33 A(9,10,11) 119.0648 -DE/DX = 0.0 ! ! A34 A(2,20,21) 110.6464 -DE/DX = 0.0 ! ! A35 A(2,20,22) 109.2677 -DE/DX = 0.0 ! ! A36 A(21,20,22) 108.381 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -160.079 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 32.8583 -DE/DX = 0.0 ! ! D3 D(17,1,2,20) -58.3799 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) -39.7691 -DE/DX = 0.0 ! ! D5 D(18,1,2,16) 153.1683 -DE/DX = 0.0 ! ! D6 D(18,1,2,20) 61.93 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 81.0865 -DE/DX = 0.0 ! ! D8 D(19,1,2,16) -85.9761 -DE/DX = 0.0 ! ! D9 D(19,1,2,20) -177.2144 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -177.4145 -DE/DX = 0.0 ! ! D11 D(1,2,3,5) 8.3689 -DE/DX = 0.0 ! ! D12 D(16,2,3,4) -10.4083 -DE/DX = 0.0 ! ! D13 D(16,2,3,5) 175.3751 -DE/DX = 0.0 ! ! D14 D(20,2,3,4) 78.4208 -DE/DX = 0.0 ! ! D15 D(20,2,3,5) -95.7959 -DE/DX = 0.0 ! ! D16 D(1,2,20,21) -75.2798 -DE/DX = 0.0 ! ! D17 D(1,2,20,22) 165.4658 -DE/DX = 0.0 ! ! D18 D(3,2,20,21) 54.6313 -DE/DX = 0.0 ! ! D19 D(3,2,20,22) -64.6231 -DE/DX = 0.0 ! ! D20 D(16,2,20,21) 169.9365 -DE/DX = 0.0 ! ! D21 D(16,2,20,22) 50.6821 -DE/DX = 0.0 ! ! D22 D(2,3,5,6) 155.7634 -DE/DX = 0.0 ! ! D23 D(2,3,5,10) -25.3759 -DE/DX = 0.0 ! ! D24 D(4,3,5,6) -18.5186 -DE/DX = 0.0 ! ! D25 D(4,3,5,10) 160.342 -DE/DX = 0.0 ! ! D26 D(3,5,6,7) -179.7793 -DE/DX = 0.0 ! ! D27 D(3,5,6,15) -0.1696 -DE/DX = 0.0 ! ! D28 D(10,5,6,7) 1.2804 -DE/DX = 0.0 ! ! D29 D(10,5,6,15) -179.11 -DE/DX = 0.0 ! ! D30 D(3,5,10,9) -179.6596 -DE/DX = 0.0 ! ! D31 D(3,5,10,11) -1.6576 -DE/DX = 0.0 ! ! D32 D(6,5,10,9) -0.7994 -DE/DX = 0.0 ! ! D33 D(6,5,10,11) 177.2027 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -0.8216 -DE/DX = 0.0 ! ! D35 D(5,6,7,14) 179.4683 -DE/DX = 0.0 ! ! D36 D(15,6,7,8) 179.5717 -DE/DX = 0.0 ! ! D37 D(15,6,7,14) -0.1385 -DE/DX = 0.0 ! ! D38 D(6,7,8,9) -0.1487 -DE/DX = 0.0 ! ! D39 D(6,7,8,13) -179.5829 -DE/DX = 0.0 ! ! D40 D(14,7,8,9) 179.5604 -DE/DX = 0.0 ! ! D41 D(14,7,8,13) 0.1263 -DE/DX = 0.0 ! ! D42 D(7,8,9,10) 0.6222 -DE/DX = 0.0 ! ! D43 D(7,8,9,12) -178.9298 -DE/DX = 0.0 ! ! D44 D(13,8,9,10) -179.9433 -DE/DX = 0.0 ! ! D45 D(13,8,9,12) 0.5048 -DE/DX = 0.0 ! ! D46 D(8,9,10,5) -0.1338 -DE/DX = 0.0 ! ! D47 D(8,9,10,11) -178.1563 -DE/DX = 0.0 ! ! D48 D(12,9,10,5) 179.4198 -DE/DX = 0.0 ! ! D49 D(12,9,10,11) 1.3973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107663D+01 0.273653D+01 0.912809D+01 x 0.855812D+00 0.217526D+01 0.725587D+01 y -0.552395D+00 -0.140405D+01 -0.468340D+01 z -0.348696D+00 -0.886296D+00 -0.295637D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.170773D+03 0.253059D+02 0.281566D+02 aniso 0.950477D+02 0.140846D+02 0.156712D+02 xx 0.228333D+03 0.338354D+02 0.376470D+02 yx -0.291348D+01 -0.431734D+00 -0.480369D+00 yy 0.129748D+03 0.192267D+02 0.213926D+02 zx -0.160076D+02 -0.237208D+01 -0.263930D+01 zy 0.105746D+02 0.156699D+01 0.174351D+01 zz 0.154237D+03 0.228556D+02 0.254303D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03861006 -0.38860279 -0.11820985 6 2.09256194 1.50275686 -0.60294489 6 4.42783610 1.65061637 0.47629142 1 5.56908594 3.24739932 -0.12128523 6 5.74198602 -0.09035081 2.14770760 6 8.39929198 0.01126730 2.19574815 6 9.79749946 -1.58820422 3.72976344 6 8.57386707 -3.31745734 5.28756850 6 5.94443709 -3.42410490 5.29773760 6 4.54198788 -1.83878281 3.75128041 1 2.50473614 -1.91917919 3.83602827 1 4.98037750 -4.74412849 6.53103544 1 9.65866138 -4.56180937 6.49845053 1 11.84201521 -1.48106108 3.71796224 1 9.36165558 1.36396065 0.99550447 1 1.51069762 3.15286772 -1.66781092 1 -1.28075626 -0.40473160 -1.69941499 1 0.77052541 -2.29862250 0.12226188 1 -1.02255165 0.11156374 1.58770004 6 3.61754217 -0.11548759 -4.31705470 17 5.44290981 -2.85961384 -3.74653345 17 5.58791805 2.18212244 -5.80652188 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.107663D+01 0.273653D+01 0.912809D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.107663D+01 0.273653D+01 0.912809D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.170773D+03 0.253059D+02 0.281566D+02 aniso 0.950477D+02 0.140846D+02 0.156712D+02 xx 0.163097D+03 0.241685D+02 0.268910D+02 yx -0.982708D+01 -0.145622D+01 -0.162027D+01 yy 0.140480D+03 0.208170D+02 0.231620D+02 zx 0.219537D+02 0.325320D+01 0.361967D+01 zy -0.349816D+02 -0.518373D+01 -0.576768D+01 zz 0.208742D+03 0.309323D+02 0.344168D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H10Cl2\ESSELMAN\22-A ug-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C10H10Cl2\\0,1\C,0.0243067896,0.2031384235,-0.06900804 08\C,0.080223131,-0.1322611705,1.3915635184\C,1.1560540775,-0.10726780 09,2.2290512902\H,0.9600626771,-0.4359334556,3.2450633316\C,2.50644392 06,0.3912523246,2.0226894792\C,3.2451285312,0.7683256936,3.1598161283\ 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IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 1 hours 47 minutes 37.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 46.1 seconds. File lengths (MBytes): RWF= 324 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Fri Aug 22 12:55:37 2025.