Entering Gaussian System, Link 0=g09 Input=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.com Output=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.log Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/tmp/pbs.1149541.cx1/Gau-18362.inp" -scrdir="/tmp/pbs.1149541.cx1/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18363. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 29-Jan-2018 ****************************************** %chk=/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1 _opt_b3lyp_6311gdp_gd3bj_SMD.chk %nprocshared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- # opt b3lyp/6-311g(d,p) scrf=(smd,solvent=generic) int=ultrafine empir icaldispersion=gd3bj ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32203,71=1,72=-2,74=-5,75=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=-2,74=-5,75=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.37815 0.3109 -0.00407 C -0.35658 -1.44989 0.40969 H 0.60478 -1.68865 0.8676 H -1.15519 -1.66719 1.12096 H -0.49871 -2.04426 -0.49412 C -2.05522 0.74197 -0.55892 H -2.76418 0.60723 0.25913 H -2.07526 1.78409 -0.88064 H -2.34595 0.10616 -1.39646 C 0.72667 0.61706 -1.40265 H 1.00445 1.67012 -1.44279 H 1.63224 0.02593 -1.29309 H 0.20391 0.33264 -2.31819 C -0.02771 1.28046 1.48771 H 0.89336 0.87726 1.90586 H -0.84382 1.05286 2.18373 C 0.10209 2.79038 1.24901 H -0.85245 3.20449 0.90605 H 0.84634 2.97591 0.474 C 0.54986 3.50021 2.5276 H 1.52618 3.12579 2.84338 H 0.64163 4.57482 2.35851 H -0.15845 3.34355 3.34661 N 2.90988 0.93843 0.72998 O 2.91314 3.04198 -0.52467 O 2.36895 -0.99806 2.12207 S 3.80545 1.97262 -0.11916 S 3.40267 -0.49551 1.23057 O 5.12 2.25869 0.39298 O 4.79944 -0.67663 1.52719 F 4.06341 1.12103 -1.51039 F 3.14715 -1.40426 -0.14959 Add virtual bond connecting atoms N24 and H15 Dist= 4.41D+00. Add virtual bond connecting atoms O25 and H19 Dist= 4.34D+00. Add virtual bond connecting atoms O26 and H3 Dist= 4.29D+00. Add virtual bond connecting atoms O26 and H15 Dist= 4.53D+00. Add virtual bond connecting atoms F32 and H12 Dist= 4.49D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8089 estimate D2E/DX2 ! ! R2 R(1,6) 1.8183 estimate D2E/DX2 ! ! R3 R(1,10) 1.8084 estimate D2E/DX2 ! ! R4 R(1,14) 1.8134 estimate D2E/DX2 ! ! R5 R(2,3) 1.0913 estimate D2E/DX2 ! ! R6 R(2,4) 1.0913 estimate D2E/DX2 ! ! R7 R(2,5) 1.091 estimate D2E/DX2 ! ! R8 R(3,26) 2.2722 estimate D2E/DX2 ! ! R9 R(6,7) 1.0909 estimate D2E/DX2 ! ! R10 R(6,8) 1.0908 estimate D2E/DX2 ! ! R11 R(6,9) 1.091 estimate D2E/DX2 ! ! R12 R(10,11) 1.0898 estimate D2E/DX2 ! ! R13 R(10,12) 1.087 estimate D2E/DX2 ! ! R14 R(10,13) 1.092 estimate D2E/DX2 ! ! R15 R(12,32) 2.3765 estimate D2E/DX2 ! ! R16 R(14,15) 1.0889 estimate D2E/DX2 ! ! R17 R(14,16) 1.0965 estimate D2E/DX2 ! ! R18 R(14,17) 1.5342 estimate D2E/DX2 ! ! R19 R(15,24) 2.3351 estimate D2E/DX2 ! ! R20 R(15,26) 2.396 estimate D2E/DX2 ! ! R21 R(17,18) 1.0956 estimate D2E/DX2 ! ! R22 R(17,19) 1.0904 estimate D2E/DX2 ! ! R23 R(17,20) 1.5294 estimate D2E/DX2 ! ! R24 R(19,25) 2.2964 estimate D2E/DX2 ! ! R25 R(20,21) 1.0923 estimate D2E/DX2 ! ! R26 R(20,22) 1.0917 estimate D2E/DX2 ! ! R27 R(20,23) 1.0941 estimate D2E/DX2 ! ! R28 R(24,27) 1.6102 estimate D2E/DX2 ! ! R29 R(24,28) 1.5968 estimate D2E/DX2 ! ! R30 R(25,27) 1.4506 estimate D2E/DX2 ! ! R31 R(26,28) 1.4546 estimate D2E/DX2 ! ! R32 R(27,29) 1.4395 estimate D2E/DX2 ! ! R33 R(27,31) 1.6515 estimate D2E/DX2 ! ! R34 R(28,30) 1.4394 estimate D2E/DX2 ! ! R35 R(28,32) 1.6721 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.1539 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.5365 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.268 estimate D2E/DX2 ! ! A4 A(6,1,10) 106.6992 estimate D2E/DX2 ! ! A5 A(6,1,14) 107.6089 estimate D2E/DX2 ! ! A6 A(10,1,14) 115.3178 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.6301 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.5231 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.8317 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.1245 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.0707 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.6403 estimate D2E/DX2 ! ! A13 A(2,3,26) 148.1188 estimate D2E/DX2 ! ! A14 A(1,6,7) 109.9568 estimate D2E/DX2 ! ! A15 A(1,6,8) 109.4769 estimate D2E/DX2 ! ! A16 A(1,6,9) 109.9917 estimate D2E/DX2 ! ! A17 A(7,6,8) 109.1007 estimate D2E/DX2 ! ! A18 A(7,6,9) 109.3004 estimate D2E/DX2 ! ! A19 A(8,6,9) 108.9928 estimate D2E/DX2 ! ! A20 A(1,10,11) 110.3521 estimate D2E/DX2 ! ! A21 A(1,10,12) 109.8134 estimate D2E/DX2 ! ! A22 A(1,10,13) 108.1712 estimate D2E/DX2 ! ! A23 A(11,10,12) 108.4722 estimate D2E/DX2 ! ! A24 A(11,10,13) 110.0485 estimate D2E/DX2 ! ! A25 A(12,10,13) 109.981 estimate D2E/DX2 ! ! A26 A(10,12,32) 155.0717 estimate D2E/DX2 ! ! A27 A(1,14,15) 106.3431 estimate D2E/DX2 ! ! A28 A(1,14,16) 105.5085 estimate D2E/DX2 ! ! A29 A(1,14,17) 114.4931 estimate D2E/DX2 ! ! A30 A(15,14,16) 107.9955 estimate D2E/DX2 ! ! A31 A(15,14,17) 110.6465 estimate D2E/DX2 ! ! A32 A(16,14,17) 111.4705 estimate D2E/DX2 ! ! A33 A(14,15,24) 121.8274 estimate D2E/DX2 ! ! A34 A(14,15,26) 147.7109 estimate D2E/DX2 ! ! A35 A(24,15,26) 62.2327 estimate D2E/DX2 ! ! A36 A(14,17,18) 110.304 estimate D2E/DX2 ! ! A37 A(14,17,19) 109.6201 estimate D2E/DX2 ! ! A38 A(14,17,20) 110.5777 estimate D2E/DX2 ! ! A39 A(18,17,19) 107.9314 estimate D2E/DX2 ! ! A40 A(18,17,20) 109.9601 estimate D2E/DX2 ! ! A41 A(19,17,20) 108.3846 estimate D2E/DX2 ! ! A42 A(17,19,25) 158.1722 estimate D2E/DX2 ! ! A43 A(17,20,21) 110.138 estimate D2E/DX2 ! ! A44 A(17,20,22) 110.6081 estimate D2E/DX2 ! ! A45 A(17,20,23) 111.7039 estimate D2E/DX2 ! ! A46 A(21,20,22) 107.8821 estimate D2E/DX2 ! ! A47 A(21,20,23) 108.25 estimate D2E/DX2 ! ! A48 A(22,20,23) 108.1386 estimate D2E/DX2 ! ! A49 A(15,24,27) 139.7024 estimate D2E/DX2 ! ! A50 A(15,24,28) 94.8827 estimate D2E/DX2 ! ! A51 A(27,24,28) 124.7834 estimate D2E/DX2 ! ! A52 A(19,25,27) 114.2586 estimate D2E/DX2 ! ! A53 A(3,26,15) 73.1365 estimate D2E/DX2 ! ! A54 A(3,26,28) 108.5658 estimate D2E/DX2 ! ! A55 A(15,26,28) 96.4277 estimate D2E/DX2 ! ! A56 A(24,27,25) 106.1874 estimate D2E/DX2 ! ! A57 A(24,27,29) 116.6116 estimate D2E/DX2 ! ! A58 A(24,27,31) 101.5336 estimate D2E/DX2 ! ! A59 A(25,27,29) 120.9773 estimate D2E/DX2 ! ! A60 A(25,27,31) 103.9293 estimate D2E/DX2 ! ! A61 A(29,27,31) 105.0431 estimate D2E/DX2 ! ! A62 A(24,28,26) 106.4438 estimate D2E/DX2 ! ! A63 A(24,28,30) 118.4959 estimate D2E/DX2 ! ! A64 A(24,28,32) 100.4938 estimate D2E/DX2 ! ! A65 A(26,28,30) 121.3222 estimate D2E/DX2 ! ! A66 A(26,28,32) 102.0939 estimate D2E/DX2 ! ! A67 A(30,28,32) 104.4775 estimate D2E/DX2 ! ! A68 A(12,32,28) 99.6425 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -172.5801 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -53.4784 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 66.9842 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 71.4932 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -169.4051 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -48.9425 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -55.716 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 63.3858 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -176.1516 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 64.0844 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -176.0684 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -56.3325 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -178.1544 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -58.3073 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 61.4287 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -53.847 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 66.0001 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -174.2639 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -159.878 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -40.3497 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 79.6854 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 83.275 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -157.1968 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -37.1617 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -36.1524 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 83.3758 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -156.5891 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 52.5187 estimate D2E/DX2 ! ! D29 D(2,1,14,16) -62.0311 estimate D2E/DX2 ! ! D30 D(2,1,14,17) 175.0241 estimate D2E/DX2 ! ! D31 D(6,1,14,15) 169.7274 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 55.1776 estimate D2E/DX2 ! ! D33 D(6,1,14,17) -67.7672 estimate D2E/DX2 ! ! D34 D(10,1,14,15) -71.3481 estimate D2E/DX2 ! ! D35 D(10,1,14,16) 174.1021 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 51.1573 estimate D2E/DX2 ! ! D37 D(1,2,3,26) 30.4235 estimate D2E/DX2 ! ! D38 D(4,2,3,26) -88.9281 estimate D2E/DX2 ! ! D39 D(5,2,3,26) 150.7111 estimate D2E/DX2 ! ! D40 D(2,3,26,15) -1.387 estimate D2E/DX2 ! ! D41 D(2,3,26,28) -92.6241 estimate D2E/DX2 ! ! D42 D(1,10,12,32) -8.7237 estimate D2E/DX2 ! ! D43 D(11,10,12,32) 111.9474 estimate D2E/DX2 ! ! D44 D(13,10,12,32) -127.6517 estimate D2E/DX2 ! ! D45 D(10,12,32,28) -55.2346 estimate D2E/DX2 ! ! D46 D(1,14,15,24) 62.0797 estimate D2E/DX2 ! ! D47 D(1,14,15,26) -25.386 estimate D2E/DX2 ! ! D48 D(16,14,15,24) 174.9239 estimate D2E/DX2 ! ! D49 D(16,14,15,26) 87.4581 estimate D2E/DX2 ! ! D50 D(17,14,15,24) -62.823 estimate D2E/DX2 ! ! D51 D(17,14,15,26) -150.2888 estimate D2E/DX2 ! ! D52 D(1,14,17,18) 64.482 estimate D2E/DX2 ! ! D53 D(1,14,17,19) -54.2299 estimate D2E/DX2 ! ! D54 D(1,14,17,20) -173.6683 estimate D2E/DX2 ! ! D55 D(15,14,17,18) -175.3789 estimate D2E/DX2 ! ! D56 D(15,14,17,19) 65.9092 estimate D2E/DX2 ! ! D57 D(15,14,17,20) -53.5292 estimate D2E/DX2 ! ! D58 D(16,14,17,18) -55.1824 estimate D2E/DX2 ! ! D59 D(16,14,17,19) -173.8943 estimate D2E/DX2 ! ! D60 D(16,14,17,20) 66.6673 estimate D2E/DX2 ! ! D61 D(14,15,24,27) 47.3798 estimate D2E/DX2 ! ! D62 D(14,15,24,28) -142.2162 estimate D2E/DX2 ! ! D63 D(26,15,24,27) -169.7139 estimate D2E/DX2 ! ! D64 D(26,15,24,28) 0.6901 estimate D2E/DX2 ! ! D65 D(14,15,26,3) -1.8481 estimate D2E/DX2 ! ! D66 D(14,15,26,28) 105.6488 estimate D2E/DX2 ! ! D67 D(24,15,26,3) -108.2565 estimate D2E/DX2 ! ! D68 D(24,15,26,28) -0.7596 estimate D2E/DX2 ! ! D69 D(14,17,19,25) -66.5128 estimate D2E/DX2 ! ! D70 D(18,17,19,25) 173.3181 estimate D2E/DX2 ! ! D71 D(20,17,19,25) 54.2636 estimate D2E/DX2 ! ! D72 D(14,17,20,21) 60.8808 estimate D2E/DX2 ! ! D73 D(14,17,20,22) -179.9555 estimate D2E/DX2 ! ! D74 D(14,17,20,23) -59.448 estimate D2E/DX2 ! ! D75 D(18,17,20,21) -177.0673 estimate D2E/DX2 ! ! D76 D(18,17,20,22) -57.9036 estimate D2E/DX2 ! ! D77 D(18,17,20,23) 62.6039 estimate D2E/DX2 ! ! D78 D(19,17,20,21) -59.3002 estimate D2E/DX2 ! ! D79 D(19,17,20,22) 59.8634 estimate D2E/DX2 ! ! D80 D(19,17,20,23) -179.6291 estimate D2E/DX2 ! ! D81 D(17,19,25,27) 32.575 estimate D2E/DX2 ! ! D82 D(15,24,27,25) -19.9759 estimate D2E/DX2 ! ! D83 D(15,24,27,29) 118.1736 estimate D2E/DX2 ! ! D84 D(15,24,27,31) -128.3407 estimate D2E/DX2 ! ! D85 D(28,24,27,25) 171.6915 estimate D2E/DX2 ! ! D86 D(28,24,27,29) -50.159 estimate D2E/DX2 ! ! D87 D(28,24,27,31) 63.3268 estimate D2E/DX2 ! ! D88 D(15,24,28,26) -1.0488 estimate D2E/DX2 ! ! D89 D(15,24,28,30) -142.032 estimate D2E/DX2 ! ! D90 D(15,24,28,32) 105.0226 estimate D2E/DX2 ! ! D91 D(27,24,28,26) 171.4082 estimate D2E/DX2 ! ! D92 D(27,24,28,30) 30.425 estimate D2E/DX2 ! ! D93 D(27,24,28,32) -82.5204 estimate D2E/DX2 ! ! D94 D(19,25,27,24) 9.7337 estimate D2E/DX2 ! ! D95 D(19,25,27,29) -126.1799 estimate D2E/DX2 ! ! D96 D(19,25,27,31) 116.3823 estimate D2E/DX2 ! ! D97 D(3,26,28,24) 75.3537 estimate D2E/DX2 ! ! D98 D(3,26,28,30) -145.0126 estimate D2E/DX2 ! ! D99 D(3,26,28,32) -29.565 estimate D2E/DX2 ! ! D100 D(15,26,28,24) 1.0249 estimate D2E/DX2 ! ! D101 D(15,26,28,30) 140.6585 estimate D2E/DX2 ! ! D102 D(15,26,28,32) -103.8938 estimate D2E/DX2 ! ! D103 D(24,28,32,12) -18.6443 estimate D2E/DX2 ! ! D104 D(26,28,32,12) 90.8743 estimate D2E/DX2 ! ! D105 D(30,28,32,12) -141.9393 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 192 maximum allowed number of steps= 192. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.378151 0.310898 -0.004070 2 6 0 -0.356575 -1.449890 0.409687 3 1 0 0.604784 -1.688647 0.867602 4 1 0 -1.155186 -1.667192 1.120961 5 1 0 -0.498709 -2.044263 -0.494122 6 6 0 -2.055217 0.741968 -0.558921 7 1 0 -2.764184 0.607229 0.259133 8 1 0 -2.075258 1.784095 -0.880643 9 1 0 -2.345951 0.106157 -1.396458 10 6 0 0.726666 0.617056 -1.402649 11 1 0 1.004448 1.670123 -1.442789 12 1 0 1.632241 0.025934 -1.293087 13 1 0 0.203907 0.332644 -2.318193 14 6 0 -0.027712 1.280462 1.487706 15 1 0 0.893359 0.877257 1.905864 16 1 0 -0.843824 1.052864 2.183728 17 6 0 0.102087 2.790385 1.249009 18 1 0 -0.852452 3.204490 0.906048 19 1 0 0.846337 2.975906 0.473996 20 6 0 0.549863 3.500211 2.527596 21 1 0 1.526184 3.125793 2.843375 22 1 0 0.641630 4.574823 2.358505 23 1 0 -0.158445 3.343546 3.346609 24 7 0 2.909879 0.938430 0.729980 25 8 0 2.913142 3.041979 -0.524667 26 8 0 2.368949 -0.998055 2.122070 27 16 0 3.805446 1.972620 -0.119156 28 16 0 3.402668 -0.495514 1.230570 29 8 0 5.119998 2.258689 0.392978 30 8 0 4.799441 -0.676634 1.527188 31 9 0 4.063407 1.121033 -1.510395 32 9 0 3.147149 -1.404257 -0.149588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.808877 0.000000 3 H 2.392520 1.091285 0.000000 4 H 2.404645 1.091288 1.778242 0.000000 5 H 2.408624 1.091033 1.788422 1.783715 0.000000 6 C 1.818305 2.937316 3.875366 3.071825 3.192178 7 H 2.418727 3.170329 4.122042 2.916267 3.567938 8 H 2.412232 3.882973 4.722174 4.094427 4.158273 9 H 2.419277 3.105005 4.129664 3.301528 2.975033 10 C 1.808418 2.954698 3.238080 3.889443 3.067505 11 H 2.414329 3.875375 4.096215 4.730170 4.117780 12 H 2.405087 3.005476 2.943473 4.057592 3.076525 13 H 2.386300 3.306493 3.794155 4.204076 3.077433 14 C 1.813355 2.953828 3.098417 3.177163 3.899138 15 H 2.363334 3.035868 2.783007 3.359588 4.029028 16 H 2.356655 3.106189 3.368462 2.936856 4.108793 17 C 2.819342 4.346811 4.523262 4.633263 5.174291 18 H 3.070204 4.706965 5.105664 4.885808 5.443805 19 H 2.971563 4.586808 4.687358 5.097354 5.286634 20 C 4.176393 5.459915 5.448196 5.620309 6.400896 21 H 4.433742 5.514027 5.285025 5.755794 6.478314 22 H 4.980238 6.410263 6.438572 6.612323 7.297270 23 H 4.524630 5.625104 5.661357 5.572656 6.625366 24 N 3.426918 4.059111 3.497704 4.844263 4.691839 25 O 4.308414 5.633911 5.444791 6.437055 6.124665 26 O 3.712194 3.250368 2.272198 3.724177 4.020258 27 S 4.503004 5.414395 4.962137 6.276463 5.899296 28 S 4.058230 3.964416 3.063245 4.707322 4.538053 29 O 5.846467 6.614128 6.016136 7.437771 7.132476 30 O 5.488846 5.332095 4.365131 6.050108 5.833224 31 F 4.759493 5.461923 5.050866 6.475488 5.644893 32 F 3.923095 3.548373 2.753030 4.493720 3.717606 6 7 8 9 10 6 C 0.000000 7 H 1.090872 0.000000 8 H 1.090842 1.777279 0.000000 9 H 1.090986 1.779599 1.776180 0.000000 10 C 2.909700 3.866219 3.079813 3.114808 0.000000 11 H 3.317265 4.269528 3.132664 3.697744 1.089828 12 H 3.827408 4.698494 4.123929 3.980343 1.086966 13 H 2.892443 3.940504 3.060695 2.720784 1.091965 14 C 2.930774 3.074234 3.170988 3.882219 3.059958 15 H 3.845461 4.020231 4.171290 4.689675 3.322913 16 H 3.014341 2.755075 3.382528 3.996295 3.939349 17 C 3.481176 3.736514 3.207627 4.494048 3.484932 18 H 3.107538 3.289222 2.589409 4.139051 3.810316 19 H 3.804788 4.323501 3.433828 4.682388 3.016669 20 C 4.890903 4.949563 4.631674 5.941678 4.877568 21 H 5.484950 5.606133 5.351528 6.487512 4.996170 22 H 5.520429 5.634601 5.065740 6.557009 5.460534 23 H 5.061533 4.879530 4.896501 6.145124 5.547308 24 N 5.133424 5.703191 5.306679 5.730459 3.068845 25 O 5.475017 6.226908 5.156852 6.085814 3.381092 26 O 5.457897 5.691795 6.042154 5.985784 4.210620 27 S 6.004604 6.720672 5.932797 6.553996 3.600527 28 S 5.875555 6.339542 6.297739 6.349008 3.915692 29 O 7.395287 8.056399 7.322504 7.973448 5.022012 30 O 7.304151 7.775905 7.688584 7.759967 5.181223 31 F 6.203753 7.071861 6.206404 6.490210 3.376306 32 F 5.642557 6.257554 6.162269 5.831825 3.393318 11 12 13 14 15 11 H 0.000000 12 H 1.766322 0.000000 13 H 1.787749 1.784671 0.000000 14 C 3.131292 3.473053 3.928979 0.000000 15 H 3.443030 3.391752 4.314465 1.088945 0.000000 16 H 4.116885 4.390185 4.678007 1.096488 1.768008 17 C 3.052052 4.055344 4.333104 1.534175 2.172010 18 H 3.364431 4.594901 4.445124 2.172649 3.076280 19 H 2.324679 3.527402 3.898188 2.160116 2.541020 20 C 4.395432 5.276340 5.799555 2.518382 2.717430 21 H 4.556576 5.170173 6.015969 2.767251 2.517004 22 H 4.797786 5.916741 6.329233 3.472625 3.733664 23 H 5.204901 5.978284 6.425481 2.780095 3.043784 24 N 2.981102 2.560822 4.120755 3.052962 2.335123 25 O 2.523499 3.365665 4.230507 3.975074 3.830539 26 O 4.657173 3.640685 5.116063 3.367201 2.396019 27 S 3.112732 3.144920 4.527291 4.213572 3.712247 28 S 4.193840 3.126526 4.848880 3.871397 2.938904 29 O 4.544689 4.471293 5.935322 5.352969 4.696984 30 O 5.360038 4.298687 6.076556 5.208953 4.220835 31 F 3.108585 2.675263 4.021173 5.074572 4.666847 32 F 3.964259 2.376548 4.047511 4.468578 3.809168 16 17 18 19 20 16 H 0.000000 17 C 2.188019 0.000000 18 H 2.502406 1.095559 0.000000 19 H 3.078623 1.090400 1.767711 0.000000 20 C 2.837273 1.529425 2.164106 2.140109 0.000000 21 H 3.217003 2.163921 3.068768 2.469537 1.092295 22 H 3.826397 2.169402 2.493938 2.479882 1.091698 23 H 2.658808 2.184900 2.541126 3.065396 1.094087 24 N 4.027004 3.403355 4.395584 2.911193 3.919671 25 O 5.040513 3.333355 4.031508 2.296383 3.887335 26 O 3.812084 4.500353 5.433003 4.563646 4.869078 27 S 5.269244 4.031809 4.925907 3.180368 4.465160 28 S 4.619381 4.657393 5.648132 4.376984 5.078050 29 O 6.342553 5.118097 6.068603 4.334183 5.194623 30 O 5.938741 5.844890 6.884245 5.484277 6.042000 31 F 6.142647 5.108141 5.860517 4.210451 5.857546 32 F 5.235425 5.368752 6.192877 4.986825 6.161738 21 22 23 24 25 21 H 0.000000 22 H 1.765566 0.000000 23 H 1.771620 1.769891 0.000000 24 N 3.341498 4.584801 4.695311 0.000000 25 O 3.643403 3.977695 4.950997 2.449300 0.000000 26 O 4.270440 5.839221 5.170756 2.445505 4.860374 27 S 3.911705 4.787483 5.440900 1.610162 1.450577 28 S 4.385909 5.882507 5.647790 1.596755 3.979240 29 O 4.435292 5.411428 6.145145 2.596398 2.515120 30 O 5.187004 6.749539 6.637226 2.610444 4.647184 31 F 5.423272 6.213341 6.808384 2.526510 2.446386 32 F 5.666278 6.951083 6.759584 2.513587 4.468160 26 27 28 29 30 26 O 0.000000 27 S 3.988926 0.000000 28 S 1.454612 2.841773 0.000000 29 O 4.600479 1.439501 3.352076 0.000000 30 O 2.522794 3.273686 1.439361 3.163117 0.000000 31 F 4.533930 1.651451 3.250029 2.456313 3.605588 32 F 2.435370 3.440578 1.672106 4.195674 2.463957 31 32 31 F 0.000000 32 F 3.011381 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.344994 -0.487095 -0.431937 2 6 0 -2.323418 -2.247883 -0.018180 3 1 0 -1.362059 -2.486640 0.439735 4 1 0 -3.122029 -2.465185 0.693094 5 1 0 -2.465552 -2.842256 -0.921989 6 6 0 -4.022060 -0.056025 -0.986788 7 1 0 -4.731027 -0.190764 -0.168734 8 1 0 -4.042101 0.986102 -1.308510 9 1 0 -4.312794 -0.691836 -1.824325 10 6 0 -1.240177 -0.180937 -1.830516 11 1 0 -0.962395 0.872130 -1.870656 12 1 0 -0.334602 -0.772059 -1.720954 13 1 0 -1.762936 -0.465349 -2.746060 14 6 0 -1.994555 0.482469 1.059839 15 1 0 -1.073484 0.079264 1.477997 16 1 0 -2.810667 0.254871 1.755861 17 6 0 -1.864756 1.992392 0.821142 18 1 0 -2.819295 2.406497 0.478181 19 1 0 -1.120506 2.177913 0.046129 20 6 0 -1.416980 2.702218 2.099729 21 1 0 -0.440659 2.327800 2.415508 22 1 0 -1.325213 3.776830 1.930638 23 1 0 -2.125288 2.545553 2.918742 24 7 0 0.943036 0.140437 0.302113 25 8 0 0.946299 2.243986 -0.952534 26 8 0 0.402106 -1.796048 1.694203 27 16 0 1.838603 1.174627 -0.547023 28 16 0 1.435825 -1.293507 0.802703 29 8 0 3.153155 1.460696 -0.034889 30 8 0 2.832598 -1.474627 1.099321 31 9 0 2.096564 0.323040 -1.938262 32 9 0 1.180306 -2.202250 -0.577455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4928474 0.3107420 0.2626628 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1881.6825312819 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1881.6078674608 Hartrees. Using the following non-standard input for PCM: eps=12.00 epsinf=2.190 SurfaceTensionAtInterface=44.6 HBondAcidity=0.960 HBondBasicity=0.354 CarbonAromaticity=0.0 ElectronegativeHalogenicity=0.438 --- end of non-standard input. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1881.6320887162 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.79D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+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. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. Inv3: Mode=1 IEnd= 16188987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2301. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1620 90. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-13 for 1649 1153. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. Error on total polarization charges = 0.04238 SCF Done: E(RB3LYP) = -1931.61849207 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.20 (included in total energy above) ********************************************************************** 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) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.12773 -89.12675 -77.12159 -24.70505 -24.69786 Alpha occ. eigenvalues -- -19.15954 -19.15692 -19.15130 -19.15126 -14.34794 Alpha occ. eigenvalues -- -10.18539 -10.18421 -10.18307 -10.18235 -10.17033 Alpha occ. eigenvalues -- -10.15373 -8.18559 -8.18476 -6.61650 -6.15032 Alpha occ. eigenvalues -- -6.14923 -6.14713 -6.14667 -6.14653 -6.14582 Alpha occ. eigenvalues -- -4.77706 -4.77689 -4.77652 -1.25568 -1.24385 Alpha occ. eigenvalues -- -1.14488 -1.13577 -1.05807 -1.05567 -0.94941 Alpha occ. eigenvalues -- -0.82865 -0.77988 -0.73887 -0.72064 -0.71875 Alpha occ. eigenvalues -- -0.69543 -0.64058 -0.60394 -0.59961 -0.55900 Alpha occ. eigenvalues -- -0.55332 -0.53815 -0.52572 -0.50757 -0.48578 Alpha occ. eigenvalues -- -0.47823 -0.47107 -0.46034 -0.45546 -0.45447 Alpha occ. eigenvalues -- -0.44706 -0.44334 -0.43218 -0.42660 -0.42163 Alpha occ. eigenvalues -- -0.41806 -0.40739 -0.40626 -0.40077 -0.39869 Alpha occ. eigenvalues -- -0.39569 -0.38619 -0.37407 -0.37158 -0.36374 Alpha occ. eigenvalues -- -0.35824 -0.34953 -0.34485 -0.34145 -0.33459 Alpha occ. eigenvalues -- -0.33120 -0.32482 -0.30635 Alpha virt. eigenvalues -- -0.01951 -0.00030 0.03419 0.03774 0.04151 Alpha virt. eigenvalues -- 0.04938 0.05169 0.06356 0.06537 0.07135 Alpha virt. eigenvalues -- 0.08498 0.08912 0.09658 0.09883 0.10887 Alpha virt. eigenvalues -- 0.11371 0.11884 0.12166 0.12444 0.13360 Alpha virt. eigenvalues -- 0.13840 0.14352 0.15428 0.15767 0.16661 Alpha virt. eigenvalues -- 0.17039 0.18061 0.18942 0.19504 0.20717 Alpha virt. eigenvalues -- 0.21400 0.21983 0.22298 0.23235 0.24509 Alpha virt. eigenvalues -- 0.25416 0.25889 0.26315 0.27210 0.28629 Alpha virt. eigenvalues -- 0.30104 0.32929 0.34353 0.34601 0.35104 Alpha virt. eigenvalues -- 0.36732 0.38913 0.41006 0.41845 0.43091 Alpha virt. eigenvalues -- 0.45072 0.46171 0.47123 0.47873 0.49698 Alpha virt. eigenvalues -- 0.51472 0.53694 0.54144 0.54957 0.56050 Alpha virt. eigenvalues -- 0.57001 0.57589 0.58065 0.58478 0.58748 Alpha virt. eigenvalues -- 0.59512 0.59928 0.60209 0.60493 0.61471 Alpha virt. eigenvalues -- 0.61764 0.62115 0.63458 0.63884 0.64953 Alpha virt. eigenvalues -- 0.65463 0.66107 0.67624 0.68142 0.69377 Alpha virt. eigenvalues -- 0.70408 0.71158 0.72759 0.74745 0.76474 Alpha virt. eigenvalues -- 0.78712 0.79811 0.81904 0.82615 0.82753 Alpha virt. eigenvalues -- 0.84217 0.84745 0.86200 0.86858 0.87041 Alpha virt. eigenvalues -- 0.87849 0.89175 0.89882 0.91286 0.91449 Alpha virt. eigenvalues -- 0.91882 0.94003 0.95418 0.96696 0.97999 Alpha virt. eigenvalues -- 0.99542 1.00566 1.02036 1.03205 1.03733 Alpha virt. eigenvalues -- 1.05660 1.06679 1.07592 1.08252 1.09004 Alpha virt. eigenvalues -- 1.10443 1.11417 1.12119 1.13163 1.14517 Alpha virt. eigenvalues -- 1.15903 1.17615 1.18533 1.19810 1.23172 Alpha virt. eigenvalues -- 1.24623 1.26514 1.27798 1.29265 1.32057 Alpha virt. eigenvalues -- 1.35464 1.38429 1.39509 1.40659 1.43386 Alpha virt. eigenvalues -- 1.44614 1.45927 1.46412 1.47307 1.49551 Alpha virt. eigenvalues -- 1.51481 1.52528 1.53142 1.53436 1.53949 Alpha virt. eigenvalues -- 1.54667 1.55275 1.55974 1.57269 1.58626 Alpha virt. eigenvalues -- 1.58987 1.60808 1.61388 1.62472 1.64178 Alpha virt. eigenvalues -- 1.64935 1.66680 1.67531 1.68736 1.69984 Alpha virt. eigenvalues -- 1.70288 1.70760 1.71709 1.73457 1.74127 Alpha virt. eigenvalues -- 1.75135 1.76525 1.78103 1.79364 1.80059 Alpha virt. eigenvalues -- 1.81165 1.84061 1.86220 1.87357 1.88742 Alpha virt. eigenvalues -- 1.91922 1.93480 1.94560 1.95589 1.97434 Alpha virt. eigenvalues -- 2.00135 2.01367 2.03712 2.07609 2.08290 Alpha virt. eigenvalues -- 2.11446 2.12512 2.13511 2.13894 2.15491 Alpha virt. eigenvalues -- 2.16616 2.18512 2.19807 2.22588 2.23393 Alpha virt. eigenvalues -- 2.24375 2.29670 2.30733 2.33456 2.35320 Alpha virt. eigenvalues -- 2.37319 2.38775 2.41610 2.42963 2.44610 Alpha virt. eigenvalues -- 2.45789 2.46877 2.47330 2.47825 2.48226 Alpha virt. eigenvalues -- 2.48397 2.50877 2.51044 2.53903 2.54429 Alpha virt. eigenvalues -- 2.55821 2.56659 2.58720 2.59144 2.60669 Alpha virt. eigenvalues -- 2.61513 2.62646 2.64078 2.66363 2.67730 Alpha virt. eigenvalues -- 2.71771 2.72829 2.75493 2.77299 2.77639 Alpha virt. eigenvalues -- 2.77725 2.77823 2.78452 2.80067 2.81398 Alpha virt. eigenvalues -- 2.81632 2.83598 2.83850 2.84686 2.85629 Alpha virt. eigenvalues -- 2.91699 2.93857 2.94909 2.96149 2.96616 Alpha virt. eigenvalues -- 2.96796 2.98461 3.04278 3.07547 3.08676 Alpha virt. eigenvalues -- 3.10512 3.26770 3.31560 3.32361 3.37116 Alpha virt. eigenvalues -- 3.37726 3.39568 3.47486 3.48805 3.69543 Alpha virt. eigenvalues -- 3.71057 3.72306 3.73103 3.74210 3.74961 Alpha virt. eigenvalues -- 3.75424 3.75850 3.76633 3.77104 3.78395 Alpha virt. eigenvalues -- 3.78698 3.79379 3.80667 3.81204 3.82168 Alpha virt. eigenvalues -- 3.82528 3.84782 3.88437 4.00864 4.04520 Alpha virt. eigenvalues -- 4.07156 4.12550 4.16146 4.25101 4.76808 Alpha virt. eigenvalues -- 4.79584 4.80142 4.84536 4.86080 4.87773 Alpha virt. eigenvalues -- 4.90729 4.93388 4.98004 5.00327 5.17335 Alpha virt. eigenvalues -- 5.18203 6.07685 6.10257 6.12001 6.12160 Alpha virt. eigenvalues -- 6.13645 6.18090 7.13098 7.80182 7.90278 Alpha virt. eigenvalues -- 13.99421 14.00364 14.04029 17.12783 17.14245 Alpha virt. eigenvalues -- 17.21312 17.29811 17.37746 17.44117 23.83708 Alpha virt. eigenvalues -- 23.87426 23.88903 23.89130 23.90294 23.94342 Alpha virt. eigenvalues -- 35.31401 49.75538 49.77054 49.79098 49.80610 Alpha virt. eigenvalues -- 66.69443 66.69940 163.26420 188.82305 188.94011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.275015 0.353690 -0.022821 -0.021616 -0.026621 0.334975 2 C 0.353690 5.161071 0.381985 0.386630 0.388212 -0.050344 3 H -0.022821 0.381985 0.461415 -0.010580 -0.009607 0.003479 4 H -0.021616 0.386630 -0.010580 0.474743 -0.011219 -0.002499 5 H -0.026621 0.388212 -0.009607 -0.011219 0.478263 -0.001810 6 C 0.334975 -0.050344 0.003479 -0.002499 -0.001810 5.163700 7 H -0.031140 -0.002506 -0.000013 0.000650 -0.000138 0.390732 8 H -0.032362 0.003350 -0.000141 0.000062 -0.000102 0.390507 9 H -0.031213 -0.002973 0.000015 -0.000050 0.000566 0.392499 10 C 0.327455 -0.046512 -0.001730 0.003404 -0.001975 -0.054927 11 H -0.027432 0.002891 0.000068 -0.000132 -0.000014 -0.000536 12 H -0.030162 -0.003514 0.000723 0.000184 -0.000220 0.003114 13 H -0.027387 -0.001074 -0.000199 -0.000134 0.000103 -0.005081 14 C 0.327705 -0.046779 -0.002551 -0.001615 0.003429 -0.053976 15 H -0.041694 -0.001462 0.001153 -0.000258 0.000105 0.003651 16 H -0.030389 -0.001850 0.000049 0.000320 -0.000055 -0.004900 17 C -0.056122 0.002869 0.000018 -0.000007 -0.000147 -0.001032 18 H -0.008407 -0.000028 -0.000007 0.000001 -0.000001 0.001889 19 H -0.009597 0.000026 0.000028 -0.000002 -0.000002 -0.000719 20 C 0.009426 -0.000127 -0.000015 -0.000002 0.000007 -0.000199 21 H -0.000162 -0.000003 -0.000005 0.000001 0.000000 -0.000001 22 H -0.000860 0.000005 0.000001 0.000000 0.000000 0.000015 23 H -0.000076 0.000000 0.000000 0.000002 0.000000 -0.000010 24 N 0.001316 -0.000465 -0.001401 -0.000046 -0.000082 -0.000003 25 O -0.002533 0.000002 -0.000005 0.000000 0.000000 0.000002 26 O 0.011005 -0.011218 0.013974 0.000228 0.000115 0.000007 27 S -0.000542 0.000052 -0.000069 -0.000001 -0.000002 -0.000031 28 S 0.000521 -0.000053 -0.005446 0.000246 0.000151 -0.000011 29 O -0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000582 -0.000006 -0.000254 0.000001 0.000001 0.000000 31 F -0.002145 0.000002 0.000016 0.000000 -0.000001 0.000000 32 F 0.006829 -0.000644 0.003160 0.000025 -0.000012 0.000002 7 8 9 10 11 12 1 P -0.031140 -0.032362 -0.031213 0.327455 -0.027432 -0.030162 2 C -0.002506 0.003350 -0.002973 -0.046512 0.002891 -0.003514 3 H -0.000013 -0.000141 0.000015 -0.001730 0.000068 0.000723 4 H 0.000650 0.000062 -0.000050 0.003404 -0.000132 0.000184 5 H -0.000138 -0.000102 0.000566 -0.001975 -0.000014 -0.000220 6 C 0.390732 0.390507 0.392499 -0.054927 -0.000536 0.003114 7 H 0.480733 -0.010282 -0.009949 0.003427 -0.000086 -0.000170 8 H -0.010282 0.477970 -0.010793 -0.001517 0.000401 -0.000010 9 H -0.009949 -0.010793 0.480230 -0.002523 -0.000228 -0.000131 10 C 0.003427 -0.001517 -0.002523 5.199545 0.388278 0.379804 11 H -0.000086 0.000401 -0.000228 0.388278 0.461927 -0.010369 12 H -0.000170 -0.000010 -0.000131 0.379804 -0.010369 0.487343 13 H 0.000231 0.000010 0.000984 0.391757 -0.010319 -0.012817 14 C -0.002389 -0.002327 0.003293 -0.041163 -0.002904 -0.001040 15 H -0.000124 -0.000180 -0.000196 -0.001960 -0.000114 0.000501 16 H 0.000743 -0.000097 -0.000013 0.002981 0.000116 -0.000090 17 C 0.000190 0.001936 -0.000057 -0.001035 0.000947 0.000361 18 H 0.000414 0.001096 0.000082 -0.000239 -0.000083 -0.000023 19 H -0.000034 -0.000202 -0.000057 0.001564 0.001469 -0.000135 20 C -0.000019 -0.000048 0.000015 -0.000148 -0.000070 -0.000008 21 H 0.000001 0.000002 0.000001 0.000036 0.000009 0.000019 22 H 0.000002 0.000006 -0.000001 0.000009 0.000020 -0.000001 23 H -0.000003 0.000005 -0.000002 -0.000006 -0.000011 0.000001 24 N 0.000003 0.000015 -0.000002 -0.013822 -0.003040 0.002870 25 O 0.000000 -0.000016 -0.000001 -0.002250 0.012975 -0.001695 26 O 0.000007 0.000002 0.000003 -0.000479 -0.000018 -0.001101 27 S -0.000004 -0.000019 -0.000007 -0.005302 -0.001088 -0.004763 28 S 0.000012 0.000014 0.000005 -0.001255 0.000009 -0.007174 29 O 0.000000 0.000000 0.000000 -0.000020 0.000045 -0.000023 30 O 0.000000 0.000000 0.000000 -0.000010 0.000004 -0.000143 31 F 0.000000 0.000000 0.000000 0.000412 0.000130 0.009120 32 F 0.000000 0.000001 0.000002 -0.007018 -0.000003 0.017396 13 14 15 16 17 18 1 P -0.027387 0.327705 -0.041694 -0.030389 -0.056122 -0.008407 2 C -0.001074 -0.046779 -0.001462 -0.001850 0.002869 -0.000028 3 H -0.000199 -0.002551 0.001153 0.000049 0.000018 -0.000007 4 H -0.000134 -0.001615 -0.000258 0.000320 -0.000007 0.000001 5 H 0.000103 0.003429 0.000105 -0.000055 -0.000147 -0.000001 6 C -0.005081 -0.053976 0.003651 -0.004900 -0.001032 0.001889 7 H 0.000231 -0.002389 -0.000124 0.000743 0.000190 0.000414 8 H 0.000010 -0.002327 -0.000180 -0.000097 0.001936 0.001096 9 H 0.000984 0.003293 -0.000196 -0.000013 -0.000057 0.000082 10 C 0.391757 -0.041163 -0.001960 0.002981 -0.001035 -0.000239 11 H -0.010319 -0.002904 -0.000114 0.000116 0.000947 -0.000083 12 H -0.012817 -0.001040 0.000501 -0.000090 0.000361 -0.000023 13 H 0.475213 0.002793 -0.000227 -0.000103 -0.000126 -0.000086 14 C 0.002793 5.333284 0.394311 0.393504 0.310338 -0.040803 15 H -0.000227 0.394311 0.489095 -0.014490 -0.028849 0.006194 16 H -0.000103 0.393504 -0.014490 0.488916 -0.025682 -0.004769 17 C -0.000126 0.310338 -0.028849 -0.025682 4.952726 0.411700 18 H -0.000086 -0.040803 0.006194 -0.004769 0.411700 0.573096 19 H 0.000055 -0.042742 -0.002267 0.006781 0.410823 -0.031661 20 C 0.000017 -0.053710 -0.008439 -0.005084 0.361536 -0.035262 21 H -0.000002 -0.008085 0.003738 -0.000557 -0.035145 0.008197 22 H -0.000002 0.008118 0.000362 0.000047 -0.031292 -0.004522 23 H 0.000000 -0.006198 -0.000728 0.004230 -0.036709 -0.006515 24 N 0.000621 -0.027016 -0.005880 0.000498 0.006397 0.000275 25 O 0.000040 0.000144 -0.000433 -0.000020 -0.007441 0.000205 26 O -0.000011 -0.007064 0.017131 0.000056 0.000020 -0.000010 27 S 0.000394 0.001200 -0.000421 -0.000067 -0.001146 0.000085 28 S 0.000115 -0.001620 -0.014583 0.000319 0.000587 -0.000007 29 O 0.000001 -0.000002 -0.000084 0.000000 -0.000006 0.000000 30 O 0.000001 -0.000013 -0.000666 0.000001 0.000001 0.000000 31 F -0.000183 0.000009 0.000064 0.000000 -0.000007 0.000000 32 F -0.000018 -0.000151 -0.001009 0.000001 0.000007 0.000000 19 20 21 22 23 24 1 P -0.009597 0.009426 -0.000162 -0.000860 -0.000076 0.001316 2 C 0.000026 -0.000127 -0.000003 0.000005 0.000000 -0.000465 3 H 0.000028 -0.000015 -0.000005 0.000001 0.000000 -0.001401 4 H -0.000002 -0.000002 0.000001 0.000000 0.000002 -0.000046 5 H -0.000002 0.000007 0.000000 0.000000 0.000000 -0.000082 6 C -0.000719 -0.000199 -0.000001 0.000015 -0.000010 -0.000003 7 H -0.000034 -0.000019 0.000001 0.000002 -0.000003 0.000003 8 H -0.000202 -0.000048 0.000002 0.000006 0.000005 0.000015 9 H -0.000057 0.000015 0.000001 -0.000001 -0.000002 -0.000002 10 C 0.001564 -0.000148 0.000036 0.000009 -0.000006 -0.013822 11 H 0.001469 -0.000070 0.000009 0.000020 -0.000011 -0.003040 12 H -0.000135 -0.000008 0.000019 -0.000001 0.000001 0.002870 13 H 0.000055 0.000017 -0.000002 -0.000002 0.000000 0.000621 14 C -0.042742 -0.053710 -0.008085 0.008118 -0.006198 -0.027016 15 H -0.002267 -0.008439 0.003738 0.000362 -0.000728 -0.005880 16 H 0.006781 -0.005084 -0.000557 0.000047 0.004230 0.000498 17 C 0.410823 0.361536 -0.035145 -0.031292 -0.036709 0.006397 18 H -0.031661 -0.035262 0.008197 -0.004522 -0.006515 0.000275 19 H 0.555004 -0.037570 -0.007718 -0.005673 0.008576 -0.000675 20 C -0.037570 4.865029 0.406359 0.405612 0.406187 -0.000795 21 H -0.007718 0.406359 0.569040 -0.027156 -0.030519 0.004016 22 H -0.005673 0.405612 -0.027156 0.563578 -0.028480 -0.000016 23 H 0.008576 0.406187 -0.030519 -0.028480 0.577430 -0.000011 24 N -0.000675 -0.000795 0.004016 -0.000016 -0.000011 7.546877 25 O 0.014476 0.000991 0.000300 0.000145 0.000001 -0.056498 26 O -0.000069 0.000026 -0.000196 0.000000 0.000001 -0.060509 27 S -0.010172 0.001020 -0.000542 0.000201 -0.000049 0.268514 28 S -0.000168 0.000381 -0.000061 0.000000 0.000008 0.279295 29 O -0.000348 0.000001 -0.000145 0.000001 0.000000 -0.055607 30 O -0.000002 0.000001 -0.000013 0.000000 0.000000 -0.053700 31 F -0.000294 0.000000 -0.000006 0.000000 0.000000 -0.042147 32 F -0.000006 0.000000 0.000002 0.000000 0.000000 -0.041357 25 26 27 28 29 30 1 P -0.002533 0.011005 -0.000542 0.000521 -0.000010 0.000582 2 C 0.000002 -0.011218 0.000052 -0.000053 0.000000 -0.000006 3 H -0.000005 0.013974 -0.000069 -0.005446 0.000000 -0.000254 4 H 0.000000 0.000228 -0.000001 0.000246 0.000000 0.000001 5 H 0.000000 0.000115 -0.000002 0.000151 0.000000 0.000001 6 C 0.000002 0.000007 -0.000031 -0.000011 0.000000 0.000000 7 H 0.000000 0.000007 -0.000004 0.000012 0.000000 0.000000 8 H -0.000016 0.000002 -0.000019 0.000014 0.000000 0.000000 9 H -0.000001 0.000003 -0.000007 0.000005 0.000000 0.000000 10 C -0.002250 -0.000479 -0.005302 -0.001255 -0.000020 -0.000010 11 H 0.012975 -0.000018 -0.001088 0.000009 0.000045 0.000004 12 H -0.001695 -0.001101 -0.004763 -0.007174 -0.000023 -0.000143 13 H 0.000040 -0.000011 0.000394 0.000115 0.000001 0.000001 14 C 0.000144 -0.007064 0.001200 -0.001620 -0.000002 -0.000013 15 H -0.000433 0.017131 -0.000421 -0.014583 -0.000084 -0.000666 16 H -0.000020 0.000056 -0.000067 0.000319 0.000000 0.000001 17 C -0.007441 0.000020 -0.001146 0.000587 -0.000006 0.000001 18 H 0.000205 -0.000010 0.000085 -0.000007 0.000000 0.000000 19 H 0.014476 -0.000069 -0.010172 -0.000168 -0.000348 -0.000002 20 C 0.000991 0.000026 0.001020 0.000381 0.000001 0.000001 21 H 0.000300 -0.000196 -0.000542 -0.000061 -0.000145 -0.000013 22 H 0.000145 0.000000 0.000201 0.000000 0.000001 0.000000 23 H 0.000001 0.000001 -0.000049 0.000008 0.000000 0.000000 24 N -0.056498 -0.060509 0.268514 0.279295 -0.055607 -0.053700 25 O 8.187008 -0.000011 0.444478 -0.001413 -0.043899 -0.000018 26 O -0.000011 8.208574 -0.001460 0.429324 -0.000015 -0.041541 27 S 0.444478 -0.001460 13.424116 -0.010217 0.480317 0.002900 28 S -0.001413 0.429324 -0.010217 13.471645 -0.001003 0.468710 29 O -0.043899 -0.000015 0.480317 -0.001003 8.130971 0.000808 30 O -0.000018 -0.041541 0.002900 0.468710 0.000808 8.124671 31 F -0.035046 -0.000011 0.149294 0.003808 -0.034159 -0.000273 32 F -0.000009 -0.037407 -0.001118 0.138807 -0.000021 -0.033512 31 32 1 P -0.002145 0.006829 2 C 0.000002 -0.000644 3 H 0.000016 0.003160 4 H 0.000000 0.000025 5 H -0.000001 -0.000012 6 C 0.000000 0.000002 7 H 0.000000 0.000000 8 H 0.000000 0.000001 9 H 0.000000 0.000002 10 C 0.000412 -0.007018 11 H 0.000130 -0.000003 12 H 0.009120 0.017396 13 H -0.000183 -0.000018 14 C 0.000009 -0.000151 15 H 0.000064 -0.001009 16 H 0.000000 0.000001 17 C -0.000007 0.000007 18 H 0.000000 0.000000 19 H -0.000294 -0.000006 20 C 0.000000 0.000000 21 H -0.000006 0.000002 22 H 0.000000 0.000000 23 H 0.000000 0.000000 24 N -0.042147 -0.041357 25 O -0.035046 -0.000009 26 O -0.000011 -0.037407 27 S 0.149294 -0.001118 28 S 0.003808 0.138807 29 O -0.034159 -0.000021 30 O -0.000273 -0.033512 31 F 9.291769 0.000253 32 F 0.000253 9.309804 Mulliken charges: 1 1 P 0.754772 2 C -0.511227 3 H 0.188761 4 H 0.181663 5 H 0.181058 6 C -0.508495 7 H 0.179712 8 H 0.182721 9 H 0.180499 10 C -0.514784 11 H 0.187157 12 H 0.172154 13 H 0.185434 14 C -0.435979 15 H 0.207757 16 H 0.189603 17 C -0.235652 18 H 0.129188 19 H 0.151310 20 C -0.315110 21 H 0.118594 22 H 0.119883 23 H 0.112875 24 N -0.747625 25 O -0.509479 26 O -0.519354 27 S 1.264449 28 S 1.249056 29 O -0.476803 30 O -0.467530 31 F -0.340606 32 F -0.354002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.754772 2 C 0.040255 6 C 0.034438 10 C 0.029961 14 C -0.038620 17 C 0.044847 20 C 0.036242 24 N -0.747625 25 O -0.509479 26 O -0.519354 27 S 1.264449 28 S 1.249056 29 O -0.476803 30 O -0.467530 31 F -0.340606 32 F -0.354002 Electronic spatial extent (au): = 4689.7463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -17.1221 Y= -1.3309 Z= -2.4579 Tot= 17.3488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.6258 YY= -126.3756 ZZ= -118.6724 XY= 4.2888 XZ= 3.7786 YZ= 8.0251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5988 YY= -8.1510 ZZ= -0.4478 XY= 4.2888 XZ= 3.7786 YZ= 8.0251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -142.9112 YYY= -25.5061 ZZZ= -26.9694 XYY= -27.0674 XXY= -22.1668 XXZ= -25.1956 XZZ= -14.7797 YZZ= -0.2893 YYZ= -7.8297 XYZ= 2.4321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.1561 YYYY= -1754.5963 ZZZZ= -1018.2085 XXXY= 30.6603 XXXZ= -15.5706 YYYX= 13.0807 YYYZ= 14.3551 ZZZX= 11.6603 ZZZY= 7.5348 XXYY= -827.7838 XXZZ= -667.7280 YYZZ= -477.1676 XXYZ= 14.0589 YYXZ= -1.7541 ZZXY= 19.5185 N-N= 1.881632088716D+03 E-N=-8.333200558072D+03 KE= 1.927560758675D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.012668651 -0.001078128 -0.003668347 2 6 0.002482964 0.002456895 0.000396112 3 1 -0.001942567 -0.001716737 -0.000570103 4 1 -0.000244749 0.000530814 0.000027837 5 1 -0.000017088 0.000492688 -0.000537063 6 6 0.002490486 0.000085669 0.001029553 7 1 0.000415168 -0.000292976 0.000665103 8 1 0.000505651 0.000357969 -0.000499574 9 1 0.000689311 -0.000578526 -0.000127688 10 6 0.002833194 0.000504359 0.002394811 11 1 -0.002523466 0.000071176 -0.001286140 12 1 -0.001702641 -0.001190822 -0.001654128 13 1 0.000028654 -0.000221667 0.000561357 14 6 0.001360584 0.000383450 -0.000730405 15 1 -0.001656570 0.001000236 0.001735140 16 1 0.000658867 -0.000112062 -0.000924803 17 6 -0.000148081 -0.000488487 0.002075450 18 1 0.000788856 -0.000862883 -0.000138135 19 1 -0.001426194 0.000579025 -0.000232537 20 6 -0.000858634 -0.001003102 -0.001801992 21 1 0.001011365 -0.000083653 0.001082536 22 1 -0.000031072 0.001177016 0.000166926 23 1 -0.000016273 -0.000038436 0.000238548 24 7 0.009414273 0.001172661 0.000143843 25 8 0.007455627 -0.001012391 0.001238504 26 8 0.008606543 0.000728536 -0.000590114 27 16 -0.020289921 -0.005966412 -0.000766977 28 16 -0.020205792 0.002394266 -0.004803569 29 8 0.007921090 -0.000017868 0.001582495 30 8 0.008312537 0.000015718 0.000346961 31 9 0.003466403 0.001679037 0.000527448 32 9 0.005290125 0.001034638 0.004118951 ------------------------------------------------------------------- Cartesian Forces: Max 0.020289921 RMS 0.004038341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008136386 RMS 0.001635780 Search for a local minimum. Step number 1 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00377 0.00384 0.00405 0.00461 0.00922 Eigenvalues --- 0.00937 0.01320 0.01787 0.02020 0.02264 Eigenvalues --- 0.02845 0.03020 0.03197 0.03308 0.03775 Eigenvalues --- 0.04027 0.04137 0.04554 0.04600 0.04977 Eigenvalues --- 0.05164 0.05405 0.05477 0.05648 0.05751 Eigenvalues --- 0.05920 0.06074 0.06139 0.06167 0.06521 Eigenvalues --- 0.06795 0.06865 0.07210 0.08171 0.08314 Eigenvalues --- 0.09422 0.09662 0.10023 0.10882 0.10996 Eigenvalues --- 0.11249 0.11706 0.13006 0.13098 0.13397 Eigenvalues --- 0.14008 0.14577 0.15851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16818 Eigenvalues --- 0.17418 0.18288 0.19815 0.20281 0.21625 Eigenvalues --- 0.23496 0.24366 0.24726 0.24777 0.28459 Eigenvalues --- 0.29477 0.30053 0.32411 0.33219 0.34073 Eigenvalues --- 0.34178 0.34345 0.34549 0.34560 0.34587 Eigenvalues --- 0.34617 0.34664 0.34694 0.34699 0.34712 Eigenvalues --- 0.34716 0.34833 0.37979 0.42430 0.46442 Eigenvalues --- 0.47751 0.82219 0.92390 1.00784 1.00851 RFO step: Lambda=-4.33799917D-03 EMin= 3.76710309D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06789867 RMS(Int)= 0.00129047 Iteration 2 RMS(Cart)= 0.00168827 RMS(Int)= 0.00020448 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00020448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41828 -0.00202 0.00000 -0.00711 -0.00710 3.41118 R2 3.43610 -0.00421 0.00000 -0.01673 -0.01673 3.41937 R3 3.41742 -0.00062 0.00000 -0.00208 -0.00204 3.41538 R4 3.42674 0.00226 0.00000 0.01019 0.01033 3.43708 R5 2.06223 0.00056 0.00000 0.00140 0.00132 2.06355 R6 2.06224 0.00009 0.00000 0.00027 0.00027 2.06250 R7 2.06175 0.00018 0.00000 0.00050 0.00050 2.06226 R8 4.29383 0.00207 0.00000 0.05931 0.05922 4.35305 R9 2.06145 0.00027 0.00000 0.00077 0.00077 2.06222 R10 2.06139 0.00048 0.00000 0.00136 0.00136 2.06275 R11 2.06166 0.00025 0.00000 0.00071 0.00071 2.06237 R12 2.05948 -0.00053 0.00000 -0.00150 -0.00150 2.05798 R13 2.05407 0.00148 0.00000 0.00519 0.00549 2.05955 R14 2.06352 -0.00043 0.00000 -0.00121 -0.00121 2.06230 R15 4.49103 0.00251 0.00000 0.09863 0.09892 4.58994 R16 2.05781 0.00083 0.00000 0.00436 0.00425 2.06205 R17 2.07206 -0.00105 0.00000 -0.00306 -0.00306 2.06901 R18 2.89917 -0.00023 0.00000 0.00170 0.00164 2.90081 R19 4.41274 -0.00039 0.00000 0.02962 0.02948 4.44223 R20 4.52782 0.00124 0.00000 0.05091 0.05072 4.57854 R21 2.07031 -0.00097 0.00000 -0.00281 -0.00281 2.06750 R22 2.06056 0.00220 0.00000 0.00382 0.00378 2.06434 R23 2.89019 -0.00020 0.00000 -0.00068 -0.00068 2.88951 R24 4.33954 0.00333 0.00000 0.07189 0.07182 4.41135 R25 2.06414 0.00125 0.00000 0.00357 0.00357 2.06771 R26 2.06301 0.00113 0.00000 0.00323 0.00323 2.06624 R27 2.06752 0.00019 0.00000 0.00055 0.00055 2.06808 R28 3.04276 -0.00808 0.00000 -0.01580 -0.01573 3.02704 R29 3.01743 -0.00617 0.00000 -0.01344 -0.01346 3.00397 R30 2.74119 -0.00418 0.00000 -0.00549 -0.00551 2.73568 R31 2.74882 -0.00402 0.00000 -0.00483 -0.00466 2.74415 R32 2.72026 0.00779 0.00000 0.00770 0.00770 2.72796 R33 3.12079 -0.00076 0.00000 -0.00178 -0.00178 3.11901 R34 2.72000 0.00814 0.00000 0.00803 0.00803 2.72803 R35 3.15982 -0.00313 0.00000 -0.00861 -0.00869 3.15113 A1 1.88764 0.00072 0.00000 0.00826 0.00830 1.89595 A2 1.91177 -0.00051 0.00000 -0.01193 -0.01221 1.89957 A3 1.90709 -0.00073 0.00000 -0.00674 -0.00676 1.90032 A4 1.86225 0.00003 0.00000 0.00405 0.00430 1.86656 A5 1.87813 0.00113 0.00000 0.01121 0.01116 1.88929 A6 2.01267 -0.00049 0.00000 -0.00316 -0.00333 2.00934 A7 1.89595 0.00150 0.00000 0.01734 0.01706 1.91301 A8 1.91154 -0.00055 0.00000 -0.00614 -0.00607 1.90547 A9 1.91692 -0.00121 0.00000 -0.01004 -0.01004 1.90689 A10 1.90458 0.00014 0.00000 -0.00003 0.00016 1.90474 A11 1.92110 -0.00041 0.00000 -0.00175 -0.00170 1.91939 A12 1.91358 0.00054 0.00000 0.00076 0.00067 1.91426 A13 2.58516 -0.00044 0.00000 -0.00184 -0.00190 2.58326 A14 1.91911 -0.00083 0.00000 -0.00463 -0.00464 1.91446 A15 1.91073 -0.00020 0.00000 -0.00073 -0.00074 1.91000 A16 1.91972 -0.00109 0.00000 -0.00750 -0.00752 1.91220 A17 1.90417 0.00075 0.00000 0.00632 0.00632 1.91049 A18 1.90765 0.00086 0.00000 0.00428 0.00425 1.91191 A19 1.90228 0.00053 0.00000 0.00245 0.00244 1.90472 A20 1.92601 -0.00061 0.00000 -0.00358 -0.00372 1.92228 A21 1.91661 0.00083 0.00000 0.01643 0.01591 1.93251 A22 1.88794 -0.00071 0.00000 -0.01140 -0.01122 1.87672 A23 1.89320 0.00016 0.00000 0.01166 0.01175 1.90495 A24 1.92071 -0.00033 0.00000 -0.01005 -0.01018 1.91053 A25 1.91953 0.00067 0.00000 -0.00309 -0.00287 1.91666 A26 2.70651 -0.00034 0.00000 0.00802 0.00742 2.71393 A27 1.85604 0.00066 0.00000 0.02412 0.02364 1.87968 A28 1.84147 -0.00181 0.00000 -0.02245 -0.02232 1.81915 A29 1.99828 0.00216 0.00000 0.01843 0.01856 2.01684 A30 1.88488 0.00039 0.00000 -0.00811 -0.00782 1.87706 A31 1.93115 -0.00218 0.00000 -0.00559 -0.00614 1.92500 A32 1.94553 0.00076 0.00000 -0.00700 -0.00696 1.93857 A33 2.12629 0.00157 0.00000 0.01006 0.01002 2.13631 A34 2.57804 0.00032 0.00000 0.00247 0.00212 2.58017 A35 1.08617 -0.00140 0.00000 -0.00825 -0.00821 1.07795 A36 1.92517 -0.00034 0.00000 -0.00813 -0.00804 1.91713 A37 1.91323 0.00073 0.00000 0.02096 0.02068 1.93391 A38 1.92995 0.00001 0.00000 -0.00099 -0.00096 1.92899 A39 1.88376 0.00028 0.00000 -0.00087 -0.00086 1.88290 A40 1.91916 0.00017 0.00000 -0.00261 -0.00271 1.91645 A41 1.89167 -0.00084 0.00000 -0.00820 -0.00805 1.88361 A42 2.76063 -0.00229 0.00000 -0.00473 -0.00491 2.75572 A43 1.92227 0.00109 0.00000 0.00738 0.00737 1.92964 A44 1.93048 0.00026 0.00000 0.00183 0.00182 1.93229 A45 1.94960 -0.00017 0.00000 -0.00205 -0.00204 1.94756 A46 1.88290 -0.00045 0.00000 -0.00072 -0.00074 1.88216 A47 1.88932 -0.00055 0.00000 -0.00382 -0.00382 1.88550 A48 1.88738 -0.00023 0.00000 -0.00287 -0.00287 1.88450 A49 2.43827 0.00077 0.00000 0.00947 0.00935 2.44761 A50 1.65602 0.00034 0.00000 0.00194 0.00174 1.65775 A51 2.17788 -0.00111 0.00000 -0.01441 -0.01426 2.16362 A52 1.99419 -0.00084 0.00000 -0.01644 -0.01696 1.97723 A53 1.27647 -0.00055 0.00000 -0.01432 -0.01416 1.26231 A54 1.89483 0.00041 0.00000 0.02124 0.02087 1.91570 A55 1.68298 -0.00090 0.00000 -0.00905 -0.00927 1.67372 A56 1.85332 0.00194 0.00000 0.00980 0.00949 1.86281 A57 2.03526 -0.00215 0.00000 -0.01271 -0.01257 2.02268 A58 1.77210 0.00439 0.00000 0.02651 0.02642 1.79852 A59 2.11145 -0.00030 0.00000 -0.00202 -0.00197 2.10948 A60 1.81391 0.00054 0.00000 0.00722 0.00703 1.82094 A61 1.83335 -0.00347 0.00000 -0.02239 -0.02232 1.81103 A62 1.85779 0.00192 0.00000 0.01467 0.01453 1.87232 A63 2.06814 -0.00276 0.00000 -0.02314 -0.02306 2.04509 A64 1.75395 0.00171 0.00000 0.01872 0.01794 1.77189 A65 2.11747 0.00024 0.00000 -0.00406 -0.00409 2.11338 A66 1.78187 0.00070 0.00000 0.01507 0.01481 1.79668 A67 1.82348 -0.00119 0.00000 -0.01209 -0.01158 1.81189 A68 1.73909 0.00062 0.00000 0.02267 0.02155 1.76064 D1 -3.01209 -0.00096 0.00000 -0.00537 -0.00549 -3.01758 D2 -0.93337 -0.00022 0.00000 0.00130 0.00128 -0.93209 D3 1.16909 -0.00065 0.00000 -0.00787 -0.00778 1.16131 D4 1.24779 -0.00111 0.00000 -0.00836 -0.00858 1.23921 D5 -2.95668 -0.00038 0.00000 -0.00168 -0.00181 -2.95848 D6 -0.85421 -0.00081 0.00000 -0.01085 -0.01087 -0.86508 D7 -0.97243 0.00039 0.00000 0.00891 0.00875 -0.96368 D8 1.10629 0.00113 0.00000 0.01559 0.01552 1.12181 D9 -3.07443 0.00069 0.00000 0.00642 0.00646 -3.06797 D10 1.11848 0.00007 0.00000 0.00902 0.00912 1.12760 D11 -3.07297 0.00037 0.00000 0.01348 0.01357 -3.05941 D12 -0.98319 0.00023 0.00000 0.01142 0.01151 -0.97168 D13 -3.10938 -0.00014 0.00000 0.00143 0.00137 -3.10801 D14 -1.01765 0.00015 0.00000 0.00589 0.00582 -1.01184 D15 1.07213 0.00001 0.00000 0.00383 0.00376 1.07589 D16 -0.93981 -0.00005 0.00000 0.00653 0.00650 -0.93330 D17 1.15192 0.00024 0.00000 0.01098 0.01095 1.16287 D18 -3.04148 0.00010 0.00000 0.00892 0.00889 -3.03259 D19 -2.79040 -0.00091 0.00000 -0.04590 -0.04581 -2.83620 D20 -0.70424 -0.00057 0.00000 -0.02337 -0.02338 -0.72761 D21 1.39077 0.00031 0.00000 -0.02437 -0.02443 1.36634 D22 1.45342 -0.00150 0.00000 -0.05172 -0.05163 1.40180 D23 -2.74360 -0.00116 0.00000 -0.02919 -0.02920 -2.77280 D24 -0.64859 -0.00029 0.00000 -0.03019 -0.03025 -0.67885 D25 -0.63098 -0.00266 0.00000 -0.06684 -0.06678 -0.69776 D26 1.45518 -0.00231 0.00000 -0.04431 -0.04436 1.41083 D27 -2.73300 -0.00144 0.00000 -0.04531 -0.04541 -2.77841 D28 0.91662 -0.00139 0.00000 -0.03598 -0.03609 0.88053 D29 -1.08265 -0.00130 0.00000 -0.02732 -0.02723 -1.10988 D30 3.05475 -0.00230 0.00000 -0.01379 -0.01367 3.04107 D31 2.96230 -0.00030 0.00000 -0.02355 -0.02366 2.93865 D32 0.96303 -0.00022 0.00000 -0.01489 -0.01480 0.94824 D33 -1.18276 -0.00122 0.00000 -0.00136 -0.00124 -1.18400 D34 -1.24526 0.00024 0.00000 -0.01236 -0.01224 -1.25750 D35 3.03866 0.00033 0.00000 -0.00370 -0.00338 3.03528 D36 0.89286 -0.00067 0.00000 0.00983 0.01018 0.90304 D37 0.53099 0.00061 0.00000 0.02234 0.02246 0.55345 D38 -1.55209 0.00032 0.00000 0.01958 0.01960 -1.53249 D39 2.63040 -0.00018 0.00000 0.01975 0.01972 2.65013 D40 -0.02421 0.00005 0.00000 -0.01405 -0.01408 -0.03828 D41 -1.61660 0.00133 0.00000 0.00687 0.00742 -1.60917 D42 -0.15226 -0.00013 0.00000 -0.01681 -0.01669 -0.16895 D43 1.95385 -0.00028 0.00000 -0.00410 -0.00396 1.94989 D44 -2.22794 -0.00018 0.00000 -0.01103 -0.01089 -2.23883 D45 -0.96402 0.00202 0.00000 0.07707 0.07756 -0.88647 D46 1.08350 0.00148 0.00000 0.05476 0.05496 1.13846 D47 -0.44307 0.00159 0.00000 0.05383 0.05421 -0.38886 D48 3.05300 -0.00011 0.00000 0.03684 0.03689 3.08989 D49 1.52643 0.00001 0.00000 0.03591 0.03614 1.56257 D50 -1.09647 -0.00027 0.00000 0.01944 0.01963 -1.07684 D51 -2.62303 -0.00016 0.00000 0.01851 0.01887 -2.60416 D52 1.12542 -0.00068 0.00000 -0.07394 -0.07378 1.05164 D53 -0.94649 -0.00127 0.00000 -0.08086 -0.08056 -1.02705 D54 -3.03108 -0.00070 0.00000 -0.08336 -0.08316 -3.11424 D55 -3.06094 0.00006 0.00000 -0.03377 -0.03400 -3.09494 D56 1.15033 -0.00053 0.00000 -0.04068 -0.04078 1.10956 D57 -0.93426 0.00005 0.00000 -0.04319 -0.04338 -0.97764 D58 -0.96312 -0.00041 0.00000 -0.05244 -0.05241 -1.01552 D59 -3.03503 -0.00100 0.00000 -0.05935 -0.05918 -3.09421 D60 1.16356 -0.00043 0.00000 -0.06186 -0.06178 1.10178 D61 0.82693 0.00136 0.00000 0.04304 0.04348 0.87041 D62 -2.48214 0.00123 0.00000 0.01850 0.01890 -2.46324 D63 -2.96207 0.00118 0.00000 0.04269 0.04270 -2.91937 D64 0.01205 0.00105 0.00000 0.01814 0.01812 0.03016 D65 -0.03226 -0.00099 0.00000 -0.03802 -0.03787 -0.07012 D66 1.84392 -0.00032 0.00000 -0.01359 -0.01347 1.83045 D67 -1.88943 -0.00182 0.00000 -0.04434 -0.04421 -1.93365 D68 -0.01326 -0.00115 0.00000 -0.01991 -0.01981 -0.03307 D69 -1.16087 0.00040 0.00000 -0.01071 -0.01053 -1.17140 D70 3.02497 0.00022 0.00000 -0.01253 -0.01238 3.01259 D71 0.94708 0.00033 0.00000 -0.00438 -0.00427 0.94281 D72 1.06257 0.00013 0.00000 0.01173 0.01160 1.07417 D73 -3.14082 0.00043 0.00000 0.01667 0.01656 -3.12426 D74 -1.03756 0.00020 0.00000 0.01291 0.01279 -1.02478 D75 -3.09041 -0.00019 0.00000 -0.00090 -0.00091 -3.09131 D76 -1.01061 0.00011 0.00000 0.00405 0.00405 -1.00656 D77 1.09264 -0.00011 0.00000 0.00028 0.00028 1.09292 D78 -1.03498 -0.00024 0.00000 -0.00823 -0.00811 -1.04310 D79 1.04481 0.00006 0.00000 -0.00329 -0.00316 1.04166 D80 -3.13512 -0.00017 0.00000 -0.00705 -0.00693 3.14114 D81 0.56854 0.00136 0.00000 0.06747 0.06766 0.63620 D82 -0.34865 0.00139 0.00000 -0.00940 -0.00914 -0.35778 D83 2.06252 0.00089 0.00000 -0.01453 -0.01441 2.04811 D84 -2.23997 -0.00144 0.00000 -0.03020 -0.03022 -2.27018 D85 2.99658 0.00139 0.00000 0.01848 0.01857 3.01516 D86 -0.87544 0.00088 0.00000 0.01335 0.01330 -0.86214 D87 1.10526 -0.00145 0.00000 -0.00232 -0.00251 1.10275 D88 -0.01831 -0.00162 0.00000 -0.02781 -0.02814 -0.04644 D89 -2.47893 -0.00122 0.00000 -0.01290 -0.01326 -2.49219 D90 1.83299 0.00028 0.00000 -0.00072 -0.00103 1.83196 D91 2.99164 -0.00150 0.00000 -0.04423 -0.04423 2.94740 D92 0.53102 -0.00110 0.00000 -0.02932 -0.02936 0.50166 D93 -1.44025 0.00040 0.00000 -0.01714 -0.01713 -1.45738 D94 0.16988 -0.00244 0.00000 -0.03400 -0.03402 0.13587 D95 -2.20225 -0.00103 0.00000 -0.02346 -0.02337 -2.22563 D96 2.03125 0.00325 0.00000 0.00120 0.00126 2.03251 D97 1.31517 0.00072 0.00000 0.00957 0.00943 1.32460 D98 -2.53095 -0.00110 0.00000 -0.01464 -0.01477 -2.54572 D99 -0.51601 -0.00196 0.00000 -0.02061 -0.02035 -0.53635 D100 0.01789 0.00158 0.00000 0.02707 0.02724 0.04513 D101 2.45495 -0.00025 0.00000 0.00285 0.00304 2.45800 D102 -1.81329 -0.00111 0.00000 -0.00311 -0.00253 -1.81582 D103 -0.32540 -0.00262 0.00000 -0.06547 -0.06565 -0.39106 D104 1.58606 0.00010 0.00000 -0.04035 -0.04037 1.54569 D105 -2.47731 0.00016 0.00000 -0.04324 -0.04327 -2.52058 Item Value Threshold Converged? Maximum Force 0.008136 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.314260 0.001800 NO RMS Displacement 0.067886 0.001200 NO Predicted change in Energy=-2.478589D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.427407 0.301213 -0.017330 2 6 0 -0.387211 -1.449460 0.420827 3 1 0 0.585501 -1.697378 0.850707 4 1 0 -1.166257 -1.652548 1.157755 5 1 0 -0.562831 -2.048607 -0.474222 6 6 0 -2.109261 0.730745 -0.528197 7 1 0 -2.790506 0.617183 0.316727 8 1 0 -2.130221 1.765270 -0.875799 9 1 0 -2.423213 0.073804 -1.341173 10 6 0 0.642643 0.569166 -1.448998 11 1 0 0.882578 1.627093 -1.544998 12 1 0 1.567182 0.000395 -1.351320 13 1 0 0.096503 0.238355 -2.334029 14 6 0 -0.010063 1.285869 1.453857 15 1 0 0.909465 0.877616 1.876348 16 1 0 -0.820232 1.072996 2.158877 17 6 0 0.135853 2.796023 1.220418 18 1 0 -0.805168 3.205897 0.841629 19 1 0 0.912947 3.000965 0.480513 20 6 0 0.523943 3.504135 2.518880 21 1 0 1.489518 3.139200 2.881819 22 1 0 0.611581 4.582388 2.360053 23 1 0 -0.218454 3.337898 3.305567 24 7 0 2.963226 0.955820 0.735359 25 8 0 3.061333 3.109425 -0.426150 26 8 0 2.408268 -1.014798 2.082729 27 16 0 3.902644 1.996670 -0.039250 28 16 0 3.432216 -0.491548 1.195903 29 8 0 5.206549 2.219958 0.538575 30 8 0 4.834444 -0.667557 1.490510 31 9 0 4.229706 1.219137 -1.457928 32 9 0 3.204636 -1.375194 -0.199789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805119 0.000000 3 H 2.402880 1.091984 0.000000 4 H 2.396644 1.091429 1.779029 0.000000 5 H 2.397654 1.091298 1.788146 1.784470 0.000000 6 C 1.809452 2.935881 3.880580 3.067861 3.181062 7 H 2.407420 3.171384 4.127923 2.914994 3.562944 8 H 2.404165 3.879924 4.727144 4.092193 4.142901 9 H 2.405726 3.093588 4.122352 3.287076 2.952500 10 C 1.807340 2.937975 3.229416 3.873408 3.042383 11 H 2.409936 3.865491 4.108499 4.717907 4.092255 12 H 2.418348 3.010355 2.948738 4.061941 3.082964 13 H 2.376032 3.266792 3.758820 4.166848 3.020563 14 C 1.818822 2.948121 3.101330 3.171554 3.891243 15 H 2.388615 3.035654 2.790607 3.350631 4.031826 16 H 2.342187 3.093721 3.370810 2.924135 4.091927 17 C 2.841366 4.351674 4.530951 4.635644 5.179807 18 H 3.052492 4.692986 5.096680 4.882090 5.422177 19 H 3.055005 4.636837 4.724266 5.141685 5.346739 20 C 4.194775 5.456201 5.462813 5.594713 6.400990 21 H 4.487074 5.534835 5.323077 5.743377 6.510644 22 H 5.005987 6.414154 6.458658 6.593986 7.306330 23 H 4.506302 5.591869 5.659212 5.515068 6.589373 24 N 3.534324 4.136392 3.564596 4.902513 4.787771 25 O 4.497165 5.778690 5.555669 6.561833 6.304139 26 O 3.766057 3.281090 2.303535 3.746936 4.053910 27 S 4.650204 5.521806 5.043952 6.359510 6.041022 28 S 4.122753 4.013273 3.110783 4.742924 4.601538 29 O 5.977631 6.690937 6.066055 7.482802 7.247907 30 O 5.558703 5.387140 4.418529 6.090102 5.907458 31 F 4.960505 5.653942 5.207311 6.648668 5.883387 32 F 4.004418 3.645826 2.840284 4.585254 3.837005 6 7 8 9 10 6 C 0.000000 7 H 1.091278 0.000000 8 H 1.091562 1.782189 0.000000 9 H 1.091360 1.782918 1.778616 0.000000 10 C 2.906365 3.860907 3.073759 3.107488 0.000000 11 H 3.284574 4.239986 3.089317 3.658211 1.089035 12 H 3.837601 4.706618 4.124524 3.991084 1.089869 13 H 2.892900 3.937618 3.068583 2.713265 1.091322 14 C 2.939955 3.077510 3.186250 3.886462 3.060434 15 H 3.862139 4.023683 4.195465 4.701627 3.350263 16 H 2.999850 2.735555 3.377066 3.977221 3.925635 17 C 3.516186 3.758667 3.254484 4.530016 3.513049 18 H 3.115038 3.304320 2.603984 4.146408 3.780936 19 H 3.912178 4.407358 3.553505 4.797580 3.116043 20 C 4.889799 4.916253 4.646728 5.945831 4.936820 21 H 5.511812 5.590963 5.395358 6.522253 5.106687 22 H 5.529930 5.610011 5.091598 6.575437 5.533154 23 H 5.007010 4.790711 4.859201 6.091590 5.568955 24 N 5.232338 5.778872 5.403170 5.839835 3.210300 25 O 5.692413 6.403682 5.381558 6.335022 3.653655 26 O 5.501993 5.727947 6.089298 6.020911 4.254347 27 S 6.163168 6.843096 6.094983 6.738612 3.827893 28 S 5.930809 6.381576 6.350266 6.406437 3.987773 29 O 7.541673 8.159105 7.485679 8.145717 5.244502 30 O 7.365153 7.821010 7.747556 7.825704 5.267010 31 F 6.425374 7.266025 6.409821 6.751797 3.645486 32 F 5.725411 6.338618 6.227375 5.922419 3.450343 11 12 13 14 15 11 H 0.000000 12 H 1.775484 0.000000 13 H 1.780191 1.784724 0.000000 14 C 3.147439 3.465424 3.931504 0.000000 15 H 3.502578 3.408805 4.335532 1.091192 0.000000 16 H 4.114035 4.378551 4.660819 1.094871 1.763476 17 C 3.093788 4.059320 4.379190 1.535041 2.170024 18 H 3.322213 4.551079 4.438932 2.166454 3.071075 19 H 2.447681 3.575899 4.027436 2.177361 2.541058 20 C 4.490769 5.323813 5.865044 2.517963 2.731313 21 H 4.717155 5.270446 6.128659 2.778966 2.542084 22 H 4.904756 5.973452 6.416411 3.474862 3.748071 23 H 5.259953 6.001169 6.442935 2.771837 3.060695 24 N 3.159072 2.686263 4.260752 3.076625 2.350725 25 O 2.862883 3.571343 4.546786 4.036490 3.861736 26 O 4.740014 3.678415 5.140273 3.396598 2.422857 27 S 3.394800 3.340812 4.779581 4.247809 3.725711 28 S 4.301376 3.195106 4.911228 3.882659 2.949897 29 O 4.836268 4.662955 6.187986 5.378039 4.696429 30 O 5.486072 4.381457 6.155962 5.223646 4.235788 31 F 3.373022 2.930142 4.337379 5.143791 4.717842 32 F 4.026819 2.428893 4.101099 4.488885 3.827964 16 17 18 19 20 16 H 0.000000 17 C 2.182573 0.000000 18 H 2.506918 1.094074 0.000000 19 H 3.088346 1.092399 1.767575 0.000000 20 C 2.801222 1.529065 2.160706 2.135285 0.000000 21 H 3.182262 2.170353 3.071222 2.473421 1.094183 22 H 3.795575 2.171678 2.491488 2.474751 1.093405 23 H 2.608988 2.183348 2.536267 3.061784 1.094379 24 N 4.044093 3.408177 4.390323 2.907096 3.952841 25 O 5.088807 3.371623 4.070184 2.334387 3.907345 26 O 3.845503 4.519935 5.448006 4.574870 4.915451 27 S 5.290605 4.051474 4.939805 3.196412 4.498010 28 S 4.632325 4.655613 5.634894 4.365334 5.116034 29 O 6.345312 5.148662 6.099562 4.364442 5.243807 30 O 5.954125 5.843466 6.872403 5.464091 6.086130 31 F 6.213253 5.140013 5.880912 4.234779 5.896515 32 F 5.268444 5.369680 6.176526 4.986523 6.195572 21 22 23 24 25 21 H 0.000000 22 H 1.767994 0.000000 23 H 1.770935 1.769664 0.000000 24 N 3.397978 4.617560 4.733218 0.000000 25 O 3.662533 3.991721 4.973421 2.448824 0.000000 26 O 4.328781 5.885022 5.228858 2.450862 4.871364 27 S 3.957423 4.824281 5.474499 1.601840 1.447660 28 S 4.449576 5.920815 5.695852 1.589631 3.966814 29 O 4.489111 5.478375 6.191663 2.582491 2.514717 30 O 5.255062 6.793424 6.698499 2.589800 4.591634 31 F 5.479843 6.243337 6.853186 2.546333 2.450071 32 F 5.728672 6.983516 6.798404 2.523174 4.492614 26 27 28 29 30 26 O 0.000000 27 S 3.975538 0.000000 28 S 1.452144 2.817470 0.000000 29 O 4.547355 1.443574 3.306448 0.000000 30 O 2.521435 3.210378 1.443612 3.063068 0.000000 31 F 4.565562 1.650507 3.256571 2.437598 3.552269 32 F 2.444172 3.447094 1.667506 4.180664 2.452373 31 32 31 F 0.000000 32 F 3.060104 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.440457 -0.460843 -0.415764 2 6 0 -2.438524 -2.196197 0.081223 3 1 0 -1.468128 -2.453211 0.510993 4 1 0 -3.215352 -2.355174 0.831212 5 1 0 -2.636914 -2.820718 -0.791443 6 6 0 -4.116121 -0.007742 -0.926614 7 1 0 -4.792009 -0.076023 -0.072565 8 1 0 -4.115297 1.014670 -1.308949 9 1 0 -4.453429 -0.683852 -1.714120 10 6 0 -1.377629 -0.267618 -1.864742 11 1 0 -1.113087 0.780278 -1.998641 12 1 0 -0.466243 -0.855234 -1.755667 13 1 0 -1.939833 -0.614627 -2.733360 14 6 0 -1.985734 0.562371 1.017545 15 1 0 -1.072449 0.146214 1.445827 16 1 0 -2.794208 0.393302 1.736243 17 6 0 -1.805525 2.059765 0.731737 18 1 0 -2.739848 2.479543 0.347257 19 1 0 -1.030631 2.220543 -0.021275 20 6 0 -1.388342 2.801564 2.002064 21 1 0 -0.428534 2.425551 2.368969 22 1 0 -1.276141 3.871376 1.805981 23 1 0 -2.127179 2.680186 2.800221 24 7 0 0.971881 0.135577 0.285435 25 8 0 1.111206 2.245724 -0.949316 26 8 0 0.382014 -1.774288 1.703601 27 16 0 1.928933 1.126392 -0.532019 28 16 0 1.410006 -1.306479 0.790854 29 8 0 3.243184 1.337055 0.026794 30 8 0 2.810253 -1.506726 1.079345 31 9 0 2.223863 0.293667 -1.926207 32 9 0 1.148129 -2.230869 -0.572048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4965769 0.3008334 0.2535605 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1869.8098757366 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1869.7367067350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1869.7609643827 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.82D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.009643 -0.000079 0.012392 Ang= 1.80 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 16609827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2352. Iteration 1 A*A^-1 deviation from orthogonality is 6.86D-15 for 2331 933. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 977. Iteration 1 A^-1*A deviation from orthogonality is 3.93D-07 for 1166 1121. Iteration 2 A*A^-1 deviation from unit magnitude is 8.88D-15 for 394. Iteration 2 A*A^-1 deviation from orthogonality is 5.03D-15 for 1189 394. Iteration 2 A^-1*A deviation from unit magnitude is 1.22D-15 for 784. Iteration 2 A^-1*A deviation from orthogonality is 4.44D-16 for 2349 2168. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04252 SCF Done: E(RB3LYP) = -1931.62073829 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.22 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.002648801 0.000104151 -0.000331164 2 6 0.000413816 0.000611034 0.000535717 3 1 -0.001858562 -0.000273656 -0.000747542 4 1 -0.000130366 -0.000413269 0.000092920 5 1 -0.000196933 -0.000151142 -0.000062241 6 6 0.000927143 0.000420984 0.000792970 7 1 -0.000048506 0.000156146 -0.000077901 8 1 -0.000005491 0.000008758 -0.000097212 9 1 0.000170388 -0.000245516 0.000127631 10 6 0.003338384 0.001070729 0.002417854 11 1 -0.000719701 0.001207137 -0.000705230 12 1 -0.002233158 0.000257190 -0.000194753 13 1 0.000518503 -0.000434588 -0.000486685 14 6 0.002509717 0.000900880 -0.001172958 15 1 -0.002702248 -0.000186412 -0.000664853 16 1 -0.000301390 0.000485601 0.000527679 17 6 -0.000127990 -0.000208895 0.001298434 18 1 -0.000097335 0.000220282 -0.000547342 19 1 -0.002220998 -0.002484589 -0.000640924 20 6 -0.000397911 -0.000502692 -0.000249253 21 1 0.000064472 0.000084328 0.000196399 22 1 0.000104467 0.000032805 0.000034993 23 1 -0.000025742 0.000090490 0.000259703 24 7 0.002591104 -0.000198569 -0.003198619 25 8 0.003992388 -0.000184818 -0.000382822 26 8 0.005209935 0.000166755 -0.001578138 27 16 -0.008476523 -0.001267987 -0.000410747 28 16 -0.007719404 -0.000551452 -0.001106013 29 8 0.003737201 0.000904552 0.001261678 30 8 0.004488772 -0.001410066 0.000768091 31 9 -0.000637613 -0.000036437 0.000584449 32 9 0.002482382 0.001828267 0.003755875 ------------------------------------------------------------------- Cartesian Forces: Max 0.008476523 RMS 0.001861355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004685792 RMS 0.000861689 Search for a local minimum. Step number 2 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-03 DEPred=-2.48D-03 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D-01 1.0998D+00 Trust test= 9.06D-01 RLast= 3.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00389 0.00399 0.00472 0.00919 Eigenvalues --- 0.01033 0.01338 0.01782 0.01887 0.02170 Eigenvalues --- 0.02631 0.03027 0.03148 0.03288 0.03724 Eigenvalues --- 0.04069 0.04116 0.04601 0.04716 0.04908 Eigenvalues --- 0.05017 0.05427 0.05480 0.05597 0.05680 Eigenvalues --- 0.05969 0.06130 0.06170 0.06262 0.06530 Eigenvalues --- 0.06870 0.06933 0.07203 0.08209 0.08306 Eigenvalues --- 0.09460 0.09833 0.10002 0.10960 0.11099 Eigenvalues --- 0.11403 0.11740 0.12908 0.13089 0.13239 Eigenvalues --- 0.14027 0.14991 0.15938 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16100 0.16882 Eigenvalues --- 0.17752 0.18381 0.19941 0.20420 0.22040 Eigenvalues --- 0.23544 0.24475 0.24805 0.25174 0.28593 Eigenvalues --- 0.29476 0.30071 0.32441 0.33156 0.34092 Eigenvalues --- 0.34193 0.34341 0.34511 0.34576 0.34598 Eigenvalues --- 0.34619 0.34669 0.34695 0.34699 0.34712 Eigenvalues --- 0.34714 0.34954 0.37894 0.42410 0.45895 Eigenvalues --- 0.46932 0.81683 0.92166 0.98442 1.00819 RFO step: Lambda=-1.15084691D-03 EMin= 3.76815845D-03 Quartic linear search produced a step of 0.08032. Iteration 1 RMS(Cart)= 0.01659151 RMS(Int)= 0.00015330 Iteration 2 RMS(Cart)= 0.00015325 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41118 0.00031 -0.00057 0.00081 0.00023 3.41141 R2 3.41937 -0.00109 -0.00134 -0.00791 -0.00925 3.41012 R3 3.41538 0.00024 -0.00016 0.00206 0.00189 3.41727 R4 3.43708 -0.00244 0.00083 -0.00637 -0.00557 3.43150 R5 2.06355 -0.00013 0.00011 0.00028 0.00042 2.06397 R6 2.06250 0.00023 0.00002 0.00077 0.00079 2.06330 R7 2.06226 0.00017 0.00004 0.00061 0.00065 2.06291 R8 4.35305 0.00166 0.00476 0.07346 0.07828 4.43134 R9 2.06222 -0.00006 0.00006 -0.00003 0.00003 2.06225 R10 2.06275 0.00005 0.00011 0.00041 0.00052 2.06327 R11 2.06237 0.00001 0.00006 0.00016 0.00021 2.06259 R12 2.05798 0.00108 -0.00012 0.00301 0.00289 2.06087 R13 2.05955 -0.00097 0.00044 -0.00235 -0.00196 2.05760 R14 2.06230 0.00026 -0.00010 0.00059 0.00049 2.06279 R15 4.58994 0.00104 0.00794 0.04732 0.05521 4.64515 R16 2.06205 -0.00107 0.00034 -0.00122 -0.00090 2.06116 R17 2.06901 0.00047 -0.00025 0.00088 0.00064 2.06964 R18 2.90081 -0.00196 0.00013 -0.00764 -0.00757 2.89324 R19 4.44223 0.00019 0.00237 0.03634 0.03873 4.48096 R20 4.57854 0.00116 0.00407 0.04217 0.04623 4.62476 R21 2.06750 0.00036 -0.00023 0.00058 0.00035 2.06785 R22 2.06434 0.00001 0.00030 -0.00022 0.00008 2.06442 R23 2.88951 0.00000 -0.00005 -0.00014 -0.00020 2.88931 R24 4.41135 0.00172 0.00577 0.06396 0.06974 4.48110 R25 2.06771 0.00009 0.00029 0.00096 0.00125 2.06895 R26 2.06624 0.00004 0.00026 0.00073 0.00099 2.06723 R27 2.06808 0.00019 0.00004 0.00069 0.00074 2.06881 R28 3.02704 -0.00345 -0.00126 -0.00974 -0.01098 3.01606 R29 3.00397 -0.00050 -0.00108 -0.00313 -0.00417 2.99980 R30 2.73568 -0.00218 -0.00044 -0.00359 -0.00398 2.73171 R31 2.74415 -0.00278 -0.00037 -0.00445 -0.00482 2.73933 R32 2.72796 0.00403 0.00062 0.00575 0.00637 2.73433 R33 3.11901 -0.00062 -0.00014 -0.00189 -0.00204 3.11697 R34 2.72803 0.00469 0.00065 0.00651 0.00716 2.73519 R35 3.15113 -0.00459 -0.00070 -0.01547 -0.01621 3.13492 A1 1.89595 -0.00022 0.00067 0.00657 0.00724 1.90319 A2 1.89957 0.00047 -0.00098 0.00414 0.00312 1.90268 A3 1.90032 0.00031 -0.00054 0.00092 0.00025 1.90058 A4 1.86656 0.00081 0.00035 0.00556 0.00582 1.87238 A5 1.88929 0.00014 0.00090 0.00128 0.00222 1.89151 A6 2.00934 -0.00148 -0.00027 -0.01722 -0.01746 1.99188 A7 1.91301 -0.00034 0.00137 0.00448 0.00581 1.91882 A8 1.90547 0.00021 -0.00049 0.00206 0.00159 1.90705 A9 1.90689 0.00028 -0.00081 -0.00252 -0.00333 1.90356 A10 1.90474 0.00034 0.00001 0.00014 0.00011 1.90485 A11 1.91939 -0.00025 -0.00014 -0.00162 -0.00170 1.91769 A12 1.91426 -0.00024 0.00005 -0.00250 -0.00245 1.91180 A13 2.58326 0.00019 -0.00015 -0.00231 -0.00251 2.58074 A14 1.91446 0.00027 -0.00037 0.00104 0.00066 1.91512 A15 1.91000 0.00007 -0.00006 0.00045 0.00039 1.91039 A16 1.91220 -0.00045 -0.00060 -0.00474 -0.00535 1.90685 A17 1.91049 -0.00009 0.00051 0.00119 0.00169 1.91218 A18 1.91191 0.00006 0.00034 0.00090 0.00124 1.91314 A19 1.90472 0.00015 0.00020 0.00117 0.00136 1.90608 A20 1.92228 0.00009 -0.00030 0.00103 0.00058 1.92286 A21 1.93251 -0.00039 0.00128 0.00902 0.01026 1.94277 A22 1.87672 0.00046 -0.00090 -0.00284 -0.00371 1.87301 A23 1.90495 0.00079 0.00094 0.01171 0.01258 1.91753 A24 1.91053 -0.00035 -0.00082 -0.00699 -0.00779 1.90274 A25 1.91666 -0.00063 -0.00023 -0.01249 -0.01270 1.90397 A26 2.71393 0.00096 0.00060 0.00760 0.00820 2.72213 A27 1.87968 -0.00013 0.00190 0.00402 0.00591 1.88558 A28 1.81915 0.00071 -0.00179 0.00386 0.00200 1.82115 A29 2.01684 -0.00113 0.00149 -0.00985 -0.00834 2.00850 A30 1.87706 0.00004 -0.00063 0.00224 0.00166 1.87871 A31 1.92500 0.00076 -0.00049 0.00378 0.00319 1.92819 A32 1.93857 -0.00020 -0.00056 -0.00325 -0.00376 1.93481 A33 2.13631 0.00026 0.00080 0.00118 0.00203 2.13834 A34 2.58017 0.00076 0.00017 0.00736 0.00745 2.58761 A35 1.07795 -0.00074 -0.00066 -0.00894 -0.00954 1.06841 A36 1.91713 0.00019 -0.00065 0.00032 -0.00033 1.91680 A37 1.93391 -0.00063 0.00166 -0.01006 -0.00853 1.92538 A38 1.92899 -0.00002 -0.00008 0.00200 0.00198 1.93097 A39 1.88290 -0.00021 -0.00007 -0.00479 -0.00483 1.87807 A40 1.91645 -0.00003 -0.00022 0.00306 0.00281 1.91926 A41 1.88361 0.00070 -0.00065 0.00950 0.00888 1.89249 A42 2.75572 -0.00022 -0.00039 -0.00271 -0.00340 2.75232 A43 1.92964 0.00023 0.00059 0.00288 0.00347 1.93311 A44 1.93229 -0.00001 0.00015 0.00008 0.00022 1.93251 A45 1.94756 0.00024 -0.00016 0.00140 0.00123 1.94879 A46 1.88216 -0.00015 -0.00006 -0.00157 -0.00163 1.88052 A47 1.88550 -0.00021 -0.00031 -0.00180 -0.00211 1.88339 A48 1.88450 -0.00011 -0.00023 -0.00121 -0.00144 1.88307 A49 2.44761 -0.00062 0.00075 0.00013 0.00082 2.44843 A50 1.65775 0.00015 0.00014 0.00242 0.00253 1.66028 A51 2.16362 0.00043 -0.00115 -0.00290 -0.00397 2.15965 A52 1.97723 -0.00109 -0.00136 -0.01410 -0.01551 1.96171 A53 1.26231 -0.00081 -0.00114 -0.01420 -0.01522 1.24709 A54 1.91570 -0.00019 0.00168 0.00629 0.00787 1.92357 A55 1.67372 0.00036 -0.00074 0.00015 -0.00060 1.67311 A56 1.86281 0.00166 0.00076 0.01125 0.01199 1.87479 A57 2.02268 0.00015 -0.00101 -0.00117 -0.00215 2.02053 A58 1.79852 -0.00127 0.00212 -0.00220 -0.00014 1.79838 A59 2.10948 -0.00101 -0.00016 -0.00446 -0.00467 2.10481 A60 1.82094 -0.00020 0.00056 -0.00031 0.00025 1.82119 A61 1.81103 0.00038 -0.00179 -0.00410 -0.00590 1.80513 A62 1.87232 0.00026 0.00117 0.00700 0.00807 1.88039 A63 2.04509 0.00090 -0.00185 0.00358 0.00174 2.04683 A64 1.77189 -0.00116 0.00144 -0.00867 -0.00726 1.76462 A65 2.11338 -0.00047 -0.00033 -0.00090 -0.00123 2.11215 A66 1.79668 0.00092 0.00119 0.00388 0.00507 1.80176 A67 1.81189 -0.00070 -0.00093 -0.00813 -0.00907 1.80282 A68 1.76064 -0.00095 0.00173 -0.01444 -0.01282 1.74783 D1 -3.01758 -0.00024 -0.00044 -0.00602 -0.00642 -3.02401 D2 -0.93209 0.00010 0.00010 -0.00191 -0.00180 -0.93390 D3 1.16131 0.00010 -0.00063 -0.00522 -0.00584 1.15547 D4 1.23921 -0.00134 -0.00069 -0.01844 -0.01909 1.22012 D5 -2.95848 -0.00100 -0.00015 -0.01434 -0.01447 -2.97295 D6 -0.86508 -0.00100 -0.00087 -0.01765 -0.01850 -0.88358 D7 -0.96368 -0.00001 0.00070 -0.00027 0.00049 -0.96319 D8 1.12181 0.00032 0.00125 0.00384 0.00511 1.12692 D9 -3.06797 0.00033 0.00052 0.00052 0.00108 -3.06689 D10 1.12760 -0.00014 0.00073 0.00689 0.00759 1.13520 D11 -3.05941 -0.00005 0.00109 0.00926 0.01032 -3.04908 D12 -0.97168 -0.00010 0.00092 0.00809 0.00898 -0.96270 D13 -3.10801 0.00073 0.00011 0.01814 0.01826 -3.08975 D14 -1.01184 0.00082 0.00047 0.02051 0.02099 -0.99085 D15 1.07589 0.00078 0.00030 0.01933 0.01965 1.09554 D16 -0.93330 -0.00047 0.00052 0.00145 0.00199 -0.93131 D17 1.16287 -0.00038 0.00088 0.00382 0.00472 1.16759 D18 -3.03259 -0.00043 0.00071 0.00264 0.00338 -3.02921 D19 -2.83620 -0.00019 -0.00368 -0.01543 -0.01909 -2.85529 D20 -0.72761 0.00061 -0.00188 0.00581 0.00399 -0.72362 D21 1.36634 -0.00010 -0.00196 -0.00590 -0.00783 1.35851 D22 1.40180 -0.00061 -0.00415 -0.02831 -0.03247 1.36933 D23 -2.77280 0.00018 -0.00235 -0.00707 -0.00939 -2.78219 D24 -0.67885 -0.00052 -0.00243 -0.01877 -0.02121 -0.70006 D25 -0.69776 -0.00046 -0.00536 -0.02315 -0.02853 -0.72629 D26 1.41083 0.00034 -0.00356 -0.00191 -0.00545 1.40538 D27 -2.77841 -0.00037 -0.00365 -0.01361 -0.01727 -2.79568 D28 0.88053 0.00021 -0.00290 0.00226 -0.00060 0.87993 D29 -1.10988 -0.00011 -0.00219 -0.00374 -0.00592 -1.11580 D30 3.04107 0.00031 -0.00110 0.00346 0.00234 3.04341 D31 2.93865 0.00020 -0.00190 0.01133 0.00945 2.94810 D32 0.94824 -0.00012 -0.00119 0.00533 0.00414 0.95237 D33 -1.18400 0.00030 -0.00010 0.01253 0.01239 -1.17161 D34 -1.25750 0.00040 -0.00098 0.00826 0.00727 -1.25022 D35 3.03528 0.00008 -0.00027 0.00225 0.00196 3.03723 D36 0.90304 0.00050 0.00082 0.00946 0.01021 0.91325 D37 0.55345 -0.00038 0.00180 -0.01416 -0.01233 0.54112 D38 -1.53249 -0.00063 0.00157 -0.01945 -0.01784 -1.55033 D39 2.65013 -0.00041 0.00158 -0.01547 -0.01386 2.63627 D40 -0.03828 0.00002 -0.00113 0.01497 0.01379 -0.02450 D41 -1.60917 -0.00015 0.00060 0.02192 0.02260 -1.58657 D42 -0.16895 -0.00033 -0.00134 -0.01286 -0.01423 -0.18319 D43 1.94989 0.00005 -0.00032 0.00186 0.00167 1.95157 D44 -2.23883 -0.00027 -0.00087 -0.00708 -0.00794 -2.24677 D45 -0.88647 -0.00061 0.00623 0.00580 0.01215 -0.87432 D46 1.13846 -0.00084 0.00441 -0.00416 0.00034 1.13879 D47 -0.38886 -0.00023 0.00435 0.00737 0.01179 -0.37707 D48 3.08989 -0.00006 0.00296 0.00322 0.00621 3.09610 D49 1.56257 0.00055 0.00290 0.01475 0.01767 1.58024 D50 -1.07684 0.00016 0.00158 0.00290 0.00455 -1.07229 D51 -2.60416 0.00078 0.00152 0.01443 0.01601 -2.58816 D52 1.05164 -0.00013 -0.00593 -0.00659 -0.01251 1.03913 D53 -1.02705 0.00040 -0.00647 0.00542 -0.00107 -1.02812 D54 -3.11424 -0.00005 -0.00668 -0.00125 -0.00792 -3.12216 D55 -3.09494 -0.00053 -0.00273 -0.00550 -0.00829 -3.10323 D56 1.10956 0.00000 -0.00328 0.00650 0.00315 1.11270 D57 -0.97764 -0.00045 -0.00348 -0.00017 -0.00369 -0.98133 D58 -1.01552 -0.00012 -0.00421 -0.00234 -0.00657 -1.02209 D59 -3.09421 0.00041 -0.00475 0.00967 0.00487 -3.08935 D60 1.10178 -0.00004 -0.00496 0.00300 -0.00198 1.09980 D61 0.87041 -0.00088 0.00349 -0.00971 -0.00617 0.86424 D62 -2.46324 -0.00105 0.00152 -0.01231 -0.01075 -2.47399 D63 -2.91937 -0.00025 0.00343 -0.00411 -0.00066 -2.92003 D64 0.03016 -0.00041 0.00146 -0.00670 -0.00524 0.02493 D65 -0.07012 0.00004 -0.00304 -0.01101 -0.01407 -0.08420 D66 1.83045 -0.00026 -0.00108 -0.00445 -0.00553 1.82492 D67 -1.93365 0.00073 -0.00355 0.00078 -0.00280 -1.93644 D68 -0.03307 0.00042 -0.00159 0.00734 0.00574 -0.02733 D69 -1.17140 -0.00035 -0.00085 -0.04246 -0.04327 -1.21467 D70 3.01259 -0.00008 -0.00099 -0.03386 -0.03488 2.97770 D71 0.94281 -0.00031 -0.00034 -0.04004 -0.04039 0.90242 D72 1.07417 -0.00018 0.00093 -0.00813 -0.00725 1.06693 D73 -3.12426 -0.00023 0.00133 -0.00818 -0.00690 -3.13116 D74 -1.02478 -0.00022 0.00103 -0.00873 -0.00775 -1.03252 D75 -3.09131 0.00003 -0.00007 -0.00442 -0.00451 -3.09582 D76 -1.00656 -0.00002 0.00033 -0.00448 -0.00416 -1.01072 D77 1.09292 -0.00001 0.00002 -0.00502 -0.00501 1.08792 D78 -1.04310 0.00017 -0.00065 -0.00302 -0.00362 -1.04671 D79 1.04166 0.00011 -0.00025 -0.00308 -0.00327 1.03839 D80 3.14114 0.00012 -0.00056 -0.00362 -0.00412 3.13702 D81 0.63620 0.00017 0.00543 0.04316 0.04857 0.68477 D82 -0.35778 -0.00022 -0.00073 0.00446 0.00380 -0.35398 D83 2.04811 0.00018 -0.00116 0.00855 0.00744 2.05555 D84 -2.27018 -0.00008 -0.00243 0.00172 -0.00069 -2.27087 D85 3.01516 0.00004 0.00149 0.00710 0.00865 3.02380 D86 -0.86214 0.00044 0.00107 0.01118 0.01229 -0.84985 D87 1.10275 0.00018 -0.00020 0.00436 0.00416 1.10691 D88 -0.04644 0.00059 -0.00226 0.00994 0.00771 -0.03873 D89 -2.49219 0.00004 -0.00107 -0.00079 -0.00186 -2.49405 D90 1.83196 0.00123 -0.00008 0.01299 0.01290 1.84486 D91 2.94740 0.00031 -0.00355 0.00827 0.00477 2.95217 D92 0.50166 -0.00024 -0.00236 -0.00246 -0.00481 0.49685 D93 -1.45738 0.00095 -0.00138 0.01131 0.00996 -1.44742 D94 0.13587 0.00049 -0.00273 -0.00571 -0.00838 0.12749 D95 -2.22563 -0.00062 -0.00188 -0.01225 -0.01406 -2.23969 D96 2.03251 -0.00038 0.00010 -0.00410 -0.00395 2.02857 D97 1.32460 -0.00132 0.00076 -0.02475 -0.02400 1.30059 D98 -2.54572 -0.00006 -0.00119 -0.01116 -0.01234 -2.55806 D99 -0.53635 -0.00050 -0.00163 -0.01908 -0.02073 -0.55709 D100 0.04513 -0.00058 0.00219 -0.00972 -0.00756 0.03757 D101 2.45800 0.00068 0.00024 0.00388 0.00410 2.46210 D102 -1.81582 0.00024 -0.00020 -0.00405 -0.00429 -1.82011 D103 -0.39106 0.00006 -0.00527 -0.00648 -0.01162 -0.40268 D104 1.54569 0.00025 -0.00324 -0.00060 -0.00381 1.54187 D105 -2.52058 -0.00017 -0.00348 -0.00360 -0.00707 -2.52765 Item Value Threshold Converged? Maximum Force 0.004686 0.000450 NO RMS Force 0.000862 0.000300 NO Maximum Displacement 0.088777 0.001800 NO RMS Displacement 0.016567 0.001200 NO Predicted change in Energy=-5.983390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.442374 0.300928 -0.012241 2 6 0 -0.402822 -1.451674 0.418704 3 1 0 0.569983 -1.708967 0.843402 4 1 0 -1.181333 -1.659130 1.155601 5 1 0 -0.583768 -2.044085 -0.480180 6 6 0 -2.115236 0.743902 -0.523837 7 1 0 -2.798833 0.637797 0.320179 8 1 0 -2.126315 1.777495 -0.875505 9 1 0 -2.429820 0.085095 -1.335208 10 6 0 0.645258 0.584026 -1.428928 11 1 0 0.866277 1.647470 -1.526766 12 1 0 1.572216 0.020565 -1.335017 13 1 0 0.112000 0.248062 -2.320169 14 6 0 -0.015803 1.277745 1.457883 15 1 0 0.904483 0.870563 1.878528 16 1 0 -0.824942 1.069697 2.166042 17 6 0 0.125102 2.783323 1.218192 18 1 0 -0.816076 3.187497 0.833182 19 1 0 0.898290 2.977767 0.471330 20 6 0 0.511149 3.501112 2.511817 21 1 0 1.474999 3.138814 2.883860 22 1 0 0.601894 4.578365 2.344551 23 1 0 -0.233837 3.344486 3.298573 24 7 0 2.976477 0.950769 0.728271 25 8 0 3.082080 3.102987 -0.444322 26 8 0 2.439589 -1.024505 2.082325 27 16 0 3.910181 1.986198 -0.048516 28 16 0 3.456091 -0.487228 1.199502 29 8 0 5.219042 2.207498 0.527296 30 8 0 4.863413 -0.653527 1.494047 31 9 0 4.240933 1.201729 -1.461255 32 9 0 3.251615 -1.364644 -0.193474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.805240 0.000000 3 H 2.407627 1.092208 0.000000 4 H 2.398279 1.091850 1.779624 0.000000 5 H 2.395421 1.091643 1.787545 1.783551 0.000000 6 C 1.804557 2.939609 3.885397 3.076890 3.181222 7 H 2.403515 3.180639 4.138839 2.930889 3.569254 8 H 2.400236 3.882388 4.730759 4.102288 4.140073 9 H 2.397241 3.089755 4.118716 3.287121 2.944892 10 C 1.808339 2.942157 3.229082 3.879172 3.052474 11 H 2.412370 3.873004 4.119607 4.724553 4.101896 12 H 2.426296 3.023872 2.956563 4.075118 3.105125 13 H 2.374165 3.264287 3.748052 4.170260 3.020529 14 C 1.815874 2.946083 3.105025 3.174125 3.887573 15 H 2.390296 3.038572 2.799527 3.357469 4.034051 16 H 2.341428 3.096561 3.378782 2.931639 4.093446 17 C 2.828124 4.342014 4.529796 4.630991 5.166317 18 H 3.030953 4.675947 5.088873 4.871053 5.398920 19 H 3.032604 4.616883 4.712929 5.127755 5.321735 20 C 4.185840 5.454040 5.471014 5.597492 6.395318 21 H 4.485233 5.538572 5.336994 5.750065 6.512889 22 H 4.994140 6.409345 6.464132 6.595441 7.296694 23 H 4.502024 5.596905 5.675506 5.525056 6.590760 24 N 3.557977 4.157791 3.588686 4.927634 4.806751 25 O 4.523274 5.799508 5.578868 6.588945 6.319184 26 O 3.801275 3.321056 2.344962 3.791127 4.092269 27 S 4.667568 5.535274 5.060305 6.376663 6.051867 28 S 4.157829 4.053518 3.154215 4.783407 4.643878 29 O 5.998145 6.708702 6.087066 7.504025 7.263854 30 O 5.597433 5.433841 4.468874 6.137161 5.958440 31 F 4.984420 5.669149 5.221060 6.665839 5.897080 32 F 4.056171 3.706379 2.895655 4.643033 3.905638 6 7 8 9 10 6 C 0.000000 7 H 1.091295 0.000000 8 H 1.091836 1.783494 0.000000 9 H 1.091473 1.783803 1.779792 0.000000 10 C 2.909481 3.863163 3.067941 3.116701 0.000000 11 H 3.272877 4.226544 3.065396 3.652666 1.090566 12 H 3.844286 4.714522 4.120326 4.002557 1.088833 13 H 2.904006 3.949213 3.071852 2.730853 1.091580 14 C 2.935953 3.073949 3.185704 3.879594 3.041697 15 H 3.860842 4.024572 4.194395 4.697088 3.329950 16 H 3.001075 2.736785 3.383128 3.975403 3.914227 17 C 3.494713 3.736189 3.234832 4.508649 3.480620 18 H 3.082283 3.270393 2.573799 4.114728 3.745758 19 H 3.880959 4.378016 3.521768 4.765233 3.066757 20 C 4.869835 4.894673 4.626124 5.926050 4.904778 21 H 5.498889 5.576126 5.381029 6.509481 5.080900 22 H 5.505774 5.584899 5.065250 6.551442 5.495068 23 H 4.991344 4.772442 4.843538 6.076010 5.544566 24 N 5.247486 5.798164 5.412399 5.851102 3.197279 25 O 5.708213 6.422364 5.391681 6.346841 3.640428 26 O 5.537669 5.771436 6.119431 6.051602 4.258626 27 S 6.170485 6.853101 6.096454 6.742803 3.812000 28 S 5.960307 6.415837 6.371646 6.433992 3.994623 29 O 7.552392 8.172709 7.490462 8.153441 5.232778 30 O 7.397716 7.858466 7.770517 7.857575 5.279029 31 F 6.441214 7.283531 6.420004 6.764740 3.648490 32 F 5.775655 6.393866 6.265806 5.973609 3.480913 11 12 13 14 15 11 H 0.000000 12 H 1.783798 0.000000 13 H 1.776729 1.776095 0.000000 14 C 3.134149 3.450013 3.917941 0.000000 15 H 3.493003 3.390462 4.317939 1.090717 0.000000 16 H 4.102545 4.370865 4.656076 1.095208 1.764434 17 C 3.061747 4.030613 4.352899 1.531036 2.168439 18 H 3.281973 4.520452 4.409675 2.162832 3.069406 19 H 2.400646 3.530171 3.982714 2.167701 2.533881 20 C 4.457831 5.295111 5.838643 2.516310 2.734146 21 H 4.695558 5.247080 6.107056 2.778395 2.545809 22 H 4.862832 5.937531 6.383662 3.473013 3.749204 23 H 5.232017 5.981674 6.424773 2.776166 3.071252 24 N 3.165996 2.663529 4.241700 3.097255 2.371220 25 O 2.863564 3.546033 4.526674 4.067772 3.888608 26 O 4.758183 3.677327 5.139947 3.423336 2.447319 27 S 3.400781 3.314344 4.754757 4.264328 3.740637 28 S 4.323958 3.198535 4.910365 3.903324 2.969070 29 O 4.845551 4.642221 6.166792 5.397595 4.714726 30 O 5.513346 4.392035 6.159304 5.247653 4.259554 31 F 3.404597 2.921152 4.323806 5.162067 4.732411 32 F 4.066981 2.458110 4.120781 4.514998 3.846865 16 17 18 19 20 16 H 0.000000 17 C 2.176584 0.000000 18 H 2.502333 1.094261 0.000000 19 H 3.079336 1.092443 1.764646 0.000000 20 C 2.795796 1.528960 2.162798 2.141812 0.000000 21 H 3.175883 2.173256 3.075170 2.485726 1.094844 22 H 3.791896 2.172139 2.495874 2.481678 1.093931 23 H 2.608964 2.184428 2.538070 3.067491 1.094769 24 N 4.065971 3.424707 4.404250 2.914378 3.970281 25 O 5.119872 3.407323 4.103021 2.371294 3.937886 26 O 3.879414 4.539067 5.468151 4.581385 4.938072 27 S 5.307130 4.070231 4.955605 3.213244 4.517045 28 S 4.656765 4.668226 5.647053 4.367925 5.128519 29 O 6.364733 5.172730 6.121815 4.389230 5.270296 30 O 5.981510 5.860001 6.888164 5.473065 6.102383 31 F 6.231998 5.159548 5.897546 4.249994 5.914706 32 F 5.302042 5.382704 6.190486 4.983636 6.205186 21 22 23 24 25 21 H 0.000000 22 H 1.767900 0.000000 23 H 1.770425 1.769480 0.000000 24 N 3.418851 4.627144 4.758408 0.000000 25 O 3.696050 4.013213 5.006285 2.453195 0.000000 26 O 4.348117 5.902375 5.264460 2.454266 4.881898 27 S 3.982143 4.836410 5.497348 1.596030 1.445556 28 S 4.462059 5.926028 5.718714 1.587427 3.966319 29 O 4.520907 5.499225 6.221463 2.578537 2.512478 30 O 5.272075 6.801219 6.724758 2.592432 4.587136 31 F 5.502973 6.255272 6.875386 2.540837 2.447831 32 F 5.736504 6.984407 6.820459 2.507279 4.477878 26 27 28 29 30 26 O 0.000000 27 S 3.970826 0.000000 28 S 1.449593 2.807416 0.000000 29 O 4.537546 1.446945 3.289591 0.000000 30 O 2.521630 3.202545 1.447400 3.040813 0.000000 31 F 4.556085 1.649430 3.247796 2.433640 3.544469 32 F 2.440152 3.418020 1.658931 4.141313 2.439530 31 32 31 F 0.000000 32 F 3.028578 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.458885 -0.473940 -0.417779 2 6 0 -2.445612 -2.214990 0.059149 3 1 0 -1.474217 -2.477450 0.483914 4 1 0 -3.222153 -2.389720 0.806538 5 1 0 -2.642949 -2.827741 -0.822485 6 6 0 -4.127734 -0.016315 -0.929584 7 1 0 -4.806904 -0.088529 -0.078444 8 1 0 -4.124021 1.007686 -1.308417 9 1 0 -4.459168 -0.690857 -1.721074 10 6 0 -1.376914 -0.246767 -1.848800 11 1 0 -1.138809 0.809829 -1.976260 12 1 0 -0.458879 -0.823187 -1.746280 13 1 0 -1.922149 -0.597023 -2.727200 14 6 0 -2.005395 0.533924 1.023039 15 1 0 -1.089054 0.122433 1.448076 16 1 0 -2.812776 0.358364 1.741923 17 6 0 -1.841002 2.030055 0.742613 18 1 0 -2.778026 2.439834 0.353418 19 1 0 -1.070074 2.191607 -0.014357 20 6 0 -1.433648 2.775052 2.014132 21 1 0 -0.473347 2.406403 2.389102 22 1 0 -1.326064 3.845828 1.817786 23 1 0 -2.175455 2.651873 2.809787 24 7 0 0.975638 0.137153 0.282092 25 8 0 1.108841 2.255609 -0.947773 26 8 0 0.415496 -1.792353 1.691585 27 16 0 1.920938 1.135767 -0.528149 28 16 0 1.434464 -1.295844 0.787979 29 8 0 3.237448 1.349953 0.032722 30 8 0 2.840889 -1.478151 1.077286 31 9 0 2.228284 0.308832 -1.921826 32 9 0 1.205256 -2.206087 -0.579856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989775 0.2981076 0.2520181 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1868.6624725126 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1868.5894840128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1868.6137395179 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.81D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.002873 0.000328 -0.004060 Ang= -0.57 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 16779675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2353. Iteration 1 A*A^-1 deviation from orthogonality is 4.07D-15 for 2333 756. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2353. Iteration 1 A^-1*A deviation from orthogonality is 7.63D-13 for 1174 1128. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04259 SCF Done: E(RB3LYP) = -1931.62155427 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.22 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.002009185 -0.000310006 0.000518479 2 6 -0.000337431 0.000211826 -0.000171409 3 1 -0.001645555 0.000468363 -0.000775424 4 1 0.000038505 -0.000171935 -0.000038916 5 1 -0.000090782 -0.000329295 0.000135588 6 6 -0.000133795 0.000155094 -0.000127193 7 1 -0.000071089 0.000132369 -0.000164460 8 1 -0.000074534 -0.000241802 -0.000004431 9 1 -0.000309674 0.000028344 0.000078328 10 6 0.000766568 0.000851118 0.000231649 11 1 -0.000084238 -0.000068986 -0.000135871 12 1 -0.001610706 0.000601682 0.000988409 13 1 0.000104017 -0.000244789 -0.000663835 14 6 0.000474257 -0.000094317 0.000257358 15 1 -0.002252361 -0.000531625 -0.000793043 16 1 0.000075152 0.000132294 0.000701634 17 6 0.000423974 0.000763994 0.000612989 18 1 -0.000065930 0.000502636 -0.000121924 19 1 -0.001467606 -0.001238861 -0.000026070 20 6 0.000043598 0.000240916 -0.000182321 21 1 -0.000259102 0.000029229 -0.000255150 22 1 0.000045210 -0.000250557 0.000061563 23 1 -0.000018113 -0.000026643 -0.000121560 24 7 0.000203357 0.000633706 -0.001210157 25 8 0.001188942 0.000728959 -0.000454272 26 8 0.003055306 0.000209863 -0.000179624 27 16 -0.000218206 0.000035943 0.000494792 28 16 -0.000468961 -0.002405125 -0.001321266 29 8 0.000541827 0.000696642 0.000385650 30 8 0.000135163 0.000186825 0.001093303 31 9 -0.001096236 -0.000339892 -0.000248664 32 9 0.001099258 -0.000355969 0.001435847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003055306 RMS 0.000757453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494015 RMS 0.000410985 Search for a local minimum. Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.16D-04 DEPred=-5.98D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0293D-01 Trust test= 1.36D+00 RLast= 2.01D-01 DXMaxT set to 6.03D-01 ITU= 1 1 0 Eigenvalues --- 0.00375 0.00380 0.00396 0.00470 0.00876 Eigenvalues --- 0.01007 0.01215 0.01411 0.01803 0.02078 Eigenvalues --- 0.02455 0.03022 0.03125 0.03285 0.03700 Eigenvalues --- 0.04093 0.04174 0.04581 0.04726 0.04876 Eigenvalues --- 0.05294 0.05450 0.05470 0.05569 0.05601 Eigenvalues --- 0.05925 0.06137 0.06195 0.06243 0.06514 Eigenvalues --- 0.06879 0.06929 0.07243 0.08162 0.08273 Eigenvalues --- 0.09528 0.09856 0.10172 0.11008 0.11166 Eigenvalues --- 0.11505 0.11966 0.12952 0.13072 0.13743 Eigenvalues --- 0.14084 0.15010 0.15981 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16079 0.16238 0.16946 Eigenvalues --- 0.17620 0.18526 0.20020 0.20587 0.21764 Eigenvalues --- 0.23576 0.24788 0.24969 0.25093 0.28875 Eigenvalues --- 0.29518 0.30042 0.32429 0.33223 0.34090 Eigenvalues --- 0.34194 0.34348 0.34547 0.34574 0.34614 Eigenvalues --- 0.34666 0.34691 0.34698 0.34709 0.34714 Eigenvalues --- 0.34924 0.35006 0.37408 0.42469 0.46730 Eigenvalues --- 0.48339 0.81348 0.92624 0.99281 1.00935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.21547578D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.62003 -0.62003 Iteration 1 RMS(Cart)= 0.01884146 RMS(Int)= 0.00029519 Iteration 2 RMS(Cart)= 0.00024081 RMS(Int)= 0.00009728 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00009728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41141 -0.00015 0.00014 -0.00228 -0.00221 3.40919 R2 3.41012 0.00063 -0.00574 0.00267 -0.00307 3.40705 R3 3.41727 -0.00023 0.00117 -0.00137 -0.00025 3.41701 R4 3.43150 -0.00060 -0.00345 0.00152 -0.00207 3.42943 R5 2.06397 -0.00043 0.00026 -0.00147 -0.00120 2.06277 R6 2.06330 -0.00002 0.00049 -0.00022 0.00027 2.06357 R7 2.06291 0.00008 0.00040 0.00031 0.00071 2.06362 R8 4.43134 0.00134 0.04854 0.06712 0.11574 4.54707 R9 2.06225 -0.00010 0.00002 -0.00030 -0.00027 2.06197 R10 2.06327 -0.00022 0.00032 -0.00081 -0.00049 2.06278 R11 2.06259 0.00001 0.00013 0.00016 0.00030 2.06288 R12 2.06087 -0.00007 0.00179 -0.00141 0.00039 2.06126 R13 2.05760 -0.00054 -0.00121 -0.00136 -0.00268 2.05491 R14 2.06279 0.00057 0.00030 0.00215 0.00246 2.06525 R15 4.64515 0.00093 0.03423 0.05201 0.08614 4.73129 R16 2.06116 -0.00077 -0.00056 -0.00159 -0.00211 2.05905 R17 2.06964 0.00037 0.00039 0.00086 0.00125 2.07090 R18 2.89324 0.00052 -0.00469 0.00404 -0.00078 2.89246 R19 4.48096 0.00061 0.02401 0.03756 0.06167 4.54263 R20 4.62476 0.00083 0.02866 0.02576 0.05449 4.67925 R21 2.06785 0.00028 0.00022 0.00059 0.00080 2.06866 R22 2.06442 -0.00049 0.00005 -0.00208 -0.00206 2.06236 R23 2.88931 -0.00048 -0.00012 -0.00262 -0.00274 2.88657 R24 4.48110 0.00082 0.04324 0.03619 0.07943 4.56053 R25 2.06895 -0.00032 0.00077 -0.00099 -0.00022 2.06873 R26 2.06723 -0.00025 0.00062 -0.00065 -0.00004 2.06719 R27 2.06881 -0.00008 0.00046 -0.00042 0.00004 2.06885 R28 3.01606 0.00000 -0.00681 0.00002 -0.00670 3.00936 R29 2.99980 0.00149 -0.00258 0.00431 0.00181 3.00161 R30 2.73171 0.00004 -0.00247 0.00004 -0.00230 2.72941 R31 2.73933 -0.00120 -0.00299 -0.00152 -0.00451 2.73482 R32 2.73433 0.00075 0.00395 0.00124 0.00519 2.73952 R33 3.11697 0.00016 -0.00126 0.00070 -0.00056 3.11641 R34 2.73519 0.00033 0.00444 0.00045 0.00489 2.74008 R35 3.13492 -0.00148 -0.01005 -0.00452 -0.01456 3.12037 A1 1.90319 -0.00030 0.00449 -0.00240 0.00208 1.90527 A2 1.90268 0.00014 0.00193 0.00126 0.00329 1.90597 A3 1.90058 0.00026 0.00016 0.00255 0.00250 1.90308 A4 1.87238 0.00027 0.00361 -0.00173 0.00174 1.87411 A5 1.89151 -0.00003 0.00138 -0.00008 0.00142 1.89293 A6 1.99188 -0.00035 -0.01083 0.00015 -0.01066 1.98122 A7 1.91882 -0.00051 0.00360 -0.00398 -0.00044 1.91838 A8 1.90705 0.00012 0.00098 0.00075 0.00174 1.90880 A9 1.90356 0.00053 -0.00206 0.00431 0.00225 1.90581 A10 1.90485 0.00022 0.00007 0.00084 0.00084 1.90569 A11 1.91769 -0.00012 -0.00106 -0.00067 -0.00162 1.91607 A12 1.91180 -0.00024 -0.00152 -0.00124 -0.00277 1.90903 A13 2.58074 0.00043 -0.00156 -0.00013 -0.00176 2.57899 A14 1.91512 0.00020 0.00041 0.00056 0.00097 1.91610 A15 1.91039 0.00002 0.00024 -0.00015 0.00009 1.91047 A16 1.90685 0.00037 -0.00332 0.00352 0.00021 1.90706 A17 1.91218 -0.00015 0.00105 -0.00092 0.00013 1.91231 A18 1.91314 -0.00027 0.00077 -0.00180 -0.00104 1.91211 A19 1.90608 -0.00017 0.00084 -0.00121 -0.00037 1.90572 A20 1.92286 0.00032 0.00036 0.00073 0.00096 1.92382 A21 1.94277 -0.00091 0.00636 -0.00095 0.00540 1.94817 A22 1.87301 0.00053 -0.00230 0.00320 0.00090 1.87391 A23 1.91753 0.00039 0.00780 0.00073 0.00839 1.92592 A24 1.90274 -0.00021 -0.00483 -0.00152 -0.00633 1.89641 A25 1.90397 -0.00012 -0.00787 -0.00221 -0.01003 1.89393 A26 2.72213 0.00143 0.00509 0.01107 0.01621 2.73834 A27 1.88558 -0.00039 0.00366 -0.00181 0.00182 1.88741 A28 1.82115 0.00056 0.00124 0.00703 0.00814 1.82929 A29 2.00850 -0.00043 -0.00517 -0.00175 -0.00681 2.00169 A30 1.87871 -0.00006 0.00103 -0.00354 -0.00240 1.87631 A31 1.92819 0.00052 0.00198 -0.00050 0.00129 1.92947 A32 1.93481 -0.00020 -0.00233 0.00067 -0.00156 1.93325 A33 2.13834 0.00012 0.00126 0.00343 0.00476 2.14310 A34 2.58761 0.00054 0.00462 0.00909 0.01357 2.60118 A35 1.06841 -0.00023 -0.00592 -0.00711 -0.01286 1.05555 A36 1.91680 0.00017 -0.00020 0.00517 0.00500 1.92180 A37 1.92538 -0.00022 -0.00529 -0.00380 -0.00941 1.91597 A38 1.93097 0.00025 0.00123 0.00320 0.00455 1.93552 A39 1.87807 -0.00010 -0.00300 -0.00117 -0.00404 1.87403 A40 1.91926 -0.00020 0.00174 -0.00178 -0.00013 1.91913 A41 1.89249 0.00009 0.00550 -0.00186 0.00371 1.89619 A42 2.75232 0.00001 -0.00211 -0.00375 -0.00656 2.74576 A43 1.93311 -0.00023 0.00215 -0.00185 0.00030 1.93341 A44 1.93251 0.00011 0.00014 0.00156 0.00169 1.93421 A45 1.94879 -0.00010 0.00076 -0.00157 -0.00081 1.94798 A46 1.88052 0.00004 -0.00101 0.00024 -0.00077 1.87975 A47 1.88339 0.00016 -0.00131 0.00102 -0.00030 1.88309 A48 1.88307 0.00004 -0.00089 0.00072 -0.00017 1.88290 A49 2.44843 -0.00050 0.00051 -0.00167 -0.00126 2.44717 A50 1.66028 -0.00005 0.00157 0.00015 0.00168 1.66196 A51 2.15965 0.00053 -0.00246 0.00105 -0.00130 2.15835 A52 1.96171 -0.00035 -0.00962 -0.00461 -0.01435 1.94736 A53 1.24709 -0.00056 -0.00944 -0.01179 -0.02098 1.22611 A54 1.92357 -0.00001 0.00488 0.00590 0.01066 1.93424 A55 1.67311 0.00056 -0.00037 0.00584 0.00546 1.67857 A56 1.87479 0.00062 0.00743 0.00364 0.01109 1.88588 A57 2.02053 0.00047 -0.00133 0.00196 0.00066 2.02119 A58 1.79838 -0.00131 -0.00009 -0.00512 -0.00527 1.79311 A59 2.10481 -0.00070 -0.00290 -0.00341 -0.00641 2.09841 A60 1.82119 -0.00033 0.00016 -0.00393 -0.00371 1.81748 A61 1.80513 0.00101 -0.00366 0.00560 0.00192 1.80706 A62 1.88039 -0.00028 0.00500 0.00104 0.00589 1.88628 A63 2.04683 0.00038 0.00108 -0.00255 -0.00141 2.04542 A64 1.76462 0.00008 -0.00450 0.00649 0.00204 1.76666 A65 2.11215 -0.00044 -0.00076 -0.00695 -0.00769 2.10446 A66 1.80176 0.00006 0.00315 -0.00071 0.00246 1.80422 A67 1.80282 0.00032 -0.00562 0.00631 0.00060 1.80343 A68 1.74783 -0.00096 -0.00795 -0.01143 -0.01939 1.72844 D1 -3.02401 -0.00007 -0.00398 -0.00635 -0.01025 -3.03426 D2 -0.93390 -0.00004 -0.00112 -0.00729 -0.00841 -0.94231 D3 1.15547 0.00006 -0.00362 -0.00577 -0.00939 1.14608 D4 1.22012 -0.00030 -0.01184 -0.00365 -0.01536 1.20476 D5 -2.97295 -0.00027 -0.00897 -0.00458 -0.01353 -2.98648 D6 -0.88358 -0.00018 -0.01147 -0.00307 -0.01450 -0.89809 D7 -0.96319 -0.00013 0.00030 -0.00636 -0.00589 -0.96908 D8 1.12692 -0.00010 0.00317 -0.00729 -0.00406 1.12287 D9 -3.06689 -0.00001 0.00067 -0.00578 -0.00503 -3.07193 D10 1.13520 0.00007 0.00471 0.01037 0.01500 1.15019 D11 -3.04908 0.00003 0.00640 0.00950 0.01581 -3.03327 D12 -0.96270 0.00005 0.00557 0.01006 0.01555 -0.94715 D13 -3.08975 0.00023 0.01132 0.00963 0.02099 -3.06876 D14 -0.99085 0.00018 0.01301 0.00875 0.02181 -0.96904 D15 1.09554 0.00021 0.01218 0.00932 0.02154 1.11708 D16 -0.93131 -0.00005 0.00123 0.00871 0.00999 -0.92132 D17 1.16759 -0.00009 0.00293 0.00784 0.01081 1.17840 D18 -3.02921 -0.00007 0.00209 0.00840 0.01054 -3.01867 D19 -2.85529 -0.00004 -0.01183 -0.00978 -0.02159 -2.87688 D20 -0.72362 0.00005 0.00248 -0.00900 -0.00650 -0.73011 D21 1.35851 -0.00028 -0.00486 -0.01024 -0.01505 1.34346 D22 1.36933 0.00009 -0.02013 -0.00666 -0.02680 1.34253 D23 -2.78219 0.00019 -0.00582 -0.00587 -0.01171 -2.79389 D24 -0.70006 -0.00015 -0.01315 -0.00712 -0.02027 -0.72032 D25 -0.72629 0.00016 -0.01769 -0.00545 -0.02323 -0.74952 D26 1.40538 0.00025 -0.00338 -0.00466 -0.00813 1.39725 D27 -2.79568 -0.00008 -0.01071 -0.00590 -0.01669 -2.81237 D28 0.87993 0.00039 -0.00037 0.00731 0.00706 0.88699 D29 -1.11580 0.00036 -0.00367 0.00878 0.00512 -1.11068 D30 3.04341 0.00046 0.00145 0.00400 0.00536 3.04877 D31 2.94810 0.00015 0.00586 0.00583 0.01179 2.95989 D32 0.95237 0.00012 0.00257 0.00730 0.00985 0.96223 D33 -1.17161 0.00023 0.00768 0.00252 0.01009 -1.16152 D34 -1.25022 0.00025 0.00451 0.00368 0.00825 -1.24198 D35 3.03723 0.00022 0.00121 0.00515 0.00631 3.04354 D36 0.91325 0.00033 0.00633 0.00037 0.00655 0.91980 D37 0.54112 -0.00027 -0.00764 -0.00585 -0.01348 0.52765 D38 -1.55033 -0.00024 -0.01106 -0.00486 -0.01586 -1.56619 D39 2.63627 -0.00001 -0.00859 -0.00345 -0.01199 2.62428 D40 -0.02450 0.00016 0.00855 0.00918 0.01759 -0.00691 D41 -1.58657 -0.00027 0.01401 0.00903 0.02313 -1.56344 D42 -0.18319 -0.00010 -0.00883 -0.00655 -0.01545 -0.19864 D43 1.95157 -0.00004 0.00104 -0.00576 -0.00464 1.94693 D44 -2.24677 -0.00013 -0.00492 -0.00853 -0.01348 -2.26025 D45 -0.87432 -0.00056 0.00753 0.00768 0.01528 -0.85904 D46 1.13879 -0.00015 0.00021 0.00387 0.00424 1.14303 D47 -0.37707 -0.00018 0.00731 0.00751 0.01492 -0.36216 D48 3.09610 0.00029 0.00385 0.00942 0.01335 3.10945 D49 1.58024 0.00026 0.01095 0.01306 0.02403 1.60427 D50 -1.07229 0.00032 0.00282 0.00772 0.01070 -1.06159 D51 -2.58816 0.00029 0.00992 0.01136 0.02138 -2.56677 D52 1.03913 0.00023 -0.00776 0.00476 -0.00301 1.03612 D53 -1.02812 0.00038 -0.00066 0.00534 0.00462 -1.02350 D54 -3.12216 0.00025 -0.00491 0.00806 0.00319 -3.11897 D55 -3.10323 -0.00019 -0.00514 0.00065 -0.00463 -3.10785 D56 1.11270 -0.00004 0.00195 0.00123 0.00301 1.11571 D57 -0.98133 -0.00017 -0.00229 0.00395 0.00157 -0.97976 D58 -1.02209 -0.00006 -0.00407 -0.00366 -0.00779 -1.02988 D59 -3.08935 0.00010 0.00302 -0.00308 -0.00016 -3.08950 D60 1.09980 -0.00003 -0.00123 -0.00036 -0.00159 1.09821 D61 0.86424 -0.00057 -0.00383 -0.00444 -0.00826 0.85598 D62 -2.47399 -0.00061 -0.00666 -0.00729 -0.01396 -2.48795 D63 -2.92003 -0.00001 -0.00041 0.00378 0.00338 -2.91665 D64 0.02493 -0.00005 -0.00325 0.00093 -0.00232 0.02261 D65 -0.08420 0.00003 -0.00873 -0.01081 -0.01958 -0.10378 D66 1.82492 -0.00015 -0.00343 -0.00634 -0.00985 1.81507 D67 -1.93644 0.00022 -0.00173 -0.00555 -0.00726 -1.94370 D68 -0.02733 0.00003 0.00356 -0.00109 0.00247 -0.02485 D69 -1.21467 -0.00025 -0.02683 -0.03785 -0.06463 -1.27930 D70 2.97770 -0.00026 -0.02163 -0.04122 -0.06287 2.91483 D71 0.90242 -0.00002 -0.02504 -0.03743 -0.06248 0.83994 D72 1.06693 -0.00011 -0.00449 -0.00634 -0.01095 1.05597 D73 -3.13116 -0.00014 -0.00428 -0.00623 -0.01063 3.14140 D74 -1.03252 -0.00009 -0.00480 -0.00531 -0.01024 -1.04276 D75 -3.09582 0.00013 -0.00279 0.00107 -0.00174 -3.09756 D76 -1.01072 0.00010 -0.00258 0.00118 -0.00142 -1.01214 D77 1.08792 0.00015 -0.00310 0.00210 -0.00103 1.08689 D78 -1.04671 -0.00005 -0.00224 -0.00243 -0.00453 -1.05125 D79 1.03839 -0.00008 -0.00203 -0.00232 -0.00421 1.03418 D80 3.13702 -0.00003 -0.00255 -0.00140 -0.00382 3.13321 D81 0.68477 0.00004 0.03011 0.03925 0.06925 0.75402 D82 -0.35398 -0.00022 0.00236 0.00155 0.00397 -0.35001 D83 2.05555 -0.00013 0.00461 0.00231 0.00698 2.06253 D84 -2.27087 0.00047 -0.00043 0.00673 0.00634 -2.26453 D85 3.02380 -0.00008 0.00536 0.00516 0.01061 3.03441 D86 -0.84985 0.00000 0.00762 0.00592 0.01362 -0.83623 D87 1.10691 0.00061 0.00258 0.01034 0.01298 1.11989 D88 -0.03873 0.00007 0.00478 -0.00154 0.00332 -0.03541 D89 -2.49405 0.00068 -0.00116 0.01119 0.01011 -2.48394 D90 1.84486 0.00008 0.00800 0.00059 0.00869 1.85355 D91 2.95217 -0.00011 0.00296 -0.00413 -0.00113 2.95104 D92 0.49685 0.00050 -0.00298 0.00861 0.00567 0.50252 D93 -1.44742 -0.00010 0.00617 -0.00199 0.00424 -1.44318 D94 0.12749 0.00052 -0.00520 -0.00421 -0.00930 0.11819 D95 -2.23969 -0.00020 -0.00872 -0.00794 -0.01652 -2.25621 D96 2.02857 -0.00085 -0.00245 -0.01019 -0.01256 2.01600 D97 1.30059 -0.00047 -0.01488 -0.00893 -0.02371 1.27689 D98 -2.55806 -0.00071 -0.00765 -0.01999 -0.02754 -2.58560 D99 -0.55709 -0.00049 -0.01286 -0.01615 -0.02899 -0.58608 D100 0.03757 -0.00007 -0.00469 0.00162 -0.00313 0.03443 D101 2.46210 -0.00031 0.00254 -0.00943 -0.00697 2.45513 D102 -1.82011 -0.00009 -0.00266 -0.00560 -0.00841 -1.82853 D103 -0.40268 0.00013 -0.00721 -0.00829 -0.01526 -0.41794 D104 1.54187 -0.00012 -0.00236 -0.00525 -0.00751 1.53436 D105 -2.52765 -0.00044 -0.00438 -0.01047 -0.01476 -2.54241 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.113253 0.001800 NO RMS Displacement 0.018846 0.001200 NO Predicted change in Energy=-3.691002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.458986 0.297397 -0.008468 2 6 0 -0.430458 -1.456518 0.412993 3 1 0 0.542341 -1.722834 0.830446 4 1 0 -1.207128 -1.664022 1.152032 5 1 0 -0.620117 -2.045175 -0.487016 6 6 0 -2.124693 0.755012 -0.524774 7 1 0 -2.810915 0.663916 0.318676 8 1 0 -2.123506 1.785268 -0.885484 9 1 0 -2.446582 0.092991 -1.330859 10 6 0 0.641297 0.589491 -1.413339 11 1 0 0.848341 1.655605 -1.514909 12 1 0 1.569706 0.031433 -1.317969 13 1 0 0.121349 0.247198 -2.311602 14 6 0 -0.026970 1.267038 1.463460 15 1 0 0.893994 0.859819 1.879673 16 1 0 -0.830962 1.062575 2.179508 17 6 0 0.112859 2.771611 1.219504 18 1 0 -0.827007 3.179338 0.833826 19 1 0 0.880747 2.953685 0.465679 20 6 0 0.507859 3.497486 2.504168 21 1 0 1.469318 3.130609 2.877565 22 1 0 0.607637 4.572561 2.328387 23 1 0 -0.236689 3.353645 3.293805 24 7 0 2.997928 0.949802 0.720416 25 8 0 3.107072 3.108327 -0.452863 26 8 0 2.479220 -1.031834 2.079786 27 16 0 3.925887 1.987952 -0.052337 28 16 0 3.489158 -0.482242 1.200939 29 8 0 5.237779 2.211369 0.522665 30 8 0 4.897553 -0.629497 1.512723 31 9 0 4.252334 1.202336 -1.465093 32 9 0 3.311546 -1.364211 -0.183667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804068 0.000000 3 H 2.405778 1.091572 0.000000 4 H 2.398675 1.091994 1.779752 0.000000 5 H 2.396375 1.092019 1.786314 1.782228 0.000000 6 C 1.802931 2.939507 3.884509 3.083071 3.179028 7 H 2.402692 3.189311 4.147627 2.947187 3.576019 8 H 2.398654 3.880931 4.728418 4.109601 4.134156 9 H 2.396045 3.083302 4.111218 3.284522 2.935949 10 C 1.808205 2.944538 3.223540 3.882799 3.064426 11 H 2.413130 3.877814 4.124097 4.728366 4.112019 12 H 2.429222 3.034944 2.957806 4.084884 3.130192 13 H 2.375655 3.260454 3.732389 4.173053 3.022227 14 C 1.814776 2.946869 3.108722 3.175039 3.889336 15 H 2.389968 3.044789 2.809739 3.363622 4.041378 16 H 2.347574 3.102710 3.385917 2.937949 4.100356 17 C 2.820754 4.338516 4.531650 4.628365 5.162450 18 H 3.024976 4.671778 5.089834 4.868663 5.392862 19 H 3.012568 4.601295 4.702914 5.114051 5.305546 20 C 4.181949 5.458535 5.482177 5.604518 6.398484 21 H 4.480472 5.543013 5.348447 5.755808 6.517276 22 H 4.987545 6.410629 6.471483 6.600921 7.295773 23 H 4.505005 5.610195 5.696109 5.541293 6.602187 24 N 3.592654 4.199848 3.631115 4.969997 4.849539 25 O 4.562410 5.839661 5.618260 6.630485 6.360164 26 O 3.841968 3.380057 2.406207 3.853512 4.149846 27 S 4.699682 5.573028 5.098786 6.413678 6.092717 28 S 4.202184 4.115030 3.218706 4.842944 4.709363 29 O 6.033119 6.752358 6.133500 7.546628 7.311126 30 O 5.644968 5.502824 4.541889 6.202215 6.037199 31 F 5.013702 5.703092 5.252634 6.698588 5.936643 32 F 4.124142 3.790398 2.970779 4.721482 4.001712 6 7 8 9 10 6 C 0.000000 7 H 1.091150 0.000000 8 H 1.091577 1.783246 0.000000 9 H 1.091630 1.783160 1.779476 0.000000 10 C 2.909922 3.863054 3.058210 3.128628 0.000000 11 H 3.260424 4.211370 3.040536 3.651321 1.090771 12 H 3.847247 4.718949 4.111300 4.016780 1.087413 13 H 2.914676 3.961085 3.072271 2.753163 1.092881 14 C 2.935249 3.069957 3.190856 3.878289 3.030119 15 H 3.860676 4.025101 4.196171 4.696273 3.313738 16 H 3.013549 2.746241 3.403988 3.984093 3.911509 17 C 3.480779 3.715148 3.225706 4.497787 3.460167 18 H 3.067106 3.244784 2.565223 4.102977 3.730009 19 H 3.853288 4.346610 3.495193 4.741543 3.029431 20 C 4.860657 4.880548 4.620120 5.918338 4.880686 21 H 5.489653 5.563532 5.373906 6.501709 5.055171 22 H 5.493618 5.568029 5.055404 6.541015 5.465024 23 H 4.989890 4.765782 4.846271 6.074784 5.528888 24 N 5.275386 5.829733 5.431943 5.880862 3.199444 25 O 5.737128 6.449263 5.412633 6.380141 3.653367 26 O 5.583240 5.827745 6.157433 6.096003 4.267151 27 S 6.192968 6.875698 6.109858 6.770070 3.820542 28 S 6.002017 6.463977 6.402871 6.478727 4.011655 29 O 7.577869 8.198640 7.506861 8.183671 5.244639 30 O 7.441787 7.906905 7.802419 7.908492 5.306927 31 F 6.461484 7.304876 6.428615 6.791475 3.663037 32 F 5.844669 6.469171 6.320724 6.049423 3.529770 11 12 13 14 15 11 H 0.000000 12 H 1.788040 0.000000 13 H 1.773936 1.769632 0.000000 14 C 3.128551 3.436923 3.913204 0.000000 15 H 3.486910 3.371606 4.305702 1.089603 0.000000 16 H 4.101275 4.365639 4.662811 1.095871 1.762522 17 C 3.043586 4.008709 4.340674 1.530623 2.168165 18 H 3.262684 4.503749 4.403470 2.166423 3.071775 19 H 2.368288 3.492223 3.951588 2.159698 2.526623 20 C 4.434121 5.267805 5.822835 2.518732 2.737952 21 H 4.674941 5.217037 6.087572 2.776953 2.546228 22 H 4.830890 5.902825 6.361977 3.475242 3.750706 23 H 5.213861 5.963943 6.418629 2.783536 3.081782 24 N 3.180497 2.652968 4.238101 3.130937 2.403854 25 O 2.887943 3.546714 4.533819 4.109119 3.923548 26 O 4.775346 3.674574 5.145850 3.456250 2.476155 27 S 3.423574 3.313817 4.754893 4.294466 3.767986 28 S 4.349729 3.208280 4.920586 3.935995 2.999448 29 O 4.871114 4.647022 6.169999 5.430878 4.747276 30 O 5.548366 4.418621 6.181114 5.277329 4.287330 31 F 3.434400 2.930726 4.323644 5.185851 4.752181 32 F 4.118116 2.503692 4.159579 4.558748 3.879206 16 17 18 19 20 16 H 0.000000 17 C 2.175594 0.000000 18 H 2.508298 1.094686 0.000000 19 H 3.073020 1.091355 1.761498 0.000000 20 C 2.797612 1.527508 2.161742 2.142476 0.000000 21 H 3.171015 2.172101 3.074467 2.488958 1.094727 22 H 3.796279 2.172061 2.496595 2.482948 1.093911 23 H 2.616069 2.182583 2.535814 3.067071 1.094791 24 N 4.099033 3.448434 4.428749 2.926242 3.984082 25 O 5.159708 3.446085 4.139757 2.413329 3.956183 26 O 3.918393 4.561353 5.497047 4.587463 4.957934 27 S 5.335266 4.095226 4.979426 3.236334 4.527397 28 S 4.691215 4.689061 5.671968 4.376072 5.140504 29 O 6.394879 5.202332 6.149424 4.420182 5.287022 30 O 6.010291 5.877652 6.909320 5.483632 6.106092 31 F 6.256400 5.177348 5.915510 4.261772 5.919783 32 F 5.351099 5.413456 6.229506 4.997465 6.222637 21 22 23 24 25 21 H 0.000000 22 H 1.767291 0.000000 23 H 1.770158 1.769371 0.000000 24 N 3.427223 4.628547 4.781583 0.000000 25 O 3.711399 4.015783 5.027766 2.459213 0.000000 26 O 4.356867 5.913872 5.299286 2.458420 4.893817 27 S 3.990579 4.833098 5.512605 1.592485 1.444340 28 S 4.465817 5.926663 5.742477 1.588382 3.971553 29 O 4.537825 5.502189 6.241298 2.578291 2.509203 30 O 5.268205 6.791914 6.737812 2.594322 4.587011 31 F 5.506549 6.247617 6.886694 2.532539 2.443161 32 F 5.741807 6.990480 6.851346 2.504072 4.485296 26 27 28 29 30 26 O 0.000000 27 S 3.969623 0.000000 28 S 1.447204 2.804156 0.000000 29 O 4.533502 1.449691 3.282266 0.000000 30 O 2.516301 3.200716 1.449989 3.027621 0.000000 31 F 4.549903 1.649133 3.244683 2.437299 3.555180 32 F 2.434432 3.410522 1.651227 4.122384 2.435767 31 32 31 F 0.000000 32 F 3.018990 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.485842 -0.479307 -0.415582 2 6 0 -2.480467 -2.224804 0.040351 3 1 0 -1.508527 -2.497645 0.455588 4 1 0 -3.254310 -2.405828 0.789249 5 1 0 -2.686106 -2.828128 -0.846338 6 6 0 -4.148481 -0.006607 -0.928169 7 1 0 -4.829307 -0.070580 -0.077880 8 1 0 -4.134592 1.016200 -1.309239 9 1 0 -4.486696 -0.679404 -1.718493 10 6 0 -1.392422 -0.231782 -1.834302 11 1 0 -1.170115 0.828840 -1.958568 12 1 0 -0.471820 -0.801948 -1.734953 13 1 0 -1.924569 -0.583748 -2.721618 14 6 0 -2.027603 0.512461 1.033496 15 1 0 -1.109629 0.099526 1.450682 16 1 0 -2.828901 0.334441 1.759557 17 6 0 -1.867006 2.009623 0.758693 18 1 0 -2.803630 2.423956 0.372169 19 1 0 -1.102444 2.165068 -0.004418 20 6 0 -1.450941 2.754574 2.025665 21 1 0 -0.492207 2.380508 2.398935 22 1 0 -1.336335 3.824329 1.827843 23 1 0 -2.191305 2.637701 2.823643 24 7 0 0.986188 0.134537 0.273889 25 8 0 1.118626 2.267596 -0.942763 26 8 0 0.448388 -1.811773 1.676200 27 16 0 1.923573 1.142976 -0.526341 28 16 0 1.459525 -1.295081 0.778966 29 8 0 3.243197 1.357649 0.034116 30 8 0 2.867958 -1.457626 1.082880 31 9 0 2.226934 0.324774 -1.925682 32 9 0 1.257667 -2.201364 -0.586485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4996326 0.2943215 0.2493490 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1864.6707566020 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1864.5982146845 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1864.6225160905 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.81D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002852 -0.000670 -0.001874 Ang= -0.40 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 16907628. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2351. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2369 860. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2361. Iteration 1 A^-1*A deviation from orthogonality is 7.86D-07 for 1817 1809. Iteration 2 A*A^-1 deviation from unit magnitude is 3.55D-15 for 186. Iteration 2 A*A^-1 deviation from orthogonality is 2.74D-15 for 1105 549. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 1236. Iteration 2 A^-1*A deviation from orthogonality is 3.68D-16 for 2330 1650. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04264 SCF Done: E(RB3LYP) = -1931.62206307 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.25 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.003028316 -0.000077517 0.000678641 2 6 -0.000444825 -0.000119899 -0.000407917 3 1 -0.001059480 0.000532907 -0.000525308 4 1 0.000141333 0.000045858 0.000009687 5 1 0.000062360 -0.000114699 0.000191492 6 6 -0.000611201 -0.000002301 -0.000572394 7 1 -0.000089678 0.000108449 -0.000037346 8 1 -0.000122394 -0.000092643 0.000032550 9 1 -0.000270021 0.000117389 0.000084558 10 6 -0.001095160 0.000121970 -0.001945945 11 1 0.000571574 -0.000404345 0.000241406 12 1 -0.000469596 0.000611926 0.001821807 13 1 -0.000131671 0.000010562 0.000027441 14 6 -0.001210844 0.000284268 0.001237869 15 1 -0.001076762 -0.000864689 -0.000781755 16 1 0.000239653 -0.000194921 0.000118186 17 6 0.000532713 0.000856204 -0.000336698 18 1 -0.000046859 -0.000048560 0.000154263 19 1 -0.000576654 -0.000264413 -0.000289226 20 6 0.000202257 0.000232056 0.000418339 21 1 -0.000175538 0.000006465 -0.000210952 22 1 -0.000038876 -0.000277897 -0.000068232 23 1 -0.000008874 -0.000025544 -0.000101380 24 7 -0.001525978 0.000035485 0.000222849 25 8 -0.000916486 0.001300719 0.000125265 26 8 0.000204310 -0.000064707 0.000904909 27 16 0.004931566 0.000746542 0.000579455 28 16 0.004310200 -0.001670924 0.000376550 29 8 -0.001983471 -0.000081708 -0.000702185 30 8 -0.002402605 0.001016219 0.000037428 31 9 -0.000503043 -0.000472595 -0.000627911 32 9 0.000535731 -0.001249658 -0.000655448 ------------------------------------------------------------------- Cartesian Forces: Max 0.004931566 RMS 0.001004127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430451 RMS 0.000427409 Search for a local minimum. Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -5.09D-04 DEPred=-3.69D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.0140D+00 7.9373D-01 Trust test= 1.38D+00 RLast= 2.65D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00338 0.00378 0.00388 0.00468 0.00748 Eigenvalues --- 0.00987 0.01060 0.01330 0.01797 0.02063 Eigenvalues --- 0.02404 0.03045 0.03116 0.03279 0.03679 Eigenvalues --- 0.04095 0.04173 0.04568 0.04691 0.04891 Eigenvalues --- 0.05347 0.05451 0.05468 0.05571 0.05674 Eigenvalues --- 0.06015 0.06136 0.06196 0.06232 0.06510 Eigenvalues --- 0.06870 0.06936 0.07245 0.08187 0.08256 Eigenvalues --- 0.09562 0.09903 0.10182 0.11014 0.11218 Eigenvalues --- 0.11534 0.11953 0.13023 0.13172 0.13791 Eigenvalues --- 0.14194 0.14864 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16013 0.16167 0.16220 0.16972 Eigenvalues --- 0.17486 0.18563 0.19581 0.20654 0.22147 Eigenvalues --- 0.23602 0.24799 0.24870 0.25382 0.28891 Eigenvalues --- 0.29526 0.30122 0.32426 0.33223 0.34099 Eigenvalues --- 0.34202 0.34349 0.34556 0.34591 0.34622 Eigenvalues --- 0.34668 0.34696 0.34701 0.34707 0.34715 Eigenvalues --- 0.34915 0.34966 0.38878 0.42583 0.46849 Eigenvalues --- 0.50325 0.82755 0.93121 1.00814 1.05473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.76961421D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78934 -1.00907 0.21973 Iteration 1 RMS(Cart)= 0.01883340 RMS(Int)= 0.00028573 Iteration 2 RMS(Cart)= 0.00022682 RMS(Int)= 0.00010177 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40919 -0.00021 -0.00180 -0.00098 -0.00289 3.40630 R2 3.40705 0.00119 -0.00039 0.00273 0.00234 3.40938 R3 3.41701 -0.00026 -0.00061 -0.00031 -0.00100 3.41601 R4 3.42943 -0.00011 -0.00041 -0.00144 -0.00203 3.42740 R5 2.06277 -0.00032 -0.00104 -0.00058 -0.00175 2.06102 R6 2.06357 -0.00009 0.00004 -0.00009 -0.00005 2.06352 R7 2.06362 -0.00012 0.00042 -0.00051 -0.00009 2.06353 R8 4.54707 0.00083 0.07415 0.04008 0.11419 4.66126 R9 2.06197 0.00003 -0.00022 0.00036 0.00014 2.06211 R10 2.06278 -0.00010 -0.00050 0.00023 -0.00027 2.06251 R11 2.06288 -0.00006 0.00019 -0.00027 -0.00008 2.06280 R12 2.06126 -0.00031 -0.00033 -0.00008 -0.00042 2.06084 R13 2.05491 0.00018 -0.00169 0.00118 -0.00055 2.05436 R14 2.06525 0.00004 0.00183 -0.00095 0.00088 2.06613 R15 4.73129 0.00056 0.05586 0.02976 0.08561 4.81690 R16 2.05905 -0.00004 -0.00146 0.00048 -0.00089 2.05816 R17 2.07090 -0.00006 0.00085 -0.00087 -0.00002 2.07088 R18 2.89246 0.00070 0.00105 -0.00095 -0.00004 2.89242 R19 4.54263 0.00069 0.04017 0.02054 0.06079 4.60342 R20 4.67925 0.00036 0.03286 0.01125 0.04426 4.72351 R21 2.06866 -0.00003 0.00056 -0.00063 -0.00007 2.06859 R22 2.06236 -0.00020 -0.00164 0.00027 -0.00143 2.06093 R23 2.88657 0.00000 -0.00212 0.00130 -0.00082 2.88575 R24 4.56053 0.00010 0.04738 0.01441 0.06175 4.62228 R25 2.06873 -0.00022 -0.00045 0.00009 -0.00036 2.06838 R26 2.06719 -0.00026 -0.00025 -0.00036 -0.00061 2.06659 R27 2.06885 -0.00008 -0.00013 0.00011 -0.00002 2.06883 R28 3.00936 0.00205 -0.00288 0.00301 0.00025 3.00961 R29 3.00161 0.00141 0.00234 0.00159 0.00400 3.00560 R30 2.72941 0.00151 -0.00094 0.00143 0.00060 2.73001 R31 2.73482 0.00082 -0.00250 0.00128 -0.00121 2.73361 R32 2.73952 -0.00209 0.00270 -0.00178 0.00092 2.74044 R33 3.11641 0.00068 0.00000 0.00161 0.00161 3.11802 R34 2.74008 -0.00243 0.00229 -0.00167 0.00062 2.74070 R35 3.12037 0.00075 -0.00793 0.00011 -0.00771 3.11266 A1 1.90527 -0.00009 0.00005 0.00003 0.00002 1.90529 A2 1.90597 -0.00011 0.00191 -0.00116 0.00094 1.90691 A3 1.90308 0.00004 0.00192 -0.00144 0.00036 1.90344 A4 1.87411 0.00002 0.00009 0.00042 0.00047 1.87458 A5 1.89293 -0.00017 0.00063 -0.00131 -0.00049 1.89244 A6 1.98122 0.00030 -0.00458 0.00339 -0.00128 1.97993 A7 1.91838 -0.00023 -0.00162 -0.00128 -0.00298 1.91540 A8 1.90880 -0.00002 0.00103 -0.00022 0.00081 1.90961 A9 1.90581 0.00031 0.00251 0.00101 0.00354 1.90935 A10 1.90569 0.00003 0.00064 -0.00032 0.00029 1.90598 A11 1.91607 -0.00005 -0.00091 -0.00033 -0.00115 1.91491 A12 1.90903 -0.00005 -0.00165 0.00115 -0.00051 1.90852 A13 2.57899 0.00030 -0.00084 -0.00079 -0.00168 2.57731 A14 1.91610 0.00006 0.00062 -0.00030 0.00033 1.91642 A15 1.91047 0.00008 -0.00002 0.00086 0.00084 1.91132 A16 1.90706 0.00041 0.00134 0.00084 0.00218 1.90924 A17 1.91231 -0.00015 -0.00027 -0.00121 -0.00148 1.91083 A18 1.91211 -0.00022 -0.00109 -0.00037 -0.00146 1.91065 A19 1.90572 -0.00018 -0.00059 0.00019 -0.00040 1.90532 A20 1.92382 0.00046 0.00063 0.00165 0.00234 1.92616 A21 1.94817 -0.00091 0.00201 -0.00164 0.00035 1.94851 A22 1.87391 0.00013 0.00153 -0.00106 0.00044 1.87435 A23 1.92592 -0.00013 0.00386 -0.00481 -0.00104 1.92488 A24 1.89641 0.00005 -0.00328 0.00262 -0.00066 1.89575 A25 1.89393 0.00043 -0.00513 0.00352 -0.00149 1.89245 A26 2.73834 0.00164 0.01099 0.01101 0.02195 2.76029 A27 1.88741 -0.00037 0.00014 -0.00262 -0.00259 1.88482 A28 1.82929 0.00025 0.00599 0.00078 0.00671 1.83600 A29 2.00169 -0.00011 -0.00354 -0.00207 -0.00547 1.99622 A30 1.87631 -0.00005 -0.00226 0.00125 -0.00084 1.87548 A31 1.92947 0.00031 0.00032 -0.00108 -0.00101 1.92846 A32 1.93325 -0.00003 -0.00041 0.00393 0.00363 1.93687 A33 2.14310 -0.00003 0.00331 0.00084 0.00422 2.14732 A34 2.60118 0.00042 0.00907 0.00838 0.01733 2.61851 A35 1.05555 0.00005 -0.00806 -0.00375 -0.01164 1.04391 A36 1.92180 -0.00011 0.00402 -0.00367 0.00043 1.92223 A37 1.91597 0.00017 -0.00555 -0.00132 -0.00723 1.90874 A38 1.93552 -0.00004 0.00316 -0.00125 0.00202 1.93755 A39 1.87403 -0.00007 -0.00213 0.00183 -0.00015 1.87388 A40 1.91913 0.00006 -0.00072 0.00211 0.00128 1.92040 A41 1.89619 -0.00002 0.00097 0.00248 0.00356 1.89975 A42 2.74576 0.00001 -0.00443 -0.00419 -0.00922 2.73654 A43 1.93341 -0.00018 -0.00053 0.00059 0.00006 1.93347 A44 1.93421 -0.00013 0.00129 -0.00218 -0.00090 1.93331 A45 1.94798 -0.00003 -0.00091 0.00105 0.00014 1.94812 A46 1.87975 0.00012 -0.00025 0.00001 -0.00024 1.87951 A47 1.88309 0.00013 0.00023 0.00031 0.00054 1.88364 A48 1.88290 0.00010 0.00018 0.00024 0.00042 1.88331 A49 2.44717 -0.00010 -0.00118 0.00029 -0.00099 2.44618 A50 1.66196 0.00016 0.00077 0.00067 0.00139 1.66335 A51 2.15835 -0.00007 -0.00015 -0.00179 -0.00183 2.15653 A52 1.94736 0.00034 -0.00792 0.00130 -0.00686 1.94050 A53 1.22611 -0.00039 -0.01322 -0.00851 -0.02148 1.20463 A54 1.93424 0.00003 0.00669 0.00226 0.00890 1.94313 A55 1.67857 0.00046 0.00444 0.00419 0.00859 1.68716 A56 1.88588 -0.00046 0.00612 -0.00125 0.00487 1.89076 A57 2.02119 0.00036 0.00099 -0.00053 0.00048 2.02167 A58 1.79311 -0.00051 -0.00413 0.00055 -0.00357 1.78954 A59 2.09841 -0.00006 -0.00403 -0.00084 -0.00491 2.09350 A60 1.81748 0.00011 -0.00298 0.00264 -0.00028 1.81720 A61 1.80706 0.00053 0.00282 0.00029 0.00310 1.81016 A62 1.88628 -0.00066 0.00288 -0.00086 0.00193 1.88821 A63 2.04542 -0.00013 -0.00149 -0.00310 -0.00454 2.04088 A64 1.76666 0.00037 0.00321 -0.00152 0.00172 1.76839 A65 2.10446 0.00035 -0.00580 0.00386 -0.00197 2.10249 A66 1.80422 -0.00011 0.00083 0.00128 0.00215 1.80637 A67 1.80343 0.00032 0.00247 0.00010 0.00254 1.80597 A68 1.72844 -0.00084 -0.01249 -0.00950 -0.02198 1.70646 D1 -3.03426 0.00006 -0.00668 -0.00306 -0.00968 -3.04394 D2 -0.94231 -0.00005 -0.00624 -0.00438 -0.01065 -0.95295 D3 1.14608 0.00007 -0.00613 -0.00249 -0.00863 1.13746 D4 1.20476 0.00016 -0.00793 -0.00292 -0.01080 1.19396 D5 -2.98648 0.00005 -0.00750 -0.00424 -0.01176 -2.99824 D6 -0.89809 0.00016 -0.00738 -0.00236 -0.00975 -0.90783 D7 -0.96908 -0.00017 -0.00476 -0.00545 -0.01005 -0.97914 D8 1.12287 -0.00028 -0.00433 -0.00676 -0.01102 1.11185 D9 -3.07193 -0.00016 -0.00421 -0.00488 -0.00900 -3.08093 D10 1.15019 0.00010 0.01017 0.00480 0.01489 1.16508 D11 -3.03327 0.00000 0.01021 0.00365 0.01379 -3.01948 D12 -0.94715 0.00008 0.01030 0.00491 0.01513 -0.93202 D13 -3.06876 -0.00008 0.01256 0.00367 0.01629 -3.05247 D14 -0.96904 -0.00018 0.01260 0.00253 0.01519 -0.95385 D15 1.11708 -0.00010 0.01269 0.00379 0.01653 1.13361 D16 -0.92132 0.00020 0.00745 0.00726 0.01473 -0.90660 D17 1.17840 0.00010 0.00749 0.00612 0.01363 1.19203 D18 -3.01867 0.00017 0.00758 0.00737 0.01497 -3.00370 D19 -2.87688 0.00024 -0.01285 -0.00001 -0.01286 -2.88974 D20 -0.73011 -0.00024 -0.00600 -0.00614 -0.01228 -0.74240 D21 1.34346 -0.00015 -0.01016 -0.00345 -0.01362 1.32983 D22 1.34253 0.00040 -0.01402 0.00035 -0.01367 1.32886 D23 -2.79389 -0.00008 -0.00718 -0.00579 -0.01309 -2.80698 D24 -0.72032 0.00001 -0.01134 -0.00309 -0.01443 -0.73475 D25 -0.74952 0.00041 -0.01207 -0.00038 -0.01259 -0.76211 D26 1.39725 -0.00007 -0.00522 -0.00652 -0.01201 1.38524 D27 -2.81237 0.00002 -0.00938 -0.00382 -0.01335 -2.82572 D28 0.88699 0.00026 0.00571 0.00665 0.01251 0.89950 D29 -1.11068 0.00036 0.00534 0.00600 0.01139 -1.09928 D30 3.04877 0.00030 0.00372 0.00176 0.00540 3.05417 D31 2.95989 0.00008 0.00723 0.00512 0.01246 2.97236 D32 0.96223 0.00018 0.00687 0.00447 0.01134 0.97357 D33 -1.16152 0.00011 0.00524 0.00023 0.00535 -1.15617 D34 -1.24198 0.00018 0.00491 0.00688 0.01191 -1.23006 D35 3.04354 0.00028 0.00455 0.00623 0.01079 3.05433 D36 0.91980 0.00021 0.00292 0.00199 0.00480 0.92460 D37 0.52765 -0.00012 -0.00793 -0.00203 -0.00998 0.51766 D38 -1.56619 0.00002 -0.00860 -0.00077 -0.00934 -1.57554 D39 2.62428 0.00009 -0.00642 -0.00179 -0.00820 2.61608 D40 -0.00691 0.00015 0.01085 0.00471 0.01542 0.00851 D41 -1.56344 -0.00021 0.01329 0.00407 0.01742 -1.54601 D42 -0.19864 0.00007 -0.00907 -0.00237 -0.01150 -0.21014 D43 1.94693 -0.00007 -0.00403 -0.00483 -0.00899 1.93794 D44 -2.26025 0.00017 -0.00890 -0.00231 -0.01131 -2.27156 D45 -0.85904 -0.00011 0.00939 0.00566 0.01500 -0.84404 D46 1.14303 0.00010 0.00327 -0.00297 0.00043 1.14346 D47 -0.36216 -0.00017 0.00918 -0.00127 0.00801 -0.35415 D48 3.10945 0.00019 0.00917 -0.00271 0.00654 3.11600 D49 1.60427 -0.00008 0.01509 -0.00101 0.01412 1.61839 D50 -1.06159 0.00030 0.00745 0.00224 0.00985 -1.05174 D51 -2.56677 0.00003 0.01336 0.00394 0.01742 -2.54935 D52 1.03612 0.00030 0.00037 0.00923 0.00960 1.04572 D53 -1.02350 0.00034 0.00388 0.00999 0.01389 -1.00962 D54 -3.11897 0.00028 0.00425 0.00856 0.01287 -3.10611 D55 -3.10785 -0.00003 -0.00183 0.00338 0.00139 -3.10647 D56 1.11571 0.00001 0.00168 0.00415 0.00567 1.12138 D57 -0.97976 -0.00005 0.00205 0.00271 0.00465 -0.97511 D58 -1.02988 0.00008 -0.00471 0.00676 0.00201 -1.02787 D59 -3.08950 0.00012 -0.00119 0.00753 0.00630 -3.08321 D60 1.09821 0.00006 -0.00082 0.00609 0.00528 1.10349 D61 0.85598 -0.00038 -0.00516 -0.00666 -0.01183 0.84415 D62 -2.48795 -0.00049 -0.00866 -0.01217 -0.02085 -2.50879 D63 -2.91665 0.00014 0.00282 0.00208 0.00491 -2.91174 D64 0.02261 0.00003 -0.00068 -0.00343 -0.00411 0.01850 D65 -0.10378 0.00004 -0.01236 -0.00267 -0.01506 -0.11884 D66 1.81507 -0.00008 -0.00656 -0.00158 -0.00826 1.80681 D67 -1.94370 0.00009 -0.00512 0.00266 -0.00233 -1.94604 D68 -0.02485 -0.00004 0.00069 0.00376 0.00446 -0.02039 D69 -1.27930 -0.00010 -0.04151 -0.01824 -0.05970 -1.33900 D70 2.91483 -0.00003 -0.04196 -0.01416 -0.05607 2.85877 D71 0.83994 -0.00005 -0.04044 -0.01903 -0.05944 0.78050 D72 1.05597 0.00012 -0.00705 0.00254 -0.00466 1.05131 D73 3.14140 0.00007 -0.00687 0.00152 -0.00550 3.13590 D74 -1.04276 0.00009 -0.00638 0.00104 -0.00549 -1.04825 D75 -3.09756 0.00001 -0.00038 -0.00150 -0.00189 -3.09945 D76 -1.01214 -0.00004 -0.00020 -0.00252 -0.00273 -1.01487 D77 1.08689 -0.00002 0.00029 -0.00300 -0.00272 1.08417 D78 -1.05125 -0.00005 -0.00278 0.00335 0.00073 -1.05051 D79 1.03418 -0.00010 -0.00260 0.00233 -0.00011 1.03407 D80 3.13321 -0.00008 -0.00211 0.00185 -0.00009 3.13311 D81 0.75402 0.00006 0.04399 0.01995 0.06384 0.81787 D82 -0.35001 0.00012 0.00230 0.00903 0.01136 -0.33865 D83 2.06253 -0.00011 0.00388 0.00586 0.00975 2.07228 D84 -2.26453 0.00037 0.00515 0.00631 0.01148 -2.25306 D85 3.03441 0.00023 0.00647 0.01537 0.02191 3.05632 D86 -0.83623 0.00000 0.00805 0.01219 0.02029 -0.81594 D87 1.11989 0.00048 0.00933 0.01265 0.02202 1.14191 D88 -0.03541 -0.00003 0.00092 0.00538 0.00633 -0.02908 D89 -2.48394 0.00035 0.00839 0.00377 0.01225 -2.47169 D90 1.85355 -0.00021 0.00402 0.00590 0.01002 1.86356 D91 2.95104 -0.00012 -0.00194 0.00143 -0.00054 2.95050 D92 0.50252 0.00026 0.00553 -0.00019 0.00538 0.50790 D93 -1.44318 -0.00030 0.00116 0.00194 0.00315 -1.44003 D94 0.11819 0.00004 -0.00550 -0.00758 -0.01306 0.10513 D95 -2.25621 0.00008 -0.00995 -0.00438 -0.01428 -2.27049 D96 2.01600 -0.00065 -0.00905 -0.00630 -0.01533 2.00067 D97 1.27689 -0.00022 -0.01344 -0.01276 -0.02602 1.25087 D98 -2.58560 -0.00087 -0.01903 -0.01445 -0.03332 -2.61893 D99 -0.58608 -0.00036 -0.01832 -0.01131 -0.02950 -0.61557 D100 0.03443 0.00003 -0.00081 -0.00515 -0.00602 0.02842 D101 2.45513 -0.00062 -0.00640 -0.00684 -0.01332 2.44181 D102 -1.82853 -0.00010 -0.00570 -0.00369 -0.00949 -1.83802 D103 -0.41794 0.00005 -0.00949 -0.00319 -0.01249 -0.43042 D104 1.53436 -0.00057 -0.00509 -0.00423 -0.00916 1.52520 D105 -2.54241 -0.00007 -0.01010 0.00078 -0.00917 -2.55158 Item Value Threshold Converged? Maximum Force 0.002430 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.116101 0.001800 NO RMS Displacement 0.018850 0.001200 NO Predicted change in Energy=-1.895683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.471320 0.296363 -0.007497 2 6 0 -0.457836 -1.457659 0.407667 3 1 0 0.514037 -1.731186 0.820164 4 1 0 -1.232988 -1.661029 1.149406 5 1 0 -0.654747 -2.044760 -0.491743 6 6 0 -2.131723 0.768014 -0.532502 7 1 0 -2.821017 0.693558 0.310169 8 1 0 -2.119087 1.794619 -0.902835 9 1 0 -2.461653 0.102513 -1.332387 10 6 0 0.640154 0.587278 -1.403094 11 1 0 0.845658 1.653069 -1.508737 12 1 0 1.569336 0.032839 -1.297966 13 1 0 0.130039 0.239036 -2.305270 14 6 0 -0.042156 1.257843 1.469288 15 1 0 0.879928 0.849315 1.880468 16 1 0 -0.842606 1.051790 2.188825 17 6 0 0.100553 2.761964 1.224340 18 1 0 -0.840410 3.172914 0.844911 19 1 0 0.861505 2.933600 0.462177 20 6 0 0.510649 3.488567 2.503333 21 1 0 1.472295 3.116178 2.870181 22 1 0 0.617054 4.561843 2.322518 23 1 0 -0.228908 3.352982 3.299078 24 7 0 3.014254 0.948892 0.710449 25 8 0 3.120329 3.115243 -0.458509 26 8 0 2.513630 -1.031540 2.083650 27 16 0 3.937053 1.991018 -0.063397 28 16 0 3.521136 -0.474227 1.207929 29 8 0 5.251517 2.215880 0.506369 30 8 0 4.928561 -0.591866 1.537668 31 9 0 4.253689 1.206092 -1.479760 32 9 0 3.372984 -1.369013 -0.167025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802537 0.000000 3 H 2.401439 1.090646 0.000000 4 H 2.397905 1.091968 1.779162 0.000000 5 H 2.397707 1.091971 1.784793 1.781848 0.000000 6 C 1.804168 2.939292 3.882751 3.088169 3.177234 7 H 2.404112 3.197166 4.154764 2.961458 3.582482 8 H 2.400320 3.880011 4.725819 4.115625 4.129663 9 H 2.398819 3.078507 4.104955 3.283137 2.929568 10 C 1.807677 2.943842 3.214663 3.883143 3.071637 11 H 2.414291 3.879218 4.121521 4.729665 4.118182 12 H 2.428792 3.039769 2.951595 4.088011 3.148485 13 H 2.375853 3.253367 3.714508 4.171675 3.020015 14 C 1.813704 2.945129 3.108860 3.168631 3.889486 15 H 2.386638 3.046455 2.813735 3.361650 4.044538 16 H 2.352095 3.101275 3.385065 2.931242 4.099922 17 C 2.814898 4.334048 4.530202 4.620261 5.159459 18 H 3.022808 4.666878 5.087763 4.859407 5.389363 19 H 2.991995 4.585498 4.691388 5.096057 5.290846 20 C 4.178360 5.458473 5.484422 5.602832 6.398932 21 H 4.473257 5.541603 5.349558 5.753376 6.516297 22 H 4.980748 6.407531 6.470695 6.597195 7.292788 23 H 4.509448 5.617378 5.704888 5.547033 6.609636 24 N 3.618075 4.235395 3.666870 5.004341 4.885569 25 O 4.587966 5.870686 5.649392 6.659544 6.393585 26 O 3.878937 3.438038 2.466632 3.912315 4.206884 27 S 4.723213 5.606276 5.133471 6.444972 6.128263 28 S 4.243910 4.176096 3.282217 4.900369 4.774249 29 O 6.058008 6.789797 6.174262 7.582395 7.350730 30 O 5.686405 5.571335 4.615288 6.265663 6.115777 31 F 5.031985 5.732052 5.282258 6.725809 5.969669 32 F 4.192565 3.874701 3.046192 4.799295 4.096912 6 7 8 9 10 6 C 0.000000 7 H 1.091222 0.000000 8 H 1.091432 1.782252 0.000000 9 H 1.091587 1.782265 1.779070 0.000000 10 C 2.910996 3.863454 3.053088 3.140255 0.000000 11 H 3.255941 4.203997 3.029334 3.656997 1.090551 12 H 3.850228 4.722060 4.106636 4.031738 1.087122 13 H 2.922001 3.969363 3.073309 2.771643 1.093349 14 C 2.934857 3.063339 3.198240 3.877904 3.027505 15 H 3.859932 4.023319 4.199341 4.695350 3.302716 16 H 3.024561 2.751688 3.426304 3.990159 3.913595 17 C 3.470646 3.694534 3.222953 4.491595 3.453091 18 H 3.057498 3.218068 2.566968 4.098343 3.732440 19 H 3.826038 4.312989 3.470514 4.720052 3.005571 20 C 4.857965 4.870528 4.624603 5.917151 4.867691 21 H 5.484621 5.554753 5.374029 6.497669 5.034747 22 H 5.486352 5.552794 5.054394 6.536237 5.447742 23 H 4.998377 4.767090 4.863882 6.082859 5.524021 24 N 5.297048 5.854555 5.446937 5.905513 3.199090 25 O 5.753173 6.461812 5.421527 6.403024 3.665257 26 O 5.626895 5.880447 6.194217 6.140751 4.276431 27 S 6.208530 6.891624 6.117194 6.791187 3.825548 28 S 6.043763 6.510960 6.435456 6.525304 4.030420 29 O 7.595248 8.217163 7.515924 8.206115 5.250053 30 O 7.482144 7.950788 7.830754 7.958306 5.331875 31 F 6.470139 7.315600 6.425844 6.807012 3.666939 32 F 5.916270 6.545805 6.380660 6.129147 3.580963 11 12 13 14 15 11 H 0.000000 12 H 1.786975 0.000000 13 H 1.773715 1.768829 0.000000 14 C 3.132579 3.428591 3.913427 0.000000 15 H 3.483375 3.353261 4.295949 1.089130 0.000000 16 H 4.108982 4.360440 4.669421 1.095861 1.761591 17 C 3.042127 3.995932 4.338684 1.530603 2.167062 18 H 3.269925 4.500985 4.412827 2.166691 3.071002 19 H 2.350428 3.466056 3.931219 2.153842 2.521137 20 C 4.424702 5.245259 5.816096 2.520112 2.736782 21 H 4.659215 5.185542 6.071646 2.776593 2.543442 22 H 4.815781 5.875936 6.351399 3.475482 3.747983 23 H 5.211476 5.948937 6.421388 2.787941 3.083881 24 N 3.181738 2.638308 4.232866 3.164321 2.436023 25 O 2.900872 3.551265 4.541467 4.143385 3.952801 26 O 4.784819 3.668776 5.153493 3.485793 2.499575 27 S 3.429277 3.311300 4.752767 4.326751 3.798436 28 S 4.366216 3.216543 4.934658 3.970570 3.029860 29 O 4.877397 4.645401 6.167882 5.465164 4.781886 30 O 5.566903 4.440210 6.203578 5.304161 4.311142 31 F 3.437339 2.935187 4.315224 5.210935 4.775006 32 F 4.161796 2.548992 4.204118 4.608804 3.915167 16 17 18 19 20 16 H 0.000000 17 C 2.178182 0.000000 18 H 2.511031 1.094649 0.000000 19 H 3.070263 1.090596 1.760759 0.000000 20 C 2.805013 1.527074 2.162258 2.144156 0.000000 21 H 3.175644 2.171621 3.074661 2.490960 1.094538 22 H 3.803808 2.170791 2.497329 2.484311 1.093590 23 H 2.627694 2.182289 2.535606 3.068044 1.094778 24 N 4.131773 3.470010 4.452279 2.938543 3.991543 25 O 5.193367 3.475030 4.170093 2.446005 3.965136 26 O 3.951663 4.577338 5.519192 4.591407 4.961796 27 S 5.366544 4.119631 5.004603 3.259399 4.535526 28 S 4.725794 4.708884 5.697060 4.386692 5.142454 29 O 6.428382 5.229352 6.175928 4.448514 5.299379 30 O 6.035891 5.886936 6.923475 5.488764 6.091008 31 F 6.281285 5.194365 5.934839 4.273442 5.923264 32 F 5.401992 5.450658 6.277404 5.021544 6.238578 21 22 23 24 25 21 H 0.000000 22 H 1.766725 0.000000 23 H 1.770344 1.769369 0.000000 24 N 3.426253 4.625879 4.795701 0.000000 25 O 3.714322 4.011627 5.039183 2.463897 0.000000 26 O 4.348169 5.911006 5.312514 2.461385 4.901679 27 S 3.993357 4.829506 5.524167 1.592615 1.444657 28 S 4.455540 5.919291 5.751805 1.590497 3.977682 29 O 4.547599 5.502743 6.255180 2.579196 2.506353 30 O 5.241274 6.765043 6.727843 2.592836 4.582257 31 F 5.505140 6.240472 6.894933 2.529696 2.443832 32 F 5.740573 6.997716 6.876390 2.504263 4.500816 26 27 28 29 30 26 O 0.000000 27 S 3.971373 0.000000 28 S 1.446566 2.804762 0.000000 29 O 4.530958 1.450176 3.274612 0.000000 30 O 2.514618 3.196527 1.450314 3.008541 0.000000 31 F 4.553317 1.649985 3.253272 2.441319 3.576727 32 F 2.432677 3.408625 1.647146 4.102902 2.435109 31 32 31 F 0.000000 32 F 3.021602 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.507167 -0.481863 -0.416023 2 6 0 -2.514726 -2.230813 0.020162 3 1 0 -1.543238 -2.513125 0.427616 4 1 0 -3.286169 -2.414303 0.770897 5 1 0 -2.727698 -2.825775 -0.870378 6 6 0 -4.165285 0.006945 -0.932482 7 1 0 -4.848191 -0.047663 -0.083117 8 1 0 -4.141445 1.028768 -1.315280 9 1 0 -4.511494 -0.663331 -1.721425 10 6 0 -1.403912 -0.223422 -1.824474 11 1 0 -1.184374 0.838013 -1.944731 12 1 0 -0.481736 -0.789668 -1.720599 13 1 0 -1.926713 -0.575165 -2.717988 14 6 0 -2.051679 0.491028 1.045325 15 1 0 -1.131883 0.074426 1.453516 16 1 0 -2.848648 0.304947 1.774108 17 6 0 -1.889979 1.989941 0.781020 18 1 0 -2.828341 2.409610 0.404708 19 1 0 -1.133357 2.141660 0.010368 20 6 0 -1.458582 2.725900 2.047596 21 1 0 -0.499107 2.344342 2.410687 22 1 0 -1.338678 3.795324 1.852932 23 1 0 -2.193011 2.610325 2.851209 24 7 0 0.993359 0.129773 0.264191 25 8 0 1.119690 2.280276 -0.931705 26 8 0 0.476924 -1.826813 1.665434 27 16 0 1.923941 1.149402 -0.530037 28 16 0 1.484498 -1.294332 0.774473 29 8 0 3.246349 1.362421 0.025723 30 8 0 2.892950 -1.427941 1.093574 31 9 0 2.217160 0.343195 -1.939471 32 9 0 1.311810 -2.203303 -0.588260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4995752 0.2907988 0.2472923 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1860.6542771819 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1860.5821364919 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1860.6064070227 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.81D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002830 -0.000845 -0.001804 Ang= -0.40 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17107632. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 2382 867. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-09 for 1960 1692. Iteration 2 A*A^-1 deviation from unit magnitude is 7.99D-15 for 392. Iteration 2 A*A^-1 deviation from orthogonality is 4.68D-15 for 2117 784. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 587. Iteration 2 A^-1*A deviation from orthogonality is 4.69D-16 for 2355 993. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04264 SCF Done: E(RB3LYP) = -1931.62238176 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.23 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.001541144 0.000367678 0.000396693 2 6 -0.000092310 -0.000049050 -0.000649100 3 1 -0.000295882 0.000108866 -0.000194626 4 1 0.000145299 0.000087781 0.000036384 5 1 0.000087237 -0.000004886 0.000085673 6 6 -0.000436029 -0.000052027 -0.000525784 7 1 0.000009406 0.000031543 0.000030046 8 1 -0.000048345 -0.000027056 0.000030965 9 1 -0.000098368 0.000089730 0.000016126 10 6 -0.001130213 -0.000344503 -0.002598925 11 1 0.000509302 -0.000310843 0.000332795 12 1 -0.000258747 0.000437530 0.001955199 13 1 -0.000166273 0.000118308 0.000300279 14 6 -0.000993489 0.000383808 0.001325666 15 1 -0.000347287 -0.001067949 -0.000621784 16 1 0.000161334 -0.000232298 -0.000206959 17 6 0.000377992 0.000376582 -0.000275008 18 1 -0.000029506 -0.000096923 0.000249426 19 1 -0.000066065 0.000551650 -0.000426828 20 6 0.000175796 0.000255477 0.000298306 21 1 -0.000098300 -0.000051211 -0.000166556 22 1 -0.000048347 -0.000062629 -0.000024738 23 1 -0.000006401 -0.000063960 -0.000139889 24 7 -0.002046703 -0.000166716 0.000604184 25 8 -0.001448515 0.000588917 0.000390462 26 8 -0.000781233 -0.000170502 0.000919616 27 16 0.005310622 0.000898689 0.000864266 28 16 0.004733092 0.000142014 0.001425650 29 8 -0.002167600 -0.000407917 -0.001147948 30 8 -0.002688359 0.000592978 -0.000267096 31 9 -0.000227027 -0.000122110 -0.000433840 32 9 0.000423775 -0.001800970 -0.001582656 ------------------------------------------------------------------- Cartesian Forces: Max 0.005310622 RMS 0.001047514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002715863 RMS 0.000437558 Search for a local minimum. Step number 5 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -3.19D-04 DEPred=-1.90D-04 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.3349D+00 7.4598D-01 Trust test= 1.68D+00 RLast= 2.49D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00281 0.00377 0.00378 0.00470 0.00622 Eigenvalues --- 0.00969 0.01026 0.01291 0.01807 0.02060 Eigenvalues --- 0.02384 0.03085 0.03127 0.03281 0.03688 Eigenvalues --- 0.04112 0.04136 0.04551 0.04649 0.04903 Eigenvalues --- 0.05356 0.05421 0.05468 0.05574 0.05672 Eigenvalues --- 0.06073 0.06127 0.06177 0.06238 0.06520 Eigenvalues --- 0.06872 0.06937 0.07250 0.08198 0.08261 Eigenvalues --- 0.09578 0.09841 0.10082 0.11002 0.11272 Eigenvalues --- 0.11550 0.11972 0.12976 0.13156 0.13721 Eigenvalues --- 0.14081 0.14718 0.15995 0.15999 0.16000 Eigenvalues --- 0.16002 0.16017 0.16130 0.16211 0.16885 Eigenvalues --- 0.17502 0.18575 0.18886 0.20685 0.22839 Eigenvalues --- 0.23633 0.24779 0.24846 0.25289 0.28841 Eigenvalues --- 0.29533 0.30157 0.32397 0.33203 0.34103 Eigenvalues --- 0.34202 0.34349 0.34555 0.34591 0.34621 Eigenvalues --- 0.34667 0.34693 0.34699 0.34709 0.34715 Eigenvalues --- 0.34960 0.34998 0.40425 0.42551 0.46958 Eigenvalues --- 0.49298 0.83139 0.92917 1.00846 1.05312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.15972317D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95653 -0.94318 -0.23651 0.22316 Iteration 1 RMS(Cart)= 0.02264408 RMS(Int)= 0.00032026 Iteration 2 RMS(Cart)= 0.00030217 RMS(Int)= 0.00012159 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40630 -0.00011 -0.00285 0.00015 -0.00286 3.40344 R2 3.40938 0.00067 0.00426 -0.00093 0.00332 3.41271 R3 3.41601 -0.00020 -0.00138 -0.00050 -0.00198 3.41403 R4 3.42740 0.00032 -0.00072 0.00055 -0.00034 3.42706 R5 2.06102 0.00001 -0.00179 0.00065 -0.00141 2.05961 R6 2.06352 -0.00007 -0.00022 0.00008 -0.00015 2.06338 R7 2.06353 -0.00011 -0.00022 -0.00016 -0.00038 2.06315 R8 4.66126 0.00033 0.09330 0.02546 0.11856 4.77982 R9 2.06211 0.00005 0.00012 0.00020 0.00032 2.06243 R10 2.06251 -0.00005 -0.00038 0.00006 -0.00033 2.06218 R11 2.06280 -0.00005 -0.00012 -0.00013 -0.00025 2.06255 R12 2.06084 -0.00026 -0.00104 0.00034 -0.00069 2.06015 R13 2.05436 0.00040 -0.00013 0.00091 0.00084 2.05521 R14 2.06613 -0.00020 0.00077 -0.00095 -0.00018 2.06595 R15 4.81690 0.00049 0.07071 0.04172 0.11254 4.92944 R16 2.05816 0.00029 -0.00068 0.00043 -0.00016 2.05800 R17 2.07088 -0.00021 -0.00014 -0.00071 -0.00086 2.07002 R18 2.89242 0.00083 0.00164 0.00082 0.00234 2.89476 R19 4.60342 0.00032 0.05033 0.00897 0.05932 4.66274 R20 4.72351 0.00013 0.03275 0.00597 0.03891 4.76242 R21 2.06859 -0.00010 -0.00014 -0.00027 -0.00040 2.06818 R22 2.06093 -0.00007 -0.00142 0.00018 -0.00130 2.05963 R23 2.88575 0.00002 -0.00078 0.00014 -0.00063 2.88512 R24 4.62228 -0.00035 0.04456 0.00354 0.04807 4.67035 R25 2.06838 -0.00011 -0.00062 0.00015 -0.00047 2.06791 R26 2.06659 -0.00004 -0.00080 0.00051 -0.00030 2.06629 R27 2.06883 -0.00012 -0.00019 -0.00023 -0.00042 2.06841 R28 3.00961 0.00210 0.00260 0.00161 0.00431 3.01391 R29 3.00560 0.00095 0.00478 0.00094 0.00579 3.01139 R30 2.73001 0.00129 0.00143 0.00044 0.00197 2.73198 R31 2.73361 0.00108 -0.00014 0.00030 0.00025 2.73386 R32 2.74044 -0.00250 -0.00047 -0.00123 -0.00171 2.73873 R33 3.11802 0.00042 0.00199 0.00013 0.00212 3.12014 R34 2.74070 -0.00272 -0.00094 -0.00112 -0.00206 2.73864 R35 3.11266 0.00190 -0.00395 0.00232 -0.00142 3.11124 A1 1.90529 0.00011 -0.00157 0.00194 0.00025 1.90554 A2 1.90691 -0.00040 0.00025 -0.00669 -0.00627 1.90063 A3 1.90344 -0.00003 0.00032 -0.00063 -0.00032 1.90312 A4 1.87458 0.00000 -0.00082 0.00236 0.00161 1.87620 A5 1.89244 -0.00016 -0.00095 0.00111 0.00037 1.89280 A6 1.97993 0.00048 0.00253 0.00207 0.00436 1.98429 A7 1.91540 0.00014 -0.00416 0.00265 -0.00164 1.91375 A8 1.90961 -0.00009 0.00045 -0.00062 -0.00016 1.90945 A9 1.90935 0.00007 0.00416 -0.00011 0.00411 1.91346 A10 1.90598 -0.00017 0.00027 -0.00214 -0.00181 1.90417 A11 1.91491 -0.00002 -0.00075 -0.00021 -0.00092 1.91399 A12 1.90852 0.00006 0.00003 0.00042 0.00042 1.90894 A13 2.57731 -0.00001 -0.00107 -0.00197 -0.00305 2.57426 A14 1.91642 -0.00012 0.00018 -0.00150 -0.00132 1.91510 A15 1.91132 0.00005 0.00072 0.00047 0.00118 1.91250 A16 1.90924 0.00022 0.00328 -0.00052 0.00276 1.91199 A17 1.91083 -0.00003 -0.00180 0.00007 -0.00172 1.90911 A18 1.91065 -0.00005 -0.00169 0.00062 -0.00107 1.90958 A19 1.90532 -0.00008 -0.00069 0.00087 0.00017 1.90549 A20 1.92616 0.00033 0.00213 0.00052 0.00278 1.92894 A21 1.94851 -0.00090 -0.00189 -0.00469 -0.00668 1.94183 A22 1.87435 -0.00001 0.00126 -0.00080 0.00042 1.87477 A23 1.92488 -0.00010 -0.00369 -0.00041 -0.00422 1.92066 A24 1.89575 0.00011 0.00102 0.00225 0.00324 1.89899 A25 1.89245 0.00060 0.00128 0.00337 0.00490 1.89734 A26 2.76029 0.00159 0.01939 0.01146 0.03072 2.79101 A27 1.88482 -0.00028 -0.00377 -0.00103 -0.00495 1.87987 A28 1.83600 0.00006 0.00608 -0.00151 0.00456 1.84056 A29 1.99622 0.00000 -0.00347 -0.00062 -0.00399 1.99222 A30 1.87548 -0.00008 -0.00120 0.00047 -0.00054 1.87493 A31 1.92846 0.00023 -0.00166 0.00125 -0.00070 1.92777 A32 1.93687 0.00004 0.00429 0.00135 0.00573 1.94261 A33 2.14732 -0.00006 0.00364 -0.00042 0.00337 2.15069 A34 2.61851 0.00032 0.01510 0.00904 0.02405 2.64256 A35 1.04391 0.00012 -0.00917 -0.00192 -0.01095 1.03296 A36 1.92223 -0.00015 0.00055 -0.00093 -0.00024 1.92199 A37 1.90874 0.00012 -0.00514 -0.00008 -0.00564 1.90310 A38 1.93755 0.00014 0.00155 0.00132 0.00300 1.94054 A39 1.87388 0.00001 0.00088 0.00155 0.00255 1.87643 A40 1.92040 0.00001 0.00059 0.00020 0.00068 1.92109 A41 1.89975 -0.00014 0.00147 -0.00208 -0.00044 1.89932 A42 2.73654 -0.00017 -0.00815 -0.00624 -0.01471 2.72183 A43 1.93347 -0.00020 -0.00071 -0.00070 -0.00141 1.93206 A44 1.93331 -0.00003 -0.00088 0.00029 -0.00059 1.93272 A45 1.94812 -0.00008 -0.00015 -0.00029 -0.00045 1.94767 A46 1.87951 0.00010 0.00013 0.00012 0.00024 1.87976 A47 1.88364 0.00015 0.00099 0.00035 0.00134 1.88497 A48 1.88331 0.00008 0.00072 0.00028 0.00099 1.88430 A49 2.44618 0.00011 -0.00115 0.00037 -0.00093 2.44525 A50 1.66335 0.00019 0.00079 0.00086 0.00155 1.66489 A51 2.15653 -0.00032 -0.00088 -0.00155 -0.00224 2.15429 A52 1.94050 0.00075 -0.00329 0.00425 0.00068 1.94118 A53 1.20463 -0.00013 -0.01743 -0.00552 -0.02270 1.18193 A54 1.94313 -0.00002 0.00689 -0.00106 0.00589 1.94902 A55 1.68716 0.00025 0.00842 0.00216 0.01046 1.69762 A56 1.89076 -0.00086 0.00214 -0.00133 0.00076 1.89152 A57 2.02167 0.00052 0.00095 0.00353 0.00446 2.02613 A58 1.78954 0.00004 -0.00345 -0.00004 -0.00342 1.78612 A59 2.09350 0.00024 -0.00374 0.00104 -0.00266 2.09084 A60 1.81720 0.00000 -0.00038 -0.00200 -0.00237 1.81483 A61 1.81016 0.00005 0.00431 -0.00217 0.00215 1.81231 A62 1.88821 -0.00056 0.00012 -0.00082 -0.00070 1.88751 A63 2.04088 -0.00004 -0.00475 0.00253 -0.00220 2.03868 A64 1.76839 0.00049 0.00330 -0.00115 0.00211 1.77050 A65 2.10249 0.00030 -0.00171 0.00087 -0.00096 2.10154 A66 1.80637 -0.00028 0.00096 -0.00103 0.00004 1.80642 A67 1.80597 0.00019 0.00446 -0.00141 0.00307 1.80904 A68 1.70646 -0.00074 -0.01842 -0.00951 -0.02785 1.67861 D1 -3.04394 0.00013 -0.00796 -0.00094 -0.00894 -3.05288 D2 -0.95295 -0.00004 -0.00989 -0.00231 -0.01226 -0.96521 D3 1.13746 0.00002 -0.00708 -0.00225 -0.00934 1.12812 D4 1.19396 0.00030 -0.00627 -0.00108 -0.00745 1.18651 D5 -2.99824 0.00012 -0.00820 -0.00246 -0.01077 -3.00901 D6 -0.90783 0.00019 -0.00539 -0.00239 -0.00785 -0.91568 D7 -0.97914 -0.00001 -0.00981 0.00117 -0.00854 -0.98768 D8 1.11185 -0.00019 -0.01173 -0.00021 -0.01186 1.09998 D9 -3.08093 -0.00012 -0.00892 -0.00014 -0.00895 -3.08987 D10 1.16508 0.00015 0.01275 0.00522 0.01793 1.18301 D11 -3.01948 0.00007 0.01110 0.00467 0.01573 -3.00375 D12 -0.93202 0.00015 0.01268 0.00570 0.01834 -0.91368 D13 -3.05247 -0.00026 0.01178 -0.00035 0.01150 -3.04097 D14 -0.95385 -0.00034 0.01014 -0.00090 0.00930 -0.94455 D15 1.13361 -0.00027 0.01171 0.00013 0.01192 1.14552 D16 -0.90660 0.00022 0.01378 0.00422 0.01797 -0.88863 D17 1.19203 0.00014 0.01213 0.00368 0.01577 1.20779 D18 -3.00370 0.00021 0.01370 0.00471 0.01838 -2.98532 D19 -2.88974 0.00028 -0.00833 -0.00118 -0.00958 -2.89932 D20 -0.74240 -0.00024 -0.01273 -0.00462 -0.01767 -0.76007 D21 1.32983 -0.00003 -0.01148 -0.00370 -0.01528 1.31455 D22 1.32886 0.00037 -0.00619 -0.00120 -0.00737 1.32149 D23 -2.80698 -0.00015 -0.01058 -0.00463 -0.01547 -2.82245 D24 -0.73475 0.00006 -0.00934 -0.00372 -0.01307 -0.74783 D25 -0.76211 0.00028 -0.00599 -0.00546 -0.01161 -0.77372 D26 1.38524 -0.00024 -0.01038 -0.00889 -0.01970 1.36554 D27 -2.82572 -0.00003 -0.00914 -0.00798 -0.01731 -2.84303 D28 0.89950 -0.00008 0.01220 -0.00447 0.00789 0.90739 D29 -1.09928 0.00011 0.01228 -0.00382 0.00854 -1.09075 D30 3.05417 0.00001 0.00472 -0.00406 0.00056 3.05473 D31 2.97236 -0.00006 0.00997 -0.00185 0.00821 2.98056 D32 0.97357 0.00013 0.01006 -0.00120 0.00886 0.98243 D33 -1.15617 0.00003 0.00249 -0.00144 0.00088 -1.15529 D34 -1.23006 0.00013 0.00988 0.00317 0.01323 -1.21683 D35 3.05433 0.00031 0.00997 0.00383 0.01388 3.06821 D36 0.92460 0.00022 0.00240 0.00358 0.00590 0.93050 D37 0.51766 -0.00005 -0.00698 0.00468 -0.00235 0.51531 D38 -1.57554 0.00008 -0.00517 0.00514 -0.00004 -1.57558 D39 2.61608 0.00012 -0.00491 0.00607 0.00111 2.61718 D40 0.00851 0.00006 0.01191 -0.00535 0.00647 0.01499 D41 -1.54601 -0.00018 0.01193 -0.00604 0.00593 -1.54008 D42 -0.21014 0.00011 -0.00803 -0.00069 -0.00883 -0.21897 D43 1.93794 -0.00016 -0.00904 -0.00359 -0.01288 1.92506 D44 -2.27156 0.00028 -0.00923 0.00095 -0.00845 -2.28002 D45 -0.84404 0.00006 0.01184 0.00457 0.01627 -0.82777 D46 1.14346 0.00023 0.00039 0.00115 0.00163 1.14510 D47 -0.35415 -0.00007 0.00523 0.00108 0.00638 -0.34777 D48 3.11600 0.00013 0.00505 -0.00086 0.00427 3.12026 D49 1.61839 -0.00017 0.00988 -0.00094 0.00901 1.62740 D50 -1.05174 0.00027 0.00855 0.00181 0.01052 -1.04122 D51 -2.54935 -0.00004 0.01338 0.00174 0.01526 -2.53409 D52 1.04572 0.00026 0.01193 0.00989 0.02189 1.06761 D53 -1.00962 0.00026 0.01358 0.00860 0.02230 -0.98732 D54 -3.10611 0.00027 0.01412 0.01040 0.02461 -3.08149 D55 -3.10647 0.00007 0.00311 0.00905 0.01200 -3.09447 D56 1.12138 0.00007 0.00476 0.00776 0.01240 1.13379 D57 -0.97511 0.00009 0.00530 0.00955 0.01472 -0.96039 D58 -1.02787 0.00015 0.00329 0.01130 0.01456 -1.01331 D59 -3.08321 0.00015 0.00494 0.01001 0.01496 -3.06824 D60 1.10349 0.00016 0.00547 0.01180 0.01728 1.12077 D61 0.84415 -0.00026 -0.01005 -0.01273 -0.02281 0.82134 D62 -2.50879 -0.00040 -0.01773 -0.01484 -0.03261 -2.54141 D63 -2.91174 0.00017 0.00489 -0.00246 0.00246 -2.90928 D64 0.01850 0.00003 -0.00279 -0.00457 -0.00734 0.01115 D65 -0.11884 0.00010 -0.01153 0.00154 -0.01004 -0.12888 D66 1.80681 -0.00002 -0.00680 -0.00028 -0.00726 1.79954 D67 -1.94604 0.00008 -0.00170 0.00685 0.00528 -1.94076 D68 -0.02039 -0.00003 0.00302 0.00503 0.00806 -0.01233 D69 -1.33900 -0.00002 -0.04831 -0.00181 -0.05006 -1.38907 D70 2.85877 0.00008 -0.04669 -0.00155 -0.04811 2.81066 D71 0.78050 0.00013 -0.04868 -0.00152 -0.05012 0.73038 D72 1.05131 0.00009 -0.00299 0.00318 0.00001 1.05132 D73 3.13590 0.00007 -0.00386 0.00306 -0.00098 3.13492 D74 -1.04825 0.00010 -0.00366 0.00341 -0.00043 -1.04868 D75 -3.09945 0.00001 -0.00083 0.00303 0.00219 -3.09726 D76 -1.01487 -0.00001 -0.00170 0.00291 0.00120 -1.01367 D77 1.08417 0.00001 -0.00150 0.00326 0.00176 1.08593 D78 -1.05051 -0.00005 0.00145 0.00379 0.00542 -1.04510 D79 1.03407 -0.00007 0.00057 0.00367 0.00442 1.03850 D80 3.13311 -0.00005 0.00078 0.00402 0.00498 3.13809 D81 0.81787 0.00001 0.05116 -0.00273 0.04834 0.86621 D82 -0.33865 0.00008 0.01008 0.00923 0.01930 -0.31935 D83 2.07228 0.00006 0.00776 0.01302 0.02073 2.09300 D84 -2.25306 0.00037 0.01122 0.01194 0.02313 -2.22992 D85 3.05632 0.00020 0.01917 0.01149 0.03069 3.08701 D86 -0.81594 0.00017 0.01685 0.01528 0.03212 -0.78382 D87 1.14191 0.00048 0.02031 0.01420 0.03452 1.17644 D88 -0.02908 -0.00004 0.00437 0.00719 0.01152 -0.01756 D89 -2.47169 0.00020 0.01227 0.00397 0.01629 -2.45540 D90 1.86356 -0.00032 0.00682 0.00532 0.01222 1.87578 D91 2.95050 -0.00009 -0.00160 0.00582 0.00412 2.95463 D92 0.50790 0.00015 0.00630 0.00260 0.00889 0.51679 D93 -1.44003 -0.00037 0.00085 0.00395 0.00482 -1.43522 D94 0.10513 -0.00005 -0.01074 -0.00297 -0.01384 0.09129 D95 -2.27049 -0.00014 -0.01074 -0.00810 -0.01890 -2.28938 D96 2.00067 -0.00034 -0.01395 -0.00438 -0.01840 1.98227 D97 1.25087 -0.00001 -0.01985 -0.01210 -0.03174 1.21913 D98 -2.61893 -0.00044 -0.02949 -0.00800 -0.03729 -2.65622 D99 -0.61557 -0.00024 -0.02397 -0.01011 -0.03385 -0.64942 D100 0.02842 0.00004 -0.00411 -0.00700 -0.01116 0.01726 D101 2.44181 -0.00039 -0.01375 -0.00289 -0.01672 2.42509 D102 -1.83802 -0.00020 -0.00824 -0.00501 -0.01327 -1.85129 D103 -0.43042 0.00000 -0.00956 -0.00195 -0.01128 -0.44170 D104 1.52520 -0.00052 -0.00801 -0.00355 -0.01130 1.51390 D105 -2.55158 -0.00023 -0.00739 -0.00372 -0.01090 -2.56248 Item Value Threshold Converged? Maximum Force 0.002716 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.134678 0.001800 NO RMS Displacement 0.022656 0.001200 NO Predicted change in Energy=-1.569732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.484876 0.298859 -0.010555 2 6 0 -0.481423 -1.455992 0.394630 3 1 0 0.489342 -1.735817 0.803521 4 1 0 -1.254318 -1.657929 1.138998 5 1 0 -0.683463 -2.040598 -0.505025 6 6 0 -2.141087 0.781064 -0.545175 7 1 0 -2.832031 0.721933 0.297577 8 1 0 -2.119481 1.803961 -0.924728 9 1 0 -2.478259 0.111394 -1.338351 10 6 0 0.637472 0.581303 -1.397805 11 1 0 0.846669 1.645372 -1.509592 12 1 0 1.566445 0.029948 -1.272020 13 1 0 0.137051 0.223694 -2.301628 14 6 0 -0.061583 1.249792 1.474509 15 1 0 0.860446 0.836540 1.880841 16 1 0 -0.860476 1.038986 2.193709 17 6 0 0.087169 2.755203 1.233361 18 1 0 -0.856845 3.173471 0.870487 19 1 0 0.837288 2.918965 0.459796 20 6 0 0.525505 3.477052 2.505259 21 1 0 1.491354 3.097280 2.852216 22 1 0 0.635909 4.549561 2.323245 23 1 0 -0.200201 3.344850 3.313916 24 7 0 3.025912 0.947323 0.703293 25 8 0 3.121280 3.119574 -0.462788 26 8 0 2.544121 -1.026228 2.096615 27 16 0 3.942182 1.993753 -0.077169 28 16 0 3.553729 -0.461909 1.227609 29 8 0 5.262614 2.220991 0.475294 30 8 0 4.956333 -0.543436 1.583003 31 9 0 4.238880 1.210434 -1.500029 32 9 0 3.444252 -1.379261 -0.135145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801024 0.000000 3 H 2.398276 1.089899 0.000000 4 H 2.396357 1.091892 1.777347 0.000000 5 H 2.399374 1.091771 1.783439 1.781887 0.000000 6 C 1.805927 2.939751 3.882374 3.093781 3.176170 7 H 2.404802 3.205952 4.162695 2.976727 3.590556 8 H 2.402702 3.879592 4.724704 4.122153 4.125401 9 H 2.402448 3.073642 4.099569 3.281127 2.923491 10 C 1.806627 2.935187 3.199504 3.876647 3.068597 11 H 2.415206 3.874061 4.112252 4.726623 4.115438 12 H 2.423123 3.029770 2.930179 4.076596 3.152385 13 H 2.375176 3.236304 3.688597 4.161048 3.004671 14 C 1.813523 2.943411 3.109278 3.160700 3.889981 15 H 2.382514 3.043869 2.813425 3.353346 4.044000 16 H 2.355344 3.099239 3.384400 2.922478 4.098577 17 C 2.812150 4.331389 4.529433 4.613482 5.159027 18 H 3.029520 4.668973 5.090954 4.855152 5.395240 19 H 2.972256 4.569846 4.680408 5.077803 5.276441 20 C 4.177452 5.459266 5.483724 5.603790 6.400615 21 H 4.464538 5.537496 5.344156 5.752029 6.511427 22 H 4.977073 6.405830 6.468155 6.596084 7.291779 23 H 4.517877 5.625780 5.708829 5.556008 6.619735 24 N 3.640841 4.262933 3.693708 5.029666 4.913976 25 O 4.600578 5.886463 5.666168 6.673538 6.411336 26 O 3.920567 3.497909 2.529372 3.967898 4.267876 27 S 4.740881 5.629532 5.158238 6.466642 6.152694 28 S 4.292104 4.238456 3.345618 4.955364 4.842321 29 O 6.079827 6.820607 6.208719 7.612945 7.380921 30 O 5.731985 5.640407 4.688643 6.325458 6.197471 31 F 5.036206 5.742893 5.295826 6.735517 5.982366 32 F 4.274303 3.962005 3.120853 4.876234 4.196690 6 7 8 9 10 6 C 0.000000 7 H 1.091390 0.000000 8 H 1.091259 1.781163 0.000000 9 H 1.091454 1.781621 1.778929 0.000000 10 C 2.913292 3.864136 3.052783 3.151527 0.000000 11 H 3.256349 4.201361 3.027418 3.665727 1.090184 12 H 3.852047 4.721130 4.105336 4.046067 1.087569 13 H 2.930136 3.977381 3.079778 2.789329 1.093253 14 C 2.936522 3.056008 3.209109 3.879233 3.030799 15 H 3.859771 4.019234 4.205601 4.694250 3.296117 16 H 3.034464 2.753701 3.448902 3.994133 3.918200 17 C 3.467786 3.678533 3.229785 4.492755 3.457124 18 H 3.062187 3.199941 2.587006 4.109046 3.754659 19 H 3.801487 4.279856 3.450017 4.701982 2.992536 20 C 4.866643 4.872124 4.643274 5.926516 4.861256 21 H 5.486506 5.555187 5.382945 6.498783 5.012178 22 H 5.490092 5.548033 5.067526 6.542373 5.439971 23 H 5.023208 4.785867 4.901436 6.106421 5.526228 24 N 5.318288 5.876300 5.464371 5.929839 3.202067 25 O 5.759160 6.462875 5.423080 6.416431 3.672381 26 O 5.674198 5.932589 6.235997 6.190111 4.293069 27 S 6.220595 6.902748 6.123572 6.808518 3.828865 28 S 6.092509 6.560821 6.477039 6.580099 4.060252 29 O 7.611146 8.234200 7.525244 8.225620 5.252526 30 O 7.527072 7.994504 7.865502 8.014753 5.366826 31 F 6.465298 7.312168 6.411863 6.808375 3.657376 32 F 6.002594 6.632797 6.458442 6.224620 3.649129 11 12 13 14 15 11 H 0.000000 12 H 1.784408 0.000000 13 H 1.775401 1.772230 0.000000 14 C 3.144243 3.417882 3.918105 0.000000 15 H 3.485604 3.330099 4.288582 1.089046 0.000000 16 H 4.122679 4.349641 4.676304 1.095407 1.760807 17 C 3.054890 3.986502 4.348238 1.531842 2.167591 18 H 3.301791 4.510477 4.444247 2.167447 3.071018 19 H 2.345339 3.446342 3.921770 2.150291 2.521190 20 C 4.424616 5.218612 5.817336 2.523451 2.733932 21 H 4.642092 5.140377 6.054233 2.779011 2.540188 22 H 4.813457 5.849677 6.352278 3.477833 3.746019 23 H 5.220191 5.927935 6.433482 2.791397 3.077384 24 N 3.183274 2.621732 4.230687 3.196700 2.467415 25 O 2.905671 3.552204 4.546766 4.168912 3.976960 26 O 4.798283 3.663203 5.167285 3.515249 2.520164 27 S 3.428616 3.305802 4.749774 4.357904 3.830150 28 S 4.388744 3.231000 4.959764 4.007663 3.060467 29 O 4.875621 4.638474 6.162134 5.503521 4.824039 30 O 5.589666 4.468922 6.237334 5.329815 4.332359 31 F 3.419994 2.930434 4.294324 5.229093 4.794152 32 F 4.217220 2.608546 4.266228 4.668382 3.956012 16 17 18 19 20 16 H 0.000000 17 C 2.183048 0.000000 18 H 2.511366 1.094435 0.000000 19 H 3.069720 1.089908 1.761683 0.000000 20 C 2.821732 1.526738 2.162298 2.143033 0.000000 21 H 3.193949 2.170125 3.073612 2.486618 1.094289 22 H 3.818388 2.169950 2.496486 2.484318 1.093432 23 H 2.647231 2.181507 2.535922 3.066556 1.094556 24 N 4.163383 3.490790 4.478783 2.955798 3.987311 25 O 5.219215 3.495071 4.195951 2.471442 3.959185 26 O 3.983192 4.591409 5.541429 4.599675 4.951902 27 S 5.397592 4.142273 5.031943 3.284010 4.532416 28 S 4.761433 4.729364 5.726839 4.404418 5.130102 29 O 6.468564 5.257878 6.205737 4.480059 5.304587 30 O 6.059067 5.891691 6.936578 5.496940 6.053686 31 F 6.298930 5.205231 5.953089 4.281451 5.913462 32 F 5.459136 5.498782 6.343351 5.062111 6.250967 21 22 23 24 25 21 H 0.000000 22 H 1.766555 0.000000 23 H 1.770823 1.769700 0.000000 24 N 3.405151 4.616544 4.792838 0.000000 25 O 3.694104 3.997989 5.034529 2.467289 0.000000 26 O 4.322334 5.897632 5.302777 2.463407 4.906254 27 S 3.975629 4.819293 5.521255 1.594895 1.445702 28 S 4.422733 5.901603 5.738996 1.593559 3.983902 29 O 4.543131 5.499414 6.258049 2.583999 2.504548 30 O 5.183801 6.719571 6.686155 2.592832 4.579336 31 F 5.481890 6.224836 6.887324 2.528863 2.443299 32 F 5.725168 7.005812 6.891682 2.508182 4.522297 26 27 28 29 30 26 O 0.000000 27 S 3.974947 0.000000 28 S 1.446699 2.807778 0.000000 29 O 4.534680 1.449274 3.268672 0.000000 30 O 2.513097 3.197187 1.449224 2.993808 0.000000 31 F 4.561876 1.651105 3.272029 2.443596 3.618824 32 F 2.432205 3.410062 1.646395 4.079325 2.436601 31 32 31 F 0.000000 32 F 3.033292 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.528760 -0.481499 -0.417003 2 6 0 -2.542528 -2.236006 -0.010551 3 1 0 -1.570454 -2.527832 0.386677 4 1 0 -3.308764 -2.427703 0.743346 5 1 0 -2.762907 -2.818559 -0.907228 6 6 0 -4.185151 0.021278 -0.931741 7 1 0 -4.866444 -0.028601 -0.080575 8 1 0 -4.155261 1.043590 -1.312309 9 1 0 -4.540416 -0.644558 -1.720233 10 6 0 -1.419957 -0.214109 -1.818060 11 1 0 -1.198715 0.847162 -1.933203 12 1 0 -0.496556 -0.777086 -1.703199 13 1 0 -1.935855 -0.565914 -2.715437 14 6 0 -2.075385 0.464911 1.062060 15 1 0 -1.153756 0.040284 1.457426 16 1 0 -2.868035 0.264658 1.791116 17 6 0 -1.910583 1.968174 0.817967 18 1 0 -2.853598 2.398121 0.466320 19 1 0 -1.167957 2.121971 0.035181 20 6 0 -1.447664 2.685199 2.083870 21 1 0 -0.482525 2.293459 2.419304 22 1 0 -1.325951 3.756115 1.899704 23 1 0 -2.165053 2.562673 2.901423 24 7 0 0.998396 0.122968 0.253457 25 8 0 1.106952 2.293129 -0.915358 26 8 0 0.508762 -1.843487 1.654059 27 16 0 1.918213 1.157257 -0.538926 28 16 0 1.514732 -1.292504 0.772368 29 8 0 3.248059 1.368121 -0.002790 30 8 0 2.920429 -1.391539 1.110682 31 9 0 2.187595 0.369384 -1.964702 32 9 0 1.377042 -2.209228 -0.588249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4986745 0.2873122 0.2456365 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1856.3326883356 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1856.2609554977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1856.2851512191 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.82D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003688 -0.001996 -0.002215 Ang= -0.54 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17424300. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 2395 947. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 4.53D-12 for 1702 1646. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04263 SCF Done: E(RB3LYP) = -1931.62275632 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.18 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000435195 0.000495251 -0.000171991 2 6 -0.001310503 -0.000492385 -0.000212775 3 1 0.000435423 -0.000199685 0.000071061 4 1 0.000010287 -0.000031220 -0.000002202 5 1 0.000046531 0.000124394 -0.000108081 6 6 -0.000140207 -0.000047631 -0.000060887 7 1 0.000056841 -0.000045621 -0.000005680 8 1 0.000058647 0.000043357 -0.000041084 9 1 0.000097807 0.000030642 -0.000083932 10 6 -0.000219765 -0.000269259 -0.002043802 11 1 0.000224697 -0.000058713 0.000156653 12 1 -0.000550310 0.000335969 0.001494477 13 1 -0.000032729 0.000126827 0.000294646 14 6 -0.000131040 0.000777492 0.000762892 15 1 0.000157705 -0.001108723 -0.000497144 16 1 -0.000073293 -0.000094251 -0.000282019 17 6 0.000326101 -0.000413573 0.000018606 18 1 -0.000022169 -0.000171346 0.000128129 19 1 0.000188693 0.001180196 -0.000861934 20 6 0.000097580 0.000097651 0.000211949 21 1 -0.000004286 -0.000073866 -0.000032050 22 1 -0.000082737 0.000018321 -0.000004757 23 1 -0.000009963 -0.000056961 0.000002100 24 7 -0.001129698 -0.000108204 0.000724115 25 8 -0.001351604 -0.000471941 0.001098824 26 8 -0.001025685 -0.000025762 0.000663010 27 16 0.002825362 0.000732574 -0.000107168 28 16 0.003854510 0.001836787 0.001516369 29 8 -0.001185997 -0.000627878 -0.000634440 30 8 -0.001379925 0.000089674 -0.000268113 31 9 0.000068430 0.000051229 -0.000075050 32 9 0.000636493 -0.001643346 -0.001649721 ------------------------------------------------------------------- Cartesian Forces: Max 0.003854510 RMS 0.000796771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056099 RMS 0.000352454 Search for a local minimum. Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.75D-04 DEPred=-1.57D-04 R= 2.39D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.3349D+00 7.9217D-01 Trust test= 2.39D+00 RLast= 2.64D-01 DXMaxT set to 7.94D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00362 0.00378 0.00470 0.00530 Eigenvalues --- 0.00946 0.01031 0.01267 0.01874 0.02102 Eigenvalues --- 0.02479 0.03040 0.03080 0.03389 0.03707 Eigenvalues --- 0.04065 0.04198 0.04537 0.04606 0.04970 Eigenvalues --- 0.05335 0.05392 0.05473 0.05587 0.05701 Eigenvalues --- 0.05996 0.06130 0.06173 0.06352 0.06543 Eigenvalues --- 0.06827 0.07000 0.07406 0.08203 0.08462 Eigenvalues --- 0.09718 0.09839 0.10648 0.11115 0.11254 Eigenvalues --- 0.11642 0.12087 0.12787 0.13034 0.13835 Eigenvalues --- 0.13984 0.14667 0.15988 0.15997 0.16000 Eigenvalues --- 0.16008 0.16024 0.16110 0.16396 0.16810 Eigenvalues --- 0.17546 0.18422 0.19016 0.20978 0.22998 Eigenvalues --- 0.24178 0.24837 0.25138 0.26302 0.29082 Eigenvalues --- 0.29596 0.30291 0.32775 0.33203 0.34118 Eigenvalues --- 0.34217 0.34353 0.34548 0.34606 0.34648 Eigenvalues --- 0.34668 0.34698 0.34702 0.34715 0.34744 Eigenvalues --- 0.34963 0.36471 0.40126 0.42591 0.47335 Eigenvalues --- 0.54071 0.82891 0.93951 1.00795 1.03942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.36898552D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=F En-DIIS coefs: 0.78260 0.00000 0.00000 0.00374 0.21366 Iteration 1 RMS(Cart)= 0.11907917 RMS(Int)= 0.29151645 Iteration 2 RMS(Cart)= 0.01342724 RMS(Int)= 0.28476985 Iteration 3 RMS(Cart)= 0.01165101 RMS(Int)= 0.27890208 Iteration 4 RMS(Cart)= 0.01026889 RMS(Int)= 0.27369656 Iteration 5 RMS(Cart)= 0.00606069 RMS(Int)= 0.27060109 Iteration 6 RMS(Cart)= 0.00570628 RMS(Int)= 0.26767893 Iteration 7 RMS(Cart)= 0.00539072 RMS(Int)= 0.26491114 Iteration 8 RMS(Cart)= 0.00510378 RMS(Int)= 0.26228281 Iteration 9 RMS(Cart)= 0.00484873 RMS(Int)= 0.25977924 Iteration 10 RMS(Cart)= 0.00462021 RMS(Int)= 0.25738816 Iteration 11 RMS(Cart)= 0.00441372 RMS(Int)= 0.25509928 Iteration 12 RMS(Cart)= 0.00422520 RMS(Int)= 0.25290407 Iteration 13 RMS(Cart)= 0.00405021 RMS(Int)= 0.25079554 Iteration 14 RMS(Cart)= 0.00388054 RMS(Int)= 0.24876345 Iteration 15 RMS(Cart)= 0.00364772 RMS(Int)= 0.49698707 Iteration 16 RMS(Cart)= 0.11503814 RMS(Int)= 0.46949879 Iteration 17 RMS(Cart)= 0.06417526 RMS(Int)= 0.44606284 Iteration 18 RMS(Cart)= 0.04141654 RMS(Int)= 0.42257531 Iteration 19 RMS(Cart)= 0.01096963 RMS(Int)= 0.41255492 Iteration 20 RMS(Cart)= 0.00535684 RMS(Int)= 0.40776268 Iteration 21 RMS(Cart)= 0.00393375 RMS(Int)= 0.40416493 Iteration 22 RMS(Cart)= 0.00339353 RMS(Int)= 0.40096802 Iteration 23 RMS(Cart)= 0.00310054 RMS(Int)= 0.39795047 Iteration 24 RMS(Cart)= 0.00290773 RMS(Int)= 0.39501747 Iteration 25 RMS(Cart)= 0.00276692 RMS(Int)= 0.39211011 Iteration 26 RMS(Cart)= 0.00265578 RMS(Int)= 0.38917500 Iteration 27 RMS(Cart)= 0.00256532 RMS(Int)= 0.38613952 Iteration 28 RMS(Cart)= 0.00248834 RMS(Int)= 0.38285633 Iteration 29 RMS(Cart)= 0.00094544 RMS(Int)= 0.38179735 Iteration 30 RMS(Cart)= 0.00094658 RMS(Int)= 0.38068129 Iteration 31 RMS(Cart)= 0.00094767 RMS(Int)= 0.37946615 Iteration 32 RMS(Cart)= 0.00094822 RMS(Int)= 0.37802064 Iteration 33 RMS(Cart)= 0.00094927 RMS(Int)= 0.37528058 Iteration 34 RMS(Cart)= 0.00095286 RMS(Int)= 0.12578806 New curvilinear step failed, DQL= 6.24D+00 SP=-3.67D-01. ITry= 1 IFail=1 DXMaxC= 2.00D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11894914 RMS(Int)= 0.25498867 Iteration 2 RMS(Cart)= 0.00900725 RMS(Int)= 0.25033614 Iteration 3 RMS(Cart)= 0.00814526 RMS(Int)= 0.24611140 Iteration 4 RMS(Cart)= 0.00743780 RMS(Int)= 0.24223816 Iteration 5 RMS(Cart)= 0.00469365 RMS(Int)= 0.23978070 Iteration 6 RMS(Cart)= 0.00448828 RMS(Int)= 0.23742587 Iteration 7 RMS(Cart)= 0.00430348 RMS(Int)= 0.23516396 Iteration 8 RMS(Cart)= 0.00413632 RMS(Int)= 0.23298663 Iteration 9 RMS(Cart)= 0.00398438 RMS(Int)= 0.23088669 Iteration 10 RMS(Cart)= 0.00383437 RMS(Int)= 0.22886220 Iteration 11 RMS(Cart)= 0.00368867 RMS(Int)= 0.22690991 Iteration 12 RMS(Cart)= 0.00355389 RMS(Int)= 0.22502416 Iteration 13 RMS(Cart)= 0.00342987 RMS(Int)= 0.22319994 Iteration 14 RMS(Cart)= 0.00331002 RMS(Int)= 0.22143476 Iteration 15 RMS(Cart)= 0.00319499 RMS(Int)= 0.21972599 Iteration 16 RMS(Cart)= 0.00308807 RMS(Int)= 0.21806984 Iteration 17 RMS(Cart)= 0.00298477 RMS(Int)= 0.21646414 Iteration 18 RMS(Cart)= 0.00288309 RMS(Int)= 0.21490736 Iteration 19 RMS(Cart)= 0.00278287 RMS(Int)= 0.21339756 Iteration 20 RMS(Cart)= 0.00266992 RMS(Int)= 0.48214640 Iteration 21 RMS(Cart)= 0.10039066 RMS(Int)= 0.46077133 New curvilinear step failed, DQL= 6.20D+00 SP=-1.47D-01. ITry= 2 IFail=1 DXMaxC= 1.35D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11686757 RMS(Int)= 0.21933707 Iteration 2 RMS(Cart)= 0.00415722 RMS(Int)= 0.21711724 Iteration 3 RMS(Cart)= 0.00400536 RMS(Int)= 0.21497546 Iteration 4 RMS(Cart)= 0.00386134 RMS(Int)= 0.21290734 Iteration 5 RMS(Cart)= 0.00371959 RMS(Int)= 0.21091112 Iteration 6 RMS(Cart)= 0.00358864 RMS(Int)= 0.20898151 Iteration 7 RMS(Cart)= 0.00346621 RMS(Int)= 0.20711335 Iteration 8 RMS(Cart)= 0.00335351 RMS(Int)= 0.20530199 Iteration 9 RMS(Cart)= 0.00324259 RMS(Int)= 0.20354595 Iteration 10 RMS(Cart)= 0.00313779 RMS(Int)= 0.20184213 Iteration 11 RMS(Cart)= 0.00304068 RMS(Int)= 0.20018687 Iteration 12 RMS(Cart)= 0.00295043 RMS(Int)= 0.19857691 Iteration 13 RMS(Cart)= 0.00286035 RMS(Int)= 0.19701187 Iteration 14 RMS(Cart)= 0.00276990 RMS(Int)= 0.19549125 Iteration 15 RMS(Cart)= 0.00268400 RMS(Int)= 0.19401269 Iteration 16 RMS(Cart)= 0.00260392 RMS(Int)= 0.19257336 Iteration 17 RMS(Cart)= 0.00252910 RMS(Int)= 0.19117076 Iteration 18 RMS(Cart)= 0.00245905 RMS(Int)= 0.18980259 Iteration 19 RMS(Cart)= 0.00239332 RMS(Int)= 0.18846677 Iteration 20 RMS(Cart)= 0.00233153 RMS(Int)= 0.18716141 Iteration 21 RMS(Cart)= 0.00227252 RMS(Int)= 0.18588514 Iteration 22 RMS(Cart)= 0.00221168 RMS(Int)= 0.18463845 Iteration 23 RMS(Cart)= 0.00215436 RMS(Int)= 0.18341970 Iteration 24 RMS(Cart)= 0.00210025 RMS(Int)= 0.18222740 Iteration 25 RMS(Cart)= 0.00204909 RMS(Int)= 0.18106017 Iteration 26 RMS(Cart)= 0.00200063 RMS(Int)= 0.17991677 Iteration 27 RMS(Cart)= 0.00195462 RMS(Int)= 0.17879606 Iteration 28 RMS(Cart)= 0.00190962 RMS(Int)= 0.17769756 Iteration 29 RMS(Cart)= 0.00186535 RMS(Int)= 0.17662093 Iteration 30 RMS(Cart)= 0.00161652 RMS(Int)= 0.17568456 Iteration 31 RMS(Cart)= 0.00158521 RMS(Int)= 0.46812257 Iteration 32 RMS(Cart)= 0.08489307 RMS(Int)= 0.44661876 Iteration 33 RMS(Cart)= 0.00200400 RMS(Int)= 0.44563596 Iteration 34 RMS(Cart)= 0.00197419 RMS(Int)= 0.44468137 Iteration 35 RMS(Cart)= 0.00194632 RMS(Int)= 0.44375251 Iteration 36 RMS(Cart)= 0.00191371 RMS(Int)= 0.44284835 Iteration 37 RMS(Cart)= 0.00188537 RMS(Int)= 0.44191541 Iteration 38 RMS(Cart)= 0.02648959 RMS(Int)= 0.41465925 Iteration 39 RMS(Cart)= 0.00294607 RMS(Int)= 0.41180867 Iteration 40 RMS(Cart)= 0.00284058 RMS(Int)= 0.40885238 Iteration 41 RMS(Cart)= 0.00273533 RMS(Int)= 0.40560740 Iteration 42 RMS(Cart)= 0.00126986 RMS(Int)= 0.40421378 New curvilinear step failed, DQL= 6.26D+00 SP=-1.53D-02. ITry= 3 IFail=1 DXMaxC= 1.49D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.11960315 RMS(Int)= 0.18156387 Iteration 2 RMS(Cart)= 0.00454610 RMS(Int)= 0.17901503 Iteration 3 RMS(Cart)= 0.00426980 RMS(Int)= 0.17661227 Iteration 4 RMS(Cart)= 0.00402608 RMS(Int)= 0.17433829 Iteration 5 RMS(Cart)= 0.00380503 RMS(Int)= 0.17217954 Iteration 6 RMS(Cart)= 0.00360798 RMS(Int)= 0.17012384 Iteration 7 RMS(Cart)= 0.00342605 RMS(Int)= 0.16816254 Iteration 8 RMS(Cart)= 0.00325874 RMS(Int)= 0.16628762 Iteration 9 RMS(Cart)= 0.00250802 RMS(Int)= 0.16483642 Iteration 10 RMS(Cart)= 0.00187834 RMS(Int)= 0.16374461 Iteration 11 RMS(Cart)= 0.00183622 RMS(Int)= 0.16267410 Iteration 12 RMS(Cart)= 0.00179619 RMS(Int)= 0.16162385 Iteration 13 RMS(Cart)= 0.00175773 RMS(Int)= 0.16059312 Iteration 14 RMS(Cart)= 0.00172033 RMS(Int)= 0.15958143 Iteration 15 RMS(Cart)= 0.00168113 RMS(Int)= 0.15858950 Iteration 16 RMS(Cart)= 0.00163768 RMS(Int)= 0.15761895 Iteration 17 RMS(Cart)= 0.00159649 RMS(Int)= 0.15666870 Iteration 18 RMS(Cart)= 0.00155740 RMS(Int)= 0.15573778 Iteration 19 RMS(Cart)= 0.00151795 RMS(Int)= 0.15482623 Iteration 20 RMS(Cart)= 0.00147539 RMS(Int)= 0.15393535 Iteration 21 RMS(Cart)= 0.00143438 RMS(Int)= 0.15306443 Iteration 22 RMS(Cart)= 0.00139565 RMS(Int)= 0.15221242 Iteration 23 RMS(Cart)= 0.00135903 RMS(Int)= 0.15137834 Iteration 24 RMS(Cart)= 0.00132358 RMS(Int)= 0.15056170 Iteration 25 RMS(Cart)= 0.00128892 RMS(Int)= 0.14976221 Iteration 26 RMS(Cart)= 0.00125610 RMS(Int)= 0.14897900 Iteration 27 RMS(Cart)= 0.00122498 RMS(Int)= 0.14821128 Iteration 28 RMS(Cart)= 0.00119545 RMS(Int)= 0.14745830 Iteration 29 RMS(Cart)= 0.00116739 RMS(Int)= 0.14671937 Iteration 30 RMS(Cart)= 0.00113989 RMS(Int)= 0.14599427 Iteration 31 RMS(Cart)= 0.00111240 RMS(Int)= 0.14528305 Iteration 32 RMS(Cart)= 0.00108629 RMS(Int)= 0.14458509 Iteration 33 RMS(Cart)= 0.00106068 RMS(Int)= 0.14390011 Iteration 34 RMS(Cart)= 0.00103558 RMS(Int)= 0.14322784 Iteration 35 RMS(Cart)= 0.00101171 RMS(Int)= 0.14256770 Iteration 36 RMS(Cart)= 0.00098900 RMS(Int)= 0.14191915 Iteration 37 RMS(Cart)= 0.00096738 RMS(Int)= 0.14128166 Iteration 38 RMS(Cart)= 0.00094676 RMS(Int)= 0.14065477 Iteration 39 RMS(Cart)= 0.00092709 RMS(Int)= 0.14003802 Iteration 40 RMS(Cart)= 0.00090831 RMS(Int)= 0.13943100 Iteration 41 RMS(Cart)= 0.00089036 RMS(Int)= 0.13883329 Iteration 42 RMS(Cart)= 0.00087320 RMS(Int)= 0.13824454 Iteration 43 RMS(Cart)= 0.00085678 RMS(Int)= 0.13766439 Iteration 44 RMS(Cart)= 0.00084105 RMS(Int)= 0.13709250 Iteration 45 RMS(Cart)= 0.00082598 RMS(Int)= 0.13652857 Iteration 46 RMS(Cart)= 0.00081153 RMS(Int)= 0.13597230 Iteration 47 RMS(Cart)= 0.00096498 RMS(Int)= 0.13530841 Iteration 48 RMS(Cart)= 0.00094326 RMS(Int)= 0.13465648 Iteration 49 RMS(Cart)= 0.00092250 RMS(Int)= 0.13401605 Iteration 50 RMS(Cart)= 0.00090258 RMS(Int)= 0.13338674 Iteration 51 RMS(Cart)= 0.00088333 RMS(Int)= 0.13276821 Iteration 52 RMS(Cart)= 0.00086438 RMS(Int)= 0.13216015 Iteration 53 RMS(Cart)= 0.00084320 RMS(Int)= 0.45349966 Iteration 54 RMS(Cart)= 0.05597992 RMS(Int)= 0.42264374 Iteration 55 RMS(Cart)= 0.02884777 RMS(Int)= 0.39021394 Iteration 56 RMS(Cart)= 0.00221944 RMS(Int)= 0.38740851 Iteration 57 RMS(Cart)= 0.00217428 RMS(Int)= 0.38430153 Iteration 58 RMS(Cart)= 0.00093411 RMS(Int)= 0.38312858 Iteration 59 RMS(Cart)= 0.00093563 RMS(Int)= 0.38183878 Iteration 60 RMS(Cart)= 0.00093686 RMS(Int)= 0.38024596 Iteration 61 RMS(Cart)= 0.00093849 RMS(Int)= 0.37546599 Iteration 62 RMS(Cart)= 0.00094092 RMS(Int)= 0.09963748 Iteration 63 RMS(Cart)= 0.00092695 RMS(Int)= 0.37468517 Iteration 64 RMS(Cart)= 0.00093869 RMS(Int)= 0.07891690 Iteration 65 RMS(Cart)= 0.00089150 RMS(Int)= 0.40960442 Iteration 66 RMS(Cart)= 0.00091477 RMS(Int)= 0.40821773 Iteration 67 RMS(Cart)= 0.00091719 RMS(Int)= 0.40623073 Iteration 68 RMS(Cart)= 0.00091822 RMS(Int)= 0.07659740 Iteration 69 RMS(Cart)= 0.00088082 RMS(Int)= 0.40878816 Iteration 70 RMS(Cart)= 0.00091339 RMS(Int)= 0.40714804 Iteration 71 RMS(Cart)= 0.00091506 RMS(Int)= 0.40134346 Iteration 72 RMS(Cart)= 0.00091902 RMS(Int)= 0.07765303 Iteration 73 RMS(Cart)= 0.00089477 RMS(Int)= 0.40061222 Iteration 74 RMS(Cart)= 0.00091735 RMS(Int)= 0.38929232 Iteration 75 RMS(Cart)= 0.00093276 RMS(Int)= 0.08283692 Iteration 76 RMS(Cart)= 0.00088595 RMS(Int)= 0.38749038 Iteration 77 RMS(Cart)= 0.00092466 RMS(Int)= 0.08236846 Iteration 78 RMS(Cart)= 0.00088120 RMS(Int)= 0.38734275 Iteration 79 RMS(Cart)= 0.00092418 RMS(Int)= 0.08053492 Iteration 80 RMS(Cart)= 0.00087623 RMS(Int)= 0.38869585 Iteration 81 RMS(Cart)= 0.00092254 RMS(Int)= 0.07713300 Iteration 82 RMS(Cart)= 0.00087158 RMS(Int)= 0.39236168 Iteration 83 RMS(Cart)= 0.00091943 RMS(Int)= 0.06888907 Iteration 84 RMS(Cart)= 0.00088333 RMS(Int)= 0.40475604 Iteration 85 RMS(Cart)= 0.00090944 RMS(Int)= 0.40049825 Iteration 86 RMS(Cart)= 0.00091137 RMS(Int)= 0.06936054 Iteration 87 RMS(Cart)= 0.00085816 RMS(Int)= 0.39895107 Iteration 88 RMS(Cart)= 0.00091362 RMS(Int)= 0.06891916 Iteration 89 RMS(Cart)= 0.00085374 RMS(Int)= 0.39803815 Iteration 90 RMS(Cart)= 0.00091379 RMS(Int)= 0.06826666 Iteration 91 RMS(Cart)= 0.00084956 RMS(Int)= 0.39701681 Iteration 92 RMS(Cart)= 0.00091476 RMS(Int)= 0.06784230 Iteration 93 RMS(Cart)= 0.00084511 RMS(Int)= 0.39463186 Iteration 94 RMS(Cart)= 0.00091578 RMS(Int)= 0.06840983 Iteration 95 RMS(Cart)= 0.00084080 RMS(Int)= 0.05230463 Iteration 96 RMS(Cart)= 0.00024649 RMS(Int)= 0.42938890 Iteration 97 RMS(Cart)= 0.00088594 RMS(Int)= 0.05137427 Iteration 98 RMS(Cart)= 0.00022471 RMS(Int)= 0.05115259 Iteration 99 RMS(Cart)= 0.00021412 RMS(Int)= 0.43027455 Iteration100 RMS(Cart)= 0.00088495 RMS(Int)= 0.05031940 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 1.51D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.12301260 RMS(Int)= 0.14380092 Iteration 2 RMS(Cart)= 0.00453691 RMS(Int)= 0.14100163 Iteration 3 RMS(Cart)= 0.00411226 RMS(Int)= 0.13843508 Iteration 4 RMS(Cart)= 0.00372630 RMS(Int)= 0.13607585 Iteration 5 RMS(Cart)= 0.00339319 RMS(Int)= 0.13389610 Iteration 6 RMS(Cart)= 0.00310951 RMS(Int)= 0.13187016 Iteration 7 RMS(Cart)= 0.00286184 RMS(Int)= 0.12997896 Iteration 8 RMS(Cart)= 0.00264789 RMS(Int)= 0.12820523 Iteration 9 RMS(Cart)= 0.00246306 RMS(Int)= 0.12653422 Iteration 10 RMS(Cart)= 0.00230198 RMS(Int)= 0.12495383 Iteration 11 RMS(Cart)= 0.00216051 RMS(Int)= 0.12345402 Iteration 12 RMS(Cart)= 0.00203541 RMS(Int)= 0.12202635 Iteration 13 RMS(Cart)= 0.00192412 RMS(Int)= 0.12066366 Iteration 14 RMS(Cart)= 0.00182457 RMS(Int)= 0.11935984 Iteration 15 RMS(Cart)= 0.00173506 RMS(Int)= 0.11810962 Iteration 16 RMS(Cart)= 0.00165429 RMS(Int)= 0.11690856 Iteration 17 RMS(Cart)= 0.00158172 RMS(Int)= 0.11575468 Iteration 18 RMS(Cart)= 0.00151569 RMS(Int)= 0.11464417 Iteration 19 RMS(Cart)= 0.00145541 RMS(Int)= 0.11357368 Iteration 20 RMS(Cart)= 0.00140018 RMS(Int)= 0.11254024 Iteration 21 RMS(Cart)= 0.00134942 RMS(Int)= 0.11154120 Iteration 22 RMS(Cart)= 0.00130264 RMS(Int)= 0.11057419 Iteration 23 RMS(Cart)= 0.00125952 RMS(Int)= 0.10963747 Iteration 24 RMS(Cart)= 0.00122029 RMS(Int)= 0.10873125 Iteration 25 RMS(Cart)= 0.00118226 RMS(Int)= 0.10785491 Iteration 26 RMS(Cart)= 0.00114584 RMS(Int)= 0.10700740 Iteration 27 RMS(Cart)= 0.00111196 RMS(Int)= 0.10618679 Iteration 28 RMS(Cart)= 0.00108035 RMS(Int)= 0.10539137 Iteration 29 RMS(Cart)= 0.00105081 RMS(Int)= 0.10461957 Iteration 30 RMS(Cart)= 0.00102312 RMS(Int)= 0.10386997 Iteration 31 RMS(Cart)= 0.00099714 RMS(Int)= 0.10314126 Iteration 32 RMS(Cart)= 0.00097072 RMS(Int)= 0.10243343 Iteration 33 RMS(Cart)= 0.00094093 RMS(Int)= 0.10174726 Iteration 34 RMS(Cart)= 0.00091259 RMS(Int)= 0.10108157 Iteration 35 RMS(Cart)= 0.00088463 RMS(Int)= 0.10043630 Iteration 36 RMS(Cart)= 0.00085797 RMS(Int)= 0.09981053 Iteration 37 RMS(Cart)= 0.00083290 RMS(Int)= 0.09920310 Iteration 38 RMS(Cart)= 0.00080928 RMS(Int)= 0.09861292 Iteration 39 RMS(Cart)= 0.00078700 RMS(Int)= 0.09803902 Iteration 40 RMS(Cart)= 0.00076594 RMS(Int)= 0.09748050 Iteration 41 RMS(Cart)= 0.00074601 RMS(Int)= 0.09693652 Iteration 42 RMS(Cart)= 0.00072712 RMS(Int)= 0.09640631 Iteration 43 RMS(Cart)= 0.00070921 RMS(Int)= 0.09588917 Iteration 44 RMS(Cart)= 0.00069219 RMS(Int)= 0.09538445 Iteration 45 RMS(Cart)= 0.00067600 RMS(Int)= 0.09489152 Iteration 46 RMS(Cart)= 0.00066058 RMS(Int)= 0.09440983 Iteration 47 RMS(Cart)= 0.00064589 RMS(Int)= 0.09393886 Iteration 48 RMS(Cart)= 0.00063187 RMS(Int)= 0.09347809 Iteration 49 RMS(Cart)= 0.00061849 RMS(Int)= 0.09302709 Iteration 50 RMS(Cart)= 0.00060569 RMS(Int)= 0.09258542 Iteration 51 RMS(Cart)= 0.00059344 RMS(Int)= 0.09215267 Iteration 52 RMS(Cart)= 0.00058171 RMS(Int)= 0.09172847 Iteration 53 RMS(Cart)= 0.00057047 RMS(Int)= 0.09131247 Iteration 54 RMS(Cart)= 0.00055968 RMS(Int)= 0.09090434 Iteration 55 RMS(Cart)= 0.00054933 RMS(Int)= 0.09050375 Iteration 56 RMS(Cart)= 0.00053938 RMS(Int)= 0.09011043 Iteration 57 RMS(Cart)= 0.00052982 RMS(Int)= 0.08972408 Iteration 58 RMS(Cart)= 0.00052062 RMS(Int)= 0.08934444 Iteration 59 RMS(Cart)= 0.00051176 RMS(Int)= 0.08897127 Iteration 60 RMS(Cart)= 0.00050323 RMS(Int)= 0.08860434 Iteration 61 RMS(Cart)= 0.00049371 RMS(Int)= 0.08824402 Iteration 62 RMS(Cart)= 0.00048401 RMS(Int)= 0.08789035 Iteration 63 RMS(Cart)= 0.00047468 RMS(Int)= 0.08754305 Iteration 64 RMS(Cart)= 0.00046571 RMS(Int)= 0.08720190 Iteration 65 RMS(Cart)= 0.00045709 RMS(Int)= 0.08686665 Iteration 66 RMS(Cart)= 0.00044878 RMS(Int)= 0.08653710 Iteration 67 RMS(Cart)= 0.00044079 RMS(Int)= 0.08621303 Iteration 68 RMS(Cart)= 0.00043308 RMS(Int)= 0.08589426 Iteration 69 RMS(Cart)= 0.00042564 RMS(Int)= 0.08558059 Iteration 70 RMS(Cart)= 0.00041847 RMS(Int)= 0.08527186 Iteration 71 RMS(Cart)= 0.00041154 RMS(Int)= 0.08496789 Iteration 72 RMS(Cart)= 0.00040485 RMS(Int)= 0.08466854 Iteration 73 RMS(Cart)= 0.00039839 RMS(Int)= 0.08437364 Iteration 74 RMS(Cart)= 0.00039214 RMS(Int)= 0.08408305 Iteration 75 RMS(Cart)= 0.00038609 RMS(Int)= 0.08379664 Iteration 76 RMS(Cart)= 0.00038023 RMS(Int)= 0.08351427 Iteration 77 RMS(Cart)= 0.00037457 RMS(Int)= 0.08323583 Iteration 78 RMS(Cart)= 0.00036907 RMS(Int)= 0.08296118 Iteration 79 RMS(Cart)= 0.00036375 RMS(Int)= 0.08269023 Iteration 80 RMS(Cart)= 0.00035859 RMS(Int)= 0.08242285 Iteration 81 RMS(Cart)= 0.00035358 RMS(Int)= 0.08215895 Iteration 82 RMS(Cart)= 0.00034873 RMS(Int)= 0.08189842 Iteration 83 RMS(Cart)= 0.00034401 RMS(Int)= 0.08164117 Iteration 84 RMS(Cart)= 0.00033943 RMS(Int)= 0.08138711 Iteration 85 RMS(Cart)= 0.00033498 RMS(Int)= 0.08113615 Iteration 86 RMS(Cart)= 0.00033066 RMS(Int)= 0.08088820 Iteration 87 RMS(Cart)= 0.00032645 RMS(Int)= 0.08064319 Iteration 88 RMS(Cart)= 0.00032237 RMS(Int)= 0.08040103 Iteration 89 RMS(Cart)= 0.00031839 RMS(Int)= 0.08016165 Iteration 90 RMS(Cart)= 0.00031452 RMS(Int)= 0.07992498 Iteration 91 RMS(Cart)= 0.00031075 RMS(Int)= 0.07969095 Iteration 92 RMS(Cart)= 0.00030708 RMS(Int)= 0.07945950 Iteration 93 RMS(Cart)= 0.00030351 RMS(Int)= 0.07923054 Iteration 94 RMS(Cart)= 0.00030003 RMS(Int)= 0.07900404 Iteration 95 RMS(Cart)= 0.00029663 RMS(Int)= 0.07877992 Iteration 96 RMS(Cart)= 0.00029332 RMS(Int)= 0.07855813 Iteration 97 RMS(Cart)= 0.00029009 RMS(Int)= 0.07833861 Iteration 98 RMS(Cart)= 0.00028695 RMS(Int)= 0.07812131 Iteration 99 RMS(Cart)= 0.00028387 RMS(Int)= 0.07790618 Iteration100 RMS(Cart)= 0.00028088 RMS(Int)= 0.07769317 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.12253782 RMS(Int)= 0.10742744 Iteration 2 RMS(Cart)= 0.03202566 RMS(Int)= 0.08382610 Iteration 3 RMS(Cart)= 0.04324633 RMS(Int)= 0.05443762 Iteration 4 RMS(Cart)= 0.02743468 RMS(Int)= 0.03278252 Iteration 5 RMS(Cart)= 0.02568207 RMS(Int)= 0.01372975 Iteration 6 RMS(Cart)= 0.01442875 RMS(Int)= 0.00746255 Iteration 7 RMS(Cart)= 0.00015909 RMS(Int)= 0.00746003 Iteration 8 RMS(Cart)= 0.00000822 RMS(Int)= 0.00746003 Iteration 9 RMS(Cart)= 0.00000010 RMS(Int)= 0.00746003 ITry= 6 IFail=0 DXMaxC= 1.25D+00 DCOld= 1.00D+10 DXMaxT= 7.94D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40344 0.00046 0.00168 -0.03792 -0.02359 3.37986 R2 3.41271 -0.00002 0.00141 0.04496 0.02389 3.43660 R3 3.41403 0.00024 0.00030 -0.02617 -0.01832 3.39571 R4 3.42706 0.00046 0.00216 -0.00705 -0.00779 3.41928 R5 2.05961 0.00108 0.00086 -0.00330 -0.01568 2.04393 R6 2.06338 0.00002 -0.00019 -0.00062 -0.00050 2.06288 R7 2.06315 -0.00002 -0.00019 -0.00487 -0.00262 2.06052 R8 4.77982 0.00066 -0.09249 2.47929 1.13593 5.91575 R9 2.06243 0.00000 -0.00005 0.00467 0.00229 2.06472 R10 2.06218 0.00004 0.00013 -0.00492 -0.00233 2.05985 R11 2.06255 -0.00001 -0.00004 -0.00363 -0.00185 2.06070 R12 2.06015 -0.00005 -0.00046 -0.00886 -0.00489 2.05526 R13 2.05521 0.00036 0.00094 0.01114 0.00974 2.06494 R14 2.06595 -0.00026 -0.00079 -0.00237 -0.00198 2.06397 R15 4.92944 0.00069 -0.07360 2.24982 1.05523 5.98466 R16 2.05800 0.00067 0.00088 0.00308 0.00696 2.06496 R17 2.07002 -0.00012 -0.00022 -0.01281 -0.00662 2.06340 R18 2.89476 0.00025 0.00129 0.03221 0.00977 2.90453 R19 4.66274 0.00017 -0.04779 1.14793 0.52706 5.18980 R20 4.76242 -0.00006 -0.03980 0.75867 0.34615 5.10857 R21 2.06818 -0.00009 -0.00015 -0.00664 -0.00347 2.06472 R22 2.05963 0.00014 0.00102 -0.02076 -0.01147 2.04816 R23 2.88512 0.00014 0.00096 -0.01087 -0.00448 2.88064 R24 4.67035 -0.00070 -0.05605 0.89961 0.39384 5.06419 R25 2.06791 0.00002 -0.00004 -0.00691 -0.00349 2.06442 R26 2.06629 0.00003 -0.00001 -0.00513 -0.00257 2.06372 R27 2.06841 -0.00002 -0.00007 -0.00570 -0.00292 2.06549 R28 3.01391 0.00075 0.00281 0.05717 0.03718 3.05109 R29 3.01139 -0.00004 -0.00163 0.09813 0.05544 3.06683 R30 2.73198 0.00032 0.00079 0.02889 0.02371 2.75569 R31 2.73386 0.00145 0.00222 0.00488 0.00946 2.74332 R32 2.73873 -0.00144 -0.00232 -0.02177 -0.01320 2.72553 R33 3.12014 0.00009 -0.00025 0.03546 0.01748 3.13761 R34 2.73864 -0.00140 -0.00228 -0.02707 -0.01582 2.72282 R35 3.11124 0.00206 0.00861 -0.03634 -0.00041 3.11082 A1 1.90554 -0.00007 -0.00206 0.01067 -0.00610 1.89944 A2 1.90063 -0.00007 -0.00022 -0.09297 -0.03650 1.86414 A3 1.90312 -0.00004 -0.00061 -0.00889 -0.00609 1.89703 A4 1.87620 0.00009 -0.00207 0.03746 0.01849 1.89468 A5 1.89280 0.00013 -0.00076 0.02023 0.02154 1.91435 A6 1.98429 -0.00004 0.00538 0.03455 0.00762 1.99191 A7 1.91375 -0.00025 -0.00014 -0.05833 -0.03454 1.87921 A8 1.90945 0.00013 -0.00086 0.01638 0.00751 1.91695 A9 1.91346 -0.00008 -0.00144 0.06550 0.03294 1.94640 A10 1.90417 0.00006 0.00012 -0.01701 -0.00712 1.89706 A11 1.91399 0.00012 0.00117 -0.01460 -0.00380 1.91019 A12 1.90894 0.00003 0.00115 0.00786 0.00419 1.91313 A13 2.57426 0.00009 0.00195 -0.06202 -0.03316 2.54110 A14 1.91510 -0.00008 -0.00014 -0.01884 -0.00952 1.90558 A15 1.91250 -0.00003 -0.00054 0.01863 0.00865 1.92115 A16 1.91199 -0.00006 0.00002 0.03940 0.01963 1.93163 A17 1.90911 0.00007 0.00031 -0.02486 -0.01211 1.89700 A18 1.90958 0.00008 0.00051 -0.01627 -0.00757 1.90201 A19 1.90549 0.00003 -0.00016 0.00189 0.00055 1.90603 A20 1.92894 0.00015 -0.00145 0.04567 0.02099 1.94994 A21 1.94183 -0.00051 -0.00199 -0.09828 -0.05464 1.88719 A22 1.87477 -0.00003 0.00041 0.00885 0.00551 1.88028 A23 1.92066 -0.00013 -0.00337 -0.07112 -0.05078 1.86988 A24 1.89899 0.00006 0.00248 0.04428 0.02434 1.92332 A25 1.89734 0.00048 0.00415 0.07680 0.05654 1.95388 A26 2.79101 0.00141 -0.01673 0.60280 0.27211 3.06312 A27 1.87987 -0.00004 -0.00002 -0.06589 -0.03846 1.84140 A28 1.84056 -0.00019 -0.00465 0.07158 0.02738 1.86794 A29 1.99222 0.00022 0.00532 -0.06883 -0.02236 1.96986 A30 1.87493 0.00006 0.00047 -0.00766 0.00977 1.88471 A31 1.92777 -0.00006 -0.00059 -0.01115 -0.02673 1.90104 A32 1.94261 0.00000 -0.00089 0.08386 0.04869 1.99129 A33 2.15069 0.00011 -0.00312 0.07597 0.04437 2.19506 A34 2.64256 0.00026 -0.01354 0.47160 0.21274 2.85530 A35 1.03296 0.00000 0.00975 -0.21508 -0.08812 0.94484 A36 1.92199 -0.00011 -0.00106 -0.01051 0.00245 1.92444 A37 1.90310 0.00020 0.00667 -0.08679 -0.06086 1.84224 A38 1.94054 -0.00008 -0.00250 0.04767 0.02647 1.96701 A39 1.87643 -0.00005 0.00139 0.03790 0.02965 1.90608 A40 1.92109 0.00010 -0.00100 0.01330 -0.00073 1.92036 A41 1.89932 -0.00006 -0.00338 -0.00297 0.00206 1.90138 A42 2.72183 -0.00063 0.00735 -0.29520 -0.15785 2.56398 A43 1.93206 -0.00010 -0.00051 -0.02207 -0.01159 1.92047 A44 1.93272 -0.00004 -0.00009 -0.01215 -0.00620 1.92651 A45 1.94767 0.00001 -0.00002 -0.00428 -0.00216 1.94551 A46 1.87976 0.00008 0.00052 0.00425 0.00257 1.88232 A47 1.88497 0.00004 0.00011 0.02035 0.01028 1.89525 A48 1.88430 0.00002 0.00004 0.01581 0.00795 1.89225 A49 2.44525 0.00019 0.00052 -0.01784 -0.01869 2.42656 A50 1.66489 0.00044 -0.00154 0.03573 0.00831 1.67321 A51 2.15429 -0.00064 0.00201 -0.04819 -0.00683 2.14746 A52 1.94118 0.00104 0.00778 0.01829 0.00275 1.94393 A53 1.18193 -0.00008 0.01742 -0.45364 -0.19075 0.99118 A54 1.94902 0.00037 -0.00721 0.17999 0.08122 2.03024 A55 1.69762 0.00018 -0.00520 0.20314 0.08783 1.78545 A56 1.89152 -0.00090 -0.00620 0.01567 -0.00239 1.88912 A57 2.02613 0.00000 -0.00076 0.06644 0.03193 2.05806 A58 1.78612 0.00039 0.00269 -0.05891 -0.02361 1.76251 A59 2.09084 0.00062 0.00403 -0.04318 -0.01607 2.07477 A60 1.81483 0.00021 0.00133 -0.03171 -0.01364 1.80119 A61 1.81231 -0.00024 -0.00030 0.03474 0.01683 1.82913 A62 1.88751 -0.00062 -0.00327 -0.01865 -0.01287 1.87464 A63 2.03868 0.00013 0.00140 -0.03030 -0.00945 2.02923 A64 1.77050 0.00032 0.00028 0.03670 0.01668 1.78718 A65 2.10154 0.00038 0.00257 -0.01528 -0.01241 2.08913 A66 1.80642 -0.00025 -0.00210 0.00238 0.00268 1.80910 A67 1.80904 0.00006 0.00059 0.04778 0.02608 1.83512 A68 1.67861 -0.00055 0.01779 -0.52267 -0.23876 1.43985 D1 -3.05288 -0.00006 0.00765 -0.19123 -0.08922 3.14109 D2 -0.96521 -0.00005 0.00719 -0.23751 -0.11397 -1.07918 D3 1.12812 0.00001 0.00720 -0.17774 -0.08281 1.04530 D4 1.18651 -0.00008 0.01139 -0.18953 -0.08775 1.09876 D5 -3.00901 -0.00008 0.01093 -0.23582 -0.11251 -3.12152 D6 -0.91568 -0.00002 0.01093 -0.17604 -0.08135 -0.99703 D7 -0.98768 0.00004 0.00522 -0.16579 -0.07030 -1.05798 D8 1.09998 0.00004 0.00476 -0.21207 -0.09506 1.00493 D9 -3.08987 0.00010 0.00477 -0.15230 -0.06390 3.12941 D10 1.18301 0.00000 -0.01202 0.32066 0.14579 1.32880 D11 -3.00375 0.00002 -0.01206 0.29000 0.13036 -2.87339 D12 -0.91368 -0.00001 -0.01258 0.32786 0.14892 -0.76476 D13 -3.04097 -0.00007 -0.01451 0.23691 0.10935 -2.93162 D14 -0.94455 -0.00006 -0.01455 0.20624 0.09392 -0.85062 D15 1.14552 -0.00008 -0.01506 0.24410 0.11248 1.25801 D16 -0.88863 0.00001 -0.00970 0.31355 0.14415 -0.74448 D17 1.20779 0.00003 -0.00975 0.28288 0.12872 1.33651 D18 -2.98532 0.00000 -0.01026 0.32074 0.14728 -2.83805 D19 -2.89932 0.00010 0.01365 -0.24652 -0.11407 -3.01339 D20 -0.76007 -0.00031 0.00707 -0.37342 -0.19982 -0.95989 D21 1.31455 -0.00003 0.01123 -0.33083 -0.15959 1.15496 D22 1.32149 0.00017 0.01734 -0.22978 -0.09717 1.22431 D23 -2.82245 -0.00024 0.01076 -0.35668 -0.18293 -3.00537 D24 -0.74783 0.00004 0.01492 -0.31409 -0.14270 -0.89052 D25 -0.77372 -0.00003 0.01641 -0.30234 -0.14283 -0.91654 D26 1.36554 -0.00044 0.00983 -0.42924 -0.22858 1.13696 D27 -2.84303 -0.00016 0.01398 -0.38665 -0.18835 -3.03138 D28 0.90739 0.00002 -0.00584 0.16256 0.08853 0.99592 D29 -1.09075 0.00006 -0.00418 0.16678 0.08234 -1.00841 D30 3.05473 0.00006 -0.00296 0.05304 0.01515 3.06988 D31 2.98056 -0.00001 -0.00908 0.18199 0.09013 3.07069 D32 0.98243 0.00003 -0.00742 0.18621 0.08394 1.06637 D33 -1.15529 0.00004 -0.00620 0.07247 0.01675 -1.13854 D34 -1.21683 0.00017 -0.00881 0.26509 0.13444 -1.08240 D35 3.06821 0.00021 -0.00715 0.26931 0.12825 -3.08672 D36 0.93050 0.00021 -0.00593 0.15557 0.06106 0.99156 D37 0.51531 0.00007 0.00824 -0.04855 -0.01731 0.49800 D38 -1.57558 0.00003 0.00930 -0.02297 -0.00210 -1.57768 D39 2.61718 -0.00012 0.00711 -0.01339 -0.00063 2.61655 D40 0.01499 -0.00005 -0.01153 0.13757 0.04847 0.06345 D41 -1.54008 -0.00006 -0.01494 0.16129 0.07258 -1.46750 D42 -0.21897 0.00007 0.01082 -0.22878 -0.10444 -0.32341 D43 1.92506 -0.00018 0.00541 -0.28767 -0.14424 1.78082 D44 -2.28002 0.00011 0.00892 -0.22924 -0.11194 -2.39196 D45 -0.82777 0.00010 -0.01272 0.39934 0.17965 -0.64812 D46 1.14510 0.00047 -0.00144 0.10014 0.05367 1.19877 D47 -0.34777 0.00012 -0.00889 0.18473 0.08579 -0.26198 D48 3.12026 0.00026 -0.00658 0.14751 0.07123 -3.09169 D49 1.62740 -0.00009 -0.01403 0.23211 0.10335 1.73075 D50 -1.04122 0.00026 -0.00773 0.23859 0.12075 -0.92048 D51 -2.53409 -0.00008 -0.01517 0.32319 0.15287 -2.38122 D52 1.06761 0.00007 -0.00352 0.33850 0.16898 1.23659 D53 -0.98732 0.00008 -0.00864 0.35030 0.16742 -0.81990 D54 -3.08149 0.00007 -0.00715 0.38044 0.18826 -2.89323 D55 -3.09447 0.00013 -0.00013 0.19491 0.08682 -3.00765 D56 1.13379 0.00014 -0.00526 0.20671 0.08527 1.21905 D57 -0.96039 0.00013 -0.00376 0.23685 0.10610 -0.85428 D58 -1.01331 0.00017 -0.00050 0.23216 0.11264 -0.90067 D59 -3.06824 0.00018 -0.00563 0.24395 0.11109 -2.95716 D60 1.12077 0.00017 -0.00414 0.27410 0.13193 1.25269 D61 0.82134 -0.00014 0.01065 -0.45873 -0.21881 0.60254 D62 -2.54141 -0.00031 0.01695 -0.63856 -0.30103 -2.84243 D63 -2.90928 0.00017 -0.00219 0.03808 0.01654 -2.89274 D64 0.01115 0.00000 0.00411 -0.14174 -0.06568 -0.05452 D65 -0.12888 -0.00013 0.01272 -0.25957 -0.12195 -0.25083 D66 1.79954 0.00021 0.00670 -0.13650 -0.06834 1.73121 D67 -1.94076 -0.00033 0.00154 0.03297 0.02078 -1.91997 D68 -0.01233 0.00001 -0.00449 0.15604 0.07440 0.06207 D69 -1.38907 0.00013 0.04716 -0.91001 -0.39867 -1.78774 D70 2.81066 0.00018 0.04377 -0.87090 -0.38400 2.42666 D71 0.73038 0.00012 0.04603 -0.90659 -0.40159 0.32878 D72 1.05132 0.00011 0.00494 0.02242 0.00509 1.05641 D73 3.13492 0.00012 0.00519 0.00559 -0.00303 3.13188 D74 -1.04868 0.00012 0.00517 0.01450 0.00138 -1.04730 D75 -3.09726 -0.00002 0.00128 0.05053 0.02612 -3.07114 D76 -1.01367 -0.00001 0.00153 0.03371 0.01800 -0.99567 D77 1.08593 0.00000 0.00150 0.04262 0.02241 1.10833 D78 -1.04510 -0.00005 0.00042 0.10230 0.06300 -0.98210 D79 1.03850 -0.00005 0.00068 0.08548 0.05488 1.09338 D80 3.13809 -0.00004 0.00065 0.09439 0.05929 -3.08581 D81 0.86621 -0.00004 -0.04982 0.89763 0.38840 1.25461 D82 -0.31935 0.00024 -0.00834 0.38662 0.18565 -0.13370 D83 2.09300 0.00019 -0.00973 0.40751 0.19221 2.28522 D84 -2.22992 0.00015 -0.00875 0.44167 0.21140 -2.01853 D85 3.08701 0.00032 -0.01559 0.59394 0.28327 -2.91290 D86 -0.78382 0.00028 -0.01698 0.61483 0.28984 -0.49399 D87 1.17644 0.00023 -0.01600 0.64898 0.30902 1.48545 D88 -0.01756 0.00002 -0.00625 0.22277 0.10386 0.08630 D89 -2.45540 0.00000 -0.00800 0.30193 0.14710 -2.30830 D90 1.87578 -0.00033 -0.00948 0.23453 0.10938 1.98516 D91 2.95463 0.00000 -0.00155 0.08776 0.03743 2.99206 D92 0.51679 -0.00003 -0.00331 0.16692 0.08066 0.59746 D93 -1.43522 -0.00035 -0.00478 0.09952 0.04295 -1.39226 D94 0.09129 -0.00036 0.00966 -0.28211 -0.13723 -0.04593 D95 -2.28938 0.00003 0.01381 -0.35889 -0.16743 -2.45682 D96 1.98227 -0.00017 0.01091 -0.35583 -0.17011 1.81216 D97 1.21913 -0.00005 0.02284 -0.63173 -0.28160 0.93753 D98 -2.65622 -0.00016 0.02398 -0.72155 -0.32523 -2.98144 D99 -0.64942 -0.00007 0.02450 -0.66688 -0.29664 -0.94606 D100 0.01726 -0.00002 0.00603 -0.21701 -0.10652 -0.08927 D101 2.42509 -0.00013 0.00717 -0.30683 -0.15015 2.27495 D102 -1.85129 -0.00004 0.00770 -0.25216 -0.12156 -1.97285 D103 -0.44170 -0.00010 0.01097 -0.25949 -0.09757 -0.53927 D104 1.51390 -0.00074 0.00690 -0.26628 -0.10484 1.40907 D105 -2.56248 -0.00040 0.00908 -0.25965 -0.10491 -2.66739 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 1.254707 0.001800 NO RMS Displacement 0.212319 0.001200 NO Predicted change in Energy=-1.545126D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.631661 0.305774 -0.038386 2 6 0 -0.751202 -1.446763 0.298077 3 1 0 0.211484 -1.777245 0.663968 4 1 0 -1.499772 -1.625035 1.072360 5 1 0 -1.011270 -2.009454 -0.598961 6 6 0 -2.236700 0.895407 -0.657563 7 1 0 -2.934013 0.982966 0.179019 8 1 0 -2.121917 1.875472 -1.120652 9 1 0 -2.646569 0.198598 -1.389408 10 6 0 0.590938 0.502655 -1.340481 11 1 0 0.821881 1.550042 -1.520791 12 1 0 1.515718 0.020582 -1.014253 13 1 0 0.188915 0.043756 -2.246410 14 6 0 -0.218938 1.164711 1.499738 15 1 0 0.711870 0.710048 1.847498 16 1 0 -1.002279 0.923007 2.220992 17 6 0 0.006750 2.671895 1.300071 18 1 0 -0.940864 3.171062 1.084114 19 1 0 0.658837 2.756466 0.438482 20 6 0 0.682033 3.329431 2.498126 21 1 0 1.661755 2.877738 2.670013 22 1 0 0.832650 4.394989 2.312332 23 1 0 0.083096 3.218407 3.405664 24 7 0 3.166334 0.953176 0.639696 25 8 0 3.146058 3.188190 -0.460937 26 8 0 2.817028 -0.951013 2.189871 27 16 0 4.016251 2.051247 -0.184141 28 16 0 3.850187 -0.308055 1.398272 29 8 0 5.376617 2.298969 0.226018 30 8 0 5.150653 -0.077114 1.974047 31 9 0 4.147831 1.305857 -1.661928 32 9 0 4.108215 -1.365634 0.163425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.788542 0.000000 3 H 2.354392 1.081600 0.000000 4 H 2.390689 1.091628 1.765884 0.000000 5 H 2.412183 1.090382 1.773143 1.783178 0.000000 6 C 1.818570 2.933550 3.857865 3.144571 3.153305 7 H 2.409704 3.268397 4.212848 3.107535 3.640984 8 H 2.419941 3.863793 4.687427 4.177310 4.074107 9 H 2.428291 3.024439 4.035935 3.271251 2.859108 10 C 1.796932 2.878618 3.059371 3.836657 3.070442 11 H 2.420437 3.842357 4.026983 4.711223 4.108555 12 H 2.375898 3.002373 2.783817 4.019352 3.267902 13 H 2.370099 3.095138 3.433199 4.080534 2.893130 14 C 1.809403 2.923541 3.088507 3.099333 3.886855 15 H 2.350547 3.032016 2.799599 3.308294 4.043521 16 H 2.371313 3.062099 3.344981 2.838903 4.068358 17 C 2.792412 4.306022 4.499043 4.559064 5.153417 18 H 3.092812 4.688084 5.098055 4.828567 5.447516 19 H 2.810459 4.435657 4.561305 4.925337 5.155534 20 C 4.159589 5.450358 5.446438 5.598197 6.400227 21 H 4.382942 5.490879 5.272226 5.729111 6.458784 22 H 4.938802 6.379019 6.418678 6.574071 7.272727 23 H 4.566813 5.667182 5.699992 5.604347 6.675715 24 N 3.911994 4.606897 4.023298 5.348543 5.269139 25 O 4.770538 6.103075 5.876451 6.863080 6.657171 26 O 4.293961 4.069019 3.130479 4.509756 4.853220 27 S 4.966992 5.932724 5.463780 6.746877 6.475904 28 S 4.746339 4.866196 3.992228 5.519304 5.524261 29 O 6.335783 7.182330 6.594386 7.962338 7.749077 30 O 6.134464 6.286232 5.385364 6.887470 6.951518 31 F 5.145834 5.951392 5.514539 6.925452 6.223947 32 F 5.029986 4.861959 3.950251 5.687088 5.215828 6 7 8 9 10 6 C 0.000000 7 H 1.092602 0.000000 8 H 1.090025 1.773474 0.000000 9 H 1.090474 1.777026 1.777470 0.000000 10 C 2.935332 3.868444 3.048366 3.252122 0.000000 11 H 3.244785 4.161450 2.988639 3.724756 1.087596 12 H 3.869521 4.706399 4.084646 4.182949 1.092720 13 H 3.022144 4.064172 3.156337 2.966209 1.092208 14 C 2.966115 3.024725 3.315563 3.895373 3.026725 15 H 3.873468 4.018802 4.265967 4.692361 3.197006 16 H 3.132194 2.811556 3.650666 4.032797 3.924173 17 C 3.467176 3.571739 3.320453 4.515595 3.466900 18 H 3.145033 3.095093 2.816812 4.226498 3.917330 19 H 3.612339 4.015121 3.307513 4.561752 2.872104 20 C 4.939822 4.894889 4.803299 5.999552 4.768004 21 H 5.495485 5.560242 5.448840 6.497565 4.782440 22 H 5.521618 5.511867 5.182935 6.589199 5.343382 23 H 5.223753 4.950897 5.210862 6.289915 5.491730 24 N 5.556888 6.117789 5.649341 6.202942 3.279747 25 O 5.854024 6.499216 5.469005 6.584394 3.809768 26 O 6.087472 6.392047 6.583446 6.632023 4.419504 27 S 6.376479 7.041255 6.211687 7.019839 3.932941 28 S 6.536434 7.012751 6.839502 7.087714 4.333673 29 O 7.791874 8.414311 7.630261 8.449418 5.346343 30 O 7.902161 8.349114 8.141254 8.496206 5.666853 31 F 6.476068 7.324333 6.318796 6.889424 3.660594 32 F 6.785594 7.423553 7.139200 7.105295 4.257168 11 12 13 14 15 11 H 0.000000 12 H 1.754206 0.000000 13 H 1.787755 1.810844 0.000000 14 C 3.217978 3.261628 3.931477 0.000000 15 H 3.473192 3.051418 4.180611 1.092730 0.000000 16 H 4.209712 4.197796 4.706348 1.091902 1.767246 17 C 3.143288 3.829170 4.417899 1.537012 2.155392 18 H 3.538432 4.512589 4.706254 2.172410 3.061188 19 H 2.306684 3.213992 3.845552 2.104861 2.485149 20 C 4.397440 4.896970 5.792188 2.548439 2.699143 21 H 4.475601 4.664599 5.862758 2.800181 2.505532 22 H 4.773539 5.537887 6.334805 3.492971 3.716107 23 H 5.253494 5.640404 6.483482 2.818057 3.019123 24 N 3.243519 2.515912 4.245195 3.499213 2.746323 25 O 3.034570 3.605260 4.671196 4.388840 4.170770 26 O 4.899479 3.592188 5.251393 3.764261 2.703337 27 S 3.498834 3.326461 4.788682 4.643084 4.104303 28 S 4.598270 3.373133 5.178068 4.328639 3.329770 29 O 4.935368 4.651436 6.173422 5.849713 5.187844 30 O 5.796533 4.706615 6.515037 5.531691 4.509814 31 F 3.337887 2.999905 4.196134 5.393026 4.947412 32 F 4.705076 3.166948 4.811923 5.187739 4.322003 16 17 18 19 20 16 H 0.000000 17 C 2.219199 0.000000 18 H 2.519924 1.092600 0.000000 19 H 3.049299 1.083839 1.774196 0.000000 20 C 2.950353 1.524367 2.158310 2.137981 0.000000 21 H 3.334617 2.158276 3.061820 2.449548 1.092441 22 H 3.928100 2.162369 2.480296 2.495252 1.092072 23 H 2.801847 2.176700 2.537780 3.057619 1.093012 24 N 4.458558 3.656920 4.688880 3.095139 3.907954 25 O 5.434381 3.636340 4.369256 2.679852 3.853236 26 O 4.254412 4.670639 5.686471 4.633633 4.793269 27 S 5.678313 4.320207 5.237885 3.486720 4.466019 28 S 5.073343 4.864335 5.929343 4.527383 4.947543 29 O 6.823746 5.488910 6.434861 4.744669 5.316338 30 O 6.238573 5.871204 6.960546 5.528430 5.643383 31 F 6.461213 5.271437 6.075734 4.323085 5.780368 32 F 5.965619 5.866483 6.849998 5.381967 6.263640 21 22 23 24 25 21 H 0.000000 22 H 1.765617 0.000000 23 H 1.774656 1.772442 0.000000 24 N 3.176458 4.482173 4.721039 0.000000 25 O 3.478848 3.807787 4.932874 2.491404 0.000000 26 O 4.027968 5.703727 5.131920 2.480119 4.926261 27 S 3.791165 4.675556 5.451483 1.614567 1.458249 28 S 4.068886 5.662125 5.536833 1.622897 4.021962 29 O 4.484226 5.421590 6.243146 2.620618 2.497601 30 O 4.624708 6.225696 6.212094 2.603749 4.539797 31 F 5.236134 6.027263 6.772031 2.526894 2.447264 32 F 5.502213 6.966485 6.908482 2.547715 4.696050 26 27 28 29 30 26 O 0.000000 27 S 4.010939 0.000000 28 S 1.451703 2.845683 0.000000 29 O 4.579367 1.442287 3.240485 0.000000 30 O 2.501217 3.236443 1.440855 2.958451 0.000000 31 F 4.658418 1.660353 3.472482 2.461814 4.017284 32 F 2.438351 3.435744 1.646177 3.878412 2.454651 31 32 31 F 0.000000 32 F 3.235793 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.767514 -0.422599 -0.424550 2 6 0 -2.920451 -2.201917 -0.326980 3 1 0 -1.951207 -2.600584 -0.059605 4 1 0 -3.636150 -2.469952 0.452497 5 1 0 -3.238628 -2.628816 -1.278533 6 6 0 -4.382830 0.281602 -0.874056 7 1 0 -5.036875 0.267004 0.001039 8 1 0 -4.262499 1.313814 -1.203012 9 1 0 -4.846527 -0.297824 -1.673045 10 6 0 -1.603047 -0.072966 -1.747704 11 1 0 -1.351403 0.984122 -1.793593 12 1 0 -0.677820 -0.615395 -1.538507 13 1 0 -2.060450 -0.392826 -2.686528 14 6 0 -2.258096 0.205261 1.194160 15 1 0 -1.325053 -0.313151 1.428123 16 1 0 -3.012825 -0.117463 1.914218 17 6 0 -1.999617 1.720383 1.192708 18 1 0 -2.941922 2.264905 1.096104 19 1 0 -1.387047 1.909845 0.318884 20 6 0 -1.249883 2.190464 2.433925 21 1 0 -0.276268 1.698379 2.491839 22 1 0 -1.078188 3.268027 2.389206 23 1 0 -1.807949 1.967288 3.346850 24 7 0 1.075182 0.042769 0.141855 25 8 0 1.065870 2.408941 -0.638042 26 8 0 0.746176 -2.050400 1.430804 27 16 0 1.915728 1.226182 -0.565140 28 16 0 1.758347 -1.325986 0.683693 29 8 0 3.300496 1.385305 -0.194613 30 8 0 3.090697 -1.205204 1.218781 31 9 0 1.955857 0.690693 -2.136258 32 9 0 1.927439 -2.207028 -0.696551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4954080 0.2563505 0.2285303 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1817.6168285745 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1817.5483434117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1817.5732400013 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.82D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998333 -0.054137 -0.017952 -0.008824 Ang= -6.62 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. Inv3: Mode=1 IEnd= 19172352. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 2519. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 2243 838. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 2519. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-07 for 2377 2329. Iteration 2 A*A^-1 deviation from unit magnitude is 1.02D-14 for 819. Iteration 2 A*A^-1 deviation from orthogonality is 6.71D-15 for 2187 819. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 822. Iteration 2 A^-1*A deviation from orthogonality is 4.16D-16 for 1937 182. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. Error on total polarization charges = 0.04232 SCF Done: E(RB3LYP) = -1931.61816061 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.62 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 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 15 -0.012355220 0.001506829 -0.006183452 2 6 -0.004556336 -0.003306398 0.003656332 3 1 0.006524942 -0.003734353 0.002915597 4 1 -0.000802776 -0.000080031 -0.000441721 5 1 -0.000259132 0.001492499 -0.001126587 6 6 0.002177936 0.001344077 0.004502451 7 1 0.000187422 -0.000796586 -0.000181988 8 1 0.000796773 0.000784461 -0.000382436 9 1 0.001864945 -0.001007154 -0.000640101 10 6 0.006962009 0.001497423 0.003785778 11 1 -0.002562291 0.002473031 -0.001499954 12 1 -0.002342319 -0.002103288 -0.003329275 13 1 0.001987595 -0.000316595 0.000262569 14 6 0.006822397 0.002187905 -0.000666849 15 1 0.000233236 -0.001966812 0.001359665 16 1 -0.001029035 0.000998850 0.000571940 17 6 -0.002416111 -0.005736367 0.001910986 18 1 -0.000089851 -0.000149298 -0.002295752 19 1 0.001987390 0.008026878 -0.004601796 20 6 0.000606531 -0.002284733 -0.001320215 21 1 0.000935625 -0.000096112 0.001309012 22 1 -0.000064928 0.000817174 0.000510530 23 1 -0.000002063 0.000254511 0.000941606 24 7 0.008864084 -0.001998703 0.003077638 25 8 0.003687737 -0.011152553 0.003514282 26 8 0.001270255 0.001899810 -0.004191451 27 16 -0.020349833 0.001821080 -0.002750953 28 16 -0.018022496 0.010759977 -0.004306876 29 8 0.007341843 -0.002832497 0.001387891 30 8 0.008316346 -0.000560926 0.000908534 31 9 0.002164959 0.001388889 0.003546254 32 9 0.002120366 0.000869010 -0.000241662 ------------------------------------------------------------------- Cartesian Forces: Max 0.020349833 RMS 0.004522525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012185320 RMS 0.002104674 Search for a local minimum. Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 4.60D-03 DEPred=-1.55D-03 R=-2.97D+00 Trust test=-2.97D+00 RLast= 2.40D+00 DXMaxT set to 3.97D-01 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82498. Iteration 1 RMS(Cart)= 0.13588213 RMS(Int)= 0.07535197 Iteration 2 RMS(Cart)= 0.04075164 RMS(Int)= 0.04703856 Iteration 3 RMS(Cart)= 0.02658835 RMS(Int)= 0.02526450 Iteration 4 RMS(Cart)= 0.02466719 RMS(Int)= 0.00490853 Iteration 5 RMS(Cart)= 0.00572063 RMS(Int)= 0.00108586 Iteration 6 RMS(Cart)= 0.00001159 RMS(Int)= 0.00108582 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00108582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37986 0.00523 0.01946 0.00000 0.02054 3.40040 R2 3.43660 -0.00548 -0.01971 0.00000 -0.01971 3.41689 R3 3.39571 0.00320 0.01511 0.00000 0.01611 3.41182 R4 3.41928 0.00089 0.00642 0.00000 0.00763 3.42691 R5 2.04393 0.00648 0.01294 0.00000 0.01507 2.05900 R6 2.06288 0.00025 0.00041 0.00000 0.00041 2.06329 R7 2.06052 0.00021 0.00217 0.00000 0.00217 2.06269 R8 5.91575 -0.00111 -0.93711 0.00000 -0.93554 4.98021 R9 2.06472 -0.00031 -0.00189 0.00000 -0.00189 2.06283 R10 2.05985 0.00093 0.00192 0.00000 0.00192 2.06177 R11 2.06070 0.00037 0.00153 0.00000 0.00153 2.06222 R12 2.05526 0.00208 0.00404 0.00000 0.00404 2.05929 R13 2.06494 -0.00228 -0.00803 0.00000 -0.00824 2.05670 R14 2.06397 -0.00081 0.00163 0.00000 0.00163 2.06560 R15 5.98466 -0.00019 -0.87054 0.00000 -0.87116 5.11350 R16 2.06496 -0.00124 -0.00574 0.00000 -0.00633 2.05863 R17 2.06340 0.00090 0.00546 0.00000 0.00546 2.06886 R18 2.90453 -0.00165 -0.00806 0.00000 -0.00687 2.89767 R19 5.18980 -0.00283 -0.43481 0.00000 -0.43503 4.75477 R20 5.10857 -0.00161 -0.28556 0.00000 -0.28659 4.82198 R21 2.06472 0.00046 0.00286 0.00000 0.00286 2.06758 R22 2.04816 0.00355 0.00946 0.00000 0.00972 2.05788 R23 2.88064 0.00122 0.00370 0.00000 0.00370 2.88433 R24 5.06419 -0.00192 -0.32491 0.00000 -0.32497 4.73921 R25 2.06442 0.00108 0.00288 0.00000 0.00288 2.06730 R26 2.06372 0.00070 0.00212 0.00000 0.00212 2.06584 R27 2.06549 0.00076 0.00241 0.00000 0.00241 2.06790 R28 3.05109 -0.01082 -0.03067 0.00000 -0.03147 3.01962 R29 3.06683 -0.01219 -0.04574 0.00000 -0.04681 3.02002 R30 2.75569 -0.00980 -0.01956 0.00000 -0.02082 2.73487 R31 2.74332 -0.00218 -0.00780 0.00000 -0.00854 2.73478 R32 2.72553 0.00682 0.01089 0.00000 0.01089 2.73642 R33 3.13761 -0.00360 -0.01442 0.00000 -0.01442 3.12320 R34 2.72282 0.00779 0.01305 0.00000 0.01305 2.73587 R35 3.11082 0.00064 0.00034 0.00000 -0.00134 3.10948 A1 1.89944 0.00017 0.00503 0.00000 0.00635 1.90580 A2 1.86414 0.00168 0.03011 0.00000 0.02872 1.89286 A3 1.89703 -0.00045 0.00502 0.00000 0.00524 1.90227 A4 1.89468 0.00032 -0.01525 0.00000 -0.01558 1.87911 A5 1.91435 0.00076 -0.01777 0.00000 -0.01961 1.89473 A6 1.99191 -0.00238 -0.00628 0.00000 -0.00408 1.98783 A7 1.87921 -0.00040 0.02850 0.00000 0.02930 1.90852 A8 1.91695 0.00036 -0.00619 0.00000 -0.00621 1.91074 A9 1.94640 -0.00186 -0.02718 0.00000 -0.02745 1.91895 A10 1.89706 0.00105 0.00587 0.00000 0.00569 1.90274 A11 1.91019 0.00060 0.00314 0.00000 0.00278 1.91296 A12 1.91313 0.00031 -0.00346 0.00000 -0.00332 1.90981 A13 2.54110 -0.00173 0.02736 0.00000 0.02778 2.56888 A14 1.90558 0.00038 0.00785 0.00000 0.00785 1.91343 A15 1.92115 -0.00043 -0.00714 0.00000 -0.00712 1.91403 A16 1.93163 -0.00295 -0.01619 0.00000 -0.01618 1.91544 A17 1.89700 0.00070 0.00999 0.00000 0.00999 1.90699 A18 1.90201 0.00120 0.00624 0.00000 0.00624 1.90825 A19 1.90603 0.00118 -0.00045 0.00000 -0.00042 1.90562 A20 1.94994 -0.00204 -0.01732 0.00000 -0.01751 1.93242 A21 1.88719 0.00172 0.04508 0.00000 0.04585 1.93304 A22 1.88028 0.00114 -0.00454 0.00000 -0.00447 1.87581 A23 1.86988 0.00123 0.04189 0.00000 0.04356 1.91344 A24 1.92332 -0.00038 -0.02008 0.00000 -0.02003 1.90330 A25 1.95388 -0.00172 -0.04664 0.00000 -0.04880 1.90508 A26 3.06312 -0.00161 -0.22448 0.00000 -0.22359 2.83953 A27 1.84140 0.00108 0.03173 0.00000 0.03268 1.87408 A28 1.86794 -0.00078 -0.02259 0.00000 -0.02217 1.84577 A29 1.96986 0.00041 0.01845 0.00000 0.01762 1.98748 A30 1.88471 0.00067 -0.00806 0.00000 -0.00986 1.87485 A31 1.90104 -0.00205 0.02205 0.00000 0.02480 1.92584 A32 1.99129 0.00075 -0.04017 0.00000 -0.04127 1.95002 A33 2.19506 0.00163 -0.03660 0.00000 -0.03797 2.15709 A34 2.85530 0.00007 -0.17551 0.00000 -0.17446 2.68084 A35 0.94484 -0.00154 0.07270 0.00000 0.07142 1.01626 A36 1.92444 0.00158 -0.00202 0.00000 -0.00315 1.92129 A37 1.84224 0.00078 0.05021 0.00000 0.05417 1.89642 A38 1.96701 -0.00361 -0.02183 0.00000 -0.02297 1.94404 A39 1.90608 -0.00091 -0.02446 0.00000 -0.02571 1.88037 A40 1.92036 0.00148 0.00060 0.00000 0.00161 1.92196 A41 1.90138 0.00066 -0.00170 0.00000 -0.00307 1.89831 A42 2.56398 -0.00264 0.13022 0.00000 0.13375 2.69774 A43 1.92047 0.00143 0.00956 0.00000 0.00957 1.93004 A44 1.92651 0.00039 0.00512 0.00000 0.00512 1.93164 A45 1.94551 0.00038 0.00178 0.00000 0.00178 1.94730 A46 1.88232 -0.00057 -0.00212 0.00000 -0.00211 1.88022 A47 1.89525 -0.00102 -0.00848 0.00000 -0.00848 1.88677 A48 1.89225 -0.00069 -0.00656 0.00000 -0.00656 1.88569 A49 2.42656 0.00162 0.01542 0.00000 0.01716 2.44372 A50 1.67321 0.00140 -0.00686 0.00000 -0.00593 1.66728 A51 2.14746 -0.00304 0.00564 0.00000 0.00343 2.15089 A52 1.94393 0.00080 -0.00227 0.00000 -0.00037 1.94356 A53 0.99118 0.00124 0.15737 0.00000 0.15491 1.14608 A54 2.03024 0.00081 -0.06701 0.00000 -0.06657 1.96367 A55 1.78545 -0.00145 -0.07246 0.00000 -0.07143 1.71402 A56 1.88912 0.00023 0.00197 0.00000 0.00250 1.89163 A57 2.05806 -0.00409 -0.02634 0.00000 -0.02622 2.03184 A58 1.76251 0.00164 0.01948 0.00000 0.01900 1.78151 A59 2.07477 0.00362 0.01326 0.00000 0.01308 2.08785 A60 1.80119 0.00142 0.01125 0.00000 0.01111 1.81230 A61 1.82913 -0.00254 -0.01388 0.00000 -0.01384 1.81529 A62 1.87464 0.00157 0.01062 0.00000 0.01099 1.88563 A63 2.02923 -0.00022 0.00780 0.00000 0.00707 2.03630 A64 1.78718 -0.00046 -0.01376 0.00000 -0.01342 1.77376 A65 2.08913 0.00017 0.01024 0.00000 0.01118 2.10031 A66 1.80910 0.00086 -0.00221 0.00000 -0.00313 1.80597 A67 1.83512 -0.00216 -0.02152 0.00000 -0.02156 1.81356 A68 1.43985 -0.00010 0.19697 0.00000 0.19667 1.63652 D1 3.14109 -0.00070 0.07360 0.00000 0.07376 -3.06833 D2 -1.07918 0.00051 0.09402 0.00000 0.09438 -0.98480 D3 1.04530 -0.00008 0.06832 0.00000 0.06849 1.11379 D4 1.09876 -0.00207 0.07239 0.00000 0.07306 1.17182 D5 -3.12152 -0.00085 0.09282 0.00000 0.09368 -3.02784 D6 -0.99703 -0.00144 0.06711 0.00000 0.06778 -0.92925 D7 -1.05798 0.00005 0.05800 0.00000 0.05684 -1.00114 D8 1.00493 0.00127 0.07842 0.00000 0.07746 1.08238 D9 3.12941 0.00068 0.05271 0.00000 0.05156 -3.10221 D10 1.32880 -0.00137 -0.12028 0.00000 -0.11992 1.20888 D11 -2.87339 -0.00054 -0.10755 0.00000 -0.10718 -2.98057 D12 -0.76476 -0.00127 -0.12286 0.00000 -0.12252 -0.88728 D13 -2.93162 0.00089 -0.09021 0.00000 -0.09096 -3.02258 D14 -0.85062 0.00172 -0.07749 0.00000 -0.07822 -0.92885 D15 1.25801 0.00099 -0.09280 0.00000 -0.09356 1.16445 D16 -0.74448 -0.00137 -0.11892 0.00000 -0.11852 -0.86300 D17 1.33651 -0.00055 -0.10619 0.00000 -0.10579 1.23073 D18 -2.83805 -0.00127 -0.12150 0.00000 -0.12112 -2.95916 D19 -3.01339 -0.00080 0.09410 0.00000 0.09475 -2.91863 D20 -0.95989 0.00059 0.16485 0.00000 0.16770 -0.79219 D21 1.15496 0.00017 0.13166 0.00000 0.13248 1.28744 D22 1.22431 -0.00206 0.08016 0.00000 0.08014 1.30446 D23 -3.00537 -0.00067 0.15091 0.00000 0.15309 -2.85228 D24 -0.89052 -0.00109 0.11772 0.00000 0.11787 -0.77265 D25 -0.91654 -0.00165 0.11783 0.00000 0.11914 -0.79740 D26 1.13696 -0.00025 0.18857 0.00000 0.19209 1.32905 D27 -3.03138 -0.00067 0.15539 0.00000 0.15687 -2.87451 D28 0.99592 0.00008 -0.07303 0.00000 -0.07485 0.92107 D29 -1.00841 -0.00083 -0.06793 0.00000 -0.06843 -1.07683 D30 3.06988 -0.00150 -0.01250 0.00000 -0.01132 3.05855 D31 3.07069 0.00047 -0.07436 0.00000 -0.07551 2.99518 D32 1.06637 -0.00045 -0.06925 0.00000 -0.06909 0.99728 D33 -1.13854 -0.00111 -0.01382 0.00000 -0.01198 -1.15052 D34 -1.08240 -0.00022 -0.11091 0.00000 -0.11254 -1.19494 D35 -3.08672 -0.00113 -0.10580 0.00000 -0.10612 3.09035 D36 0.99156 -0.00180 -0.05037 0.00000 -0.04901 0.94255 D37 0.49800 0.00052 0.01428 0.00000 0.01452 0.51252 D38 -1.57768 -0.00026 0.00174 0.00000 0.00174 -1.57594 D39 2.61655 -0.00163 0.00052 0.00000 0.00070 2.61725 D40 0.06345 -0.00062 -0.03998 0.00000 -0.03873 0.02472 D41 -1.46750 0.00117 -0.05988 0.00000 -0.06073 -1.52823 D42 -0.32341 0.00064 0.08616 0.00000 0.08693 -0.23648 D43 1.78082 -0.00015 0.11899 0.00000 0.12024 1.90106 D44 -2.39196 -0.00084 0.09235 0.00000 0.09359 -2.29837 D45 -0.64812 0.00001 -0.14820 0.00000 -0.14806 -0.79618 D46 1.19877 0.00079 -0.04428 0.00000 -0.04503 1.15374 D47 -0.26198 0.00082 -0.07078 0.00000 -0.07136 -0.33334 D48 -3.09169 0.00072 -0.05876 0.00000 -0.05938 3.13211 D49 1.73075 0.00075 -0.08526 0.00000 -0.08572 1.64503 D50 -0.92048 0.00078 -0.09961 0.00000 -0.10104 -1.02151 D51 -2.38122 0.00081 -0.12611 0.00000 -0.12738 -2.50859 D52 1.23659 -0.00065 -0.13940 0.00000 -0.13993 1.09666 D53 -0.81990 -0.00081 -0.13812 0.00000 -0.13877 -0.95867 D54 -2.89323 -0.00013 -0.15531 0.00000 -0.15620 -3.04943 D55 -3.00765 -0.00039 -0.07162 0.00000 -0.07008 -3.07772 D56 1.21905 -0.00056 -0.07034 0.00000 -0.06892 1.15013 D57 -0.85428 0.00013 -0.08753 0.00000 -0.08635 -0.94064 D58 -0.90067 -0.00052 -0.09293 0.00000 -0.09248 -0.99315 D59 -2.95716 -0.00068 -0.09164 0.00000 -0.09132 -3.04848 D60 1.25269 0.00000 -0.10884 0.00000 -0.10875 1.14394 D61 0.60254 0.00092 0.18051 0.00000 0.18085 0.78339 D62 -2.84243 0.00016 0.24834 0.00000 0.24851 -2.59392 D63 -2.89274 0.00059 -0.01365 0.00000 -0.01368 -2.90642 D64 -0.05452 -0.00016 0.05418 0.00000 0.05398 -0.00055 D65 -0.25083 -0.00123 0.10061 0.00000 0.10160 -0.14923 D66 1.73121 0.00058 0.05638 0.00000 0.05788 1.78909 D67 -1.91997 -0.00186 -0.01715 0.00000 -0.01775 -1.93772 D68 0.06207 -0.00005 -0.06138 0.00000 -0.06146 0.00061 D69 -1.78774 0.00341 0.32890 0.00000 0.32817 -1.45957 D70 2.42666 0.00159 0.31679 0.00000 0.31580 2.74247 D71 0.32878 -0.00007 0.33131 0.00000 0.33068 0.65946 D72 1.05641 -0.00063 -0.00420 0.00000 -0.00255 1.05386 D73 3.13188 -0.00020 0.00250 0.00000 0.00415 3.13603 D74 -1.04730 -0.00055 -0.00113 0.00000 0.00051 -1.04679 D75 -3.07114 -0.00005 -0.02155 0.00000 -0.02148 -3.09262 D76 -0.99567 0.00038 -0.01485 0.00000 -0.01479 -1.01045 D77 1.10833 0.00003 -0.01848 0.00000 -0.01842 1.08992 D78 -0.98210 0.00013 -0.05198 0.00000 -0.05369 -1.03578 D79 1.09338 0.00056 -0.04528 0.00000 -0.04699 1.04639 D80 -3.08581 0.00021 -0.04891 0.00000 -0.05063 -3.13643 D81 1.25461 -0.00211 -0.32042 0.00000 -0.31942 0.93520 D82 -0.13370 0.00058 -0.15316 0.00000 -0.15327 -0.28697 D83 2.28522 0.00208 -0.15857 0.00000 -0.15829 2.12692 D84 -2.01853 -0.00172 -0.17440 0.00000 -0.17428 -2.19280 D85 -2.91290 0.00069 -0.23369 0.00000 -0.23403 3.13625 D86 -0.49399 0.00219 -0.23911 0.00000 -0.23905 -0.73304 D87 1.48545 -0.00162 -0.25493 0.00000 -0.25504 1.23042 D88 0.08630 0.00024 -0.08568 0.00000 -0.08544 0.00086 D89 -2.30830 -0.00147 -0.12135 0.00000 -0.12198 -2.43028 D90 1.98516 0.00153 -0.09024 0.00000 -0.09072 1.89445 D91 2.99206 0.00058 -0.03088 0.00000 -0.03000 2.96205 D92 0.59746 -0.00112 -0.06655 0.00000 -0.06655 0.53091 D93 -1.39226 0.00188 -0.03544 0.00000 -0.03528 -1.42755 D94 -0.04593 -0.00184 0.11321 0.00000 0.11411 0.06818 D95 -2.45682 0.00037 0.13813 0.00000 0.13840 -2.31842 D96 1.81216 0.00065 0.14033 0.00000 0.14080 1.95296 D97 0.93753 0.00052 0.23232 0.00000 0.23081 1.16834 D98 -2.98144 0.00213 0.26830 0.00000 0.26688 -2.71456 D99 -0.94606 0.00012 0.24472 0.00000 0.24307 -0.70298 D100 -0.08927 -0.00018 0.08788 0.00000 0.08841 -0.00085 D101 2.27495 0.00143 0.12387 0.00000 0.12448 2.39943 D102 -1.97285 -0.00059 0.10028 0.00000 0.10067 -1.87218 D103 -0.53927 -0.00053 0.08050 0.00000 0.07759 -0.46169 D104 1.40907 0.00130 0.08649 0.00000 0.08380 1.49286 D105 -2.66739 0.00086 0.08655 0.00000 0.08443 -2.58296 Item Value Threshold Converged? Maximum Force 0.012185 0.000450 NO RMS Force 0.002105 0.000300 NO Maximum Displacement 1.030132 0.001800 NO RMS Displacement 0.175583 0.001200 NO Predicted change in Energy=-4.836575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.510456 0.300086 -0.014483 2 6 0 -0.527006 -1.455629 0.379319 3 1 0 0.444107 -1.744950 0.779832 4 1 0 -1.294721 -1.653104 1.130147 5 1 0 -0.740364 -2.036900 -0.519588 6 6 0 -2.159061 0.802154 -0.561657 7 1 0 -2.851292 0.769073 0.281740 8 1 0 -2.121176 1.818519 -0.956549 9 1 0 -2.509695 0.126475 -1.343584 10 6 0 0.628125 0.566497 -1.390104 11 1 0 0.840684 1.628021 -1.514604 12 1 0 1.557970 0.023480 -1.231854 13 1 0 0.143194 0.191203 -2.294979 14 6 0 -0.088383 1.236210 1.480208 15 1 0 0.834591 0.815654 1.877706 16 1 0 -0.883904 1.020338 2.200707 17 6 0 0.070529 2.743019 1.244571 18 1 0 -0.877514 3.172549 0.907224 19 1 0 0.804111 2.896613 0.454540 20 6 0 0.550694 3.455982 2.505835 21 1 0 1.522752 3.065963 2.821667 22 1 0 0.665348 4.527735 2.323424 23 1 0 -0.152972 3.326478 3.333811 24 7 0 3.049207 0.948088 0.690783 25 8 0 3.124789 3.129776 -0.467184 26 8 0 2.596800 -1.014703 2.113269 27 16 0 3.953895 2.002155 -0.099035 28 16 0 3.610074 -0.437405 1.256328 29 8 0 5.282966 2.232614 0.427569 30 8 0 5.002660 -0.461985 1.651430 31 9 0 4.220867 1.223285 -1.532067 32 9 0 3.563092 -1.387163 -0.086548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.799413 0.000000 3 H 2.392551 1.089577 0.000000 4 H 2.395872 1.091845 1.776142 0.000000 5 H 2.401977 1.091528 1.782330 1.782200 0.000000 6 C 1.808140 2.940513 3.881213 3.104444 3.174066 7 H 2.405662 3.218870 4.174693 3.001608 3.601615 8 H 2.405732 3.878913 4.721653 4.133944 4.118475 9 H 2.406992 3.066350 4.090975 3.280611 2.913708 10 C 1.805457 2.924753 3.175732 3.869836 3.067285 11 H 2.416475 3.868645 4.098615 4.724452 4.113565 12 H 2.415966 3.021716 2.900848 4.065444 3.167780 13 H 2.374821 3.211400 3.646053 4.147356 2.982806 14 C 1.813443 2.941146 3.108277 3.150545 3.890696 15 H 2.378096 3.042669 2.813272 3.344785 4.045315 16 H 2.359087 3.094389 3.380727 2.908980 4.094791 17 C 2.809035 4.328319 4.527406 4.604660 5.159208 18 H 3.038967 4.671356 5.093595 4.848782 5.403051 19 H 2.947884 4.551872 4.666854 5.055835 5.260597 20 C 4.175849 5.459618 5.480888 5.603645 6.402481 21 H 4.452836 5.532753 5.336426 5.750564 6.505758 22 H 4.972055 6.403272 6.463605 6.593068 7.290622 23 H 4.527462 5.633601 5.709526 5.563808 6.630199 24 N 3.686258 4.320203 3.747922 5.082219 4.973530 25 O 4.628940 5.922677 5.701233 6.705183 6.452650 26 O 3.988864 3.599883 2.635413 4.064237 4.371898 27 S 4.778558 5.680102 5.208821 6.513047 6.207005 28 S 4.374656 4.349868 3.458332 5.054785 4.963726 29 O 6.123219 6.881949 6.273727 7.671922 7.443545 30 O 5.809515 5.760451 4.815193 6.430203 6.338454 31 F 5.053788 5.776874 5.330967 6.766292 6.022270 32 F 4.409739 4.117113 3.256792 5.014920 4.373719 6 7 8 9 10 6 C 0.000000 7 H 1.091602 0.000000 8 H 1.091043 1.779821 0.000000 9 H 1.091282 1.780814 1.778695 0.000000 10 C 2.917236 3.865545 3.051915 3.168864 0.000000 11 H 3.254018 4.194678 3.019988 3.675449 1.089731 12 H 3.856400 4.721066 4.102935 4.070503 1.088358 13 H 2.945853 3.992538 3.093045 2.819072 1.093070 14 C 2.940293 3.047656 3.226316 3.881761 3.033247 15 H 3.861687 4.016841 4.216076 4.694244 3.283792 16 H 3.050292 2.759744 3.483705 4.000524 3.922516 17 C 3.464172 3.655207 3.240863 4.494708 3.462611 18 H 3.068998 3.172337 2.617964 4.124163 3.786314 19 H 3.768263 4.232996 3.422099 4.678486 2.977100 20 C 4.878020 4.872328 4.669933 5.938823 4.851130 21 H 5.488848 5.555105 5.395298 6.500041 4.978625 22 H 5.493717 5.537397 5.085547 6.549728 5.429833 23 H 5.056805 4.810030 4.955295 6.137767 5.526571 24 N 5.358726 5.917368 5.495835 5.976210 3.215173 25 O 5.774584 6.468952 5.429459 6.444789 3.695336 26 O 5.751035 6.018144 6.301605 6.271237 4.318507 27 S 6.246780 6.926475 6.138041 6.844347 3.845611 28 S 6.174503 6.644897 6.544711 6.673011 4.111380 29 O 7.642548 8.266158 7.543777 8.264283 5.267582 30 O 7.601713 8.066977 7.921571 8.108753 5.426349 31 F 6.467034 7.315165 6.395861 6.821949 3.655040 32 F 6.145069 6.777117 6.583632 6.383572 3.759000 11 12 13 14 15 11 H 0.000000 12 H 1.780168 0.000000 13 H 1.777617 1.777627 0.000000 14 C 3.159997 3.396538 3.923991 0.000000 15 H 3.488229 3.289404 4.275426 1.089382 0.000000 16 H 4.140896 4.328851 4.685466 1.094794 1.760526 17 C 3.073988 3.967500 4.364110 1.533379 2.167806 18 H 3.347091 4.519278 4.492702 2.168052 3.070520 19 H 2.342689 3.415717 3.913555 2.146038 2.521254 20 C 4.425999 5.173683 5.820022 2.527393 2.728823 21 H 4.619106 5.068429 6.028888 2.782672 2.535452 22 H 4.813475 5.807331 6.356713 3.480411 3.742572 23 H 5.232517 5.889178 6.449880 2.794501 3.065903 24 N 3.194309 2.602925 4.234685 3.248180 2.516117 25 O 2.927370 3.562122 4.567927 4.207422 4.012315 26 O 4.819689 3.653333 5.187200 3.560559 2.551681 27 S 3.440334 3.307400 4.756381 4.406891 3.878833 28 S 4.428722 3.258005 5.002618 4.065672 3.107985 29 O 4.885841 4.637839 6.164161 5.563475 4.888630 30 O 5.631513 4.518284 6.294061 5.369534 4.365359 31 F 3.404373 2.936099 4.274885 5.257718 4.822818 32 F 4.306064 2.705948 4.366247 4.761311 4.019380 16 17 18 19 20 16 H 0.000000 17 C 2.189239 0.000000 18 H 2.511006 1.094114 0.000000 19 H 3.069023 1.088983 1.763215 0.000000 20 C 2.843155 1.526323 2.162330 2.141244 0.000000 21 H 3.219031 2.168058 3.072089 2.479599 1.093966 22 H 3.836283 2.168628 2.494509 2.484460 1.093194 23 H 2.671416 2.180666 2.537121 3.064473 1.094286 24 N 4.213603 3.521502 4.518209 2.982116 3.978255 25 O 5.257089 3.522526 4.231933 2.507885 3.946039 26 O 4.032907 4.610548 5.573014 4.611237 4.932310 27 S 5.445831 4.175487 5.071972 3.320789 4.525565 28 S 4.817956 4.758530 5.769930 4.430798 5.106813 29 O 6.530231 5.300708 6.250205 4.527887 5.311330 30 O 6.095131 5.896058 6.952707 5.508225 5.991700 31 F 6.327201 5.219638 5.978567 4.291953 5.895741 32 F 5.550079 5.570303 6.441859 5.124012 6.265066 21 22 23 24 25 21 H 0.000000 22 H 1.766398 0.000000 23 H 1.771499 1.770183 0.000000 24 N 3.369885 4.600236 4.785007 0.000000 25 O 3.658844 3.973743 5.022945 2.471106 0.000000 26 O 4.278696 5.873098 5.281744 2.465905 4.910623 27 S 3.946219 4.802229 5.514039 1.597915 1.447232 28 S 4.368156 5.870495 5.713428 1.598126 3.991338 29 O 4.534908 5.494019 6.260368 2.590168 2.502641 30 O 5.091722 6.645386 6.615391 2.593671 4.573365 31 F 5.443371 6.198865 6.872457 2.527762 2.443374 32 F 5.696581 7.013623 6.908430 2.514303 4.554090 26 27 28 29 30 26 O 0.000000 27 S 3.979627 0.000000 28 S 1.447185 2.811882 0.000000 29 O 4.538958 1.448051 3.257977 0.000000 30 O 2.511365 3.199378 1.447759 2.972754 0.000000 31 F 4.575441 1.652724 3.302440 2.446829 3.685917 32 F 2.431388 3.411798 1.645468 4.040429 2.439032 31 32 31 F 0.000000 32 F 3.055590 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.570015 -0.477463 -0.417532 2 6 0 -2.603031 -2.239805 -0.055661 3 1 0 -1.628934 -2.549113 0.322018 4 1 0 -3.359913 -2.441137 0.705076 5 1 0 -2.839996 -2.801504 -0.961075 6 6 0 -4.221192 0.056073 -0.925786 7 1 0 -4.898776 0.016398 -0.070859 8 1 0 -4.176735 1.078998 -1.302646 9 1 0 -4.594590 -0.600387 -1.713523 10 6 0 -1.452490 -0.200473 -1.808248 11 1 0 -1.228016 0.860317 -1.917111 12 1 0 -0.527322 -0.758389 -1.676650 13 1 0 -1.958317 -0.552601 -2.710992 14 6 0 -2.109111 0.425247 1.086215 15 1 0 -1.184946 -0.014579 1.459344 16 1 0 -2.894574 0.206447 1.816796 17 6 0 -1.934293 1.933964 0.875354 18 1 0 -2.882337 2.381976 0.562969 19 1 0 -1.212815 2.092597 0.075236 20 6 0 -1.422419 2.617137 2.140629 21 1 0 -0.450220 2.208713 2.431797 22 1 0 -1.296713 3.690500 1.975817 23 1 0 -2.112995 2.481497 2.978584 24 7 0 1.009898 0.110963 0.235521 25 8 0 1.094102 2.312551 -0.883535 26 8 0 0.556564 -1.871774 1.629769 27 16 0 1.914464 1.167606 -0.550989 28 16 0 1.562137 -1.291950 0.765494 29 8 0 3.255600 1.370949 -0.044176 30 8 0 2.961042 -1.341972 1.135046 31 9 0 2.145626 0.411995 -2.002578 32 9 0 1.478736 -2.215987 -0.593464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4977876 0.2813657 0.2425677 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0555647371 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.9845174085 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0086970023 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.82D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Lowest energy guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006453 -0.003346 -0.002416 Ang= -0.88 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998734 0.047697 0.014671 0.006365 Ang= 5.77 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 5.37D-15 for 2405 1006. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-11 for 2210 2118. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04259 SCF Done: E(RB3LYP) = -1931.62302820 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.17 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.001827175 0.000270280 -0.000975712 2 6 -0.001536991 -0.001219933 0.001138857 3 1 0.001420555 -0.000397746 0.000596707 4 1 -0.000142882 -0.000090485 -0.000095203 5 1 -0.000023613 0.000313267 -0.000330343 6 6 0.000257113 -0.000004570 0.000643030 7 1 0.000092102 -0.000147009 -0.000043764 8 1 0.000164889 0.000171872 -0.000095357 9 1 0.000371302 -0.000086700 -0.000208355 10 6 0.001022197 -0.000160088 -0.001124550 11 1 -0.000234419 0.000323271 -0.000035642 12 1 -0.000995801 0.000103515 0.000906850 13 1 0.000187694 0.000117884 0.000263086 14 6 0.001027701 0.001317104 -0.000040298 15 1 0.000581681 -0.001209413 -0.000450380 16 1 -0.000337860 0.000146621 -0.000277605 17 6 0.000024470 -0.001478747 0.000509024 18 1 0.000102448 -0.000160028 -0.000143885 19 1 0.000496158 0.002014118 -0.001511009 20 6 0.000177918 -0.000053537 0.000120095 21 1 0.000105487 -0.000121584 0.000146870 22 1 -0.000097905 0.000148280 0.000058926 23 1 -0.000001228 -0.000024131 0.000151216 24 7 0.000330957 -0.000185358 0.000950483 25 8 -0.001250741 -0.001875410 0.001750015 26 8 -0.001106159 0.000298708 0.000053088 27 16 -0.000794575 0.000462760 -0.001053667 28 16 -0.000376202 0.004145323 0.000693870 29 8 0.000402023 -0.000862638 -0.000052356 30 8 0.000549336 -0.000705534 -0.000218926 31 9 0.000497648 0.000305743 0.000472529 32 9 0.000913874 -0.001355836 -0.001797594 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145323 RMS 0.000855387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002064921 RMS 0.000426401 Search for a local minimum. Step number 8 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00279 0.00339 0.00375 0.00475 0.00565 Eigenvalues --- 0.00920 0.01011 0.01186 0.01738 0.02079 Eigenvalues --- 0.02379 0.02601 0.03047 0.03436 0.03657 Eigenvalues --- 0.03989 0.04107 0.04505 0.04602 0.04863 Eigenvalues --- 0.05297 0.05413 0.05479 0.05606 0.05663 Eigenvalues --- 0.05872 0.06126 0.06156 0.06364 0.06479 Eigenvalues --- 0.06775 0.06936 0.07369 0.08131 0.08521 Eigenvalues --- 0.09516 0.09643 0.10508 0.11036 0.11069 Eigenvalues --- 0.11539 0.11973 0.12585 0.13008 0.13710 Eigenvalues --- 0.14084 0.14593 0.15969 0.15998 0.16000 Eigenvalues --- 0.16002 0.16012 0.16101 0.16384 0.16836 Eigenvalues --- 0.17570 0.18297 0.18894 0.20790 0.22043 Eigenvalues --- 0.24147 0.24823 0.24866 0.26147 0.28924 Eigenvalues --- 0.29531 0.30397 0.32670 0.33276 0.34123 Eigenvalues --- 0.34220 0.34349 0.34518 0.34597 0.34637 Eigenvalues --- 0.34668 0.34696 0.34698 0.34717 0.34740 Eigenvalues --- 0.34974 0.35503 0.37245 0.42564 0.47036 Eigenvalues --- 0.57270 0.81388 0.92982 1.00787 1.09732 RFO step: Lambda=-2.59965481D-04 EMin= 2.78800044D-03 Quartic linear search produced a step of -0.08653. Iteration 1 RMS(Cart)= 0.00977011 RMS(Int)= 0.00009299 Iteration 2 RMS(Cart)= 0.00007349 RMS(Int)= 0.00003222 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40040 0.00132 0.00026 0.00462 0.00490 3.40530 R2 3.41689 -0.00091 -0.00036 -0.00081 -0.00117 3.41572 R3 3.41182 0.00054 0.00019 0.00023 0.00043 3.41225 R4 3.42691 0.00045 0.00001 0.00195 0.00200 3.42891 R5 2.05900 0.00136 0.00005 0.00334 0.00342 2.06242 R6 2.06329 0.00006 0.00001 -0.00001 0.00000 2.06329 R7 2.06269 0.00010 0.00004 -0.00004 0.00000 2.06268 R8 4.98021 -0.00017 -0.01734 0.00865 -0.00867 4.97153 R9 2.06283 -0.00008 -0.00003 -0.00007 -0.00010 2.06273 R10 2.06177 0.00020 0.00004 0.00032 0.00035 2.06213 R11 2.06222 0.00008 0.00003 0.00000 0.00003 2.06225 R12 2.05929 0.00027 0.00007 0.00031 0.00039 2.05968 R13 2.05670 -0.00034 -0.00013 -0.00053 -0.00066 2.05604 R14 2.06560 -0.00034 0.00003 -0.00148 -0.00145 2.06415 R15 5.11350 0.00030 -0.01593 0.02965 0.01371 5.12721 R16 2.05863 0.00038 -0.00005 0.00060 0.00053 2.05917 R17 2.06886 0.00003 0.00010 -0.00048 -0.00038 2.06848 R18 2.89767 -0.00047 -0.00025 0.00186 0.00164 2.89931 R19 4.75477 -0.00041 -0.00796 -0.01004 -0.01804 4.73674 R20 4.82198 -0.00053 -0.00515 -0.01461 -0.01978 4.80220 R21 2.06758 -0.00011 0.00005 -0.00043 -0.00038 2.06720 R22 2.05788 0.00044 0.00015 0.00129 0.00148 2.05935 R23 2.88433 0.00043 0.00007 0.00128 0.00135 2.88569 R24 4.73921 -0.00122 -0.00596 -0.03578 -0.04171 4.69751 R25 2.06730 0.00018 0.00005 0.00008 0.00013 2.06743 R26 2.06584 0.00013 0.00004 0.00030 0.00034 2.06618 R27 2.06790 0.00011 0.00004 -0.00013 -0.00008 2.06782 R28 3.01962 -0.00107 -0.00049 0.00194 0.00141 3.02103 R29 3.02002 -0.00179 -0.00075 -0.00070 -0.00146 3.01856 R30 2.73487 -0.00091 -0.00025 0.00061 0.00035 2.73522 R31 2.73478 0.00097 -0.00008 0.00192 0.00184 2.73662 R32 2.73642 0.00021 0.00020 -0.00234 -0.00214 2.73428 R33 3.12320 -0.00046 -0.00026 -0.00014 -0.00040 3.12279 R34 2.73587 0.00048 0.00024 -0.00227 -0.00203 2.73384 R35 3.10948 0.00206 0.00015 0.00913 0.00925 3.11873 A1 1.90580 -0.00008 -0.00002 0.00086 0.00086 1.90666 A2 1.89286 0.00039 0.00067 -0.00203 -0.00139 1.89147 A3 1.90227 -0.00015 0.00007 -0.00245 -0.00236 1.89991 A4 1.87911 -0.00004 -0.00025 -0.00004 -0.00029 1.87881 A5 1.89473 0.00030 -0.00017 0.00117 0.00095 1.89569 A6 1.98783 -0.00042 -0.00031 0.00251 0.00225 1.99008 A7 1.90852 -0.00044 0.00045 -0.00155 -0.00108 1.90743 A8 1.91074 0.00026 -0.00011 0.00138 0.00127 1.91201 A9 1.91895 -0.00040 -0.00048 -0.00248 -0.00296 1.91600 A10 1.90274 0.00035 0.00012 0.00062 0.00074 1.90349 A11 1.91296 0.00020 0.00009 0.00075 0.00083 1.91380 A12 1.90981 0.00004 -0.00008 0.00129 0.00122 1.91103 A13 2.56888 0.00002 0.00047 -0.00170 -0.00125 2.56763 A14 1.91343 0.00003 0.00014 -0.00047 -0.00032 1.91311 A15 1.91403 -0.00014 -0.00013 -0.00036 -0.00049 1.91354 A16 1.91544 -0.00049 -0.00030 -0.00157 -0.00186 1.91358 A17 1.90699 0.00017 0.00018 0.00081 0.00100 1.90798 A18 1.90825 0.00026 0.00012 0.00135 0.00147 1.90971 A19 1.90562 0.00018 -0.00001 0.00025 0.00024 1.90586 A20 1.93242 -0.00020 -0.00030 -0.00080 -0.00112 1.93131 A21 1.93304 -0.00018 0.00076 -0.00714 -0.00638 1.92666 A22 1.87581 0.00013 -0.00009 0.00132 0.00124 1.87705 A23 1.91344 0.00014 0.00062 -0.00248 -0.00183 1.91161 A24 1.90330 -0.00003 -0.00037 0.00342 0.00304 1.90634 A25 1.90508 0.00014 -0.00067 0.00605 0.00534 1.91042 A26 2.83953 0.00101 -0.00420 0.01403 0.00985 2.84938 A27 1.87408 -0.00003 0.00050 -0.00333 -0.00282 1.87126 A28 1.84577 -0.00037 -0.00045 -0.00473 -0.00519 1.84059 A29 1.98748 0.00062 0.00041 0.00673 0.00714 1.99462 A30 1.87485 0.00022 0.00001 0.00074 0.00073 1.87558 A31 1.92584 -0.00034 0.00017 0.00163 0.00183 1.92766 A32 1.95002 -0.00011 -0.00064 -0.00159 -0.00225 1.94777 A33 2.15709 0.00027 -0.00055 -0.00169 -0.00232 2.15477 A34 2.68084 0.00025 -0.00331 0.01086 0.00757 2.68841 A35 1.01626 -0.00013 0.00145 0.00135 0.00279 1.01905 A36 1.92129 0.00014 0.00006 -0.00143 -0.00143 1.91987 A37 1.89642 0.00018 0.00058 0.00904 0.00977 1.90618 A38 1.94404 -0.00057 -0.00030 -0.00269 -0.00302 1.94102 A39 1.88037 -0.00025 -0.00034 0.00045 0.00008 1.88045 A40 1.92196 0.00025 -0.00008 -0.00002 -0.00007 1.92190 A41 1.89831 0.00025 0.00009 -0.00516 -0.00516 1.89315 A42 2.69774 -0.00105 0.00208 -0.00923 -0.00723 2.69051 A43 1.93004 0.00003 0.00018 -0.00148 -0.00130 1.92874 A44 1.93164 0.00006 0.00009 0.00063 0.00072 1.93236 A45 1.94730 0.00007 0.00003 -0.00035 -0.00032 1.94697 A46 1.88022 0.00002 -0.00004 0.00108 0.00104 1.88126 A47 1.88677 -0.00011 -0.00016 0.00001 -0.00014 1.88663 A48 1.88569 -0.00008 -0.00012 0.00018 0.00006 1.88575 A49 2.44372 0.00042 0.00013 0.00080 0.00096 2.44468 A50 1.66728 0.00046 -0.00021 0.00082 0.00063 1.66791 A51 2.15089 -0.00090 0.00029 -0.00169 -0.00144 2.14945 A52 1.94356 0.00118 -0.00021 0.01480 0.01470 1.95826 A53 1.14608 0.00014 0.00310 -0.00262 0.00044 1.14653 A54 1.96367 0.00049 -0.00127 0.00492 0.00364 1.96732 A55 1.71402 -0.00017 -0.00142 0.00217 0.00075 1.71477 A56 1.89163 -0.00095 -0.00001 -0.00734 -0.00734 1.88428 A57 2.03184 -0.00059 -0.00049 0.00188 0.00144 2.03327 A58 1.78151 0.00081 0.00040 0.00126 0.00160 1.78311 A59 2.08785 0.00111 0.00026 0.00596 0.00619 2.09405 A60 1.81230 0.00049 0.00022 0.00025 0.00049 1.81279 A61 1.81529 -0.00070 -0.00026 -0.00238 -0.00264 1.81265 A62 1.88563 -0.00016 0.00016 -0.00435 -0.00418 1.88145 A63 2.03630 0.00021 0.00021 0.00447 0.00467 2.04097 A64 1.77376 0.00031 -0.00028 0.00264 0.00235 1.77612 A65 2.10031 0.00003 0.00011 0.00047 0.00059 2.10090 A66 1.80597 0.00008 0.00004 -0.00065 -0.00061 1.80536 A67 1.81356 -0.00045 -0.00039 -0.00259 -0.00299 1.81057 A68 1.63652 -0.00055 0.00364 -0.00867 -0.00504 1.63149 D1 -3.06833 -0.00033 0.00134 -0.00151 -0.00016 -3.06849 D2 -0.98480 -0.00001 0.00169 -0.00085 0.00086 -0.98394 D3 1.11379 -0.00005 0.00124 0.00007 0.00131 1.11510 D4 1.17182 -0.00046 0.00127 -0.00080 0.00049 1.17231 D5 -3.02784 -0.00014 0.00163 -0.00014 0.00151 -3.02633 D6 -0.92925 -0.00018 0.00117 0.00078 0.00197 -0.92729 D7 -1.00114 -0.00010 0.00117 -0.00102 0.00012 -1.00103 D8 1.08238 0.00022 0.00152 -0.00036 0.00113 1.08352 D9 -3.10221 0.00018 0.00107 0.00056 0.00159 -3.10062 D10 1.20888 -0.00025 -0.00224 -0.00426 -0.00649 1.20239 D11 -2.98057 -0.00012 -0.00201 -0.00378 -0.00577 -2.98634 D12 -0.88728 -0.00028 -0.00228 -0.00466 -0.00694 -0.89421 D13 -3.02258 0.00015 -0.00159 -0.00622 -0.00783 -3.03041 D14 -0.92885 0.00029 -0.00136 -0.00574 -0.00712 -0.93596 D15 1.16445 0.00012 -0.00164 -0.00663 -0.00828 1.15617 D16 -0.86300 -0.00020 -0.00222 -0.00249 -0.00470 -0.86770 D17 1.23073 -0.00006 -0.00198 -0.00200 -0.00398 1.22675 D18 -2.95916 -0.00023 -0.00226 -0.00289 -0.00515 -2.96431 D19 -2.91863 -0.00003 0.00167 -0.00017 0.00151 -2.91712 D20 -0.79219 -0.00011 0.00278 -0.00871 -0.00586 -0.79805 D21 1.28744 0.00004 0.00235 -0.00465 -0.00230 1.28514 D22 1.30446 -0.00013 0.00147 -0.00008 0.00139 1.30585 D23 -2.85228 -0.00020 0.00258 -0.00862 -0.00598 -2.85826 D24 -0.77265 -0.00006 0.00215 -0.00456 -0.00241 -0.77507 D25 -0.79740 -0.00022 0.00205 -0.00310 -0.00102 -0.79842 D26 1.32905 -0.00029 0.00316 -0.01164 -0.00840 1.32065 D27 -2.87451 -0.00015 0.00272 -0.00759 -0.00483 -2.87934 D28 0.92107 0.00007 -0.00118 -0.00326 -0.00445 0.91662 D29 -1.07683 0.00000 -0.00120 -0.00037 -0.00159 -1.07843 D30 3.05855 0.00001 -0.00033 0.00079 0.00050 3.05906 D31 2.99518 0.00006 -0.00126 -0.00295 -0.00421 2.99096 D32 0.99728 0.00000 -0.00129 -0.00006 -0.00136 0.99592 D33 -1.15052 0.00001 -0.00041 0.00111 0.00074 -1.14978 D34 -1.19494 -0.00005 -0.00189 -0.00056 -0.00246 -1.19740 D35 3.09035 -0.00011 -0.00192 0.00232 0.00040 3.09074 D36 0.94255 -0.00010 -0.00104 0.00349 0.00249 0.94504 D37 0.51252 0.00023 0.00024 0.00577 0.00601 0.51853 D38 -1.57594 -0.00003 0.00003 0.00464 0.00467 -1.57128 D39 2.61725 -0.00041 -0.00001 0.00223 0.00222 2.61947 D40 0.02472 -0.00014 -0.00084 -0.00423 -0.00506 0.01966 D41 -1.52823 0.00023 -0.00103 -0.00341 -0.00445 -1.53268 D42 -0.23648 0.00014 0.00152 0.00381 0.00532 -0.23116 D43 1.90106 -0.00013 0.00208 -0.00361 -0.00150 1.89956 D44 -2.29837 0.00001 0.00159 0.00273 0.00435 -2.29402 D45 -0.79618 0.00016 -0.00273 0.00494 0.00221 -0.79396 D46 1.15374 0.00067 -0.00075 0.01093 0.01014 1.16388 D47 -0.33334 0.00031 -0.00125 0.00575 0.00450 -0.32884 D48 3.13211 0.00033 -0.00102 0.00426 0.00318 3.13529 D49 1.64503 -0.00003 -0.00153 -0.00093 -0.00246 1.64257 D50 -1.02151 0.00014 -0.00171 0.00376 0.00199 -1.01953 D51 -2.50859 -0.00022 -0.00221 -0.00143 -0.00365 -2.51225 D52 1.09666 -0.00002 -0.00251 0.01176 0.00922 1.10588 D53 -0.95867 0.00009 -0.00248 0.00670 0.00414 -0.95453 D54 -3.04943 0.00001 -0.00277 0.00891 0.00609 -3.04334 D55 -3.07772 0.00012 -0.00145 0.01333 0.01191 -3.06582 D56 1.15013 0.00023 -0.00141 0.00827 0.00683 1.15696 D57 -0.94064 0.00015 -0.00171 0.01048 0.00878 -0.93185 D58 -0.99315 0.00010 -0.00174 0.01432 0.01258 -0.98057 D59 -3.04848 0.00021 -0.00171 0.00926 0.00750 -3.04098 D60 1.14394 0.00013 -0.00201 0.01146 0.00945 1.15339 D61 0.78339 0.00011 0.00328 -0.01557 -0.01229 0.77110 D62 -2.59392 -0.00012 0.00454 -0.01621 -0.01166 -2.60558 D63 -2.90642 0.00035 -0.00025 -0.00196 -0.00224 -2.90865 D64 -0.00055 0.00012 0.00101 -0.00260 -0.00160 -0.00215 D65 -0.14923 -0.00043 0.00176 -0.00490 -0.00313 -0.15237 D66 1.78909 0.00019 0.00090 -0.00037 0.00053 1.78962 D67 -1.93772 -0.00075 -0.00026 -0.00163 -0.00189 -1.93961 D68 0.00061 -0.00013 -0.00112 0.00289 0.00178 0.00238 D69 -1.45957 0.00046 0.00610 0.02544 0.03151 -1.42806 D70 2.74247 0.00034 0.00590 0.02187 0.02770 2.77016 D71 0.65946 0.00004 0.00614 0.02452 0.03060 0.69006 D72 1.05386 -0.00001 -0.00022 0.00827 0.00811 1.06197 D73 3.13603 0.00007 -0.00010 0.00907 0.00903 -3.13812 D74 -1.04679 0.00006 -0.00016 0.00949 0.00938 -1.03740 D75 -3.09262 -0.00004 -0.00040 0.00460 0.00419 -3.08843 D76 -1.01045 0.00004 -0.00028 0.00540 0.00512 -1.00533 D77 1.08992 0.00002 -0.00034 0.00582 0.00547 1.09539 D78 -1.03578 -0.00005 -0.00081 0.00207 0.00120 -1.03458 D79 1.04639 0.00003 -0.00068 0.00287 0.00213 1.04852 D80 -3.13643 0.00002 -0.00075 0.00329 0.00248 -3.13395 D81 0.93520 -0.00019 -0.00597 -0.03077 -0.03674 0.89845 D82 -0.28697 0.00035 -0.00280 0.01209 0.00932 -0.27765 D83 2.12692 0.00037 -0.00294 0.01503 0.01214 2.13906 D84 -2.19280 -0.00022 -0.00321 0.01379 0.01061 -2.18220 D85 3.13625 0.00044 -0.00426 0.01252 0.00827 -3.13867 D86 -0.73304 0.00046 -0.00439 0.01545 0.01109 -0.72195 D87 1.23042 -0.00013 -0.00467 0.01421 0.00956 1.23997 D88 0.00086 -0.00019 -0.00159 0.00410 0.00251 0.00337 D89 -2.43028 -0.00028 -0.00217 0.00352 0.00134 -2.42894 D90 1.89445 -0.00002 -0.00162 0.00306 0.00144 1.89588 D91 2.96205 -0.00016 -0.00064 0.00399 0.00337 2.96542 D92 0.53091 -0.00026 -0.00122 0.00341 0.00220 0.53311 D93 -1.42755 0.00000 -0.00066 0.00295 0.00230 -1.42525 D94 0.06818 -0.00067 0.00200 -0.00369 -0.00158 0.06660 D95 -2.31842 0.00018 0.00251 -0.00448 -0.00189 -2.32031 D96 1.95296 0.00010 0.00254 -0.00487 -0.00227 1.95069 D97 1.16834 0.00026 0.00439 -0.00615 -0.00179 1.16655 D98 -2.71456 0.00044 0.00505 -0.00373 0.00129 -2.71327 D99 -0.70298 -0.00006 0.00463 -0.00728 -0.00268 -0.70566 D100 -0.00085 0.00019 0.00157 -0.00407 -0.00249 -0.00334 D101 2.39943 0.00037 0.00222 -0.00165 0.00059 2.40002 D102 -1.87218 -0.00013 0.00181 -0.00520 -0.00338 -1.87556 D103 -0.46169 -0.00039 0.00173 -0.00283 -0.00115 -0.46284 D104 1.49286 -0.00043 0.00182 -0.00681 -0.00504 1.48783 D105 -2.58296 -0.00057 0.00177 -0.00784 -0.00610 -2.58905 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.042419 0.001800 NO RMS Displacement 0.009785 0.001200 NO Predicted change in Energy=-1.338515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.511495 0.300298 -0.020059 2 6 0 -0.528509 -1.456193 0.382030 3 1 0 0.444749 -1.743514 0.783699 4 1 0 -1.296172 -1.651576 1.133462 5 1 0 -0.741416 -2.038677 -0.516196 6 6 0 -2.159121 0.801856 -0.568605 7 1 0 -2.852276 0.766658 0.273877 8 1 0 -2.120773 1.818866 -0.962307 9 1 0 -2.506149 0.126479 -1.352421 10 6 0 0.626286 0.557674 -1.398359 11 1 0 0.840721 1.618546 -1.526938 12 1 0 1.555058 0.016796 -1.229265 13 1 0 0.142350 0.176627 -2.300430 14 6 0 -0.087303 1.239688 1.473268 15 1 0 0.833338 0.813947 1.871428 16 1 0 -0.885840 1.024101 2.190205 17 6 0 0.074637 2.748191 1.244989 18 1 0 -0.875448 3.181366 0.918883 19 1 0 0.804705 2.914809 0.453267 20 6 0 0.564600 3.448992 2.510162 21 1 0 1.540736 3.057560 2.811584 22 1 0 0.673770 4.523441 2.339547 23 1 0 -0.130525 3.306965 3.343227 24 7 0 3.041859 0.951455 0.693960 25 8 0 3.107802 3.130682 -0.456903 26 8 0 2.589469 -1.006333 2.117104 27 16 0 3.945386 2.006164 -0.097839 28 16 0 3.607557 -0.429317 1.264044 29 8 0 5.277112 2.232945 0.420469 30 8 0 4.997316 -0.452522 1.665206 31 9 0 4.206273 1.232077 -1.534334 32 9 0 3.571213 -1.387919 -0.078883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802007 0.000000 3 H 2.395328 1.091386 0.000000 4 H 2.399196 1.091847 1.778086 0.000000 5 H 2.402045 1.091525 1.784331 1.782968 0.000000 6 C 1.807522 2.943023 3.884298 3.108221 3.175100 7 H 2.404817 3.217554 4.175075 3.001367 3.598590 8 H 2.404923 3.881825 4.724510 4.137171 4.120957 9 H 2.405005 3.069891 4.094836 3.287117 2.915726 10 C 1.805685 2.925577 3.176444 3.871272 3.064288 11 H 2.415977 3.869492 4.098692 4.726281 4.110965 12 H 2.411056 3.017818 2.895427 4.061460 3.163420 13 H 2.375479 3.211191 3.645578 4.147684 2.978608 14 C 1.814502 2.941639 3.107745 3.152180 3.890181 15 H 2.377001 3.037511 2.806200 3.340391 4.039562 16 H 2.355694 3.090152 3.377635 2.905912 4.089752 17 C 2.817105 4.334205 4.530473 4.609719 5.165445 18 H 3.051987 4.681403 5.100552 4.855963 5.415373 19 H 2.965145 4.570361 4.683879 5.072299 5.278956 20 C 4.180224 5.457534 5.473313 5.601212 6.401487 21 H 4.453352 5.527973 5.325769 5.748052 6.500306 22 H 4.980715 6.405730 6.461256 6.592886 7.295164 23 H 4.527348 5.622700 5.691174 5.552380 6.621498 24 N 3.682411 4.317592 3.743781 5.078134 4.971774 25 O 4.615324 5.913205 5.691110 6.692850 6.445329 26 O 3.986317 3.596477 2.630823 4.059814 4.369759 27 S 4.772820 5.677494 5.204964 6.509154 6.204988 28 S 4.375825 4.351950 3.458496 5.055445 4.967178 29 O 6.118591 6.878696 6.268644 7.668502 7.439541 30 O 5.809807 5.760959 4.813479 6.428722 6.340934 31 F 5.041683 5.772124 5.326958 6.760879 6.017812 32 F 4.418375 4.126115 3.262709 5.023019 4.383320 6 7 8 9 10 6 C 0.000000 7 H 1.091548 0.000000 8 H 1.091230 1.780559 0.000000 9 H 1.091298 1.781707 1.779011 0.000000 10 C 2.916609 3.865287 3.054027 3.162307 0.000000 11 H 3.253373 4.196054 3.021487 3.668549 1.089937 12 H 3.853300 4.716601 4.102495 4.064554 1.088008 13 H 2.947355 3.992866 3.099879 2.813500 1.092302 14 C 2.941661 3.050798 3.225286 3.882598 3.036543 15 H 3.861181 4.017233 4.215055 4.692333 3.286344 16 H 3.046583 2.757799 3.477792 3.997665 3.921973 17 C 3.473762 3.665563 3.248942 4.503374 3.477063 18 H 3.085855 3.186643 2.635548 4.141297 3.809012 19 H 3.780616 4.245025 3.429775 4.690101 3.002738 20 C 4.889253 4.885788 4.682582 5.948793 4.862105 21 H 5.495710 5.566574 5.402154 6.504418 4.980890 22 H 5.507523 5.550982 5.101610 6.563215 5.449908 23 H 5.068847 4.825142 4.971232 6.148837 5.532992 24 N 5.354124 5.911975 5.490755 5.970649 3.219915 25 O 5.759895 6.453308 5.414268 6.429902 3.696570 26 O 5.747320 6.012784 6.296896 6.267869 4.319570 27 S 6.239951 6.919737 6.130308 6.835897 3.847843 28 S 6.174865 6.643811 6.544061 6.673245 4.117101 29 O 7.637005 8.261866 7.537389 8.255876 5.267338 30 O 7.601182 8.064632 7.920241 8.108224 5.432479 31 F 6.452594 7.301325 6.379894 6.805295 3.645492 32 F 6.153996 6.784383 6.592618 6.391371 3.768149 11 12 13 14 15 11 H 0.000000 12 H 1.778901 0.000000 13 H 1.779085 1.780080 0.000000 14 C 3.163225 3.390649 3.927294 0.000000 15 H 3.492324 3.281863 4.276452 1.089665 0.000000 16 H 4.141440 4.320350 4.684142 1.094595 1.761067 17 C 3.089751 3.971662 4.380357 1.534248 2.170105 18 H 3.371896 4.531711 4.519773 2.167631 3.071151 19 H 2.367025 3.434010 3.939442 2.154556 2.534882 20 C 4.441278 5.171488 5.833392 2.526094 2.724641 21 H 4.624235 5.057164 6.032242 2.783211 2.533398 22 H 4.839007 5.815749 6.380171 3.480331 3.742318 23 H 5.245244 5.879973 6.459439 2.787876 3.051289 24 N 3.197250 2.604411 4.239562 3.237601 2.506572 25 O 2.927659 3.564245 4.573723 4.184509 3.995194 26 O 4.819455 3.648970 5.186752 3.553062 2.541214 27 S 3.439697 3.309286 4.760430 4.395275 3.870948 28 S 4.431557 3.260116 5.008024 4.059722 3.100146 29 O 4.883794 4.635366 6.164212 5.556248 4.885280 30 O 5.635280 4.521875 6.300221 5.362255 4.357199 31 F 3.387677 2.932390 4.268061 5.242187 4.811521 32 F 4.311761 2.713205 4.374949 4.764266 4.018443 16 17 18 19 20 16 H 0.000000 17 C 2.188250 0.000000 18 H 2.504029 1.093914 0.000000 19 H 3.074032 1.089763 1.763736 0.000000 20 C 2.843633 1.527039 2.162760 2.138649 0.000000 21 H 3.226351 2.167804 3.071741 2.474627 1.094037 22 H 3.834067 2.169914 2.493898 2.482517 1.093374 23 H 2.666727 2.181037 2.539317 3.062730 1.094243 24 N 4.203671 3.512307 4.513135 2.986227 3.958926 25 O 5.233932 3.498975 4.214456 2.485814 3.920800 26 O 4.025640 4.602327 5.565807 4.618343 4.909635 27 S 5.435103 4.163711 5.065103 3.315605 4.507010 28 S 4.812568 4.751678 5.766585 4.438076 5.084652 29 O 6.524971 5.292547 6.245151 4.524206 5.296542 30 O 6.088314 5.886758 6.946330 5.512323 5.965295 31 F 6.312294 5.205156 5.970083 4.284018 5.876602 32 F 5.552650 5.575490 6.453425 5.142978 6.256084 21 22 23 24 25 21 H 0.000000 22 H 1.767274 0.000000 23 H 1.771429 1.770333 0.000000 24 N 3.342660 4.590739 4.757212 0.000000 25 O 3.625472 3.960356 4.995881 2.465332 0.000000 26 O 4.254100 5.856431 5.244644 2.462302 4.899906 27 S 3.918229 4.793851 5.490544 1.598661 1.447416 28 S 4.338772 5.856076 5.679442 1.597355 3.985600 29 O 4.511976 5.488168 6.240078 2.591017 2.506316 30 O 5.057945 6.626311 6.576037 2.595820 4.573069 31 F 5.415208 6.190202 6.848619 2.529803 2.443808 32 F 5.678021 7.013427 6.888805 2.519955 4.558005 26 27 28 29 30 26 O 0.000000 27 S 3.977389 0.000000 28 S 1.448158 2.810769 0.000000 29 O 4.538163 1.446916 3.253717 0.000000 30 O 2.511702 3.203127 1.446686 2.973111 0.000000 31 F 4.577940 1.652510 3.309020 2.443295 3.701443 32 F 2.435526 3.414698 1.650361 4.033622 2.439382 31 32 31 F 0.000000 32 F 3.063662 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.570495 -0.474430 -0.416972 2 6 0 -2.605887 -2.237991 -0.048420 3 1 0 -1.628997 -2.547473 0.327119 4 1 0 -3.360697 -2.436615 0.715085 5 1 0 -2.846194 -2.799617 -0.952995 6 6 0 -4.221315 0.062075 -0.921044 7 1 0 -4.897319 0.020708 -0.065016 8 1 0 -4.175670 1.085897 -1.295862 9 1 0 -4.594741 -0.592663 -1.710222 10 6 0 -1.457735 -0.207076 -1.813678 11 1 0 -1.229900 0.852811 -1.926337 12 1 0 -0.533992 -0.764843 -1.674554 13 1 0 -1.965998 -0.563239 -2.712533 14 6 0 -2.101213 0.429252 1.084876 15 1 0 -1.179100 -0.017763 1.455356 16 1 0 -2.887909 0.211559 1.814161 17 6 0 -1.921113 1.939360 0.882256 18 1 0 -2.871054 2.392835 0.584564 19 1 0 -1.205158 2.110572 0.078715 20 6 0 -1.394438 2.608005 2.150080 21 1 0 -0.418331 2.196356 2.423352 22 1 0 -1.272498 3.683845 1.997873 23 1 0 -2.074231 2.460053 2.994686 24 7 0 1.006384 0.109988 0.234600 25 8 0 1.081602 2.310046 -0.875333 26 8 0 0.553856 -1.868291 1.629076 27 16 0 1.909247 1.166457 -0.555608 28 16 0 1.562707 -1.289872 0.766051 29 8 0 3.254722 1.363338 -0.061137 30 8 0 2.959967 -1.341474 1.137403 31 9 0 2.128508 0.416776 -2.011868 32 9 0 1.483969 -2.221438 -0.593976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4974911 0.2817845 0.2431791 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.4028302188 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1849.3317457620 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.3558698939 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000105 -0.001259 0.000464 Ang= -0.15 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2435. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 2438 751. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2438. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-12 for 2213 2122. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04257 SCF Done: E(RB3LYP) = -1931.62322069 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.14 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.001565938 -0.000048663 -0.000535920 2 6 -0.000559896 -0.000427186 0.001148272 3 1 0.000327678 -0.000106153 0.000123321 4 1 -0.000105123 -0.000047262 -0.000138595 5 1 -0.000023003 0.000149419 -0.000221635 6 6 0.000275482 -0.000051739 0.000621198 7 1 -0.000017059 -0.000120317 -0.000126067 8 1 0.000124078 0.000089352 -0.000042829 9 1 0.000183571 -0.000028034 -0.000173325 10 6 0.001236341 0.000457258 0.000172277 11 1 -0.000396094 0.000288885 -0.000105444 12 1 -0.000702133 -0.000175548 0.000369870 13 1 0.000239378 -0.000052313 -0.000097763 14 6 0.001372909 0.001270704 -0.000738735 15 1 0.000347400 -0.000954692 -0.000440526 16 1 -0.000285542 0.000226875 0.000037414 17 6 0.000289416 -0.001271573 0.000643133 18 1 0.000009551 -0.000096616 -0.000217860 19 1 -0.000130519 0.000851252 -0.001498462 20 6 0.000047504 -0.000178986 0.000055869 21 1 0.000060264 -0.000026032 0.000155367 22 1 -0.000068563 -0.000005089 0.000046068 23 1 0.000003971 0.000044457 0.000216624 24 7 0.001379532 -0.000390368 0.000577755 25 8 -0.000213622 -0.001410712 0.001604706 26 8 -0.000184805 0.000290680 -0.000358072 27 16 -0.002855739 0.000278813 -0.001740371 28 16 -0.002733891 0.001948255 0.000068014 29 8 0.001240913 -0.000248336 0.000536836 30 8 0.001641696 -0.000291560 0.000135878 31 9 0.000297502 0.000200521 0.000486767 32 9 0.000764740 -0.000165292 -0.000563764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855739 RMS 0.000754027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001617533 RMS 0.000337243 Search for a local minimum. Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 DE= -1.92D-04 DEPred=-1.34D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 6.6744D-01 3.1397D-01 Trust test= 1.44D+00 RLast= 1.05D-01 DXMaxT set to 3.97D-01 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00335 0.00375 0.00476 0.00538 Eigenvalues --- 0.00830 0.01004 0.01157 0.01437 0.02061 Eigenvalues --- 0.02121 0.02476 0.03037 0.03444 0.03625 Eigenvalues --- 0.03934 0.04098 0.04518 0.04604 0.04812 Eigenvalues --- 0.05285 0.05369 0.05484 0.05606 0.05666 Eigenvalues --- 0.06079 0.06136 0.06224 0.06337 0.06466 Eigenvalues --- 0.06772 0.06926 0.07384 0.07775 0.08446 Eigenvalues --- 0.09372 0.09538 0.10494 0.10942 0.11050 Eigenvalues --- 0.11552 0.11933 0.12498 0.13165 0.14067 Eigenvalues --- 0.14239 0.14482 0.15970 0.15997 0.16000 Eigenvalues --- 0.16006 0.16046 0.16158 0.16376 0.16541 Eigenvalues --- 0.17362 0.18592 0.18916 0.21043 0.22011 Eigenvalues --- 0.24455 0.24862 0.25102 0.25847 0.29012 Eigenvalues --- 0.29476 0.30396 0.32726 0.33241 0.34118 Eigenvalues --- 0.34218 0.34353 0.34555 0.34607 0.34660 Eigenvalues --- 0.34668 0.34698 0.34704 0.34714 0.34759 Eigenvalues --- 0.34952 0.36457 0.37930 0.42583 0.46815 Eigenvalues --- 0.55174 0.82300 0.92682 1.00806 1.12779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-5.54729868D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.91770 -0.91770 Iteration 1 RMS(Cart)= 0.02157395 RMS(Int)= 0.00026832 Iteration 2 RMS(Cart)= 0.00025119 RMS(Int)= 0.00005560 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00005560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40530 0.00052 0.00450 -0.00062 0.00386 3.40916 R2 3.41572 -0.00063 -0.00107 0.00002 -0.00105 3.41467 R3 3.41225 0.00034 0.00040 -0.00057 -0.00024 3.41201 R4 3.42891 -0.00034 0.00184 -0.00305 -0.00117 3.42775 R5 2.06242 0.00040 0.00314 -0.00215 0.00087 2.06329 R6 2.06329 0.00000 0.00000 -0.00038 -0.00038 2.06291 R7 2.06268 0.00010 0.00000 0.00004 0.00003 2.06272 R8 4.97153 0.00000 -0.00796 0.04052 0.03244 5.00397 R9 2.06273 -0.00008 -0.00009 -0.00009 -0.00019 2.06254 R10 2.06213 0.00010 0.00032 0.00006 0.00038 2.06251 R11 2.06225 0.00008 0.00003 0.00013 0.00016 2.06241 R12 2.05968 0.00021 0.00036 -0.00005 0.00031 2.05999 R13 2.05604 -0.00028 -0.00061 -0.00033 -0.00088 2.05516 R14 2.06415 0.00000 -0.00133 0.00007 -0.00127 2.06289 R15 5.12721 0.00009 0.01259 0.04831 0.06098 5.18819 R16 2.05917 0.00011 0.00049 -0.00016 0.00032 2.05948 R17 2.06848 0.00019 -0.00035 0.00026 -0.00009 2.06840 R18 2.89931 -0.00104 0.00151 -0.00306 -0.00150 2.89781 R19 4.73674 -0.00036 -0.01655 0.00390 -0.01272 4.72402 R20 4.80220 -0.00047 -0.01815 -0.00292 -0.02106 4.78114 R21 2.06720 0.00002 -0.00035 -0.00011 -0.00046 2.06674 R22 2.05935 0.00018 0.00135 -0.00038 0.00106 2.06042 R23 2.88569 0.00033 0.00124 0.00121 0.00245 2.88814 R24 4.69751 -0.00085 -0.03828 -0.02445 -0.06263 4.63488 R25 2.06743 0.00011 0.00012 -0.00008 0.00004 2.06747 R26 2.06618 -0.00001 0.00031 -0.00040 -0.00008 2.06609 R27 2.06782 0.00014 -0.00007 0.00020 0.00013 2.06795 R28 3.02103 -0.00115 0.00129 0.00126 0.00246 3.02349 R29 3.01856 -0.00148 -0.00134 -0.00040 -0.00175 3.01681 R30 2.73522 -0.00127 0.00032 0.00005 0.00039 2.73561 R31 2.73662 0.00002 0.00169 0.00021 0.00192 2.73854 R32 2.73428 0.00129 -0.00197 0.00013 -0.00184 2.73244 R33 3.12279 -0.00046 -0.00037 -0.00018 -0.00054 3.12225 R34 2.73384 0.00162 -0.00186 0.00027 -0.00159 2.73225 R35 3.11873 0.00040 0.00848 0.00232 0.01083 3.12956 A1 1.90666 -0.00019 0.00079 0.00054 0.00127 1.90793 A2 1.89147 0.00048 -0.00127 0.00247 0.00114 1.89261 A3 1.89991 -0.00006 -0.00216 -0.00272 -0.00480 1.89511 A4 1.87881 0.00012 -0.00027 0.00228 0.00209 1.88090 A5 1.89569 0.00033 0.00088 0.00281 0.00368 1.89936 A6 1.99008 -0.00067 0.00206 -0.00516 -0.00316 1.98691 A7 1.90743 -0.00023 -0.00099 -0.00063 -0.00165 1.90578 A8 1.91201 0.00011 0.00116 0.00020 0.00137 1.91338 A9 1.91600 -0.00021 -0.00271 -0.00078 -0.00348 1.91251 A10 1.90349 0.00030 0.00068 0.00148 0.00217 1.90566 A11 1.91380 0.00004 0.00077 -0.00061 0.00015 1.91395 A12 1.91103 0.00001 0.00112 0.00035 0.00146 1.91250 A13 2.56763 0.00006 -0.00114 -0.00229 -0.00353 2.56410 A14 1.91311 0.00017 -0.00029 0.00138 0.00108 1.91419 A15 1.91354 -0.00016 -0.00045 -0.00097 -0.00142 1.91211 A16 1.91358 -0.00024 -0.00171 0.00039 -0.00132 1.91225 A17 1.90798 0.00008 0.00091 0.00006 0.00097 1.90895 A18 1.90971 0.00006 0.00134 -0.00030 0.00104 1.91076 A19 1.90586 0.00009 0.00022 -0.00056 -0.00035 1.90551 A20 1.93131 -0.00026 -0.00103 -0.00153 -0.00257 1.92873 A21 1.92666 -0.00007 -0.00586 -0.00399 -0.00997 1.91670 A22 1.87705 0.00026 0.00114 0.00252 0.00369 1.88074 A23 1.91161 0.00032 -0.00168 0.00063 -0.00111 1.91050 A24 1.90634 -0.00008 0.00279 0.00124 0.00402 1.91037 A25 1.91042 -0.00018 0.00490 0.00123 0.00619 1.91661 A26 2.84938 0.00060 0.00904 0.01979 0.02885 2.87823 A27 1.87126 0.00003 -0.00259 -0.00459 -0.00725 1.86401 A28 1.84059 -0.00006 -0.00476 0.00086 -0.00392 1.83666 A29 1.99462 0.00011 0.00655 0.00132 0.00796 2.00258 A30 1.87558 0.00001 0.00067 0.00012 0.00086 1.87644 A31 1.92766 0.00006 0.00168 0.00342 0.00505 1.93272 A32 1.94777 -0.00015 -0.00207 -0.00145 -0.00354 1.94423 A33 2.15477 0.00026 -0.00213 0.00061 -0.00170 2.15307 A34 2.68841 0.00019 0.00695 0.01616 0.02313 2.71154 A35 1.01905 -0.00016 0.00256 -0.00028 0.00229 1.02134 A36 1.91987 0.00008 -0.00131 -0.00098 -0.00238 1.91749 A37 1.90618 0.00014 0.00896 0.00155 0.01070 1.91689 A38 1.94102 -0.00046 -0.00277 -0.00126 -0.00405 1.93696 A39 1.88045 -0.00027 0.00008 -0.00069 -0.00064 1.87981 A40 1.92190 0.00022 -0.00006 0.00147 0.00143 1.92333 A41 1.89315 0.00031 -0.00473 -0.00005 -0.00489 1.88826 A42 2.69051 -0.00118 -0.00663 -0.01881 -0.02550 2.66501 A43 1.92874 0.00011 -0.00119 -0.00011 -0.00131 1.92743 A44 1.93236 -0.00004 0.00066 -0.00065 0.00002 1.93238 A45 1.94697 0.00020 -0.00030 0.00136 0.00107 1.94804 A46 1.88126 -0.00002 0.00096 0.00015 0.00111 1.88237 A47 1.88663 -0.00016 -0.00013 -0.00030 -0.00043 1.88619 A48 1.88575 -0.00010 0.00006 -0.00049 -0.00044 1.88531 A49 2.44468 -0.00021 0.00088 -0.00298 -0.00217 2.44251 A50 1.66791 0.00020 0.00058 -0.00091 -0.00033 1.66758 A51 2.14945 0.00000 -0.00132 0.00373 0.00249 2.15195 A52 1.95826 0.00081 0.01349 0.00884 0.02254 1.98080 A53 1.14653 -0.00005 0.00041 -0.00953 -0.00908 1.13744 A54 1.96732 0.00033 0.00334 0.00867 0.01200 1.97931 A55 1.71477 -0.00013 0.00069 0.00152 0.00216 1.71692 A56 1.88428 -0.00019 -0.00674 -0.00217 -0.00895 1.87533 A57 2.03327 -0.00062 0.00132 -0.00075 0.00063 2.03391 A58 1.78311 0.00043 0.00147 0.00104 0.00248 1.78560 A59 2.09405 0.00048 0.00568 0.00077 0.00645 2.10050 A60 1.81279 0.00035 0.00045 0.00214 0.00262 1.81542 A61 1.81265 -0.00032 -0.00242 -0.00030 -0.00273 1.80992 A62 1.88145 0.00009 -0.00383 -0.00036 -0.00421 1.87724 A63 2.04097 -0.00002 0.00429 -0.00124 0.00311 2.04408 A64 1.77612 -0.00011 0.00216 0.00068 0.00275 1.77887 A65 2.10090 0.00006 0.00054 0.00032 0.00080 2.10170 A66 1.80536 0.00034 -0.00056 0.00355 0.00310 1.80846 A67 1.81057 -0.00038 -0.00275 -0.00225 -0.00499 1.80557 A68 1.63149 -0.00042 -0.00462 -0.01753 -0.02210 1.60939 D1 -3.06849 -0.00025 -0.00015 -0.00515 -0.00528 -3.07377 D2 -0.98394 0.00004 0.00079 -0.00360 -0.00280 -0.98675 D3 1.11510 -0.00002 0.00121 -0.00353 -0.00231 1.11279 D4 1.17231 -0.00056 0.00045 -0.00955 -0.00912 1.16318 D5 -3.02633 -0.00027 0.00138 -0.00800 -0.00664 -3.03298 D6 -0.92729 -0.00032 0.00180 -0.00793 -0.00615 -0.93344 D7 -1.00103 0.00000 0.00011 -0.00303 -0.00291 -1.00394 D8 1.08352 0.00029 0.00104 -0.00148 -0.00043 1.08309 D9 -3.10062 0.00023 0.00146 -0.00141 0.00006 -3.10057 D10 1.20239 -0.00026 -0.00596 -0.00492 -0.01084 1.19155 D11 -2.98634 -0.00016 -0.00530 -0.00460 -0.00986 -2.99620 D12 -0.89421 -0.00029 -0.00637 -0.00564 -0.01197 -0.90618 D13 -3.03041 0.00027 -0.00719 -0.00042 -0.00762 -3.03803 D14 -0.93596 0.00038 -0.00653 -0.00010 -0.00664 -0.94260 D15 1.15617 0.00024 -0.00760 -0.00114 -0.00875 1.14742 D16 -0.86770 -0.00026 -0.00431 -0.00359 -0.00793 -0.87563 D17 1.22675 -0.00016 -0.00365 -0.00327 -0.00695 1.21980 D18 -2.96431 -0.00030 -0.00472 -0.00431 -0.00906 -2.97337 D19 -2.91712 -0.00007 0.00139 -0.00534 -0.00400 -2.92113 D20 -0.79805 0.00011 -0.00538 -0.00824 -0.01365 -0.81170 D21 1.28514 0.00002 -0.00211 -0.00750 -0.00966 1.27549 D22 1.30585 -0.00017 0.00128 -0.00855 -0.00727 1.29859 D23 -2.85826 0.00002 -0.00549 -0.01144 -0.01692 -2.87518 D24 -0.77507 -0.00008 -0.00221 -0.01071 -0.01292 -0.78799 D25 -0.79842 -0.00024 -0.00094 -0.01044 -0.01138 -0.80981 D26 1.32065 -0.00006 -0.00770 -0.01333 -0.02103 1.29962 D27 -2.87934 -0.00016 -0.00443 -0.01260 -0.01704 -2.89638 D28 0.91662 0.00001 -0.00409 0.00075 -0.00320 0.91341 D29 -1.07843 0.00002 -0.00146 0.00224 0.00080 -1.07762 D30 3.05906 0.00019 0.00046 0.00263 0.00315 3.06221 D31 2.99096 -0.00007 -0.00387 0.00146 -0.00232 2.98865 D32 0.99592 -0.00006 -0.00124 0.00295 0.00169 0.99761 D33 -1.14978 0.00011 0.00068 0.00333 0.00403 -1.14575 D34 -1.19740 -0.00011 -0.00226 0.00301 0.00089 -1.19651 D35 3.09074 -0.00010 0.00036 0.00450 0.00490 3.09564 D36 0.94504 0.00006 0.00229 0.00488 0.00724 0.95228 D37 0.51853 0.00010 0.00552 0.00126 0.00676 0.52529 D38 -1.57128 -0.00007 0.00428 0.00050 0.00478 -1.56650 D39 2.61947 -0.00028 0.00204 -0.00046 0.00157 2.62104 D40 0.01966 -0.00012 -0.00464 0.00093 -0.00381 0.01585 D41 -1.53268 0.00021 -0.00408 0.00720 0.00319 -1.52949 D42 -0.23116 0.00010 0.00489 -0.00034 0.00450 -0.22666 D43 1.89956 -0.00006 -0.00138 -0.00444 -0.00583 1.89372 D44 -2.29402 -0.00007 0.00400 -0.00179 0.00222 -2.29180 D45 -0.79396 0.00002 0.00203 0.00909 0.01110 -0.78286 D46 1.16388 0.00038 0.00931 0.01345 0.02271 1.18659 D47 -0.32884 0.00012 0.00413 0.00476 0.00894 -0.31990 D48 3.13529 0.00032 0.00292 0.01233 0.01520 -3.13269 D49 1.64257 0.00007 -0.00226 0.00364 0.00143 1.64400 D50 -1.01953 0.00017 0.00182 0.01270 0.01447 -1.00506 D51 -2.51225 -0.00008 -0.00335 0.00402 0.00070 -2.51155 D52 1.10588 -0.00008 0.00846 0.01347 0.02191 1.12779 D53 -0.95453 0.00012 0.00380 0.01396 0.01767 -0.93686 D54 -3.04334 -0.00006 0.00559 0.01381 0.01937 -3.02397 D55 -3.06582 0.00009 0.01093 0.01099 0.02190 -3.04391 D56 1.15696 0.00029 0.00627 0.01147 0.01766 1.17462 D57 -0.93185 0.00011 0.00806 0.01132 0.01937 -0.91249 D58 -0.98057 0.00004 0.01154 0.01248 0.02403 -0.95654 D59 -3.04098 0.00024 0.00689 0.01297 0.01979 -3.02119 D60 1.15339 0.00006 0.00868 0.01281 0.02149 1.17489 D61 0.77110 -0.00010 -0.01128 -0.02343 -0.03475 0.73635 D62 -2.60558 -0.00014 -0.01070 -0.02357 -0.03427 -2.63985 D63 -2.90865 0.00006 -0.00205 -0.00414 -0.00624 -2.91489 D64 -0.00215 0.00002 -0.00147 -0.00427 -0.00575 -0.00790 D65 -0.15237 -0.00019 -0.00288 -0.00636 -0.00929 -0.16166 D66 1.78962 0.00023 0.00049 0.00270 0.00318 1.79281 D67 -1.93961 -0.00045 -0.00174 -0.00432 -0.00610 -1.94571 D68 0.00238 -0.00002 0.00163 0.00474 0.00637 0.00875 D69 -1.42806 0.00025 0.02891 -0.02208 0.00678 -1.42128 D70 2.77016 0.00023 0.02542 -0.02137 0.00393 2.77410 D71 0.69006 -0.00004 0.02808 -0.02271 0.00528 0.69534 D72 1.06197 0.00004 0.00744 0.00225 0.00976 1.07173 D73 -3.13812 0.00007 0.00829 0.00195 0.01032 -3.12781 D74 -1.03740 0.00004 0.00861 0.00180 0.01049 -1.02692 D75 -3.08843 -0.00001 0.00385 0.00116 0.00500 -3.08343 D76 -1.00533 0.00001 0.00470 0.00086 0.00555 -0.99978 D77 1.09539 -0.00002 0.00502 0.00071 0.00572 1.10111 D78 -1.03458 -0.00004 0.00111 0.00113 0.00217 -1.03241 D79 1.04852 -0.00002 0.00196 0.00084 0.00272 1.05124 D80 -3.13395 -0.00004 0.00228 0.00069 0.00289 -3.13106 D81 0.89845 0.00009 -0.03372 0.02085 -0.01291 0.88554 D82 -0.27765 0.00026 0.00856 0.01669 0.02528 -0.25237 D83 2.13906 0.00013 0.01114 0.01466 0.02584 2.16490 D84 -2.18220 -0.00025 0.00974 0.01463 0.02440 -2.15779 D85 -3.13867 0.00030 0.00759 0.01758 0.02518 -3.11349 D86 -0.72195 0.00017 0.01017 0.01555 0.02574 -0.69621 D87 1.23997 -0.00021 0.00877 0.01552 0.02430 1.26427 D88 0.00337 -0.00003 0.00230 0.00670 0.00897 0.01234 D89 -2.42894 -0.00021 0.00123 0.00796 0.00920 -2.41974 D90 1.89588 0.00032 0.00132 0.01077 0.01211 1.90800 D91 2.96542 -0.00011 0.00309 0.00551 0.00857 2.97399 D92 0.53311 -0.00028 0.00202 0.00677 0.00880 0.54191 D93 -1.42525 0.00025 0.00211 0.00957 0.01171 -1.41353 D94 0.06660 -0.00056 -0.00145 -0.01274 -0.01410 0.05250 D95 -2.32031 0.00012 -0.00174 -0.00981 -0.01147 -2.33178 D96 1.95069 0.00000 -0.00208 -0.01147 -0.01351 1.93717 D97 1.16655 -0.00008 -0.00164 -0.01656 -0.01821 1.14834 D98 -2.71327 0.00007 0.00119 -0.01864 -0.01745 -2.73072 D99 -0.70566 -0.00013 -0.00246 -0.01865 -0.02105 -0.72671 D100 -0.00334 0.00003 -0.00228 -0.00665 -0.00892 -0.01226 D101 2.40002 0.00018 0.00054 -0.00873 -0.00815 2.39187 D102 -1.87556 -0.00002 -0.00310 -0.00874 -0.01175 -1.88731 D103 -0.46284 -0.00041 -0.00105 -0.00937 -0.01027 -0.47310 D104 1.48783 -0.00024 -0.00462 -0.00839 -0.01286 1.47496 D105 -2.58905 -0.00019 -0.00559 -0.00739 -0.01285 -2.60191 Item Value Threshold Converged? Maximum Force 0.001618 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.103055 0.001800 NO RMS Displacement 0.021625 0.001200 NO Predicted change in Energy=-1.434813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.520108 0.299472 -0.028517 2 6 0 -0.545165 -1.456272 0.385407 3 1 0 0.428811 -1.744587 0.785865 4 1 0 -1.312712 -1.644577 1.138471 5 1 0 -0.761187 -2.040377 -0.511042 6 6 0 -2.163282 0.806167 -0.583818 7 1 0 -2.861803 0.769619 0.254032 8 1 0 -2.119098 1.824424 -0.974237 9 1 0 -2.505757 0.134265 -1.372724 10 6 0 0.625939 0.546168 -1.401748 11 1 0 0.838928 1.606847 -1.535590 12 1 0 1.553295 0.011891 -1.208599 13 1 0 0.153698 0.153431 -2.304193 14 6 0 -0.090711 1.238798 1.462611 15 1 0 0.825867 0.801062 1.857585 16 1 0 -0.891947 1.025928 2.177275 17 6 0 0.078127 2.747228 1.244404 18 1 0 -0.876332 3.188310 0.943449 19 1 0 0.794161 2.927012 0.442042 20 6 0 0.598549 3.428304 2.509752 21 1 0 1.581123 3.030832 2.780921 22 1 0 0.704057 4.505301 2.353815 23 1 0 -0.075991 3.273450 3.357415 24 7 0 3.034356 0.955142 0.696531 25 8 0 3.073864 3.135765 -0.438288 26 8 0 2.587172 -0.995533 2.124614 27 16 0 3.927816 2.016897 -0.099887 28 16 0 3.612847 -0.412209 1.283290 29 8 0 5.264000 2.243830 0.403962 30 8 0 4.995560 -0.415329 1.705863 31 9 0 4.178389 1.253728 -1.543710 32 9 0 3.617445 -1.384857 -0.057076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804050 0.000000 3 H 2.396214 1.091844 0.000000 4 H 2.401959 1.091647 1.779673 0.000000 5 H 2.401217 1.091542 1.784813 1.783740 0.000000 6 C 1.806965 2.945561 3.886043 3.113824 3.173953 7 H 2.405080 3.215379 4.175191 3.001709 3.590822 8 H 2.403464 3.884439 4.725214 4.140986 4.122519 9 H 2.403537 3.076484 4.098937 3.300566 2.918062 10 C 1.805560 2.928340 3.173652 3.874331 3.067196 11 H 2.414017 3.871517 4.097494 4.727782 4.112459 12 H 2.402977 3.016603 2.885752 4.057908 3.170996 13 H 2.377824 3.211465 3.636842 4.151522 2.977449 14 C 1.813885 2.937737 3.102979 3.148366 3.885593 15 H 2.370785 3.023672 2.790442 3.327431 4.025284 16 H 2.351919 3.080968 3.369893 2.896162 4.079996 17 C 2.823070 4.335410 4.528757 4.607995 5.167901 18 H 3.068713 4.689693 5.105066 4.856466 5.428441 19 H 2.975348 4.583686 4.698461 5.081669 5.291732 20 C 4.181363 5.447936 5.455218 5.591732 6.393790 21 H 4.446171 5.513047 5.302141 5.738586 6.483872 22 H 4.986289 6.401213 6.449444 6.585242 7.293849 23 H 4.528391 5.605642 5.661130 5.535358 6.608420 24 N 3.686436 4.327203 3.753049 5.084374 4.983725 25 O 4.596640 5.904460 5.684425 6.676817 6.442465 26 O 3.996022 3.612292 2.647989 4.074657 4.387469 27 S 4.768509 5.683835 5.213095 6.511764 6.214280 28 S 4.394160 4.380106 3.487226 5.079453 5.000274 29 O 6.117473 6.887488 6.279520 7.675439 7.449466 30 O 5.825942 5.790233 4.844431 6.451921 6.379309 31 F 5.028150 5.777331 5.336305 6.763613 6.026355 32 F 4.467340 4.186671 3.317731 5.079689 4.450642 6 7 8 9 10 6 C 0.000000 7 H 1.091449 0.000000 8 H 1.091433 1.781255 0.000000 9 H 1.091382 1.782353 1.779027 0.000000 10 C 2.918281 3.867284 3.058093 3.158801 0.000000 11 H 3.249650 4.195130 3.018672 3.658134 1.090100 12 H 3.851516 4.712381 4.102033 4.064212 1.087542 13 H 2.958742 4.002181 3.118750 2.817926 1.091632 14 C 2.944587 3.059370 3.224212 3.884787 3.032800 15 H 3.859467 4.021353 4.211806 4.688202 3.275392 16 H 3.047659 2.764939 3.474986 4.000243 3.917085 17 C 3.483393 3.678990 3.256031 4.511474 3.485238 18 H 3.108599 3.204288 2.661236 4.164959 3.838969 19 H 3.781116 4.249208 3.421787 4.688526 3.016004 20 C 4.906475 4.912323 4.700662 5.963308 4.858734 21 H 5.503741 5.589083 5.408167 6.507339 4.957888 22 H 5.525840 5.574923 5.121839 6.579966 5.457572 23 H 5.096822 4.864248 5.003717 6.175149 5.529955 24 N 5.355085 5.915651 5.486822 5.970638 3.220328 25 O 5.733751 6.427293 5.382723 6.404244 3.691423 26 O 5.757477 6.025460 6.301112 6.280584 4.319549 27 S 6.229088 6.912301 6.112832 6.823144 3.841911 28 S 6.191462 6.661621 6.553942 6.692561 4.129109 29 O 7.629358 8.259810 7.522332 8.244756 5.258732 30 O 7.614704 8.077752 7.925768 8.127085 5.447505 31 F 6.429502 7.282208 6.348885 6.779399 3.625010 32 F 6.204422 6.835146 6.636912 6.444554 3.806063 11 12 13 14 15 11 H 0.000000 12 H 1.777957 0.000000 13 H 1.781210 1.783040 0.000000 14 C 3.160522 3.368000 3.927668 0.000000 15 H 3.487563 3.248604 4.265165 1.089832 0.000000 16 H 4.137483 4.297863 4.683821 1.094549 1.761719 17 C 3.099621 3.959219 4.396139 1.533454 2.173170 18 H 3.404229 4.541370 4.562744 2.165023 3.071169 19 H 2.378206 3.434943 3.955344 2.162089 2.554297 20 C 4.443003 5.139023 5.839243 2.522999 2.716505 21 H 4.605524 5.003104 6.014596 2.782868 2.528801 22 H 4.852493 5.796786 6.398336 3.477922 3.739313 23 H 5.249394 5.843015 6.468468 2.780343 3.029115 24 N 3.197966 2.590904 4.236187 3.230076 2.499842 25 O 2.921745 3.558665 4.572010 4.150474 3.971820 26 O 4.819318 3.632370 5.182301 3.549865 2.530070 27 S 3.430832 3.299643 4.751362 4.381256 3.864200 28 S 4.440416 3.260541 5.015546 4.058858 3.093396 29 O 4.873281 4.620740 6.149720 5.550114 4.887906 30 O 5.645689 4.530540 6.312501 5.354014 4.346144 31 F 3.358088 2.923282 4.241123 5.221437 4.797199 32 F 4.342402 2.745474 4.406065 4.789931 4.029526 16 17 18 19 20 16 H 0.000000 17 C 2.184987 0.000000 18 H 2.489672 1.093672 0.000000 19 H 3.077031 1.090326 1.763585 0.000000 20 C 2.846671 1.528335 2.164758 2.136582 0.000000 21 H 3.240387 2.168020 3.072488 2.469907 1.094060 22 H 3.832027 2.171036 2.494238 2.480724 1.093329 23 H 2.666435 2.182998 2.544607 3.062121 1.094311 24 N 4.196841 3.500147 4.510154 2.995248 3.916307 25 O 5.198100 3.457868 4.185213 2.452673 3.860531 26 O 4.024096 4.591115 5.558377 4.629503 4.865521 27 S 5.421957 4.142536 5.053771 3.307838 4.459406 28 S 4.812548 4.741076 5.764716 4.450066 5.033859 29 O 6.521013 5.277597 6.235925 4.521908 5.253928 30 O 6.079654 5.864798 6.931566 5.515455 5.895206 31 F 6.293325 5.178442 5.956406 4.265687 5.828772 32 F 5.580218 5.594171 6.489140 5.178057 6.234490 21 22 23 24 25 21 H 0.000000 22 H 1.767971 0.000000 23 H 1.771224 1.770069 0.000000 24 N 3.281015 4.558565 4.704159 0.000000 25 O 3.550013 3.909917 4.934360 2.458555 0.000000 26 O 4.201725 5.818748 5.180391 2.458562 4.885996 27 S 3.851505 4.754517 5.437126 1.599962 1.447623 28 S 4.269113 5.812829 5.611916 1.596429 3.980257 29 O 4.453413 5.450620 6.188578 2.591838 2.510305 30 O 4.968919 6.561207 6.485009 2.596779 4.571714 31 F 5.348488 6.150968 6.797062 2.533110 2.446220 32 F 5.630199 6.999584 6.855658 2.526561 4.569116 26 27 28 29 30 26 O 0.000000 27 S 3.977496 0.000000 28 S 1.449174 2.812995 0.000000 29 O 4.540873 1.445942 3.248702 0.000000 30 O 2.512434 3.211937 1.445846 2.972900 0.000000 31 F 4.587783 1.652222 3.329732 2.439729 3.743427 32 F 2.443932 3.416152 1.656094 4.011367 2.438675 31 32 31 F 0.000000 32 F 3.080077 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.581128 -0.465674 -0.415806 2 6 0 -2.629138 -2.232304 -0.053440 3 1 0 -1.650360 -2.550729 0.310870 4 1 0 -3.379261 -2.428787 0.714936 5 1 0 -2.881064 -2.785013 -0.960364 6 6 0 -4.228703 0.088186 -0.909623 7 1 0 -4.904545 0.039520 -0.053976 8 1 0 -4.175352 1.116728 -1.270846 9 1 0 -4.605775 -0.553135 -1.708146 10 6 0 -1.468601 -0.199256 -1.812714 11 1 0 -1.238667 0.860797 -1.921048 12 1 0 -0.546916 -0.756376 -1.661508 13 1 0 -1.973022 -0.555739 -2.712791 14 6 0 -2.092680 0.420138 1.089829 15 1 0 -1.174340 -0.046374 1.445849 16 1 0 -2.878007 0.200892 1.820055 17 6 0 -1.900433 1.931027 0.911676 18 1 0 -2.853987 2.398762 0.650757 19 1 0 -1.203315 2.121442 0.095233 20 6 0 -1.332259 2.563842 2.181531 21 1 0 -0.350572 2.140059 2.413190 22 1 0 -1.210034 3.642880 2.054613 23 1 0 -1.986177 2.396200 3.042812 24 7 0 1.004039 0.101204 0.228435 25 8 0 1.055012 2.313875 -0.842069 26 8 0 0.558166 -1.882858 1.610181 27 16 0 1.895891 1.169535 -0.560961 28 16 0 1.571571 -1.293781 0.758065 29 8 0 3.249583 1.356139 -0.088258 30 8 0 2.965036 -1.335510 1.141453 31 9 0 2.091769 0.445614 -2.033173 32 9 0 1.520359 -2.225558 -0.610078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4975531 0.2816598 0.2436985 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.3628707450 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1849.2917333854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.3157475879 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004237 -0.002957 0.000445 Ang= -0.59 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17598252. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 2290 871. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-13 for 2198 2106. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04250 SCF Done: E(RB3LYP) = -1931.62340799 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.07 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.001447243 -0.000418836 -0.000221321 2 6 -0.000225686 0.000407447 0.000392476 3 1 0.000088719 -0.000068822 0.000128582 4 1 -0.000123669 -0.000022252 -0.000099770 5 1 -0.000089784 -0.000092627 -0.000068471 6 6 0.000458872 -0.000098887 0.000543669 7 1 -0.000044200 -0.000110796 -0.000125917 8 1 0.000011156 0.000021307 -0.000026701 9 1 0.000085232 0.000004949 -0.000118838 10 6 0.001110839 0.000735165 0.001352568 11 1 -0.000530138 0.000186117 -0.000294499 12 1 -0.000274622 -0.000478361 -0.000353630 13 1 0.000311745 -0.000179773 -0.000356735 14 6 0.001087764 0.000693952 -0.001051811 15 1 0.000321634 -0.000414758 -0.000187331 16 1 -0.000090960 0.000206365 0.000345152 17 6 0.000730096 -0.000473859 0.001024346 18 1 -0.000096653 0.000160454 -0.000141922 19 1 -0.000683485 -0.000162596 -0.001380565 20 6 -0.000178995 -0.000329505 -0.000323371 21 1 0.000012235 0.000098671 0.000097096 22 1 0.000034449 0.000005797 0.000101453 23 1 -0.000023213 0.000047736 0.000111983 24 7 0.002269935 -0.000428790 -0.000055062 25 8 0.001017584 -0.000951111 0.000913449 26 8 0.000761974 0.000145722 -0.001159756 27 16 -0.004923850 -0.000439406 -0.001158509 28 16 -0.004310895 0.000350420 -0.001214001 29 8 0.002121531 0.000376058 0.000906806 30 8 0.002498206 0.000001393 0.000744332 31 9 -0.000013692 0.000189639 0.000645815 32 9 0.000135113 0.001039186 0.001030484 ------------------------------------------------------------------- Cartesian Forces: Max 0.004923850 RMS 0.000950469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002603125 RMS 0.000402624 Search for a local minimum. Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 DE= -1.87D-04 DEPred=-1.43D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 6.6744D-01 5.3136D-01 Trust test= 1.31D+00 RLast= 1.77D-01 DXMaxT set to 5.31D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00223 0.00322 0.00375 0.00476 0.00571 Eigenvalues --- 0.00751 0.00978 0.01101 0.01314 0.02024 Eigenvalues --- 0.02147 0.02513 0.03032 0.03464 0.03606 Eigenvalues --- 0.03914 0.04098 0.04528 0.04618 0.04760 Eigenvalues --- 0.05269 0.05377 0.05481 0.05611 0.05697 Eigenvalues --- 0.06111 0.06137 0.06257 0.06340 0.06487 Eigenvalues --- 0.06841 0.06972 0.07444 0.07589 0.08473 Eigenvalues --- 0.09280 0.09534 0.10487 0.10889 0.11000 Eigenvalues --- 0.11549 0.11972 0.12439 0.13066 0.14062 Eigenvalues --- 0.14226 0.14388 0.15992 0.15997 0.16004 Eigenvalues --- 0.16021 0.16047 0.16147 0.16358 0.16648 Eigenvalues --- 0.17456 0.18612 0.18985 0.20891 0.22757 Eigenvalues --- 0.24712 0.24884 0.25335 0.26024 0.29055 Eigenvalues --- 0.29582 0.30402 0.32805 0.33260 0.34118 Eigenvalues --- 0.34217 0.34354 0.34553 0.34615 0.34666 Eigenvalues --- 0.34670 0.34698 0.34704 0.34714 0.34764 Eigenvalues --- 0.34990 0.36681 0.40104 0.42777 0.46730 Eigenvalues --- 0.55289 0.83732 0.92542 1.00832 1.18337 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.62241332D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.61536 -0.85938 0.24402 Iteration 1 RMS(Cart)= 0.02063636 RMS(Int)= 0.00018929 Iteration 2 RMS(Cart)= 0.00023408 RMS(Int)= 0.00006364 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40916 -0.00016 0.00118 -0.00081 0.00036 3.40952 R2 3.41467 -0.00059 -0.00036 -0.00164 -0.00200 3.41267 R3 3.41201 0.00017 -0.00025 -0.00011 -0.00041 3.41160 R4 3.42775 -0.00037 -0.00121 0.00024 -0.00095 3.42680 R5 2.06329 0.00023 -0.00030 0.00066 0.00028 2.06357 R6 2.06291 0.00003 -0.00023 0.00002 -0.00021 2.06270 R7 2.06272 0.00012 0.00002 0.00022 0.00024 2.06295 R8 5.00397 0.00002 0.02208 0.00890 0.03089 5.03487 R9 2.06254 -0.00006 -0.00009 -0.00007 -0.00016 2.06238 R10 2.06251 0.00003 0.00015 0.00010 0.00025 2.06276 R11 2.06241 0.00005 0.00009 0.00003 0.00012 2.06254 R12 2.05999 0.00011 0.00010 -0.00005 0.00005 2.06004 R13 2.05516 -0.00015 -0.00038 0.00001 -0.00030 2.05486 R14 2.06289 0.00023 -0.00042 0.00015 -0.00028 2.06261 R15 5.18819 -0.00009 0.03418 0.01799 0.05226 5.24045 R16 2.05948 0.00002 0.00006 0.00030 0.00032 2.05981 R17 2.06840 0.00025 0.00004 0.00026 0.00030 2.06870 R18 2.89781 -0.00062 -0.00132 0.00060 -0.00077 2.89704 R19 4.72402 -0.00047 -0.00342 -0.00701 -0.01039 4.71362 R20 4.78114 -0.00027 -0.00813 -0.00415 -0.01230 4.76883 R21 2.06674 0.00018 -0.00019 0.00036 0.00017 2.06691 R22 2.06042 0.00011 0.00029 -0.00008 0.00018 2.06060 R23 2.88814 -0.00012 0.00118 -0.00071 0.00047 2.88860 R24 4.63488 -0.00028 -0.02836 -0.01870 -0.04707 4.58781 R25 2.06747 0.00001 -0.00001 -0.00017 -0.00017 2.06730 R26 2.06609 0.00000 -0.00014 0.00013 0.00000 2.06609 R27 2.06795 0.00009 0.00010 -0.00005 0.00005 2.06800 R28 3.02349 -0.00192 0.00117 -0.00188 -0.00067 3.02282 R29 3.01681 -0.00150 -0.00072 -0.00230 -0.00303 3.01379 R30 2.73561 -0.00152 0.00016 -0.00066 -0.00046 2.73515 R31 2.73854 -0.00107 0.00073 -0.00075 0.00000 2.73854 R32 2.73244 0.00233 -0.00061 0.00105 0.00044 2.73287 R33 3.12225 -0.00064 -0.00024 -0.00124 -0.00148 3.12077 R34 2.73225 0.00260 -0.00048 0.00114 0.00066 2.73292 R35 3.12956 -0.00136 0.00441 -0.00082 0.00364 3.13320 A1 1.90793 -0.00030 0.00057 -0.00052 -0.00001 1.90792 A2 1.89261 0.00037 0.00104 0.00032 0.00130 1.89392 A3 1.89511 0.00010 -0.00238 -0.00027 -0.00258 1.89254 A4 1.88090 0.00024 0.00135 0.00159 0.00303 1.88393 A5 1.89936 0.00030 0.00203 0.00181 0.00387 1.90323 A6 1.98691 -0.00071 -0.00249 -0.00288 -0.00547 1.98144 A7 1.90578 -0.00012 -0.00075 -0.00019 -0.00097 1.90481 A8 1.91338 -0.00001 0.00053 -0.00066 -0.00011 1.91327 A9 1.91251 0.00005 -0.00142 0.00086 -0.00056 1.91195 A10 1.90566 0.00022 0.00116 0.00069 0.00186 1.90752 A11 1.91395 -0.00006 -0.00011 -0.00001 -0.00011 1.91383 A12 1.91250 -0.00008 0.00060 -0.00069 -0.00009 1.91240 A13 2.56410 0.00004 -0.00187 -0.00118 -0.00315 2.56095 A14 1.91419 0.00014 0.00074 0.00020 0.00094 1.91514 A15 1.91211 -0.00001 -0.00075 0.00057 -0.00018 1.91193 A16 1.91225 -0.00012 -0.00036 -0.00062 -0.00098 1.91127 A17 1.90895 0.00000 0.00035 0.00025 0.00061 1.90956 A18 1.91076 -0.00001 0.00028 0.00004 0.00033 1.91109 A19 1.90551 0.00000 -0.00027 -0.00045 -0.00072 1.90479 A20 1.92873 -0.00022 -0.00131 -0.00064 -0.00193 1.92680 A21 1.91670 0.00011 -0.00457 -0.00112 -0.00581 1.91089 A22 1.88074 0.00032 0.00197 0.00193 0.00393 1.88467 A23 1.91050 0.00031 -0.00024 0.00163 0.00137 1.91187 A24 1.91037 -0.00017 0.00173 -0.00091 0.00081 1.91118 A25 1.91661 -0.00037 0.00251 -0.00091 0.00167 1.91828 A26 2.87823 -0.00011 0.01535 0.00841 0.02373 2.90196 A27 1.86401 0.00007 -0.00377 -0.00290 -0.00669 1.85732 A28 1.83666 0.00010 -0.00115 0.00139 0.00020 1.83687 A29 2.00258 -0.00009 0.00315 0.00298 0.00619 2.00877 A30 1.87644 -0.00016 0.00035 -0.00197 -0.00154 1.87490 A31 1.93272 0.00016 0.00266 0.00113 0.00365 1.93637 A32 1.94423 -0.00009 -0.00163 -0.00100 -0.00257 1.94167 A33 2.15307 0.00038 -0.00048 0.00119 0.00053 2.15360 A34 2.71154 0.00005 0.01239 0.00711 0.01947 2.73101 A35 1.02134 -0.00028 0.00073 0.00098 0.00169 1.02303 A36 1.91749 0.00011 -0.00111 0.00138 0.00033 1.91782 A37 1.91689 -0.00001 0.00420 0.00102 0.00498 1.92187 A38 1.93696 -0.00021 -0.00176 -0.00083 -0.00252 1.93445 A39 1.87981 -0.00020 -0.00041 0.00026 -0.00012 1.87970 A40 1.92333 0.00002 0.00090 -0.00084 0.00000 1.92333 A41 1.88826 0.00029 -0.00175 -0.00099 -0.00261 1.88565 A42 2.66501 -0.00127 -0.01393 -0.01389 -0.02772 2.63729 A43 1.92743 0.00015 -0.00049 0.00003 -0.00046 1.92698 A44 1.93238 0.00010 -0.00017 0.00143 0.00127 1.93364 A45 1.94804 0.00007 0.00074 -0.00057 0.00017 1.94821 A46 1.88237 -0.00014 0.00043 -0.00065 -0.00022 1.88215 A47 1.88619 -0.00010 -0.00023 0.00006 -0.00017 1.88602 A48 1.88531 -0.00010 -0.00029 -0.00035 -0.00063 1.88468 A49 2.44251 -0.00061 -0.00157 -0.00133 -0.00299 2.43952 A50 1.66758 0.00007 -0.00036 -0.00011 -0.00048 1.66710 A51 2.15195 0.00054 0.00189 0.00151 0.00351 2.15546 A52 1.98080 0.00024 0.01028 0.00171 0.01188 1.99268 A53 1.13744 -0.00005 -0.00570 -0.00269 -0.00831 1.12913 A54 1.97931 0.00034 0.00649 0.00870 0.01518 1.99450 A55 1.71692 -0.00012 0.00115 -0.00159 -0.00045 1.71648 A56 1.87533 0.00069 -0.00372 0.00114 -0.00261 1.87272 A57 2.03391 -0.00044 0.00004 0.00083 0.00080 2.03471 A58 1.78560 -0.00010 0.00114 -0.00156 -0.00032 1.78528 A59 2.10050 -0.00020 0.00246 0.00039 0.00290 2.10340 A60 1.81542 0.00000 0.00149 -0.00096 0.00050 1.81592 A61 1.80992 0.00004 -0.00104 -0.00066 -0.00171 1.80822 A62 1.87724 0.00033 -0.00157 0.00067 -0.00094 1.87630 A63 2.04408 -0.00010 0.00077 0.00008 0.00093 2.04501 A64 1.77887 -0.00024 0.00112 0.00147 0.00249 1.78135 A65 2.10170 -0.00010 0.00035 -0.00121 -0.00092 2.10078 A66 1.80846 0.00011 0.00206 -0.00085 0.00132 1.80978 A67 1.80557 -0.00005 -0.00234 0.00015 -0.00217 1.80340 A68 1.60939 0.00007 -0.01237 -0.00465 -0.01698 1.59241 D1 -3.07377 -0.00015 -0.00321 -0.00264 -0.00584 -3.07962 D2 -0.98675 0.00004 -0.00193 -0.00230 -0.00424 -0.99098 D3 1.11279 -0.00003 -0.00175 -0.00303 -0.00477 1.10802 D4 1.16318 -0.00048 -0.00573 -0.00442 -0.01020 1.15298 D5 -3.03298 -0.00029 -0.00446 -0.00409 -0.00860 -3.04157 D6 -0.93344 -0.00036 -0.00427 -0.00482 -0.00913 -0.94257 D7 -1.00394 0.00010 -0.00182 -0.00091 -0.00269 -1.00663 D8 1.08309 0.00028 -0.00054 -0.00058 -0.00108 1.08201 D9 -3.10057 0.00021 -0.00035 -0.00130 -0.00161 -3.10218 D10 1.19155 -0.00018 -0.00509 -0.00541 -0.01046 1.18110 D11 -2.99620 -0.00010 -0.00466 -0.00462 -0.00924 -3.00544 D12 -0.90618 -0.00018 -0.00567 -0.00520 -0.01084 -0.91702 D13 -3.03803 0.00024 -0.00278 -0.00442 -0.00720 -3.04523 D14 -0.94260 0.00032 -0.00235 -0.00363 -0.00598 -0.94858 D15 1.14742 0.00024 -0.00336 -0.00421 -0.00757 1.13984 D16 -0.87563 -0.00030 -0.00373 -0.00584 -0.00960 -0.88523 D17 1.21980 -0.00022 -0.00330 -0.00505 -0.00839 1.21141 D18 -2.97337 -0.00030 -0.00432 -0.00563 -0.00998 -2.98335 D19 -2.92113 -0.00024 -0.00283 -0.00835 -0.01120 -2.93233 D20 -0.81170 0.00008 -0.00697 -0.00746 -0.01449 -0.82619 D21 1.27549 -0.00011 -0.00538 -0.00805 -0.01347 1.26202 D22 1.29859 -0.00022 -0.00481 -0.00877 -0.01358 1.28501 D23 -2.87518 0.00010 -0.00895 -0.00789 -0.01687 -2.89204 D24 -0.78799 -0.00009 -0.00736 -0.00848 -0.01585 -0.80383 D25 -0.80981 -0.00031 -0.00675 -0.01035 -0.01711 -0.82692 D26 1.29962 0.00001 -0.01090 -0.00946 -0.02040 1.27922 D27 -2.89638 -0.00018 -0.00931 -0.01005 -0.01938 -2.91576 D28 0.91341 -0.00004 -0.00088 -0.00226 -0.00300 0.91042 D29 -1.07762 0.00006 0.00088 0.00060 0.00153 -1.07610 D30 3.06221 0.00016 0.00182 -0.00100 0.00077 3.06297 D31 2.98865 -0.00018 -0.00040 -0.00200 -0.00228 2.98637 D32 0.99761 -0.00007 0.00137 0.00086 0.00225 0.99986 D33 -1.14575 0.00003 0.00230 -0.00074 0.00149 -1.14426 D34 -1.19651 -0.00013 0.00115 -0.00058 0.00074 -1.19577 D35 3.09564 -0.00002 0.00292 0.00228 0.00526 3.10090 D36 0.95228 0.00008 0.00385 0.00068 0.00450 0.95679 D37 0.52529 0.00000 0.00270 0.00240 0.00511 0.53040 D38 -1.56650 -0.00005 0.00180 0.00290 0.00471 -1.56178 D39 2.62104 -0.00005 0.00042 0.00333 0.00375 2.62479 D40 0.01585 -0.00008 -0.00111 -0.00157 -0.00283 0.01302 D41 -1.52949 0.00025 0.00305 0.00564 0.00882 -1.52067 D42 -0.22666 0.00002 0.00147 0.00367 0.00514 -0.22152 D43 1.89372 0.00002 -0.00322 0.00321 -0.00005 1.89367 D44 -2.29180 -0.00022 0.00030 0.00254 0.00284 -2.28896 D45 -0.78286 -0.00009 0.00629 0.00553 0.01183 -0.77103 D46 1.18659 0.00025 0.01150 0.01396 0.02553 1.21213 D47 -0.31990 0.00011 0.00440 0.00530 0.00973 -0.31017 D48 -3.13269 0.00032 0.00858 0.01329 0.02197 -3.11072 D49 1.64400 0.00018 0.00148 0.00464 0.00617 1.65017 D50 -1.00506 0.00021 0.00842 0.01149 0.02004 -0.98502 D51 -2.51155 0.00006 0.00132 0.00283 0.00424 -2.50732 D52 1.12779 -0.00003 0.01123 0.00956 0.02082 1.14860 D53 -0.93686 0.00015 0.00986 0.00779 0.01773 -0.91913 D54 -3.02397 -0.00007 0.01043 0.00888 0.01937 -3.00461 D55 -3.04391 0.00012 0.01057 0.00876 0.01928 -3.02463 D56 1.17462 0.00030 0.00920 0.00699 0.01620 1.19082 D57 -0.91249 0.00009 0.00977 0.00808 0.01783 -0.89465 D58 -0.95654 -0.00003 0.01172 0.00637 0.01808 -0.93846 D59 -3.02119 0.00015 0.01035 0.00460 0.01500 -3.00619 D60 1.17489 -0.00007 0.01092 0.00570 0.01663 1.19152 D61 0.73635 -0.00010 -0.01838 -0.01150 -0.02985 0.70649 D62 -2.63985 -0.00003 -0.01824 -0.01077 -0.02897 -2.66882 D63 -2.91489 -0.00015 -0.00329 -0.00282 -0.00610 -2.92099 D64 -0.00790 -0.00007 -0.00315 -0.00208 -0.00522 -0.01312 D65 -0.16166 -0.00004 -0.00495 -0.00423 -0.00923 -0.17089 D66 1.79281 0.00039 0.00183 0.00613 0.00803 1.80084 D67 -1.94571 -0.00035 -0.00329 -0.00806 -0.01149 -1.95720 D68 0.00875 0.00008 0.00349 0.00230 0.00577 0.01453 D69 -1.42128 0.00002 -0.00352 -0.02083 -0.02430 -1.44558 D70 2.77410 0.00001 -0.00434 -0.02324 -0.02750 2.74660 D71 0.69534 -0.00007 -0.00422 -0.02184 -0.02600 0.66933 D72 1.07173 0.00002 0.00403 0.00127 0.00521 1.07694 D73 -3.12781 0.00001 0.00414 0.00139 0.00545 -3.12235 D74 -1.02692 0.00000 0.00416 0.00155 0.00563 -1.02129 D75 -3.08343 0.00003 0.00205 0.00188 0.00394 -3.07949 D76 -0.99978 0.00002 0.00217 0.00201 0.00418 -0.99560 D77 1.10111 0.00001 0.00219 0.00216 0.00435 1.10546 D78 -1.03241 -0.00002 0.00104 0.00114 0.00227 -1.03014 D79 1.05124 -0.00003 0.00116 0.00127 0.00251 1.05375 D80 -3.13106 -0.00004 0.00118 0.00143 0.00269 -3.12837 D81 0.88554 0.00018 0.00102 0.01608 0.01701 0.90255 D82 -0.25237 -0.00006 0.01328 0.00232 0.01555 -0.23682 D83 2.16490 -0.00005 0.01294 0.00504 0.01790 2.18281 D84 -2.15779 -0.00026 0.01243 0.00363 0.01601 -2.14179 D85 -3.11349 -0.00005 0.01347 0.00172 0.01517 -3.09832 D86 -0.69621 -0.00004 0.01313 0.00444 0.01752 -0.67869 D87 1.26427 -0.00025 0.01262 0.00303 0.01563 1.27990 D88 0.01234 0.00011 0.00491 0.00326 0.00812 0.02045 D89 -2.41974 -0.00001 0.00534 0.00430 0.00964 -2.41010 D90 1.90800 0.00025 0.00710 0.00314 0.01026 1.91826 D91 2.97399 -0.00003 0.00445 0.00335 0.00772 2.98171 D92 0.54191 -0.00015 0.00488 0.00439 0.00924 0.55116 D93 -1.41353 0.00011 0.00665 0.00323 0.00987 -1.40367 D94 0.05250 -0.00026 -0.00829 -0.00366 -0.01217 0.04033 D95 -2.33178 -0.00017 -0.00659 -0.00674 -0.01346 -2.34524 D96 1.93717 -0.00011 -0.00776 -0.00537 -0.01327 1.92391 D97 1.14834 -0.00022 -0.01077 -0.00705 -0.01787 1.13047 D98 -2.73072 -0.00009 -0.01105 -0.00747 -0.01856 -2.74928 D99 -0.72671 -0.00012 -0.01230 -0.00857 -0.02083 -0.74754 D100 -0.01226 -0.00011 -0.00488 -0.00323 -0.00808 -0.02034 D101 2.39187 0.00002 -0.00516 -0.00364 -0.00876 2.38310 D102 -1.88731 -0.00001 -0.00641 -0.00474 -0.01104 -1.89835 D103 -0.47310 -0.00029 -0.00604 -0.00734 -0.01321 -0.48632 D104 1.47496 0.00002 -0.00669 -0.00639 -0.01294 1.46202 D105 -2.60191 -0.00006 -0.00642 -0.00809 -0.01440 -2.61631 Item Value Threshold Converged? Maximum Force 0.002603 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.104740 0.001800 NO RMS Displacement 0.020710 0.001200 NO Predicted change in Energy=-7.369793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.531704 0.296636 -0.035342 2 6 0 -0.564259 -1.457292 0.386502 3 1 0 0.410521 -1.748158 0.783550 4 1 0 -1.330289 -1.638255 1.142742 5 1 0 -0.786662 -2.043781 -0.506978 6 6 0 -2.171336 0.807155 -0.594159 7 1 0 -2.873842 0.767325 0.240091 8 1 0 -2.124361 1.826999 -0.980459 9 1 0 -2.510221 0.139120 -1.387975 10 6 0 0.621593 0.535845 -1.403534 11 1 0 0.827506 1.596850 -1.545801 12 1 0 1.549730 0.010415 -1.191655 13 1 0 0.162238 0.129535 -2.306444 14 6 0 -0.094478 1.236287 1.452694 15 1 0 0.818924 0.787525 1.843097 16 1 0 -0.894645 1.027968 2.170134 17 6 0 0.082990 2.744197 1.240677 18 1 0 -0.873769 3.196030 0.963600 19 1 0 0.784703 2.928408 0.426621 20 6 0 0.635313 3.409209 2.501336 21 1 0 1.621492 3.003644 2.745744 22 1 0 0.743245 4.487421 2.355813 23 1 0 -0.020565 3.248472 3.362476 24 7 0 3.030151 0.961104 0.702005 25 8 0 3.050229 3.146277 -0.418343 26 8 0 2.585823 -0.992306 2.123490 27 16 0 3.914626 2.032542 -0.090752 28 16 0 3.617212 -0.396757 1.297860 29 8 0 5.252410 2.263161 0.407816 30 8 0 4.992860 -0.381955 1.743799 31 9 0 4.164348 1.279503 -1.539138 32 9 0 3.660129 -1.372992 -0.041596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.804238 0.000000 3 H 2.395736 1.091992 0.000000 4 H 2.401962 1.091534 1.780875 0.000000 5 H 2.401040 1.091668 1.784966 1.783692 0.000000 6 C 1.805907 2.944845 3.885059 3.115158 3.170608 7 H 2.404792 3.210067 4.172534 2.997357 3.580049 8 H 2.402460 3.884465 4.724309 4.140835 4.122689 9 H 2.401866 3.079622 4.099765 3.309959 2.917511 10 C 1.805343 2.929688 3.169314 3.875574 3.072696 11 H 2.412363 3.872802 4.097418 4.727605 4.115688 12 H 2.398197 3.018890 2.879551 4.057343 3.185472 13 H 2.380627 3.209016 3.624284 4.153264 2.976876 14 C 1.813385 2.934762 3.099949 3.144247 3.883076 15 H 2.365101 3.012319 2.778330 3.315724 4.014605 16 H 2.351744 3.076851 3.366444 2.890340 4.076056 17 C 2.827831 4.336018 4.527415 4.605739 5.170621 18 H 3.085673 4.699175 5.111439 4.859096 5.442959 19 H 2.978685 4.588646 4.705069 5.083349 5.297495 20 C 4.181481 5.440067 5.440566 5.584467 6.388041 21 H 4.438309 5.499407 5.281692 5.729734 6.469614 22 H 4.990571 6.397450 6.439345 6.579893 7.293339 23 H 4.529875 5.594304 5.639415 5.524735 6.600569 24 N 3.697568 4.343727 3.769511 5.095523 5.005900 25 O 4.593189 5.908058 5.689296 6.672156 6.454943 26 O 4.005109 3.627169 2.664337 4.088404 4.404386 27 S 4.773498 5.697993 5.228465 6.519616 6.236326 28 S 4.412678 4.409083 3.517622 5.103249 5.036292 29 O 6.125323 6.904771 6.298868 7.687203 7.473753 30 O 5.843512 5.820668 4.877132 6.474703 6.421101 31 F 5.027955 5.792915 5.352833 6.774720 6.051617 32 F 4.512113 4.246862 3.373658 5.135883 4.521116 6 7 8 9 10 6 C 0.000000 7 H 1.091363 0.000000 8 H 1.091567 1.781677 0.000000 9 H 1.091448 1.782544 1.778735 0.000000 10 C 2.920470 3.869515 3.063713 3.156880 0.000000 11 H 3.243809 4.192553 3.014316 3.645588 1.090125 12 H 3.852029 4.710711 4.104087 4.066733 1.087386 13 H 2.972652 4.013652 3.141363 2.825901 1.091486 14 C 2.947389 3.068420 3.223290 3.887030 3.026783 15 H 3.857752 4.025737 4.209026 4.684386 3.262345 16 H 3.052869 2.776729 3.475181 4.007528 3.913089 17 C 3.492956 3.694868 3.262988 4.518959 3.486942 18 H 3.133211 3.228368 2.686557 4.189580 3.862125 19 H 3.778872 4.253237 3.414034 4.682886 3.016692 20 C 4.922403 4.940339 4.716151 5.976171 4.848136 21 H 5.510449 5.611367 5.412993 6.508778 4.930146 22 H 5.544499 5.603455 5.141178 6.596114 5.455496 23 H 5.122578 4.903730 5.030668 6.199455 5.521373 24 N 5.362761 5.925205 5.490852 5.978244 3.227273 25 O 5.724259 6.417754 5.369623 6.395451 3.699085 26 O 5.766648 6.037502 6.306252 6.291278 4.316635 27 S 6.228477 6.913286 6.107634 6.822500 3.848060 28 S 6.207771 6.678903 6.565173 6.711656 4.140171 29 O 7.631245 8.264480 7.518929 8.245900 5.263941 30 O 7.629268 8.091167 7.934475 8.147132 5.464068 31 F 6.423160 7.277644 6.337171 6.772976 3.622503 32 F 6.250148 6.881358 6.676956 6.494032 3.838129 11 12 13 14 15 11 H 0.000000 12 H 1.778708 0.000000 13 H 1.781622 1.783838 0.000000 14 C 3.157695 3.346456 3.927076 0.000000 15 H 3.484209 3.216784 4.252397 1.090002 0.000000 16 H 4.134925 4.279253 4.686570 1.094707 1.760990 17 C 3.104057 3.942224 4.407359 1.533049 2.175563 18 H 3.427653 4.546055 4.601075 2.164971 3.072397 19 H 2.380194 3.423268 3.961161 2.165424 2.567286 20 C 4.438570 5.101583 5.839077 2.520682 2.709284 21 H 4.585503 4.946481 5.992873 2.782100 2.523900 22 H 4.856448 5.768754 6.408228 3.476676 3.736019 23 H 5.247691 5.804390 6.472854 2.775179 3.011563 24 N 3.210677 2.584841 4.238773 3.225301 2.494343 25 O 2.934686 3.561339 4.583247 4.127714 3.956835 26 O 4.822769 3.615125 5.172679 3.549733 2.523559 27 S 3.440538 3.300563 4.755118 4.369114 3.856580 28 S 4.454587 3.261588 5.020442 4.058010 3.087106 29 O 4.882659 4.619849 6.150562 5.543956 4.888080 30 O 5.664566 4.541584 6.324634 5.346443 4.335814 31 F 3.351905 2.927038 4.234155 5.204856 4.782616 32 F 4.371081 2.773127 4.429714 4.810230 4.036378 16 17 18 19 20 16 H 0.000000 17 C 2.182911 0.000000 18 H 2.481260 1.093761 0.000000 19 H 3.077616 1.090424 1.763661 0.000000 20 C 2.849697 1.528582 2.165042 2.134931 0.000000 21 H 3.250472 2.167839 3.072357 2.466618 1.093969 22 H 3.832098 2.172164 2.494130 2.480730 1.093329 23 H 2.667645 2.183356 2.546628 3.061069 1.094337 24 N 4.190930 3.486452 4.505987 2.998026 3.868600 25 O 5.171989 3.423233 4.160529 2.427764 3.798089 26 O 4.024592 4.583119 5.554843 4.636313 4.829140 27 S 5.408314 4.118324 5.039255 3.296463 4.400912 28 S 4.811191 4.728593 5.760969 4.454087 4.982516 29 O 6.512891 5.258132 6.221673 4.517002 5.197484 30 O 6.068967 5.842326 6.915781 5.513805 5.825376 31 F 6.278166 5.150746 5.943012 4.243240 5.771929 32 F 5.603778 5.602803 6.514800 5.195127 6.203666 21 22 23 24 25 21 H 0.000000 22 H 1.767755 0.000000 23 H 1.771059 1.769681 0.000000 24 N 3.214523 4.516629 4.649411 0.000000 25 O 3.474633 3.849257 4.871838 2.455720 0.000000 26 O 4.157493 5.785886 5.129575 2.456391 4.878981 27 S 3.774548 4.697847 5.374848 1.599606 1.447378 28 S 4.200238 5.764907 5.548311 1.594827 3.977425 29 O 4.381528 5.392086 6.124142 2.592361 2.512376 30 O 4.881833 6.491888 6.398010 2.596414 4.571333 31 F 5.272474 6.096337 6.739150 2.531897 2.445871 32 F 5.574967 6.971387 6.818589 2.529392 4.575774 26 27 28 29 30 26 O 0.000000 27 S 3.977221 0.000000 28 S 1.449174 2.813929 0.000000 29 O 4.544479 1.446174 3.246724 0.000000 30 O 2.512075 3.218378 1.446197 2.974703 0.000000 31 F 4.589956 1.651438 3.340324 2.437640 3.771545 32 F 2.446764 3.415384 1.658017 3.994864 2.438435 31 32 31 F 0.000000 32 F 3.087491 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.597695 -0.452911 -0.410385 2 6 0 -2.662594 -2.220364 -0.053770 3 1 0 -1.682645 -2.551103 0.296597 4 1 0 -3.406171 -2.410651 0.722330 5 1 0 -2.931956 -2.766171 -0.960014 6 6 0 -4.241618 0.120460 -0.890032 7 1 0 -4.915194 0.066532 -0.033025 8 1 0 -4.180820 1.152877 -1.239225 9 1 0 -4.626041 -0.507664 -1.695599 10 6 0 -1.487167 -0.190794 -1.809414 11 1 0 -1.257903 0.869290 -1.919105 12 1 0 -0.566633 -0.747532 -1.651084 13 1 0 -1.988731 -0.550197 -2.709750 14 6 0 -2.083326 0.417319 1.095101 15 1 0 -1.169177 -0.069324 1.435123 16 1 0 -2.863106 0.202071 1.832661 17 6 0 -1.872905 1.927242 0.933557 18 1 0 -2.826304 2.413701 0.708388 19 1 0 -1.195526 2.124641 0.102164 20 6 0 -1.258931 2.528933 2.197507 21 1 0 -0.276045 2.089197 2.390724 22 1 0 -1.127204 3.608834 2.088751 23 1 0 -1.888234 2.351999 3.075144 24 7 0 1.004458 0.091462 0.222193 25 8 0 1.043953 2.316890 -0.815339 26 8 0 0.557947 -1.903194 1.584483 27 16 0 1.889043 1.169652 -0.561232 28 16 0 1.575342 -1.302875 0.745059 29 8 0 3.249240 1.346659 -0.103027 30 8 0 2.965709 -1.340397 1.141238 31 9 0 2.067364 0.466755 -2.044939 32 9 0 1.544881 -2.227636 -0.630772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4984645 0.2814496 0.2436816 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.4360816627 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1849.3649053668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.3888347823 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003959 -0.003021 0.001886 Ang= -0.61 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17598252. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1233 695. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2400. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-13 for 1485 1397. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04247 SCF Done: E(RB3LYP) = -1931.62350113 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 15.02 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.001249077 -0.000273253 -0.000067203 2 6 -0.000103267 0.000570148 0.000013695 3 1 0.000010056 -0.000081334 0.000174548 4 1 -0.000084632 -0.000059957 -0.000003502 5 1 -0.000101106 -0.000078954 0.000026387 6 6 0.000519424 0.000000695 0.000349530 7 1 -0.000031903 -0.000096456 -0.000081277 8 1 -0.000068638 -0.000017319 -0.000006915 9 1 0.000037317 -0.000013934 -0.000086586 10 6 0.000838530 0.000697323 0.001656255 11 1 -0.000374007 0.000141075 -0.000332697 12 1 0.000086274 -0.000470582 -0.000674484 13 1 0.000272950 -0.000229050 -0.000315293 14 6 0.000557825 0.000173585 -0.000861374 15 1 0.000417633 0.000111001 -0.000001469 16 1 -0.000002325 0.000131976 0.000299498 17 6 0.000909924 -0.000096120 0.000939939 18 1 -0.000114792 0.000125201 -0.000051071 19 1 -0.000962791 -0.000539298 -0.001337722 20 6 -0.000264566 -0.000407536 -0.000352320 21 1 0.000006461 0.000119785 0.000248730 22 1 0.000053560 0.000012076 0.000041517 23 1 -0.000028527 0.000054122 0.000099108 24 7 0.002085108 -0.000144577 -0.000260883 25 8 0.001484612 -0.000441466 0.000439245 26 8 0.000738604 0.000000164 -0.001230987 27 16 -0.004603841 -0.000840645 -0.000898622 28 16 -0.003587633 -0.000701544 -0.001400778 29 8 0.001770161 0.000554078 0.000944591 30 8 0.002163136 0.000213675 0.000764181 31 9 -0.000092210 0.000037161 0.000441730 32 9 -0.000282261 0.001549960 0.001524229 ------------------------------------------------------------------- Cartesian Forces: Max 0.004603841 RMS 0.000889430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002292681 RMS 0.000383980 Search for a local minimum. Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -9.31D-05 DEPred=-7.37D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 8.9364D-01 4.8794D-01 Trust test= 1.26D+00 RLast= 1.63D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00311 0.00381 0.00478 0.00597 Eigenvalues --- 0.00691 0.00938 0.01066 0.01332 0.01989 Eigenvalues --- 0.02227 0.02542 0.03014 0.03476 0.03641 Eigenvalues --- 0.03883 0.04105 0.04529 0.04613 0.04833 Eigenvalues --- 0.05253 0.05403 0.05480 0.05612 0.05721 Eigenvalues --- 0.06099 0.06143 0.06175 0.06425 0.06513 Eigenvalues --- 0.06862 0.06949 0.07402 0.07729 0.08506 Eigenvalues --- 0.09162 0.09532 0.10452 0.10881 0.10971 Eigenvalues --- 0.11543 0.11806 0.12398 0.13008 0.13980 Eigenvalues --- 0.14181 0.14353 0.15993 0.15997 0.16001 Eigenvalues --- 0.16046 0.16103 0.16152 0.16344 0.16648 Eigenvalues --- 0.17543 0.18588 0.19061 0.20797 0.22931 Eigenvalues --- 0.24668 0.24886 0.25393 0.26280 0.29126 Eigenvalues --- 0.29646 0.30338 0.32835 0.33291 0.34124 Eigenvalues --- 0.34217 0.34354 0.34553 0.34615 0.34667 Eigenvalues --- 0.34670 0.34699 0.34703 0.34719 0.34756 Eigenvalues --- 0.35004 0.36638 0.41709 0.42720 0.46553 Eigenvalues --- 0.52657 0.83446 0.92407 1.00824 1.09017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.48607019D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12611 -1.44301 -0.11732 0.43422 Iteration 1 RMS(Cart)= 0.01654050 RMS(Int)= 0.00027486 Iteration 2 RMS(Cart)= 0.00022560 RMS(Int)= 0.00015834 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00015834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40952 -0.00027 -0.00295 0.00099 -0.00192 3.40759 R2 3.41267 -0.00050 -0.00141 -0.00213 -0.00354 3.40912 R3 3.41160 0.00012 -0.00057 0.00079 0.00025 3.41185 R4 3.42680 -0.00052 -0.00156 -0.00041 -0.00202 3.42478 R5 2.06357 0.00018 -0.00144 0.00157 0.00027 2.06383 R6 2.06270 0.00007 -0.00012 0.00023 0.00011 2.06281 R7 2.06295 0.00004 0.00026 -0.00012 0.00014 2.06309 R8 5.03487 0.00002 0.02827 -0.01737 0.01103 5.04590 R9 2.06238 -0.00003 -0.00008 -0.00004 -0.00012 2.06226 R10 2.06276 -0.00002 0.00001 0.00006 0.00007 2.06283 R11 2.06254 0.00005 0.00008 0.00020 0.00028 2.06282 R12 2.06004 0.00011 -0.00021 0.00029 0.00007 2.06011 R13 2.05486 -0.00012 0.00023 -0.00028 -0.00011 2.05475 R14 2.06261 0.00023 0.00072 -0.00019 0.00053 2.06314 R15 5.24045 -0.00025 0.03357 -0.01685 0.01665 5.25710 R16 2.05981 -0.00003 0.00003 0.00037 0.00031 2.06011 R17 2.06870 0.00017 0.00053 -0.00009 0.00044 2.06913 R18 2.89704 -0.00052 -0.00110 -0.00060 -0.00198 2.89506 R19 4.71362 -0.00038 0.00016 -0.01600 -0.01564 4.69799 R20 4.76883 -0.00017 0.00141 -0.01229 -0.01102 4.75782 R21 2.06691 0.00016 0.00050 -0.00003 0.00047 2.06738 R22 2.06060 0.00029 -0.00077 0.00161 0.00057 2.06117 R23 2.88860 -0.00012 -0.00084 0.00048 -0.00036 2.88824 R24 4.58781 0.00017 -0.01505 -0.01091 -0.02618 4.56162 R25 2.06730 0.00003 -0.00027 0.00031 0.00004 2.06735 R26 2.06609 0.00001 -0.00012 0.00027 0.00014 2.06623 R27 2.06800 0.00009 0.00005 0.00021 0.00026 2.06826 R28 3.02282 -0.00188 -0.00215 -0.00216 -0.00398 3.01884 R29 3.01379 -0.00107 -0.00222 -0.00228 -0.00439 3.00939 R30 2.73515 -0.00129 -0.00080 -0.00062 -0.00129 2.73386 R31 2.73854 -0.00112 -0.00141 -0.00012 -0.00148 2.73706 R32 2.73287 0.00205 0.00201 0.00043 0.00244 2.73531 R33 3.12077 -0.00041 -0.00132 -0.00045 -0.00177 3.11900 R34 2.73292 0.00229 0.00213 0.00061 0.00274 2.73566 R35 3.13320 -0.00198 -0.00335 -0.00086 -0.00421 3.12899 A1 1.90792 -0.00026 -0.00078 0.00001 -0.00073 1.90720 A2 1.89392 0.00029 0.00170 0.00111 0.00282 1.89674 A3 1.89254 0.00011 -0.00036 -0.00099 -0.00140 1.89114 A4 1.88393 0.00023 0.00288 0.00041 0.00324 1.88717 A5 1.90323 0.00025 0.00278 0.00147 0.00430 1.90753 A6 1.98144 -0.00061 -0.00614 -0.00196 -0.00809 1.97335 A7 1.90481 -0.00005 -0.00010 0.00025 0.00013 1.90494 A8 1.91327 0.00001 -0.00111 0.00058 -0.00051 1.91276 A9 1.91195 0.00008 0.00175 -0.00126 0.00048 1.91244 A10 1.90752 0.00011 0.00108 -0.00021 0.00088 1.90840 A11 1.91383 -0.00007 -0.00054 0.00079 0.00028 1.91411 A12 1.91240 -0.00008 -0.00110 -0.00016 -0.00126 1.91114 A13 2.56095 0.00000 -0.00189 -0.00058 -0.00247 2.55848 A14 1.91514 0.00005 0.00086 -0.00068 0.00017 1.91531 A15 1.91193 0.00011 0.00046 0.00127 0.00173 1.91366 A16 1.91127 -0.00007 0.00012 -0.00141 -0.00129 1.90998 A17 1.90956 -0.00003 -0.00006 0.00056 0.00051 1.91006 A18 1.91109 -0.00002 -0.00060 0.00033 -0.00027 1.91081 A19 1.90479 -0.00004 -0.00080 -0.00006 -0.00086 1.90393 A20 1.92680 -0.00010 -0.00087 0.00053 -0.00033 1.92647 A21 1.91089 0.00026 -0.00061 0.00181 0.00128 1.91217 A22 1.88467 0.00020 0.00272 -0.00042 0.00228 1.88695 A23 1.91187 0.00017 0.00269 0.00067 0.00339 1.91526 A24 1.91118 -0.00014 -0.00168 -0.00075 -0.00242 1.90876 A25 1.91828 -0.00039 -0.00240 -0.00187 -0.00428 1.91400 A26 2.90196 -0.00047 0.01331 -0.00072 0.01253 2.91449 A27 1.85732 0.00015 -0.00401 -0.00034 -0.00417 1.85314 A28 1.83687 0.00015 0.00373 -0.00035 0.00333 1.84020 A29 2.00877 -0.00026 0.00135 0.00157 0.00284 2.01161 A30 1.87490 -0.00018 -0.00232 0.00035 -0.00191 1.87299 A31 1.93637 0.00014 0.00172 -0.00119 0.00021 1.93658 A32 1.94167 -0.00001 -0.00079 -0.00005 -0.00061 1.94105 A33 2.15360 0.00028 0.00214 -0.00003 0.00208 2.15568 A34 2.73101 -0.00006 0.01131 -0.00140 0.00978 2.74079 A35 1.02303 -0.00023 -0.00003 0.00289 0.00286 1.02589 A36 1.91782 0.00010 0.00174 -0.00151 0.00055 1.91837 A37 1.92187 -0.00006 -0.00202 0.00203 -0.00094 1.92093 A38 1.93445 -0.00023 -0.00024 -0.00226 -0.00229 1.93215 A39 1.87970 -0.00020 0.00004 -0.00124 -0.00098 1.87871 A40 1.92333 -0.00004 -0.00042 -0.00203 -0.00265 1.92068 A41 1.88565 0.00044 0.00085 0.00515 0.00643 1.89208 A42 2.63729 -0.00104 -0.02000 -0.00693 -0.02720 2.61009 A43 1.92698 0.00036 0.00047 0.00329 0.00375 1.93073 A44 1.93364 0.00002 0.00111 0.00007 0.00117 1.93481 A45 1.94821 0.00002 -0.00001 -0.00092 -0.00093 1.94728 A46 1.88215 -0.00017 -0.00105 0.00010 -0.00095 1.88120 A47 1.88602 -0.00019 0.00000 -0.00185 -0.00184 1.88417 A48 1.88468 -0.00007 -0.00060 -0.00079 -0.00139 1.88329 A49 2.43952 -0.00054 -0.00310 0.00145 -0.00172 2.43780 A50 1.66710 -0.00001 -0.00071 -0.00055 -0.00132 1.66577 A51 2.15546 0.00054 0.00378 -0.00014 0.00376 2.15921 A52 1.99268 -0.00017 -0.00015 0.00007 -0.00084 1.99184 A53 1.12913 -0.00004 -0.00667 0.00306 -0.00355 1.12558 A54 1.99450 0.00025 0.01172 0.00383 0.01554 2.01004 A55 1.71648 -0.00008 -0.00151 -0.00246 -0.00388 1.71259 A56 1.87272 0.00093 0.00309 0.00086 0.00397 1.87670 A57 2.03471 -0.00042 0.00008 -0.00189 -0.00202 2.03269 A58 1.78528 -0.00025 -0.00184 0.00055 -0.00109 1.78419 A59 2.10340 -0.00046 -0.00147 -0.00037 -0.00178 2.10161 A60 1.81592 -0.00007 -0.00048 0.00121 0.00067 1.81659 A61 1.80822 0.00025 0.00009 0.00019 0.00028 1.80850 A62 1.87630 0.00032 0.00208 0.00006 0.00210 1.87840 A63 2.04501 -0.00011 -0.00197 0.00034 -0.00162 2.04338 A64 1.78135 -0.00039 0.00091 -0.00144 -0.00047 1.78089 A65 2.10078 -0.00004 -0.00155 0.00093 -0.00059 2.10019 A66 1.80978 0.00007 0.00077 -0.00047 0.00024 1.81002 A67 1.80340 0.00008 0.00044 -0.00002 0.00041 1.80381 A68 1.59241 0.00029 -0.00993 0.00141 -0.00860 1.58380 D1 -3.07962 -0.00010 -0.00484 -0.00046 -0.00533 -3.08495 D2 -0.99098 0.00001 -0.00425 -0.00021 -0.00448 -0.99546 D3 1.10802 -0.00004 -0.00521 -0.00082 -0.00604 1.10197 D4 1.15298 -0.00039 -0.00881 -0.00158 -0.01042 1.14256 D5 -3.04157 -0.00029 -0.00823 -0.00133 -0.00957 -3.05114 D6 -0.94257 -0.00033 -0.00919 -0.00194 -0.01113 -0.95370 D7 -1.00663 0.00011 -0.00215 0.00075 -0.00139 -1.00802 D8 1.08201 0.00021 -0.00157 0.00100 -0.00054 1.08147 D9 -3.10218 0.00017 -0.00253 0.00038 -0.00210 -3.10428 D10 1.18110 -0.00015 -0.00552 -0.00830 -0.01383 1.16727 D11 -3.00544 -0.00008 -0.00478 -0.00724 -0.01202 -3.01746 D12 -0.91702 -0.00011 -0.00540 -0.00740 -0.01280 -0.92982 D13 -3.04523 0.00019 -0.00229 -0.00673 -0.00901 -3.05424 D14 -0.94858 0.00025 -0.00154 -0.00567 -0.00721 -0.95579 D15 1.13984 0.00023 -0.00216 -0.00583 -0.00799 1.13186 D16 -0.88523 -0.00027 -0.00626 -0.00797 -0.01423 -0.89946 D17 1.21141 -0.00020 -0.00551 -0.00691 -0.01242 1.19899 D18 -2.98335 -0.00023 -0.00613 -0.00707 -0.01320 -2.99655 D19 -2.93233 -0.00022 -0.01200 -0.00217 -0.01412 -2.94645 D20 -0.82619 0.00009 -0.00944 0.00016 -0.00930 -0.83549 D21 1.26202 -0.00011 -0.01111 -0.00131 -0.01238 1.24964 D22 1.28501 -0.00020 -0.01359 -0.00301 -0.01663 1.26838 D23 -2.89204 0.00012 -0.01104 -0.00069 -0.01180 -2.90384 D24 -0.80383 -0.00009 -0.01270 -0.00216 -0.01488 -0.81871 D25 -0.82692 -0.00028 -0.01522 -0.00391 -0.01914 -0.84606 D26 1.27922 0.00004 -0.01266 -0.00158 -0.01431 1.26490 D27 -2.91576 -0.00017 -0.01433 -0.00305 -0.01739 -2.93315 D28 0.91042 -0.00002 -0.00043 0.00047 0.00003 0.91044 D29 -1.07610 0.00005 0.00215 0.00037 0.00250 -1.07360 D30 3.06297 0.00011 -0.00035 -0.00029 -0.00098 3.06200 D31 2.98637 -0.00013 0.00000 0.00074 0.00080 2.98716 D32 0.99986 -0.00006 0.00258 0.00065 0.00327 1.00312 D33 -1.14426 0.00000 0.00007 -0.00001 -0.00020 -1.14447 D34 -1.19577 -0.00006 0.00162 0.00102 0.00262 -1.19315 D35 3.10090 0.00000 0.00420 0.00092 0.00510 3.10600 D36 0.95679 0.00006 0.00169 0.00026 0.00162 0.95841 D37 0.53040 -0.00005 0.00100 -0.00104 0.00000 0.53040 D38 -1.56178 -0.00009 0.00177 -0.00178 0.00001 -1.56177 D39 2.62479 -0.00002 0.00277 -0.00194 0.00084 2.62563 D40 0.01302 -0.00005 0.00022 0.00067 0.00090 0.01393 D41 -1.52067 0.00018 0.01085 0.00407 0.01501 -1.50566 D42 -0.22152 -0.00005 0.00205 0.00341 0.00552 -0.21600 D43 1.89367 0.00010 0.00244 0.00562 0.00807 1.90174 D44 -2.28896 -0.00022 0.00060 0.00395 0.00454 -2.28442 D45 -0.77103 -0.00010 0.00884 -0.00092 0.00800 -0.76303 D46 1.21213 0.00002 0.01715 0.00246 0.01979 1.23192 D47 -0.31017 0.00001 0.00617 -0.00410 0.00203 -0.30815 D48 -3.11072 0.00018 0.01854 0.00207 0.02082 -3.08989 D49 1.65017 0.00017 0.00756 -0.00450 0.00306 1.65323 D50 -0.98502 0.00014 0.01712 0.00151 0.01897 -0.96605 D51 -2.50732 0.00013 0.00614 -0.00506 0.00121 -2.50611 D52 1.14860 -0.00002 0.01250 0.00583 0.01837 1.16697 D53 -0.91913 0.00020 0.01257 0.00704 0.01982 -0.89931 D54 -3.00461 -0.00016 0.01302 0.00076 0.01389 -2.99072 D55 -3.02463 0.00010 0.00961 0.00559 0.01508 -3.00955 D56 1.19082 0.00032 0.00968 0.00680 0.01653 1.20735 D57 -0.89465 -0.00004 0.01013 0.00052 0.01060 -0.88406 D58 -0.93846 -0.00003 0.00729 0.00520 0.01242 -0.92604 D59 -3.00619 0.00019 0.00736 0.00641 0.01386 -2.99233 D60 1.19152 -0.00017 0.00781 0.00013 0.00793 1.19945 D61 0.70649 -0.00010 -0.01727 -0.00477 -0.02191 0.68458 D62 -2.66882 0.00000 -0.01671 -0.00077 -0.01740 -2.68623 D63 -2.92099 -0.00025 -0.00392 -0.00570 -0.00953 -2.93052 D64 -0.01312 -0.00015 -0.00336 -0.00170 -0.00502 -0.01814 D65 -0.17089 0.00005 -0.00609 0.00314 -0.00292 -0.17381 D66 1.80084 0.00036 0.00780 0.00837 0.01624 1.81708 D67 -1.95720 -0.00015 -0.01018 -0.00336 -0.01363 -1.97083 D68 0.01453 0.00016 0.00371 0.00187 0.00553 0.02006 D69 -1.44558 -0.00008 -0.04320 0.00004 -0.04290 -1.48848 D70 2.74660 -0.00004 -0.04424 0.00145 -0.04243 2.70418 D71 0.66933 -0.00013 -0.04424 0.00172 -0.04225 0.62708 D72 1.07694 0.00001 -0.00075 -0.00804 -0.00918 1.06776 D73 -3.12235 0.00005 -0.00105 -0.00574 -0.00718 -3.12953 D74 -1.02129 0.00000 -0.00106 -0.00731 -0.00877 -1.03006 D75 -3.07949 -0.00005 0.00103 -0.01283 -0.01180 -3.09129 D76 -0.99560 -0.00002 0.00072 -0.01053 -0.00980 -1.00540 D77 1.10546 -0.00007 0.00071 -0.01210 -0.01139 1.09408 D78 -1.03014 -0.00006 0.00134 -0.01245 -0.01072 -1.04086 D79 1.05375 -0.00002 0.00104 -0.01015 -0.00872 1.04503 D80 -3.12837 -0.00007 0.00103 -0.01172 -0.01031 -3.13868 D81 0.90255 0.00016 0.03920 -0.00649 0.03249 0.93504 D82 -0.23682 -0.00009 0.00545 0.00120 0.00657 -0.23026 D83 2.18281 -0.00019 0.00670 -0.00038 0.00616 2.18897 D84 -2.14179 -0.00023 0.00568 -0.00064 0.00493 -2.13686 D85 -3.09832 -0.00011 0.00551 -0.00364 0.00186 -3.09646 D86 -0.67869 -0.00021 0.00676 -0.00522 0.00145 -0.67724 D87 1.27990 -0.00025 0.00575 -0.00548 0.00022 1.28012 D88 0.02045 0.00024 0.00521 0.00264 0.00785 0.02830 D89 -2.41010 0.00005 0.00736 0.00076 0.00811 -2.40199 D90 1.91826 0.00026 0.00710 0.00156 0.00862 1.92688 D91 2.98171 0.00013 0.00451 0.00603 0.01049 2.99220 D92 0.55116 -0.00005 0.00667 0.00415 0.01075 0.56190 D93 -1.40367 0.00016 0.00640 0.00495 0.01126 -1.39241 D94 0.04033 -0.00017 -0.00855 0.00012 -0.00889 0.03143 D95 -2.34524 -0.00012 -0.01070 0.00250 -0.00850 -2.35374 D96 1.92391 -0.00014 -0.00967 0.00153 -0.00838 1.91553 D97 1.13047 -0.00032 -0.01358 -0.00046 -0.01414 1.11633 D98 -2.74928 -0.00016 -0.01593 0.00119 -0.01485 -2.76413 D99 -0.74754 -0.00003 -0.01562 0.00131 -0.01447 -0.76201 D100 -0.02034 -0.00023 -0.00519 -0.00260 -0.00776 -0.02810 D101 2.38310 -0.00007 -0.00754 -0.00096 -0.00848 2.37463 D102 -1.89835 0.00006 -0.00724 -0.00084 -0.00809 -1.90643 D103 -0.48632 -0.00011 -0.01113 -0.00047 -0.01165 -0.49796 D104 1.46202 0.00012 -0.00831 -0.00106 -0.00946 1.45256 D105 -2.61631 0.00015 -0.00949 -0.00024 -0.00983 -2.62613 Item Value Threshold Converged? Maximum Force 0.002293 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.085131 0.001800 NO RMS Displacement 0.016652 0.001200 NO Predicted change in Energy=-3.069383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.541315 0.293632 -0.038492 2 6 0 -0.579912 -1.457935 0.388272 3 1 0 0.395255 -1.752165 0.782273 4 1 0 -1.344417 -1.632944 1.147533 5 1 0 -0.809240 -2.046406 -0.502238 6 6 0 -2.177429 0.805954 -0.599904 7 1 0 -2.884012 0.757102 0.230329 8 1 0 -2.131887 1.828798 -0.978474 9 1 0 -2.510525 0.143364 -1.400907 10 6 0 0.619835 0.531370 -1.400455 11 1 0 0.815456 1.593138 -1.551586 12 1 0 1.550547 0.014304 -1.179783 13 1 0 0.172772 0.113380 -2.304544 14 6 0 -0.096314 1.233047 1.446085 15 1 0 0.816196 0.777762 1.831442 16 1 0 -0.892692 1.029417 2.169416 17 6 0 0.089422 2.739082 1.235391 18 1 0 -0.868752 3.200381 0.978566 19 1 0 0.775608 2.919142 0.406893 20 6 0 0.666101 3.393233 2.490581 21 1 0 1.648570 2.974014 2.726863 22 1 0 0.788294 4.470280 2.347148 23 1 0 0.016708 3.240876 3.358310 24 7 0 3.025568 0.968186 0.707635 25 8 0 3.034646 3.156220 -0.410111 26 8 0 2.581636 -0.994759 2.114905 27 16 0 3.902023 2.046174 -0.080896 28 16 0 3.616060 -0.384703 1.305190 29 8 0 5.237918 2.284440 0.422859 30 8 0 4.986885 -0.356890 1.769678 31 9 0 4.160471 1.295556 -1.527939 32 9 0 3.686433 -1.352921 -0.036168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803221 0.000000 3 H 2.395016 1.092134 0.000000 4 H 2.400693 1.091592 1.781596 0.000000 5 H 2.400546 1.091740 1.785316 1.783006 0.000000 6 C 1.804031 2.941726 3.882407 3.113787 3.165034 7 H 2.403185 3.200034 4.165891 2.987296 3.563845 8 H 2.402128 3.883200 4.723343 4.138077 4.122306 9 H 2.399280 3.081005 4.099129 3.318076 2.914973 10 C 1.805473 2.931940 3.166902 3.877472 3.081230 11 H 2.412259 3.875454 4.100551 4.728414 4.121534 12 H 2.399261 3.027398 2.881801 4.063329 3.205337 13 H 2.382730 3.207308 3.613613 4.155520 2.979485 14 C 1.812317 2.931590 3.097382 3.140191 3.880597 15 H 2.360904 3.005029 2.771007 3.308699 4.007996 16 H 2.353657 3.075261 3.364546 2.887294 4.074971 17 C 2.828574 4.333655 4.524394 4.601980 5.169897 18 H 3.096904 4.704444 5.115072 4.859614 5.452073 19 H 2.970851 4.582203 4.701775 5.075879 5.291023 20 C 4.178706 5.431951 5.428332 5.577492 6.381478 21 H 4.430263 5.484279 5.262033 5.716320 6.455427 22 H 4.990342 6.391629 6.428229 6.575475 7.289602 23 H 4.531655 5.590698 5.631138 5.522166 6.598588 24 N 3.705993 4.357470 3.784763 5.104524 5.025665 25 O 4.595650 5.915477 5.699158 6.673720 6.469254 26 O 4.006231 3.631966 2.670175 4.093529 4.410605 27 S 4.776657 5.708471 5.241170 6.524575 6.254817 28 S 4.421468 4.427047 3.537934 5.117547 5.060764 29 O 6.129902 6.917638 6.314646 7.694036 7.495342 30 O 5.852661 5.840360 4.899472 6.488510 6.450669 31 F 5.032802 5.807307 5.366800 6.785135 6.076085 32 F 4.537069 4.288692 3.414835 5.175811 4.572660 6 7 8 9 10 6 C 0.000000 7 H 1.091298 0.000000 8 H 1.091604 1.781973 0.000000 9 H 1.091597 1.782441 1.778343 0.000000 10 C 2.922493 3.871351 3.071378 3.154315 0.000000 11 H 3.237702 4.190494 3.011781 3.631349 1.090165 12 H 3.854967 4.712268 4.110138 4.069134 1.087326 13 H 2.984778 4.022920 3.164266 2.831526 1.091768 14 C 2.949495 3.078286 3.221329 3.888597 3.017948 15 H 3.856686 4.031815 4.206126 4.681625 3.247218 16 H 3.060983 2.792771 3.476180 4.018666 3.908935 17 C 3.499129 3.712102 3.265582 4.521895 3.478939 18 H 3.152378 3.254342 2.703101 4.207454 3.872888 19 H 3.768240 4.254223 3.400238 4.666021 2.998705 20 C 4.932623 4.966007 4.723403 5.982999 4.830379 21 H 5.514175 5.629536 5.415985 6.507621 4.905055 22 H 5.559488 5.635108 5.154090 6.606990 5.439478 23 H 5.139118 4.936352 5.041638 6.215434 5.509177 24 N 5.367230 5.932581 5.493903 5.981188 3.228375 25 O 5.720619 6.418445 5.364526 6.388105 3.701612 26 O 5.767274 6.041022 6.305455 6.291769 4.305287 27 S 6.226335 6.914394 6.104177 6.817909 3.848198 28 S 6.213820 6.686552 6.569140 6.718397 4.139694 29 O 7.630160 8.266534 7.515675 8.243100 5.265399 30 O 7.635084 8.097011 7.937662 8.155612 5.468992 31 F 6.424168 7.280535 6.338772 6.770958 3.624409 32 F 6.274028 6.906082 6.698069 6.519484 3.849137 11 12 13 14 15 11 H 0.000000 12 H 1.780817 0.000000 13 H 1.780357 1.781338 0.000000 14 C 3.153890 3.330565 3.923427 0.000000 15 H 3.479901 3.192117 4.238134 1.090164 0.000000 16 H 4.132966 4.268138 4.689420 1.094939 1.760073 17 C 3.099606 3.923310 4.408219 1.532002 2.174914 18 H 3.438235 4.545609 4.625274 2.164634 3.071731 19 H 2.365484 3.399434 3.948114 2.164043 2.572254 20 C 4.427387 5.066653 5.830440 2.517668 2.701422 21 H 4.572310 4.902180 5.972961 2.777765 2.513592 22 H 4.845493 5.733758 6.403099 3.474784 3.728460 23 H 5.240240 5.775613 6.470974 2.775023 3.006233 24 N 3.221683 2.578357 4.235843 3.218945 2.486067 25 O 2.944655 3.559014 4.586728 4.116669 3.950080 26 O 4.822837 3.596710 5.153846 3.547091 2.517729 27 S 3.448922 3.296284 4.752643 4.356552 3.845547 28 S 4.462780 3.255863 5.013432 4.051997 3.076931 29 O 4.892290 4.617217 6.148816 5.532310 4.879120 30 O 5.677518 4.543735 6.324249 5.335871 4.322718 31 F 3.358309 2.928229 4.231123 5.193164 4.768409 32 F 4.383864 2.781937 4.431860 4.815961 4.033118 16 17 18 19 20 16 H 0.000000 17 C 2.181720 0.000000 18 H 2.476244 1.094008 0.000000 19 H 3.075837 1.090726 1.763470 0.000000 20 C 2.849669 1.528389 2.163135 2.139745 0.000000 21 H 3.248110 2.170397 3.073222 2.479381 1.093992 22 H 3.833646 2.172895 2.496289 2.484105 1.093404 23 H 2.670398 2.182628 2.539460 3.064360 1.094476 24 N 4.182501 3.469230 4.496869 2.993158 3.824504 25 O 5.157638 3.399416 4.143294 2.413908 3.752358 26 O 4.021344 4.574521 5.549382 4.636557 4.802591 27 S 5.393236 4.092513 5.021449 3.282451 4.347212 28 S 4.803693 4.711696 5.750917 4.448651 4.937632 29 O 6.496917 5.232010 6.199934 4.507251 5.138716 30 O 6.054012 5.818560 6.896993 5.506761 5.766480 31 F 6.267035 5.127690 5.933297 4.223376 5.723580 32 F 5.613246 5.594626 6.520120 5.188423 6.167078 21 22 23 24 25 21 H 0.000000 22 H 1.767221 0.000000 23 H 1.770005 1.768962 0.000000 24 N 3.161764 4.467444 4.609169 0.000000 25 O 3.434386 3.791480 4.828676 2.457016 0.000000 26 O 4.122652 5.756445 5.105439 2.455736 4.879708 27 S 3.717855 4.633249 5.324578 1.597502 1.446696 28 S 4.144050 5.714262 5.505948 1.592501 3.977239 29 O 4.320575 5.317888 6.065697 2.590003 2.511623 30 O 4.812013 6.423643 6.338007 2.594325 4.572161 31 F 5.218257 6.038770 6.695556 2.528432 2.445218 32 F 5.523549 6.927415 6.789134 2.525376 4.571325 26 27 28 29 30 26 O 0.000000 27 S 3.976461 0.000000 28 S 1.448392 2.812858 0.000000 29 O 4.546648 1.447465 3.245498 0.000000 30 O 2.512226 3.221221 1.447648 2.975494 0.000000 31 F 4.583512 1.650501 3.338604 2.438113 3.779923 32 F 2.444581 3.406219 1.655790 3.980981 2.438100 31 32 31 F 0.000000 32 F 3.076447 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.610860 -0.439714 -0.404344 2 6 0 -2.692457 -2.206302 -0.052047 3 1 0 -1.712796 -2.549447 0.287471 4 1 0 -3.431013 -2.389765 0.730545 5 1 0 -2.977997 -2.746849 -0.956576 6 6 0 -4.249817 0.150227 -0.873723 7 1 0 -4.923293 0.087685 -0.017306 8 1 0 -4.184461 1.186833 -1.209542 9 1 0 -4.637891 -0.464909 -1.687719 10 6 0 -1.498586 -0.179825 -1.802570 11 1 0 -1.272766 0.880644 -1.916017 12 1 0 -0.578056 -0.736319 -1.643775 13 1 0 -1.996222 -0.542431 -2.704142 14 6 0 -2.073673 0.417821 1.099172 15 1 0 -1.162486 -0.083702 1.425776 16 1 0 -2.846507 0.208418 1.846011 17 6 0 -1.844824 1.924849 0.945790 18 1 0 -2.796171 2.428165 0.749668 19 1 0 -1.187118 2.118989 0.097607 20 6 0 -1.195322 2.503435 2.202516 21 1 0 -0.219098 2.042253 2.378918 22 1 0 -1.041986 3.581217 2.100505 23 1 0 -1.813735 2.334011 3.089499 24 7 0 1.004577 0.084112 0.219044 25 8 0 1.043634 2.318144 -0.802968 26 8 0 0.550829 -1.923813 1.558069 27 16 0 1.884881 1.166821 -0.558656 28 16 0 1.571875 -1.312547 0.732441 29 8 0 3.247593 1.338700 -0.101895 30 8 0 2.960609 -1.350200 1.139484 31 9 0 2.058182 0.473139 -2.046247 32 9 0 1.554163 -2.222044 -0.651084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5002677 0.2817615 0.2438869 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1850.7376022232 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1850.6662906974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1850.6901576334 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003103 -0.002073 0.002393 Ang= -0.51 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17511168. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 4.27D-15 for 2405 853. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-10 for 2252 2234. Iteration 2 A*A^-1 deviation from unit magnitude is 2.44D-15 for 524. Iteration 2 A*A^-1 deviation from orthogonality is 2.30D-15 for 1391 513. Iteration 2 A^-1*A deviation from unit magnitude is 8.88D-16 for 347. Iteration 2 A^-1*A deviation from orthogonality is 3.53D-16 for 2356 722. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04248 SCF Done: E(RB3LYP) = -1931.62363868 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.98 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000580641 0.000089076 -0.000098375 2 6 -0.000032491 0.000210423 -0.000108330 3 1 -0.000085970 -0.000054939 0.000132946 4 1 -0.000001347 -0.000045968 0.000051419 5 1 -0.000029589 -0.000041787 0.000046826 6 6 0.000036943 0.000299939 -0.000072910 7 1 -0.000021386 -0.000053051 -0.000030512 8 1 -0.000033986 -0.000026323 0.000055614 9 1 -0.000008308 0.000013348 -0.000040414 10 6 0.000265181 0.000160883 0.000828287 11 1 -0.000118678 0.000052349 -0.000179392 12 1 0.000181998 -0.000224104 -0.000388482 13 1 0.000087700 -0.000151915 -0.000131068 14 6 0.000010592 -0.000463160 -0.000148870 15 1 0.000411232 0.000299828 0.000043642 16 1 0.000019124 0.000057236 0.000096072 17 6 0.000983540 -0.000118420 0.000785612 18 1 -0.000035043 -0.000077971 -0.000171587 19 1 -0.000870097 -0.000164828 -0.000593718 20 6 0.000036758 0.000061524 -0.000298873 21 1 -0.000031213 0.000064851 0.000036994 22 1 0.000034845 0.000015211 -0.000042480 23 1 -0.000050538 -0.000010805 -0.000008967 24 7 0.000759091 0.000436678 -0.000245573 25 8 0.000785312 -0.000157284 0.000237636 26 8 0.000166127 -0.000134063 -0.000662304 27 16 -0.001854125 -0.000569870 -0.000146484 28 16 -0.000923457 -0.000861242 -0.000775339 29 8 0.000627265 0.000360125 0.000393058 30 8 0.000628929 0.000092357 0.000383163 31 9 -0.000059912 -0.000016319 0.000093540 32 9 -0.000297856 0.000958222 0.000958872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001854125 RMS 0.000411004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181620 RMS 0.000190132 Search for a local minimum. Step number 12 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -1.38D-04 DEPred=-3.07D-05 R= 4.48D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.9364D-01 4.3691D-01 Trust test= 4.48D+00 RLast= 1.46D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00304 0.00373 0.00470 0.00536 Eigenvalues --- 0.00681 0.00906 0.01068 0.01302 0.01914 Eigenvalues --- 0.02181 0.02588 0.02932 0.03425 0.03631 Eigenvalues --- 0.03852 0.04088 0.04509 0.04675 0.04860 Eigenvalues --- 0.05192 0.05393 0.05430 0.05481 0.05608 Eigenvalues --- 0.05762 0.06120 0.06172 0.06366 0.06492 Eigenvalues --- 0.06794 0.06891 0.07408 0.07631 0.08526 Eigenvalues --- 0.09006 0.09733 0.10373 0.10912 0.10938 Eigenvalues --- 0.11539 0.11695 0.12383 0.13383 0.13692 Eigenvalues --- 0.14205 0.14422 0.15930 0.15997 0.16009 Eigenvalues --- 0.16047 0.16051 0.16124 0.16371 0.17394 Eigenvalues --- 0.17957 0.18276 0.18978 0.20766 0.21947 Eigenvalues --- 0.24559 0.24897 0.25002 0.26036 0.29143 Eigenvalues --- 0.29616 0.30302 0.32721 0.33486 0.34126 Eigenvalues --- 0.34233 0.34357 0.34554 0.34574 0.34646 Eigenvalues --- 0.34669 0.34698 0.34703 0.34726 0.34742 Eigenvalues --- 0.34944 0.36324 0.36721 0.42526 0.47274 Eigenvalues --- 0.50979 0.81403 0.92361 1.00658 1.02724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.34030752D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42033 0.51707 -1.39531 0.22118 0.23673 Iteration 1 RMS(Cart)= 0.01899688 RMS(Int)= 0.00043644 Iteration 2 RMS(Cart)= 0.00031008 RMS(Int)= 0.00027683 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00027683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40759 -0.00002 -0.00340 0.00157 -0.00175 3.40584 R2 3.40912 0.00010 -0.00261 0.00055 -0.00206 3.40707 R3 3.41185 0.00005 -0.00027 0.00060 0.00036 3.41221 R4 3.42478 -0.00017 -0.00167 -0.00016 -0.00184 3.42295 R5 2.06383 0.00005 -0.00083 0.00087 0.00027 2.06410 R6 2.06281 0.00004 0.00002 0.00016 0.00018 2.06299 R7 2.06309 -0.00001 0.00027 -0.00025 0.00002 2.06311 R8 5.04590 0.00003 0.02079 -0.00819 0.01277 5.05867 R9 2.06226 0.00000 -0.00009 0.00002 -0.00007 2.06218 R10 2.06283 -0.00006 0.00001 -0.00015 -0.00014 2.06269 R11 2.06282 0.00003 0.00015 0.00016 0.00031 2.06313 R12 2.06011 0.00006 -0.00016 0.00031 0.00015 2.06027 R13 2.05475 0.00004 0.00023 -0.00003 0.00010 2.05485 R14 2.06314 0.00013 0.00089 -0.00017 0.00072 2.06386 R15 5.25710 -0.00012 0.02481 -0.01035 0.01435 5.27145 R16 2.06011 -0.00003 0.00016 0.00002 -0.00006 2.06005 R17 2.06913 0.00004 0.00059 -0.00026 0.00034 2.06947 R18 2.89506 -0.00007 -0.00125 -0.00016 -0.00192 2.89314 R19 4.69799 -0.00018 -0.00622 -0.01078 -0.01673 4.68126 R20 4.75782 -0.00008 -0.00184 -0.01056 -0.01269 4.74513 R21 2.06738 0.00004 0.00065 -0.00024 0.00041 2.06779 R22 2.06117 -0.00015 -0.00042 -0.00010 -0.00096 2.06021 R23 2.88824 -0.00021 -0.00116 0.00003 -0.00113 2.88711 R24 4.56162 0.00012 -0.01658 -0.00766 -0.02459 4.53704 R25 2.06735 -0.00005 -0.00020 0.00001 -0.00018 2.06716 R26 2.06623 0.00002 0.00002 0.00020 0.00021 2.06645 R27 2.06826 0.00003 0.00012 0.00014 0.00026 2.06852 R28 3.01884 -0.00088 -0.00376 -0.00074 -0.00394 3.01490 R29 3.00939 -0.00011 -0.00354 0.00000 -0.00329 3.00610 R30 2.73386 -0.00059 -0.00124 -0.00019 -0.00115 2.73271 R31 2.73706 -0.00045 -0.00193 0.00038 -0.00141 2.73566 R32 2.73531 0.00077 0.00279 -0.00029 0.00249 2.73781 R33 3.11900 -0.00009 -0.00179 0.00024 -0.00155 3.11745 R34 2.73566 0.00073 0.00298 -0.00036 0.00262 2.73827 R35 3.12899 -0.00118 -0.00551 -0.00077 -0.00629 3.12270 A1 1.90720 -0.00001 -0.00110 0.00208 0.00107 1.90827 A2 1.89674 0.00007 0.00221 -0.00061 0.00155 1.89829 A3 1.89114 -0.00002 -0.00025 -0.00154 -0.00184 1.88930 A4 1.88717 0.00008 0.00331 -0.00018 0.00308 1.89025 A5 1.90753 0.00012 0.00352 0.00076 0.00432 1.91185 A6 1.97335 -0.00023 -0.00762 -0.00040 -0.00800 1.96534 A7 1.90494 0.00000 0.00016 -0.00058 -0.00052 1.90442 A8 1.91276 0.00005 -0.00125 0.00126 0.00007 1.91283 A9 1.91244 0.00006 0.00197 -0.00065 0.00131 1.91374 A10 1.90840 -0.00003 0.00094 -0.00085 0.00014 1.90854 A11 1.91411 -0.00004 -0.00025 0.00038 0.00014 1.91425 A12 1.91114 -0.00003 -0.00158 0.00045 -0.00113 1.91001 A13 2.55848 0.00001 -0.00208 -0.00052 -0.00268 2.55580 A14 1.91531 -0.00001 0.00054 -0.00078 -0.00024 1.91507 A15 1.91366 0.00005 0.00132 0.00076 0.00208 1.91574 A16 1.90998 0.00000 -0.00042 -0.00057 -0.00099 1.90900 A17 1.91006 -0.00001 0.00010 0.00021 0.00031 1.91037 A18 1.91081 -0.00002 -0.00063 0.00004 -0.00059 1.91023 A19 1.90393 -0.00001 -0.00093 0.00034 -0.00059 1.90334 A20 1.92647 -0.00001 -0.00050 0.00053 0.00000 1.92648 A21 1.91217 0.00020 0.00117 0.00229 0.00354 1.91571 A22 1.88695 0.00002 0.00266 -0.00106 0.00161 1.88856 A23 1.91526 -0.00006 0.00365 -0.00136 0.00231 1.91757 A24 1.90876 -0.00004 -0.00282 0.00005 -0.00276 1.90599 A25 1.91400 -0.00012 -0.00433 -0.00045 -0.00479 1.90921 A26 2.91449 -0.00037 0.01197 0.00059 0.01245 2.92695 A27 1.85314 0.00021 -0.00403 0.00123 -0.00252 1.85063 A28 1.84020 0.00010 0.00462 -0.00050 0.00399 1.84419 A29 2.01161 -0.00036 0.00166 -0.00252 -0.00092 2.01069 A30 1.87299 -0.00011 -0.00281 0.00154 -0.00108 1.87191 A31 1.93658 0.00010 0.00077 -0.00030 -0.00022 1.93636 A32 1.94105 0.00008 -0.00051 0.00082 0.00075 1.94180 A33 2.15568 0.00009 0.00269 0.00071 0.00316 2.15884 A34 2.74079 -0.00016 0.00998 -0.00161 0.00812 2.74891 A35 1.02589 -0.00002 0.00108 0.00259 0.00372 1.02960 A36 1.91837 -0.00024 0.00196 -0.00394 -0.00144 1.91692 A37 1.92093 0.00004 -0.00294 0.00238 -0.00221 1.91871 A38 1.93215 0.00039 -0.00075 0.00309 0.00273 1.93488 A39 1.87871 -0.00008 -0.00025 -0.00275 -0.00256 1.87615 A40 1.92068 0.00000 -0.00175 -0.00014 -0.00225 1.91843 A41 1.89208 -0.00012 0.00371 0.00128 0.00565 1.89772 A42 2.61009 -0.00070 -0.02403 -0.00714 -0.03203 2.57807 A43 1.93073 0.00012 0.00206 0.00181 0.00387 1.93460 A44 1.93481 -0.00005 0.00150 -0.00078 0.00071 1.93553 A45 1.94728 -0.00007 -0.00065 -0.00107 -0.00171 1.94557 A46 1.88120 -0.00004 -0.00136 0.00052 -0.00085 1.88034 A47 1.88417 -0.00001 -0.00071 -0.00059 -0.00129 1.88288 A48 1.88329 0.00005 -0.00099 0.00013 -0.00086 1.88243 A49 2.43780 -0.00024 -0.00276 0.00170 -0.00123 2.43657 A50 1.66577 -0.00008 -0.00101 -0.00122 -0.00236 1.66341 A51 2.15921 0.00032 0.00407 0.00007 0.00441 2.16363 A52 1.99184 -0.00006 -0.00302 0.00016 -0.00416 1.98768 A53 1.12558 0.00002 -0.00523 0.00205 -0.00304 1.12254 A54 2.01004 0.00020 0.01441 0.00522 0.01956 2.02960 A55 1.71259 -0.00004 -0.00322 -0.00139 -0.00449 1.70811 A56 1.87670 0.00043 0.00506 -0.00036 0.00474 1.88144 A57 2.03269 -0.00008 -0.00073 -0.00051 -0.00152 2.03117 A58 1.78419 -0.00007 -0.00227 0.00093 -0.00103 1.78317 A59 2.10161 -0.00028 -0.00245 -0.00062 -0.00301 2.09860 A60 1.81659 -0.00018 -0.00057 0.00025 -0.00036 1.81622 A61 1.80850 0.00017 0.00039 0.00081 0.00120 1.80969 A62 1.87840 0.00014 0.00291 -0.00006 0.00277 1.88117 A63 2.04338 -0.00002 -0.00234 0.00056 -0.00174 2.04165 A64 1.78089 -0.00018 0.00032 -0.00089 -0.00051 1.78038 A65 2.10019 -0.00005 -0.00162 0.00012 -0.00148 2.09871 A66 1.81002 -0.00007 0.00006 -0.00045 -0.00045 1.80956 A67 1.80381 0.00015 0.00113 0.00040 0.00153 1.80534 A68 1.58380 0.00032 -0.00822 0.00176 -0.00664 1.57717 D1 -3.08495 -0.00002 -0.00526 -0.00104 -0.00638 -3.09133 D2 -0.99546 -0.00003 -0.00477 -0.00167 -0.00649 -1.00195 D3 1.10197 -0.00001 -0.00626 -0.00075 -0.00703 1.09495 D4 1.14256 -0.00015 -0.00988 -0.00164 -0.01160 1.13097 D5 -3.05114 -0.00016 -0.00940 -0.00228 -0.01170 -3.06284 D6 -0.95370 -0.00014 -0.01089 -0.00135 -0.01224 -0.96595 D7 -1.00802 0.00010 -0.00180 0.00017 -0.00164 -1.00965 D8 1.08147 0.00009 -0.00131 -0.00046 -0.00174 1.07972 D9 -3.10428 0.00011 -0.00280 0.00047 -0.00228 -3.10656 D10 1.16727 -0.00007 -0.00911 -0.00677 -0.01587 1.15140 D11 -3.01746 -0.00006 -0.00783 -0.00652 -0.01434 -3.03180 D12 -0.92982 -0.00004 -0.00841 -0.00599 -0.01439 -0.94422 D13 -3.05424 0.00005 -0.00519 -0.00644 -0.01164 -3.06587 D14 -0.95579 0.00006 -0.00391 -0.00619 -0.01010 -0.96589 D15 1.13186 0.00008 -0.00449 -0.00566 -0.01016 1.12170 D16 -0.89946 -0.00011 -0.01024 -0.00657 -0.01682 -0.91628 D17 1.19899 -0.00010 -0.00896 -0.00632 -0.01528 1.18371 D18 -2.99655 -0.00008 -0.00954 -0.00579 -0.01534 -3.01189 D19 -2.94645 -0.00007 -0.01496 -0.00308 -0.01798 -2.96443 D20 -0.83549 -0.00002 -0.00985 -0.00295 -0.01281 -0.84830 D21 1.24964 -0.00003 -0.01286 -0.00280 -0.01560 1.23404 D22 1.26838 -0.00014 -0.01672 -0.00511 -0.02187 1.24651 D23 -2.90384 -0.00009 -0.01161 -0.00498 -0.01670 -2.92054 D24 -0.81871 -0.00009 -0.01462 -0.00483 -0.01949 -0.83821 D25 -0.84606 -0.00019 -0.01863 -0.00569 -0.02432 -0.87038 D26 1.26490 -0.00014 -0.01352 -0.00556 -0.01915 1.24575 D27 -2.93315 -0.00015 -0.01653 -0.00541 -0.02195 -2.95510 D28 0.91044 0.00000 -0.00028 0.00170 0.00150 0.91194 D29 -1.07360 -0.00001 0.00249 -0.00034 0.00205 -1.07155 D30 3.06200 0.00004 -0.00125 0.00058 -0.00129 3.06071 D31 2.98716 0.00004 0.00026 0.00374 0.00419 2.99135 D32 1.00312 0.00003 0.00303 0.00170 0.00474 1.00787 D33 -1.14447 0.00008 -0.00072 0.00262 0.00141 -1.14306 D34 -1.19315 0.00007 0.00197 0.00378 0.00585 -1.18730 D35 3.10600 0.00006 0.00474 0.00174 0.00640 3.11240 D36 0.95841 0.00011 0.00100 0.00266 0.00307 0.96148 D37 0.53040 -0.00001 0.00027 0.00027 0.00062 0.53102 D38 -1.56177 -0.00005 0.00113 -0.00040 0.00077 -1.56101 D39 2.62563 0.00004 0.00263 -0.00065 0.00199 2.62762 D40 0.01393 -0.00003 0.00067 -0.00018 0.00049 0.01442 D41 -1.50566 0.00011 0.01417 0.00311 0.01748 -1.48818 D42 -0.21600 -0.00003 0.00382 0.00216 0.00607 -0.20993 D43 1.90174 0.00005 0.00637 0.00341 0.00982 1.91156 D44 -2.28442 -0.00011 0.00252 0.00234 0.00487 -2.27955 D45 -0.76303 0.00002 0.00885 0.00345 0.01246 -0.75058 D46 1.23192 0.00001 0.01945 0.00311 0.02279 1.25471 D47 -0.30815 -0.00006 0.00482 -0.00440 0.00037 -0.30777 D48 -3.08989 0.00018 0.02163 0.00378 0.02570 -3.06419 D49 1.65323 0.00011 0.00700 -0.00373 0.00328 1.65651 D50 -0.96605 0.00026 0.01966 0.00560 0.02579 -0.94026 D51 -2.50611 0.00019 0.00503 -0.00191 0.00338 -2.50273 D52 1.16697 -0.00011 0.01502 -0.00123 0.01382 1.18079 D53 -0.89931 0.00011 0.01588 0.00310 0.01917 -0.88014 D54 -2.99072 -0.00002 0.01368 -0.00199 0.01183 -2.97889 D55 -3.00955 -0.00002 0.01157 -0.00167 0.00965 -2.99990 D56 1.20735 0.00020 0.01243 0.00266 0.01501 1.22235 D57 -0.88406 0.00007 0.01022 -0.00243 0.00766 -0.87640 D58 -0.92604 -0.00004 0.00819 0.00061 0.00864 -0.91740 D59 -2.99233 0.00018 0.00905 0.00494 0.01399 -2.97834 D60 1.19945 0.00005 0.00684 -0.00016 0.00665 1.20610 D61 0.68458 0.00004 -0.01837 -0.00303 -0.02123 0.66336 D62 -2.68623 0.00011 -0.01603 -0.00016 -0.01605 -2.70227 D63 -2.93052 -0.00016 -0.00634 -0.00429 -0.01051 -2.94103 D64 -0.01814 -0.00009 -0.00399 -0.00142 -0.00534 -0.02348 D65 -0.17381 0.00006 -0.00488 0.00310 -0.00177 -0.17558 D66 1.81708 0.00030 0.01277 0.00941 0.02223 1.83931 D67 -1.97083 -0.00014 -0.01325 -0.00474 -0.01813 -1.98896 D68 0.02006 0.00010 0.00440 0.00157 0.00587 0.02593 D69 -1.48848 -0.00024 -0.05138 -0.00452 -0.05543 -1.54391 D70 2.70418 0.00008 -0.05197 0.00053 -0.05089 2.65329 D71 0.62708 0.00019 -0.05180 0.00153 -0.04988 0.57720 D72 1.06776 0.00009 -0.00536 -0.00359 -0.00963 1.05814 D73 -3.12953 0.00009 -0.00477 -0.00227 -0.00771 -3.13724 D74 -1.03006 0.00007 -0.00544 -0.00336 -0.00946 -1.03952 D75 -3.09129 0.00004 -0.00455 -0.00658 -0.01114 -3.10243 D76 -1.00540 0.00004 -0.00396 -0.00527 -0.00922 -1.01462 D77 1.09408 0.00002 -0.00462 -0.00635 -0.01098 1.08309 D78 -1.04086 -0.00013 -0.00366 -0.00923 -0.01221 -1.05307 D79 1.04503 -0.00013 -0.00306 -0.00791 -0.01029 1.03474 D80 -3.13868 -0.00015 -0.00373 -0.00900 -0.01205 3.13246 D81 0.93504 0.00031 0.04421 0.00187 0.04552 0.98056 D82 -0.23026 -0.00020 0.00355 -0.00085 0.00266 -0.22759 D83 2.18897 -0.00024 0.00466 -0.00272 0.00174 2.19071 D84 -2.13686 -0.00012 0.00339 -0.00139 0.00187 -2.13498 D85 -3.09646 -0.00022 0.00151 -0.00428 -0.00273 -3.09919 D86 -0.67724 -0.00026 0.00263 -0.00616 -0.00365 -0.68088 D87 1.28012 -0.00014 0.00135 -0.00482 -0.00352 1.27661 D88 0.02830 0.00014 0.00621 0.00219 0.00836 0.03666 D89 -2.40199 0.00009 0.00792 0.00147 0.00934 -2.39265 D90 1.92688 0.00004 0.00736 0.00131 0.00858 1.93546 D91 2.99220 0.00011 0.00692 0.00476 0.01157 3.00377 D92 0.56190 0.00005 0.00863 0.00403 0.01256 0.57446 D93 -1.39241 0.00000 0.00807 0.00387 0.01179 -1.38061 D94 0.03143 -0.00010 -0.00832 -0.00114 -0.01015 0.02128 D95 -2.35374 -0.00018 -0.01049 0.00076 -0.01011 -2.36385 D96 1.91553 -0.00010 -0.00923 -0.00013 -0.00970 1.90583 D97 1.11633 -0.00015 -0.01393 -0.00083 -0.01503 1.10130 D98 -2.76413 -0.00007 -0.01596 0.00013 -0.01609 -2.78022 D99 -0.76201 0.00003 -0.01533 0.00036 -0.01527 -0.77727 D100 -0.02810 -0.00014 -0.00616 -0.00217 -0.00825 -0.03635 D101 2.37463 -0.00007 -0.00819 -0.00121 -0.00931 2.36531 D102 -1.90643 0.00004 -0.00756 -0.00098 -0.00850 -1.91493 D103 -0.49796 -0.00006 -0.01231 -0.00326 -0.01562 -0.51358 D104 1.45256 0.00000 -0.00903 -0.00379 -0.01295 1.43961 D105 -2.62613 -0.00001 -0.01030 -0.00368 -0.01410 -2.64024 Item Value Threshold Converged? Maximum Force 0.001182 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.086639 0.001800 NO RMS Displacement 0.019163 0.001200 NO Predicted change in Energy=-8.004417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.553320 0.288931 -0.040452 2 6 0 -0.599025 -1.460906 0.388789 3 1 0 0.377216 -1.759549 0.777158 4 1 0 -1.359766 -1.630667 1.153141 5 1 0 -0.837708 -2.050461 -0.498553 6 6 0 -2.185675 0.808517 -0.602634 7 1 0 -2.896039 0.748819 0.223603 8 1 0 -2.140103 1.835554 -0.969444 9 1 0 -2.514750 0.154948 -1.412883 10 6 0 0.614991 0.523887 -1.397015 11 1 0 0.799308 1.586060 -1.559652 12 1 0 1.549746 0.017252 -1.169097 13 1 0 0.179663 0.092268 -2.300886 14 6 0 -0.096699 1.224784 1.441658 15 1 0 0.815702 0.763399 1.819861 16 1 0 -0.887999 1.026212 2.172203 17 6 0 0.097876 2.728399 1.229059 18 1 0 -0.861625 3.196667 0.989447 19 1 0 0.766574 2.901059 0.385491 20 6 0 0.698989 3.380453 2.473101 21 1 0 1.678049 2.950365 2.703472 22 1 0 0.834142 4.455223 2.323488 23 1 0 0.056530 3.241610 3.348397 24 7 0 3.023134 0.977062 0.716147 25 8 0 3.020848 3.170506 -0.395505 26 8 0 2.578260 -1.003034 2.099683 27 16 0 3.891781 2.064998 -0.063090 28 16 0 3.616128 -0.374155 1.310365 29 8 0 5.223218 2.314027 0.450953 30 8 0 4.980578 -0.335386 1.796644 31 9 0 4.164765 1.320731 -1.509810 32 9 0 3.715122 -1.327442 -0.035767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802294 0.000000 3 H 2.393878 1.092276 0.000000 4 H 2.399974 1.091686 1.781876 0.000000 5 H 2.400726 1.091751 1.785528 1.782376 0.000000 6 C 1.802942 2.941199 3.881649 3.116807 3.162531 7 H 2.401990 3.191621 4.160833 2.980961 3.548832 8 H 2.402697 3.884117 4.723588 4.138717 4.125420 9 H 2.397650 3.086585 4.101835 3.332699 2.917585 10 C 1.805663 2.932973 3.161905 3.878796 3.089472 11 H 2.412491 3.877597 4.102675 4.729500 4.126747 12 H 2.402194 3.037956 2.884399 4.071079 3.228777 13 H 2.384428 3.202039 3.597584 4.155556 2.979050 14 C 1.811346 2.928104 3.093929 3.135630 3.878239 15 H 2.357988 2.999492 2.764917 3.302837 4.003326 16 H 2.356149 3.074057 3.362645 2.884451 4.074480 17 C 2.826079 4.329203 4.519283 4.596949 5.166959 18 H 3.100108 4.703480 5.113107 4.855727 5.454087 19 H 2.957493 4.570734 4.693215 5.064301 5.279470 20 C 4.176570 5.428440 5.422120 5.576028 6.378636 21 H 4.426213 5.477421 5.252251 5.711191 6.449051 22 H 4.987109 6.387301 6.420538 6.574268 7.285803 23 H 4.535916 5.594881 5.632557 5.528484 6.603386 24 N 3.719810 4.378457 3.807051 5.118694 5.054453 25 O 4.604804 5.930310 5.715712 6.681268 6.492886 26 O 4.007012 3.637574 2.676935 4.098525 4.417779 27 S 4.786841 5.727437 5.261686 6.535740 6.284481 28 S 4.432684 4.449477 3.562888 5.134497 5.091055 29 O 6.140919 6.939200 6.339098 7.706449 7.528953 30 O 5.864189 5.863516 4.925295 6.503215 6.485511 31 F 5.048163 5.834028 5.391092 6.806064 6.116561 32 F 4.564239 4.337041 3.462539 5.221104 4.633053 6 7 8 9 10 6 C 0.000000 7 H 1.091260 0.000000 8 H 1.091528 1.782075 0.000000 9 H 1.091763 1.782175 1.778043 0.000000 10 C 2.925027 3.873542 3.081207 3.151452 0.000000 11 H 3.229640 4.187667 3.008443 3.612839 1.090246 12 H 3.860097 4.715910 4.118383 4.074128 1.087379 13 H 2.998648 4.032870 3.192663 2.837664 1.092148 14 C 2.952325 3.089741 3.218998 3.891005 3.009289 15 H 3.857302 4.040454 4.203156 4.681106 3.232018 16 H 3.071005 2.811799 3.477462 4.032153 3.905205 17 C 3.500808 3.727359 3.261770 4.519770 3.467499 18 H 3.160868 3.273730 2.706360 4.213794 3.875480 19 H 3.751120 4.251244 3.379338 4.641375 2.975105 20 C 4.939260 4.990989 4.722105 5.986057 4.810907 21 H 5.517809 5.649676 5.414001 6.506789 4.881791 22 H 5.565963 5.662261 5.152882 6.608170 5.417156 23 H 5.153453 4.969508 5.044397 6.229667 5.496984 24 N 5.375805 5.944014 5.498840 5.989724 3.235733 25 O 5.720994 6.423193 5.361616 6.385256 3.714265 26 O 5.768822 6.046206 6.303973 6.294266 4.291015 27 S 6.229392 6.920189 6.103913 6.820108 3.858981 28 S 6.222475 6.697047 6.573777 6.729316 4.140435 29 O 7.633367 8.271873 7.514317 8.246918 5.277816 30 O 7.643312 8.105001 7.941557 8.168319 5.476874 31 F 6.435326 7.292925 6.348890 6.781178 3.639860 32 F 6.301036 6.934377 6.720116 6.550209 3.858915 11 12 13 14 15 11 H 0.000000 12 H 1.782372 0.000000 13 H 1.778989 1.778680 0.000000 14 C 3.152968 3.314356 3.919898 0.000000 15 H 3.478239 3.166927 4.223212 1.090133 0.000000 16 H 4.133663 4.257333 4.692619 1.095117 1.759492 17 C 3.094164 3.899923 4.406403 1.530985 2.173832 18 H 3.442478 4.536816 4.641967 2.162852 3.069821 19 H 2.348164 3.368448 3.930698 2.161164 2.574766 20 C 4.415088 5.029962 5.820035 2.518711 2.699873 21 H 4.561550 4.859671 5.954618 2.778406 2.511420 22 H 4.828259 5.692612 6.391287 3.475605 3.726063 23 H 5.232734 5.747515 6.468996 2.779699 3.009035 24 N 3.239682 2.578032 4.239183 3.212646 2.477215 25 O 2.966639 3.564491 4.601995 4.108540 3.945210 26 O 4.822739 3.575437 5.130103 3.542820 2.511015 27 S 3.468785 3.301763 4.762270 4.344905 3.834309 28 S 4.473691 3.251286 5.006793 4.044617 3.065290 29 O 4.913598 4.625379 6.160055 5.519915 4.868732 30 O 5.695585 4.548689 6.326249 5.323428 4.307442 31 F 3.376268 2.941678 4.244522 5.184636 4.755371 32 F 4.394621 2.789532 4.432360 4.819401 4.027606 16 17 18 19 20 16 H 0.000000 17 C 2.181493 0.000000 18 H 2.471939 1.094227 0.000000 19 H 3.073272 1.090218 1.761585 0.000000 20 C 2.855087 1.527793 2.161140 2.143013 0.000000 21 H 3.251033 2.172581 3.073841 2.491236 1.093895 22 H 3.840153 2.172966 2.497851 2.485120 1.093518 23 H 2.680216 2.180984 2.531734 3.065771 1.094611 24 N 4.173664 3.447809 4.482487 2.983816 3.776880 25 O 5.144920 3.373193 4.122181 2.400897 3.696486 26 O 4.017219 4.564414 5.541021 4.632774 4.783937 27 S 5.377909 4.062445 4.998338 3.266059 4.284461 28 S 4.794888 4.691539 5.736203 4.438735 4.894766 29 O 6.478282 5.200604 6.172062 4.495616 5.069023 30 O 6.036157 5.792210 6.874467 5.497613 5.709383 31 F 6.258944 5.101227 5.918616 4.199679 5.667242 32 F 5.621703 5.579794 6.516536 5.172196 6.128275 21 22 23 24 25 21 H 0.000000 22 H 1.766683 0.000000 23 H 1.769202 1.768609 0.000000 24 N 3.106870 4.412804 4.567018 0.000000 25 O 3.384558 3.718213 4.775881 2.459059 0.000000 26 O 4.099305 5.734510 5.092682 2.456190 4.882651 27 S 3.652170 4.556104 5.266100 1.595419 1.446088 28 S 4.092594 5.664694 5.467912 1.590762 3.978564 29 O 4.248175 5.230210 5.995853 2.588083 2.510075 30 O 4.746071 6.357707 6.280850 2.592601 4.575733 31 F 5.156666 5.967601 6.646017 2.525136 2.443744 32 F 5.472909 6.877888 6.761220 2.520905 4.565410 26 27 28 29 30 26 O 0.000000 27 S 3.976901 0.000000 28 S 1.447647 2.812797 0.000000 29 O 4.551594 1.448785 3.247714 0.000000 30 O 2.511716 3.225822 1.449032 2.981467 0.000000 31 F 4.576607 1.649682 3.335720 2.439580 3.786940 32 F 2.440869 3.397147 1.652461 3.971341 2.437885 31 32 31 F 0.000000 32 F 3.063953 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628399 -0.424280 -0.395506 2 6 0 -2.730878 -2.189744 -0.047801 3 1 0 -1.751558 -2.547650 0.277623 4 1 0 -3.461587 -2.365161 0.744078 5 1 0 -3.036732 -2.724305 -0.949255 6 6 0 -4.260912 0.190051 -0.851685 7 1 0 -4.933593 0.119311 0.004670 8 1 0 -4.187456 1.231150 -1.171291 9 1 0 -4.656165 -0.408426 -1.674817 10 6 0 -1.515932 -0.171564 -1.795138 11 1 0 -1.292875 0.888731 -1.916194 12 1 0 -0.594711 -0.727375 -1.637595 13 1 0 -2.011846 -0.539501 -2.695960 14 6 0 -2.061856 0.417401 1.105019 15 1 0 -1.153887 -0.099741 1.415735 16 1 0 -2.825917 0.216178 1.863307 17 6 0 -1.811473 1.920255 0.954498 18 1 0 -2.759628 2.439388 0.784687 19 1 0 -1.176212 2.106314 0.088241 20 6 0 -1.124423 2.484458 2.196991 21 1 0 -0.155504 2.003065 2.358428 22 1 0 -0.949262 3.558732 2.091937 23 1 0 -1.730519 2.329485 3.095214 24 7 0 1.006491 0.075907 0.216357 25 8 0 1.048536 2.319744 -0.788830 26 8 0 0.540389 -1.949802 1.524835 27 16 0 1.884610 1.163814 -0.552232 28 16 0 1.566691 -1.326552 0.716166 29 8 0 3.248409 1.331418 -0.092950 30 8 0 2.952872 -1.368775 1.136182 31 9 0 2.056256 0.481144 -2.044194 32 9 0 1.560232 -2.215516 -0.676791 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5023038 0.2819687 0.2436435 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.7138536867 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1851.6424262253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.6662538750 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003358 -0.002190 0.003170 Ang= -0.59 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17511168. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2403. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1392 512. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-13 for 2253 2235. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04249 SCF Done: E(RB3LYP) = -1931.62374526 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.95 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000331360 0.000292860 -0.000062934 2 6 -0.000026200 -0.000197650 -0.000141930 3 1 -0.000202156 0.000013994 0.000063538 4 1 0.000058336 0.000002335 0.000065816 5 1 0.000046742 0.000017702 0.000032755 6 6 -0.000347880 0.000207526 -0.000428935 7 1 0.000008241 -0.000014084 0.000032852 8 1 0.000067292 -0.000000564 0.000131360 9 1 -0.000014885 0.000038413 0.000000102 10 6 -0.000218566 -0.000258426 -0.000148057 11 1 0.000085742 0.000000613 -0.000005976 12 1 0.000177427 0.000009842 0.000057014 13 1 -0.000072630 -0.000038672 0.000070542 14 6 -0.000382306 -0.000738279 0.000644905 15 1 0.000462191 0.000247847 0.000095026 16 1 0.000011267 0.000005812 -0.000075261 17 6 0.000286479 0.000164315 0.000396755 18 1 0.000027444 -0.000171876 -0.000248409 19 1 -0.000399884 0.000226128 -0.000264415 20 6 0.000202225 0.000345941 0.000019072 21 1 -0.000032357 -0.000027720 -0.000198093 22 1 -0.000042671 -0.000036225 -0.000152640 23 1 0.000018619 -0.000008915 -0.000014506 24 7 -0.000490816 0.000753074 -0.000183366 25 8 -0.000046250 0.000040771 0.000248112 26 8 -0.000460400 -0.000123563 -0.000127832 27 16 0.000726980 -0.000122448 0.000449118 28 16 0.001485657 -0.000626468 0.000146943 29 8 -0.000452874 -0.000061186 -0.000140943 30 8 -0.000709429 0.000014031 -0.000146045 31 9 0.000058784 -0.000138111 -0.000200138 32 9 -0.000155482 0.000182984 0.000085569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485657 RMS 0.000298308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710697 RMS 0.000151577 Search for a local minimum. Step number 13 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.07D-04 DEPred=-8.00D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.9364D-01 5.0840D-01 Trust test= 1.33D+00 RLast= 1.69D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00299 0.00375 0.00464 0.00508 Eigenvalues --- 0.00650 0.00879 0.01077 0.01310 0.01817 Eigenvalues --- 0.02071 0.02483 0.02923 0.03400 0.03608 Eigenvalues --- 0.03875 0.04089 0.04476 0.04677 0.04772 Eigenvalues --- 0.05230 0.05333 0.05399 0.05484 0.05578 Eigenvalues --- 0.05828 0.06125 0.06172 0.06364 0.06485 Eigenvalues --- 0.06803 0.06915 0.07392 0.07553 0.08538 Eigenvalues --- 0.08922 0.09819 0.10214 0.10895 0.10990 Eigenvalues --- 0.11533 0.11749 0.12400 0.13356 0.13608 Eigenvalues --- 0.14148 0.14324 0.15954 0.16005 0.16008 Eigenvalues --- 0.16046 0.16081 0.16138 0.16347 0.17184 Eigenvalues --- 0.17509 0.18489 0.19078 0.20750 0.22347 Eigenvalues --- 0.24838 0.24890 0.25152 0.25935 0.29105 Eigenvalues --- 0.29474 0.30267 0.32674 0.33467 0.34116 Eigenvalues --- 0.34227 0.34353 0.34554 0.34591 0.34644 Eigenvalues --- 0.34668 0.34698 0.34705 0.34711 0.34758 Eigenvalues --- 0.34925 0.36414 0.36736 0.42631 0.47246 Eigenvalues --- 0.51835 0.82160 0.92395 1.00747 1.06402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.12332356D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29408 -0.70793 0.99116 -0.89103 0.31373 Iteration 1 RMS(Cart)= 0.00751405 RMS(Int)= 0.00008636 Iteration 2 RMS(Cart)= 0.00004024 RMS(Int)= 0.00007272 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40584 0.00014 -0.00073 0.00063 -0.00008 3.40576 R2 3.40707 0.00039 0.00004 0.00025 0.00029 3.40736 R3 3.41221 -0.00003 -0.00016 0.00021 0.00007 3.41228 R4 3.42295 0.00019 0.00012 0.00009 0.00020 3.42315 R5 2.06410 -0.00015 -0.00014 -0.00019 -0.00026 2.06385 R6 2.06299 0.00000 0.00000 0.00005 0.00005 2.06304 R7 2.06311 -0.00004 0.00008 -0.00018 -0.00010 2.06301 R8 5.05867 0.00002 0.00685 -0.00582 0.00109 5.05976 R9 2.06218 0.00003 -0.00001 0.00004 0.00004 2.06222 R10 2.06269 -0.00006 -0.00005 -0.00009 -0.00014 2.06255 R11 2.06313 -0.00001 0.00000 0.00004 0.00004 2.06317 R12 2.06027 0.00002 -0.00006 0.00025 0.00019 2.06046 R13 2.05485 0.00014 0.00018 -0.00005 0.00010 2.05495 R14 2.06386 -0.00001 0.00023 -0.00012 0.00011 2.06397 R15 5.27145 -0.00002 0.00837 -0.01057 -0.00223 5.26922 R16 2.06005 0.00012 -0.00006 0.00067 0.00055 2.06060 R17 2.06947 -0.00006 0.00012 -0.00012 0.00000 2.06947 R18 2.89314 0.00048 0.00028 0.00070 0.00085 2.89399 R19 4.68126 -0.00005 -0.00046 -0.00839 -0.00878 4.67247 R20 4.74513 0.00001 0.00033 -0.00568 -0.00543 4.73970 R21 2.06779 -0.00004 0.00017 -0.00009 0.00007 2.06786 R22 2.06021 -0.00011 -0.00075 0.00082 -0.00005 2.06017 R23 2.88711 -0.00011 -0.00068 0.00029 -0.00039 2.88672 R24 4.53704 0.00005 -0.00392 -0.00197 -0.00599 4.53105 R25 2.06716 -0.00006 -0.00019 0.00004 -0.00014 2.06702 R26 2.06645 -0.00003 0.00003 -0.00008 -0.00005 2.06640 R27 2.06852 -0.00001 -0.00005 0.00012 0.00007 2.06859 R28 3.01490 -0.00012 -0.00067 -0.00099 -0.00151 3.01340 R29 3.00610 0.00053 -0.00035 0.00016 -0.00012 3.00599 R30 2.73271 0.00016 -0.00019 -0.00003 -0.00015 2.73256 R31 2.73566 0.00026 -0.00040 0.00029 -0.00006 2.73559 R32 2.73781 -0.00048 0.00055 -0.00027 0.00029 2.73809 R33 3.11745 0.00024 -0.00041 0.00044 0.00003 3.11748 R34 2.73827 -0.00071 0.00052 -0.00034 0.00018 2.73845 R35 3.12270 -0.00012 -0.00141 -0.00049 -0.00191 3.12079 A1 1.90827 0.00008 0.00021 0.00004 0.00029 1.90856 A2 1.89829 -0.00007 -0.00032 0.00042 0.00010 1.89839 A3 1.88930 -0.00004 0.00006 0.00017 0.00020 1.88950 A4 1.89025 -0.00006 0.00066 -0.00079 -0.00015 1.89010 A5 1.91185 -0.00001 0.00057 0.00038 0.00095 1.91280 A6 1.96534 0.00010 -0.00117 -0.00021 -0.00136 1.96398 A7 1.90442 0.00000 -0.00025 -0.00059 -0.00086 1.90357 A8 1.91283 0.00003 -0.00027 0.00058 0.00032 1.91315 A9 1.91374 0.00002 0.00095 -0.00043 0.00052 1.91426 A10 1.90854 -0.00007 0.00006 -0.00041 -0.00033 1.90821 A11 1.91425 0.00000 -0.00019 0.00030 0.00012 1.91437 A12 1.91001 0.00003 -0.00033 0.00055 0.00022 1.91023 A13 2.55580 0.00005 -0.00047 -0.00030 -0.00078 2.55502 A14 1.91507 -0.00006 0.00006 -0.00062 -0.00056 1.91451 A15 1.91574 -0.00013 0.00024 -0.00059 -0.00035 1.91539 A16 1.90900 0.00008 0.00009 0.00020 0.00029 1.90928 A17 1.91037 0.00004 -0.00007 0.00006 -0.00002 1.91036 A18 1.91023 0.00000 -0.00020 0.00031 0.00012 1.91035 A19 1.90334 0.00006 -0.00013 0.00065 0.00053 1.90387 A20 1.92648 0.00005 -0.00017 0.00031 0.00014 1.92662 A21 1.91571 0.00005 0.00028 0.00145 0.00175 1.91746 A22 1.88856 -0.00010 0.00064 -0.00093 -0.00029 1.88826 A23 1.91757 -0.00013 0.00041 -0.00046 -0.00002 1.91755 A24 1.90599 0.00004 -0.00060 0.00005 -0.00056 1.90544 A25 1.90921 0.00011 -0.00062 -0.00042 -0.00105 1.90815 A26 2.92695 -0.00007 0.00313 0.00039 0.00348 2.93043 A27 1.85063 0.00010 -0.00060 -0.00018 -0.00071 1.84992 A28 1.84419 0.00011 0.00114 0.00017 0.00128 1.84547 A29 2.01069 -0.00041 -0.00037 -0.00373 -0.00410 2.00659 A30 1.87191 -0.00005 -0.00068 0.00130 0.00068 1.87259 A31 1.93636 0.00017 0.00037 0.00216 0.00234 1.93870 A32 1.94180 0.00010 0.00010 0.00047 0.00067 1.94247 A33 2.15884 -0.00004 0.00091 0.00077 0.00165 2.16049 A34 2.74891 -0.00019 0.00232 -0.00220 0.00006 2.74898 A35 1.02960 0.00011 0.00017 0.00146 0.00165 1.03125 A36 1.91692 -0.00030 0.00028 -0.00163 -0.00121 1.91572 A37 1.91871 0.00005 -0.00074 0.00047 -0.00068 1.91803 A38 1.93488 0.00058 0.00157 0.00176 0.00343 1.93831 A39 1.87615 0.00003 -0.00021 -0.00128 -0.00138 1.87477 A40 1.91843 0.00007 -0.00001 0.00130 0.00119 1.91962 A41 1.89772 -0.00045 -0.00097 -0.00070 -0.00152 1.89620 A42 2.57807 -0.00049 -0.00617 -0.00607 -0.01253 2.56554 A43 1.93460 -0.00022 -0.00027 -0.00003 -0.00030 1.93430 A44 1.93553 -0.00020 0.00045 -0.00174 -0.00129 1.93424 A45 1.94557 0.00009 -0.00035 0.00126 0.00090 1.94647 A46 1.88034 0.00015 -0.00033 0.00037 0.00004 1.88038 A47 1.88288 0.00011 0.00042 -0.00013 0.00029 1.88317 A48 1.88243 0.00009 0.00009 0.00029 0.00039 1.88282 A49 2.43657 0.00011 -0.00070 0.00078 0.00006 2.43664 A50 1.66341 -0.00001 -0.00032 0.00010 -0.00025 1.66316 A51 2.16363 -0.00011 0.00099 -0.00078 0.00026 2.16389 A52 1.98768 0.00018 -0.00109 0.00123 -0.00023 1.98746 A53 1.12254 0.00007 -0.00137 0.00201 0.00066 1.12320 A54 2.02960 0.00013 0.00432 0.00349 0.00778 2.03738 A55 1.70811 0.00004 -0.00065 -0.00089 -0.00152 1.70659 A56 1.88144 -0.00013 0.00105 -0.00048 0.00058 1.88202 A57 2.03117 -0.00001 0.00065 -0.00145 -0.00086 2.03030 A58 1.78317 0.00010 -0.00081 0.00075 0.00000 1.78317 A59 2.09860 0.00014 -0.00050 0.00019 -0.00030 2.09830 A60 1.81622 -0.00011 -0.00091 0.00124 0.00032 1.81654 A61 1.80969 0.00000 0.00011 0.00034 0.00045 1.81014 A62 1.88117 -0.00014 0.00072 -0.00076 -0.00004 1.88114 A63 2.04165 0.00002 -0.00028 -0.00007 -0.00035 2.04129 A64 1.78038 0.00001 0.00062 -0.00091 -0.00028 1.78010 A65 2.09871 0.00009 -0.00097 0.00102 0.00006 2.09877 A66 1.80956 -0.00008 -0.00044 0.00045 -0.00003 1.80953 A67 1.80534 0.00010 0.00059 0.00009 0.00068 1.80603 A68 1.57717 0.00018 -0.00126 0.00075 -0.00058 1.57659 D1 -3.09133 0.00001 -0.00139 -0.00068 -0.00208 -3.09341 D2 -1.00195 -0.00006 -0.00162 -0.00119 -0.00281 -1.00476 D3 1.09495 0.00000 -0.00159 -0.00042 -0.00202 1.09293 D4 1.13097 0.00007 -0.00213 0.00001 -0.00213 1.12884 D5 -3.06284 0.00000 -0.00236 -0.00050 -0.00286 -3.06570 D6 -0.96595 0.00007 -0.00233 0.00026 -0.00207 -0.96801 D7 -1.00965 0.00002 -0.00054 -0.00010 -0.00066 -1.01031 D8 1.07972 -0.00005 -0.00077 -0.00061 -0.00138 1.07834 D9 -3.10656 0.00001 -0.00075 0.00016 -0.00059 -3.10716 D10 1.15140 0.00002 -0.00158 -0.00537 -0.00696 1.14444 D11 -3.03180 -0.00005 -0.00148 -0.00606 -0.00755 -3.03935 D12 -0.94422 0.00000 -0.00143 -0.00550 -0.00694 -0.95115 D13 -3.06587 -0.00005 -0.00146 -0.00530 -0.00676 -3.07264 D14 -0.96589 -0.00012 -0.00136 -0.00599 -0.00735 -0.97324 D15 1.12170 -0.00007 -0.00131 -0.00543 -0.00674 1.11496 D16 -0.91628 0.00003 -0.00211 -0.00583 -0.00794 -0.92422 D17 1.18371 -0.00004 -0.00202 -0.00652 -0.00853 1.17518 D18 -3.01189 0.00001 -0.00197 -0.00595 -0.00792 -3.01981 D19 -2.96443 0.00001 -0.00465 -0.00239 -0.00702 -2.97145 D20 -0.84830 -0.00009 -0.00400 -0.00182 -0.00581 -0.85410 D21 1.23404 0.00000 -0.00421 -0.00205 -0.00624 1.22780 D22 1.24651 -0.00001 -0.00511 -0.00222 -0.00734 1.23917 D23 -2.92054 -0.00012 -0.00445 -0.00165 -0.00612 -2.92667 D24 -0.83821 -0.00002 -0.00467 -0.00189 -0.00656 -0.84477 D25 -0.87038 -0.00002 -0.00554 -0.00202 -0.00756 -0.87794 D26 1.24575 -0.00013 -0.00489 -0.00145 -0.00634 1.23941 D27 -2.95510 -0.00004 -0.00510 -0.00168 -0.00678 -2.96188 D28 0.91194 0.00004 -0.00030 0.00273 0.00244 0.91438 D29 -1.07155 0.00001 0.00020 0.00127 0.00143 -1.07012 D30 3.06071 0.00006 -0.00052 0.00294 0.00226 3.06297 D31 2.99135 0.00011 0.00031 0.00309 0.00346 2.99481 D32 1.00787 0.00007 0.00081 0.00163 0.00245 1.01031 D33 -1.14306 0.00013 0.00009 0.00331 0.00328 -1.13979 D34 -1.18730 0.00010 0.00078 0.00222 0.00303 -1.18426 D35 3.11240 0.00006 0.00128 0.00076 0.00202 3.11442 D36 0.96148 0.00012 0.00056 0.00243 0.00285 0.96432 D37 0.53102 -0.00001 0.00101 -0.00306 -0.00203 0.52899 D38 -1.56101 0.00000 0.00144 -0.00316 -0.00171 -1.56272 D39 2.62762 0.00001 0.00191 -0.00377 -0.00185 2.62577 D40 0.01442 0.00002 -0.00066 0.00268 0.00204 0.01645 D41 -1.48818 0.00000 0.00302 0.00452 0.00758 -1.48061 D42 -0.20993 0.00001 0.00105 0.00167 0.00275 -0.20717 D43 1.91156 0.00001 0.00135 0.00269 0.00405 1.91560 D44 -2.27955 0.00005 0.00050 0.00220 0.00270 -2.27685 D45 -0.75058 0.00010 0.00370 0.00142 0.00516 -0.74542 D46 1.25471 -0.00003 0.00613 -0.00001 0.00617 1.26088 D47 -0.30777 -0.00010 0.00208 -0.00437 -0.00229 -0.31007 D48 -3.06419 0.00012 0.00685 0.00068 0.00760 -3.05660 D49 1.65651 0.00004 0.00281 -0.00369 -0.00087 1.65564 D50 -0.94026 0.00031 0.00676 0.00339 0.01027 -0.92998 D51 -2.50273 0.00024 0.00272 -0.00098 0.00181 -2.50093 D52 1.18079 -0.00009 0.00161 -0.00143 0.00018 1.18098 D53 -0.88014 0.00003 0.00213 0.00083 0.00300 -0.87714 D54 -2.97889 0.00018 0.00283 0.00027 0.00314 -2.97576 D55 -2.99990 -0.00013 0.00086 -0.00269 -0.00190 -3.00180 D56 1.22235 -0.00001 0.00138 -0.00043 0.00091 1.22327 D57 -0.87640 0.00014 0.00208 -0.00099 0.00105 -0.87535 D58 -0.91740 -0.00001 0.00030 0.00068 0.00095 -0.91646 D59 -2.97834 0.00011 0.00083 0.00295 0.00376 -2.97457 D60 1.20610 0.00026 0.00153 0.00239 0.00390 1.21000 D61 0.66336 0.00018 -0.00351 0.00052 -0.00295 0.66040 D62 -2.70227 0.00016 -0.00349 0.00095 -0.00252 -2.70479 D63 -2.94103 -0.00001 -0.00071 -0.00171 -0.00240 -2.94343 D64 -0.02348 -0.00004 -0.00070 -0.00128 -0.00196 -0.02544 D65 -0.17558 0.00008 -0.00172 0.00274 0.00102 -0.17457 D66 1.83931 0.00020 0.00345 0.00688 0.01033 1.84964 D67 -1.98896 -0.00008 -0.00441 -0.00273 -0.00715 -1.99611 D68 0.02593 0.00004 0.00077 0.00141 0.00216 0.02809 D69 -1.54391 -0.00010 -0.01470 -0.00048 -0.01504 -1.55895 D70 2.65329 0.00021 -0.01451 0.00198 -0.01239 2.64090 D71 0.57720 0.00035 -0.01385 0.00154 -0.01220 0.56500 D72 1.05814 0.00009 0.00091 0.00107 0.00180 1.05994 D73 -3.13724 0.00000 0.00062 0.00038 0.00082 -3.13642 D74 -1.03952 0.00004 0.00080 0.00041 0.00104 -1.03848 D75 -3.10243 0.00014 0.00231 0.00105 0.00336 -3.09907 D76 -1.01462 0.00006 0.00201 0.00036 0.00237 -1.01225 D77 1.08309 0.00010 0.00220 0.00040 0.00260 1.08569 D78 -1.05307 -0.00004 0.00147 -0.00016 0.00149 -1.05157 D79 1.03474 -0.00012 0.00118 -0.00085 0.00051 1.03525 D80 3.13246 -0.00009 0.00136 -0.00081 0.00073 3.13319 D81 0.98056 0.00043 0.01381 0.00426 0.01793 0.99848 D82 -0.22759 -0.00023 -0.00089 -0.00117 -0.00207 -0.22967 D83 2.19071 -0.00017 0.00019 -0.00293 -0.00278 2.18793 D84 -2.13498 -0.00011 0.00009 -0.00269 -0.00263 -2.13761 D85 -3.09919 -0.00022 -0.00072 -0.00184 -0.00255 -3.10174 D86 -0.68088 -0.00016 0.00037 -0.00360 -0.00326 -0.68414 D87 1.27661 -0.00010 0.00027 -0.00336 -0.00310 1.27351 D88 0.03666 0.00005 0.00108 0.00197 0.00306 0.03972 D89 -2.39265 0.00005 0.00207 0.00133 0.00339 -2.38926 D90 1.93546 -0.00008 0.00108 0.00184 0.00290 1.93836 D91 3.00377 0.00007 0.00083 0.00256 0.00338 3.00715 D92 0.57446 0.00007 0.00182 0.00192 0.00371 0.57817 D93 -1.38061 -0.00006 0.00083 0.00242 0.00322 -1.37740 D94 0.02128 -0.00018 -0.00191 -0.00293 -0.00498 0.01630 D95 -2.36385 -0.00016 -0.00363 -0.00027 -0.00398 -2.36783 D96 1.90583 -0.00015 -0.00281 -0.00175 -0.00463 1.90119 D97 1.10130 0.00004 -0.00317 -0.00038 -0.00361 1.09769 D98 -2.78022 0.00000 -0.00382 -0.00028 -0.00416 -2.78438 D99 -0.77727 0.00011 -0.00393 0.00072 -0.00328 -0.78055 D100 -0.03635 -0.00005 -0.00108 -0.00193 -0.00300 -0.03935 D101 2.36531 -0.00009 -0.00173 -0.00183 -0.00354 2.36177 D102 -1.91493 0.00002 -0.00183 -0.00083 -0.00266 -1.91759 D103 -0.51358 0.00000 -0.00418 -0.00125 -0.00549 -0.51907 D104 1.43961 -0.00017 -0.00333 -0.00224 -0.00563 1.43398 D105 -2.64024 -0.00007 -0.00436 -0.00084 -0.00526 -2.64549 Item Value Threshold Converged? Maximum Force 0.000711 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.032248 0.001800 NO RMS Displacement 0.007526 0.001200 NO Predicted change in Energy=-2.230826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.555925 0.286674 -0.039051 2 6 0 -0.605394 -1.463555 0.387995 3 1 0 0.370984 -1.764338 0.773981 4 1 0 -1.364576 -1.632559 1.154103 5 1 0 -0.847167 -2.051782 -0.499325 6 6 0 -2.187050 0.810936 -0.600957 7 1 0 -2.898842 0.744906 0.223595 8 1 0 -2.140204 1.840866 -0.959172 9 1 0 -2.514732 0.163764 -1.416914 10 6 0 0.613138 0.521039 -1.395117 11 1 0 0.794311 1.583337 -1.561110 12 1 0 1.549619 0.017693 -1.166742 13 1 0 0.179576 0.085698 -2.298119 14 6 0 -0.095179 1.219871 1.443584 15 1 0 0.818208 0.756846 1.818227 16 1 0 -0.884616 1.022034 2.176340 17 6 0 0.098384 2.723487 1.226860 18 1 0 -0.862634 3.189810 0.989362 19 1 0 0.762088 2.893682 0.378891 20 6 0 0.707039 3.382372 2.463360 21 1 0 1.688789 2.955583 2.687983 22 1 0 0.838718 4.456499 2.306423 23 1 0 0.071748 3.246890 3.344445 24 7 0 3.022518 0.978704 0.720325 25 8 0 3.017561 3.175431 -0.384363 26 8 0 2.577104 -1.010319 2.090624 27 16 0 3.889886 2.070893 -0.052729 28 16 0 3.616515 -0.374385 1.309088 29 8 0 5.218857 2.321722 0.467211 30 8 0 4.978907 -0.334430 1.801287 31 9 0 4.169544 1.331581 -1.500732 32 9 0 3.722737 -1.318820 -0.041485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802253 0.000000 3 H 2.393080 1.092140 0.000000 4 H 2.400206 1.091715 1.781580 0.000000 5 H 2.401052 1.091697 1.785448 1.782494 0.000000 6 C 1.803096 2.941592 3.881497 3.118872 3.162399 7 H 2.401712 3.188139 4.158244 2.978617 3.543085 8 H 2.402515 3.884546 4.723069 4.139108 4.127483 9 H 2.398028 3.090539 4.104260 3.340623 2.920854 10 C 1.805699 2.933073 3.160153 3.879157 3.091010 11 H 2.412702 3.878367 4.103508 4.730239 4.127460 12 H 2.403612 3.042266 2.886385 4.074578 3.236164 13 H 2.384269 3.198683 3.591249 4.153871 2.976354 14 C 1.811450 2.928372 3.093732 3.135526 3.878672 15 H 2.357708 3.000398 2.765290 3.303765 4.004113 16 H 2.357276 3.074783 3.362589 2.884821 4.075406 17 C 2.822890 4.327853 4.518847 4.595724 5.164976 18 H 3.095142 4.699108 5.109968 4.851219 5.448919 19 H 2.950987 4.566793 4.691077 5.060683 5.274332 20 C 4.176181 5.432552 5.427297 5.581691 6.381465 21 H 4.427023 5.484706 5.260956 5.720740 6.454743 22 H 4.983345 6.388495 6.423859 6.577156 7.285064 23 H 4.539263 5.602447 5.639968 5.538019 6.610212 24 N 3.723011 4.385980 3.815467 5.123812 5.064174 25 O 4.608032 5.936542 5.722539 6.684817 6.501777 26 O 4.004195 3.637672 2.677509 4.098913 4.417931 27 S 4.790497 5.735338 5.270210 6.540746 6.295678 28 S 4.434381 4.456368 3.570963 5.139872 5.099851 29 O 6.143763 6.946690 6.347587 7.710366 7.540450 30 O 5.865746 5.869986 4.932844 6.507208 6.495018 31 F 5.055531 5.846375 5.402600 6.816212 6.133298 32 F 4.569963 4.351795 3.478177 5.235323 4.650900 6 7 8 9 10 6 C 0.000000 7 H 1.091281 0.000000 8 H 1.091453 1.782020 0.000000 9 H 1.091785 1.782284 1.778334 0.000000 10 C 2.925027 3.873545 3.084297 3.148284 0.000000 11 H 3.225990 4.186588 3.006665 3.603575 1.090346 12 H 3.861611 4.717063 4.120903 4.074663 1.087432 13 H 3.001207 4.033640 3.202308 2.835827 1.092204 14 C 2.953523 3.094268 3.215743 3.892564 3.008040 15 H 3.858361 4.044683 4.200148 4.682561 3.228504 16 H 3.074780 2.819064 3.475402 4.037992 3.905069 17 C 3.495994 3.728899 3.251005 4.513325 3.462732 18 H 3.153131 3.272629 2.692326 4.204349 3.871173 19 H 3.741035 4.247795 3.364838 4.627626 2.966264 20 C 4.937415 4.997514 4.711343 5.982957 4.804569 21 H 5.517133 5.657443 5.404213 6.504923 4.873985 22 H 5.558621 5.664226 5.136110 6.598216 5.407415 23 H 5.157736 4.982373 5.038924 6.234267 5.494253 24 N 5.377130 5.946756 5.497066 5.991082 3.238775 25 O 5.720641 6.425021 5.358546 6.382991 3.721381 26 O 5.767038 6.045874 6.299484 6.293495 4.283994 27 S 6.230345 6.922530 6.102175 6.820358 3.865376 28 S 6.223714 6.699327 6.572074 6.731484 4.139418 29 O 7.633538 8.273012 7.511429 8.247128 5.284257 30 O 7.644185 8.106356 7.939382 8.170657 5.478025 31 F 6.441036 7.299285 6.353391 6.786042 3.649130 32 F 6.306698 6.940788 6.723083 6.557124 3.858368 11 12 13 14 15 11 H 0.000000 12 H 1.782486 0.000000 13 H 1.778764 1.778105 0.000000 14 C 3.154597 3.311253 3.919461 0.000000 15 H 3.479019 3.160909 4.219312 1.090424 0.000000 16 H 4.135503 4.255631 4.693613 1.095117 1.760165 17 C 3.091445 3.893165 4.403407 1.531436 2.176128 18 H 3.439641 4.531013 4.639961 2.162398 3.071084 19 H 2.341291 3.358646 3.923069 2.161046 2.576995 20 C 4.409138 5.020821 5.815320 2.521885 2.705908 21 H 4.553892 4.848656 5.947703 2.782762 2.519688 22 H 4.818179 5.680780 6.382803 3.477415 3.731781 23 H 5.230103 5.741309 6.468639 2.783872 3.014443 24 N 3.245833 2.579534 4.241554 3.209563 2.472567 25 O 2.976968 3.569073 4.611190 4.105454 3.941841 26 O 4.820846 3.566927 5.119615 3.540268 2.508144 27 S 3.477859 3.306585 4.769610 4.340959 3.829151 28 S 4.476108 3.248926 5.003616 4.041832 3.060951 29 O 4.922997 4.630514 6.167755 5.514195 4.862076 30 O 5.700384 4.548978 6.325758 5.318848 4.301463 31 F 3.385147 2.949891 4.255337 5.183564 4.751553 32 F 4.394024 2.788352 4.429341 4.819425 4.025320 16 17 18 19 20 16 H 0.000000 17 C 2.182371 0.000000 18 H 2.471569 1.094266 0.000000 19 H 3.073357 1.090193 1.760707 0.000000 20 C 2.861283 1.527587 2.161856 2.141696 0.000000 21 H 3.259264 2.172127 3.074074 2.488878 1.093818 22 H 3.844783 2.171839 2.496748 2.482670 1.093489 23 H 2.688696 2.181474 2.534313 3.065263 1.094651 24 N 4.169838 3.442586 4.478367 2.982157 3.765266 25 O 5.140166 3.364801 4.116217 2.397728 3.672991 26 O 4.015134 4.564147 5.539463 4.633091 4.788717 27 S 5.372589 4.054468 4.992432 3.262882 4.263941 28 S 4.791898 4.688369 5.733104 4.437711 4.889848 29 O 6.470138 5.192082 6.165285 4.494188 5.046394 30 O 6.030054 5.787946 6.870450 5.497770 5.701036 31 F 6.257891 5.094261 5.914084 4.193316 5.648779 32 F 5.623703 5.575380 6.512757 5.165978 6.121265 21 22 23 24 25 21 H 0.000000 22 H 1.766624 0.000000 23 H 1.769357 1.768866 0.000000 24 N 3.091691 4.402243 4.553868 0.000000 25 O 3.354590 3.691723 4.752571 2.458855 0.000000 26 O 4.107836 5.740615 5.096342 2.456079 4.882629 27 S 3.624776 4.535013 5.244229 1.594621 1.446007 28 S 4.087317 5.661119 5.460923 1.590699 3.978406 29 O 4.218410 5.208223 5.968847 2.586826 2.509920 30 O 4.736590 6.352112 6.267966 2.592346 4.576359 31 F 5.131944 5.945918 6.628430 2.524537 2.443998 32 F 5.464197 6.869100 6.755734 2.519777 4.562141 26 27 28 29 30 26 O 0.000000 27 S 3.976333 0.000000 28 S 1.447614 2.812234 0.000000 29 O 4.551574 1.448936 3.247345 0.000000 30 O 2.511812 3.226285 1.449127 2.982026 0.000000 31 F 4.573642 1.649698 3.333354 2.440131 3.786025 32 F 2.439987 3.393849 1.651450 3.968714 2.437784 31 32 31 F 0.000000 32 F 3.058376 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.632766 -0.421773 -0.390702 2 6 0 -2.742826 -2.186612 -0.042352 3 1 0 -1.763856 -2.548511 0.279233 4 1 0 -3.470784 -2.358516 0.752864 5 1 0 -3.054731 -2.720209 -0.942236 6 6 0 -4.263162 0.200554 -0.844215 7 1 0 -4.936190 0.126496 0.011613 8 1 0 -4.185917 1.243440 -1.156772 9 1 0 -4.660046 -0.391493 -1.671232 10 6 0 -1.521592 -0.174406 -1.792361 11 1 0 -1.299441 0.885590 -1.918503 12 1 0 -0.599552 -0.729089 -1.635270 13 1 0 -2.018492 -0.546203 -2.691119 14 6 0 -2.057279 0.417736 1.107761 15 1 0 -1.149268 -0.102726 1.413801 16 1 0 -2.818393 0.220003 1.869922 17 6 0 -1.804683 1.919998 0.950602 18 1 0 -2.753374 2.439262 0.783961 19 1 0 -1.175923 2.101252 0.078633 20 6 0 -1.106409 2.491077 2.183405 21 1 0 -0.135819 2.010964 2.337957 22 1 0 -0.932646 3.564631 2.069359 23 1 0 -1.703587 2.341612 3.088556 24 7 0 1.006805 0.073946 0.216418 25 8 0 1.050310 2.319329 -0.784748 26 8 0 0.536587 -1.957028 1.515020 27 16 0 1.885370 1.162609 -0.548925 28 16 0 1.565135 -1.330846 0.711545 29 8 0 3.248360 1.329103 -0.086373 30 8 0 2.950294 -1.374922 1.135055 31 9 0 2.059322 0.482151 -2.041648 32 9 0 1.561243 -2.213003 -0.684547 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5030071 0.2821753 0.2434141 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1852.0312368817 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1851.9597649801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.9835753214 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000200 -0.000494 0.000890 Ang= -0.12 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17656428. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1389 508. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 7.25D-09 for 1342 1220. Iteration 2 A*A^-1 deviation from unit magnitude is 8.22D-15 for 182. Iteration 2 A*A^-1 deviation from orthogonality is 7.34D-15 for 2008 798. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 200. Iteration 2 A^-1*A deviation from orthogonality is 3.65D-16 for 1302 670. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04249 SCF Done: E(RB3LYP) = -1931.62378282 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.94 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000379956 0.000164479 -0.000051224 2 6 -0.000019789 -0.000187100 -0.000122026 3 1 -0.000122867 -0.000028681 0.000073556 4 1 0.000048472 0.000026232 0.000034090 5 1 0.000043764 0.000023987 0.000015247 6 6 -0.000271967 0.000135309 -0.000315173 7 1 0.000001795 0.000004044 0.000017104 8 1 0.000028651 0.000015128 0.000084477 9 1 0.000014021 0.000052535 0.000011119 10 6 -0.000224578 -0.000264532 -0.000336298 11 1 0.000107059 -0.000054081 0.000034065 12 1 0.000135540 0.000045473 0.000189425 13 1 -0.000095196 -0.000002660 0.000081460 14 6 -0.000347870 -0.000563059 0.000559277 15 1 0.000313657 0.000482794 0.000102214 16 1 0.000017550 -0.000001568 -0.000088834 17 6 0.000255895 0.000062813 0.000203757 18 1 0.000037105 -0.000118780 -0.000091546 19 1 -0.000400249 0.000178729 -0.000245350 20 6 0.000102397 0.000217148 0.000075516 21 1 -0.000019783 -0.000035060 -0.000158377 22 1 -0.000015450 -0.000023857 -0.000107342 23 1 0.000031449 0.000006564 -0.000035340 24 7 -0.000750892 0.000500251 -0.000080179 25 8 -0.000095117 0.000108970 0.000179184 26 8 -0.000426579 -0.000127417 -0.000046826 27 16 0.001098825 0.000060064 0.000506334 28 16 0.001500454 -0.000426187 0.000377341 29 8 -0.000499869 -0.000056531 -0.000291173 30 8 -0.000801475 -0.000044933 -0.000197093 31 9 0.000064958 -0.000081307 -0.000224545 32 9 -0.000089864 -0.000068767 -0.000152839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001500454 RMS 0.000299389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816552 RMS 0.000134802 Search for a local minimum. Step number 14 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -3.76D-05 DEPred=-2.23D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 5.70D-02 DXNew= 8.9364D-01 1.7095D-01 Trust test= 1.68D+00 RLast= 5.70D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00296 0.00376 0.00410 0.00489 Eigenvalues --- 0.00645 0.00857 0.01070 0.01397 0.01579 Eigenvalues --- 0.02083 0.02443 0.02936 0.03289 0.03614 Eigenvalues --- 0.03865 0.04040 0.04249 0.04633 0.04767 Eigenvalues --- 0.05205 0.05286 0.05401 0.05480 0.05553 Eigenvalues --- 0.05794 0.06117 0.06171 0.06381 0.06497 Eigenvalues --- 0.06804 0.06930 0.07317 0.07596 0.08382 Eigenvalues --- 0.08564 0.09357 0.09956 0.10904 0.11003 Eigenvalues --- 0.11529 0.11749 0.12086 0.12910 0.13731 Eigenvalues --- 0.14139 0.14339 0.15862 0.16005 0.16009 Eigenvalues --- 0.16045 0.16053 0.16137 0.16352 0.16925 Eigenvalues --- 0.17556 0.18429 0.19035 0.20903 0.22101 Eigenvalues --- 0.24574 0.24880 0.25153 0.25957 0.29048 Eigenvalues --- 0.29494 0.30314 0.32684 0.33478 0.34116 Eigenvalues --- 0.34216 0.34352 0.34554 0.34602 0.34654 Eigenvalues --- 0.34668 0.34700 0.34703 0.34719 0.34755 Eigenvalues --- 0.34939 0.36680 0.37536 0.42472 0.46485 Eigenvalues --- 0.52961 0.81819 0.92404 1.00756 1.05490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.01244694D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.59346 -1.50315 -0.37426 0.41907 -0.13511 Iteration 1 RMS(Cart)= 0.01489157 RMS(Int)= 0.00017081 Iteration 2 RMS(Cart)= 0.00015530 RMS(Int)= 0.00004392 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00004392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40576 0.00011 0.00031 0.00021 0.00053 3.40630 R2 3.40736 0.00031 0.00101 -0.00002 0.00099 3.40835 R3 3.41228 -0.00002 0.00002 0.00007 0.00009 3.41236 R4 3.42315 0.00025 0.00059 0.00089 0.00150 3.42464 R5 2.06385 -0.00013 -0.00042 0.00004 -0.00039 2.06345 R6 2.06304 -0.00002 0.00004 -0.00005 -0.00001 2.06303 R7 2.06301 -0.00003 -0.00017 -0.00004 -0.00020 2.06280 R8 5.05976 -0.00003 0.00393 0.00017 0.00408 5.06384 R9 2.06222 0.00002 0.00007 0.00000 0.00007 2.06229 R10 2.06255 -0.00003 -0.00022 0.00005 -0.00017 2.06238 R11 2.06317 -0.00004 0.00003 -0.00018 -0.00015 2.06303 R12 2.06046 -0.00004 0.00030 -0.00012 0.00018 2.06063 R13 2.05495 0.00012 0.00016 -0.00006 0.00013 2.05508 R14 2.06397 -0.00003 0.00005 -0.00002 0.00002 2.06399 R15 5.26922 -0.00002 0.00008 -0.00754 -0.00743 5.26179 R16 2.06060 0.00002 0.00083 -0.00017 0.00059 2.06119 R17 2.06947 -0.00007 -0.00005 -0.00012 -0.00018 2.06929 R18 2.89399 0.00028 0.00164 -0.00066 0.00092 2.89491 R19 4.67247 -0.00002 -0.01247 -0.00325 -0.01577 4.65670 R20 4.73970 0.00010 -0.00833 -0.00020 -0.00856 4.73114 R21 2.06786 -0.00006 0.00005 -0.00013 -0.00009 2.06778 R22 2.06017 -0.00009 -0.00030 0.00025 -0.00007 2.06010 R23 2.88672 -0.00008 -0.00056 -0.00007 -0.00063 2.88610 R24 4.53105 0.00007 -0.01069 0.00455 -0.00614 4.52491 R25 2.06702 -0.00004 -0.00028 0.00005 -0.00023 2.06678 R26 2.06640 -0.00002 -0.00011 -0.00003 -0.00014 2.06626 R27 2.06859 -0.00004 0.00007 -0.00010 -0.00003 2.06856 R28 3.01340 0.00030 -0.00172 0.00045 -0.00123 3.01217 R29 3.00599 0.00060 0.00035 0.00107 0.00146 3.00745 R30 2.73256 0.00024 -0.00004 0.00017 0.00018 2.73273 R31 2.73559 0.00025 0.00019 0.00012 0.00037 2.73597 R32 2.73809 -0.00058 0.00005 -0.00012 -0.00008 2.73802 R33 3.11748 0.00024 0.00021 0.00035 0.00056 3.11803 R34 2.73845 -0.00082 -0.00017 -0.00031 -0.00047 2.73798 R35 3.12079 0.00018 -0.00193 -0.00002 -0.00193 3.11885 A1 1.90856 0.00007 0.00076 -0.00024 0.00051 1.90907 A2 1.89839 -0.00010 -0.00033 -0.00001 -0.00035 1.89804 A3 1.88950 -0.00001 0.00021 0.00066 0.00089 1.89039 A4 1.89010 -0.00005 -0.00046 -0.00076 -0.00120 1.88890 A5 1.91280 -0.00005 0.00120 -0.00008 0.00113 1.91392 A6 1.96398 0.00013 -0.00133 0.00042 -0.00095 1.96303 A7 1.90357 0.00001 -0.00158 -0.00034 -0.00194 1.90162 A8 1.91315 0.00000 0.00065 -0.00014 0.00052 1.91367 A9 1.91426 0.00001 0.00073 -0.00011 0.00062 1.91488 A10 1.90821 -0.00005 -0.00051 0.00001 -0.00049 1.90772 A11 1.91437 0.00000 0.00011 0.00023 0.00034 1.91471 A12 1.91023 0.00003 0.00059 0.00035 0.00094 1.91117 A13 2.55502 0.00001 -0.00120 -0.00053 -0.00178 2.55325 A14 1.91451 -0.00003 -0.00084 0.00003 -0.00080 1.91371 A15 1.91539 -0.00006 -0.00088 0.00011 -0.00078 1.91462 A16 1.90928 0.00004 0.00060 -0.00039 0.00021 1.90950 A17 1.91036 0.00001 -0.00006 -0.00015 -0.00021 1.91015 A18 1.91035 0.00001 0.00025 0.00033 0.00058 1.91093 A19 1.90387 0.00003 0.00093 0.00007 0.00100 1.90487 A20 1.92662 0.00006 0.00006 0.00027 0.00034 1.92696 A21 1.91746 -0.00002 0.00196 0.00100 0.00294 1.92040 A22 1.88826 -0.00010 -0.00044 -0.00075 -0.00119 1.88708 A23 1.91755 -0.00011 -0.00060 -0.00053 -0.00113 1.91642 A24 1.90544 0.00004 -0.00034 -0.00016 -0.00050 1.90493 A25 1.90815 0.00014 -0.00067 0.00016 -0.00048 1.90767 A26 2.93043 0.00004 0.00632 0.00169 0.00795 2.93838 A27 1.84992 0.00006 -0.00107 0.00037 -0.00069 1.84923 A28 1.84547 0.00008 0.00147 0.00047 0.00193 1.84740 A29 2.00659 -0.00025 -0.00659 -0.00077 -0.00733 1.99925 A30 1.87259 -0.00003 0.00132 0.00081 0.00218 1.87477 A31 1.93870 0.00010 0.00415 -0.00078 0.00321 1.94191 A32 1.94247 0.00005 0.00096 0.00007 0.00110 1.94357 A33 2.16049 -0.00004 0.00240 0.00147 0.00384 2.16433 A34 2.74898 -0.00019 0.00069 -0.00323 -0.00260 2.74638 A35 1.03125 0.00010 0.00238 0.00049 0.00291 1.03416 A36 1.91572 -0.00020 -0.00216 0.00024 -0.00187 1.91384 A37 1.91803 0.00010 -0.00034 -0.00014 -0.00070 1.91734 A38 1.93831 0.00032 0.00602 -0.00052 0.00554 1.94386 A39 1.87477 0.00000 -0.00216 0.00093 -0.00118 1.87360 A40 1.91962 0.00006 0.00245 0.00006 0.00245 1.92207 A41 1.89620 -0.00029 -0.00409 -0.00052 -0.00451 1.89170 A42 2.56554 -0.00036 -0.01888 -0.00803 -0.02693 2.53860 A43 1.93430 -0.00020 -0.00125 -0.00057 -0.00182 1.93247 A44 1.93424 -0.00013 -0.00215 -0.00071 -0.00286 1.93138 A45 1.94647 0.00008 0.00157 0.00116 0.00273 1.94920 A46 1.88038 0.00011 0.00023 -0.00014 0.00008 1.88046 A47 1.88317 0.00009 0.00084 0.00007 0.00091 1.88408 A48 1.88282 0.00006 0.00085 0.00019 0.00104 1.88385 A49 2.43664 0.00009 0.00007 -0.00072 -0.00075 2.43589 A50 1.66316 -0.00001 -0.00030 0.00036 0.00002 1.66318 A51 2.16389 -0.00009 0.00023 0.00009 0.00044 2.16433 A52 1.98746 0.00019 0.00111 0.00070 0.00166 1.98911 A53 1.12320 0.00010 0.00066 0.00164 0.00234 1.12554 A54 2.03738 0.00011 0.01180 0.00380 0.01560 2.05298 A55 1.70659 0.00004 -0.00178 -0.00053 -0.00235 1.70424 A56 1.88202 -0.00022 -0.00012 -0.00010 -0.00029 1.88174 A57 2.03030 0.00015 -0.00083 0.00081 -0.00004 2.03026 A58 1.78317 0.00017 0.00018 0.00087 0.00111 1.78428 A59 2.09830 0.00008 0.00015 -0.00046 -0.00028 2.09803 A60 1.81654 -0.00012 0.00036 -0.00038 -0.00002 1.81652 A61 1.81014 -0.00007 0.00051 -0.00070 -0.00019 1.80995 A62 1.88114 -0.00014 -0.00053 -0.00039 -0.00092 1.88021 A63 2.04129 0.00003 -0.00013 0.00032 0.00020 2.04149 A64 1.78010 0.00010 -0.00002 0.00052 0.00046 1.78057 A65 2.09877 0.00006 0.00001 -0.00017 -0.00018 2.09859 A66 1.80953 -0.00010 0.00002 -0.00007 -0.00004 1.80950 A67 1.80603 0.00006 0.00082 -0.00009 0.00075 1.80678 A68 1.57659 0.00008 -0.00138 -0.00026 -0.00169 1.57490 D1 -3.09341 0.00002 -0.00317 -0.00014 -0.00332 -3.09674 D2 -1.00476 -0.00004 -0.00437 -0.00042 -0.00479 -1.00955 D3 1.09293 0.00001 -0.00278 -0.00015 -0.00293 1.09000 D4 1.12884 0.00009 -0.00286 0.00092 -0.00197 1.12687 D5 -3.06570 0.00004 -0.00406 0.00064 -0.00344 -3.06914 D6 -0.96801 0.00008 -0.00247 0.00091 -0.00157 -0.96959 D7 -1.01031 -0.00001 -0.00116 0.00001 -0.00114 -1.01145 D8 1.07834 -0.00006 -0.00236 -0.00027 -0.00261 1.07573 D9 -3.10716 -0.00002 -0.00077 0.00000 -0.00075 -3.10790 D10 1.14444 0.00003 -0.01001 -0.00429 -0.01429 1.13015 D11 -3.03935 -0.00001 -0.01116 -0.00438 -0.01553 -3.05488 D12 -0.95115 0.00002 -0.01018 -0.00447 -0.01464 -0.96579 D13 -3.07264 -0.00007 -0.01024 -0.00488 -0.01511 -3.08775 D14 -0.97324 -0.00012 -0.01139 -0.00497 -0.01635 -0.98959 D15 1.11496 -0.00009 -0.01041 -0.00506 -0.01546 1.09949 D16 -0.92422 0.00003 -0.01143 -0.00490 -0.01635 -0.94057 D17 1.17518 -0.00001 -0.01258 -0.00500 -0.01759 1.15759 D18 -3.01981 0.00001 -0.01160 -0.00508 -0.01670 -3.03651 D19 -2.97145 0.00002 -0.01031 -0.00279 -0.01311 -2.98456 D20 -0.85410 -0.00009 -0.00973 -0.00262 -0.01238 -0.86648 D21 1.22780 0.00000 -0.00966 -0.00230 -0.01197 1.21583 D22 1.23917 0.00002 -0.01078 -0.00207 -0.01284 1.22633 D23 -2.92667 -0.00010 -0.01019 -0.00189 -0.01211 -2.93878 D24 -0.84477 -0.00001 -0.01013 -0.00157 -0.01170 -0.85647 D25 -0.87794 0.00003 -0.01112 -0.00171 -0.01283 -0.89077 D26 1.23941 -0.00009 -0.01053 -0.00154 -0.01210 1.22731 D27 -2.96188 0.00001 -0.01047 -0.00121 -0.01169 -2.97357 D28 0.91438 0.00005 0.00362 0.00412 0.00780 0.92219 D29 -1.07012 0.00002 0.00196 0.00284 0.00480 -1.06532 D30 3.06297 0.00006 0.00387 0.00290 0.00667 3.06964 D31 2.99481 0.00010 0.00536 0.00418 0.00960 3.00441 D32 1.01031 0.00007 0.00370 0.00290 0.00660 1.01691 D33 -1.13979 0.00012 0.00560 0.00295 0.00848 -1.13131 D34 -1.18426 0.00009 0.00472 0.00343 0.00823 -1.17603 D35 3.11442 0.00006 0.00306 0.00215 0.00523 3.11965 D36 0.96432 0.00011 0.00496 0.00221 0.00711 0.97143 D37 0.52899 -0.00001 -0.00249 -0.00627 -0.00876 0.52023 D38 -1.56272 0.00001 -0.00203 -0.00590 -0.00792 -1.57064 D39 2.62577 0.00000 -0.00250 -0.00647 -0.00898 2.61679 D40 0.01645 0.00003 0.00265 0.00588 0.00851 0.02496 D41 -1.48061 -0.00002 0.01058 0.00762 0.01825 -1.46236 D42 -0.20717 0.00001 0.00406 0.00033 0.00441 -0.20276 D43 1.91560 0.00000 0.00504 0.00098 0.00600 1.92160 D44 -2.27685 0.00006 0.00384 0.00056 0.00439 -2.27246 D45 -0.74542 0.00009 0.00867 0.00232 0.01101 -0.73441 D46 1.26088 -0.00002 0.00972 -0.00144 0.00830 1.26917 D47 -0.31007 -0.00008 -0.00288 -0.00414 -0.00700 -0.31707 D48 -3.05660 0.00008 0.01148 -0.00038 0.01113 -3.04547 D49 1.65564 0.00002 -0.00112 -0.00308 -0.00417 1.65148 D50 -0.92998 0.00018 0.01602 -0.00023 0.01586 -0.91412 D51 -2.50093 0.00012 0.00341 -0.00294 0.00056 -2.50036 D52 1.18098 -0.00001 -0.00087 0.00548 0.00465 1.18562 D53 -0.87714 0.00005 0.00328 0.00428 0.00762 -0.86952 D54 -2.97576 0.00015 0.00474 0.00536 0.01015 -2.96561 D55 -3.00180 -0.00003 -0.00384 0.00481 0.00092 -3.00088 D56 1.22327 0.00003 0.00031 0.00361 0.00389 1.22716 D57 -0.87535 0.00013 0.00177 0.00469 0.00642 -0.86893 D58 -0.91646 0.00003 0.00121 0.00536 0.00656 -0.90990 D59 -2.97457 0.00009 0.00535 0.00417 0.00953 -2.96505 D60 1.21000 0.00019 0.00681 0.00525 0.01205 1.22205 D61 0.66040 0.00021 -0.00443 0.00425 -0.00019 0.66021 D62 -2.70479 0.00018 -0.00443 0.00277 -0.00165 -2.70644 D63 -2.94343 0.00002 -0.00289 0.00051 -0.00239 -2.94582 D64 -0.02544 -0.00001 -0.00289 -0.00097 -0.00385 -0.02929 D65 -0.17457 0.00007 0.00105 0.00171 0.00274 -0.17182 D66 1.84964 0.00016 0.01494 0.00606 0.02098 1.87062 D67 -1.99611 -0.00008 -0.01071 -0.00327 -0.01399 -2.01010 D68 0.02809 0.00002 0.00318 0.00108 0.00425 0.03234 D69 -1.55895 -0.00005 -0.02008 -0.00433 -0.02433 -1.58329 D70 2.64090 0.00013 -0.01600 -0.00509 -0.02100 2.61991 D71 0.56500 0.00021 -0.01547 -0.00539 -0.02080 0.54420 D72 1.05994 0.00008 0.00531 -0.00151 0.00370 1.06364 D73 -3.13642 0.00002 0.00338 -0.00252 0.00076 -3.13567 D74 -1.03848 0.00005 0.00405 -0.00199 0.00196 -1.03653 D75 -3.09907 0.00009 0.00823 -0.00152 0.00672 -3.09235 D76 -1.01225 0.00002 0.00630 -0.00253 0.00377 -1.00848 D77 1.08569 0.00006 0.00697 -0.00200 0.00497 1.09067 D78 -1.05157 -0.00004 0.00463 -0.00067 0.00405 -1.04752 D79 1.03525 -0.00011 0.00269 -0.00168 0.00111 1.03636 D80 3.13319 -0.00007 0.00336 -0.00115 0.00231 3.13550 D81 0.99848 0.00029 0.02575 0.00620 0.03189 1.03038 D82 -0.22967 -0.00017 -0.00283 -0.00183 -0.00467 -0.23433 D83 2.18793 -0.00013 -0.00361 -0.00181 -0.00545 2.18247 D84 -2.13761 -0.00004 -0.00325 -0.00174 -0.00501 -2.14262 D85 -3.10174 -0.00015 -0.00278 -0.00003 -0.00282 -3.10455 D86 -0.68414 -0.00011 -0.00357 0.00000 -0.00360 -0.68774 D87 1.27351 -0.00002 -0.00321 0.00006 -0.00316 1.27035 D88 0.03972 0.00002 0.00450 0.00152 0.00599 0.04571 D89 -2.38926 0.00005 0.00524 0.00188 0.00711 -2.38215 D90 1.93836 -0.00010 0.00433 0.00152 0.00583 1.94419 D91 3.00715 0.00003 0.00449 0.00021 0.00465 3.01180 D92 0.57817 0.00006 0.00524 0.00058 0.00578 0.58395 D93 -1.37740 -0.00009 0.00433 0.00022 0.00450 -1.37290 D94 0.01630 -0.00016 -0.00798 -0.00318 -0.01127 0.00503 D95 -2.36783 -0.00023 -0.00667 -0.00384 -0.01056 -2.37839 D96 1.90119 -0.00009 -0.00767 -0.00241 -0.01014 1.89105 D97 1.09769 0.00011 -0.00552 -0.00021 -0.00577 1.09192 D98 -2.78438 0.00005 -0.00637 -0.00036 -0.00678 -2.79115 D99 -0.78055 0.00009 -0.00531 -0.00062 -0.00594 -0.78650 D100 -0.03935 -0.00002 -0.00441 -0.00147 -0.00585 -0.04520 D101 2.36177 -0.00007 -0.00526 -0.00162 -0.00685 2.35492 D102 -1.91759 -0.00004 -0.00420 -0.00188 -0.00602 -1.92361 D103 -0.51907 -0.00001 -0.00863 -0.00191 -0.01054 -0.52961 D104 1.43398 -0.00016 -0.00921 -0.00218 -0.01139 1.42259 D105 -2.64549 -0.00011 -0.00880 -0.00245 -0.01125 -2.65675 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.065870 0.001800 NO RMS Displacement 0.014939 0.001200 NO Predicted change in Energy=-3.054512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.560066 0.281947 -0.036099 2 6 0 -0.618780 -1.469143 0.387415 3 1 0 0.357078 -1.774267 0.770713 4 1 0 -1.376417 -1.635763 1.155561 5 1 0 -0.864995 -2.054653 -0.500348 6 6 0 -2.187906 0.816359 -0.599651 7 1 0 -2.903920 0.738330 0.220231 8 1 0 -2.137515 1.851853 -0.940656 9 1 0 -2.511444 0.182251 -1.427331 10 6 0 0.610588 0.512356 -1.391531 11 1 0 0.787684 1.574311 -1.564587 12 1 0 1.549830 0.014965 -1.161128 13 1 0 0.179098 0.069767 -2.292014 14 6 0 -0.093200 1.211330 1.447984 15 1 0 0.822731 0.747560 1.816353 16 1 0 -0.879494 1.013958 2.184097 17 6 0 0.096612 2.714843 1.223920 18 1 0 -0.868090 3.177432 0.994395 19 1 0 0.749374 2.881984 0.366944 20 6 0 0.723457 3.384812 2.444869 21 1 0 1.711020 2.963484 2.653126 22 1 0 0.848050 4.457703 2.274742 23 1 0 0.105791 3.254789 3.339190 24 7 0 3.020887 0.982692 0.727680 25 8 0 3.010280 3.186936 -0.360260 26 8 0 2.574527 -1.022456 2.073913 27 16 0 3.886441 2.084000 -0.033027 28 16 0 3.617271 -0.374596 1.306371 29 8 0 5.211496 2.337566 0.495399 30 8 0 4.975387 -0.333799 1.809462 31 9 0 4.177378 1.357830 -1.485786 32 9 0 3.736760 -1.304251 -0.052074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802535 0.000000 3 H 2.391677 1.091933 0.000000 4 H 2.400853 1.091707 1.781094 0.000000 5 H 2.401710 1.091589 1.785406 1.782991 0.000000 6 C 1.803621 2.942783 3.881518 3.122849 3.162699 7 H 2.401591 3.181628 4.153346 2.973958 3.532309 8 H 2.402326 3.885788 4.722343 4.139670 4.132066 9 H 2.398613 3.098804 4.109475 3.356307 2.928111 10 C 1.805746 2.932974 3.157248 3.879470 3.092101 11 H 2.413070 3.879570 4.105121 4.731502 4.127146 12 H 2.405958 3.050153 2.890678 4.081039 3.248281 13 H 2.383388 3.191269 3.579447 4.149004 2.968730 14 C 1.812242 2.930184 3.094388 3.136574 3.880505 15 H 2.358072 3.005593 2.769441 3.309551 4.008481 16 H 2.359479 3.076009 3.361690 2.885454 4.077111 17 C 2.817420 4.326346 4.519441 4.593720 5.161965 18 H 3.088791 4.692680 5.105917 4.842646 5.441414 19 H 2.938923 4.561203 4.690160 5.054795 5.265812 20 C 4.174974 5.440184 5.436279 5.592671 6.386335 21 H 4.424975 5.496326 5.274743 5.738296 6.462349 22 H 4.975914 6.390705 6.429666 6.582641 7.283299 23 H 4.546837 5.617252 5.652576 5.557219 6.623795 24 N 3.727952 4.401642 3.833869 5.135725 5.082676 25 O 4.614262 5.950477 5.738651 6.693225 6.520095 26 O 3.997411 3.638821 2.679670 4.102375 4.418435 27 S 4.797794 5.753140 5.290428 6.553400 6.318464 28 S 4.436601 4.470643 3.588157 5.152690 5.116399 29 O 6.149715 6.963822 6.367758 7.721642 7.563521 30 O 5.867408 5.882681 4.948002 6.516756 6.512037 31 F 5.069763 5.873993 5.431069 6.839807 6.167792 32 F 4.580284 4.380761 3.510006 5.264301 4.684037 6 7 8 9 10 6 C 0.000000 7 H 1.091316 0.000000 8 H 1.091363 1.781844 0.000000 9 H 1.091707 1.782617 1.778833 0.000000 10 C 2.924220 3.873062 3.090245 3.139640 0.000000 11 H 3.218653 4.184779 3.003849 3.583423 1.090440 12 H 3.863698 4.718824 4.125443 4.073426 1.087501 13 H 3.004031 4.032785 3.220046 2.828312 1.092217 14 C 2.955775 3.103427 3.208597 3.895427 3.007778 15 H 3.860796 4.054087 4.193283 4.685914 3.223484 16 H 3.082246 2.833910 3.471134 4.049372 3.906029 17 C 3.485495 3.730575 3.228229 4.499457 3.457702 18 H 3.139676 3.270039 2.667025 4.187658 3.870628 19 H 3.718700 4.238318 3.332434 4.597926 2.954088 20 C 4.933770 5.011063 4.690086 5.976196 4.793924 21 H 5.512923 5.671681 5.381655 6.497276 4.855742 22 H 5.544236 5.668513 5.103219 6.578073 5.391077 23 H 5.169280 5.011870 5.031673 6.245810 5.491400 24 N 5.377824 5.951517 5.490710 5.990949 3.243734 25 O 5.718224 6.427317 5.349682 6.376223 3.738371 26 O 5.762807 6.045651 6.289087 6.291036 4.268724 27 S 6.231025 6.927047 6.096370 6.818627 3.879022 28 S 6.225060 6.704047 6.566869 6.733822 4.135880 29 O 7.633109 8.276065 7.503741 8.245367 5.297192 30 O 7.644570 8.109167 7.933070 8.172868 5.478485 31 F 6.449440 7.310203 6.357602 6.791594 3.666838 32 F 6.316525 6.953051 6.727383 6.568187 3.855795 11 12 13 14 15 11 H 0.000000 12 H 1.781910 0.000000 13 H 1.778533 1.777868 0.000000 14 C 3.159635 3.307311 3.919809 0.000000 15 H 3.480733 3.151311 4.213354 1.090737 0.000000 16 H 4.140786 4.253249 4.695496 1.095023 1.761752 17 C 3.090981 3.884538 4.400571 1.531922 2.179090 18 H 3.443831 4.527009 4.642701 2.161424 3.072258 19 H 2.332872 3.345973 3.912013 2.160940 2.581073 20 C 4.399747 5.004196 5.807230 2.526803 2.712930 21 H 4.535576 4.823720 5.930834 2.788838 2.529736 22 H 4.801879 5.660002 6.368418 3.479716 3.738439 23 H 5.228385 5.730145 6.469946 2.791412 3.019807 24 N 3.254488 2.582266 4.245909 3.204473 2.464221 25 O 2.998482 3.582695 4.632926 4.099312 3.933647 26 O 4.814009 3.548484 5.098269 3.535301 2.503614 27 S 3.493960 3.318624 4.785870 4.335030 3.820026 28 S 4.477410 3.242626 4.996686 4.037674 3.054304 29 O 4.939252 4.641805 6.183657 5.505963 4.851216 30 O 5.706307 4.547579 6.323714 5.311182 4.291146 31 F 3.397514 2.968619 4.277307 5.183272 4.746600 32 F 4.389859 2.784420 4.422919 4.821506 4.023992 16 17 18 19 20 16 H 0.000000 17 C 2.183514 0.000000 18 H 2.469036 1.094221 0.000000 19 H 3.073235 1.090157 1.759879 0.000000 20 C 2.873744 1.527256 2.163308 2.138055 0.000000 21 H 3.275881 2.170430 3.073918 2.481538 1.093695 22 H 3.853830 2.169435 2.494699 2.476352 1.093417 23 H 2.706723 2.183115 2.540175 3.063890 1.094635 24 N 4.163544 3.434820 4.473496 2.982820 3.741271 25 O 5.130880 3.349920 4.108155 2.394477 3.624564 26 O 4.011157 4.563985 5.536789 4.635685 4.794589 27 S 5.364211 4.042361 4.985655 3.261586 4.223334 28 S 4.787419 4.684707 5.729983 4.439896 4.878882 29 O 6.457847 5.180263 6.157576 4.497046 5.003964 30 O 6.019670 5.782692 6.865806 5.502845 5.684251 31 F 6.257655 5.082976 5.909230 4.184121 5.611442 32 F 5.628885 5.570634 6.510394 5.159905 6.107539 21 22 23 24 25 21 H 0.000000 22 H 1.766517 0.000000 23 H 1.769831 1.769463 0.000000 24 N 3.057226 4.380677 4.525505 0.000000 25 O 3.289149 3.637764 4.703891 2.458133 0.000000 26 O 4.119326 5.749191 5.098078 2.456053 4.882014 27 S 3.566702 4.493561 5.199606 1.593969 1.446101 28 S 4.073122 5.653092 5.443830 1.591473 3.978770 29 O 4.159434 5.167273 5.915798 2.586196 2.509767 30 O 4.715923 6.341126 6.239470 2.592965 4.578745 31 F 5.078547 5.902137 6.592167 2.525398 2.444290 32 F 5.443830 6.852652 6.743104 2.520039 4.559991 26 27 28 29 30 26 O 0.000000 27 S 3.976227 0.000000 28 S 1.447812 2.812674 0.000000 29 O 4.553576 1.448896 3.248854 0.000000 30 O 2.511635 3.228981 1.448876 2.986419 0.000000 31 F 4.572346 1.649993 3.333341 2.440159 3.789074 32 F 2.439265 3.391609 1.650426 3.967040 2.437476 31 32 31 F 0.000000 32 F 3.055545 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.640339 -0.416224 -0.382027 2 6 0 -2.767974 -2.179921 -0.032434 3 1 0 -1.790728 -2.550454 0.283812 4 1 0 -3.492364 -2.344011 0.767665 5 1 0 -3.090043 -2.710899 -0.930154 6 6 0 -4.265237 0.223740 -0.832806 7 1 0 -4.940824 0.143585 0.020497 8 1 0 -4.178832 1.270090 -1.130729 9 1 0 -4.663829 -0.354661 -1.668511 10 6 0 -1.531210 -0.181884 -1.787599 11 1 0 -1.308351 0.876828 -1.923692 12 1 0 -0.608414 -0.735370 -1.630248 13 1 0 -2.031281 -0.560490 -2.681760 14 6 0 -2.049386 0.419370 1.113559 15 1 0 -1.140929 -0.105783 1.411266 16 1 0 -2.805616 0.227498 1.881919 17 6 0 -1.793531 1.920348 0.945076 18 1 0 -2.743482 2.440335 0.788469 19 1 0 -1.178316 2.094261 0.062066 20 6 0 -1.070176 2.501329 2.158225 21 1 0 -0.096384 2.022355 2.294169 22 1 0 -0.898958 3.573423 2.028373 23 1 0 -1.646522 2.360983 3.078201 24 7 0 1.007014 0.069973 0.216347 25 8 0 1.054599 2.319883 -0.772624 26 8 0 0.527456 -1.970542 1.496394 27 16 0 1.888021 1.160905 -0.541568 28 16 0 1.561239 -1.340493 0.702359 29 8 0 3.250104 1.323752 -0.075190 30 8 0 2.943915 -1.390396 1.132429 31 9 0 2.065016 0.489008 -2.038132 32 9 0 1.561562 -2.211252 -0.699670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5039486 0.2825601 0.2429265 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1852.2967388394 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1852.2251957383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1852.2489783085 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.83D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000684 -0.000862 0.001902 Ang= -0.25 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17685552. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2424. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1781 607. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-11 for 1976 1349. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04247 SCF Done: E(RB3LYP) = -1931.62382503 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.92 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000319298 -0.000053017 0.000071295 2 6 0.000081012 0.000005188 -0.000077418 3 1 -0.000009423 -0.000125710 0.000085655 4 1 0.000008210 0.000036216 -0.000017773 5 1 0.000018183 0.000014233 0.000008472 6 6 -0.000060048 0.000049789 -0.000034835 7 1 -0.000018706 0.000030836 -0.000020559 8 1 -0.000037855 0.000007098 -0.000008788 9 1 0.000017299 0.000028189 -0.000010126 10 6 -0.000135983 -0.000163117 -0.000454576 11 1 0.000079955 -0.000078518 0.000077719 12 1 0.000055319 0.000018115 0.000340021 13 1 -0.000070851 0.000031616 0.000047224 14 6 -0.000338368 -0.000393135 0.000093362 15 1 0.000083660 0.000741092 0.000166475 16 1 0.000037870 -0.000062960 -0.000053247 17 6 0.000314735 0.000012663 -0.000007830 18 1 0.000051561 0.000018401 0.000104009 19 1 -0.000513755 0.000056451 -0.000340653 20 6 -0.000000880 -0.000017854 0.000125646 21 1 -0.000053591 -0.000023636 0.000059119 22 1 0.000032464 0.000025407 0.000041889 23 1 -0.000017983 0.000007753 -0.000061457 24 7 -0.000665493 -0.000173302 0.000017985 25 8 0.000105277 0.000173114 0.000060764 26 8 -0.000192022 -0.000045695 -0.000119967 27 16 0.001064802 0.000365255 0.000275718 28 16 0.000806423 -0.000077813 0.000587428 29 8 -0.000349054 -0.000095589 -0.000246367 30 8 -0.000519159 0.000018027 -0.000184833 31 9 -0.000030734 -0.000097768 -0.000126785 32 9 -0.000062164 -0.000231330 -0.000397570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064802 RMS 0.000241693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547190 RMS 0.000102754 Search for a local minimum. Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -4.22D-05 DEPred=-3.05D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.9364D-01 3.3226D-01 Trust test= 1.38D+00 RLast= 1.11D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00292 0.00363 0.00402 0.00507 Eigenvalues --- 0.00657 0.00846 0.01073 0.01340 0.01506 Eigenvalues --- 0.02091 0.02450 0.02931 0.03172 0.03653 Eigenvalues --- 0.03860 0.04036 0.04194 0.04708 0.04768 Eigenvalues --- 0.05170 0.05207 0.05410 0.05468 0.05490 Eigenvalues --- 0.05712 0.06125 0.06174 0.06380 0.06443 Eigenvalues --- 0.06821 0.06933 0.07377 0.07553 0.08520 Eigenvalues --- 0.08601 0.09261 0.09977 0.10901 0.11026 Eigenvalues --- 0.11521 0.11759 0.11981 0.12870 0.13691 Eigenvalues --- 0.14063 0.14319 0.15825 0.16006 0.16015 Eigenvalues --- 0.16044 0.16052 0.16173 0.16337 0.17558 Eigenvalues --- 0.18019 0.18819 0.19214 0.20846 0.21924 Eigenvalues --- 0.24394 0.24883 0.25092 0.25964 0.29073 Eigenvalues --- 0.29588 0.30338 0.32669 0.33570 0.34117 Eigenvalues --- 0.34212 0.34352 0.34552 0.34592 0.34658 Eigenvalues --- 0.34668 0.34697 0.34703 0.34723 0.34751 Eigenvalues --- 0.34939 0.36678 0.37652 0.42327 0.46261 Eigenvalues --- 0.51806 0.81321 0.92405 1.00726 1.02207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.50227678D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96450 0.19647 -0.11792 -0.21234 0.16929 Iteration 1 RMS(Cart)= 0.00364738 RMS(Int)= 0.00004414 Iteration 2 RMS(Cart)= 0.00000765 RMS(Int)= 0.00004333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40630 0.00001 0.00022 0.00006 0.00026 3.40656 R2 3.40835 0.00014 0.00052 0.00039 0.00091 3.40926 R3 3.41236 -0.00003 -0.00002 -0.00001 -0.00003 3.41234 R4 3.42464 0.00014 0.00024 0.00053 0.00075 3.42539 R5 2.06345 -0.00007 -0.00006 -0.00019 -0.00028 2.06318 R6 2.06303 -0.00003 0.00000 -0.00003 -0.00003 2.06300 R7 2.06280 -0.00002 -0.00003 -0.00005 -0.00008 2.06272 R8 5.06384 -0.00010 -0.00129 -0.00285 -0.00415 5.05969 R9 2.06229 0.00000 0.00002 0.00001 0.00003 2.06232 R10 2.06238 0.00000 -0.00003 -0.00004 -0.00007 2.06230 R11 2.06303 -0.00001 -0.00002 -0.00005 -0.00007 2.06296 R12 2.06063 -0.00008 0.00002 -0.00007 -0.00005 2.06059 R13 2.05508 0.00003 0.00004 -0.00003 0.00002 2.05509 R14 2.06399 -0.00002 -0.00004 0.00005 0.00001 2.06400 R15 5.26179 -0.00010 -0.00230 -0.01040 -0.01268 5.24911 R16 2.06119 -0.00008 0.00001 -0.00006 0.00000 2.06120 R17 2.06929 -0.00005 -0.00005 -0.00006 -0.00012 2.06918 R18 2.89491 0.00013 0.00036 0.00020 0.00063 2.89555 R19 4.65670 -0.00002 0.00107 -0.00197 -0.00095 4.65575 R20 4.73114 0.00017 0.00075 0.00135 0.00216 4.73330 R21 2.06778 -0.00006 -0.00005 -0.00009 -0.00014 2.06764 R22 2.06010 0.00013 -0.00014 0.00035 0.00027 2.06037 R23 2.88610 0.00011 -0.00003 0.00017 0.00014 2.88624 R24 4.52491 0.00027 0.00263 0.01026 0.01293 4.53784 R25 2.06678 -0.00003 -0.00003 -0.00007 -0.00010 2.06668 R26 2.06626 0.00002 -0.00002 0.00000 -0.00002 2.06624 R27 2.06856 -0.00004 -0.00002 -0.00005 -0.00007 2.06849 R28 3.01217 0.00053 0.00030 0.00015 0.00038 3.01254 R29 3.00745 0.00026 0.00053 0.00070 0.00120 3.00864 R30 2.73273 0.00020 0.00014 0.00010 0.00019 2.73293 R31 2.73597 0.00003 0.00017 -0.00004 0.00012 2.73609 R32 2.73802 -0.00043 -0.00026 -0.00007 -0.00033 2.73769 R33 3.11803 0.00015 0.00022 0.00034 0.00056 3.11859 R34 2.73798 -0.00055 -0.00031 -0.00021 -0.00052 2.73746 R35 3.11885 0.00041 0.00020 -0.00029 -0.00008 3.11877 A1 1.90907 0.00005 0.00020 -0.00016 0.00003 1.90909 A2 1.89804 -0.00010 -0.00038 0.00001 -0.00034 1.89770 A3 1.89039 0.00003 0.00016 0.00056 0.00071 1.89110 A4 1.88890 -0.00002 -0.00040 -0.00079 -0.00119 1.88771 A5 1.91392 -0.00008 -0.00043 -0.00032 -0.00074 1.91318 A6 1.96303 0.00013 0.00084 0.00069 0.00153 1.96455 A7 1.90162 0.00007 -0.00011 0.00019 0.00009 1.90172 A8 1.91367 -0.00004 0.00012 -0.00020 -0.00009 1.91358 A9 1.91488 0.00000 0.00004 0.00009 0.00012 1.91501 A10 1.90772 -0.00001 -0.00018 -0.00019 -0.00038 1.90733 A11 1.91471 -0.00003 -0.00003 0.00001 -0.00002 1.91469 A12 1.91117 0.00002 0.00017 0.00011 0.00028 1.91144 A13 2.55325 -0.00008 0.00024 -0.00027 -0.00001 2.55324 A14 1.91371 0.00003 -0.00010 0.00013 0.00003 1.91373 A15 1.91462 0.00005 -0.00023 0.00001 -0.00022 1.91439 A16 1.90950 -0.00002 0.00021 -0.00012 0.00010 1.90960 A17 1.91015 -0.00004 -0.00007 -0.00020 -0.00026 1.90989 A18 1.91093 0.00000 0.00002 0.00012 0.00014 1.91107 A19 1.90487 -0.00002 0.00017 0.00006 0.00023 1.90510 A20 1.92696 0.00003 0.00007 0.00004 0.00011 1.92707 A21 1.92040 -0.00012 0.00011 0.00105 0.00117 1.92157 A22 1.88708 -0.00003 -0.00032 -0.00059 -0.00092 1.88615 A23 1.91642 -0.00003 -0.00044 -0.00034 -0.00078 1.91564 A24 1.90493 0.00003 0.00022 -0.00015 0.00007 1.90500 A25 1.90767 0.00012 0.00037 -0.00002 0.00035 1.90802 A26 2.93838 0.00019 -0.00131 0.00035 -0.00095 2.93743 A27 1.84923 0.00001 0.00051 0.00080 0.00126 1.85049 A28 1.84740 -0.00003 -0.00026 0.00009 -0.00014 1.84726 A29 1.99925 0.00012 -0.00092 -0.00065 -0.00156 1.99769 A30 1.87477 0.00001 0.00031 0.00036 0.00063 1.87540 A31 1.94191 -0.00010 0.00022 -0.00072 -0.00039 1.94152 A32 1.94357 -0.00001 0.00021 0.00023 0.00036 1.94393 A33 2.16433 0.00002 -0.00009 0.00151 0.00152 2.16585 A34 2.74638 -0.00013 -0.00120 -0.00427 -0.00543 2.74095 A35 1.03416 0.00000 -0.00016 0.00011 -0.00005 1.03411 A36 1.91384 0.00009 -0.00028 -0.00014 -0.00050 1.91334 A37 1.91734 0.00009 -0.00002 0.00004 0.00027 1.91760 A38 1.94386 -0.00027 0.00086 -0.00025 0.00055 1.94441 A39 1.87360 -0.00011 -0.00012 -0.00046 -0.00065 1.87294 A40 1.92207 -0.00001 0.00046 -0.00052 -0.00001 1.92206 A41 1.89170 0.00022 -0.00093 0.00135 0.00032 1.89202 A42 2.53860 -0.00011 0.00216 -0.00461 -0.00233 2.53627 A43 1.93247 0.00004 -0.00045 0.00003 -0.00042 1.93206 A44 1.93138 0.00009 -0.00027 -0.00007 -0.00034 1.93104 A45 1.94920 -0.00009 0.00013 0.00008 0.00021 1.94941 A46 1.88046 -0.00002 0.00013 0.00014 0.00026 1.88072 A47 1.88408 0.00000 0.00027 -0.00017 0.00010 1.88418 A48 1.88385 -0.00001 0.00022 -0.00001 0.00022 1.88407 A49 2.43589 0.00009 0.00027 -0.00005 0.00025 2.43614 A50 1.66318 0.00005 0.00008 0.00055 0.00065 1.66384 A51 2.16433 -0.00014 -0.00042 -0.00090 -0.00137 2.16297 A52 1.98911 0.00007 -0.00013 -0.00033 -0.00028 1.98884 A53 1.12554 0.00009 0.00049 0.00194 0.00240 1.12794 A54 2.05298 0.00008 -0.00109 0.00258 0.00150 2.05447 A55 1.70424 0.00004 0.00030 -0.00050 -0.00022 1.70402 A56 1.88174 -0.00018 -0.00036 0.00018 -0.00020 1.88154 A57 2.03026 0.00011 0.00014 -0.00006 0.00012 2.03038 A58 1.78428 0.00000 0.00010 -0.00012 -0.00007 1.78421 A59 2.09803 0.00006 0.00013 -0.00013 0.00000 2.09802 A60 1.81652 0.00002 -0.00008 0.00015 0.00008 1.81660 A61 1.80995 -0.00002 0.00008 -0.00001 0.00008 1.81003 A62 1.88021 -0.00008 -0.00021 -0.00020 -0.00038 1.87983 A63 2.04149 -0.00005 0.00014 -0.00031 -0.00020 2.04130 A64 1.78057 0.00011 0.00000 0.00009 0.00009 1.78065 A65 2.09859 0.00009 0.00005 0.00021 0.00027 2.09885 A66 1.80950 -0.00008 -0.00006 0.00001 -0.00007 1.80943 A67 1.80678 0.00003 0.00008 0.00027 0.00036 1.80713 A68 1.57490 -0.00003 0.00114 0.00104 0.00220 1.57710 D1 -3.09674 0.00000 0.00041 0.00032 0.00074 -3.09599 D2 -1.00955 0.00000 0.00020 0.00008 0.00028 -1.00928 D3 1.09000 0.00000 0.00050 0.00013 0.00064 1.09063 D4 1.12687 0.00006 0.00099 0.00135 0.00237 1.12923 D5 -3.06914 0.00006 0.00078 0.00111 0.00190 -3.06724 D6 -0.96959 0.00005 0.00108 0.00117 0.00226 -0.96733 D7 -1.01145 -0.00005 0.00010 0.00017 0.00028 -1.01117 D8 1.07573 -0.00005 -0.00011 -0.00007 -0.00019 1.07554 D9 -3.10790 -0.00006 0.00019 -0.00001 0.00017 -3.10773 D10 1.13015 0.00004 0.00104 -0.00269 -0.00166 1.12849 D11 -3.05488 0.00004 0.00075 -0.00285 -0.00211 -3.05698 D12 -0.96579 0.00003 0.00095 -0.00285 -0.00191 -0.96770 D13 -3.08775 -0.00007 0.00047 -0.00323 -0.00275 -3.09049 D14 -0.98959 -0.00007 0.00018 -0.00338 -0.00319 -0.99278 D15 1.09949 -0.00007 0.00038 -0.00338 -0.00299 1.09650 D16 -0.94057 0.00002 0.00099 -0.00309 -0.00209 -0.94266 D17 1.15759 0.00003 0.00070 -0.00324 -0.00254 1.15505 D18 -3.03651 0.00002 0.00089 -0.00324 -0.00234 -3.03885 D19 -2.98456 0.00003 0.00095 -0.00160 -0.00065 -2.98520 D20 -0.86648 -0.00007 0.00053 -0.00131 -0.00078 -0.86725 D21 1.21583 0.00000 0.00084 -0.00107 -0.00023 1.21559 D22 1.22633 0.00004 0.00115 -0.00096 0.00019 1.22652 D23 -2.93878 -0.00005 0.00072 -0.00067 0.00006 -2.93871 D24 -0.85647 0.00001 0.00104 -0.00044 0.00061 -0.85587 D25 -0.89077 0.00008 0.00143 -0.00045 0.00097 -0.88980 D26 1.22731 -0.00002 0.00101 -0.00016 0.00084 1.22815 D27 -2.97357 0.00004 0.00132 0.00007 0.00139 -2.97218 D28 0.92219 0.00002 0.00018 0.00348 0.00364 0.92583 D29 -1.06532 0.00002 -0.00027 0.00269 0.00244 -1.06288 D30 3.06964 -0.00002 0.00024 0.00274 0.00307 3.07271 D31 3.00441 0.00004 0.00026 0.00344 0.00366 3.00808 D32 1.01691 0.00004 -0.00019 0.00264 0.00246 1.01937 D33 -1.13131 0.00000 0.00032 0.00269 0.00309 -1.12822 D34 -1.17603 0.00005 0.00000 0.00266 0.00264 -1.17339 D35 3.11965 0.00005 -0.00045 0.00187 0.00144 3.12109 D36 0.97143 0.00000 0.00006 0.00192 0.00207 0.97350 D37 0.52023 -0.00002 0.00001 -0.00590 -0.00590 0.51433 D38 -1.57064 0.00000 0.00004 -0.00565 -0.00562 -1.57626 D39 2.61679 0.00000 -0.00004 -0.00567 -0.00571 2.61108 D40 0.02496 0.00005 -0.00011 0.00556 0.00546 0.03042 D41 -1.46236 -0.00001 -0.00122 0.00643 0.00516 -1.45720 D42 -0.20276 0.00003 -0.00039 0.00112 0.00072 -0.20204 D43 1.92160 -0.00003 -0.00050 0.00163 0.00112 1.92272 D44 -2.27246 0.00006 -0.00028 0.00123 0.00094 -2.27152 D45 -0.73441 0.00005 -0.00038 0.00051 0.00010 -0.73430 D46 1.26917 -0.00003 -0.00167 -0.00282 -0.00452 1.26465 D47 -0.31707 0.00001 -0.00045 -0.00372 -0.00416 -0.32123 D48 -3.04547 -0.00006 -0.00159 -0.00218 -0.00382 -3.04929 D49 1.65148 -0.00002 -0.00037 -0.00309 -0.00345 1.64802 D50 -0.91412 -0.00012 -0.00101 -0.00210 -0.00320 -0.91732 D51 -2.50036 -0.00008 0.00021 -0.00301 -0.00283 -2.50319 D52 1.18562 0.00007 -0.00265 0.00023 -0.00241 1.18321 D53 -0.86952 0.00010 -0.00232 0.00086 -0.00147 -0.87100 D54 -2.96561 -0.00006 -0.00170 -0.00069 -0.00241 -2.96802 D55 -3.00088 0.00009 -0.00248 0.00027 -0.00217 -3.00305 D56 1.22716 0.00013 -0.00214 0.00090 -0.00123 1.22593 D57 -0.86893 -0.00004 -0.00152 -0.00065 -0.00216 -0.87109 D58 -0.90990 0.00004 -0.00181 0.00040 -0.00138 -0.91128 D59 -2.96505 0.00007 -0.00148 0.00102 -0.00045 -2.96550 D60 1.22205 -0.00010 -0.00086 -0.00053 -0.00138 1.22067 D61 0.66021 0.00021 0.00233 0.00701 0.00931 0.66952 D62 -2.70644 0.00016 0.00191 0.00467 0.00656 -2.69988 D63 -2.94582 0.00005 0.00086 0.00192 0.00276 -2.94306 D64 -0.02929 0.00000 0.00044 -0.00042 0.00001 -0.02928 D65 -0.17182 -0.00001 0.00049 0.00156 0.00205 -0.16978 D66 1.87062 0.00005 -0.00087 0.00448 0.00359 1.87421 D67 -2.01010 -0.00006 0.00087 -0.00246 -0.00155 -2.01165 D68 0.03234 0.00000 -0.00049 0.00047 0.00000 0.03234 D69 -1.58329 0.00006 0.00332 0.00027 0.00352 -1.57977 D70 2.61991 -0.00002 0.00374 0.00069 0.00436 2.62426 D71 0.54420 -0.00007 0.00378 0.00084 0.00456 0.54876 D72 1.06364 0.00000 0.00130 -0.00384 -0.00245 1.06119 D73 -3.13567 0.00006 0.00099 -0.00370 -0.00261 -3.13828 D74 -1.03653 0.00004 0.00117 -0.00370 -0.00243 -1.03896 D75 -3.09235 -0.00008 0.00182 -0.00455 -0.00273 -3.09508 D76 -1.00848 -0.00002 0.00151 -0.00440 -0.00289 -1.01137 D77 1.09067 -0.00004 0.00170 -0.00441 -0.00271 1.08796 D78 -1.04752 -0.00009 0.00139 -0.00462 -0.00333 -1.05085 D79 1.03636 -0.00003 0.00108 -0.00447 -0.00349 1.03287 D80 3.13550 -0.00005 0.00126 -0.00447 -0.00331 3.13219 D81 1.03038 -0.00004 -0.00179 0.00379 0.00211 1.03249 D82 -0.23433 0.00000 -0.00117 -0.00244 -0.00360 -0.23794 D83 2.18247 0.00001 -0.00122 -0.00251 -0.00370 2.17877 D84 -2.14262 0.00004 -0.00100 -0.00262 -0.00360 -2.14622 D85 -3.10455 0.00003 -0.00074 0.00021 -0.00054 -3.10509 D86 -0.68774 0.00004 -0.00080 0.00014 -0.00064 -0.68838 D87 1.27035 0.00007 -0.00058 0.00003 -0.00053 1.26982 D88 0.04571 -0.00001 -0.00069 0.00067 -0.00001 0.04570 D89 -2.38215 0.00001 -0.00068 0.00090 0.00023 -2.38192 D90 1.94419 -0.00008 -0.00083 0.00065 -0.00017 1.94402 D91 3.01180 -0.00001 -0.00090 -0.00104 -0.00192 3.00988 D92 0.58395 0.00000 -0.00089 -0.00081 -0.00168 0.58226 D93 -1.37290 -0.00008 -0.00104 -0.00106 -0.00208 -1.37498 D94 0.00503 -0.00010 0.00067 -0.00264 -0.00185 0.00318 D95 -2.37839 -0.00013 0.00074 -0.00261 -0.00181 -2.38020 D96 1.89105 -0.00016 0.00061 -0.00264 -0.00197 1.88908 D97 1.09192 0.00013 0.00137 0.00108 0.00251 1.09442 D98 -2.79115 0.00004 0.00139 0.00057 0.00202 -2.78913 D99 -0.78650 0.00006 0.00147 0.00104 0.00257 -0.78392 D100 -0.04520 0.00001 0.00068 -0.00062 0.00004 -0.04515 D101 2.35492 -0.00008 0.00071 -0.00112 -0.00044 2.35448 D102 -1.92361 -0.00006 0.00079 -0.00065 0.00011 -1.92350 D103 -0.52961 -0.00004 0.00079 -0.00120 -0.00044 -0.53005 D104 1.42259 -0.00012 0.00054 -0.00139 -0.00084 1.42175 D105 -2.65675 -0.00004 0.00061 -0.00101 -0.00040 -2.65715 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.013864 0.001800 NO RMS Displacement 0.003644 0.001200 NO Predicted change in Energy=-7.855111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.558271 0.281275 -0.034338 2 6 0 -0.618622 -1.470066 0.388499 3 1 0 0.356455 -1.776042 0.772687 4 1 0 -1.376869 -1.636287 1.156105 5 1 0 -0.864376 -2.055163 -0.499609 6 6 0 -2.185881 0.817475 -0.598396 7 1 0 -2.902644 0.738153 0.220727 8 1 0 -2.134701 1.853710 -0.936903 9 1 0 -2.508916 0.185290 -1.427693 10 6 0 0.611102 0.510237 -1.391102 11 1 0 0.789111 1.571928 -1.564684 12 1 0 1.550641 0.012477 -1.162678 13 1 0 0.177185 0.067969 -2.290584 14 6 0 -0.091861 1.211052 1.450128 15 1 0 0.825643 0.750164 1.818202 16 1 0 -0.877516 1.012242 2.186442 17 6 0 0.094331 2.715091 1.224271 18 1 0 -0.871468 3.174318 0.992957 19 1 0 0.747052 2.883132 0.367257 20 6 0 0.717853 3.389086 2.444800 21 1 0 1.705213 2.968951 2.656115 22 1 0 0.841901 4.461528 2.271524 23 1 0 0.098455 3.261152 3.338179 24 7 0 3.022047 0.982402 0.726519 25 8 0 3.016089 3.189023 -0.356791 26 8 0 2.574940 -1.024773 2.069905 27 16 0 3.890256 2.083825 -0.031407 28 16 0 3.617604 -0.377509 1.301633 29 8 0 5.215260 2.333987 0.498295 30 8 0 4.976434 -0.339546 1.802224 31 9 0 4.180770 1.359952 -1.485731 32 9 0 3.732697 -1.304901 -0.058683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802673 0.000000 3 H 2.391770 1.091785 0.000000 4 H 2.400896 1.091690 1.780717 0.000000 5 H 2.401899 1.091545 1.785237 1.783114 0.000000 6 C 1.804103 2.943316 3.881967 3.123095 3.163571 7 H 2.402058 3.181374 4.153018 2.973363 3.532143 8 H 2.402562 3.886215 4.722674 4.139453 4.133308 9 H 2.399097 3.100318 4.110820 3.357929 2.930099 10 C 1.805732 2.932713 3.158148 3.879158 3.090805 11 H 2.413127 3.879480 4.106019 4.731470 4.126038 12 H 2.406848 3.051194 2.893185 4.082340 3.247631 13 H 2.382654 3.190038 3.579963 4.147196 2.966501 14 C 1.812639 2.931369 3.095584 3.137679 3.881548 15 H 2.359444 3.009879 2.773978 3.314299 4.012265 16 H 2.359681 3.075951 3.360940 2.885421 4.077256 17 C 2.816638 4.326934 4.521384 4.593862 5.161996 18 H 3.085956 4.690373 5.105132 4.839831 5.438315 19 H 2.938504 4.562439 4.693063 5.055539 5.266395 20 C 4.175297 5.442967 5.441058 5.594905 6.388493 21 H 4.425551 5.499742 5.280285 5.740860 6.465532 22 H 4.975137 6.392395 6.433463 6.584105 7.284079 23 H 4.548058 5.621320 5.658767 5.560840 6.627131 24 N 3.726816 4.402650 3.836212 5.137367 5.082762 25 O 4.618985 5.955979 5.744670 6.698548 6.525327 26 O 3.993821 3.636516 2.677472 4.101923 4.415088 27 S 4.799853 5.756426 5.294610 6.556831 6.321152 28 S 4.433593 4.469127 3.587586 5.152714 5.113427 29 O 6.150690 6.965418 6.369899 7.723468 7.564551 30 O 5.864413 5.880590 4.946481 6.516400 6.508213 31 F 5.072337 5.878427 5.436938 6.844275 6.171624 32 F 4.574818 4.377354 3.508869 5.262433 4.678717 6 7 8 9 10 6 C 0.000000 7 H 1.091331 0.000000 8 H 1.091324 1.781660 0.000000 9 H 1.091670 1.782686 1.778914 0.000000 10 C 2.923336 3.872513 3.090412 3.137107 0.000000 11 H 3.217685 4.184726 3.003695 3.580296 1.090415 12 H 3.863682 4.719340 4.125876 4.071867 1.087509 13 H 3.001556 4.030034 3.219648 2.823736 1.092223 14 C 2.955719 3.104120 3.206886 3.895664 3.009632 15 H 3.861833 4.056130 4.191903 4.687665 3.225403 16 H 3.083030 2.835543 3.470427 4.050591 3.907278 17 C 3.481728 3.727901 3.221992 4.495520 3.459568 18 H 3.132857 3.264493 2.657841 4.180319 3.870281 19 H 3.715040 4.235881 3.326416 4.593640 2.956508 20 C 4.930101 5.008187 4.682986 5.972650 4.797219 21 H 5.510109 5.669208 5.375731 6.495009 4.860280 22 H 5.539226 5.664883 5.094593 6.572548 5.392661 23 H 5.165886 5.009054 5.024361 6.242824 5.495129 24 N 5.376348 5.951256 5.488004 5.988954 3.243442 25 O 5.722159 6.432083 5.352590 6.379257 3.745618 26 O 5.760132 6.044112 6.285481 6.288325 4.265148 27 S 6.232541 6.929495 6.096965 6.819345 3.883015 28 S 6.222422 6.702738 6.563412 6.730543 4.132550 29 O 7.634097 8.277928 7.504158 8.245558 5.300392 30 O 7.642018 8.108171 7.929781 8.169350 5.474997 31 F 6.451038 7.312550 6.358473 6.792282 3.670627 32 F 6.310733 6.948374 6.721194 6.561448 3.848951 11 12 13 14 15 11 H 0.000000 12 H 1.781410 0.000000 13 H 1.778560 1.778098 0.000000 14 C 3.161555 3.310763 3.920707 0.000000 15 H 3.481457 3.155226 4.215211 1.090738 0.000000 16 H 4.142685 4.255830 4.695509 1.094960 1.762111 17 C 3.093188 3.888765 4.400946 1.532258 2.179108 18 H 3.444808 4.528864 4.640120 2.161297 3.072090 19 H 2.335256 3.350690 3.913312 2.161536 2.580886 20 C 4.402624 5.010880 5.809130 2.527616 2.714434 21 H 4.539389 4.831957 5.934677 2.788206 2.529577 22 H 4.803027 5.664813 6.368519 3.480258 3.738982 23 H 5.231496 5.737635 6.471908 2.793541 3.023937 24 N 3.253175 2.583574 4.246450 3.205045 2.463716 25 O 3.005566 3.589907 4.641110 4.103252 3.934041 26 O 4.810641 3.546078 5.094818 3.534807 2.504755 27 S 3.497153 3.323260 4.791081 4.337504 3.819890 28 S 4.473974 3.239946 4.993891 4.038032 3.055084 29 O 4.942409 4.645178 6.188286 5.507495 4.849679 30 O 5.702935 4.544296 6.320596 5.311868 4.291479 31 F 3.399193 2.972815 4.283188 5.186214 4.748125 32 F 4.382794 2.777708 4.416766 4.820143 4.024544 16 17 18 19 20 16 H 0.000000 17 C 2.184023 0.000000 18 H 2.469619 1.094149 0.000000 19 H 3.073904 1.090300 1.759515 0.000000 20 C 2.874254 1.527331 2.163311 2.138463 0.000000 21 H 3.274110 2.170153 3.073688 2.482803 1.093640 22 H 3.855023 2.169249 2.495451 2.475189 1.093409 23 H 2.708619 2.183302 2.539362 3.064304 1.094599 24 N 4.163995 3.438239 4.476040 2.986209 3.748856 25 O 5.134839 3.355747 4.115231 2.401321 3.629163 26 O 4.010295 4.566739 5.538041 4.638093 4.803277 27 S 5.366451 4.047749 4.991244 3.267654 4.230774 28 S 4.787525 4.688668 5.732584 4.443524 4.889031 29 O 6.459007 5.186154 6.164341 4.503734 5.012862 30 O 6.020273 5.787899 6.870233 5.507491 5.696588 31 F 6.260353 5.087189 5.912776 4.188563 5.617673 32 F 5.627061 5.571716 6.509046 5.160923 6.114755 21 22 23 24 25 21 H 0.000000 22 H 1.766636 0.000000 23 H 1.769821 1.769566 0.000000 24 N 3.066556 4.386843 4.534409 0.000000 25 O 3.293088 3.640660 4.708566 2.458205 0.000000 26 O 4.129152 5.757045 5.109858 2.456286 4.882575 27 S 3.575001 4.499937 5.207491 1.594168 1.446204 28 S 4.085419 5.662287 5.456353 1.592106 3.978987 29 O 4.168908 5.176586 5.925055 2.586320 2.509704 30 O 4.730345 6.353339 6.254508 2.593129 4.577674 31 F 5.086467 5.906334 6.599240 2.525715 2.444686 32 F 5.454047 6.858445 6.752425 2.520580 4.560455 26 27 28 29 30 26 O 0.000000 27 S 3.976046 0.000000 28 S 1.447874 2.812383 0.000000 29 O 4.552198 1.448724 3.248086 0.000000 30 O 2.511645 3.227183 1.448604 2.984132 0.000000 31 F 4.572543 1.650287 3.332465 2.440343 3.785766 32 F 2.439213 3.392497 1.650383 3.968592 2.437574 31 32 31 F 0.000000 32 F 3.055925 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.638786 -0.418280 -0.381718 2 6 0 -2.768058 -2.181071 -0.027478 3 1 0 -1.791881 -2.551217 0.292001 4 1 0 -3.494005 -2.342454 0.771736 5 1 0 -3.088413 -2.714483 -0.924314 6 6 0 -4.263002 0.221651 -0.836906 7 1 0 -4.940472 0.142707 0.015037 8 1 0 -4.175559 1.267699 -1.135447 9 1 0 -4.659888 -0.357453 -1.672885 10 6 0 -1.529407 -0.189270 -1.787954 11 1 0 -1.305793 0.868794 -1.927601 12 1 0 -0.606480 -0.742318 -1.629776 13 1 0 -2.030626 -0.570354 -2.680426 14 6 0 -2.050318 0.422454 1.112448 15 1 0 -1.140385 -0.098725 1.412622 16 1 0 -2.806871 0.231257 1.880569 17 6 0 -1.798332 1.923760 0.938103 18 1 0 -2.749588 2.439782 0.776869 19 1 0 -1.182072 2.096036 0.055324 20 6 0 -1.079759 2.512854 2.150276 21 1 0 -0.105992 2.035633 2.291999 22 1 0 -0.909395 3.584305 2.014218 23 1 0 -1.658868 2.377383 3.069203 24 7 0 1.006934 0.071282 0.216791 25 8 0 1.060128 2.320104 -0.774541 26 8 0 0.525352 -1.967294 1.499611 27 16 0 1.891377 1.159989 -0.540739 28 16 0 1.559796 -1.339959 0.704176 29 8 0 3.252678 1.321186 -0.072044 30 8 0 2.942393 -1.390924 1.133454 31 9 0 2.070015 0.485937 -2.036463 32 9 0 1.557721 -2.212455 -0.696720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5037631 0.2825365 0.2427411 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1852.0345533224 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1851.9630409047 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.9868256985 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001078 0.000512 0.000052 Ang= 0.14 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17656428. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 594. Iteration 1 A*A^-1 deviation from orthogonality is 3.96D-15 for 2008 803. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 1002. Iteration 1 A^-1*A deviation from orthogonality is 5.92D-11 for 1710 1349. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04246 SCF Done: E(RB3LYP) = -1931.62383919 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.93 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000167134 -0.000094377 0.000084811 2 6 0.000012611 0.000077735 -0.000013412 3 1 0.000098236 -0.000132581 0.000083876 4 1 -0.000018775 0.000020854 -0.000027288 5 1 -0.000004418 0.000019783 -0.000017453 6 6 0.000061671 0.000000010 0.000135084 7 1 -0.000019423 0.000032877 -0.000028805 8 1 -0.000029016 0.000015906 -0.000048306 9 1 0.000024841 0.000013851 -0.000015785 10 6 -0.000032519 -0.000073474 -0.000406102 11 1 0.000050031 -0.000045654 0.000071319 12 1 0.000012051 -0.000030599 0.000357838 13 1 -0.000029954 0.000039001 0.000030665 14 6 -0.000206475 -0.000227960 -0.000171935 15 1 0.000030238 0.000677673 0.000141629 16 1 0.000021601 -0.000045112 -0.000031654 17 6 0.000248657 -0.000043372 0.000003935 18 1 0.000004281 0.000080759 0.000130173 19 1 -0.000478580 -0.000013512 -0.000267525 20 6 -0.000014379 -0.000112840 0.000022491 21 1 0.000013792 0.000011564 0.000080434 22 1 0.000043573 0.000021375 0.000063933 23 1 -0.000022627 -0.000010251 -0.000061470 24 7 -0.000464357 -0.000398351 0.000072561 25 8 0.000139367 0.000079852 0.000085797 26 8 -0.000111456 -0.000052917 -0.000163568 27 16 0.000714002 0.000363903 0.000118991 28 16 0.000293332 0.000171255 0.000539400 29 8 -0.000182117 -0.000052157 -0.000208102 30 8 -0.000244381 -0.000041283 -0.000100879 31 9 -0.000036533 -0.000035618 -0.000054531 32 9 -0.000040407 -0.000216342 -0.000406123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714002 RMS 0.000186621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501634 RMS 0.000084618 Search for a local minimum. Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.42D-05 DEPred=-7.86D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 8.9364D-01 1.0430D-01 Trust test= 1.80D+00 RLast= 3.48D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00236 0.00299 0.00391 0.00493 Eigenvalues --- 0.00674 0.00751 0.01005 0.01221 0.01506 Eigenvalues --- 0.02111 0.02488 0.02807 0.02939 0.03611 Eigenvalues --- 0.03847 0.04116 0.04167 0.04740 0.04851 Eigenvalues --- 0.05010 0.05191 0.05419 0.05469 0.05491 Eigenvalues --- 0.05601 0.06138 0.06179 0.06256 0.06397 Eigenvalues --- 0.06768 0.06921 0.07381 0.07458 0.08540 Eigenvalues --- 0.08740 0.09490 0.09999 0.10918 0.10957 Eigenvalues --- 0.11508 0.11809 0.12027 0.12993 0.13682 Eigenvalues --- 0.13979 0.14336 0.15915 0.16008 0.16031 Eigenvalues --- 0.16047 0.16095 0.16099 0.16345 0.17154 Eigenvalues --- 0.17652 0.18940 0.19080 0.20747 0.21898 Eigenvalues --- 0.24847 0.24916 0.25361 0.26019 0.29507 Eigenvalues --- 0.29802 0.30383 0.32833 0.33658 0.34118 Eigenvalues --- 0.34305 0.34351 0.34536 0.34619 0.34646 Eigenvalues --- 0.34670 0.34702 0.34704 0.34736 0.34769 Eigenvalues --- 0.34983 0.35984 0.36710 0.42410 0.47272 Eigenvalues --- 0.50119 0.81733 0.92384 1.00301 1.01336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.28398993D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.24657 -1.53232 -2.64759 2.20610 -0.27275 Iteration 1 RMS(Cart)= 0.00828054 RMS(Int)= 0.00009251 Iteration 2 RMS(Cart)= 0.00006618 RMS(Int)= 0.00002994 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40656 -0.00003 0.00064 0.00001 0.00065 3.40721 R2 3.40926 -0.00004 0.00163 -0.00046 0.00117 3.41043 R3 3.41234 0.00000 -0.00003 0.00011 0.00008 3.41242 R4 3.42539 -0.00001 0.00187 -0.00100 0.00089 3.42628 R5 2.06318 0.00002 -0.00034 0.00023 -0.00015 2.06303 R6 2.06300 -0.00001 -0.00014 0.00008 -0.00005 2.06294 R7 2.06272 0.00000 -0.00013 0.00000 -0.00013 2.06259 R8 5.05969 -0.00012 -0.00503 -0.00675 -0.01182 5.04787 R9 2.06232 -0.00001 0.00002 0.00000 0.00002 2.06233 R10 2.06230 0.00002 -0.00005 -0.00003 -0.00008 2.06222 R11 2.06296 0.00000 -0.00026 0.00021 -0.00005 2.06291 R12 2.06059 -0.00005 -0.00030 0.00019 -0.00011 2.06047 R13 2.05509 0.00000 -0.00004 0.00002 -0.00001 2.05509 R14 2.06400 -0.00003 0.00003 -0.00015 -0.00011 2.06389 R15 5.24911 -0.00012 -0.02558 -0.01475 -0.04031 5.20880 R16 2.06120 -0.00009 -0.00066 0.00024 -0.00040 2.06080 R17 2.06918 -0.00003 -0.00030 -0.00003 -0.00033 2.06885 R18 2.89555 -0.00003 -0.00009 0.00087 0.00081 2.89635 R19 4.65575 -0.00003 -0.00099 -0.00569 -0.00676 4.64899 R20 4.73330 0.00015 0.00576 -0.00069 0.00509 4.73839 R21 2.06764 0.00000 -0.00040 0.00034 -0.00006 2.06758 R22 2.06037 0.00004 0.00039 0.00003 0.00047 2.06084 R23 2.88624 0.00005 0.00032 0.00003 0.00035 2.88658 R24 4.53784 0.00021 0.02954 0.01038 0.03996 4.57780 R25 2.06668 0.00002 -0.00017 0.00011 -0.00007 2.06661 R26 2.06624 0.00001 0.00003 -0.00001 0.00002 2.06627 R27 2.06849 -0.00003 -0.00025 0.00001 -0.00024 2.06826 R28 3.01254 0.00050 0.00181 0.00004 0.00180 3.01435 R29 3.00864 0.00007 0.00306 -0.00041 0.00267 3.01131 R30 2.73293 0.00008 0.00055 -0.00006 0.00049 2.73342 R31 2.73609 -0.00006 0.00027 -0.00010 0.00021 2.73630 R32 2.73769 -0.00026 -0.00066 -0.00018 -0.00084 2.73685 R33 3.11859 0.00006 0.00117 0.00012 0.00129 3.11988 R34 2.73746 -0.00026 -0.00113 -0.00008 -0.00121 2.73625 R35 3.11877 0.00039 0.00041 0.00062 0.00102 3.11979 A1 1.90909 0.00000 0.00016 -0.00017 -0.00004 1.90905 A2 1.89770 -0.00006 -0.00079 0.00045 -0.00034 1.89736 A3 1.89110 0.00006 0.00133 0.00043 0.00177 1.89287 A4 1.88771 0.00003 -0.00242 -0.00016 -0.00256 1.88515 A5 1.91318 -0.00008 -0.00152 -0.00064 -0.00213 1.91105 A6 1.96455 0.00005 0.00320 0.00008 0.00325 1.96781 A7 1.90172 0.00005 0.00034 0.00023 0.00057 1.90229 A8 1.91358 -0.00003 -0.00044 0.00038 -0.00006 1.91351 A9 1.91501 -0.00002 0.00008 -0.00064 -0.00056 1.91445 A10 1.90733 0.00001 -0.00054 0.00009 -0.00050 1.90683 A11 1.91469 -0.00002 0.00001 -0.00002 0.00003 1.91473 A12 1.91144 0.00001 0.00055 -0.00003 0.00052 1.91196 A13 2.55324 -0.00009 -0.00052 -0.00083 -0.00148 2.55176 A14 1.91373 0.00005 0.00050 0.00049 0.00099 1.91473 A15 1.91439 0.00006 0.00018 -0.00047 -0.00029 1.91411 A16 1.90960 -0.00005 -0.00045 -0.00037 -0.00082 1.90877 A17 1.90989 -0.00004 -0.00062 0.00026 -0.00036 1.90953 A18 1.91107 0.00000 0.00034 0.00014 0.00048 1.91155 A19 1.90510 -0.00003 0.00004 -0.00006 -0.00001 1.90509 A20 1.92707 0.00002 0.00023 -0.00057 -0.00034 1.92673 A21 1.92157 -0.00014 0.00230 0.00001 0.00229 1.92386 A22 1.88615 0.00002 -0.00191 0.00021 -0.00170 1.88445 A23 1.91564 0.00001 -0.00189 -0.00015 -0.00202 1.91362 A24 1.90500 0.00001 0.00012 0.00033 0.00044 1.90544 A25 1.90802 0.00009 0.00117 0.00019 0.00135 1.90936 A26 2.93743 0.00024 0.00022 0.00298 0.00320 2.94063 A27 1.85049 0.00001 0.00302 0.00051 0.00347 1.85396 A28 1.84726 -0.00002 -0.00031 -0.00050 -0.00080 1.84645 A29 1.99769 0.00014 -0.00107 0.00037 -0.00069 1.99700 A30 1.87540 -0.00001 0.00138 -0.00005 0.00139 1.87679 A31 1.94152 -0.00008 -0.00318 -0.00039 -0.00354 1.93798 A32 1.94393 -0.00003 0.00051 0.00005 0.00056 1.94449 A33 2.16585 0.00005 0.00383 0.00159 0.00545 2.17130 A34 2.74095 -0.00010 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0.00181 1.99065 A53 1.12794 0.00008 0.00496 0.00253 0.00749 1.13543 A54 2.05447 0.00007 0.00480 0.00405 0.00885 2.06332 A55 1.70402 0.00002 -0.00047 -0.00106 -0.00158 1.70243 A56 1.88154 -0.00013 -0.00048 -0.00025 -0.00078 1.88076 A57 2.03038 0.00014 0.00150 -0.00065 0.00089 2.03127 A58 1.78421 0.00001 0.00036 -0.00084 -0.00050 1.78371 A59 2.09802 0.00000 -0.00045 0.00073 0.00027 2.09830 A60 1.81660 0.00001 -0.00055 0.00077 0.00026 1.81686 A61 1.81003 -0.00003 -0.00050 0.00020 -0.00030 1.80972 A62 1.87983 -0.00004 -0.00069 -0.00043 -0.00110 1.87874 A63 2.04130 -0.00002 -0.00009 0.00026 0.00016 2.04146 A64 1.78065 0.00007 0.00093 -0.00110 -0.00020 1.78046 A65 2.09885 0.00004 -0.00005 0.00097 0.00091 2.09977 A66 1.80943 -0.00006 -0.00024 -0.00014 -0.00037 1.80906 A67 1.80713 0.00000 0.00043 0.00003 0.00047 1.80761 A68 1.57710 -0.00009 0.00306 0.00026 0.00331 1.58042 D1 -3.09599 0.00001 0.00159 -0.00010 0.00154 -3.09445 D2 -1.00928 0.00003 0.00087 0.00036 0.00125 -1.00803 D3 1.09063 0.00001 0.00132 0.00016 0.00150 1.09213 D4 1.12923 0.00001 0.00487 -0.00007 0.00485 1.13408 D5 -3.06724 0.00003 0.00415 0.00039 0.00455 -3.06269 D6 -0.96733 0.00001 0.00460 0.00019 0.00480 -0.96253 D7 -1.01117 -0.00005 0.00063 -0.00072 0.00000 -1.01117 D8 1.07554 -0.00003 -0.00008 -0.00025 -0.00030 1.07524 D9 -3.10773 -0.00005 0.00037 -0.00045 -0.00005 -3.10778 D10 1.12849 0.00002 -0.00481 -0.00219 -0.00700 1.12149 D11 -3.05698 0.00005 -0.00514 -0.00185 -0.00700 -3.06398 D12 -0.96770 0.00002 -0.00526 -0.00244 -0.00769 -0.97539 D13 -3.09049 -0.00003 -0.00707 -0.00183 -0.00890 -3.09939 D14 -0.99278 -0.00001 -0.00740 -0.00150 -0.00890 -1.00168 D15 1.09650 -0.00003 -0.00751 -0.00208 -0.00959 1.08691 D16 -0.94266 0.00000 -0.00562 -0.00223 -0.00785 -0.95051 D17 1.15505 0.00002 -0.00595 -0.00190 -0.00786 1.14720 D18 -3.03885 -0.00001 -0.00607 -0.00248 -0.00855 -3.04740 D19 -2.98520 0.00002 -0.00215 -0.00075 -0.00290 -2.98811 D20 -0.86725 -0.00004 -0.00285 -0.00132 -0.00415 -0.87140 D21 1.21559 -0.00001 -0.00126 -0.00095 -0.00221 1.21339 D22 1.22652 0.00004 -0.00052 -0.00071 -0.00122 1.22530 D23 -2.93871 -0.00003 -0.00122 -0.00127 -0.00246 -2.94118 D24 -0.85587 0.00000 0.00037 -0.00091 -0.00052 -0.85639 D25 -0.88980 0.00008 0.00099 0.00015 0.00115 -0.88865 D26 1.22815 0.00002 0.00029 -0.00041 -0.00010 1.22806 D27 -2.97218 0.00005 0.00189 -0.00005 0.00184 -2.97034 D28 0.92583 0.00001 0.00943 0.00400 0.01352 0.93935 D29 -1.06288 0.00003 0.00669 0.00406 0.01079 -1.05209 D30 3.07271 0.00000 0.00694 0.00412 0.01111 3.08382 D31 3.00808 0.00001 0.00954 0.00369 0.01329 3.02136 D32 1.01937 0.00003 0.00680 0.00374 0.01056 1.02993 D33 -1.12822 0.00000 0.00704 0.00380 0.01087 -1.11735 D34 -1.17339 0.00002 0.00754 0.00310 0.01070 -1.16269 D35 3.12109 0.00004 0.00480 0.00315 0.00797 3.12906 D36 0.97350 0.00001 0.00505 0.00321 0.00829 0.98179 D37 0.51433 -0.00001 -0.01542 -0.00518 -0.02060 0.49373 D38 -1.57626 -0.00001 -0.01476 -0.00583 -0.02057 -1.59682 D39 2.61108 -0.00002 -0.01511 -0.00583 -0.02092 2.59017 D40 0.03042 0.00001 0.01454 0.00502 0.01950 0.04992 D41 -1.45720 -0.00001 0.01475 0.00702 0.02175 -1.43545 D42 -0.20204 0.00003 0.00111 0.00003 0.00113 -0.20091 D43 1.92272 -0.00004 0.00164 -0.00078 0.00087 1.92359 D44 -2.27152 0.00004 0.00136 -0.00035 0.00101 -2.27051 D45 -0.73430 0.00002 0.00152 0.00253 0.00405 -0.73026 D46 1.26465 -0.00002 -0.00995 -0.00284 -0.01283 1.25182 D47 -0.32123 0.00002 -0.00981 -0.00456 -0.01433 -0.33555 D48 -3.04929 -0.00005 -0.00830 -0.00319 -0.01152 -3.06081 D49 1.64802 -0.00001 -0.00816 -0.00491 -0.01302 1.63501 D50 -0.91732 -0.00014 -0.00867 -0.00340 -0.01210 -0.92942 D51 -2.50319 -0.00010 -0.00853 -0.00512 -0.01360 -2.51679 D52 1.18321 0.00009 0.00132 0.00344 0.00476 1.18797 D53 -0.87100 0.00010 0.00156 0.00378 0.00532 -0.86567 D54 -2.96802 -0.00003 -0.00100 0.00366 0.00267 -2.96535 D55 -3.00305 0.00014 0.00210 0.00408 0.00614 -2.99690 D56 1.22593 0.00015 0.00234 0.00442 0.00671 1.23264 D57 -0.87109 0.00001 -0.00022 0.00430 0.00405 -0.86704 D58 -0.91128 0.00005 0.00210 0.00379 0.00589 -0.90540 D59 -2.96550 0.00006 0.00233 0.00412 0.00645 -2.95904 D60 1.22067 -0.00008 -0.00022 0.00401 0.00379 1.22447 D61 0.66952 0.00016 0.02069 0.00583 0.02655 0.69607 D62 -2.69988 0.00012 0.01404 0.00371 0.01778 -2.68210 D63 -2.94306 0.00003 0.00627 0.00041 0.00668 -2.93638 D64 -0.02928 -0.00001 -0.00038 -0.00171 -0.00209 -0.03136 D65 -0.16978 -0.00001 0.00410 0.00211 0.00617 -0.16361 D66 1.87421 0.00006 0.00916 0.00686 0.01601 1.89022 D67 -2.01165 -0.00006 -0.00461 -0.00287 -0.00752 -2.01917 D68 0.03234 0.00001 0.00045 0.00188 0.00232 0.03466 D69 -1.57977 0.00007 0.00449 0.00361 0.00804 -1.57173 D70 2.62426 -0.00005 0.00486 0.00333 0.00813 2.63239 D71 0.54876 -0.00012 0.00538 0.00344 0.00878 0.55754 D72 1.06119 0.00000 -0.00897 0.00109 -0.00784 1.05335 D73 -3.13828 0.00005 -0.00901 0.00228 -0.00669 3.13822 D74 -1.03896 0.00003 -0.00865 0.00136 -0.00725 -1.04621 D75 -3.09508 -0.00006 -0.01087 0.00144 -0.00945 -3.10453 D76 -1.01137 -0.00001 -0.01090 0.00262 -0.00830 -1.01966 D77 1.08796 -0.00003 -0.01055 0.00171 -0.00886 1.07910 D78 -1.05085 -0.00005 -0.01081 0.00081 -0.01003 -1.06088 D79 1.03287 0.00000 -0.01084 0.00199 -0.00888 1.02399 D80 3.13219 -0.00002 -0.01049 0.00108 -0.00944 3.12275 D81 1.03249 -0.00008 0.00528 0.00013 0.00535 1.03784 D82 -0.23794 0.00003 -0.00670 -0.00045 -0.00708 -0.24502 D83 2.17877 0.00003 -0.00635 -0.00029 -0.00660 2.17217 D84 -2.14622 0.00005 -0.00607 -0.00086 -0.00689 -2.15310 D85 -3.10509 0.00006 0.00096 0.00192 0.00292 -3.10217 D86 -0.68838 0.00006 0.00131 0.00208 0.00340 -0.68498 D87 1.26982 0.00008 0.00158 0.00151 0.00311 1.27293 D88 0.04570 0.00001 0.00063 0.00268 0.00330 0.04899 D89 -2.38192 0.00000 0.00159 0.00138 0.00296 -2.37896 D90 1.94402 -0.00004 0.00052 0.00193 0.00245 1.94646 D91 3.00988 -0.00001 -0.00436 0.00110 -0.00326 3.00662 D92 0.58226 -0.00002 -0.00340 -0.00019 -0.00360 0.57866 D93 -1.37498 -0.00006 -0.00447 0.00035 -0.00411 -1.37910 D94 0.00318 -0.00008 -0.00534 -0.00408 -0.00935 -0.00617 D95 -2.38020 -0.00014 -0.00666 -0.00354 -0.01013 -2.39033 D96 1.88908 -0.00011 -0.00535 -0.00479 -0.01010 1.87899 D97 1.09442 0.00008 0.00440 -0.00065 0.00372 1.09814 D98 -2.78913 0.00006 0.00336 0.00032 0.00366 -2.78546 D99 -0.78392 0.00004 0.00371 0.00078 0.00448 -0.77944 D100 -0.04515 -0.00001 -0.00054 -0.00259 -0.00311 -0.04827 D101 2.35448 -0.00003 -0.00157 -0.00162 -0.00317 2.35131 D102 -1.92350 -0.00005 -0.00123 -0.00116 -0.00236 -1.92586 D103 -0.53005 -0.00005 -0.00216 -0.00166 -0.00385 -0.53389 D104 1.42175 -0.00009 -0.00266 -0.00256 -0.00522 1.41653 D105 -2.65715 -0.00007 -0.00262 -0.00151 -0.00413 -2.66128 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.029714 0.001800 NO RMS Displacement 0.008261 0.001200 NO Predicted change in Energy=-1.946096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.554150 0.278664 -0.030743 2 6 0 -0.622006 -1.472298 0.393981 3 1 0 0.350301 -1.781664 0.782229 4 1 0 -1.383463 -1.634945 1.159130 5 1 0 -0.866461 -2.057048 -0.494626 6 6 0 -2.179059 0.820425 -0.599241 7 1 0 -2.900267 0.738320 0.215708 8 1 0 -2.124565 1.858286 -0.932061 9 1 0 -2.498357 0.193031 -1.433577 10 6 0 0.615076 0.500402 -1.388892 11 1 0 0.795453 1.561113 -1.565607 12 1 0 1.554828 0.002773 -1.161074 13 1 0 0.177741 0.056603 -2.285888 14 6 0 -0.090204 1.211579 1.453100 15 1 0 0.832153 0.760519 1.820592 16 1 0 -0.873520 1.007738 2.190275 17 6 0 0.086057 2.717022 1.225736 18 1 0 -0.883914 3.170637 1.001056 19 1 0 0.731464 2.889943 0.363853 20 6 0 0.711621 3.393828 2.443892 21 1 0 1.698985 2.974140 2.655898 22 1 0 0.835328 4.465964 2.268414 23 1 0 0.092513 3.267386 3.337531 24 7 0 3.022444 0.984178 0.722919 25 8 0 3.027242 3.198619 -0.344995 26 8 0 2.573048 -1.028404 2.057927 27 16 0 3.896820 2.087143 -0.027649 28 16 0 3.616675 -0.380949 1.290914 29 8 0 5.223008 2.327318 0.502494 30 8 0 4.976105 -0.348670 1.788408 31 9 0 4.183342 1.371145 -1.487426 32 9 0 3.725678 -1.302667 -0.074407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803015 0.000000 3 H 2.392469 1.091707 0.000000 4 H 2.401137 1.091662 1.780315 0.000000 5 H 2.401724 1.091474 1.785135 1.783360 0.000000 6 C 1.804723 2.944059 3.882910 3.123089 3.164445 7 H 2.403390 3.179479 4.151802 2.970374 3.529168 8 H 2.402870 3.887012 4.723663 4.138233 4.135700 9 H 2.399003 3.103866 4.113887 3.362531 2.933866 10 C 1.805776 2.932669 3.160964 3.878953 3.087914 11 H 2.412864 3.879531 4.109095 4.731454 4.123112 12 H 2.408641 3.054936 2.900264 4.086444 3.248024 13 H 2.381314 3.187292 3.580830 4.143289 2.960827 14 C 1.813110 2.933896 3.098971 3.140324 3.883316 15 H 2.362512 3.022460 2.788023 3.329374 4.022960 16 H 2.359336 3.072541 3.355756 2.882200 4.074514 17 C 2.816770 4.329385 4.528212 4.593859 5.163205 18 H 3.088180 4.689774 5.108469 4.834061 5.437468 19 H 2.937224 4.567487 4.705767 5.057667 5.269068 20 C 4.174954 5.446088 5.447696 5.597191 6.390406 21 H 4.422697 5.502189 5.286517 5.743297 6.466852 22 H 4.974962 6.395332 6.440252 6.585942 7.285614 23 H 4.549274 5.624911 5.664709 5.563881 6.629831 24 N 3.722604 4.407322 3.846264 5.144133 5.084787 25 O 4.631550 5.973320 5.765402 6.714168 6.542580 26 O 3.981248 3.629618 2.671218 4.102403 4.404981 27 S 4.804346 5.767770 5.310495 6.568391 6.330974 28 S 4.424664 4.467879 3.590259 5.156671 5.108422 29 O 6.152794 6.972305 6.380067 7.731504 7.569580 30 O 5.855475 5.877568 4.946103 6.518788 6.501260 31 F 5.075360 5.892048 5.457449 6.857854 6.183743 32 F 4.562833 4.376130 3.515171 5.266436 4.672624 6 7 8 9 10 6 C 0.000000 7 H 1.091340 0.000000 8 H 1.091281 1.781406 0.000000 9 H 1.091646 1.782979 1.778852 0.000000 10 C 2.921156 3.871560 3.091631 3.128888 0.000000 11 H 3.214064 4.184306 3.002699 3.569071 1.090355 12 H 3.863434 4.720638 4.127143 4.066787 1.087505 13 H 2.997117 4.024531 3.221727 2.811859 1.092163 14 C 2.954391 3.106697 3.200914 3.894810 3.013322 15 H 3.863493 4.062893 4.186212 4.690837 3.227316 16 H 3.085598 2.842393 3.469514 4.054151 3.909442 17 C 3.472517 3.722035 3.206301 4.485719 3.468363 18 H 3.124395 3.255551 2.645453 4.171331 3.884453 19 H 3.698865 4.223848 3.301607 4.575569 2.965733 20 C 4.923321 5.006221 4.668929 5.965218 4.803277 21 H 5.502149 5.666262 5.360794 6.486606 4.863596 22 H 5.531720 5.662472 5.079763 6.563242 5.399081 23 H 5.161960 5.009858 5.013024 6.239209 5.501667 24 N 5.369409 5.949471 5.476744 5.979601 3.238704 25 O 5.729399 6.442267 5.355581 6.383636 3.766781 26 O 5.749890 6.039226 6.272207 6.277073 4.248701 27 S 6.232784 6.933897 6.093227 6.816346 3.891088 28 S 6.213415 6.699206 6.551155 6.719072 4.119191 29 O 7.633816 8.282194 7.500984 8.241542 5.305469 30 O 7.633088 8.105070 7.917773 8.157341 5.462118 31 F 6.447660 7.312910 6.351019 6.784980 3.674293 32 F 6.296737 6.939231 6.704666 6.543933 3.828155 11 12 13 14 15 11 H 0.000000 12 H 1.780090 0.000000 13 H 1.778742 1.778895 0.000000 14 C 3.165305 3.316813 3.922473 0.000000 15 H 3.479748 3.160185 4.217455 1.090526 0.000000 16 H 4.147089 4.258916 4.695300 1.094788 1.762697 17 C 3.103380 3.901448 4.406556 1.532684 2.176791 18 H 3.463900 4.545067 4.650626 2.161533 3.070048 19 H 2.343651 3.367355 3.918616 2.162985 2.581991 20 C 4.409303 5.020561 5.813167 2.527212 2.708754 21 H 4.542480 4.839327 5.936956 2.784697 2.519773 22 H 4.810349 5.674428 6.373111 3.480282 3.732409 23 H 5.238917 5.747478 6.476050 2.794781 3.022011 24 N 3.244949 2.581954 4.243306 3.205222 2.460139 25 O 3.025260 3.612121 4.664652 4.110954 3.930969 26 O 4.795357 3.530165 5.077741 3.532174 2.507447 27 S 3.501499 3.333793 4.801487 4.342302 3.816819 28 S 4.459889 3.226563 4.981087 4.037747 3.055662 29 O 4.946448 4.650431 6.195638 5.511691 4.844776 30 O 5.689863 4.530795 6.307807 5.311713 4.289951 31 F 3.394111 2.981281 4.290734 5.189928 4.748297 32 F 4.360176 2.756376 4.396148 4.818264 4.027436 16 17 18 19 20 16 H 0.000000 17 C 2.184668 0.000000 18 H 2.468294 1.094117 0.000000 19 H 3.074814 1.090547 1.759052 0.000000 20 C 2.875833 1.527514 2.162711 2.140293 0.000000 21 H 3.271288 2.170946 3.073838 2.489308 1.093605 22 H 3.858185 2.169650 2.497972 2.474264 1.093422 23 H 2.712088 2.182343 2.534143 3.064879 1.094474 24 N 4.163198 3.446438 4.485264 3.001576 3.756070 25 O 5.142324 3.368931 4.136397 2.422466 3.630165 26 O 4.005274 4.572295 5.540714 4.649168 4.813525 27 S 5.370330 4.060743 5.008753 3.288957 4.238093 28 S 4.785306 4.697546 5.740478 4.458994 4.900779 29 O 6.462008 5.202231 6.185002 4.528768 5.025841 30 O 6.018260 5.798934 6.880790 5.525844 5.711548 31 F 6.263338 5.095133 5.925184 4.201125 5.621331 32 F 5.623111 5.576299 6.512711 5.170626 6.122372 21 22 23 24 25 21 H 0.000000 22 H 1.766800 0.000000 23 H 1.769567 1.769569 0.000000 24 N 3.073744 4.392591 4.542436 0.000000 25 O 3.289380 3.638757 4.709391 2.458498 0.000000 26 O 4.140280 5.766459 5.122914 2.456561 4.883447 27 S 3.580317 4.505932 5.214418 1.595123 1.446463 28 S 4.098456 5.673090 5.469799 1.593519 3.979565 29 O 4.180223 5.190762 5.936593 2.587488 2.509739 30 O 4.746907 6.368448 6.270974 2.593944 4.575231 31 F 5.090065 5.907067 6.603849 2.526471 2.445686 32 F 5.463802 6.864403 6.762144 2.521890 4.563180 26 27 28 29 30 26 O 0.000000 27 S 3.976007 0.000000 28 S 1.447986 2.812217 0.000000 29 O 4.550003 1.448278 3.246016 0.000000 30 O 2.511845 3.224299 1.447961 2.979169 0.000000 31 F 4.573884 1.650969 3.333185 2.440277 3.783825 32 F 2.439390 3.394450 1.650924 3.968829 2.437983 31 32 31 F 0.000000 32 F 3.058652 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.635403 -0.420268 -0.380922 2 6 0 -2.775162 -2.179998 -0.013934 3 1 0 -1.803002 -2.552788 0.314330 4 1 0 -3.506439 -2.331747 0.782264 5 1 0 -3.092659 -2.718203 -0.908834 6 6 0 -4.254893 0.224463 -0.848469 7 1 0 -4.939370 0.149196 -0.001799 8 1 0 -4.161718 1.269793 -1.147631 9 1 0 -4.646682 -0.354486 -1.686926 10 6 0 -1.522820 -0.208425 -1.787373 11 1 0 -1.295362 0.847502 -1.936224 12 1 0 -0.600801 -0.761500 -1.624105 13 1 0 -2.025659 -0.595795 -2.676146 14 6 0 -2.051930 0.432162 1.109142 15 1 0 -1.138079 -0.078720 1.414301 16 1 0 -2.808533 0.241453 1.877090 17 6 0 -1.807517 1.934019 0.925269 18 1 0 -2.761854 2.444596 0.765127 19 1 0 -1.196108 2.105531 0.038671 20 6 0 -1.089161 2.532429 2.133230 21 1 0 -0.116294 2.055292 2.281022 22 1 0 -0.917565 3.602605 1.988841 23 1 0 -1.670355 2.404784 3.051812 24 7 0 1.005596 0.073241 0.216867 25 8 0 1.075991 2.322556 -0.772999 26 8 0 0.515262 -1.961795 1.502517 27 16 0 1.899890 1.157126 -0.538015 28 16 0 1.553514 -1.340548 0.707061 29 8 0 3.260893 1.309454 -0.066870 30 8 0 2.935118 -1.396192 1.136791 31 9 0 2.077587 0.481955 -2.034098 32 9 0 1.547821 -2.215458 -0.692956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5034849 0.2826630 0.2424666 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.6861034637 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1851.6146252530 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.6383989514 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001939 0.001034 0.000813 Ang= 0.27 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17554683. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 4.24D-15 for 2390 761. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 7.95D-09 for 1484 1410. Iteration 2 A*A^-1 deviation from unit magnitude is 3.22D-15 for 185. Iteration 2 A*A^-1 deviation from orthogonality is 5.61D-15 for 2408 851. Iteration 2 A^-1*A deviation from unit magnitude is 8.88D-16 for 141. Iteration 2 A^-1*A deviation from orthogonality is 7.22D-16 for 2419 730. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04244 SCF Done: E(RB3LYP) = -1931.62387511 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.92 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000035124 -0.000085122 0.000136517 2 6 0.000005260 0.000195018 0.000137866 3 1 0.000177790 -0.000077973 0.000008660 4 1 -0.000051344 -0.000006932 -0.000047705 5 1 -0.000037001 -0.000000926 -0.000046953 6 6 0.000185077 -0.000130891 0.000255683 7 1 0.000001087 0.000046279 -0.000017457 8 1 0.000005095 0.000024345 -0.000092958 9 1 -0.000036931 0.000002619 -0.000003151 10 6 0.000174034 0.000144545 -0.000201619 11 1 -0.000028794 0.000016503 0.000036537 12 1 -0.000129787 -0.000154316 0.000324316 13 1 0.000056708 0.000043066 -0.000037318 14 6 0.000076818 0.000047469 -0.000560162 15 1 -0.000054040 0.000296571 0.000092612 16 1 -0.000006973 -0.000012356 0.000062782 17 6 0.000049457 -0.000020759 0.000035923 18 1 -0.000019819 0.000088792 0.000077611 19 1 -0.000320706 -0.000097899 -0.000129460 20 6 -0.000037844 -0.000143329 -0.000090085 21 1 0.000064656 0.000029973 -0.000010779 22 1 0.000022886 -0.000000257 0.000061106 23 1 -0.000014034 -0.000005737 0.000037013 24 7 0.000242447 -0.000639483 0.000207370 25 8 0.000258634 -0.000133857 0.000133893 26 8 0.000100154 -0.000084171 -0.000190116 27 16 -0.000279323 0.000167747 -0.000243133 28 16 -0.000849006 0.000591733 0.000121982 29 8 0.000209876 0.000041373 -0.000027195 30 8 0.000360266 -0.000124809 0.000134758 31 9 -0.000085359 0.000107373 0.000114945 32 9 -0.000004160 -0.000124592 -0.000281484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849006 RMS 0.000187525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384942 RMS 0.000084670 Search for a local minimum. Step number 17 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -3.59D-05 DEPred=-1.95D-05 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 8.9364D-01 3.3561D-01 Trust test= 1.85D+00 RLast= 1.12D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00157 0.00203 0.00297 0.00394 0.00483 Eigenvalues --- 0.00655 0.00714 0.01011 0.01229 0.01490 Eigenvalues --- 0.02105 0.02505 0.02650 0.02961 0.03618 Eigenvalues --- 0.03829 0.04109 0.04182 0.04696 0.04877 Eigenvalues --- 0.04946 0.05190 0.05423 0.05477 0.05522 Eigenvalues --- 0.05609 0.06131 0.06148 0.06232 0.06410 Eigenvalues --- 0.06736 0.06911 0.07369 0.07444 0.08514 Eigenvalues --- 0.08705 0.09540 0.10023 0.10895 0.10960 Eigenvalues --- 0.11494 0.11791 0.12081 0.13253 0.13665 Eigenvalues --- 0.13946 0.14389 0.15654 0.15963 0.16018 Eigenvalues --- 0.16040 0.16061 0.16101 0.16420 0.16612 Eigenvalues --- 0.17715 0.18785 0.19034 0.20786 0.22243 Eigenvalues --- 0.24872 0.24913 0.25979 0.26265 0.29484 Eigenvalues --- 0.29955 0.30376 0.32818 0.33766 0.34126 Eigenvalues --- 0.34315 0.34382 0.34530 0.34613 0.34640 Eigenvalues --- 0.34671 0.34702 0.34708 0.34730 0.34808 Eigenvalues --- 0.34978 0.35902 0.36761 0.42639 0.47963 Eigenvalues --- 0.50442 0.82110 0.92377 1.00611 1.03906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.89094622D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08512 -2.48975 1.67848 -0.42102 0.14718 Iteration 1 RMS(Cart)= 0.00967936 RMS(Int)= 0.00011542 Iteration 2 RMS(Cart)= 0.00009122 RMS(Int)= 0.00005394 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40721 -0.00009 0.00049 -0.00020 0.00029 3.40750 R2 3.41043 -0.00021 0.00022 -0.00004 0.00018 3.41061 R3 3.41242 0.00004 0.00014 0.00004 0.00021 3.41263 R4 3.42628 -0.00025 0.00029 -0.00065 -0.00035 3.42593 R5 2.06303 0.00006 0.00016 -0.00015 -0.00003 2.06300 R6 2.06294 0.00000 -0.00003 -0.00003 -0.00006 2.06288 R7 2.06259 0.00005 -0.00007 0.00010 0.00003 2.06261 R8 5.04787 -0.00014 -0.00603 -0.00796 -0.01403 5.03384 R9 2.06233 -0.00002 -0.00001 -0.00004 -0.00005 2.06228 R10 2.06222 0.00004 -0.00001 0.00006 0.00004 2.06226 R11 2.06291 0.00002 0.00000 0.00006 0.00007 2.06298 R12 2.06047 0.00000 -0.00004 0.00000 -0.00004 2.06043 R13 2.05509 -0.00008 -0.00001 -0.00020 -0.00016 2.05492 R14 2.06389 -0.00001 -0.00015 0.00005 -0.00009 2.06380 R15 5.20880 -0.00013 -0.02763 -0.01253 -0.04012 5.16867 R16 2.06080 -0.00001 -0.00035 0.00024 -0.00016 2.06063 R17 2.06885 0.00005 -0.00024 0.00018 -0.00005 2.06880 R18 2.89635 -0.00018 0.00011 0.00034 0.00047 2.89683 R19 4.64899 -0.00005 -0.00902 -0.00368 -0.01295 4.63604 R20 4.73839 0.00007 0.00095 0.00201 0.00295 4.74133 R21 2.06758 0.00004 0.00009 -0.00013 -0.00004 2.06754 R22 2.06084 -0.00009 0.00011 0.00010 0.00033 2.06117 R23 2.88658 -0.00005 0.00006 0.00003 0.00009 2.88668 R24 4.57780 0.00010 0.02439 0.01154 0.03604 4.61384 R25 2.06661 0.00004 0.00003 -0.00014 -0.00011 2.06651 R26 2.06627 -0.00001 0.00002 -0.00001 0.00001 2.06627 R27 2.06826 0.00004 -0.00018 0.00028 0.00010 2.06836 R28 3.01435 0.00017 0.00131 -0.00020 0.00103 3.01537 R29 3.01131 -0.00036 0.00164 -0.00063 0.00107 3.01238 R30 2.73342 -0.00019 0.00033 -0.00024 0.00012 2.73354 R31 2.73630 -0.00023 0.00018 -0.00029 0.00001 2.73630 R32 2.73685 0.00019 -0.00052 0.00023 -0.00029 2.73656 R33 3.11988 -0.00017 0.00076 -0.00029 0.00047 3.12035 R34 2.73625 0.00038 -0.00075 0.00034 -0.00041 2.73585 R35 3.11979 0.00022 0.00098 0.00028 0.00124 3.12104 A1 1.90905 -0.00006 0.00002 -0.00026 -0.00027 1.90878 A2 1.89736 0.00001 0.00001 0.00049 0.00052 1.89787 A3 1.89287 0.00008 0.00113 0.00043 0.00157 1.89444 A4 1.88515 0.00009 -0.00141 0.00011 -0.00129 1.88386 A5 1.91105 -0.00005 -0.00109 -0.00037 -0.00142 1.90963 A6 1.96781 -0.00008 0.00132 -0.00041 0.00086 1.96867 A7 1.90229 0.00005 0.00008 0.00071 0.00080 1.90309 A8 1.91351 -0.00001 0.00015 0.00005 0.00020 1.91371 A9 1.91445 -0.00004 -0.00069 -0.00038 -0.00108 1.91337 A10 1.90683 0.00003 -0.00009 0.00033 0.00019 1.90702 A11 1.91473 -0.00001 0.00014 -0.00035 -0.00016 1.91456 A12 1.91196 -0.00001 0.00040 -0.00036 0.00005 1.91201 A13 2.55176 -0.00008 -0.00197 -0.00050 -0.00263 2.54912 A14 1.91473 0.00003 0.00090 0.00000 0.00091 1.91563 A15 1.91411 0.00001 -0.00016 -0.00021 -0.00037 1.91374 A16 1.90877 0.00002 -0.00101 0.00074 -0.00028 1.90850 A17 1.90953 -0.00001 -0.00007 -0.00015 -0.00022 1.90931 A18 1.91155 -0.00002 0.00047 -0.00010 0.00037 1.91192 A19 1.90509 -0.00004 -0.00013 -0.00029 -0.00042 1.90467 A20 1.92673 -0.00001 -0.00046 -0.00033 -0.00079 1.92594 A21 1.92386 -0.00020 0.00139 -0.00044 0.00096 1.92482 A22 1.88445 0.00013 -0.00083 0.00072 -0.00011 1.88435 A23 1.91362 0.00013 -0.00141 0.00048 -0.00092 1.91269 A24 1.90544 -0.00003 0.00033 -0.00020 0.00013 1.90557 A25 1.90936 -0.00001 0.00100 -0.00024 0.00076 1.91012 A26 2.94063 0.00029 0.00647 0.00246 0.00891 2.94954 A27 1.85396 0.00000 0.00191 0.00064 0.00247 1.85642 A28 1.84645 0.00003 -0.00034 -0.00015 -0.00047 1.84598 A29 1.99700 0.00004 0.00004 -0.00013 -0.00008 1.99692 A30 1.87679 -0.00007 0.00111 -0.00092 0.00028 1.87706 A31 1.93798 0.00004 -0.00276 0.00100 -0.00181 1.93617 A32 1.94449 -0.00004 0.00030 -0.00050 -0.00020 1.94429 A33 2.17130 0.00009 0.00459 0.00178 0.00657 2.17786 A34 2.72436 -0.00004 -0.01109 -0.00470 -0.01582 2.70854 A35 1.03440 -0.00008 0.00093 0.00016 0.00118 1.03558 A36 1.91318 0.00010 0.00020 -0.00017 0.00001 1.91320 A37 1.91882 -0.00001 0.00086 0.00002 0.00091 1.91973 A38 1.94335 -0.00019 -0.00090 -0.00019 -0.00109 1.94226 A39 1.87196 -0.00003 -0.00027 -0.00039 -0.00066 1.87130 A40 1.92104 0.00001 -0.00059 -0.00002 -0.00061 1.92043 A41 1.89403 0.00012 0.00072 0.00076 0.00147 1.89551 A42 2.51894 -0.00020 -0.02108 -0.00700 -0.02805 2.49089 A43 1.93297 0.00001 0.00112 -0.00079 0.00034 1.93330 A44 1.93136 0.00008 0.00023 0.00021 0.00045 1.93181 A45 1.94797 -0.00001 -0.00124 0.00062 -0.00062 1.94735 A46 1.88101 -0.00005 -0.00005 0.00001 -0.00004 1.88096 A47 1.88398 0.00000 -0.00014 0.00012 -0.00002 1.88396 A48 1.88422 -0.00004 0.00008 -0.00018 -0.00009 1.88412 A49 2.43540 -0.00024 -0.00138 -0.00135 -0.00290 2.43250 A50 1.66602 0.00004 0.00150 0.00082 0.00228 1.66830 A51 2.15996 0.00020 -0.00126 0.00039 -0.00069 2.15927 A52 1.99065 0.00015 0.00284 0.00145 0.00433 1.99497 A53 1.13543 0.00003 0.00530 0.00234 0.00768 1.14311 A54 2.06332 0.00002 0.01062 0.00283 0.01348 2.07680 A55 1.70243 -0.00005 -0.00182 -0.00142 -0.00338 1.69905 A56 1.88076 0.00005 -0.00074 0.00065 -0.00027 1.88049 A57 2.03127 0.00007 0.00091 -0.00028 0.00073 2.03200 A58 1.78371 0.00004 -0.00015 -0.00006 -0.00022 1.78349 A59 2.09830 -0.00008 0.00027 -0.00015 0.00015 2.09845 A60 1.81686 -0.00008 0.00012 -0.00049 -0.00029 1.81657 A61 1.80972 -0.00001 -0.00055 0.00025 -0.00031 1.80942 A62 1.87874 0.00009 -0.00090 0.00039 -0.00047 1.87827 A63 2.04146 0.00004 0.00056 0.00021 0.00073 2.04219 A64 1.78046 -0.00001 -0.00017 0.00008 -0.00014 1.78032 A65 2.09977 -0.00008 0.00056 -0.00040 0.00014 2.09991 A66 1.80906 -0.00003 -0.00031 -0.00048 -0.00080 1.80827 A67 1.80761 -0.00003 0.00012 0.00015 0.00032 1.80792 A68 1.58042 -0.00014 0.00012 0.00047 0.00052 1.58094 D1 -3.09445 0.00001 0.00003 -0.00037 -0.00027 -3.09472 D2 -1.00803 0.00007 0.00006 0.00050 0.00057 -1.00746 D3 1.09213 0.00002 0.00023 -0.00015 0.00009 1.09222 D4 1.13408 -0.00007 0.00171 -0.00064 0.00113 1.13521 D5 -3.06269 -0.00001 0.00175 0.00023 0.00198 -3.06071 D6 -0.96253 -0.00005 0.00191 -0.00042 0.00149 -0.96104 D7 -1.01117 -0.00003 -0.00061 -0.00070 -0.00122 -1.01239 D8 1.07524 0.00003 -0.00058 0.00016 -0.00038 1.07486 D9 -3.10778 -0.00002 -0.00041 -0.00049 -0.00086 -3.10865 D10 1.12149 0.00003 -0.00815 0.00093 -0.00722 1.11428 D11 -3.06398 0.00004 -0.00778 0.00063 -0.00715 -3.07113 D12 -0.97539 0.00002 -0.00866 0.00060 -0.00806 -0.98345 D13 -3.09939 0.00006 -0.00894 0.00144 -0.00749 -3.10688 D14 -1.00168 0.00008 -0.00857 0.00113 -0.00742 -1.00910 D15 1.08691 0.00005 -0.00945 0.00111 -0.00833 1.07858 D16 -0.95051 -0.00001 -0.00889 0.00078 -0.00812 -0.95864 D17 1.14720 0.00001 -0.00852 0.00047 -0.00806 1.13914 D18 -3.04740 -0.00002 -0.00940 0.00045 -0.00896 -3.05636 D19 -2.98811 0.00001 -0.00480 0.00020 -0.00460 -2.99271 D20 -0.87140 0.00003 -0.00595 0.00030 -0.00564 -0.87705 D21 1.21339 -0.00002 -0.00443 0.00020 -0.00423 1.20915 D22 1.22530 0.00002 -0.00403 0.00017 -0.00384 1.22146 D23 -2.94118 0.00004 -0.00518 0.00027 -0.00488 -2.94606 D24 -0.85639 -0.00001 -0.00366 0.00017 -0.00347 -0.85986 D25 -0.88865 0.00007 -0.00252 0.00081 -0.00172 -0.89037 D26 1.22806 0.00009 -0.00367 0.00091 -0.00276 1.22530 D27 -2.97034 0.00004 -0.00215 0.00081 -0.00135 -2.97169 D28 0.93935 -0.00003 0.01134 0.00245 0.01390 0.95325 D29 -1.05209 0.00004 0.00939 0.00327 0.01271 -1.03938 D30 3.08382 0.00005 0.00924 0.00410 0.01335 3.09717 D31 3.02136 -0.00007 0.01140 0.00218 0.01367 3.03504 D32 1.02993 -0.00001 0.00945 0.00301 0.01248 1.04241 D33 -1.11735 0.00001 0.00930 0.00383 0.01312 -1.10423 D34 -1.16269 -0.00005 0.00971 0.00181 0.01162 -1.15106 D35 3.12906 0.00002 0.00777 0.00263 0.01043 3.13949 D36 0.98179 0.00003 0.00762 0.00346 0.01107 0.99286 D37 0.49373 0.00001 -0.01616 -0.00309 -0.01925 0.47448 D38 -1.59682 -0.00002 -0.01634 -0.00378 -0.02009 -1.61692 D39 2.59017 -0.00002 -0.01687 -0.00333 -0.02017 2.57000 D40 0.04992 -0.00005 0.01552 0.00304 0.01850 0.06843 D41 -1.43545 0.00000 0.02023 0.00491 0.02509 -1.41036 D42 -0.20091 0.00002 0.00101 -0.00131 -0.00029 -0.20120 D43 1.92359 -0.00004 0.00042 -0.00169 -0.00126 1.92233 D44 -2.27051 -0.00001 0.00058 -0.00178 -0.00120 -2.27171 D45 -0.73026 -0.00006 0.00650 0.00261 0.00910 -0.72116 D46 1.25182 -0.00002 -0.00621 -0.00200 -0.00829 1.24353 D47 -0.33555 0.00002 -0.01129 -0.00306 -0.01426 -0.34981 D48 -3.06081 -0.00001 -0.00521 -0.00228 -0.00755 -3.06836 D49 1.63501 0.00002 -0.01028 -0.00334 -0.01352 1.62149 D50 -0.92942 -0.00009 -0.00581 -0.00288 -0.00872 -0.93814 D51 -2.51679 -0.00005 -0.01089 -0.00394 -0.01469 -2.53148 D52 1.18797 0.00006 0.00979 -0.00004 0.00981 1.19778 D53 -0.86567 0.00005 0.00949 0.00053 0.01007 -0.85561 D54 -2.96535 0.00002 0.00859 -0.00031 0.00833 -2.95703 D55 -2.99690 0.00012 0.01024 0.00145 0.01162 -2.98528 D56 1.23264 0.00011 0.00994 0.00202 0.01188 1.24452 D57 -0.86704 0.00008 0.00904 0.00117 0.01014 -0.85690 D58 -0.90540 0.00003 0.00999 0.00063 0.01063 -0.89477 D59 -2.95904 0.00002 0.00969 0.00120 0.01089 -2.94815 D60 1.22447 -0.00001 0.00878 0.00035 0.00915 1.23361 D61 0.69607 0.00002 0.01611 0.00559 0.02167 0.71773 D62 -2.68210 0.00006 0.01000 0.00501 0.01504 -2.66706 D63 -2.93638 -0.00005 0.00307 -0.00001 0.00301 -2.93337 D64 -0.03136 -0.00001 -0.00304 -0.00059 -0.00362 -0.03498 D65 -0.16361 0.00002 0.00442 0.00163 0.00598 -0.15762 D66 1.89022 0.00006 0.01655 0.00520 0.02166 1.91188 D67 -2.01917 -0.00003 -0.00876 -0.00292 -0.01169 -2.03086 D68 0.03466 0.00001 0.00337 0.00064 0.00399 0.03864 D69 -1.57173 0.00008 -0.00066 0.00403 0.00334 -1.56839 D70 2.63239 -0.00001 -0.00123 0.00446 0.00321 2.63560 D71 0.55754 -0.00008 -0.00077 0.00429 0.00350 0.56105 D72 1.05335 0.00000 -0.00432 0.00218 -0.00213 1.05122 D73 3.13822 -0.00001 -0.00350 0.00182 -0.00168 3.13654 D74 -1.04621 -0.00001 -0.00407 0.00215 -0.00191 -1.04812 D75 -3.10453 0.00001 -0.00507 0.00181 -0.00326 -3.10779 D76 -1.01966 0.00000 -0.00426 0.00145 -0.00281 -1.02247 D77 1.07910 0.00000 -0.00482 0.00178 -0.00304 1.07606 D78 -1.06088 0.00005 -0.00531 0.00177 -0.00355 -1.06443 D79 1.02399 0.00004 -0.00450 0.00141 -0.00310 1.02089 D80 3.12275 0.00004 -0.00506 0.00174 -0.00333 3.11942 D81 1.03784 -0.00002 0.00894 0.00219 0.01113 1.04898 D82 -0.24502 0.00003 -0.00359 -0.00002 -0.00352 -0.24854 D83 2.17217 0.00005 -0.00305 0.00018 -0.00283 2.16934 D84 -2.15310 0.00009 -0.00341 0.00032 -0.00302 -2.15612 D85 -3.10217 0.00003 0.00353 0.00074 0.00432 -3.09786 D86 -0.68498 0.00004 0.00407 0.00093 0.00501 -0.67997 D87 1.27293 0.00008 0.00371 0.00108 0.00482 1.27775 D88 0.04899 0.00002 0.00478 0.00096 0.00572 0.05472 D89 -2.37896 0.00000 0.00434 0.00092 0.00525 -2.37371 D90 1.94646 0.00002 0.00407 0.00059 0.00463 1.95109 D91 3.00662 -0.00002 -0.00007 0.00017 0.00004 3.00666 D92 0.57866 -0.00004 -0.00050 0.00013 -0.00043 0.57823 D93 -1.37910 -0.00002 -0.00078 -0.00020 -0.00105 -1.38015 D94 -0.00617 -0.00006 -0.00990 -0.00462 -0.01443 -0.02061 D95 -2.39033 -0.00014 -0.01076 -0.00478 -0.01544 -2.40577 D96 1.87899 -0.00003 -0.01029 -0.00465 -0.01490 1.86409 D97 1.09814 -0.00001 -0.00053 0.00077 0.00017 1.09832 D98 -2.78546 0.00007 -0.00011 0.00112 0.00094 -2.78452 D99 -0.77944 -0.00003 0.00010 0.00074 0.00082 -0.77862 D100 -0.04827 -0.00002 -0.00460 -0.00088 -0.00542 -0.05369 D101 2.35131 0.00006 -0.00418 -0.00052 -0.00465 2.34666 D102 -1.92586 -0.00004 -0.00396 -0.00090 -0.00477 -1.93063 D103 -0.53389 -0.00008 -0.00564 -0.00191 -0.00763 -0.54153 D104 1.41653 0.00001 -0.00677 -0.00163 -0.00845 1.40808 D105 -2.66128 -0.00011 -0.00623 -0.00224 -0.00851 -2.66979 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.041510 0.001800 NO RMS Displacement 0.009685 0.001200 NO Predicted change in Energy=-1.448292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.551506 0.275299 -0.027861 2 6 0 -0.628676 -1.474654 0.400078 3 1 0 0.340999 -1.788760 0.791052 4 1 0 -1.393025 -1.632515 1.163300 5 1 0 -0.873779 -2.058972 -0.488652 6 6 0 -2.172749 0.823244 -0.601174 7 1 0 -2.898460 0.739416 0.209556 8 1 0 -2.114085 1.862478 -0.929036 9 1 0 -2.489067 0.200694 -1.440306 10 6 0 0.620073 0.489502 -1.385340 11 1 0 0.801524 1.549366 -1.565873 12 1 0 1.559526 -0.007063 -1.154405 13 1 0 0.183252 0.042590 -2.280980 14 6 0 -0.088353 1.211346 1.454031 15 1 0 0.838692 0.768738 1.819743 16 1 0 -0.868066 1.002488 2.193578 17 6 0 0.076851 2.718164 1.225782 18 1 0 -0.898424 3.166807 1.014582 19 1 0 0.709497 2.896329 0.355327 20 6 0 0.713271 3.396065 2.437752 21 1 0 1.704297 2.979842 2.638938 22 1 0 0.831164 4.468905 2.262553 23 1 0 0.103945 3.266149 3.337659 24 7 0 3.021853 0.986446 0.722009 25 8 0 3.032908 3.210698 -0.325881 26 8 0 2.568503 -1.034953 2.042374 27 16 0 3.899499 2.093762 -0.019436 28 16 0 3.614423 -0.383356 1.282016 29 8 0 5.227191 2.324976 0.510515 30 8 0 4.972824 -0.356420 1.782009 31 9 0 4.181849 1.390073 -1.486275 32 9 0 3.723960 -1.296553 -0.089768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.803170 0.000000 3 H 2.393225 1.091692 0.000000 4 H 2.401411 1.091630 1.780398 0.000000 5 H 2.401044 1.091488 1.785033 1.783375 0.000000 6 C 1.804816 2.943977 3.883270 3.122834 3.163408 7 H 2.404155 3.176527 4.150169 2.966820 3.523890 8 H 2.402687 3.887086 4.724159 4.136759 4.136432 9 H 2.398897 3.107227 4.116571 3.367600 2.936135 10 C 1.805888 2.933428 3.163075 3.879573 3.087129 11 H 2.412348 3.880095 4.112210 4.731681 4.121548 12 H 2.409417 3.059161 2.905866 4.090404 3.251851 13 H 2.381296 3.185801 3.579959 4.141702 2.957418 14 C 1.812926 2.935534 3.102341 3.142330 3.884057 15 H 2.364270 3.033385 2.801196 3.343276 4.032021 16 H 2.358771 3.067601 3.349624 2.877550 4.070249 17 C 2.816742 4.331197 4.535540 4.592694 5.163720 18 H 3.093194 4.689726 5.113098 4.827032 5.437746 19 H 2.933728 4.571455 4.719715 5.058048 5.270112 20 C 4.173498 5.447645 5.452762 5.598868 6.390618 21 H 4.417580 5.504343 5.292715 5.748456 6.466680 22 H 4.974344 6.397330 6.447011 6.586554 7.286230 23 H 4.549893 5.625062 5.665113 5.564680 6.629745 24 N 3.719803 4.414409 3.859211 5.152168 5.090798 25 O 4.642564 5.990553 5.786924 6.727797 6.561869 26 O 3.967000 3.621108 2.663795 4.101652 4.393633 27 S 4.808152 5.780480 5.328583 6.579879 6.344254 28 S 4.416398 4.469075 3.596041 5.162269 5.107535 29 O 6.155028 6.981444 6.393465 7.740486 7.578864 30 O 5.847472 5.876817 4.948474 6.521905 6.499027 31 F 5.076844 5.908141 5.481179 6.872809 6.200850 32 F 4.555674 4.383732 3.530232 5.278881 4.677563 6 7 8 9 10 6 C 0.000000 7 H 1.091314 0.000000 8 H 1.091304 1.781265 0.000000 9 H 1.091681 1.783219 1.778633 0.000000 10 C 2.919959 3.871205 3.093364 3.123009 0.000000 11 H 3.210016 4.183067 3.000730 3.558465 1.090334 12 H 3.863335 4.721362 4.128123 4.063989 1.087419 13 H 2.996984 4.023094 3.227615 2.805890 1.092114 14 C 2.952829 3.109363 3.194773 3.893846 3.014126 15 H 3.864271 4.069382 4.179827 4.693035 3.224644 16 H 3.089492 2.850973 3.470283 4.059018 3.909778 17 C 3.462541 3.714920 3.189928 4.475446 3.475627 18 H 3.118791 3.246603 2.637566 4.165867 3.903001 19 H 3.676945 4.206053 3.269718 4.552094 2.971656 20 C 4.917682 5.006719 4.656297 5.958582 4.803419 21 H 5.493699 5.666284 5.344061 6.476743 4.855116 22 H 5.524063 5.659856 5.064997 6.553833 5.402530 23 H 5.163868 5.018351 5.009455 6.240968 5.502988 24 N 5.362960 5.947582 5.465460 5.971872 3.233638 25 O 5.733637 6.447871 5.354720 6.387039 3.788024 26 O 5.737657 6.032850 6.257077 6.263776 4.227241 27 S 6.230958 6.935340 6.086384 6.812955 3.897945 28 S 6.204325 6.695404 6.538221 6.708557 4.103998 29 O 7.632180 8.284369 7.495369 8.237652 5.309309 30 O 7.624328 8.101270 7.905540 8.146994 5.449231 31 F 6.440933 7.309580 6.338176 6.776271 3.675249 32 F 6.286991 6.934783 6.690787 6.532029 3.808230 11 12 13 14 15 11 H 0.000000 12 H 1.779424 0.000000 13 H 1.778767 1.779260 0.000000 14 C 3.166380 3.317223 3.923018 0.000000 15 H 3.474646 3.157059 4.215782 1.090441 0.000000 16 H 4.149708 4.256922 4.695565 1.094761 1.762786 17 C 3.112005 3.910304 4.412187 1.532935 2.175650 18 H 3.487791 4.562836 4.668134 2.161748 3.068647 19 H 2.348146 3.381054 3.920571 2.163997 2.586088 20 C 4.409887 5.020062 5.813187 2.526520 2.701946 21 H 4.532295 4.830322 5.928458 2.783015 2.511839 22 H 4.814710 5.678064 6.376185 3.480073 3.726577 23 H 5.242002 5.745544 6.478173 2.794145 3.013467 24 N 3.237460 2.578059 4.238686 3.203096 2.453285 25 O 3.045764 3.634734 4.688268 4.111905 3.921919 26 O 4.777067 3.506278 5.053900 3.528582 2.509005 27 S 3.505038 3.343216 4.809613 4.341973 3.808780 28 S 4.445030 3.209415 4.964807 4.035247 3.053056 29 O 4.949696 4.654259 6.200246 5.512296 4.836825 30 O 5.678035 4.516102 6.293416 5.308576 4.284676 31 F 3.385012 2.989766 4.293721 5.187675 4.742627 32 F 4.338062 2.735143 4.373937 4.817324 4.029446 16 17 18 19 20 16 H 0.000000 17 C 2.184728 0.000000 18 H 2.464798 1.094097 0.000000 19 H 3.074818 1.090723 1.758746 0.000000 20 C 2.879142 1.527564 2.162299 2.141551 0.000000 21 H 3.274954 2.171190 3.073702 2.492284 1.093549 22 H 3.861112 2.170018 2.498873 2.474936 1.093425 23 H 2.716227 2.181982 2.532055 3.065577 1.094527 24 N 4.158995 3.453357 4.495347 3.021440 3.752279 25 O 5.142125 3.374688 4.153810 2.441538 3.612858 26 O 3.998003 4.578322 5.543530 4.664440 4.819972 27 S 5.368238 4.068548 5.024011 3.310691 4.229163 28 S 4.779562 4.704998 5.748127 4.478133 4.902696 29 O 6.460173 5.214615 6.203703 4.556324 5.023639 30 O 6.010991 5.808012 6.890111 5.549032 5.714450 31 F 6.260445 5.096086 5.934664 4.209220 5.608300 32 F 5.620139 5.581221 6.519786 5.183180 6.121542 21 22 23 24 25 21 H 0.000000 22 H 1.766731 0.000000 23 H 1.769550 1.769554 0.000000 24 N 3.063365 4.393168 4.533527 0.000000 25 O 3.257093 3.623638 4.690780 2.458758 0.000000 26 O 4.149858 5.775749 5.123601 2.456612 4.883631 27 S 3.559636 4.501495 5.201039 1.595666 1.446525 28 S 4.098893 5.679122 5.465163 1.594084 3.980039 29 O 4.167712 5.195299 5.926736 2.588418 2.509769 30 O 4.748499 6.377150 6.264905 2.594836 4.575020 31 F 5.067842 5.895762 6.589332 2.526860 2.445661 32 F 5.460077 6.866018 6.757960 2.522701 4.566028 26 27 28 29 30 26 O 0.000000 27 S 3.976363 0.000000 28 S 1.447989 2.812678 0.000000 29 O 4.550202 1.448127 3.245195 0.000000 30 O 2.511764 3.224999 1.447747 2.978470 0.000000 31 F 4.575478 1.651217 3.336234 2.440072 3.789137 32 F 2.439169 3.395585 1.651581 3.966801 2.438660 31 32 31 F 0.000000 32 F 3.062328 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.633772 -0.419648 -0.378519 2 6 0 -2.787608 -2.175907 0.000046 3 1 0 -1.819494 -2.554448 0.333595 4 1 0 -3.522708 -2.317095 0.794623 5 1 0 -3.106357 -2.716871 -0.892760 6 6 0 -4.247354 0.233362 -0.855270 7 1 0 -4.937573 0.162427 -0.012933 8 1 0 -4.146670 1.278052 -1.154318 9 1 0 -4.636910 -0.343532 -1.696227 10 6 0 -1.517409 -0.224831 -1.784582 11 1 0 -1.286175 0.829021 -1.941922 12 1 0 -0.597099 -0.778621 -1.614799 13 1 0 -2.020073 -0.618092 -2.670802 14 6 0 -2.050087 0.441246 1.106362 15 1 0 -1.132806 -0.062418 1.412922 16 1 0 -2.804454 0.250763 1.876524 17 6 0 -1.812520 1.943594 0.915571 18 1 0 -2.770285 2.450846 0.765806 19 1 0 -1.212702 2.115647 0.020981 20 6 0 -1.083066 2.546307 2.114774 21 1 0 -0.108267 2.070886 2.254744 22 1 0 -0.914250 3.616364 1.966252 23 1 0 -1.655561 2.420189 3.039075 24 7 0 1.004894 0.072855 0.216865 25 8 0 1.089869 2.326245 -0.763189 26 8 0 0.502888 -1.963104 1.496633 27 16 0 1.906668 1.154788 -0.533052 28 16 0 1.546327 -1.344446 0.705957 29 8 0 3.268641 1.296637 -0.061903 30 8 0 2.926188 -1.407149 1.139576 31 9 0 2.080103 0.485078 -2.032361 32 9 0 1.540271 -2.217023 -0.696289 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5034885 0.2830704 0.2422523 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.7341046077 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1851.6626028689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.6863499126 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000865 0.000519 0.001261 Ang= 0.19 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17569200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1585 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-13 for 1693 1174. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04241 SCF Done: E(RB3LYP) = -1931.62389900 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.90 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000100174 -0.000068802 0.000066176 2 6 0.000054777 0.000178407 0.000146836 3 1 0.000175940 -0.000009015 -0.000039956 4 1 -0.000046072 -0.000000037 -0.000041097 5 1 -0.000040620 -0.000018088 -0.000036823 6 6 0.000167348 -0.000147824 0.000166611 7 1 0.000007677 0.000059737 0.000023340 8 1 0.000019570 0.000007342 -0.000098973 9 1 -0.000070028 -0.000018137 0.000045895 10 6 0.000209961 0.000234599 -0.000076011 11 1 -0.000055236 0.000017260 0.000023641 12 1 -0.000196386 -0.000196316 0.000239821 13 1 0.000061528 0.000043282 -0.000056614 14 6 0.000118251 0.000166713 -0.000514193 15 1 -0.000131448 0.000095777 0.000009499 16 1 -0.000000692 0.000001363 0.000096881 17 6 -0.000040587 -0.000002484 0.000060018 18 1 -0.000030296 0.000034992 0.000002281 19 1 -0.000173331 -0.000069986 -0.000042551 20 6 -0.000032565 -0.000107090 -0.000066149 21 1 0.000049757 0.000016880 0.000002119 22 1 0.000006883 -0.000009848 0.000047250 23 1 -0.000001950 -0.000007366 0.000014900 24 7 0.000680026 -0.000674153 0.000299893 25 8 0.000276368 -0.000150576 0.000163868 26 8 0.000154883 -0.000058964 -0.000119667 27 16 -0.000676946 0.000065994 -0.000477204 28 16 -0.001197159 0.000579476 -0.000134155 29 8 0.000330876 0.000022620 0.000086882 30 8 0.000529346 -0.000067272 0.000160610 31 9 -0.000114640 0.000102244 0.000206589 32 9 0.000064939 -0.000020728 -0.000159719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001197159 RMS 0.000229399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577246 RMS 0.000093598 Search for a local minimum. Step number 18 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -2.39D-05 DEPred=-1.45D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.9364D-01 3.5016D-01 Trust test= 1.65D+00 RLast= 1.17D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00209 0.00296 0.00394 0.00500 Eigenvalues --- 0.00623 0.00714 0.01044 0.01208 0.01487 Eigenvalues --- 0.02106 0.02507 0.02510 0.02975 0.03630 Eigenvalues --- 0.03832 0.04086 0.04195 0.04617 0.04857 Eigenvalues --- 0.04947 0.05204 0.05432 0.05481 0.05527 Eigenvalues --- 0.05644 0.06108 0.06130 0.06228 0.06406 Eigenvalues --- 0.06726 0.06905 0.07369 0.07438 0.08488 Eigenvalues --- 0.08662 0.09492 0.10027 0.10870 0.10967 Eigenvalues --- 0.11473 0.11735 0.12057 0.13332 0.13671 Eigenvalues --- 0.13817 0.14324 0.15440 0.15945 0.16019 Eigenvalues --- 0.16038 0.16061 0.16097 0.16379 0.16552 Eigenvalues --- 0.17739 0.18604 0.19050 0.20887 0.22346 Eigenvalues --- 0.24872 0.24908 0.25930 0.26111 0.29427 Eigenvalues --- 0.29658 0.30508 0.32761 0.33816 0.34120 Eigenvalues --- 0.34307 0.34362 0.34550 0.34600 0.34642 Eigenvalues --- 0.34671 0.34704 0.34710 0.34725 0.34773 Eigenvalues --- 0.34940 0.36098 0.36799 0.42690 0.47488 Eigenvalues --- 0.51461 0.81987 0.92366 1.00672 1.05101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.56493887D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27911 -2.30114 2.00709 -1.44694 0.46188 Iteration 1 RMS(Cart)= 0.00607825 RMS(Int)= 0.00008724 Iteration 2 RMS(Cart)= 0.00003931 RMS(Int)= 0.00007014 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40750 -0.00010 -0.00028 -0.00005 -0.00033 3.40717 R2 3.41061 -0.00019 -0.00053 -0.00005 -0.00058 3.41003 R3 3.41263 0.00000 0.00012 -0.00024 -0.00016 3.41247 R4 3.42593 -0.00021 -0.00130 0.00001 -0.00129 3.42465 R5 2.06300 0.00004 0.00002 -0.00003 -0.00001 2.06299 R6 2.06288 0.00000 -0.00004 0.00000 -0.00005 2.06283 R7 2.06261 0.00005 0.00018 0.00004 0.00022 2.06283 R8 5.03384 -0.00014 -0.01184 -0.00127 -0.01311 5.02073 R9 2.06228 0.00001 -0.00008 0.00012 0.00004 2.06232 R10 2.06226 0.00003 0.00015 -0.00001 0.00013 2.06240 R11 2.06298 0.00000 0.00013 -0.00012 0.00002 2.06299 R12 2.06043 0.00000 -0.00006 -0.00006 -0.00013 2.06031 R13 2.05492 -0.00009 -0.00025 0.00004 -0.00025 2.05468 R14 2.06380 0.00000 0.00000 -0.00003 -0.00004 2.06376 R15 5.16867 -0.00008 -0.01919 0.00030 -0.01892 5.14975 R16 2.06063 0.00004 -0.00007 0.00004 0.00007 2.06070 R17 2.06880 0.00007 0.00023 0.00000 0.00023 2.06903 R18 2.89683 -0.00019 -0.00002 -0.00013 -0.00007 2.89676 R19 4.63604 -0.00001 -0.00331 0.00059 -0.00250 4.63354 R20 4.74133 0.00005 0.00465 0.00353 0.00821 4.74955 R21 2.06754 0.00004 -0.00008 0.00016 0.00008 2.06762 R22 2.06117 -0.00008 0.00025 -0.00018 0.00002 2.06118 R23 2.88668 -0.00005 0.00020 -0.00025 -0.00006 2.88662 R24 4.61384 0.00007 0.02084 0.00665 0.02745 4.64128 R25 2.06651 0.00003 -0.00006 0.00008 0.00001 2.06652 R26 2.06627 -0.00002 0.00003 -0.00007 -0.00004 2.06624 R27 2.06836 0.00001 0.00032 -0.00029 0.00003 2.06838 R28 3.01537 -0.00007 0.00041 -0.00006 0.00033 3.01570 R29 3.01238 -0.00058 -0.00086 -0.00036 -0.00132 3.01106 R30 2.73354 -0.00023 -0.00024 -0.00002 -0.00035 2.73319 R31 2.73630 -0.00023 -0.00027 -0.00001 -0.00043 2.73588 R32 2.73656 0.00034 0.00021 0.00001 0.00022 2.73678 R33 3.12035 -0.00025 -0.00042 -0.00019 -0.00061 3.11974 R34 2.73585 0.00055 0.00043 0.00001 0.00044 2.73629 R35 3.12104 0.00008 0.00136 0.00014 0.00151 3.12254 A1 1.90878 -0.00006 -0.00052 -0.00010 -0.00060 1.90818 A2 1.89787 0.00003 0.00083 -0.00008 0.00072 1.89860 A3 1.89444 0.00005 0.00050 0.00004 0.00054 1.89498 A4 1.88386 0.00009 0.00035 0.00051 0.00086 1.88472 A5 1.90963 -0.00002 -0.00090 -0.00029 -0.00124 1.90839 A6 1.96867 -0.00009 -0.00027 -0.00008 -0.00030 1.96837 A7 1.90309 0.00005 0.00143 0.00014 0.00159 1.90469 A8 1.91371 -0.00001 -0.00001 -0.00003 -0.00005 1.91366 A9 1.91337 -0.00003 -0.00097 -0.00010 -0.00106 1.91231 A10 1.90702 0.00002 0.00060 0.00015 0.00078 1.90781 A11 1.91456 -0.00002 -0.00042 -0.00018 -0.00065 1.91392 A12 1.91201 -0.00001 -0.00063 0.00003 -0.00060 1.91141 A13 2.54912 -0.00004 -0.00104 -0.00020 -0.00108 2.54805 A14 1.91563 -0.00001 0.00054 -0.00018 0.00037 1.91600 A15 1.91374 0.00000 -0.00004 -0.00008 -0.00012 1.91363 A16 1.90850 0.00006 0.00048 0.00007 0.00055 1.90905 A17 1.90931 0.00001 -0.00008 0.00002 -0.00005 1.90925 A18 1.91192 -0.00003 -0.00015 -0.00005 -0.00020 1.91172 A19 1.90467 -0.00003 -0.00077 0.00021 -0.00055 1.90412 A20 1.92594 -0.00003 -0.00071 -0.00017 -0.00087 1.92507 A21 1.92482 -0.00018 -0.00132 -0.00064 -0.00197 1.92285 A22 1.88435 0.00014 0.00124 0.00026 0.00150 1.88584 A23 1.91269 0.00014 0.00065 -0.00013 0.00052 1.91321 A24 1.90557 -0.00004 0.00001 0.00018 0.00019 1.90576 A25 1.91012 -0.00003 0.00015 0.00052 0.00068 1.91080 A26 2.94954 0.00026 0.00352 0.00324 0.00681 2.95635 A27 1.85642 -0.00002 0.00118 -0.00010 0.00109 1.85752 A28 1.84598 0.00003 -0.00081 0.00010 -0.00071 1.84527 A29 1.99692 0.00003 0.00246 0.00003 0.00250 1.99942 A30 1.87706 -0.00007 -0.00144 -0.00034 -0.00187 1.87520 A31 1.93617 0.00006 -0.00056 0.00063 0.00023 1.93640 A32 1.94429 -0.00004 -0.00097 -0.00036 -0.00143 1.94285 A33 2.17786 0.00011 0.00255 0.00181 0.00413 2.18199 A34 2.70854 0.00000 -0.00744 -0.00147 -0.00880 2.69973 A35 1.03558 -0.00012 -0.00018 -0.00060 -0.00088 1.03470 A36 1.91320 0.00008 0.00055 -0.00053 -0.00008 1.91311 A37 1.91973 -0.00005 0.00050 0.00053 0.00132 1.92105 A38 1.94226 -0.00014 -0.00234 0.00008 -0.00231 1.93995 A39 1.87130 -0.00001 0.00006 -0.00044 -0.00044 1.87086 A40 1.92043 0.00002 -0.00088 0.00074 -0.00008 1.92035 A41 1.89551 0.00010 0.00222 -0.00039 0.00169 1.89719 A42 2.49089 -0.00015 -0.00801 -0.00488 -0.01292 2.47797 A43 1.93330 0.00002 -0.00007 0.00061 0.00054 1.93384 A44 1.93181 0.00005 0.00123 -0.00006 0.00117 1.93297 A45 1.94735 -0.00001 -0.00038 -0.00088 -0.00126 1.94609 A46 1.88096 -0.00004 -0.00012 0.00012 0.00000 1.88097 A47 1.88396 0.00000 -0.00016 0.00006 -0.00010 1.88386 A48 1.88412 -0.00002 -0.00054 0.00018 -0.00036 1.88376 A49 2.43250 -0.00028 -0.00236 -0.00131 -0.00348 2.42902 A50 1.66830 0.00006 0.00132 0.00087 0.00225 1.67055 A51 2.15927 0.00022 0.00064 0.00044 0.00086 2.16013 A52 1.99497 0.00010 0.00265 0.00172 0.00451 1.99948 A53 1.14311 0.00000 0.00345 0.00041 0.00381 1.14692 A54 2.07680 -0.00002 0.00247 0.00232 0.00477 2.08157 A55 1.69905 -0.00005 -0.00184 -0.00032 -0.00202 1.69703 A56 1.88049 0.00014 0.00040 -0.00001 0.00052 1.88100 A57 2.03200 -0.00006 0.00016 -0.00023 -0.00010 2.03190 A58 1.78349 -0.00004 -0.00034 -0.00040 -0.00079 1.78270 A59 2.09845 -0.00006 0.00003 0.00007 0.00007 2.09852 A60 1.81657 -0.00002 -0.00055 0.00045 -0.00017 1.81641 A61 1.80942 0.00004 0.00008 0.00016 0.00024 1.80966 A62 1.87827 0.00011 0.00058 -0.00002 0.00050 1.87877 A63 2.04219 -0.00001 0.00049 -0.00034 0.00019 2.04238 A64 1.78032 -0.00004 -0.00010 -0.00014 -0.00023 1.78009 A65 2.09991 -0.00006 -0.00040 0.00019 -0.00020 2.09971 A66 1.80827 0.00003 -0.00069 0.00063 -0.00004 1.80823 A67 1.80792 -0.00004 -0.00007 -0.00025 -0.00037 1.80755 A68 1.58094 -0.00012 0.00023 -0.00085 -0.00055 1.58039 D1 -3.09472 0.00001 0.00034 -0.00109 -0.00079 -3.09551 D2 -1.00746 0.00006 0.00195 -0.00084 0.00110 -1.00636 D3 1.09222 0.00002 0.00056 -0.00088 -0.00033 1.09188 D4 1.13521 -0.00007 -0.00026 -0.00160 -0.00190 1.13331 D5 -3.06071 -0.00002 0.00134 -0.00135 -0.00001 -3.06072 D6 -0.96104 -0.00007 -0.00005 -0.00140 -0.00144 -0.96248 D7 -1.01239 -0.00001 -0.00075 -0.00147 -0.00232 -1.01471 D8 1.07486 0.00004 0.00085 -0.00123 -0.00043 1.07444 D9 -3.10865 0.00000 -0.00054 -0.00127 -0.00186 -3.11051 D10 1.11428 0.00004 0.00288 0.00369 0.00658 1.12086 D11 -3.07113 0.00004 0.00310 0.00356 0.00667 -3.06447 D12 -0.98345 0.00004 0.00244 0.00381 0.00626 -0.97719 D13 -3.10688 0.00009 0.00379 0.00383 0.00760 -3.09928 D14 -1.00910 0.00009 0.00401 0.00370 0.00769 -1.00141 D15 1.07858 0.00009 0.00335 0.00396 0.00728 1.08586 D16 -0.95864 0.00002 0.00313 0.00387 0.00701 -0.95162 D17 1.13914 0.00002 0.00334 0.00374 0.00710 1.14624 D18 -3.05636 0.00002 0.00268 0.00400 0.00669 -3.04967 D19 -2.99271 0.00001 0.00250 -0.00033 0.00217 -2.99054 D20 -0.87705 0.00005 0.00197 -0.00102 0.00095 -0.87610 D21 1.20915 -0.00001 0.00214 -0.00060 0.00153 1.21069 D22 1.22146 0.00002 0.00246 -0.00045 0.00200 1.22346 D23 -2.94606 0.00006 0.00193 -0.00115 0.00078 -2.94528 D24 -0.85986 0.00000 0.00210 -0.00072 0.00136 -0.85850 D25 -0.89037 0.00004 0.00352 -0.00038 0.00315 -0.88721 D26 1.22530 0.00008 0.00299 -0.00108 0.00194 1.22723 D27 -2.97169 0.00002 0.00316 -0.00065 0.00252 -2.96917 D28 0.95325 -0.00005 0.00394 0.00122 0.00504 0.95828 D29 -1.03938 0.00002 0.00541 0.00161 0.00699 -1.03239 D30 3.09717 0.00003 0.00566 0.00197 0.00774 3.10491 D31 3.03504 -0.00010 0.00308 0.00096 0.00391 3.03895 D32 1.04241 -0.00003 0.00455 0.00134 0.00586 1.04827 D33 -1.10423 -0.00003 0.00480 0.00171 0.00662 -1.09761 D34 -1.15106 -0.00007 0.00273 0.00135 0.00395 -1.14711 D35 3.13949 0.00000 0.00420 0.00173 0.00590 -3.13779 D36 0.99286 0.00001 0.00445 0.00210 0.00665 0.99951 D37 0.47448 0.00002 -0.00534 0.00085 -0.00451 0.46997 D38 -1.61692 -0.00001 -0.00656 0.00071 -0.00588 -1.62280 D39 2.57000 0.00001 -0.00590 0.00070 -0.00523 2.56477 D40 0.06843 -0.00005 0.00519 -0.00043 0.00479 0.07321 D41 -1.41036 0.00001 0.00652 0.00090 0.00744 -1.40291 D42 -0.20120 0.00002 -0.00286 -0.00137 -0.00424 -0.20545 D43 1.92233 -0.00004 -0.00417 -0.00209 -0.00627 1.91607 D44 -2.27171 -0.00002 -0.00367 -0.00163 -0.00530 -2.27701 D45 -0.72116 -0.00004 0.00252 0.00433 0.00685 -0.71431 D46 1.24353 -0.00002 -0.00577 0.00005 -0.00569 1.23784 D47 -0.34981 0.00003 -0.00446 -0.00131 -0.00584 -0.35565 D48 -3.06836 -0.00003 -0.00678 -0.00004 -0.00684 -3.07520 D49 1.62149 0.00002 -0.00547 -0.00140 -0.00699 1.61450 D50 -0.93814 -0.00008 -0.00926 -0.00032 -0.00968 -0.94782 D51 -2.53148 -0.00004 -0.00794 -0.00167 -0.00983 -2.54131 D52 1.19778 0.00001 0.00316 -0.00045 0.00264 1.20042 D53 -0.85561 0.00000 0.00247 0.00009 0.00244 -0.85317 D54 -2.95703 0.00000 0.00087 0.00017 0.00095 -2.95607 D55 -2.98528 0.00005 0.00603 -0.00009 0.00602 -2.97926 D56 1.24452 0.00004 0.00533 0.00045 0.00582 1.25034 D57 -0.85690 0.00004 0.00373 0.00053 0.00434 -0.85256 D58 -0.89477 -0.00002 0.00318 -0.00033 0.00286 -0.89191 D59 -2.94815 -0.00003 0.00249 0.00021 0.00266 -2.94549 D60 1.23361 -0.00003 0.00089 0.00029 0.00118 1.23479 D61 0.71773 -0.00004 0.00984 0.00120 0.01105 0.72878 D62 -2.66706 0.00004 0.00828 0.00140 0.00965 -2.65741 D63 -2.93337 -0.00007 0.00085 -0.00075 0.00011 -2.93326 D64 -0.03498 0.00000 -0.00071 -0.00056 -0.00129 -0.03627 D65 -0.15762 0.00001 0.00210 0.00094 0.00309 -0.15453 D66 1.91188 0.00002 0.00519 0.00359 0.00886 1.92074 D67 -2.03086 -0.00001 -0.00233 -0.00205 -0.00437 -2.03524 D68 0.03864 -0.00001 0.00076 0.00060 0.00139 0.04004 D69 -1.56839 0.00009 0.01076 0.00178 0.01243 -1.55596 D70 2.63560 0.00003 0.00979 0.00238 0.01205 2.64764 D71 0.56105 -0.00004 0.00960 0.00196 0.01148 0.57252 D72 1.05122 -0.00002 0.00116 -0.00058 0.00069 1.05191 D73 3.13654 -0.00002 0.00177 -0.00008 0.00180 3.13834 D74 -1.04812 -0.00002 0.00167 -0.00048 0.00130 -1.04682 D75 -3.10779 0.00000 -0.00031 -0.00070 -0.00101 -3.10880 D76 -1.02247 0.00000 0.00030 -0.00019 0.00010 -1.02237 D77 1.07606 0.00000 0.00019 -0.00060 -0.00041 1.07565 D78 -1.06443 0.00006 0.00055 -0.00104 -0.00060 -1.06503 D79 1.02089 0.00006 0.00116 -0.00054 0.00051 1.02140 D80 3.11942 0.00006 0.00106 -0.00094 0.00000 3.11942 D81 1.04898 0.00000 -0.00388 0.00346 -0.00037 1.04861 D82 -0.24854 0.00009 0.00133 0.00270 0.00397 -0.24458 D83 2.16934 0.00009 0.00200 0.00255 0.00455 2.17389 D84 -2.15612 0.00008 0.00195 0.00238 0.00430 -2.15182 D85 -3.09786 0.00004 0.00331 0.00253 0.00577 -3.09209 D86 -0.67997 0.00004 0.00397 0.00237 0.00635 -0.67363 D87 1.27775 0.00004 0.00392 0.00221 0.00610 1.28385 D88 0.05472 0.00000 0.00118 0.00089 0.00211 0.05682 D89 -2.37371 -0.00002 0.00062 0.00098 0.00163 -2.37208 D90 1.95109 0.00006 0.00056 0.00152 0.00214 1.95323 D91 3.00666 -0.00003 -0.00065 0.00069 0.00013 3.00679 D92 0.57823 -0.00006 -0.00120 0.00078 -0.00035 0.57789 D93 -1.38015 0.00002 -0.00126 0.00132 0.00016 -1.37998 D94 -0.02061 -0.00006 -0.00552 -0.00490 -0.01038 -0.03099 D95 -2.40577 -0.00007 -0.00629 -0.00459 -0.01091 -2.41668 D96 1.86409 -0.00006 -0.00599 -0.00517 -0.01114 1.85295 D97 1.09832 -0.00003 0.00156 -0.00078 0.00084 1.09916 D98 -2.78452 0.00002 0.00259 -0.00113 0.00155 -2.78298 D99 -0.77862 -0.00004 0.00175 -0.00087 0.00094 -0.77769 D100 -0.05369 0.00000 -0.00101 -0.00083 -0.00191 -0.05560 D101 2.34666 0.00005 0.00003 -0.00119 -0.00121 2.34545 D102 -1.93063 -0.00001 -0.00081 -0.00093 -0.00182 -1.93245 D103 -0.54153 -0.00010 -0.00140 -0.00288 -0.00415 -0.54568 D104 1.40808 0.00002 -0.00104 -0.00275 -0.00370 1.40438 D105 -2.66979 -0.00006 -0.00186 -0.00235 -0.00412 -2.67391 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.022049 0.001800 NO RMS Displacement 0.006077 0.001200 NO Predicted change in Energy=-1.758025D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.548850 0.275040 -0.027655 2 6 0 -0.628413 -1.473700 0.404048 3 1 0 0.340466 -1.790107 0.795126 4 1 0 -1.393710 -1.628950 1.166818 5 1 0 -0.874765 -2.058665 -0.484054 6 6 0 -2.169478 0.822890 -0.601831 7 1 0 -2.893942 0.747995 0.210913 8 1 0 -2.108371 1.859255 -0.938446 9 1 0 -2.489816 0.194901 -1.435378 10 6 0 0.624078 0.486193 -1.384332 11 1 0 0.807444 1.545751 -1.564321 12 1 0 1.561752 -0.011966 -1.150235 13 1 0 0.188468 0.039874 -2.280834 14 6 0 -0.087079 1.214412 1.451730 15 1 0 0.841884 0.776107 1.817864 16 1 0 -0.864572 1.002042 2.192795 17 6 0 0.070224 2.722354 1.225581 18 1 0 -0.908154 3.166934 1.020003 19 1 0 0.697829 2.906444 0.352702 20 6 0 0.707495 3.398048 2.438297 21 1 0 1.701041 2.985734 2.635091 22 1 0 0.819601 4.472397 2.268762 23 1 0 0.100988 3.260502 3.338991 24 7 0 3.024568 0.984750 0.720377 25 8 0 3.041118 3.215327 -0.315001 26 8 0 2.566840 -1.038892 2.035218 27 16 0 3.903765 2.092973 -0.018245 28 16 0 3.613832 -0.387052 1.276975 29 8 0 5.234837 2.315205 0.507370 30 8 0 4.972454 -0.364537 1.777264 31 9 0 4.176236 1.396024 -1.489798 32 9 0 3.722142 -1.297151 -0.097924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802994 0.000000 3 H 2.394302 1.091687 0.000000 4 H 2.401193 1.091604 1.780868 0.000000 5 H 2.400146 1.091603 1.784716 1.783069 0.000000 6 C 1.804509 2.942957 3.883176 3.121130 3.161252 7 H 2.404175 3.178970 4.152669 2.968892 3.526669 8 H 2.402370 3.886020 4.724395 4.136478 4.132596 9 H 2.399052 3.103632 4.114109 3.361443 2.931205 10 C 1.805802 2.933977 3.164177 3.879906 3.087610 11 H 2.411552 3.879851 4.112542 4.731060 4.121725 12 H 2.407738 3.057660 2.904781 4.088781 3.251060 13 H 2.382385 3.188540 3.582382 4.144220 2.960194 14 C 1.812245 2.935410 3.105005 3.142160 3.883393 15 H 2.364561 3.036822 2.807645 3.347543 4.035052 16 H 2.357671 3.063444 3.346893 2.873106 4.066147 17 C 2.818369 4.332423 4.540994 4.591341 5.164688 18 H 3.096731 4.689685 5.116823 4.822637 5.437848 19 H 2.936524 4.576814 4.730861 5.060348 5.274991 20 C 4.172829 5.445801 5.454510 5.594858 6.389006 21 H 4.415891 5.503677 5.295781 5.747053 6.466050 22 H 4.976344 6.397654 6.451366 6.583272 7.287225 23 H 4.546381 5.617703 5.660146 5.555106 6.622787 24 N 3.719215 4.414557 3.861324 5.152856 5.090955 25 O 4.649272 5.997455 5.794849 6.732794 6.570975 26 O 3.960983 3.613782 2.656858 4.097346 4.385352 27 S 4.809445 5.782744 5.332634 6.581819 6.347238 28 S 4.412295 4.465361 3.593837 5.160419 5.103235 29 O 6.156262 6.981703 6.394628 7.741374 7.578977 30 O 5.843936 5.872451 4.944912 6.519158 6.494120 31 F 5.071578 5.908182 5.485019 6.872581 6.201532 32 F 4.551713 4.382975 3.532177 5.280303 4.675527 6 7 8 9 10 6 C 0.000000 7 H 1.091334 0.000000 8 H 1.091373 1.781304 0.000000 9 H 1.091690 1.783116 1.778347 0.000000 10 C 2.920553 3.871668 3.090371 3.127905 0.000000 11 H 3.211071 4.181881 2.998663 3.565577 1.090267 12 H 3.862617 4.720538 4.125061 4.066854 1.087289 13 H 2.998678 4.026349 3.222983 2.812833 1.092095 14 C 2.950727 3.104135 3.195995 3.892035 3.013187 15 H 3.863342 4.066876 4.180246 4.692718 3.222662 16 H 3.089468 2.847936 3.476567 4.056665 3.908711 17 C 3.458853 3.703232 3.189706 4.474654 3.481209 18 H 3.117022 3.232529 2.643117 4.166957 3.913431 19 H 3.670665 4.192831 3.261660 4.550910 2.979991 20 C 4.914346 4.995435 4.658259 5.957206 4.806075 21 H 5.489670 5.656676 5.343289 6.474623 4.854206 22 H 5.522119 5.647682 5.068304 6.555140 5.410467 23 H 5.160140 5.006713 5.014102 6.237369 5.502744 24 N 5.362140 5.945113 5.464752 5.973238 3.231209 25 O 5.740761 6.448973 5.361422 6.400738 3.799174 26 O 5.731751 6.028366 6.252962 6.255961 4.218238 27 S 6.232011 6.933275 6.086639 6.818271 3.899267 28 S 6.200044 6.691483 6.534339 6.704479 4.096796 29 O 7.634213 8.283784 7.498065 8.242586 5.308759 30 O 7.620844 8.097615 7.903063 8.143679 5.443143 31 F 6.433121 7.300669 6.325729 6.773618 3.668342 32 F 6.281694 6.931852 6.683132 6.527129 3.799100 11 12 13 14 15 11 H 0.000000 12 H 1.779588 0.000000 13 H 1.778816 1.779565 0.000000 14 C 3.163309 3.315550 3.922690 0.000000 15 H 3.468820 3.154185 4.215248 1.090476 0.000000 16 H 4.148154 4.253365 4.695531 1.094885 1.761707 17 C 3.116318 3.917354 4.416404 1.532898 2.175807 18 H 3.500035 4.573377 4.677244 2.161688 3.068431 19 H 2.353398 3.394452 3.925836 2.164929 2.589554 20 C 4.411570 5.023497 5.815232 2.524466 2.697697 21 H 4.528480 4.830559 5.927249 2.781240 2.507680 22 H 4.822648 5.687692 6.383135 3.479091 3.723757 23 H 5.242320 5.744217 6.477849 2.789912 3.005823 24 N 3.232678 2.575356 4.235979 3.204680 2.451963 25 O 3.055746 3.647131 4.699534 4.112252 3.916062 26 O 4.767865 3.494551 5.044670 3.530032 2.513352 27 S 3.503857 3.346221 4.810194 4.342757 3.805332 28 S 4.436722 3.200479 4.957156 4.036331 3.054373 29 O 4.948310 4.653486 6.198150 5.516009 4.835727 30 O 5.671217 4.508596 6.286353 5.310172 4.285362 31 F 3.372941 2.988856 4.285694 5.182801 4.737387 32 F 4.327572 2.725131 4.363437 4.818666 4.032931 16 17 18 19 20 16 H 0.000000 17 C 2.183764 0.000000 18 H 2.462539 1.094138 0.000000 19 H 3.074702 1.090731 1.758502 0.000000 20 C 2.876198 1.527533 2.162243 2.142773 0.000000 21 H 3.273077 2.171555 3.073962 2.494398 1.093556 22 H 3.858183 2.170816 2.499754 2.477564 1.093405 23 H 2.710483 2.181067 2.530776 3.065860 1.094540 24 N 4.158573 3.464484 4.507551 3.040034 3.760863 25 O 5.142187 3.382695 4.169092 2.456061 3.613839 26 O 3.995601 4.586456 5.549344 4.678647 4.827636 27 S 5.368042 4.079125 5.038444 3.328267 4.237212 28 S 4.777490 4.714680 5.757188 4.494938 4.911461 29 O 6.462805 5.230184 6.222908 4.577983 5.039629 30 O 6.009249 5.819374 6.901180 5.567864 5.725721 31 F 6.255115 5.098212 5.940223 4.216099 5.609831 32 F 5.618863 5.589686 6.528205 5.198052 6.129063 21 22 23 24 25 21 H 0.000000 22 H 1.766721 0.000000 23 H 1.769503 1.769317 0.000000 24 N 3.069494 4.407161 4.536905 0.000000 25 O 3.248317 3.631969 4.690209 2.459219 0.000000 26 O 4.160176 5.786337 5.124943 2.456308 4.883324 27 S 3.562191 4.517093 5.205312 1.595841 1.446341 28 S 4.108398 5.692593 5.467781 1.593384 3.979890 29 O 4.179057 5.220181 5.938692 2.588585 2.509764 30 O 4.760496 6.394036 6.269855 2.594580 4.574174 31 F 5.066407 5.904054 6.587953 2.525937 2.445099 32 F 5.467844 6.878491 6.759981 2.522557 4.568739 26 27 28 29 30 26 O 0.000000 27 S 3.976514 0.000000 28 S 1.447764 2.812860 0.000000 29 O 4.550000 1.448244 3.243786 0.000000 30 O 2.511627 3.225726 1.447981 2.976995 0.000000 31 F 4.576539 1.650893 3.339265 2.440126 3.795687 32 F 2.439614 3.395921 1.652380 3.962795 2.439135 31 32 31 F 0.000000 32 F 3.065405 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.630963 -0.422644 -0.379634 2 6 0 -2.785887 -2.176763 0.007475 3 1 0 -1.818799 -2.555770 0.343444 4 1 0 -3.522751 -2.313748 0.801116 5 1 0 -3.104204 -2.721072 -0.883592 6 6 0 -4.243917 0.227499 -0.861243 7 1 0 -4.933380 0.167059 -0.017444 8 1 0 -4.141885 1.268717 -1.171970 9 1 0 -4.635878 -0.357444 -1.695506 10 6 0 -1.511671 -0.233845 -1.784077 11 1 0 -1.279249 0.819352 -1.943571 12 1 0 -0.592811 -0.787929 -1.608335 13 1 0 -2.011592 -0.629448 -2.670784 14 6 0 -2.051355 0.446335 1.101299 15 1 0 -1.131870 -0.051478 1.410926 16 1 0 -2.804493 0.253631 1.872287 17 6 0 -1.822597 1.949843 0.909183 18 1 0 -2.783672 2.451763 0.762384 19 1 0 -1.226549 2.126219 0.012906 20 6 0 -1.094532 2.554245 2.108339 21 1 0 -0.116971 2.083986 2.246529 22 1 0 -0.931903 3.625685 1.963062 23 1 0 -1.665723 2.422376 3.032660 24 7 0 1.006354 0.073382 0.217390 25 8 0 1.097032 2.329783 -0.756360 26 8 0 0.499707 -1.961329 1.496729 27 16 0 1.909894 1.154790 -0.531531 28 16 0 1.544833 -1.343797 0.707815 29 8 0 3.273789 1.290144 -0.063684 30 8 0 2.924158 -1.408498 1.143620 31 9 0 2.076239 0.488494 -2.032807 32 9 0 1.540242 -2.216993 -0.694991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5031950 0.2831227 0.2420995 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.5547289167 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1851.4832509722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.5069817169 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000784 0.000543 -0.000158 Ang= 0.11 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17641875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 5.13D-15 for 2414 852. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-10 for 1352 1349. Iteration 2 A*A^-1 deviation from unit magnitude is 7.99D-15 for 393. Iteration 2 A*A^-1 deviation from orthogonality is 6.99D-15 for 2414 852. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 405. Iteration 2 A^-1*A deviation from orthogonality is 6.75D-16 for 2418 726. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04240 SCF Done: E(RB3LYP) = -1931.62391704 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.89 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000146537 -0.000038379 -0.000020679 2 6 0.000008346 0.000021388 0.000020132 3 1 0.000164240 0.000093364 -0.000012778 4 1 -0.000017710 0.000003866 0.000005107 5 1 -0.000025293 -0.000000809 -0.000011509 6 6 0.000062207 -0.000057497 0.000036563 7 1 0.000015392 0.000047830 0.000028169 8 1 0.000013485 -0.000008806 -0.000068865 9 1 -0.000060105 -0.000025427 0.000060441 10 6 0.000133160 0.000230252 0.000040632 11 1 -0.000014957 0.000033739 0.000003939 12 1 -0.000112556 -0.000180907 0.000061117 13 1 0.000034089 0.000018690 -0.000012790 14 6 0.000077944 0.000056558 -0.000095999 15 1 -0.000083364 0.000124215 -0.000133727 16 1 -0.000013563 0.000005216 0.000032253 17 6 -0.000058150 -0.000059017 0.000065347 18 1 -0.000019473 0.000002792 -0.000010580 19 1 -0.000011588 -0.000073404 -0.000075016 20 6 -0.000033927 0.000015547 -0.000029053 21 1 0.000042262 -0.000002296 -0.000035949 22 1 0.000006878 -0.000008378 -0.000016758 23 1 0.000028017 0.000008105 0.000041001 24 7 0.000546273 -0.000252608 0.000287001 25 8 0.000056823 -0.000055915 0.000195663 26 8 -0.000046629 -0.000144377 -0.000005666 27 16 -0.000480073 -0.000122276 -0.000334997 28 16 -0.000521080 0.000293944 -0.000270452 29 8 0.000199085 0.000006265 0.000010139 30 8 0.000273526 -0.000062082 0.000092154 31 9 -0.000056894 0.000070725 0.000131778 32 9 0.000040172 0.000059685 0.000023383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546273 RMS 0.000135436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330588 RMS 0.000059499 Search for a local minimum. Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.80D-05 DEPred=-1.76D-06 R= 1.03D+01 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 8.9364D-01 2.0638D-01 Trust test= 1.03D+01 RLast= 6.88D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00206 0.00290 0.00386 0.00444 Eigenvalues --- 0.00523 0.00728 0.01055 0.01142 0.01417 Eigenvalues --- 0.01973 0.02152 0.02511 0.02969 0.03619 Eigenvalues --- 0.03905 0.04068 0.04168 0.04493 0.04798 Eigenvalues --- 0.04955 0.05247 0.05439 0.05486 0.05510 Eigenvalues --- 0.05648 0.06105 0.06129 0.06219 0.06412 Eigenvalues --- 0.06711 0.06946 0.07345 0.07434 0.08545 Eigenvalues --- 0.08765 0.09431 0.10041 0.10844 0.10979 Eigenvalues --- 0.11448 0.11616 0.12135 0.12839 0.13703 Eigenvalues --- 0.13941 0.14228 0.15887 0.15983 0.16000 Eigenvalues --- 0.16040 0.16072 0.16097 0.16257 0.17013 Eigenvalues --- 0.17755 0.18811 0.19054 0.20727 0.21626 Eigenvalues --- 0.24496 0.24905 0.25198 0.26008 0.29323 Eigenvalues --- 0.29521 0.30166 0.32820 0.33797 0.34116 Eigenvalues --- 0.34264 0.34359 0.34554 0.34602 0.34646 Eigenvalues --- 0.34672 0.34697 0.34705 0.34726 0.34743 Eigenvalues --- 0.34979 0.36317 0.36637 0.42152 0.45541 Eigenvalues --- 0.50501 0.81331 0.92347 1.00518 1.01175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.78443674D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04186 -0.32981 -1.56151 1.65357 -0.80411 Iteration 1 RMS(Cart)= 0.00950482 RMS(Int)= 0.00013637 Iteration 2 RMS(Cart)= 0.00010214 RMS(Int)= 0.00003321 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40717 -0.00006 -0.00048 -0.00006 -0.00053 3.40663 R2 3.41003 -0.00007 -0.00074 0.00011 -0.00063 3.40940 R3 3.41247 0.00001 -0.00011 -0.00005 -0.00015 3.41232 R4 3.42465 -0.00008 -0.00174 0.00034 -0.00137 3.42328 R5 2.06299 0.00003 -0.00013 0.00018 0.00000 2.06299 R6 2.06283 0.00001 -0.00007 0.00005 -0.00002 2.06281 R7 2.06283 0.00002 0.00029 -0.00003 0.00027 2.06310 R8 5.02073 -0.00011 -0.01695 -0.00508 -0.02209 4.99864 R9 2.06232 0.00000 0.00001 0.00006 0.00008 2.06240 R10 2.06240 0.00001 0.00018 -0.00003 0.00015 2.06254 R11 2.06299 -0.00001 0.00005 -0.00009 -0.00005 2.06295 R12 2.06031 0.00003 -0.00010 0.00004 -0.00006 2.06024 R13 2.05468 -0.00001 -0.00035 0.00019 -0.00013 2.05455 R14 2.06376 -0.00001 0.00000 -0.00010 -0.00010 2.06366 R15 5.14975 -0.00002 -0.02424 -0.00261 -0.02681 5.12294 R16 2.06070 0.00003 0.00029 -0.00015 0.00013 2.06084 R17 2.06903 0.00003 0.00039 -0.00005 0.00034 2.06937 R18 2.89676 -0.00014 0.00009 -0.00040 -0.00025 2.89651 R19 4.63354 0.00006 -0.00685 0.00121 -0.00572 4.62782 R20 4.74955 0.00006 0.00807 0.00537 0.01342 4.76297 R21 2.06762 0.00002 0.00000 0.00010 0.00009 2.06771 R22 2.06118 -0.00006 0.00007 0.00009 0.00022 2.06141 R23 2.88662 -0.00002 -0.00017 0.00009 -0.00009 2.88653 R24 4.64128 -0.00005 0.03071 0.00643 0.03720 4.67848 R25 2.06652 0.00003 -0.00009 0.00011 0.00002 2.06654 R26 2.06624 0.00000 -0.00007 0.00002 -0.00005 2.06619 R27 2.06838 0.00002 0.00024 -0.00015 0.00009 2.06847 R28 3.01570 -0.00015 -0.00015 -0.00018 -0.00041 3.01529 R29 3.01106 -0.00033 -0.00192 -0.00012 -0.00202 3.00904 R30 2.73319 -0.00010 -0.00054 0.00011 -0.00044 2.73275 R31 2.73588 -0.00003 -0.00053 0.00022 -0.00029 2.73559 R32 2.73678 0.00019 0.00048 -0.00002 0.00046 2.73724 R33 3.11974 -0.00016 -0.00095 -0.00016 -0.00111 3.11863 R34 2.73629 0.00029 0.00079 -0.00006 0.00073 2.73702 R35 3.12254 -0.00008 0.00152 -0.00009 0.00145 3.12399 A1 1.90818 -0.00004 -0.00076 0.00000 -0.00080 1.90738 A2 1.89860 0.00003 0.00113 -0.00012 0.00101 1.89961 A3 1.89498 0.00003 0.00075 0.00031 0.00111 1.89609 A4 1.88472 0.00006 0.00120 0.00051 0.00174 1.88645 A5 1.90839 0.00002 -0.00110 0.00005 -0.00104 1.90735 A6 1.96837 -0.00009 -0.00123 -0.00074 -0.00201 1.96636 A7 1.90469 0.00000 0.00182 0.00006 0.00190 1.90658 A8 1.91366 0.00000 0.00007 -0.00005 0.00000 1.91367 A9 1.91231 -0.00001 -0.00130 -0.00019 -0.00148 1.91083 A10 1.90781 0.00000 0.00107 0.00006 0.00115 1.90895 A11 1.91392 0.00001 -0.00083 -0.00004 -0.00090 1.91301 A12 1.91141 0.00000 -0.00082 0.00016 -0.00066 1.91075 A13 2.54805 0.00005 -0.00175 0.00052 -0.00121 2.54684 A14 1.91600 -0.00003 0.00021 -0.00012 0.00009 1.91609 A15 1.91363 0.00001 -0.00032 0.00033 0.00002 1.91364 A16 1.90905 0.00004 0.00115 -0.00017 0.00098 1.91003 A17 1.90925 0.00001 -0.00012 0.00007 -0.00005 1.90920 A18 1.91172 -0.00002 -0.00025 -0.00019 -0.00043 1.91129 A19 1.90412 -0.00001 -0.00068 0.00008 -0.00061 1.90351 A20 1.92507 0.00000 -0.00109 0.00023 -0.00087 1.92420 A21 1.92285 -0.00007 -0.00238 -0.00025 -0.00261 1.92024 A22 1.88584 0.00005 0.00219 -0.00024 0.00194 1.88778 A23 1.91321 0.00007 0.00098 -0.00002 0.00090 1.91412 A24 1.90576 -0.00002 -0.00003 0.00023 0.00020 1.90596 A25 1.91080 -0.00004 0.00038 0.00007 0.00048 1.91127 A26 2.95635 0.00011 0.00996 0.00216 0.01212 2.96846 A27 1.85752 0.00001 0.00097 0.00031 0.00123 1.85875 A28 1.84527 0.00005 -0.00050 0.00008 -0.00041 1.84486 A29 1.99942 -0.00009 0.00188 -0.00070 0.00119 2.00061 A30 1.87520 -0.00005 -0.00242 0.00044 -0.00197 1.87322 A31 1.93640 0.00008 0.00164 -0.00051 0.00115 1.93755 A32 1.94285 0.00000 -0.00182 0.00048 -0.00136 1.94149 A33 2.18199 0.00008 0.00557 0.00271 0.00834 2.19033 A34 2.69973 -0.00002 -0.01072 -0.00309 -0.01376 2.68597 A35 1.03470 -0.00007 -0.00037 -0.00089 -0.00124 1.03345 A36 1.91311 -0.00002 -0.00035 -0.00010 -0.00048 1.91263 A37 1.92105 -0.00005 0.00120 -0.00045 0.00085 1.92190 A38 1.93995 0.00009 -0.00185 0.00067 -0.00120 1.93875 A39 1.87086 0.00004 -0.00062 0.00000 -0.00064 1.87022 A40 1.92035 0.00000 0.00033 0.00017 0.00052 1.92088 A41 1.89719 -0.00006 0.00135 -0.00031 0.00099 1.89818 A42 2.47797 -0.00015 -0.02058 -0.00501 -0.02554 2.45243 A43 1.93384 -0.00004 -0.00031 0.00033 0.00002 1.93386 A44 1.93297 -0.00003 0.00099 -0.00026 0.00073 1.93371 A45 1.94609 0.00008 -0.00036 -0.00009 -0.00045 1.94563 A46 1.88097 0.00001 -0.00006 -0.00005 -0.00011 1.88086 A47 1.88386 0.00000 0.00012 -0.00014 -0.00001 1.88385 A48 1.88376 -0.00001 -0.00039 0.00020 -0.00020 1.88357 A49 2.42902 -0.00020 -0.00486 -0.00167 -0.00662 2.42241 A50 1.67055 0.00006 0.00264 0.00135 0.00399 1.67454 A51 2.16013 0.00015 0.00186 0.00065 0.00262 2.16275 A52 1.99948 0.00011 0.00602 0.00163 0.00764 2.00713 A53 1.14692 -0.00001 0.00501 0.00110 0.00613 1.15305 A54 2.08157 -0.00002 0.00825 0.00155 0.00980 2.09137 A55 1.69703 -0.00002 -0.00335 -0.00029 -0.00368 1.69336 A56 1.88100 0.00007 0.00086 -0.00035 0.00036 1.88136 A57 2.03190 -0.00002 -0.00024 -0.00004 -0.00022 2.03168 A58 1.78270 0.00001 -0.00060 -0.00008 -0.00066 1.78204 A59 2.09852 -0.00002 -0.00005 0.00016 0.00017 2.09869 A60 1.81641 -0.00003 -0.00054 0.00054 0.00002 1.81643 A61 1.80966 -0.00001 0.00035 -0.00017 0.00017 1.80983 A62 1.87877 0.00003 0.00082 -0.00022 0.00061 1.87939 A63 2.04238 0.00003 0.00043 -0.00001 0.00044 2.04282 A64 1.78009 -0.00003 -0.00010 -0.00019 -0.00034 1.77975 A65 2.09971 -0.00004 -0.00067 0.00026 -0.00043 2.09928 A66 1.80823 0.00002 -0.00035 0.00020 -0.00014 1.80808 A67 1.80755 -0.00003 -0.00028 -0.00008 -0.00032 1.80723 A68 1.58039 -0.00005 -0.00124 -0.00026 -0.00159 1.57880 D1 -3.09551 0.00002 -0.00173 -0.00138 -0.00315 -3.09865 D2 -1.00636 0.00002 0.00072 -0.00130 -0.00059 -1.00694 D3 1.09188 0.00001 -0.00104 -0.00125 -0.00230 1.08958 D4 1.13331 -0.00004 -0.00339 -0.00192 -0.00536 1.12795 D5 -3.06072 -0.00004 -0.00094 -0.00184 -0.00280 -3.06352 D6 -0.96248 -0.00005 -0.00270 -0.00180 -0.00452 -0.96700 D7 -1.01471 0.00004 -0.00306 -0.00113 -0.00422 -1.01894 D8 1.07444 0.00004 -0.00061 -0.00105 -0.00166 1.07277 D9 -3.11051 0.00003 -0.00237 -0.00100 -0.00338 -3.11389 D10 1.12086 0.00003 0.00632 0.00565 0.01198 1.13284 D11 -3.06447 0.00003 0.00611 0.00587 0.01199 -3.05248 D12 -0.97719 0.00004 0.00578 0.00606 0.01185 -0.96534 D13 -3.09928 0.00008 0.00794 0.00580 0.01374 -3.08553 D14 -1.00141 0.00008 0.00772 0.00602 0.01375 -0.98767 D15 1.08586 0.00009 0.00740 0.00621 0.01361 1.09947 D16 -0.95162 0.00001 0.00651 0.00524 0.01173 -0.93989 D17 1.14624 0.00001 0.00629 0.00546 0.01174 1.15798 D18 -3.04967 0.00002 0.00597 0.00565 0.01160 -3.03807 D19 -2.99054 0.00002 0.00093 0.00137 0.00226 -2.98828 D20 -0.87610 0.00006 -0.00013 0.00132 0.00112 -0.87497 D21 1.21069 0.00001 0.00027 0.00111 0.00135 1.21204 D22 1.22346 0.00002 0.00054 0.00115 0.00168 1.22513 D23 -2.94528 0.00006 -0.00052 0.00110 0.00054 -2.94474 D24 -0.85850 0.00001 -0.00012 0.00089 0.00077 -0.85773 D25 -0.88721 0.00001 0.00187 0.00120 0.00306 -0.88415 D26 1.22723 0.00006 0.00082 0.00115 0.00192 1.22916 D27 -2.96917 0.00000 0.00122 0.00094 0.00215 -2.96702 D28 0.95828 -0.00003 0.00659 0.00138 0.00797 0.96626 D29 -1.03239 0.00000 0.00912 0.00072 0.00985 -1.02254 D30 3.10491 0.00002 0.01060 0.00050 0.01112 3.11603 D31 3.03895 -0.00006 0.00547 0.00160 0.00705 3.04600 D32 1.04827 -0.00002 0.00800 0.00093 0.00892 1.05719 D33 -1.09761 0.00000 0.00948 0.00071 0.01020 -1.08741 D34 -1.14711 -0.00003 0.00542 0.00180 0.00722 -1.13989 D35 -3.13779 0.00000 0.00796 0.00113 0.00910 -3.12870 D36 0.99951 0.00003 0.00944 0.00091 0.01037 1.00988 D37 0.46997 0.00001 -0.00566 0.00130 -0.00438 0.46559 D38 -1.62280 0.00001 -0.00748 0.00129 -0.00622 -1.62902 D39 2.56477 0.00001 -0.00663 0.00108 -0.00557 2.55920 D40 0.07321 -0.00004 0.00599 -0.00135 0.00463 0.07784 D41 -1.40291 -0.00002 0.01130 -0.00086 0.01043 -1.39248 D42 -0.20545 -0.00002 -0.00501 -0.00446 -0.00947 -0.21492 D43 1.91607 -0.00001 -0.00727 -0.00435 -0.01164 1.90443 D44 -2.27701 -0.00001 -0.00648 -0.00405 -0.01056 -2.28757 D45 -0.71431 -0.00004 0.01026 0.00521 0.01545 -0.69886 D46 1.23784 -0.00005 -0.00457 -0.00203 -0.00667 1.23117 D47 -0.35565 -0.00003 -0.00741 -0.00330 -0.01069 -0.36634 D48 -3.07520 -0.00001 -0.00578 -0.00160 -0.00746 -3.08265 D49 1.61450 0.00001 -0.00863 -0.00287 -0.01148 1.60302 D50 -0.94782 0.00000 -0.00858 -0.00104 -0.00971 -0.95753 D51 -2.54131 0.00002 -0.01143 -0.00231 -0.01373 -2.55504 D52 1.20042 -0.00001 0.00375 0.00063 0.00439 1.20481 D53 -0.85317 -0.00001 0.00400 0.00095 0.00495 -0.84822 D54 -2.95607 0.00004 0.00272 0.00121 0.00393 -2.95214 D55 -2.97926 0.00001 0.00759 0.00014 0.00773 -2.97153 D56 1.25034 0.00000 0.00784 0.00047 0.00829 1.25863 D57 -0.85256 0.00005 0.00656 0.00072 0.00727 -0.84529 D58 -0.89191 0.00000 0.00444 0.00067 0.00510 -0.88680 D59 -2.94549 -0.00001 0.00469 0.00099 0.00566 -2.93983 D60 1.23479 0.00005 0.00340 0.00125 0.00465 1.23943 D61 0.72878 -0.00004 0.01188 0.00158 0.01341 0.74220 D62 -2.65741 0.00004 0.01093 0.00355 0.01447 -2.64293 D63 -2.93326 -0.00009 -0.00119 -0.00245 -0.00367 -2.93693 D64 -0.03627 0.00000 -0.00214 -0.00049 -0.00261 -0.03888 D65 -0.15453 0.00006 0.00389 0.00316 0.00704 -0.14750 D66 1.92074 0.00004 0.01395 0.00489 0.01880 1.93954 D67 -2.03524 0.00001 -0.00774 -0.00120 -0.00894 -2.04418 D68 0.04004 0.00000 0.00232 0.00052 0.00282 0.04286 D69 -1.55596 0.00001 0.01132 -0.00084 0.01045 -1.54551 D70 2.64764 0.00004 0.01144 -0.00047 0.01093 2.65857 D71 0.57252 0.00005 0.01066 -0.00050 0.01012 0.58265 D72 1.05191 0.00000 0.00389 -0.00298 0.00095 1.05287 D73 3.13834 -0.00004 0.00427 -0.00300 0.00131 3.13966 D74 -1.04682 -0.00002 0.00419 -0.00298 0.00126 -1.04557 D75 -3.10880 0.00004 0.00246 -0.00255 -0.00010 -3.10889 D76 -1.02237 0.00000 0.00283 -0.00257 0.00026 -1.02210 D77 1.07565 0.00002 0.00276 -0.00255 0.00021 1.07586 D78 -1.06503 0.00004 0.00268 -0.00264 0.00001 -1.06502 D79 1.02140 0.00001 0.00306 -0.00265 0.00037 1.02177 D80 3.11942 0.00003 0.00298 -0.00263 0.00031 3.11973 D81 1.04861 0.00012 0.00469 0.00684 0.01155 1.06016 D82 -0.24458 0.00005 0.00474 0.00392 0.00865 -0.23592 D83 2.17389 0.00007 0.00535 0.00374 0.00908 2.18297 D84 -2.15182 0.00006 0.00529 0.00348 0.00878 -2.14304 D85 -3.09209 -0.00003 0.00617 0.00163 0.00778 -3.08431 D86 -0.67363 -0.00001 0.00678 0.00145 0.00821 -0.66542 D87 1.28385 -0.00002 0.00672 0.00118 0.00791 1.29176 D88 0.05682 0.00001 0.00346 0.00079 0.00424 0.06106 D89 -2.37208 -0.00001 0.00310 0.00064 0.00373 -2.36835 D90 1.95323 0.00003 0.00331 0.00086 0.00415 1.95738 D91 3.00679 0.00001 0.00140 0.00186 0.00324 3.01004 D92 0.57789 0.00000 0.00104 0.00171 0.00274 0.58062 D93 -1.37998 0.00003 0.00124 0.00193 0.00315 -1.37683 D94 -0.03099 -0.00007 -0.01464 -0.00619 -0.02081 -0.05180 D95 -2.41668 -0.00010 -0.01521 -0.00589 -0.02108 -2.43776 D96 1.85295 -0.00005 -0.01522 -0.00618 -0.02141 1.83154 D97 1.09916 -0.00003 -0.00014 0.00022 0.00005 1.09921 D98 -2.78298 0.00002 0.00080 0.00023 0.00102 -2.78196 D99 -0.77769 -0.00002 -0.00018 0.00042 0.00027 -0.77742 D100 -0.05560 0.00000 -0.00317 -0.00071 -0.00385 -0.05945 D101 2.34545 0.00004 -0.00223 -0.00070 -0.00288 2.34256 D102 -1.93245 0.00001 -0.00321 -0.00051 -0.00363 -1.93608 D103 -0.54568 -0.00003 -0.00685 -0.00197 -0.00876 -0.55444 D104 1.40438 0.00000 -0.00611 -0.00220 -0.00826 1.39612 D105 -2.67391 -0.00004 -0.00717 -0.00184 -0.00897 -2.68289 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.046129 0.001800 NO RMS Displacement 0.009522 0.001200 NO Predicted change in Energy=-1.424227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.546427 0.274091 -0.026621 2 6 0 -0.629290 -1.473392 0.408365 3 1 0 0.339125 -1.793528 0.797557 4 1 0 -1.394630 -1.625681 1.171674 5 1 0 -0.878897 -2.058107 -0.479167 6 6 0 -2.166137 0.822373 -0.601925 7 1 0 -2.888096 0.761549 0.214269 8 1 0 -2.101213 1.854076 -0.952124 9 1 0 -2.493397 0.185947 -1.426302 10 6 0 0.629637 0.482759 -1.380861 11 1 0 0.815228 1.542110 -1.559574 12 1 0 1.564942 -0.017452 -1.142022 13 1 0 0.196914 0.037361 -2.279153 14 6 0 -0.085326 1.216979 1.449849 15 1 0 0.847060 0.784729 1.814688 16 1 0 -0.858778 0.999496 2.193918 17 6 0 0.059650 2.726136 1.224456 18 1 0 -0.923781 3.163818 1.028131 19 1 0 0.677791 2.916618 0.346066 20 6 0 0.702411 3.403009 2.433555 21 1 0 1.700559 2.997332 2.620684 22 1 0 0.805333 4.478716 2.266997 23 1 0 0.104458 3.258061 3.338852 24 7 0 3.029484 0.981856 0.721322 25 8 0 3.050567 3.223091 -0.290591 26 8 0 2.563479 -1.049461 2.020474 27 16 0 3.909080 2.093402 -0.011339 28 16 0 3.613450 -0.394354 1.269491 29 8 0 5.245077 2.302991 0.507598 30 8 0 4.971331 -0.379506 1.773189 31 9 0 4.167446 1.410226 -1.491213 32 9 0 3.722864 -1.295115 -0.112373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802713 0.000000 3 H 2.395520 1.091689 0.000000 4 H 2.400936 1.091594 1.781584 0.000000 5 H 2.398850 1.091745 1.784265 1.782764 0.000000 6 C 1.804176 2.941619 3.883017 3.119911 3.157407 7 H 2.403967 3.183527 4.157355 2.974211 3.531033 8 H 2.402139 3.884525 4.724579 4.137449 4.125884 9 H 2.399493 3.097467 4.109385 3.352426 2.922234 10 C 1.805723 2.934749 3.164077 3.880542 3.089453 11 H 2.410793 3.879777 4.112082 4.730548 4.122972 12 H 2.405618 3.055833 2.901558 4.086399 3.252076 13 H 2.383799 3.191824 3.583088 4.148123 2.964507 14 C 1.811523 2.935760 3.109469 3.142034 3.882917 15 H 2.364947 3.042444 2.817794 3.353911 4.040100 16 H 2.356813 3.058765 3.344515 2.867695 4.061369 17 C 2.818696 4.333206 4.548374 4.588684 5.164511 18 H 3.099262 4.687703 5.120877 4.814728 5.435298 19 H 2.936078 4.580888 4.743840 5.060538 5.277516 20 C 4.171593 5.445559 5.460079 5.592643 6.388135 21 H 4.412846 5.505446 5.303738 5.749094 6.466849 22 H 4.976626 6.398457 6.458920 6.580519 7.287530 23 H 4.544682 5.613626 5.659665 5.549312 6.618602 24 N 3.721221 4.417331 3.866084 5.155080 5.094898 25 O 4.658825 6.007233 5.805382 6.738590 6.585385 26 O 3.951443 3.601720 2.645168 4.088902 4.372130 27 S 4.812657 5.787484 5.339205 6.584864 6.354416 28 S 4.408095 4.461694 3.591882 5.158159 5.099712 29 O 6.159816 6.984204 6.397961 7.743460 7.582607 30 O 5.840561 5.867391 4.940511 6.514616 6.489681 31 F 5.065217 5.910357 5.491680 6.873455 6.206379 32 F 4.549352 4.386821 3.539220 5.286473 4.678984 6 7 8 9 10 6 C 0.000000 7 H 1.091374 0.000000 8 H 1.091451 1.781369 0.000000 9 H 1.091666 1.782857 1.778007 0.000000 10 C 2.922059 3.872546 3.085752 3.137435 0.000000 11 H 3.213043 4.179761 2.995320 3.578258 1.090233 12 H 3.862378 4.719737 4.120603 4.073365 1.087222 13 H 3.002224 4.032232 3.216030 2.826165 1.092042 14 C 2.948773 3.096707 3.199870 3.890253 3.010510 15 H 3.862744 4.063653 4.182233 4.692676 3.217141 16 H 3.091488 2.844953 3.488772 4.054606 3.906589 17 C 3.451682 3.683651 3.188623 4.471814 3.485011 18 H 3.111736 3.208084 2.650129 4.166011 3.924848 19 H 3.656840 4.168602 3.246098 4.544698 2.984672 20 C 4.909419 4.979386 4.660721 5.954928 4.804470 21 H 5.483338 5.643165 5.340923 6.470799 4.845856 22 H 5.516266 5.627827 5.069465 6.553620 5.413448 23 H 5.159254 4.995094 5.024802 6.236459 5.500347 24 N 5.363851 5.943348 5.466739 5.978960 3.229170 25 O 5.751033 6.448395 5.371467 6.422586 3.815628 26 O 5.722762 6.021778 6.247097 6.243275 4.201967 27 S 6.234787 6.930103 6.088183 6.828778 3.901860 28 S 6.195664 6.687280 6.530573 6.700569 4.086177 29 O 7.638675 8.283151 7.503351 8.252625 5.308655 30 O 7.617685 8.093382 7.901714 8.141169 5.435240 31 F 6.422669 7.287669 6.307432 6.772731 3.659025 32 F 6.277240 6.931187 6.674013 6.523944 3.786549 11 12 13 14 15 11 H 0.000000 12 H 1.780072 0.000000 13 H 1.778869 1.779767 0.000000 14 C 3.158058 3.311344 3.921302 0.000000 15 H 3.458365 3.146583 4.211981 1.090547 0.000000 16 H 4.145531 4.247010 4.695588 1.095064 1.760632 17 C 3.118275 3.923442 4.418555 1.532766 2.176568 18 H 3.514301 4.585171 4.687091 2.161258 3.068325 19 H 2.353641 3.407376 3.925957 2.165515 2.594312 20 C 4.406898 5.022775 5.813152 2.523279 2.694311 21 H 4.513983 4.823409 5.918681 2.780269 2.504736 22 H 4.823526 5.693325 6.384613 3.478496 3.721810 23 H 5.238727 5.739359 6.476376 2.787538 2.998651 24 N 3.227894 2.572071 4.233010 3.207503 2.448935 25 O 3.071280 3.665125 4.716629 4.109433 3.902980 26 O 4.752828 3.473255 5.026789 3.532497 2.520455 27 S 3.503267 3.350990 4.811492 4.342633 3.797758 28 S 4.425331 3.186508 4.944893 4.038548 3.056205 29 O 4.947293 4.652859 6.195402 5.520910 4.832820 30 O 5.663312 4.498113 6.276169 5.312541 4.285647 31 F 3.355508 2.988850 4.274427 5.174288 4.727069 32 F 4.312607 2.710945 4.347729 4.822185 4.038510 16 17 18 19 20 16 H 0.000000 17 C 2.182807 0.000000 18 H 2.459182 1.094187 0.000000 19 H 3.074241 1.090849 1.758225 0.000000 20 C 2.876041 1.527488 2.162621 2.143547 0.000000 21 H 3.274704 2.171539 3.074264 2.495287 1.093567 22 H 3.857406 2.171284 2.500716 2.479192 1.093380 23 H 2.709209 2.180739 2.530926 3.066279 1.094588 24 N 4.157815 3.480743 4.525858 3.068318 3.769481 25 O 5.138106 3.389383 4.187838 2.475747 3.600996 26 O 3.992512 4.599776 5.558548 4.699920 4.843419 27 S 5.365841 4.092146 5.057948 3.353603 4.239729 28 S 4.774747 4.729586 5.771076 4.520326 4.924344 29 O 6.465278 5.251818 6.250343 4.611152 5.055211 30 O 6.005733 5.837014 6.918280 5.597821 5.741705 31 F 6.245943 5.097103 5.944979 4.221670 5.601915 32 F 5.619222 5.601491 6.540195 5.217406 6.138180 21 22 23 24 25 21 H 0.000000 22 H 1.766641 0.000000 23 H 1.769543 1.769208 0.000000 24 N 3.071769 4.423120 4.537439 0.000000 25 O 3.216988 3.627523 4.674788 2.459176 0.000000 26 O 4.181079 5.806255 5.132217 2.455852 4.881904 27 S 3.552774 4.529214 5.201477 1.595623 1.446107 28 S 4.121700 5.712036 5.471327 1.592313 3.979523 29 O 4.184597 5.247913 5.945933 2.588422 2.509893 30 O 4.776949 6.418856 6.274524 2.594321 4.574629 31 F 5.050954 5.902845 6.576617 2.524632 2.444462 32 F 5.475803 6.892787 6.762783 2.521988 4.571426 26 27 28 29 30 26 O 0.000000 27 S 3.976996 0.000000 28 S 1.447612 2.813690 0.000000 29 O 4.551780 1.448485 3.243202 0.000000 30 O 2.511521 3.229270 1.448368 2.978666 0.000000 31 F 4.577632 1.650306 3.344384 2.439993 3.808633 32 F 2.439991 3.395133 1.653146 3.955738 2.439744 31 32 31 F 0.000000 32 F 3.068830 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628636 -0.426656 -0.379112 2 6 0 -2.785392 -2.177933 0.018674 3 1 0 -1.819044 -2.558262 0.355281 4 1 0 -3.522807 -2.309328 0.812734 5 1 0 -3.105486 -2.725878 -0.869697 6 6 0 -4.240812 0.220348 -0.866270 7 1 0 -4.927683 0.176635 -0.019278 8 1 0 -4.136487 1.255838 -1.195120 9 1 0 -4.638308 -0.376762 -1.689186 10 6 0 -1.504967 -0.245419 -1.780952 11 1 0 -1.271102 0.806961 -1.943469 12 1 0 -0.588030 -0.799938 -1.597138 13 1 0 -2.000750 -0.644405 -2.668401 14 6 0 -2.051984 0.452709 1.095949 15 1 0 -1.128672 -0.037033 1.407304 16 1 0 -2.801845 0.257148 1.869661 17 6 0 -1.836637 1.957450 0.899098 18 1 0 -2.803025 2.450985 0.758513 19 1 0 -1.249174 2.137636 -0.002219 20 6 0 -1.105000 2.568559 2.092611 21 1 0 -0.122629 2.106438 2.224074 22 1 0 -0.952182 3.641292 1.946423 23 1 0 -1.668680 2.432084 3.020922 24 7 0 1.009974 0.073235 0.219316 25 8 0 1.105687 2.335406 -0.740353 26 8 0 0.494543 -1.963382 1.491217 27 16 0 1.914116 1.155476 -0.527206 28 16 0 1.543377 -1.345269 0.707977 29 8 0 3.281335 1.281374 -0.065717 30 8 0 2.921313 -1.414539 1.148730 31 9 0 2.068931 0.497733 -2.032834 32 9 0 1.542343 -2.214919 -0.697938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5029487 0.2833094 0.2417287 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.3545457324 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1851.2830819992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.3067804991 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000745 0.000521 -0.000128 Ang= 0.11 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17656428. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1419. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1930 1812. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 390. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-12 for 1211 1175. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04237 SCF Done: E(RB3LYP) = -1931.62393340 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.87 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000096515 0.000006261 -0.000090494 2 6 -0.000037329 -0.000176553 -0.000154921 3 1 0.000138800 0.000225266 0.000042277 4 1 0.000027162 0.000011865 0.000048160 5 1 -0.000010548 0.000009013 0.000027416 6 6 -0.000034676 0.000066853 -0.000100328 7 1 0.000019963 0.000021785 0.000033541 8 1 -0.000006170 -0.000027543 -0.000012428 9 1 -0.000019121 -0.000052765 0.000059501 10 6 0.000008214 0.000148108 0.000133540 11 1 0.000016707 0.000000827 -0.000019938 12 1 -0.000057539 -0.000108342 -0.000168799 13 1 -0.000014568 -0.000010583 0.000010426 14 6 -0.000097246 -0.000126972 0.000441385 15 1 -0.000027724 0.000193073 -0.000300404 16 1 0.000004087 0.000016012 -0.000045792 17 6 0.000004648 -0.000032434 -0.000031112 18 1 0.000007161 -0.000000778 0.000006198 19 1 0.000140806 -0.000023145 -0.000080967 20 6 -0.000019823 0.000068173 0.000020268 21 1 -0.000001375 -0.000026935 -0.000018042 22 1 -0.000001317 -0.000004517 -0.000051614 23 1 0.000028768 0.000008792 0.000019669 24 7 0.000202687 0.000162687 0.000339416 25 8 -0.000114962 0.000103941 0.000161122 26 8 -0.000197099 -0.000144789 0.000076397 27 16 -0.000078917 -0.000235302 -0.000058206 28 16 0.000346953 -0.000149691 -0.000311865 29 8 -0.000020434 -0.000031324 -0.000116702 30 8 -0.000145233 0.000002269 -0.000049192 31 9 -0.000009356 0.000013705 -0.000004148 32 9 0.000043994 0.000093043 0.000195637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441385 RMS 0.000118216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172311 RMS 0.000046354 Search for a local minimum. Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -1.64D-05 DEPred=-1.42D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.9364D-01 3.2463D-01 Trust test= 1.15D+00 RLast= 1.08D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00215 0.00267 0.00358 0.00414 Eigenvalues --- 0.00520 0.00756 0.00996 0.01133 0.01402 Eigenvalues --- 0.01870 0.02175 0.02502 0.02975 0.03617 Eigenvalues --- 0.03912 0.04107 0.04169 0.04546 0.04806 Eigenvalues --- 0.04960 0.05279 0.05449 0.05487 0.05521 Eigenvalues --- 0.05614 0.06104 0.06129 0.06214 0.06463 Eigenvalues --- 0.06706 0.06945 0.07310 0.07462 0.08541 Eigenvalues --- 0.08758 0.09652 0.10080 0.10850 0.10961 Eigenvalues --- 0.11455 0.11572 0.12167 0.12829 0.13706 Eigenvalues --- 0.13948 0.14308 0.15916 0.15971 0.16029 Eigenvalues --- 0.16049 0.16072 0.16124 0.16317 0.17165 Eigenvalues --- 0.17617 0.18931 0.19121 0.20787 0.21636 Eigenvalues --- 0.24565 0.24916 0.25675 0.26005 0.29472 Eigenvalues --- 0.29513 0.30117 0.32866 0.33808 0.34135 Eigenvalues --- 0.34278 0.34363 0.34546 0.34610 0.34646 Eigenvalues --- 0.34671 0.34699 0.34705 0.34738 0.34757 Eigenvalues --- 0.35038 0.36115 0.36709 0.42093 0.45676 Eigenvalues --- 0.50203 0.81948 0.92345 1.00482 1.01413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.47103143D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84792 -1.28011 0.02103 0.61209 -0.20092 Iteration 1 RMS(Cart)= 0.00620611 RMS(Int)= 0.00004313 Iteration 2 RMS(Cart)= 0.00003567 RMS(Int)= 0.00001730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40663 -0.00001 -0.00030 0.00001 -0.00029 3.40634 R2 3.40940 0.00004 -0.00012 -0.00022 -0.00034 3.40906 R3 3.41232 0.00002 -0.00013 0.00014 0.00001 3.41233 R4 3.42328 0.00015 -0.00028 0.00027 -0.00003 3.42326 R5 2.06299 -0.00001 -0.00001 0.00010 0.00009 2.06308 R6 2.06281 0.00001 0.00002 0.00002 0.00004 2.06285 R7 2.06310 -0.00002 0.00009 -0.00002 0.00008 2.06318 R8 4.99864 -0.00012 -0.00967 -0.01003 -0.01970 4.97894 R9 2.06240 0.00001 0.00007 -0.00001 0.00006 2.06246 R10 2.06254 -0.00002 0.00003 -0.00004 -0.00001 2.06254 R11 2.06295 0.00000 -0.00008 0.00005 -0.00003 2.06292 R12 2.06024 0.00001 -0.00001 -0.00001 -0.00001 2.06023 R13 2.05455 0.00005 0.00007 -0.00003 0.00003 2.05458 R14 2.06366 0.00000 -0.00006 0.00005 0.00000 2.06366 R15 5.12294 0.00009 -0.00615 -0.00388 -0.01004 5.11290 R16 2.06084 0.00001 0.00007 -0.00006 0.00002 2.06085 R17 2.06937 -0.00004 0.00014 -0.00007 0.00007 2.06945 R18 2.89651 0.00002 -0.00022 0.00008 -0.00017 2.89634 R19 4.62782 0.00005 0.00019 -0.00291 -0.00267 4.62515 R20 4.76297 0.00010 0.00764 0.00289 0.01052 4.77349 R21 2.06771 0.00000 0.00005 0.00004 0.00009 2.06780 R22 2.06141 0.00000 0.00014 0.00005 0.00015 2.06155 R23 2.88653 -0.00001 -0.00002 -0.00017 -0.00019 2.88634 R24 4.67848 -0.00011 0.01289 0.00112 0.01398 4.69246 R25 2.06654 0.00000 0.00004 -0.00001 0.00003 2.06657 R26 2.06619 0.00000 -0.00002 -0.00001 -0.00003 2.06615 R27 2.06847 0.00000 -0.00002 0.00006 0.00004 2.06851 R28 3.01529 -0.00013 -0.00055 -0.00013 -0.00064 3.01466 R29 3.00904 -0.00002 -0.00105 -0.00013 -0.00118 3.00786 R30 2.73275 0.00008 -0.00018 -0.00005 -0.00021 2.73253 R31 2.73559 0.00012 -0.00002 0.00006 0.00003 2.73563 R32 2.73724 -0.00006 0.00024 -0.00003 0.00021 2.73745 R33 3.11863 -0.00001 -0.00061 -0.00011 -0.00072 3.11791 R34 2.73702 -0.00015 0.00035 -0.00009 0.00027 2.73728 R35 3.12399 -0.00017 0.00027 -0.00003 0.00024 3.12424 A1 1.90738 0.00000 -0.00032 -0.00029 -0.00061 1.90677 A2 1.89961 -0.00001 0.00027 -0.00025 0.00002 1.89963 A3 1.89609 -0.00001 0.00041 0.00028 0.00069 1.89677 A4 1.88645 0.00000 0.00111 0.00017 0.00128 1.88774 A5 1.90735 0.00004 -0.00019 0.00006 -0.00012 1.90723 A6 1.96636 -0.00001 -0.00127 0.00001 -0.00128 1.96509 A7 1.90658 -0.00007 0.00070 -0.00014 0.00056 1.90714 A8 1.91367 0.00002 -0.00007 0.00011 0.00005 1.91371 A9 1.91083 0.00003 -0.00046 -0.00004 -0.00051 1.91032 A10 1.90895 -0.00002 0.00045 -0.00008 0.00037 1.90932 A11 1.91301 0.00005 -0.00041 0.00010 -0.00031 1.91270 A12 1.91075 0.00000 -0.00021 0.00005 -0.00016 1.91059 A13 2.54684 0.00016 0.00023 0.00101 0.00125 2.54809 A14 1.91609 -0.00004 -0.00026 -0.00015 -0.00041 1.91567 A15 1.91364 0.00003 0.00016 0.00034 0.00050 1.91414 A16 1.91003 -0.00003 0.00054 -0.00039 0.00015 1.91017 A17 1.90920 0.00001 0.00000 0.00011 0.00010 1.90931 A18 1.91129 0.00001 -0.00033 -0.00010 -0.00043 1.91085 A19 1.90351 0.00002 -0.00011 0.00020 0.00010 1.90361 A20 1.92420 0.00003 -0.00010 0.00025 0.00015 1.92435 A21 1.92024 0.00006 -0.00130 -0.00018 -0.00148 1.91875 A22 1.88778 -0.00004 0.00070 0.00004 0.00074 1.88852 A23 1.91412 -0.00002 0.00051 0.00029 0.00080 1.91492 A24 1.90596 0.00000 0.00012 -0.00010 0.00002 1.90597 A25 1.91127 -0.00002 0.00007 -0.00030 -0.00022 1.91105 A26 2.96846 -0.00008 0.00431 0.00004 0.00434 2.97280 A27 1.85875 0.00001 0.00025 0.00016 0.00041 1.85916 A28 1.84486 0.00002 -0.00001 0.00001 0.00000 1.84487 A29 2.00061 -0.00007 -0.00018 -0.00012 -0.00030 2.00031 A30 1.87322 0.00002 -0.00070 0.00031 -0.00039 1.87283 A31 1.93755 0.00001 0.00091 -0.00037 0.00053 1.93807 A32 1.94149 0.00003 -0.00034 0.00006 -0.00027 1.94123 A33 2.19033 0.00006 0.00368 0.00221 0.00588 2.19622 A34 2.68597 -0.00003 -0.00469 -0.00299 -0.00767 2.67830 A35 1.03345 -0.00003 -0.00110 -0.00020 -0.00130 1.03216 A36 1.91263 -0.00003 -0.00041 0.00035 -0.00003 1.91261 A37 1.92190 0.00000 0.00002 0.00050 0.00044 1.92234 A38 1.93875 0.00012 0.00022 -0.00041 -0.00018 1.93857 A39 1.87022 0.00004 -0.00027 0.00011 -0.00015 1.87007 A40 1.92088 -0.00003 0.00053 -0.00047 0.00004 1.92091 A41 1.89818 -0.00010 -0.00009 -0.00006 -0.00011 1.89807 A42 2.45243 -0.00005 -0.00802 -0.00289 -0.01092 2.44151 A43 1.93386 -0.00004 -0.00017 -0.00008 -0.00025 1.93361 A44 1.93371 -0.00008 0.00000 -0.00018 -0.00018 1.93352 A45 1.94563 0.00006 0.00013 0.00011 0.00024 1.94587 A46 1.88086 0.00004 -0.00002 0.00012 0.00010 1.88096 A47 1.88385 -0.00001 0.00000 -0.00003 -0.00002 1.88383 A48 1.88357 0.00002 0.00006 0.00006 0.00012 1.88369 A49 2.42241 -0.00005 -0.00306 -0.00122 -0.00428 2.41813 A50 1.67454 0.00008 0.00191 0.00141 0.00331 1.67785 A51 2.16275 -0.00002 0.00153 0.00026 0.00177 2.16452 A52 2.00713 0.00004 0.00312 0.00085 0.00388 2.01101 A53 1.15305 -0.00002 0.00190 0.00157 0.00344 1.15649 A54 2.09137 -0.00001 0.00249 0.00097 0.00346 2.09483 A55 1.69336 0.00003 -0.00117 -0.00079 -0.00195 1.69140 A56 1.88136 0.00000 0.00004 0.00005 0.00012 1.88148 A57 2.03168 0.00002 -0.00026 0.00028 -0.00002 2.03166 A58 1.78204 0.00004 -0.00023 0.00031 0.00010 1.78214 A59 2.09869 0.00000 0.00011 -0.00002 0.00009 2.09878 A60 1.81643 -0.00003 0.00026 -0.00038 -0.00014 1.81629 A61 1.80983 -0.00005 0.00011 -0.00030 -0.00019 1.80964 A62 1.87939 -0.00008 0.00027 -0.00038 -0.00010 1.87929 A63 2.04282 0.00002 0.00002 0.00017 0.00018 2.04300 A64 1.77975 0.00004 -0.00017 0.00037 0.00021 1.77995 A65 2.09928 0.00003 -0.00015 0.00000 -0.00015 2.09913 A66 1.80808 0.00001 0.00015 -0.00008 0.00007 1.80815 A67 1.80723 0.00000 -0.00015 0.00000 -0.00015 1.80707 A68 1.57880 0.00006 -0.00066 0.00132 0.00067 1.57947 D1 -3.09865 0.00002 -0.00190 -0.00092 -0.00283 -3.10148 D2 -1.00694 -0.00004 -0.00096 -0.00104 -0.00200 -1.00895 D3 1.08958 -0.00001 -0.00155 -0.00094 -0.00248 1.08710 D4 1.12795 0.00004 -0.00321 -0.00082 -0.00404 1.12392 D5 -3.06352 -0.00003 -0.00227 -0.00094 -0.00321 -3.06673 D6 -0.96700 0.00000 -0.00286 -0.00083 -0.00369 -0.97069 D7 -1.01894 0.00006 -0.00208 -0.00085 -0.00292 -1.02186 D8 1.07277 0.00000 -0.00113 -0.00097 -0.00209 1.07068 D9 -3.11389 0.00003 -0.00172 -0.00086 -0.00257 -3.11646 D10 1.13284 0.00002 0.00888 0.00282 0.01170 1.14453 D11 -3.05248 0.00003 0.00882 0.00306 0.01188 -3.04060 D12 -0.96534 0.00005 0.00911 0.00328 0.01239 -0.95295 D13 -3.08553 0.00001 0.00966 0.00246 0.01212 -3.07342 D14 -0.98767 0.00001 0.00959 0.00270 0.01230 -0.97537 D15 1.09947 0.00004 0.00989 0.00292 0.01281 1.11229 D16 -0.93989 0.00002 0.00868 0.00261 0.01129 -0.92860 D17 1.15798 0.00002 0.00862 0.00286 0.01147 1.16945 D18 -3.03807 0.00005 0.00891 0.00307 0.01198 -3.02608 D19 -2.98828 0.00000 0.00229 0.00066 0.00295 -2.98533 D20 -0.87497 0.00003 0.00203 0.00107 0.00309 -0.87189 D21 1.21204 0.00001 0.00178 0.00062 0.00240 1.21443 D22 1.22513 0.00002 0.00189 0.00105 0.00294 1.22807 D23 -2.94474 0.00004 0.00163 0.00146 0.00307 -2.94167 D24 -0.85773 0.00002 0.00138 0.00100 0.00238 -0.85535 D25 -0.88415 -0.00003 0.00217 0.00086 0.00302 -0.88113 D26 1.22916 0.00000 0.00191 0.00126 0.00315 1.23231 D27 -2.96702 -0.00002 0.00166 0.00081 0.00246 -2.96456 D28 0.96626 0.00000 0.00159 0.00012 0.00171 0.96797 D29 -1.02254 -0.00003 0.00227 -0.00030 0.00197 -1.02058 D30 3.11603 -0.00003 0.00283 -0.00031 0.00249 3.11853 D31 3.04600 0.00001 0.00133 -0.00002 0.00131 3.04731 D32 1.05719 -0.00002 0.00202 -0.00045 0.00157 1.05877 D33 -1.08741 -0.00002 0.00258 -0.00046 0.00210 -1.08532 D34 -1.13989 0.00002 0.00179 0.00023 0.00203 -1.13787 D35 -3.12870 0.00000 0.00248 -0.00019 0.00228 -3.12641 D36 1.00988 0.00000 0.00303 -0.00020 0.00281 1.01269 D37 0.46559 0.00000 0.00201 0.00278 0.00480 0.47039 D38 -1.62902 0.00004 0.00139 0.00278 0.00417 -1.62485 D39 2.55920 0.00002 0.00162 0.00270 0.00433 2.56353 D40 0.07784 -0.00001 -0.00184 -0.00287 -0.00471 0.07313 D41 -1.39248 -0.00004 -0.00032 -0.00235 -0.00266 -1.39514 D42 -0.21492 -0.00003 -0.00585 -0.00204 -0.00789 -0.22280 D43 1.90443 0.00002 -0.00647 -0.00166 -0.00813 1.89629 D44 -2.28757 0.00000 -0.00596 -0.00179 -0.00776 -2.29532 D45 -0.69886 0.00002 0.00721 0.00337 0.01059 -0.68827 D46 1.23117 -0.00003 -0.00236 -0.00059 -0.00294 1.22823 D47 -0.36634 -0.00004 -0.00356 -0.00236 -0.00592 -0.37226 D48 -3.08265 -0.00001 -0.00258 -0.00036 -0.00292 -3.08557 D49 1.60302 -0.00002 -0.00377 -0.00213 -0.00590 1.59712 D50 -0.95753 0.00004 -0.00289 -0.00031 -0.00318 -0.96071 D51 -2.55504 0.00003 -0.00409 -0.00208 -0.00616 -2.56120 D52 1.20481 0.00000 -0.00049 -0.00031 -0.00079 1.20402 D53 -0.84822 -0.00003 0.00007 -0.00094 -0.00085 -0.84906 D54 -2.95214 0.00002 0.00004 -0.00093 -0.00088 -2.95302 D55 -2.97153 -0.00003 0.00041 -0.00046 -0.00006 -2.97160 D56 1.25863 -0.00006 0.00097 -0.00110 -0.00012 1.25851 D57 -0.84529 -0.00001 0.00094 -0.00109 -0.00015 -0.84545 D58 -0.88680 0.00001 -0.00010 -0.00028 -0.00038 -0.88718 D59 -2.93983 -0.00002 0.00047 -0.00092 -0.00044 -2.94026 D60 1.23943 0.00003 0.00044 -0.00090 -0.00047 1.23896 D61 0.74220 -0.00001 0.00302 0.00146 0.00451 0.74671 D62 -2.64293 0.00007 0.00549 0.00391 0.00940 -2.63353 D63 -2.93693 -0.00006 -0.00306 -0.00223 -0.00525 -2.94218 D64 -0.03888 0.00002 -0.00059 0.00023 -0.00035 -0.03923 D65 -0.14750 0.00006 0.00341 0.00294 0.00635 -0.14114 D66 1.93954 0.00004 0.00642 0.00418 0.01063 1.95017 D67 -2.04418 0.00000 -0.00240 -0.00151 -0.00393 -2.04811 D68 0.04286 -0.00002 0.00062 -0.00027 0.00035 0.04321 D69 -1.54551 -0.00001 0.00373 0.00070 0.00447 -1.54104 D70 2.65857 0.00000 0.00437 -0.00006 0.00435 2.66292 D71 0.58265 0.00007 0.00395 0.00047 0.00445 0.58710 D72 1.05287 0.00000 -0.00019 -0.00080 -0.00102 1.05185 D73 3.13966 -0.00002 -0.00032 -0.00082 -0.00118 3.13848 D74 -1.04557 -0.00001 -0.00016 -0.00079 -0.00098 -1.04655 D75 -3.10889 0.00002 -0.00020 -0.00095 -0.00115 -3.11004 D76 -1.02210 0.00000 -0.00033 -0.00097 -0.00130 -1.02341 D77 1.07586 0.00002 -0.00018 -0.00094 -0.00111 1.07475 D78 -1.06502 -0.00001 -0.00029 -0.00112 -0.00138 -1.06640 D79 1.02177 -0.00003 -0.00042 -0.00115 -0.00153 1.02024 D80 3.11973 -0.00002 -0.00026 -0.00111 -0.00134 3.11840 D81 1.06016 0.00013 0.00645 0.00437 0.01080 1.07096 D82 -0.23592 0.00005 0.00565 0.00278 0.00841 -0.22752 D83 2.18297 0.00008 0.00558 0.00310 0.00865 2.19162 D84 -2.14304 0.00006 0.00545 0.00305 0.00848 -2.13456 D85 -3.08431 -0.00005 0.00291 -0.00020 0.00271 -3.08160 D86 -0.66542 -0.00002 0.00284 0.00012 0.00296 -0.66246 D87 1.29176 -0.00004 0.00271 0.00008 0.00278 1.29454 D88 0.06106 -0.00003 0.00099 -0.00034 0.00064 0.06170 D89 -2.36835 0.00000 0.00090 -0.00010 0.00079 -2.36756 D90 1.95738 -0.00003 0.00118 -0.00040 0.00077 1.95814 D91 3.01004 0.00002 0.00202 0.00128 0.00332 3.01336 D92 0.58062 0.00005 0.00192 0.00153 0.00347 0.58410 D93 -1.37683 0.00002 0.00221 0.00122 0.00345 -1.37338 D94 -0.05180 -0.00009 -0.00910 -0.00464 -0.01380 -0.06560 D95 -2.43776 -0.00013 -0.00884 -0.00512 -0.01400 -2.45176 D96 1.83154 -0.00005 -0.00924 -0.00443 -0.01370 1.81784 D97 1.09921 0.00003 0.00035 0.00168 0.00204 1.10125 D98 -2.78196 -0.00001 0.00054 0.00149 0.00205 -2.77991 D99 -0.77742 0.00001 0.00039 0.00143 0.00182 -0.77560 D100 -0.05945 0.00003 -0.00084 0.00042 -0.00042 -0.05988 D101 2.34256 0.00000 -0.00065 0.00024 -0.00042 2.34215 D102 -1.93608 0.00001 -0.00081 0.00018 -0.00064 -1.93673 D103 -0.55444 0.00004 -0.00327 -0.00125 -0.00451 -0.55895 D104 1.39612 -0.00003 -0.00298 -0.00156 -0.00453 1.39159 D105 -2.68289 0.00000 -0.00315 -0.00159 -0.00474 -2.68762 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.032380 0.001800 NO RMS Displacement 0.006206 0.001200 NO Predicted change in Energy=-4.006641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545511 0.274425 -0.026134 2 6 0 -0.626467 -1.472885 0.409268 3 1 0 0.343198 -1.793356 0.795195 4 1 0 -1.389681 -1.625441 1.174676 5 1 0 -0.878737 -2.057330 -0.477739 6 6 0 -2.166385 0.820061 -0.600115 7 1 0 -2.884522 0.769610 0.220188 8 1 0 -2.101211 1.847669 -0.962097 9 1 0 -2.499189 0.175116 -1.415580 10 6 0 0.630858 0.484157 -1.379951 11 1 0 0.817635 1.543569 -1.557011 12 1 0 1.564995 -0.017985 -1.140519 13 1 0 0.198649 0.040389 -2.279294 14 6 0 -0.084337 1.219125 1.449138 15 1 0 0.849725 0.789646 1.812990 16 1 0 -0.855911 0.999854 2.194688 17 6 0 0.055360 2.728523 1.222629 18 1 0 -0.929817 3.162828 1.027307 19 1 0 0.671765 2.920973 0.343351 20 6 0 0.697318 3.408000 2.430566 21 1 0 1.696572 3.004745 2.617116 22 1 0 0.797561 4.483742 2.262726 23 1 0 0.100564 3.262519 3.336595 24 7 0 3.033746 0.979139 0.724636 25 8 0 3.057630 3.226247 -0.273456 26 8 0 2.561256 -1.057476 2.011983 27 16 0 3.913399 2.091938 -0.005316 28 16 0 3.613527 -0.401072 1.265328 29 8 0 5.252833 2.293531 0.508212 30 8 0 4.971162 -0.392787 1.770241 31 9 0 4.162128 1.417365 -1.490354 32 9 0 3.721800 -1.294711 -0.121397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802559 0.000000 3 H 2.395851 1.091738 0.000000 4 H 2.400846 1.091613 1.781872 0.000000 5 H 2.398347 1.091786 1.784143 1.782713 0.000000 6 C 1.803997 2.940714 3.882633 3.119876 3.154741 7 H 2.403509 3.188000 4.161442 2.980246 3.535798 8 H 2.402359 3.883502 4.724433 4.139392 4.120445 9 H 2.399434 3.090803 4.103848 3.344015 2.913628 10 C 1.805728 2.934652 3.162448 3.880606 3.090635 11 H 2.410908 3.879520 4.110113 4.730431 4.124195 12 H 2.404494 3.053044 2.896846 4.083399 3.251158 13 H 2.384382 3.193616 3.582736 4.150625 2.967623 14 C 1.811509 2.936350 3.112148 3.141785 3.883180 15 H 2.365272 3.044441 2.822122 3.354852 4.042313 16 H 2.356830 3.058563 3.346411 2.866621 4.060636 17 C 2.818341 4.333390 4.551146 4.587749 5.164124 18 H 3.098435 4.686558 5.122324 4.812558 5.433031 19 H 2.936408 4.582110 4.747316 5.060686 5.278423 20 C 4.171245 5.446199 5.463876 5.591811 6.388429 21 H 4.412295 5.506384 5.307804 5.748409 6.467993 22 H 4.976050 6.398794 6.462356 6.579514 7.287369 23 H 4.544674 5.614433 5.663872 5.548592 6.618834 24 N 3.724427 4.416903 3.864034 5.152968 5.096408 25 O 4.664445 6.010035 5.805736 6.739032 6.591882 26 O 3.947136 3.592052 2.634744 4.078428 4.362565 27 S 4.815149 5.787074 5.336915 6.582852 6.356427 28 S 4.407014 4.456363 3.585322 5.151640 5.095283 29 O 6.163043 6.982968 6.394491 7.741157 7.582759 30 O 5.840018 5.861084 4.932582 6.506494 6.484245 31 F 5.060841 5.907008 5.487867 6.869034 6.205579 32 F 4.547659 4.384151 3.536063 5.283600 4.676912 6 7 8 9 10 6 C 0.000000 7 H 1.091404 0.000000 8 H 1.091447 1.781456 0.000000 9 H 1.091648 1.782594 1.778052 0.000000 10 C 2.923277 3.872961 3.081878 3.145469 0.000000 11 H 3.216129 4.178925 2.994338 3.590820 1.090225 12 H 3.862325 4.719113 4.117471 4.078056 1.087238 13 H 3.003484 4.035483 3.207901 2.835928 1.092040 14 C 2.948493 3.090860 3.205761 3.889482 3.009223 15 H 3.862760 4.059805 4.186710 4.692178 3.214980 16 H 3.092021 2.840233 3.497836 4.051493 3.905697 17 C 3.449749 3.672210 3.193702 4.472779 3.484508 18 H 3.109045 3.193714 2.656979 4.166180 3.925032 19 H 3.655004 4.158210 3.247395 4.548464 2.984881 20 C 4.907469 4.967539 4.666536 5.955001 4.803469 21 H 5.481409 5.632717 5.345348 6.471000 4.844135 22 H 5.513927 5.614666 5.074569 6.554598 5.412353 23 H 5.157746 4.983705 5.032729 6.234897 5.499665 24 N 5.368578 5.943421 5.474230 5.986681 3.232362 25 O 5.760796 6.448870 5.384083 6.441436 3.825260 26 O 5.718285 6.017081 6.246889 6.235028 4.196222 27 S 6.239810 6.929006 6.095132 6.839908 3.905080 28 S 6.195033 6.684868 6.532725 6.699594 4.083803 29 O 7.644887 8.283829 7.512826 8.263323 5.310521 30 O 7.618016 8.091081 7.905933 8.141137 5.434241 31 F 6.418674 7.280166 6.300288 6.776571 3.654166 32 F 6.274723 6.929761 6.669992 6.521964 3.781832 11 12 13 14 15 11 H 0.000000 12 H 1.780580 0.000000 13 H 1.778872 1.779639 0.000000 14 C 3.155273 3.310145 3.920549 0.000000 15 H 3.453452 3.144375 4.210946 1.090556 0.000000 16 H 4.143866 4.245043 4.695656 1.095104 1.760419 17 C 3.116340 3.925146 4.417019 1.532678 2.176875 18 H 3.514867 4.587061 4.685795 2.161194 3.068560 19 H 2.351573 3.411335 3.924267 2.165811 2.595007 20 C 4.403561 5.024230 5.811390 2.522966 2.694514 21 H 4.508979 4.824316 5.916587 2.779253 2.504083 22 H 4.820312 5.695312 6.382165 3.478131 3.721737 23 H 5.236063 5.740280 6.475334 2.787856 2.999619 24 N 3.230425 2.574935 4.235873 3.210130 2.447522 25 O 3.081639 3.674888 4.727245 4.107046 3.894243 26 O 4.747986 3.465739 5.020187 3.535374 2.526023 27 S 3.506026 3.354916 4.814477 4.342710 3.793191 28 S 4.423149 3.182977 4.941723 4.041414 3.058814 29 O 4.949603 4.654199 6.196096 5.524950 4.832336 30 O 5.663203 4.496107 6.274014 5.315961 4.287915 31 F 3.347537 2.987928 4.269385 5.168401 4.719970 32 F 4.307087 2.705632 4.341843 4.824171 4.041684 16 17 18 19 20 16 H 0.000000 17 C 2.182569 0.000000 18 H 2.459003 1.094233 0.000000 19 H 3.074401 1.090927 1.758225 0.000000 20 C 2.875295 1.527387 2.162593 2.143435 0.000000 21 H 3.273102 2.171282 3.074150 2.495446 1.093583 22 H 3.856951 2.171051 2.500981 2.478320 1.093362 23 H 2.708956 2.180836 2.530698 3.066339 1.094609 24 N 4.158234 3.489860 4.535409 3.081403 3.777361 25 O 5.134624 3.391110 4.194728 2.483142 3.593862 26 O 3.992871 4.608294 5.564902 4.709836 4.856949 27 S 5.364604 4.098482 5.066543 3.364083 4.243668 28 S 4.775163 4.738855 5.779275 4.532106 4.936708 29 O 6.467963 5.264345 6.265005 4.626774 5.068550 30 O 6.006195 5.848723 6.929351 5.612649 5.757409 31 F 6.239757 5.093619 5.942488 4.219709 5.598317 32 F 5.620028 5.606745 6.544212 5.224049 6.146177 21 22 23 24 25 21 H 0.000000 22 H 1.766704 0.000000 23 H 1.769559 1.769289 0.000000 24 N 3.077757 4.432661 4.543094 0.000000 25 O 3.202647 3.622351 4.666693 2.458913 0.000000 26 O 4.197082 5.820531 5.145090 2.455262 4.880564 27 S 3.553124 4.535767 5.203493 1.595287 1.445993 28 S 4.135413 5.725895 5.482058 1.591690 3.979237 29 O 4.195270 5.265433 5.956892 2.588206 2.509955 30 O 4.794097 6.437548 6.287882 2.594042 4.575556 31 F 5.046786 5.899880 6.572696 2.524177 2.443934 32 F 5.485099 6.901140 6.770480 2.521822 4.572013 26 27 28 29 30 26 O 0.000000 27 S 3.977008 0.000000 28 S 1.447631 2.814171 0.000000 29 O 4.553588 1.448597 3.243676 0.000000 30 O 2.511553 3.231923 1.448509 2.981336 0.000000 31 F 4.577553 1.649925 3.346858 2.439584 3.816106 32 F 2.440175 3.394050 1.653275 3.951702 2.439808 31 32 31 F 0.000000 32 F 3.069737 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.627616 -0.429848 -0.378369 2 6 0 -2.780054 -2.180082 0.024945 3 1 0 -1.812191 -2.558331 0.359698 4 1 0 -3.515354 -2.310583 0.821137 5 1 0 -3.101669 -2.730757 -0.861238 6 6 0 -4.241795 0.210752 -0.866696 7 1 0 -4.924359 0.178657 -0.015673 8 1 0 -4.139338 1.241565 -1.210476 9 1 0 -4.643723 -0.397818 -1.678972 10 6 0 -1.503345 -0.250155 -1.779932 11 1 0 -1.269683 0.802032 -1.943925 12 1 0 -0.586914 -0.804679 -1.593535 13 1 0 -1.997694 -0.650891 -2.667390 14 6 0 -2.052631 0.456599 1.093082 15 1 0 -1.126949 -0.028170 1.405213 16 1 0 -2.800631 0.260362 1.868478 17 6 0 -1.844689 1.961589 0.890924 18 1 0 -2.813612 2.450000 0.749543 19 1 0 -1.258843 2.141992 -0.011496 20 6 0 -1.115065 2.579995 2.081778 21 1 0 -0.130871 2.122063 2.214382 22 1 0 -0.966471 3.652705 1.931270 23 1 0 -1.677668 2.444881 3.010966 24 7 0 1.013366 0.073804 0.222412 25 8 0 1.109865 2.338634 -0.730210 26 8 0 0.493161 -1.964424 1.488636 27 16 0 1.916448 1.156294 -0.524315 28 16 0 1.543929 -1.346069 0.708149 29 8 0 3.286095 1.277510 -0.068459 30 8 0 2.921278 -1.418596 1.150672 31 9 0 2.063338 0.503462 -2.032455 32 9 0 1.543653 -2.212652 -0.699811 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5027587 0.2833787 0.2414221 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1851.1353751358 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1851.0639360766 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1851.0876175784 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000570 0.000228 -0.000344 Ang= 0.08 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17743872. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1786 611. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 5.83D-11 for 1185 1179. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62394362 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.86 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000021987 0.000023441 -0.000039190 2 6 -0.000036609 -0.000240198 -0.000180159 3 1 0.000111374 0.000279557 0.000066211 4 1 0.000039953 0.000017542 0.000047431 5 1 -0.000005740 0.000012376 0.000033697 6 6 -0.000067537 0.000076021 -0.000121970 7 1 0.000008876 0.000003099 0.000025776 8 1 -0.000021253 -0.000017055 0.000022970 9 1 0.000000377 -0.000031812 0.000028993 10 6 -0.000069309 0.000063091 0.000149781 11 1 0.000026531 -0.000033076 -0.000014419 12 1 -0.000012284 -0.000037765 -0.000251746 13 1 -0.000031583 -0.000016475 0.000020823 14 6 -0.000183528 -0.000215015 0.000496503 15 1 0.000011868 0.000210998 -0.000341321 16 1 0.000010724 0.000020750 -0.000064478 17 6 -0.000011927 0.000044143 -0.000065975 18 1 0.000019036 -0.000012442 0.000015884 19 1 0.000163986 -0.000034307 -0.000081325 20 6 0.000016709 0.000064241 0.000050081 21 1 -0.000000122 -0.000018578 -0.000009674 22 1 0.000004896 0.000003635 -0.000029254 23 1 0.000022151 0.000000668 -0.000005863 24 7 -0.000064697 0.000331339 0.000292894 25 8 -0.000180994 0.000197960 0.000168139 26 8 -0.000182687 -0.000136121 0.000074478 27 16 0.000171959 -0.000164861 0.000031018 28 16 0.000606525 -0.000402830 -0.000188831 29 8 -0.000105258 -0.000059190 -0.000134794 30 8 -0.000301636 0.000052044 -0.000111817 31 9 -0.000010178 -0.000069727 -0.000102317 32 9 0.000048385 0.000088545 0.000218454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606525 RMS 0.000146474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319688 RMS 0.000057000 Search for a local minimum. Step number 21 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -1.02D-05 DEPred=-4.01D-06 R= 2.55D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 8.9364D-01 2.0259D-01 Trust test= 2.55D+00 RLast= 6.75D-02 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00082 0.00205 0.00222 0.00320 0.00400 Eigenvalues --- 0.00513 0.00724 0.00874 0.01129 0.01380 Eigenvalues --- 0.01762 0.02168 0.02501 0.02988 0.03617 Eigenvalues --- 0.03755 0.04070 0.04170 0.04560 0.04817 Eigenvalues --- 0.04963 0.05234 0.05458 0.05487 0.05523 Eigenvalues --- 0.05618 0.06109 0.06136 0.06194 0.06367 Eigenvalues --- 0.06688 0.06900 0.07304 0.07436 0.08553 Eigenvalues --- 0.08686 0.09418 0.10251 0.10874 0.10953 Eigenvalues --- 0.11498 0.11653 0.12057 0.13036 0.13709 Eigenvalues --- 0.13906 0.14347 0.15740 0.15912 0.16009 Eigenvalues --- 0.16035 0.16072 0.16077 0.16406 0.16709 Eigenvalues --- 0.17703 0.18808 0.19489 0.20755 0.22104 Eigenvalues --- 0.24696 0.24903 0.25681 0.26026 0.29496 Eigenvalues --- 0.29787 0.30234 0.32784 0.33877 0.34123 Eigenvalues --- 0.34310 0.34386 0.34540 0.34614 0.34646 Eigenvalues --- 0.34671 0.34701 0.34705 0.34734 0.34756 Eigenvalues --- 0.35077 0.35889 0.36672 0.42621 0.46729 Eigenvalues --- 0.50253 0.81766 0.92401 1.00603 1.02876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.13042694D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.17891 -2.56861 0.29993 0.30676 -0.21698 Iteration 1 RMS(Cart)= 0.01315753 RMS(Int)= 0.00019187 Iteration 2 RMS(Cart)= 0.00017383 RMS(Int)= 0.00007877 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00007877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40634 0.00000 -0.00033 0.00004 -0.00028 3.40606 R2 3.40906 0.00009 -0.00040 0.00019 -0.00021 3.40885 R3 3.41233 0.00000 0.00014 -0.00006 0.00012 3.41245 R4 3.42326 0.00017 0.00052 0.00006 0.00061 3.42387 R5 2.06308 -0.00004 0.00019 0.00006 0.00018 2.06327 R6 2.06285 0.00000 0.00008 -0.00002 0.00006 2.06290 R7 2.06318 -0.00003 0.00005 -0.00001 0.00004 2.06322 R8 4.97894 -0.00013 -0.03618 -0.01305 -0.04931 4.92963 R9 2.06246 0.00001 0.00008 0.00005 0.00013 2.06258 R10 2.06254 -0.00003 -0.00008 -0.00002 -0.00009 2.06244 R11 2.06292 0.00000 -0.00004 0.00002 -0.00002 2.06290 R12 2.06023 -0.00003 0.00000 -0.00017 -0.00017 2.06005 R13 2.05458 0.00005 0.00010 -0.00004 0.00014 2.05472 R14 2.06366 0.00000 0.00002 0.00000 0.00002 2.06367 R15 5.11290 0.00011 -0.01844 -0.00264 -0.02100 5.09191 R16 2.06085 -0.00002 -0.00006 -0.00015 -0.00027 2.06059 R17 2.06945 -0.00006 0.00000 -0.00007 -0.00007 2.06938 R18 2.89634 0.00010 -0.00016 0.00030 0.00016 2.89651 R19 4.62515 0.00000 -0.00617 -0.00509 -0.01152 4.61363 R20 4.77349 0.00012 0.01760 0.00499 0.02253 4.79603 R21 2.06780 -0.00002 0.00014 -0.00003 0.00010 2.06790 R22 2.06155 0.00003 0.00030 0.00010 0.00049 2.06204 R23 2.88634 0.00003 -0.00036 0.00029 -0.00007 2.88628 R24 4.69246 -0.00011 0.02131 0.00141 0.02280 4.71526 R25 2.06657 0.00000 0.00003 0.00006 0.00009 2.06667 R26 2.06615 0.00001 -0.00005 0.00002 -0.00003 2.06612 R27 2.06851 -0.00002 0.00007 -0.00009 -0.00002 2.06849 R28 3.01466 -0.00005 -0.00103 -0.00024 -0.00134 3.01332 R29 3.00786 0.00018 -0.00142 0.00016 -0.00115 3.00671 R30 2.73253 0.00017 -0.00024 0.00007 -0.00013 2.73240 R31 2.73563 0.00011 0.00023 0.00002 0.00041 2.73603 R32 2.73745 -0.00015 0.00020 0.00000 0.00020 2.73765 R33 3.11791 0.00011 -0.00098 0.00019 -0.00079 3.11712 R34 2.73728 -0.00032 0.00017 -0.00016 0.00001 2.73729 R35 3.12424 -0.00017 0.00010 -0.00014 -0.00004 3.12420 A1 1.90677 0.00002 -0.00102 -0.00021 -0.00130 1.90547 A2 1.89963 -0.00003 -0.00030 -0.00049 -0.00075 1.89888 A3 1.89677 -0.00002 0.00136 0.00026 0.00167 1.89844 A4 1.88774 -0.00003 0.00176 0.00025 0.00206 1.88979 A5 1.90723 0.00003 -0.00005 0.00012 0.00014 1.90737 A6 1.96509 0.00004 -0.00178 0.00005 -0.00185 1.96324 A7 1.90714 -0.00010 0.00052 -0.00031 0.00027 1.90741 A8 1.91371 0.00002 0.00015 0.00000 0.00013 1.91384 A9 1.91032 0.00003 -0.00067 -0.00007 -0.00075 1.90957 A10 1.90932 -0.00002 0.00033 0.00006 0.00032 1.90965 A11 1.91270 0.00006 -0.00030 0.00018 -0.00009 1.91262 A12 1.91059 0.00000 -0.00003 0.00014 0.00012 1.91071 A13 2.54809 0.00018 0.00272 0.00171 0.00425 2.55234 A14 1.91567 -0.00003 -0.00077 -0.00015 -0.00092 1.91475 A15 1.91414 0.00004 0.00101 0.00033 0.00133 1.91548 A16 1.91017 -0.00003 -0.00017 -0.00003 -0.00020 1.90997 A17 1.90931 0.00000 0.00021 -0.00011 0.00009 1.90940 A18 1.91085 0.00002 -0.00068 -0.00008 -0.00076 1.91009 A19 1.90361 0.00002 0.00041 0.00005 0.00046 1.90407 A20 1.92435 0.00002 0.00058 0.00022 0.00079 1.92514 A21 1.91875 0.00012 -0.00183 -0.00001 -0.00184 1.91691 A22 1.88852 -0.00007 0.00069 -0.00004 0.00065 1.88917 A23 1.91492 -0.00006 0.00115 0.00011 0.00122 1.91614 A24 1.90597 0.00002 -0.00003 -0.00002 -0.00005 1.90592 A25 1.91105 -0.00002 -0.00057 -0.00025 -0.00079 1.91026 A26 2.97280 -0.00017 0.00605 0.00061 0.00660 2.97940 A27 1.85916 -0.00001 0.00086 -0.00029 0.00043 1.85960 A28 1.84487 0.00000 0.00013 0.00018 0.00034 1.84521 A29 2.00031 -0.00001 -0.00136 0.00051 -0.00080 1.99951 A30 1.87283 0.00004 0.00015 0.00047 0.00075 1.87358 A31 1.93807 -0.00004 0.00029 -0.00074 -0.00055 1.93753 A32 1.94123 0.00002 0.00004 -0.00008 -0.00003 1.94120 A33 2.19622 0.00003 0.01062 0.00326 0.01418 2.21040 A34 2.67830 -0.00003 -0.01399 -0.00338 -0.01730 2.66100 A35 1.03216 0.00000 -0.00201 -0.00020 -0.00210 1.03005 A36 1.91261 -0.00003 0.00014 -0.00003 0.00014 1.91274 A37 1.92234 0.00003 0.00070 0.00026 0.00088 1.92322 A38 1.93857 0.00007 0.00005 -0.00051 -0.00045 1.93812 A39 1.87007 0.00002 -0.00019 0.00026 0.00009 1.87016 A40 1.92091 -0.00001 -0.00025 0.00049 0.00022 1.92114 A41 1.89807 -0.00009 -0.00046 -0.00044 -0.00086 1.89720 A42 2.44151 0.00000 -0.01878 -0.00523 -0.02400 2.41751 A43 1.93361 -0.00002 -0.00053 0.00007 -0.00045 1.93316 A44 1.93352 -0.00004 -0.00069 0.00030 -0.00039 1.93313 A45 1.94587 0.00002 0.00068 -0.00030 0.00037 1.94624 A46 1.88096 0.00002 0.00025 -0.00007 0.00018 1.88114 A47 1.88383 0.00000 -0.00004 0.00001 -0.00003 1.88380 A48 1.88369 0.00002 0.00035 0.00000 0.00035 1.88404 A49 2.41813 0.00005 -0.00706 -0.00139 -0.00873 2.40940 A50 1.67785 0.00007 0.00595 0.00218 0.00808 1.68593 A51 2.16452 -0.00011 0.00262 -0.00016 0.00272 2.16725 A52 2.01101 -0.00001 0.00602 0.00130 0.00714 2.01815 A53 1.15649 -0.00003 0.00644 0.00158 0.00801 1.16451 A54 2.09483 0.00000 0.00621 0.00149 0.00774 2.10257 A55 1.69140 0.00005 -0.00338 -0.00154 -0.00508 1.68633 A56 1.88148 -0.00004 0.00001 -0.00025 -0.00052 1.88096 A57 2.03166 0.00001 0.00021 -0.00056 -0.00024 2.03142 A58 1.78214 -0.00001 0.00050 -0.00058 -0.00003 1.78210 A59 2.09878 0.00003 0.00015 0.00049 0.00073 2.09951 A60 1.81629 0.00003 -0.00036 0.00075 0.00046 1.81675 A61 1.80964 -0.00003 -0.00057 0.00019 -0.00040 1.80924 A62 1.87929 -0.00011 -0.00060 -0.00046 -0.00096 1.87833 A63 2.04300 -0.00001 0.00037 -0.00034 -0.00001 2.04299 A64 1.77995 0.00006 0.00057 0.00010 0.00058 1.78053 A65 2.09913 0.00006 -0.00010 0.00042 0.00027 2.09941 A66 1.80815 0.00002 0.00003 0.00059 0.00060 1.80875 A67 1.80707 0.00000 -0.00011 -0.00018 -0.00020 1.80687 A68 1.57947 0.00009 0.00224 0.00091 0.00300 1.58247 D1 -3.10148 0.00002 -0.00492 -0.00156 -0.00641 -3.10790 D2 -1.00895 -0.00005 -0.00411 -0.00168 -0.00577 -1.01472 D3 1.08710 -0.00001 -0.00446 -0.00155 -0.00601 1.08109 D4 1.12392 0.00007 -0.00629 -0.00146 -0.00771 1.11621 D5 -3.06673 0.00000 -0.00548 -0.00157 -0.00707 -3.07381 D6 -0.97069 0.00003 -0.00583 -0.00145 -0.00731 -0.97800 D7 -1.02186 0.00005 -0.00477 -0.00138 -0.00602 -1.02787 D8 1.07068 -0.00002 -0.00396 -0.00150 -0.00538 1.06530 D9 -3.11646 0.00002 -0.00431 -0.00137 -0.00562 -3.12208 D10 1.14453 0.00002 0.01866 0.00207 0.02074 1.16527 D11 -3.04060 0.00001 0.01906 0.00204 0.02111 -3.01949 D12 -0.95295 0.00004 0.02007 0.00229 0.02236 -0.93058 D13 -3.07342 -0.00003 0.01874 0.00151 0.02028 -3.05313 D14 -0.97537 -0.00003 0.01914 0.00148 0.02065 -0.95471 D15 1.11229 -0.00001 0.02015 0.00173 0.02191 1.13420 D16 -0.92860 0.00001 0.01763 0.00181 0.01940 -0.90920 D17 1.16945 0.00001 0.01803 0.00178 0.01977 1.18922 D18 -3.02608 0.00004 0.01904 0.00202 0.02103 -3.00506 D19 -2.98533 0.00000 0.00436 0.00074 0.00508 -2.98025 D20 -0.87189 0.00001 0.00498 0.00101 0.00592 -0.86597 D21 1.21443 0.00001 0.00364 0.00067 0.00428 1.21871 D22 1.22807 0.00001 0.00474 0.00113 0.00589 1.23396 D23 -2.94167 0.00002 0.00536 0.00139 0.00673 -2.93494 D24 -0.85535 0.00002 0.00402 0.00105 0.00509 -0.85026 D25 -0.88113 -0.00003 0.00473 0.00077 0.00548 -0.87565 D26 1.23231 -0.00002 0.00534 0.00104 0.00632 1.23863 D27 -2.96456 -0.00002 0.00400 0.00070 0.00468 -2.95987 D28 0.96797 0.00001 0.00318 0.00038 0.00372 0.97169 D29 -1.02058 -0.00003 0.00258 -0.00010 0.00253 -1.01804 D30 3.11853 -0.00005 0.00330 -0.00046 0.00282 3.12135 D31 3.04731 0.00003 0.00273 0.00035 0.00321 3.05052 D32 1.05877 -0.00001 0.00213 -0.00013 0.00202 1.06079 D33 -1.08532 -0.00003 0.00285 -0.00048 0.00231 -1.08300 D34 -1.13787 0.00004 0.00377 0.00078 0.00471 -1.13316 D35 -3.12641 0.00000 0.00316 0.00030 0.00352 -3.12290 D36 1.01269 -0.00002 0.00388 -0.00005 0.00381 1.01650 D37 0.47039 0.00000 0.00838 0.00417 0.01254 0.48293 D38 -1.62485 0.00005 0.00769 0.00432 0.01202 -1.61282 D39 2.56353 0.00002 0.00770 0.00400 0.01173 2.57526 D40 0.07313 0.00000 -0.00847 -0.00434 -0.01296 0.06018 D41 -1.39514 -0.00004 -0.00508 -0.00265 -0.00776 -1.40290 D42 -0.22280 -0.00002 -0.01317 -0.00345 -0.01662 -0.23943 D43 1.89629 0.00004 -0.01289 -0.00312 -0.01603 1.88026 D44 -2.29532 0.00001 -0.01257 -0.00324 -0.01583 -2.31116 D45 -0.68827 0.00005 0.01841 0.00656 0.02496 -0.66332 D46 1.22823 -0.00001 -0.00509 -0.00054 -0.00580 1.22243 D47 -0.37226 -0.00004 -0.01130 -0.00401 -0.01517 -0.38743 D48 -3.08557 0.00000 -0.00448 -0.00026 -0.00487 -3.09044 D49 1.59712 -0.00002 -0.01069 -0.00373 -0.01424 1.58288 D50 -0.96071 0.00003 -0.00417 -0.00050 -0.00475 -0.96546 D51 -2.56120 0.00001 -0.01037 -0.00397 -0.01413 -2.57533 D52 1.20402 0.00001 -0.00154 0.00044 -0.00100 1.20301 D53 -0.84906 -0.00001 -0.00181 -0.00001 -0.00172 -0.85078 D54 -2.95302 0.00003 -0.00173 0.00070 -0.00093 -2.95395 D55 -2.97160 -0.00003 -0.00117 -0.00014 -0.00142 -2.97302 D56 1.25851 -0.00006 -0.00144 -0.00059 -0.00214 1.25637 D57 -0.84545 -0.00002 -0.00136 0.00012 -0.00135 -0.84679 D58 -0.88718 0.00001 -0.00077 -0.00009 -0.00086 -0.88804 D59 -2.94026 -0.00002 -0.00103 -0.00055 -0.00158 -2.94184 D60 1.23896 0.00002 -0.00096 0.00016 -0.00079 1.23818 D61 0.74671 0.00001 0.00830 0.00056 0.00883 0.75554 D62 -2.63353 0.00006 0.01724 0.00399 0.02122 -2.61231 D63 -2.94218 -0.00002 -0.00936 -0.00357 -0.01291 -2.95509 D64 -0.03923 0.00003 -0.00042 -0.00014 -0.00052 -0.03976 D65 -0.14114 0.00004 0.01212 0.00470 0.01669 -0.12446 D66 1.95017 0.00002 0.01973 0.00683 0.02646 1.97662 D67 -2.04811 -0.00001 -0.00722 -0.00198 -0.00929 -2.05739 D68 0.04321 -0.00003 0.00040 0.00014 0.00048 0.04369 D69 -1.54104 -0.00001 0.00528 -0.00017 0.00515 -1.53589 D70 2.66292 -0.00001 0.00484 -0.00043 0.00444 2.66736 D71 0.58710 0.00004 0.00548 -0.00092 0.00459 0.59169 D72 1.05185 0.00001 -0.00312 0.00060 -0.00255 1.04929 D73 3.13848 0.00000 -0.00360 0.00075 -0.00288 3.13560 D74 -1.04655 0.00001 -0.00317 0.00075 -0.00245 -1.04900 D75 -3.11004 0.00001 -0.00309 0.00056 -0.00253 -3.11257 D76 -1.02341 0.00000 -0.00356 0.00071 -0.00286 -1.02627 D77 1.07475 0.00001 -0.00313 0.00070 -0.00243 1.07232 D78 -1.06640 -0.00002 -0.00372 0.00089 -0.00280 -1.06919 D79 1.02024 -0.00003 -0.00420 0.00104 -0.00313 1.01711 D80 3.11840 -0.00002 -0.00376 0.00103 -0.00270 3.11569 D81 1.07096 0.00010 0.02149 0.00828 0.02974 1.10070 D82 -0.22752 0.00007 0.01382 0.00653 0.02039 -0.20713 D83 2.19162 0.00009 0.01429 0.00641 0.02068 2.21230 D84 -2.13456 0.00006 0.01401 0.00603 0.02007 -2.11449 D85 -3.08160 -0.00001 0.00329 0.00226 0.00560 -3.07600 D86 -0.66246 0.00000 0.00376 0.00214 0.00589 -0.65657 D87 1.29454 -0.00003 0.00348 0.00176 0.00528 1.29982 D88 0.06170 -0.00005 0.00080 0.00028 0.00101 0.06271 D89 -2.36756 -0.00001 0.00126 0.00051 0.00170 -2.36586 D90 1.95814 -0.00004 0.00087 0.00081 0.00158 1.95972 D91 3.01336 0.00002 0.00597 0.00270 0.00867 3.02203 D92 0.58410 0.00006 0.00644 0.00294 0.00936 0.59346 D93 -1.37338 0.00003 0.00604 0.00324 0.00925 -1.36414 D94 -0.06560 -0.00009 -0.02415 -0.00881 -0.03297 -0.09857 D95 -2.45176 -0.00010 -0.02466 -0.00816 -0.03276 -2.48452 D96 1.81784 -0.00010 -0.02374 -0.00924 -0.03300 1.78484 D97 1.10125 0.00003 0.00440 0.00066 0.00497 1.10622 D98 -2.77991 -0.00004 0.00413 0.00003 0.00409 -2.77582 D99 -0.77560 0.00000 0.00396 0.00047 0.00443 -0.77117 D100 -0.05988 0.00005 -0.00042 -0.00011 -0.00045 -0.06033 D101 2.34215 -0.00003 -0.00068 -0.00075 -0.00133 2.34082 D102 -1.93673 0.00001 -0.00085 -0.00031 -0.00099 -1.93772 D103 -0.55895 0.00005 -0.00771 -0.00214 -0.00990 -0.56885 D104 1.39159 -0.00004 -0.00815 -0.00240 -0.01054 1.38105 D105 -2.68762 0.00004 -0.00831 -0.00173 -0.01005 -2.69767 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.078645 0.001800 NO RMS Displacement 0.013134 0.001200 NO Predicted change in Energy=-1.101555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.543877 0.275073 -0.024983 2 6 0 -0.619311 -1.472188 0.410984 3 1 0 0.353680 -1.791760 0.789485 4 1 0 -1.376851 -1.625919 1.181817 5 1 0 -0.877338 -2.056312 -0.474606 6 6 0 -2.167864 0.813836 -0.596297 7 1 0 -2.878792 0.780756 0.231227 8 1 0 -2.104394 1.833905 -0.979155 9 1 0 -2.509399 0.153101 -1.395332 10 6 0 0.631784 0.486666 -1.379207 11 1 0 0.820239 1.545986 -1.554469 12 1 0 1.564493 -0.018521 -1.140281 13 1 0 0.199299 0.045048 -2.279486 14 6 0 -0.082508 1.224124 1.447829 15 1 0 0.855494 0.801069 1.808637 16 1 0 -0.850225 1.002044 2.196471 17 6 0 0.047977 2.733919 1.217915 18 1 0 -0.940163 3.162359 1.024307 19 1 0 0.661589 2.929114 0.336970 20 6 0 0.689356 3.418850 2.423033 21 1 0 1.690291 3.019270 2.608763 22 1 0 0.785702 4.494372 2.251651 23 1 0 0.094810 3.273840 3.330575 24 7 0 3.040967 0.974494 0.734301 25 8 0 3.071865 3.234233 -0.231839 26 8 0 2.554460 -1.075291 1.992932 27 16 0 3.921469 2.089620 0.010498 28 16 0 3.612349 -0.415456 1.256896 29 8 0 5.268333 2.272353 0.511803 30 8 0 4.968942 -0.421066 1.764648 31 9 0 4.148372 1.433856 -1.485954 32 9 0 3.719160 -1.291243 -0.141262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802409 0.000000 3 H 2.395990 1.091834 0.000000 4 H 2.400829 1.091642 1.782179 0.000000 5 H 2.397647 1.091809 1.784186 1.782831 0.000000 6 C 1.803884 2.939139 3.881715 3.120864 3.149288 7 H 2.402745 3.195829 4.168736 2.991910 3.543017 8 H 2.403251 3.881780 4.723946 4.143610 4.110234 9 H 2.399169 3.078437 4.093059 3.330056 2.897044 10 C 1.805789 2.933791 3.157815 3.880267 3.092327 11 H 2.411506 3.878748 4.105161 4.730269 4.126066 12 H 2.403188 3.047715 2.886943 4.077667 3.249346 13 H 2.384954 3.195427 3.579983 4.154154 2.971944 14 C 1.811832 2.938248 3.117568 3.141469 3.884426 15 H 2.365813 3.048964 2.830769 3.356566 4.047287 16 H 2.357370 3.059920 3.351767 2.865841 4.060656 17 C 2.817980 4.334483 4.556180 4.586896 5.164024 18 H 3.097494 4.685951 5.125667 4.810728 5.430028 19 H 2.937362 4.584501 4.752498 5.061356 5.280286 20 C 4.170969 5.448229 5.470980 5.591021 6.389698 21 H 4.411207 5.507966 5.314350 5.746417 6.470040 22 H 4.975271 6.400153 6.468387 6.578688 7.287636 23 H 4.545360 5.617719 5.673135 5.548926 6.620800 24 N 3.730524 4.414569 3.857035 5.145826 5.099054 25 O 4.676859 6.015680 5.804502 6.738737 6.606437 26 O 3.936389 3.568320 2.608648 4.051704 4.339169 27 S 4.820079 5.784942 5.329264 6.576428 6.360238 28 S 4.403892 4.442882 3.568139 5.134489 5.084073 29 O 6.169202 6.978260 6.383412 7.733299 7.581532 30 O 5.837685 5.845154 4.912269 6.485402 6.470493 31 F 5.049200 5.896971 5.475574 6.856188 6.201763 32 F 4.543165 4.377219 3.527501 5.275592 4.671642 6 7 8 9 10 6 C 0.000000 7 H 1.091471 0.000000 8 H 1.091399 1.781528 0.000000 9 H 1.091638 1.782161 1.778296 0.000000 10 C 2.925410 3.873517 3.075999 3.158886 0.000000 11 H 3.222251 4.178172 2.994556 3.612748 1.090134 12 H 3.862541 4.718332 4.113171 4.085474 1.087311 13 H 3.004600 4.039751 3.193411 2.851395 1.092049 14 C 2.948813 3.081542 3.217159 3.888503 3.007689 15 H 3.863232 4.053828 4.195173 4.691246 3.211113 16 H 3.093727 2.833061 3.514191 4.046556 3.904797 17 C 3.447904 3.654364 3.204660 4.475473 3.483680 18 H 3.106311 3.171638 2.670971 4.168068 3.925204 19 H 3.653929 4.142575 3.253050 4.556565 2.985248 20 C 4.905727 4.949265 4.678886 5.956262 4.801880 21 H 5.479207 5.616061 5.355174 6.471870 4.841325 22 H 5.511870 5.594781 5.086143 6.557805 5.410040 23 H 5.156708 4.966259 5.048137 6.233387 5.498976 24 N 5.378497 5.944255 5.490835 6.001382 3.241767 25 O 5.783245 6.453239 5.414154 6.480556 3.849620 26 O 5.707298 6.005725 6.245130 6.215461 4.184222 27 S 6.251065 6.928593 6.111942 6.861671 3.914431 28 S 6.193250 6.679658 6.537638 6.695773 4.080028 29 O 7.658472 8.287293 7.534740 8.283811 5.316219 30 O 7.617942 8.085955 7.914887 8.138841 5.433115 31 F 6.408647 7.263352 6.286014 6.780447 3.643481 32 F 6.268610 6.925669 6.662012 6.515656 3.771652 11 12 13 14 15 11 H 0.000000 12 H 1.781333 0.000000 13 H 1.778773 1.779208 0.000000 14 C 3.151561 3.309847 3.919504 0.000000 15 H 3.444797 3.141739 4.208908 1.090415 0.000000 16 H 4.141965 4.243386 4.695906 1.095068 1.760762 17 C 3.113469 3.928974 4.414152 1.532765 2.176452 18 H 3.515929 4.590940 4.683060 2.161411 3.068427 19 H 2.348564 3.418488 3.921402 2.166721 2.594606 20 C 4.398326 5.027782 5.808303 2.522622 2.694042 21 H 4.501117 4.826938 5.913039 2.777253 2.501501 22 H 4.814636 5.698940 6.377425 3.477706 3.720433 23 H 5.232149 5.743533 6.473701 2.788819 3.001589 24 N 3.239861 2.584591 4.245216 3.213648 2.441428 25 O 3.109557 3.698358 4.755565 4.100231 3.872484 26 O 4.739480 3.451640 5.005546 3.540910 2.537947 27 S 3.516004 3.365099 4.824816 4.341294 3.780724 28 S 4.421188 3.177692 4.936291 4.046807 3.063430 29 O 4.958087 4.657888 6.200588 5.532308 4.829038 30 O 5.665471 4.493431 6.270707 5.322045 4.291387 31 F 3.330726 2.984179 4.260711 5.152806 4.700830 32 F 4.295435 2.694522 4.329791 4.827521 4.047278 16 17 18 19 20 16 H 0.000000 17 C 2.182597 0.000000 18 H 2.459475 1.094288 0.000000 19 H 3.075212 1.091186 1.758535 0.000000 20 C 2.874473 1.527352 2.162765 2.142959 0.000000 21 H 3.270078 2.170962 3.074128 2.495476 1.093632 22 H 3.856897 2.170724 2.501848 2.476175 1.093344 23 H 2.709307 2.181064 2.530310 3.066227 1.094599 24 N 4.156932 3.505346 4.551950 3.104811 3.789033 25 O 5.124661 3.390575 4.204692 2.495209 3.571943 26 O 3.993574 4.625277 5.577481 4.728682 4.884763 27 S 5.360072 4.108153 5.080752 3.382034 4.246615 28 S 4.775634 4.756556 5.794844 4.554053 4.960410 29 O 6.472136 5.288077 6.292868 4.656607 5.092572 30 O 6.006198 5.871008 6.950292 5.640502 5.787338 31 F 6.223560 5.080779 5.931468 4.209097 5.584369 32 F 5.621694 5.614879 6.549993 5.233436 6.159570 21 22 23 24 25 21 H 0.000000 22 H 1.766843 0.000000 23 H 1.769571 1.769493 0.000000 24 N 3.085295 4.447259 4.550547 0.000000 25 O 3.166066 3.603084 4.642760 2.457805 0.000000 26 O 4.229830 5.849494 5.172438 2.454070 4.877429 27 S 3.548716 4.542977 5.202751 1.594578 1.445924 28 S 4.161633 5.752032 5.503102 1.591082 3.978528 29 O 4.213966 5.297020 5.976102 2.587490 2.510516 30 O 4.826799 6.472882 6.313607 2.593509 4.576688 31 F 5.032137 5.885915 6.558648 2.523270 2.443978 32 F 5.500860 6.914083 6.784508 2.521927 4.572432 26 27 28 29 30 26 O 0.000000 27 S 3.976860 0.000000 28 S 1.447847 2.815043 0.000000 29 O 4.556926 1.448703 3.243727 0.000000 30 O 2.511940 3.236941 1.448512 2.985593 0.000000 31 F 4.575918 1.649509 3.351194 2.438939 3.831512 32 F 2.440890 3.390309 1.653256 3.940260 2.439601 31 32 31 F 0.000000 32 F 3.068972 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.625698 -0.435655 -0.375128 2 6 0 -2.768206 -2.183639 0.040708 3 1 0 -1.796355 -2.556275 0.370479 4 1 0 -3.497300 -2.311955 0.842980 5 1 0 -3.094144 -2.740702 -0.839913 6 6 0 -4.244820 0.190735 -0.865104 7 1 0 -4.918891 0.179754 -0.006724 8 1 0 -4.147959 1.212254 -1.236947 9 1 0 -4.654020 -0.440083 -1.656494 10 6 0 -1.502566 -0.261034 -1.778324 11 1 0 -1.269791 0.790363 -1.947947 12 1 0 -0.586343 -0.814914 -1.588596 13 1 0 -1.996158 -0.667009 -2.663831 14 6 0 -2.052570 0.466842 1.087664 15 1 0 -1.121554 -0.007153 1.399981 16 1 0 -2.796200 0.271108 1.867328 17 6 0 -1.857723 1.971801 0.872023 18 1 0 -2.831041 2.451051 0.729062 19 1 0 -1.275091 2.150273 -0.033170 20 6 0 -1.130033 2.605838 2.055775 21 1 0 -0.142868 2.154905 2.190667 22 1 0 -0.988185 3.677866 1.894415 23 1 0 -1.689966 2.476142 2.987333 24 7 0 1.019731 0.075583 0.230099 25 8 0 1.119580 2.345726 -0.706536 26 8 0 0.488752 -1.967080 1.482316 27 16 0 1.921311 1.157280 -0.518077 28 16 0 1.544189 -1.348572 0.707873 29 8 0 3.296602 1.266085 -0.075950 30 8 0 2.920130 -1.428438 1.153513 31 9 0 2.048419 0.514343 -2.031799 32 9 0 1.544941 -2.206877 -0.705127 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5024985 0.2836988 0.2408531 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1850.8704890340 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1850.7990827997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1850.8227262867 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001331 0.000215 -0.000457 Ang= 0.16 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17743872. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 2012 809. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-12 for 1206 1153. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04234 SCF Done: E(RB3LYP) = -1931.62396039 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000213330 0.000072303 0.000066788 2 6 -0.000004316 -0.000192724 -0.000146432 3 1 0.000057183 0.000323585 0.000078514 4 1 0.000035597 0.000017597 0.000021718 5 1 -0.000001362 0.000007297 0.000038554 6 6 -0.000102901 0.000062172 -0.000164987 7 1 0.000002140 -0.000048748 0.000012436 8 1 -0.000017702 0.000024862 0.000096336 9 1 0.000004852 -0.000013625 -0.000014656 10 6 -0.000189893 -0.000118772 0.000156217 11 1 0.000012347 -0.000040562 0.000007340 12 1 0.000031960 0.000084709 -0.000334424 13 1 -0.000047214 -0.000016933 0.000021228 14 6 -0.000249549 -0.000224049 0.000324991 15 1 0.000077554 0.000090854 -0.000297652 16 1 0.000028737 0.000007851 -0.000050271 17 6 0.000019039 0.000191721 -0.000069908 18 1 0.000043828 -0.000019872 0.000027183 19 1 0.000113404 -0.000105034 -0.000066681 20 6 0.000034797 0.000029021 0.000039304 21 1 -0.000034785 -0.000004780 -0.000008467 22 1 0.000004487 0.000010292 0.000019785 23 1 -0.000006304 -0.000012724 -0.000020602 24 7 -0.000476303 0.000312973 0.000272052 25 8 -0.000040369 0.000289125 0.000073301 26 8 0.000072207 -0.000105404 -0.000014419 27 16 0.000342426 -0.000078850 0.000236155 28 16 0.000532577 -0.000548266 -0.000001458 29 8 -0.000115888 0.000007128 -0.000202409 30 8 -0.000357472 0.000078049 -0.000102948 31 9 -0.000035804 -0.000086693 -0.000225391 32 9 0.000053396 0.000007496 0.000228802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548266 RMS 0.000160495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370382 RMS 0.000073239 Search for a local minimum. Step number 22 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -1.68D-05 DEPred=-1.10D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.9364D-01 4.3492D-01 Trust test= 1.52D+00 RLast= 1.45D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00068 0.00186 0.00216 0.00309 0.00395 Eigenvalues --- 0.00518 0.00703 0.00860 0.01163 0.01395 Eigenvalues --- 0.01725 0.02169 0.02493 0.03000 0.03588 Eigenvalues --- 0.03618 0.04052 0.04167 0.04556 0.04809 Eigenvalues --- 0.04964 0.05198 0.05462 0.05485 0.05514 Eigenvalues --- 0.05619 0.06115 0.06123 0.06212 0.06324 Eigenvalues --- 0.06687 0.06944 0.07316 0.07504 0.08597 Eigenvalues --- 0.08747 0.09392 0.10339 0.10859 0.10973 Eigenvalues --- 0.11495 0.11775 0.12055 0.13170 0.13743 Eigenvalues --- 0.13875 0.14288 0.15613 0.15909 0.15996 Eigenvalues --- 0.16031 0.16070 0.16073 0.16472 0.16601 Eigenvalues --- 0.17787 0.18745 0.19775 0.21003 0.22156 Eigenvalues --- 0.24704 0.24880 0.25285 0.25990 0.29494 Eigenvalues --- 0.29834 0.30131 0.32730 0.33953 0.34107 Eigenvalues --- 0.34333 0.34387 0.34546 0.34624 0.34646 Eigenvalues --- 0.34674 0.34704 0.34708 0.34728 0.34755 Eigenvalues --- 0.35015 0.35996 0.36630 0.42836 0.46664 Eigenvalues --- 0.51467 0.81559 0.92437 1.00628 1.03053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.55974172D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66138 -0.27385 -1.00581 0.81403 -0.19575 Iteration 1 RMS(Cart)= 0.01002504 RMS(Int)= 0.00008912 Iteration 2 RMS(Cart)= 0.00009287 RMS(Int)= 0.00004086 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40606 -0.00005 -0.00004 -0.00032 -0.00033 3.40573 R2 3.40885 0.00013 0.00000 0.00018 0.00018 3.40903 R3 3.41245 -0.00007 0.00014 -0.00029 -0.00014 3.41231 R4 3.42387 0.00010 0.00099 -0.00037 0.00061 3.42447 R5 2.06327 -0.00008 0.00015 0.00009 0.00028 2.06355 R6 2.06290 -0.00001 0.00005 -0.00001 0.00005 2.06295 R7 2.06322 -0.00003 -0.00006 -0.00002 -0.00008 2.06314 R8 4.92963 -0.00013 -0.02916 -0.01040 -0.03952 4.89011 R9 2.06258 0.00000 0.00007 0.00001 0.00008 2.06266 R10 2.06244 -0.00001 -0.00013 0.00004 -0.00009 2.06235 R11 2.06290 0.00002 0.00001 0.00008 0.00008 2.06298 R12 2.06005 -0.00004 -0.00010 -0.00003 -0.00014 2.05992 R13 2.05472 0.00005 0.00013 0.00001 0.00012 2.05484 R14 2.06367 0.00001 0.00007 0.00000 0.00007 2.06374 R15 5.09191 0.00014 -0.00491 0.00159 -0.00334 5.08857 R16 2.06059 0.00000 -0.00024 0.00013 -0.00012 2.06047 R17 2.06938 -0.00006 -0.00018 -0.00002 -0.00020 2.06918 R18 2.89651 0.00020 0.00018 0.00026 0.00040 2.89691 R19 4.61363 -0.00015 -0.00560 -0.00526 -0.01085 4.60278 R20 4.79603 0.00012 0.01229 0.00594 0.01819 4.81421 R21 2.06790 -0.00005 0.00006 -0.00008 -0.00002 2.06788 R22 2.06204 0.00007 0.00025 0.00004 0.00024 2.06228 R23 2.88628 0.00002 -0.00008 0.00000 -0.00007 2.88621 R24 4.71526 -0.00001 0.00287 0.00316 0.00599 4.72125 R25 2.06667 -0.00004 0.00006 -0.00007 -0.00001 2.06666 R26 2.06612 0.00001 -0.00001 0.00000 -0.00001 2.06611 R27 2.06849 -0.00001 -0.00005 0.00003 -0.00002 2.06847 R28 3.01332 0.00019 -0.00081 0.00015 -0.00061 3.01270 R29 3.00671 0.00035 -0.00022 0.00019 0.00002 3.00673 R30 2.73240 0.00017 0.00004 -0.00003 0.00002 2.73242 R31 2.73603 -0.00009 0.00038 -0.00023 0.00019 2.73622 R32 2.73765 -0.00017 -0.00003 0.00010 0.00008 2.73773 R33 3.11712 0.00023 -0.00023 0.00020 -0.00003 3.11709 R34 2.73729 -0.00037 -0.00026 -0.00001 -0.00027 2.73702 R35 3.12420 -0.00013 -0.00053 -0.00030 -0.00085 3.12336 A1 1.90547 0.00004 -0.00072 -0.00026 -0.00099 1.90448 A2 1.89888 -0.00006 -0.00097 -0.00034 -0.00129 1.89759 A3 1.89844 -0.00004 0.00079 0.00007 0.00085 1.89929 A4 1.88979 -0.00007 0.00095 0.00035 0.00129 1.89108 A5 1.90737 0.00000 0.00045 0.00029 0.00077 1.90814 A6 1.96324 0.00012 -0.00053 -0.00012 -0.00068 1.96256 A7 1.90741 -0.00009 -0.00047 -0.00024 -0.00065 1.90677 A8 1.91384 0.00002 0.00009 0.00008 0.00018 1.91402 A9 1.90957 0.00003 0.00001 -0.00010 -0.00013 1.90944 A10 1.90965 -0.00002 -0.00020 0.00021 -0.00007 1.90958 A11 1.91262 0.00006 0.00025 0.00009 0.00038 1.91300 A12 1.91071 0.00000 0.00030 -0.00003 0.00028 1.91100 A13 2.55234 0.00019 0.00383 0.00175 0.00546 2.55780 A14 1.91475 -0.00004 -0.00075 -0.00048 -0.00123 1.91352 A15 1.91548 0.00001 0.00104 0.00012 0.00116 1.91664 A16 1.90997 -0.00001 -0.00057 0.00026 -0.00032 1.90965 A17 1.90940 0.00000 0.00012 -0.00008 0.00004 1.90944 A18 1.91009 0.00001 -0.00044 -0.00025 -0.00070 1.90939 A19 1.90407 0.00003 0.00061 0.00044 0.00105 1.90512 A20 1.92514 -0.00002 0.00095 -0.00009 0.00086 1.92600 A21 1.91691 0.00016 -0.00056 -0.00012 -0.00069 1.91622 A22 1.88917 -0.00008 -0.00019 0.00009 -0.00009 1.88908 A23 1.91614 -0.00007 0.00066 0.00025 0.00094 1.91709 A24 1.90592 0.00003 -0.00011 0.00003 -0.00008 1.90584 A25 1.91026 -0.00002 -0.00077 -0.00017 -0.00097 1.90930 A26 2.97940 -0.00027 -0.00011 0.00097 0.00084 2.98024 A27 1.85960 -0.00002 -0.00010 -0.00024 -0.00038 1.85922 A28 1.84521 -0.00003 0.00034 0.00015 0.00050 1.84570 A29 1.99951 0.00006 -0.00089 0.00005 -0.00081 1.99870 A30 1.87358 0.00005 0.00120 0.00008 0.00134 1.87492 A31 1.93753 -0.00007 -0.00083 -0.00005 -0.00095 1.93658 A32 1.94120 0.00001 0.00044 0.00001 0.00047 1.94167 A33 2.21040 -0.00001 0.00731 0.00329 0.01069 2.22109 A34 2.66100 0.00000 -0.00762 -0.00266 -0.01027 2.65073 A35 1.03005 0.00002 -0.00130 -0.00023 -0.00152 1.02853 A36 1.91274 -0.00001 0.00036 -0.00010 0.00032 1.91306 A37 1.92322 0.00004 0.00049 -0.00045 -0.00011 1.92311 A38 1.93812 -0.00001 -0.00008 -0.00014 -0.00020 1.93792 A39 1.87016 0.00000 0.00031 0.00017 0.00051 1.87067 A40 1.92114 -0.00001 -0.00018 0.00017 -0.00005 1.92109 A41 1.89720 -0.00001 -0.00089 0.00037 -0.00045 1.89675 A42 2.41751 0.00009 -0.00685 -0.00602 -0.01293 2.40458 A43 1.93316 -0.00001 -0.00030 -0.00021 -0.00051 1.93265 A44 1.93313 0.00004 -0.00055 0.00036 -0.00019 1.93294 A45 1.94624 -0.00004 0.00037 -0.00014 0.00023 1.94647 A46 1.88114 0.00000 0.00022 -0.00003 0.00019 1.88132 A47 1.88380 0.00002 -0.00004 0.00005 0.00001 1.88381 A48 1.88404 0.00000 0.00033 -0.00003 0.00030 1.88434 A49 2.40940 0.00012 -0.00402 -0.00152 -0.00563 2.40378 A50 1.68593 0.00003 0.00460 0.00222 0.00681 1.69274 A51 2.16725 -0.00014 0.00104 -0.00010 0.00094 2.16819 A52 2.01815 -0.00011 0.00238 0.00027 0.00246 2.02061 A53 1.16451 -0.00007 0.00359 0.00078 0.00431 1.16882 A54 2.10257 -0.00001 0.00133 0.00204 0.00341 2.10599 A55 1.68633 0.00004 -0.00224 -0.00187 -0.00411 1.68222 A56 1.88096 -0.00002 -0.00042 0.00031 -0.00015 1.88081 A57 2.03142 0.00013 -0.00005 0.00059 0.00053 2.03195 A58 1.78210 -0.00002 0.00027 -0.00019 0.00012 1.78222 A59 2.09951 -0.00007 0.00043 -0.00031 0.00015 2.09966 A60 1.81675 -0.00001 0.00021 -0.00041 -0.00020 1.81655 A61 1.80924 -0.00002 -0.00040 -0.00018 -0.00058 1.80865 A62 1.87833 -0.00008 -0.00095 -0.00016 -0.00110 1.87723 A63 2.04299 -0.00001 -0.00017 -0.00001 -0.00019 2.04280 A64 1.78053 0.00007 0.00063 0.00035 0.00099 1.78152 A65 2.09941 0.00003 0.00035 -0.00017 0.00019 2.09959 A66 1.80875 0.00000 0.00050 0.00015 0.00063 1.80938 A67 1.80687 0.00001 -0.00007 -0.00002 -0.00010 1.80677 A68 1.58247 0.00012 0.00312 0.00037 0.00348 1.58595 D1 -3.10790 0.00002 -0.00355 -0.00175 -0.00522 -3.11311 D2 -1.01472 -0.00004 -0.00402 -0.00160 -0.00559 -1.02032 D3 1.08109 -0.00001 -0.00358 -0.00165 -0.00522 1.07587 D4 1.11621 0.00011 -0.00372 -0.00184 -0.00547 1.11074 D5 -3.07381 0.00005 -0.00419 -0.00168 -0.00584 -3.07965 D6 -0.97800 0.00007 -0.00375 -0.00173 -0.00547 -0.98346 D7 -1.02787 0.00002 -0.00296 -0.00152 -0.00436 -1.03224 D8 1.06530 -0.00004 -0.00342 -0.00137 -0.00474 1.06056 D9 -3.12208 -0.00001 -0.00299 -0.00141 -0.00436 -3.12644 D10 1.16527 -0.00001 0.01213 0.00005 0.01218 1.17745 D11 -3.01949 -0.00003 0.01246 -0.00027 0.01218 -3.00731 D12 -0.93058 0.00001 0.01349 0.00050 0.01399 -0.91659 D13 -3.05313 -0.00009 0.01110 -0.00029 0.01082 -3.04231 D14 -0.95471 -0.00011 0.01144 -0.00062 0.01082 -0.94389 D15 1.13420 -0.00007 0.01247 0.00016 0.01263 1.14683 D16 -0.90920 0.00001 0.01132 -0.00004 0.01128 -0.89792 D17 1.18922 -0.00001 0.01166 -0.00037 0.01128 1.20050 D18 -3.00506 0.00003 0.01269 0.00041 0.01309 -2.99197 D19 -2.98025 -0.00001 0.00353 0.00007 0.00361 -2.97665 D20 -0.86597 -0.00001 0.00460 0.00025 0.00489 -0.86108 D21 1.21871 0.00001 0.00322 0.00003 0.00326 1.22197 D22 1.23396 0.00001 0.00439 0.00037 0.00478 1.23874 D23 -2.93494 0.00001 0.00546 0.00055 0.00606 -2.92888 D24 -0.85026 0.00003 0.00408 0.00033 0.00443 -0.84582 D25 -0.87565 -0.00002 0.00352 -0.00015 0.00337 -0.87229 D26 1.23863 -0.00002 0.00459 0.00003 0.00465 1.24328 D27 -2.95987 0.00000 0.00321 -0.00019 0.00302 -2.95685 D28 0.97169 0.00001 -0.00082 0.00017 -0.00058 0.97112 D29 -1.01804 -0.00003 -0.00228 0.00012 -0.00215 -1.02019 D30 3.12135 -0.00006 -0.00253 -0.00003 -0.00260 3.11876 D31 3.05052 0.00004 -0.00096 0.00006 -0.00082 3.04971 D32 1.06079 0.00000 -0.00242 0.00001 -0.00239 1.05840 D33 -1.08300 -0.00003 -0.00267 -0.00015 -0.00284 -1.08584 D34 -1.13316 0.00003 0.00021 0.00063 0.00090 -1.13226 D35 -3.12290 0.00000 -0.00126 0.00057 -0.00068 -3.12357 D36 1.01650 -0.00004 -0.00150 0.00042 -0.00112 1.01538 D37 0.48293 0.00001 0.01198 0.00459 0.01662 0.49955 D38 -1.61282 0.00005 0.01227 0.00452 0.01684 -1.59598 D39 2.57526 0.00003 0.01186 0.00437 0.01630 2.59156 D40 0.06018 0.00001 -0.01232 -0.00455 -0.01693 0.04325 D41 -1.40290 0.00000 -0.01116 -0.00168 -0.01282 -1.41572 D42 -0.23943 0.00001 -0.00903 -0.00240 -0.01142 -0.25085 D43 1.88026 0.00004 -0.00778 -0.00242 -0.01019 1.87007 D44 -2.31116 0.00002 -0.00799 -0.00234 -0.01031 -2.32147 D45 -0.66332 0.00007 0.01240 0.00609 0.01850 -0.64482 D46 1.22243 0.00002 -0.00196 0.00061 -0.00137 1.22106 D47 -0.38743 0.00000 -0.00686 -0.00308 -0.00991 -0.39735 D48 -3.09044 0.00000 -0.00108 0.00071 -0.00037 -3.09081 D49 1.58288 -0.00002 -0.00598 -0.00298 -0.00891 1.57397 D50 -0.96546 0.00001 -0.00027 0.00075 0.00050 -0.96497 D51 -2.57533 -0.00002 -0.00517 -0.00294 -0.00804 -2.58337 D52 1.20301 0.00001 -0.00317 -0.00052 -0.00366 1.19936 D53 -0.85078 -0.00001 -0.00405 -0.00040 -0.00440 -0.85518 D54 -2.95395 -0.00001 -0.00320 -0.00048 -0.00363 -2.95758 D55 -2.97302 -0.00003 -0.00456 -0.00084 -0.00545 -2.97847 D56 1.25637 -0.00005 -0.00544 -0.00072 -0.00619 1.25018 D57 -0.84679 -0.00005 -0.00460 -0.00080 -0.00543 -0.85222 D58 -0.88804 0.00000 -0.00331 -0.00076 -0.00408 -0.89213 D59 -2.94184 -0.00002 -0.00419 -0.00065 -0.00483 -2.94667 D60 1.23818 -0.00003 -0.00335 -0.00072 -0.00406 1.23412 D61 0.75554 0.00001 0.00146 -0.00050 0.00097 0.75651 D62 -2.61231 0.00003 0.01062 0.00296 0.01357 -2.59873 D63 -2.95509 0.00002 -0.00829 -0.00377 -0.01201 -2.96710 D64 -0.03976 0.00004 0.00088 -0.00030 0.00059 -0.03916 D65 -0.12446 0.00000 0.00975 0.00384 0.01353 -0.11093 D66 1.97662 -0.00002 0.01173 0.00679 0.01852 1.99514 D67 -2.05739 -0.00001 -0.00299 -0.00263 -0.00569 -2.06308 D68 0.04369 -0.00003 -0.00102 0.00032 -0.00071 0.04298 D69 -1.53589 -0.00003 0.00111 -0.00216 -0.00097 -1.53686 D70 2.66736 -0.00004 0.00023 -0.00189 -0.00159 2.66577 D71 0.59169 -0.00003 0.00075 -0.00238 -0.00157 0.59012 D72 1.04929 0.00001 -0.00254 0.00127 -0.00133 1.04797 D73 3.13560 0.00003 -0.00282 0.00133 -0.00155 3.13405 D74 -1.04900 0.00002 -0.00253 0.00144 -0.00115 -1.05015 D75 -3.11257 -0.00002 -0.00225 0.00116 -0.00109 -3.11366 D76 -1.02627 0.00000 -0.00254 0.00122 -0.00131 -1.02758 D77 1.07232 -0.00001 -0.00225 0.00133 -0.00091 1.07141 D78 -1.06919 -0.00003 -0.00251 0.00168 -0.00077 -1.06996 D79 1.01711 -0.00001 -0.00279 0.00174 -0.00099 1.01612 D80 3.11569 -0.00001 -0.00250 0.00185 -0.00059 3.11511 D81 1.10070 0.00003 0.01664 0.01088 0.02747 1.12817 D82 -0.20713 0.00007 0.01217 0.00677 0.01891 -0.18822 D83 2.21230 0.00008 0.01230 0.00726 0.01952 2.23182 D84 -2.11449 0.00010 0.01197 0.00719 0.01913 -2.09537 D85 -3.07600 0.00002 0.00107 0.00246 0.00355 -3.07245 D86 -0.65657 0.00003 0.00121 0.00295 0.00417 -0.65240 D87 1.29982 0.00005 0.00088 0.00288 0.00378 1.30360 D88 0.06271 -0.00006 -0.00129 0.00055 -0.00079 0.06192 D89 -2.36586 0.00001 -0.00056 0.00100 0.00038 -2.36548 D90 1.95972 -0.00005 -0.00081 0.00080 -0.00005 1.95967 D91 3.02203 0.00000 0.00504 0.00303 0.00811 3.03015 D92 0.59346 0.00007 0.00578 0.00348 0.00928 0.60274 D93 -1.36414 0.00001 0.00553 0.00328 0.00885 -1.35529 D94 -0.09857 -0.00005 -0.01632 -0.00949 -0.02586 -0.12443 D95 -2.48452 -0.00016 -0.01620 -0.01046 -0.02669 -2.51121 D96 1.78484 -0.00009 -0.01608 -0.00975 -0.02587 1.75897 D97 1.10622 0.00000 0.00421 -0.00081 0.00336 1.10958 D98 -2.77582 -0.00009 0.00317 -0.00119 0.00193 -2.77388 D99 -0.77117 -0.00005 0.00365 -0.00120 0.00239 -0.76878 D100 -0.06033 0.00006 0.00155 -0.00035 0.00120 -0.05913 D101 2.34082 -0.00003 0.00051 -0.00074 -0.00023 2.34059 D102 -1.93772 0.00000 0.00099 -0.00075 0.00023 -1.93749 D103 -0.56885 0.00007 -0.00369 -0.00242 -0.00617 -0.57502 D104 1.38105 0.00001 -0.00434 -0.00242 -0.00681 1.37424 D105 -2.69767 0.00005 -0.00374 -0.00255 -0.00634 -2.70401 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.061221 0.001800 NO RMS Displacement 0.010004 0.001200 NO Predicted change in Energy=-6.763082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.543547 0.276430 -0.024754 2 6 0 -0.611690 -1.470972 0.411119 3 1 0 0.365101 -1.787712 0.782579 4 1 0 -1.363096 -1.626899 1.187529 5 1 0 -0.874564 -2.055296 -0.472859 6 6 0 -2.171361 0.807683 -0.592506 7 1 0 -2.876447 0.782860 0.240342 8 1 0 -2.112174 1.823404 -0.987284 9 1 0 -2.517583 0.136565 -1.380858 10 6 0 0.629289 0.490240 -1.380978 11 1 0 0.817788 1.549564 -1.555717 12 1 0 1.561879 -0.016488 -1.144587 13 1 0 0.195112 0.049542 -2.280938 14 6 0 -0.081269 1.228335 1.446325 15 1 0 0.858965 0.808329 1.804687 16 1 0 -0.846885 1.006053 2.196900 17 6 0 0.046224 2.738073 1.212963 18 1 0 -0.942363 3.164083 1.016367 19 1 0 0.661807 2.932456 0.333054 20 6 0 0.683728 3.427106 2.417749 21 1 0 1.684590 3.028868 2.606702 22 1 0 0.779384 4.502194 2.243321 23 1 0 0.087311 3.283930 3.324344 24 7 0 3.045759 0.970978 0.744474 25 8 0 3.083381 3.239562 -0.199442 26 8 0 2.549799 -1.089100 1.980662 27 16 0 3.927285 2.086866 0.023813 28 16 0 3.611736 -0.426455 1.252830 29 8 0 5.280282 2.255351 0.513577 30 8 0 4.967198 -0.441691 1.762991 31 9 0 4.135868 1.444696 -1.481156 32 9 0 3.718404 -1.288424 -0.153374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802232 0.000000 3 H 2.395435 1.091983 0.000000 4 H 2.400823 1.091667 1.782277 0.000000 5 H 2.397356 1.091767 1.784515 1.782996 0.000000 6 C 1.803982 2.938044 3.880796 3.122340 3.145258 7 H 2.401910 3.199695 4.172469 2.999055 3.545606 8 H 2.404201 3.880708 4.723290 4.146749 4.103734 9 H 2.399041 3.070470 4.085728 3.322538 2.885868 10 C 1.805714 2.932233 3.152751 3.879318 3.092896 11 H 2.412043 3.877562 4.099996 4.729860 4.126942 12 H 2.402633 3.043049 2.878104 4.072796 3.247185 13 H 2.384840 3.195318 3.576246 4.155566 2.973835 14 C 1.812153 2.939261 3.120312 3.140449 3.885205 15 H 2.365758 3.049601 2.833378 3.353919 4.048788 16 H 2.357989 3.062676 3.357728 2.866661 4.062049 17 C 2.817705 4.334958 4.557372 4.586918 5.163936 18 H 3.095405 4.686086 5.126831 4.812466 5.428104 19 H 2.938602 4.584547 4.750800 5.061431 5.280872 20 C 4.171185 5.449389 5.474453 5.589804 6.390667 21 H 4.411924 5.508361 5.316758 5.742701 6.471607 22 H 4.975077 6.400841 6.470573 6.578047 7.287926 23 H 4.545272 5.620015 5.679726 5.548505 6.622031 24 N 3.735937 4.410348 3.846784 5.136464 5.099918 25 O 4.686713 6.017928 5.798870 6.736267 6.616314 26 O 3.931305 3.550254 2.587734 4.028528 4.321986 27 S 4.823730 5.780182 5.317634 6.567680 6.360970 28 S 4.403708 4.431345 3.551731 5.118035 5.075235 29 O 6.174376 6.972181 6.370065 7.724024 7.578711 30 O 5.837811 5.831892 4.894106 6.465949 6.459793 31 F 5.038143 5.883973 5.458173 6.840701 6.194436 32 F 4.541975 4.370547 3.517092 5.266329 4.667495 6 7 8 9 10 6 C 0.000000 7 H 1.091512 0.000000 8 H 1.091349 1.781548 0.000000 9 H 1.091681 1.781789 1.778956 0.000000 10 C 2.926790 3.873563 3.073750 3.166684 0.000000 11 H 3.226945 4.178641 2.997129 3.626547 1.090061 12 H 3.862788 4.717597 4.112008 4.089164 1.087372 13 H 3.004293 4.040926 3.184917 2.859446 1.092086 14 C 2.949961 3.076665 3.225080 3.888516 3.007212 15 H 3.863860 4.049831 4.201565 4.690420 3.209734 16 H 3.094249 2.827907 3.522506 4.043216 3.904659 17 C 3.450190 3.648405 3.215025 4.479828 3.481558 18 H 3.106692 3.164352 2.679645 4.170597 3.920050 19 H 3.660351 4.141087 3.266230 4.567606 2.983855 20 C 4.906583 4.940445 4.688623 5.958647 4.801924 21 H 5.480598 5.607787 5.365193 6.474899 4.843541 22 H 5.513459 5.586634 5.096453 6.562270 5.408683 23 H 5.155106 4.954824 5.055789 6.231397 5.498955 24 N 5.388184 5.946601 5.507258 6.013656 3.253918 25 O 5.803521 6.461296 5.442425 6.511155 3.870060 26 O 5.701608 5.998091 6.247030 6.203260 4.181304 27 S 6.261760 6.930951 6.129176 6.878452 3.924211 28 S 6.194560 6.677132 6.545465 6.694913 4.083168 29 O 7.671125 8.293077 7.555632 8.299689 5.323222 30 O 7.620258 8.083363 7.925413 8.138803 5.437876 31 F 6.401299 7.250804 6.278962 6.781569 3.635536 32 F 6.267043 6.923676 6.661420 6.513436 3.770051 11 12 13 14 15 11 H 0.000000 12 H 1.781914 0.000000 13 H 1.778690 1.778681 0.000000 14 C 3.150198 3.310943 3.918984 0.000000 15 H 3.441430 3.142074 4.208181 1.090352 0.000000 16 H 4.141096 4.244204 4.695924 1.094961 1.761490 17 C 3.110217 3.929740 4.411090 1.532978 2.175913 18 H 3.510046 4.588789 4.676157 2.161820 3.068519 19 H 2.346099 3.419039 3.919434 2.166925 2.591620 20 C 4.396768 5.031871 5.807267 2.522594 2.695283 21 H 4.501713 4.833365 5.914724 2.776085 2.501136 22 H 4.811672 5.701641 6.374669 3.477654 3.720669 23 H 5.230355 5.747909 6.472409 2.789416 3.005563 24 N 3.254151 2.597218 4.257740 3.215140 2.435687 25 O 3.135042 3.716198 4.780267 4.094947 3.856871 26 O 4.740083 3.448720 5.000229 3.546624 2.547572 27 S 3.528821 3.374078 4.836495 4.339253 3.771042 28 S 4.427045 3.180817 4.938361 4.051426 3.067080 29 O 4.969302 4.662326 6.207565 5.538141 4.827927 30 O 5.674198 4.497889 6.274351 5.326939 4.294399 31 F 3.320574 2.978886 4.256250 5.138210 4.683997 32 F 4.293520 2.692754 4.327848 4.830178 4.050526 16 17 18 19 20 16 H 0.000000 17 C 2.183041 0.000000 18 H 2.461680 1.094276 0.000000 19 H 3.075890 1.091314 1.758957 0.000000 20 C 2.872812 1.527314 2.162689 2.142688 0.000000 21 H 3.266203 2.170556 3.073813 2.494965 1.093627 22 H 3.856152 2.170550 2.502073 2.475282 1.093339 23 H 2.707873 2.181187 2.530088 3.066169 1.094590 24 N 4.154930 3.512736 4.559468 3.114465 3.796262 25 O 5.116445 3.386842 4.206008 2.498377 3.555728 26 O 3.996734 4.637295 5.587005 4.738359 4.906056 27 S 5.355666 4.111056 5.085178 3.387329 4.248274 28 S 4.777305 4.767462 5.804110 4.564028 4.977971 29 O 6.475839 5.302596 6.308717 4.671335 5.111476 30 O 6.007312 5.884676 6.962899 5.653847 5.808994 31 F 6.208730 5.065204 5.914588 4.192123 5.572135 32 F 5.624079 5.618225 6.551020 5.234045 6.168967 21 22 23 24 25 21 H 0.000000 22 H 1.766956 0.000000 23 H 1.769567 1.769673 0.000000 24 N 3.091211 4.455613 4.556082 0.000000 25 O 3.142523 3.587442 4.625524 2.457411 0.000000 26 O 4.254195 5.870770 5.195452 2.453173 4.875949 27 S 3.548008 4.546352 5.203063 1.594254 1.445934 28 S 4.181640 5.770171 5.520842 1.591092 3.978433 29 O 4.231844 5.319625 5.993774 2.587667 2.510665 30 O 4.850994 6.496962 6.334933 2.593249 4.577285 31 F 5.022843 5.872480 6.547246 2.523129 2.443780 32 F 5.513023 6.921939 6.796011 2.522593 4.572530 26 27 28 29 30 26 O 0.000000 27 S 3.976617 0.000000 28 S 1.447946 2.815463 0.000000 29 O 4.559959 1.448743 3.243859 0.000000 30 O 2.512038 3.240333 1.448369 2.988828 0.000000 31 F 4.573831 1.649491 3.354192 2.438402 3.843704 32 F 2.441203 3.386385 1.652809 3.929711 2.439036 31 32 31 F 0.000000 32 F 3.067121 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.625270 -0.439487 -0.372140 2 6 0 -2.756349 -2.186339 0.051374 3 1 0 -1.779803 -2.552619 0.374831 4 1 0 -3.478214 -2.315115 0.860117 5 1 0 -3.086586 -2.748123 -0.824581 6 6 0 -4.250182 0.173767 -0.859922 7 1 0 -4.917039 0.173160 0.004196 8 1 0 -4.160887 1.189771 -1.248260 9 1 0 -4.663356 -0.471818 -1.637272 10 6 0 -1.506513 -0.266470 -1.778927 11 1 0 -1.276108 0.784641 -1.953034 12 1 0 -0.589230 -0.818986 -1.589994 13 1 0 -2.001596 -0.676570 -2.661743 14 6 0 -2.051915 0.473764 1.084272 15 1 0 -1.117342 0.006197 1.395437 16 1 0 -2.792282 0.279657 1.867291 17 6 0 -1.863679 1.978262 0.858279 18 1 0 -2.838858 2.452359 0.710977 19 1 0 -1.280227 2.152946 -0.047279 20 6 0 -1.140062 2.623573 2.038381 21 1 0 -0.151665 2.176722 2.177723 22 1 0 -1.001538 3.694791 1.868985 23 1 0 -1.700746 2.498850 2.970155 24 7 0 1.024216 0.077269 0.237315 25 8 0 1.126461 2.351596 -0.687807 26 8 0 0.487813 -1.970393 1.477238 27 16 0 1.924003 1.158173 -0.513470 28 16 0 1.545788 -1.350607 0.707107 29 8 0 3.304345 1.257599 -0.084954 30 8 0 2.920801 -1.435025 1.154307 31 9 0 2.033213 0.523129 -2.031895 32 9 0 1.547367 -2.201467 -0.709866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5023133 0.2838836 0.2404258 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1850.6264512299 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1850.5550785448 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1850.5787046531 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000773 -0.000154 -0.000453 Ang= 0.10 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17714700. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1146 294. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 5.28D-13 for 2373 2317. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04234 SCF Done: E(RB3LYP) = -1931.62397580 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.83 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000254848 0.000052183 0.000124077 2 6 0.000071887 -0.000162286 -0.000030797 3 1 -0.000048500 0.000289399 0.000061657 4 1 0.000015439 0.000009698 -0.000014921 5 1 0.000000022 -0.000009091 0.000029199 6 6 -0.000113110 0.000056384 -0.000121920 7 1 -0.000012539 -0.000046108 0.000001329 8 1 0.000012473 0.000039623 0.000105763 9 1 0.000018999 0.000034249 -0.000035693 10 6 -0.000239098 -0.000211525 0.000105421 11 1 -0.000002213 -0.000043402 0.000014861 12 1 0.000099806 0.000162664 -0.000301784 13 1 -0.000037393 -0.000001457 0.000020715 14 6 -0.000190618 -0.000120258 0.000051900 15 1 0.000075267 0.000002261 -0.000197001 16 1 0.000027666 -0.000010506 -0.000009209 17 6 0.000007242 0.000178280 -0.000010304 18 1 0.000027049 -0.000024538 0.000019723 19 1 0.000040250 -0.000109303 -0.000054887 20 6 0.000047259 -0.000010293 -0.000004609 21 1 -0.000031224 0.000013912 0.000005754 22 1 0.000004982 0.000010806 0.000052177 23 1 -0.000022302 -0.000016613 -0.000030526 24 7 -0.000588111 0.000226620 0.000159781 25 8 0.000068266 0.000285595 0.000079395 26 8 0.000202632 -0.000123990 -0.000034047 27 16 0.000392948 0.000088806 0.000185027 28 16 0.000294736 -0.000457344 0.000173429 29 8 -0.000087716 -0.000014461 -0.000162946 30 8 -0.000249337 0.000105113 -0.000060692 31 9 -0.000081323 -0.000130004 -0.000235821 32 9 0.000041716 -0.000064414 0.000114950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588111 RMS 0.000142983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363422 RMS 0.000074987 Search for a local minimum. Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -1.54D-05 DEPred=-6.76D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.9364D-01 3.2915D-01 Trust test= 2.28D+00 RLast= 1.10D-01 DXMaxT set to 5.31D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00045 0.00184 0.00223 0.00302 0.00395 Eigenvalues --- 0.00492 0.00694 0.00855 0.01171 0.01395 Eigenvalues --- 0.01605 0.02170 0.02486 0.02995 0.03397 Eigenvalues --- 0.03617 0.04037 0.04165 0.04561 0.04779 Eigenvalues --- 0.04959 0.05184 0.05446 0.05486 0.05516 Eigenvalues --- 0.05620 0.06080 0.06128 0.06276 0.06339 Eigenvalues --- 0.06681 0.06980 0.07334 0.07562 0.08585 Eigenvalues --- 0.08846 0.09158 0.10345 0.10861 0.10990 Eigenvalues --- 0.11483 0.11804 0.12214 0.12944 0.13732 Eigenvalues --- 0.13896 0.14061 0.15733 0.15906 0.15991 Eigenvalues --- 0.16052 0.16071 0.16079 0.16375 0.16606 Eigenvalues --- 0.18066 0.18778 0.19794 0.20743 0.21859 Eigenvalues --- 0.24600 0.24906 0.25050 0.25999 0.29413 Eigenvalues --- 0.29590 0.30063 0.32704 0.34032 0.34108 Eigenvalues --- 0.34304 0.34361 0.34563 0.34612 0.34649 Eigenvalues --- 0.34676 0.34696 0.34709 0.34724 0.34748 Eigenvalues --- 0.34953 0.36175 0.36568 0.42583 0.45936 Eigenvalues --- 0.51291 0.81768 0.92396 1.00478 1.01066 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.09835850D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32491 -1.16514 -0.91134 0.93218 -0.18061 Iteration 1 RMS(Cart)= 0.01625023 RMS(Int)= 0.00027923 Iteration 2 RMS(Cart)= 0.00030681 RMS(Int)= 0.00011716 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40573 0.00000 -0.00037 -0.00003 -0.00035 3.40538 R2 3.40903 0.00012 0.00035 0.00037 0.00072 3.40975 R3 3.41231 -0.00007 -0.00020 -0.00025 -0.00040 3.41190 R4 3.42447 0.00000 0.00067 -0.00035 0.00037 3.42484 R5 2.06355 -0.00012 0.00034 -0.00020 0.00012 2.06367 R6 2.06295 -0.00002 0.00004 -0.00004 0.00000 2.06295 R7 2.06314 -0.00002 -0.00011 -0.00002 -0.00013 2.06301 R8 4.89011 -0.00008 -0.04943 -0.00869 -0.05816 4.83195 R9 2.06266 0.00000 0.00009 0.00005 0.00015 2.06280 R10 2.06235 0.00000 -0.00011 -0.00002 -0.00013 2.06222 R11 2.06298 0.00000 0.00012 -0.00004 0.00008 2.06305 R12 2.05992 -0.00005 -0.00021 -0.00009 -0.00030 2.05962 R13 2.05484 0.00004 0.00013 0.00008 0.00027 2.05511 R14 2.06374 0.00000 0.00008 -0.00003 0.00005 2.06380 R15 5.08857 0.00011 -0.00508 0.00455 -0.00048 5.08809 R16 2.06047 -0.00001 -0.00019 -0.00006 -0.00031 2.06016 R17 2.06918 -0.00002 -0.00027 -0.00003 -0.00031 2.06887 R18 2.89691 0.00016 0.00064 0.00024 0.00086 2.89776 R19 4.60278 -0.00020 -0.01524 -0.00423 -0.01969 4.58309 R20 4.81421 0.00010 0.02221 0.01179 0.03386 4.84807 R21 2.06788 -0.00004 -0.00006 0.00000 -0.00006 2.06782 R22 2.06228 0.00009 0.00033 0.00013 0.00050 2.06279 R23 2.88621 0.00001 0.00002 -0.00027 -0.00025 2.88596 R24 4.72125 0.00008 0.00779 0.01226 0.02008 4.74133 R25 2.06666 -0.00004 -0.00002 -0.00011 -0.00013 2.06653 R26 2.06611 0.00000 0.00000 -0.00005 -0.00005 2.06606 R27 2.06847 -0.00001 -0.00004 0.00001 -0.00003 2.06845 R28 3.01270 0.00027 -0.00062 0.00046 -0.00016 3.01254 R29 3.00673 0.00036 0.00036 0.00062 0.00115 3.00788 R30 2.73242 0.00014 0.00009 0.00007 0.00019 2.73261 R31 2.73622 -0.00014 0.00024 -0.00013 0.00031 2.73654 R32 2.73773 -0.00014 0.00006 -0.00002 0.00003 2.73776 R33 3.11709 0.00025 0.00017 0.00038 0.00055 3.11763 R34 2.73702 -0.00025 -0.00042 -0.00014 -0.00056 2.73646 R35 3.12336 -0.00001 -0.00105 -0.00013 -0.00120 3.12216 A1 1.90448 0.00009 -0.00120 0.00066 -0.00062 1.90386 A2 1.89759 -0.00005 -0.00166 -0.00042 -0.00204 1.89555 A3 1.89929 -0.00005 0.00108 0.00009 0.00122 1.90052 A4 1.89108 -0.00009 0.00139 -0.00013 0.00129 1.89237 A5 1.90814 -0.00004 0.00094 -0.00051 0.00052 1.90866 A6 1.96256 0.00014 -0.00060 0.00032 -0.00040 1.96216 A7 1.90677 -0.00006 -0.00089 -0.00040 -0.00116 1.90560 A8 1.91402 0.00002 0.00022 0.00018 0.00040 1.91441 A9 1.90944 0.00003 -0.00018 0.00021 -0.00002 1.90942 A10 1.90958 -0.00001 -0.00011 0.00015 -0.00011 1.90947 A11 1.91300 0.00004 0.00057 0.00000 0.00062 1.91362 A12 1.91100 -0.00001 0.00040 -0.00013 0.00027 1.91127 A13 2.55780 0.00015 0.00675 0.00235 0.00882 2.56662 A14 1.91352 0.00000 -0.00146 -0.00025 -0.00171 1.91181 A15 1.91664 -0.00006 0.00138 -0.00036 0.00102 1.91766 A16 1.90965 0.00002 -0.00039 0.00026 -0.00013 1.90953 A17 1.90944 0.00001 -0.00002 -0.00008 -0.00010 1.90934 A18 1.90939 0.00000 -0.00080 -0.00009 -0.00089 1.90850 A19 1.90512 0.00003 0.00128 0.00052 0.00180 1.90692 A20 1.92600 -0.00005 0.00099 -0.00004 0.00095 1.92695 A21 1.91622 0.00016 -0.00056 -0.00024 -0.00080 1.91542 A22 1.88908 -0.00006 -0.00022 0.00017 -0.00005 1.88903 A23 1.91709 -0.00007 0.00101 -0.00006 0.00092 1.91801 A24 1.90584 0.00003 -0.00010 0.00000 -0.00009 1.90574 A25 1.90930 -0.00001 -0.00115 0.00018 -0.00096 1.90833 A26 2.98024 -0.00028 0.00110 0.00272 0.00374 2.98398 A27 1.85922 -0.00002 -0.00052 -0.00027 -0.00094 1.85828 A28 1.84570 -0.00004 0.00064 0.00013 0.00081 1.84651 A29 1.99870 0.00010 -0.00076 0.00000 -0.00069 1.99801 A30 1.87492 0.00004 0.00183 0.00002 0.00202 1.87694 A31 1.93658 -0.00008 -0.00153 0.00000 -0.00171 1.93487 A32 1.94167 0.00000 0.00057 0.00011 0.00074 1.94241 A33 2.22109 -0.00005 0.01352 0.00523 0.01914 2.24022 A34 2.65073 0.00002 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2.02313 A53 1.16882 -0.00007 0.00551 0.00036 0.00581 1.17463 A54 2.10599 -0.00002 0.00493 0.00350 0.00851 2.11450 A55 1.68222 0.00000 -0.00545 -0.00236 -0.00793 1.67429 A56 1.88081 -0.00001 -0.00031 0.00018 -0.00058 1.88023 A57 2.03195 0.00009 0.00064 0.00063 0.00143 2.03338 A58 1.78222 -0.00010 -0.00004 -0.00072 -0.00068 1.78154 A59 2.09966 -0.00005 0.00028 -0.00008 0.00037 2.10003 A60 1.81655 0.00003 -0.00009 -0.00029 -0.00027 1.81628 A61 1.80865 0.00002 -0.00066 -0.00001 -0.00070 1.80796 A62 1.87723 -0.00003 -0.00142 -0.00018 -0.00151 1.87572 A63 2.04280 -0.00004 -0.00031 -0.00045 -0.00079 2.04202 A64 1.78152 0.00005 0.00119 0.00068 0.00177 1.78329 A65 2.09959 0.00001 0.00033 -0.00024 0.00004 2.09963 A66 1.80938 0.00001 0.00086 0.00042 0.00127 1.81065 A67 1.80677 0.00001 -0.00010 0.00012 0.00010 1.80687 A68 1.58595 0.00010 0.00430 -0.00061 0.00349 1.58944 D1 -3.11311 0.00002 -0.00638 -0.00213 -0.00839 -3.12150 D2 -1.02032 -0.00001 -0.00693 -0.00209 -0.00899 -1.02931 D3 1.07587 0.00000 -0.00642 -0.00201 -0.00843 1.06744 D4 1.11074 0.00011 -0.00641 -0.00211 -0.00842 1.10232 D5 -3.07965 0.00007 -0.00696 -0.00207 -0.00902 -3.08867 D6 -0.98346 0.00009 -0.00645 -0.00199 -0.00846 -0.99192 D7 -1.03224 0.00000 -0.00531 -0.00230 -0.00741 -1.03964 D8 1.06056 -0.00004 -0.00586 -0.00226 -0.00801 1.05255 D9 -3.12644 -0.00003 -0.00535 -0.00218 -0.00744 -3.13388 D10 1.17745 -0.00002 0.01282 0.00301 0.01585 1.19330 D11 -3.00731 -0.00005 0.01275 0.00253 0.01530 -2.99200 D12 -0.91659 -0.00003 0.01494 0.00311 0.01807 -0.89853 D13 -3.04231 -0.00008 0.01095 0.00281 0.01379 -3.02852 D14 -0.94389 -0.00011 0.01088 0.00233 0.01324 -0.93065 D15 1.14683 -0.00010 0.01306 0.00291 0.01600 1.16283 D16 -0.89792 0.00001 0.01168 0.00281 0.01443 -0.88349 D17 1.20050 -0.00002 0.01161 0.00233 0.01388 1.21439 D18 -2.99197 -0.00001 0.01379 0.00291 0.01665 -2.97532 D19 -2.97665 0.00000 0.00378 -0.00056 0.00319 -2.97346 D20 -0.86108 -0.00002 0.00530 -0.00082 0.00443 -0.85665 D21 1.22197 0.00003 0.00345 -0.00065 0.00277 1.22475 D22 1.23874 -0.00003 0.00536 -0.00104 0.00435 1.24309 D23 -2.92888 -0.00005 0.00689 -0.00131 0.00559 -2.92329 D24 -0.84582 0.00000 0.00504 -0.00113 0.00394 -0.84189 D25 -0.87229 -0.00001 0.00362 -0.00052 0.00308 -0.86921 D26 1.24328 -0.00002 0.00515 -0.00079 0.00432 1.24760 D27 -2.95685 0.00002 0.00329 -0.00061 0.00266 -2.95419 D28 0.97112 0.00001 -0.00001 0.00206 0.00225 0.97337 D29 -1.02019 -0.00002 -0.00214 0.00210 0.00002 -1.02018 D30 3.11876 -0.00005 -0.00285 0.00187 -0.00107 3.11768 D31 3.04971 0.00007 -0.00028 0.00262 0.00253 3.05223 D32 1.05840 0.00004 -0.00241 0.00266 0.00029 1.05869 D33 -1.08584 0.00002 -0.00312 0.00242 -0.00080 -1.08664 D34 -1.13226 0.00001 0.00172 0.00232 0.00425 -1.12801 D35 -3.12357 -0.00001 -0.00041 0.00236 0.00201 -3.12156 D36 1.01538 -0.00004 -0.00112 0.00212 0.00092 1.01630 D37 0.49955 0.00002 0.01963 0.00370 0.02337 0.52292 D38 -1.59598 0.00004 0.01997 0.00363 0.02366 -1.57232 D39 2.59156 0.00004 0.01921 0.00371 0.02301 2.61457 D40 0.04325 0.00001 -0.02013 -0.00359 -0.02390 0.01935 D41 -1.41572 0.00003 -0.01434 0.00089 -0.01344 -1.42916 D42 -0.25085 0.00003 -0.01357 -0.00292 -0.01649 -0.26734 D43 1.87007 0.00003 -0.01206 -0.00317 -0.01523 1.85484 D44 -2.32147 0.00001 -0.01227 -0.00310 -0.01538 -2.33685 D45 -0.64482 0.00007 0.02333 0.00851 0.03184 -0.61298 D46 1.22106 0.00003 -0.00174 -0.00058 -0.00248 1.21858 D47 -0.39735 0.00002 -0.01304 -0.00487 -0.01774 -0.41509 D48 -3.09081 0.00000 -0.00042 -0.00054 -0.00108 -3.09189 D49 1.57397 -0.00002 -0.01172 -0.00484 -0.01634 1.55763 D50 -0.96497 -0.00002 0.00053 -0.00040 0.00010 -0.96487 D51 -2.58337 -0.00004 -0.01076 -0.00469 -0.01516 -2.59854 D52 1.19936 0.00000 -0.00362 -0.00144 -0.00492 1.19443 D53 -0.85518 -0.00001 -0.00457 -0.00130 -0.00571 -0.86089 D54 -2.95758 -0.00004 -0.00359 -0.00203 -0.00546 -2.96304 D55 -2.97847 -0.00001 -0.00600 -0.00179 -0.00794 -2.98641 D56 1.25018 -0.00002 -0.00696 -0.00165 -0.00872 1.24145 D57 -0.85222 -0.00005 -0.00598 -0.00238 -0.00848 -0.86070 D58 -0.89213 -0.00001 -0.00434 -0.00170 -0.00604 -0.89817 D59 -2.94667 -0.00002 -0.00530 -0.00156 -0.00683 -2.95350 D60 1.23412 -0.00005 -0.00431 -0.00229 -0.00658 1.22754 D61 0.75651 0.00000 0.00173 0.00096 0.00264 0.75915 D62 -2.59873 -0.00001 0.01692 0.00451 0.02143 -2.57731 D63 -2.96710 0.00004 -0.01469 -0.00417 -0.01883 -2.98594 D64 -0.03916 0.00003 0.00050 -0.00062 -0.00005 -0.03921 D65 -0.11093 -0.00004 0.01710 0.00476 0.02167 -0.08926 D66 1.99514 -0.00006 0.02417 0.00955 0.03361 2.02875 D67 -2.06308 -0.00001 -0.00769 -0.00414 -0.01199 -2.07507 D68 0.04298 -0.00003 -0.00062 0.00066 -0.00004 0.04294 D69 -1.53686 -0.00003 -0.00193 -0.00039 -0.00215 -1.53901 D70 2.66577 -0.00003 -0.00269 -0.00007 -0.00260 2.66317 D71 0.59012 -0.00005 -0.00286 -0.00021 -0.00295 0.58717 D72 1.04797 0.00001 -0.00122 0.00019 -0.00116 1.04681 D73 3.13405 0.00005 -0.00139 0.00061 -0.00091 3.13314 D74 -1.05015 0.00003 -0.00095 0.00042 -0.00064 -1.05079 D75 -3.11366 -0.00004 -0.00100 -0.00041 -0.00141 -3.11507 D76 -1.02758 0.00000 -0.00117 0.00001 -0.00116 -1.02874 D77 1.07141 -0.00002 -0.00072 -0.00018 -0.00089 1.07051 D78 -1.06996 -0.00003 -0.00043 -0.00006 -0.00037 -1.07033 D79 1.01612 0.00001 -0.00059 0.00036 -0.00012 1.01600 D80 3.11511 -0.00001 -0.00015 0.00018 0.00014 3.11525 D81 1.12817 -0.00001 0.03511 0.01631 0.05132 1.17948 D82 -0.18822 0.00008 0.02355 0.01154 0.03510 -0.15312 D83 2.23182 0.00009 0.02430 0.01229 0.03652 2.26834 D84 -2.09537 0.00010 0.02377 0.01210 0.03588 -2.05948 D85 -3.07245 0.00007 0.00497 0.00700 0.01205 -3.06040 D86 -0.65240 0.00008 0.00573 0.00775 0.01347 -0.63894 D87 1.30360 0.00008 0.00519 0.00756 0.01283 1.31642 D88 0.06192 -0.00004 -0.00060 0.00109 0.00038 0.06230 D89 -2.36548 0.00001 0.00086 0.00215 0.00289 -2.36260 D90 1.95967 -0.00002 0.00036 0.00177 0.00199 1.96166 D91 3.03015 0.00000 0.01022 0.00360 0.01383 3.04398 D92 0.60274 0.00005 0.01168 0.00466 0.01634 0.61908 D93 -1.35529 0.00002 0.01118 0.00428 0.01544 -1.33985 D94 -0.12443 -0.00004 -0.03292 -0.01614 -0.04911 -0.17354 D95 -2.51121 -0.00012 -0.03388 -0.01728 -0.05109 -2.56230 D96 1.75897 -0.00015 -0.03312 -0.01700 -0.05019 1.70878 D97 1.10958 -0.00003 0.00371 -0.00224 0.00131 1.11089 D98 -2.77388 -0.00012 0.00186 -0.00344 -0.00173 -2.77562 D99 -0.76878 -0.00008 0.00255 -0.00310 -0.00063 -0.76941 D100 -0.05913 0.00005 0.00114 -0.00080 0.00045 -0.05868 D101 2.34059 -0.00004 -0.00072 -0.00200 -0.00259 2.33800 D102 -1.93749 0.00000 -0.00003 -0.00166 -0.00149 -1.93898 D103 -0.57502 0.00006 -0.00795 -0.00379 -0.01182 -0.58684 D104 1.37424 0.00005 -0.00879 -0.00361 -0.01242 1.36182 D105 -2.70401 0.00008 -0.00806 -0.00362 -0.01172 -2.71573 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.111528 0.001800 NO RMS Displacement 0.016187 0.001200 NO Predicted change in Energy=-1.237549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.542939 0.277834 -0.024358 2 6 0 -0.602084 -1.469346 0.412953 3 1 0 0.380012 -1.782440 0.773538 4 1 0 -1.343935 -1.627029 1.198146 5 1 0 -0.873375 -2.054639 -0.467752 6 6 0 -2.175482 0.800557 -0.587638 7 1 0 -2.872787 0.787857 0.252106 8 1 0 -2.120637 1.810272 -0.997956 9 1 0 -2.528600 0.116126 -1.361406 10 6 0 0.625512 0.492150 -1.384000 11 1 0 0.813394 1.551171 -1.560250 12 1 0 1.558505 -0.015294 -1.150088 13 1 0 0.189038 0.050591 -2.282460 14 6 0 -0.078959 1.234681 1.443217 15 1 0 0.865598 0.820454 1.796397 16 1 0 -0.840021 1.010962 2.197751 17 6 0 0.042066 2.744663 1.205071 18 1 0 -0.948037 3.165797 1.005791 19 1 0 0.658805 2.938460 0.325514 20 6 0 0.674181 3.439730 2.409067 21 1 0 1.675827 3.045239 2.601295 22 1 0 0.766436 4.514617 2.231757 23 1 0 0.076039 3.296760 3.314539 24 7 0 3.053574 0.965320 0.760203 25 8 0 3.104319 3.250631 -0.140424 26 8 0 2.544341 -1.112714 1.958944 27 16 0 3.937156 2.083204 0.045368 28 16 0 3.612621 -0.443492 1.246240 29 8 0 5.301587 2.224759 0.511416 30 8 0 4.965091 -0.471274 1.762930 31 9 0 4.108953 1.467119 -1.475389 32 9 0 3.723712 -1.282596 -0.172650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802049 0.000000 3 H 2.394412 1.092046 0.000000 4 H 2.400962 1.091666 1.782257 0.000000 5 H 2.397127 1.091699 1.784901 1.783113 0.000000 6 C 1.804361 2.937554 3.880107 3.126287 3.140382 7 H 2.400989 3.205765 4.178400 3.010657 3.549032 8 H 2.405284 3.879763 4.722184 4.152249 4.095646 9 H 2.399311 3.061623 4.077078 3.315619 2.872388 10 C 1.805501 2.929761 3.144679 3.877773 3.093915 11 H 2.412465 3.875646 4.092352 4.729035 4.128027 12 H 2.401928 3.037353 2.865657 4.066455 3.246314 13 H 2.384628 3.193953 3.568697 4.156806 2.975547 14 C 1.812349 2.940555 3.124443 3.138409 3.886196 15 H 2.365071 3.051425 2.838502 3.351137 4.051735 16 H 2.358708 3.064971 3.364515 2.865683 4.062503 17 C 2.817618 4.335926 4.560164 4.586147 5.164269 18 H 3.092837 4.685690 5.128617 4.812995 5.424929 19 H 2.940328 4.585438 4.750300 5.061240 5.282791 20 C 4.171393 5.450903 5.480196 5.586696 6.392113 21 H 4.413107 5.509918 5.322248 5.737411 6.475047 22 H 4.975424 6.402243 6.475234 6.575853 7.289133 23 H 4.543707 5.620927 5.687474 5.544289 6.621524 24 N 3.744741 4.405908 3.833836 5.123491 5.103818 25 O 4.706749 6.026760 5.795600 6.735749 6.638907 26 O 3.924081 3.523814 2.556959 3.995250 4.296144 27 S 4.830680 5.775849 5.303462 6.556268 6.366022 28 S 4.404931 4.417068 3.530721 5.096129 5.065346 29 O 6.183530 6.964872 6.352027 7.711734 7.576422 30 O 5.839003 5.814811 4.870421 6.438833 6.447533 31 F 5.015973 5.863662 5.433443 6.815830 6.183988 32 F 4.545464 4.369247 3.510761 5.261061 4.670797 6 7 8 9 10 6 C 0.000000 7 H 1.091589 0.000000 8 H 1.091280 1.781493 0.000000 9 H 1.091721 1.781322 1.780073 0.000000 10 C 2.928288 3.873291 3.070474 3.176527 0.000000 11 H 3.231528 4.177944 2.998641 3.642502 1.089903 12 H 3.863240 4.716731 4.109979 4.094674 1.087517 13 H 3.004301 4.042569 3.175064 2.870226 1.092114 14 C 2.950973 3.069832 3.234050 3.888163 3.006790 15 H 3.864218 4.044925 4.207820 4.689176 3.206299 16 H 3.096146 2.822667 3.534320 4.039756 3.904599 17 C 3.451213 3.637802 3.225477 4.483786 3.481022 18 H 3.104834 3.150762 2.688390 4.171605 3.916063 19 H 3.665741 4.135532 3.278671 4.579390 2.984624 20 C 4.905716 4.926042 4.698292 5.959917 4.803952 21 H 5.480919 5.595030 5.375211 6.477647 4.848093 22 H 5.513448 5.572406 5.106831 6.566186 5.410527 23 H 5.150471 4.936462 5.062869 6.226157 5.499457 24 N 5.402485 5.950749 5.529696 6.031835 3.273681 25 O 5.837736 6.476506 5.487273 6.560922 3.911545 26 O 5.694068 5.989219 6.248930 6.186235 4.175257 27 S 6.277755 6.935127 6.153038 6.903217 3.942275 28 S 6.197814 6.675705 6.556380 6.695341 4.088571 29 O 7.690437 8.303753 7.585474 8.322597 5.334812 30 O 7.624336 8.080862 7.939490 8.140143 5.446403 31 F 6.381733 7.224287 6.257275 6.774606 3.618464 32 F 6.269946 6.926831 6.663586 6.516208 3.770403 11 12 13 14 15 11 H 0.000000 12 H 1.782480 0.000000 13 H 1.778524 1.778215 0.000000 14 C 3.149170 3.311941 3.918489 0.000000 15 H 3.435658 3.140122 4.205650 1.090188 0.000000 16 H 4.141035 4.244308 4.696122 1.094800 1.762531 17 C 3.109079 3.932394 4.409365 1.533430 2.174960 18 H 3.506312 4.588018 4.670122 2.162371 3.068382 19 H 2.346183 3.422210 3.919438 2.167122 2.586930 20 C 4.397898 5.038532 5.807930 2.522365 2.696778 21 H 4.504940 4.842881 5.918574 2.774625 2.500800 22 H 4.812851 5.708269 6.374878 3.477711 3.721050 23 H 5.230137 5.753286 6.471226 2.788914 3.010025 24 N 3.278129 2.616495 4.277861 3.217426 2.425268 25 O 3.186284 3.751696 4.829848 4.087204 3.830001 26 O 4.741011 3.441261 4.989011 3.557800 2.565490 27 S 3.552316 3.389806 4.857847 4.336260 3.754345 28 S 4.437424 3.185142 4.941332 4.059906 3.073495 29 O 4.988927 4.667878 6.218593 5.549665 4.827136 30 O 5.689499 4.505377 6.280781 5.334318 4.298317 31 F 3.297722 2.967853 4.245426 5.109882 4.652107 32 F 4.292507 2.692500 4.326962 4.838183 4.058174 16 17 18 19 20 16 H 0.000000 17 C 2.183852 0.000000 18 H 2.464904 1.094245 0.000000 19 H 3.076849 1.091579 1.759659 0.000000 20 C 2.869908 1.527184 2.162363 2.143059 0.000000 21 H 3.260463 2.170015 3.073245 2.494978 1.093559 22 H 3.854537 2.170606 2.502344 2.475807 1.093313 23 H 2.703932 2.180784 2.529071 3.066311 1.094574 24 N 4.150748 3.526067 4.573326 3.133234 3.808276 25 O 5.103038 3.382862 4.212197 2.509002 3.527214 26 O 4.002616 4.659299 5.604540 4.757662 4.942151 27 S 5.348259 4.117543 5.095050 3.399637 4.251382 28 S 4.779836 4.786950 5.821030 4.583707 5.006597 29 O 6.483546 5.330480 6.339382 4.700994 5.146855 30 O 6.007114 5.906745 6.983311 5.677724 5.841691 31 F 6.179998 5.035529 5.883444 4.160723 5.547779 32 F 5.630885 5.627739 6.557604 5.240147 6.185893 21 22 23 24 25 21 H 0.000000 22 H 1.767095 0.000000 23 H 1.769549 1.769814 0.000000 24 N 3.100624 4.471463 4.563547 0.000000 25 O 3.098354 3.562387 4.594494 2.456898 0.000000 26 O 4.295987 5.907811 5.231980 2.452453 4.874393 27 S 3.545685 4.554726 5.202732 1.594167 1.446036 28 S 4.214094 5.801281 5.547500 1.591703 3.978411 29 O 4.264612 5.363824 6.026030 2.588753 2.511034 30 O 4.887533 6.535106 6.364621 2.592906 4.575784 31 F 5.002990 5.848298 6.523449 2.522597 2.443836 32 F 5.533422 6.937891 6.814434 2.524367 4.575460 26 27 28 29 30 26 O 0.000000 27 S 3.976883 0.000000 28 S 1.448112 2.816311 0.000000 29 O 4.564698 1.448762 3.242242 0.000000 30 O 2.511952 3.245308 1.448073 2.991339 0.000000 31 F 4.571454 1.649780 3.362148 2.437988 3.870019 32 F 2.442021 3.379600 1.652176 3.906300 2.438388 31 32 31 F 0.000000 32 F 3.066997 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.625053 -0.446658 -0.367194 2 6 0 -2.740294 -2.191154 0.069649 3 1 0 -1.757048 -2.548288 0.383090 4 1 0 -3.450652 -2.319049 0.888655 5 1 0 -3.078109 -2.760781 -0.798229 6 6 0 -4.257710 0.149139 -0.852142 7 1 0 -4.914682 0.163936 0.019486 8 1 0 -4.177894 1.156973 -1.262987 9 1 0 -4.676516 -0.516335 -1.609506 10 6 0 -1.513476 -0.278777 -1.780009 11 1 0 -1.287735 0.771631 -1.963232 12 1 0 -0.593720 -0.827460 -1.591095 13 1 0 -2.010651 -0.697508 -2.657616 14 6 0 -2.051056 0.483580 1.078418 15 1 0 -1.110062 0.027082 1.386070 16 1 0 -2.784925 0.290666 1.867599 17 6 0 -1.875128 1.987669 0.837230 18 1 0 -2.854040 2.452501 0.685464 19 1 0 -1.292469 2.157469 -0.070085 20 6 0 -1.157226 2.649976 2.011224 21 1 0 -0.165955 2.211281 2.155445 22 1 0 -1.026267 3.720429 1.831469 23 1 0 -1.717876 2.530044 2.943630 24 7 0 1.031073 0.079733 0.248224 25 8 0 1.139808 2.363898 -0.650172 26 8 0 0.487909 -1.978358 1.466321 27 16 0 1.928358 1.160434 -0.505655 28 16 0 1.549899 -1.353983 0.705163 29 8 0 3.318076 1.240374 -0.104152 30 8 0 2.922620 -1.442877 1.157546 31 9 0 2.001294 0.542969 -2.033789 32 9 0 1.557241 -2.191965 -0.718712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5018956 0.2840659 0.2396507 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.9982165953 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1849.9269161185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.9505161688 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000936 -0.000358 -0.000870 Ang= 0.15 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1647 1388. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 9.67D-11 for 1942 1287. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62399333 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.81 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000105520 0.000027104 0.000078882 2 6 0.000101555 -0.000125405 0.000111036 3 1 -0.000140909 0.000187815 0.000071395 4 1 -0.000031454 0.000003655 -0.000054986 5 1 0.000004315 -0.000018476 0.000015500 6 6 -0.000147846 0.000058186 -0.000015957 7 1 -0.000017691 -0.000041230 -0.000014995 8 1 0.000054669 0.000033403 0.000099741 9 1 0.000073792 0.000127600 -0.000091924 10 6 -0.000225166 -0.000309263 0.000086506 11 1 -0.000047737 -0.000015122 0.000017784 12 1 0.000157991 0.000246748 -0.000278256 13 1 -0.000022930 -0.000004299 0.000020749 14 6 -0.000028984 0.000081484 -0.000291278 15 1 0.000122174 -0.000141491 0.000006641 16 1 0.000022484 -0.000027836 0.000044441 17 6 -0.000052624 0.000015314 0.000009815 18 1 0.000011460 -0.000021119 -0.000010947 19 1 -0.000042416 -0.000066488 -0.000006424 20 6 0.000062748 -0.000041506 -0.000022905 21 1 -0.000020151 0.000033649 0.000039426 22 1 -0.000000758 0.000020316 0.000063567 23 1 -0.000030119 -0.000009275 -0.000021349 24 7 -0.000513827 -0.000058515 0.000076735 25 8 0.000425979 0.000118489 0.000026215 26 8 0.000373499 -0.000105730 -0.000136231 27 16 0.000143288 0.000236390 0.000110627 28 16 -0.000143799 -0.000041255 0.000382517 29 8 -0.000105228 -0.000021881 -0.000153564 30 8 0.000016586 0.000068112 0.000017776 31 9 -0.000104830 -0.000067232 -0.000136943 32 9 0.000000407 -0.000142140 -0.000043594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513827 RMS 0.000131609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301122 RMS 0.000077257 Search for a local minimum. Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -1.75D-05 DEPred=-1.24D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.9364D-01 5.5157D-01 Trust test= 1.42D+00 RLast= 1.84D-01 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00052 0.00181 0.00238 0.00298 0.00397 Eigenvalues --- 0.00475 0.00700 0.00853 0.01200 0.01379 Eigenvalues --- 0.01561 0.02177 0.02474 0.02946 0.03398 Eigenvalues --- 0.03619 0.04017 0.04159 0.04566 0.04744 Eigenvalues --- 0.04955 0.05182 0.05437 0.05491 0.05530 Eigenvalues --- 0.05610 0.06046 0.06138 0.06300 0.06386 Eigenvalues --- 0.06676 0.06970 0.07314 0.07765 0.08529 Eigenvalues --- 0.08911 0.09060 0.10140 0.10855 0.10969 Eigenvalues --- 0.11484 0.11731 0.12364 0.12715 0.13698 Eigenvalues --- 0.13905 0.13963 0.15720 0.15901 0.15985 Eigenvalues --- 0.16056 0.16069 0.16098 0.16333 0.16543 Eigenvalues --- 0.18069 0.18576 0.19038 0.20680 0.21673 Eigenvalues --- 0.24505 0.24925 0.25192 0.25992 0.29450 Eigenvalues --- 0.29567 0.30041 0.32683 0.34016 0.34151 Eigenvalues --- 0.34267 0.34361 0.34557 0.34609 0.34648 Eigenvalues --- 0.34674 0.34696 0.34724 0.34727 0.34743 Eigenvalues --- 0.34959 0.36156 0.36622 0.42041 0.45588 Eigenvalues --- 0.50178 0.82002 0.92433 0.99974 1.01044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.54261580D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14541 -2.24748 0.17637 0.93463 -0.00893 Iteration 1 RMS(Cart)= 0.00647531 RMS(Int)= 0.00028664 Iteration 2 RMS(Cart)= 0.00003610 RMS(Int)= 0.00028460 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40538 0.00008 0.00023 0.00021 0.00034 3.40572 R2 3.40975 0.00009 0.00081 0.00033 0.00114 3.41089 R3 3.41190 -0.00007 -0.00041 -0.00014 -0.00067 3.41124 R4 3.42484 -0.00006 -0.00081 0.00048 -0.00043 3.42441 R5 2.06367 -0.00007 -0.00034 0.00004 -0.00018 2.06349 R6 2.06295 -0.00002 -0.00011 0.00001 -0.00009 2.06286 R7 2.06301 0.00000 -0.00010 -0.00007 -0.00017 2.06284 R8 4.83195 0.00002 0.02242 -0.00731 0.01529 4.84724 R9 2.06280 0.00000 -0.00003 0.00001 -0.00003 2.06278 R10 2.06222 -0.00001 0.00004 -0.00018 -0.00014 2.06208 R11 2.06305 -0.00003 0.00002 -0.00017 -0.00015 2.06290 R12 2.05962 -0.00003 -0.00003 -0.00006 -0.00009 2.05953 R13 2.05511 0.00002 0.00006 0.00006 -0.00009 2.05502 R14 2.06380 -0.00001 -0.00003 0.00004 0.00000 2.06380 R15 5.08809 0.00007 0.02248 0.00092 0.02320 5.11128 R16 2.06016 0.00003 0.00002 0.00016 0.00038 2.06054 R17 2.06887 0.00002 -0.00006 -0.00004 -0.00011 2.06876 R18 2.89776 0.00005 0.00038 -0.00003 0.00039 2.89815 R19 4.58309 -0.00027 0.00004 -0.00574 -0.00511 4.57798 R20 4.84807 0.00002 -0.00203 0.00698 0.00529 4.85336 R21 2.06782 -0.00001 -0.00014 0.00006 -0.00008 2.06775 R22 2.06279 0.00013 -0.00014 0.00014 -0.00009 2.06269 R23 2.88596 0.00004 -0.00014 0.00017 0.00003 2.88599 R24 4.74133 0.00021 -0.00458 0.00819 0.00350 4.74482 R25 2.06653 -0.00003 -0.00022 -0.00001 -0.00023 2.06629 R26 2.06606 0.00001 -0.00002 0.00003 0.00001 2.06608 R27 2.06845 0.00000 0.00000 -0.00001 0.00000 2.06844 R28 3.01254 0.00026 0.00172 -0.00016 0.00161 3.01415 R29 3.00788 0.00016 0.00236 -0.00015 0.00178 3.00967 R30 2.73261 -0.00013 0.00032 -0.00029 -0.00007 2.73255 R31 2.73654 -0.00020 -0.00023 -0.00005 -0.00078 2.73576 R32 2.73776 -0.00015 -0.00023 -0.00020 -0.00043 2.73733 R33 3.11763 0.00014 0.00138 -0.00015 0.00124 3.11887 R34 2.73646 0.00002 -0.00035 0.00001 -0.00034 2.73612 R35 3.12216 0.00016 -0.00040 -0.00031 -0.00071 3.12145 A1 1.90386 0.00016 0.00158 0.00132 0.00316 1.90702 A2 1.89555 -0.00002 -0.00023 -0.00030 -0.00065 1.89490 A3 1.90052 -0.00007 -0.00108 0.00002 -0.00120 1.89931 A4 1.89237 -0.00013 -0.00183 -0.00059 -0.00254 1.88983 A5 1.90866 -0.00006 -0.00039 -0.00004 -0.00068 1.90798 A6 1.96216 0.00013 0.00198 -0.00035 0.00202 1.96418 A7 1.90560 -0.00004 -0.00086 -0.00037 -0.00156 1.90404 A8 1.91441 0.00001 0.00014 -0.00014 0.00005 1.91446 A9 1.90942 0.00002 0.00081 0.00035 0.00127 1.91069 A10 1.90947 0.00002 -0.00034 0.00004 0.00003 1.90949 A11 1.91362 0.00002 0.00036 0.00012 0.00036 1.91398 A12 1.91127 -0.00002 -0.00011 0.00000 -0.00014 1.91113 A13 2.56662 0.00009 0.00016 0.00199 0.00284 2.56946 A14 1.91181 0.00004 0.00025 0.00019 0.00045 1.91226 A15 1.91766 -0.00013 -0.00134 -0.00049 -0.00183 1.91583 A16 1.90953 0.00003 0.00039 -0.00010 0.00029 1.90982 A17 1.90934 0.00002 -0.00024 0.00011 -0.00013 1.90922 A18 1.90850 0.00002 0.00045 0.00065 0.00111 1.90961 A19 1.90692 0.00001 0.00048 -0.00036 0.00012 1.90705 A20 1.92695 -0.00010 -0.00059 -0.00016 -0.00075 1.92621 A21 1.91542 0.00018 0.00154 0.00064 0.00215 1.91758 A22 1.88903 -0.00004 -0.00055 -0.00025 -0.00079 1.88824 A23 1.91801 -0.00006 -0.00111 0.00009 -0.00091 1.91710 A24 1.90574 0.00003 0.00003 -0.00004 -0.00001 1.90573 A25 1.90833 -0.00001 0.00069 -0.00029 0.00031 1.90864 A26 2.98398 -0.00030 -0.00271 0.00175 -0.00076 2.98322 A27 1.85828 0.00002 -0.00106 0.00031 -0.00026 1.85802 A28 1.84651 -0.00006 0.00006 0.00020 0.00015 1.84666 A29 1.99801 0.00010 0.00083 -0.00112 -0.00055 1.99745 A30 1.87694 0.00004 0.00014 0.00011 -0.00021 1.87672 A31 1.93487 -0.00009 -0.00040 0.00042 0.00042 1.93529 A32 1.94241 0.00000 0.00036 0.00014 0.00042 1.94284 A33 2.24022 -0.00007 -0.00294 0.00424 0.00025 2.24047 A34 2.63372 0.00003 0.00778 -0.00355 0.00392 2.63764 A35 1.02599 0.00004 0.00071 -0.00045 -0.00003 1.02596 A36 1.91330 -0.00001 -0.00020 -0.00027 -0.00071 1.91259 A37 1.92256 0.00005 -0.00132 0.00027 -0.00050 1.92206 A38 1.93735 -0.00007 -0.00002 0.00086 0.00078 1.93814 A39 1.87146 -0.00002 0.00027 -0.00040 -0.00023 1.87123 A40 1.92083 0.00000 -0.00045 -0.00040 -0.00072 1.92011 A41 1.89715 0.00004 0.00175 -0.00011 0.00134 1.89849 A42 2.37810 0.00016 0.00604 -0.00796 -0.00194 2.37616 A43 1.93213 0.00008 0.00039 0.00046 0.00085 1.93297 A44 1.93321 0.00008 0.00088 -0.00050 0.00037 1.93358 A45 1.94609 -0.00010 -0.00104 0.00008 -0.00096 1.94512 A46 1.88166 -0.00005 0.00001 0.00004 0.00005 1.88171 A47 1.88389 0.00000 0.00010 -0.00005 0.00005 1.88394 A48 1.88461 -0.00002 -0.00034 -0.00003 -0.00037 1.88424 A49 2.39425 0.00014 0.00332 -0.00204 0.00230 2.39655 A50 1.70473 -0.00002 -0.00123 0.00275 0.00169 1.70642 A51 2.16870 -0.00012 -0.00295 -0.00011 -0.00388 2.16482 A52 2.02313 -0.00024 -0.00640 -0.00087 -0.00610 2.01702 A53 1.17463 -0.00007 -0.00548 0.00069 -0.00459 1.17004 A54 2.11450 -0.00001 -0.00115 0.00420 0.00284 2.11733 A55 1.67429 -0.00004 0.00013 -0.00206 -0.00156 1.67273 A56 1.88023 0.00010 -0.00002 0.00087 0.00181 1.88204 A57 2.03338 0.00005 0.00128 0.00016 0.00115 2.03454 A58 1.78154 -0.00011 -0.00088 0.00010 -0.00102 1.78052 A59 2.10003 -0.00010 -0.00042 -0.00052 -0.00135 2.09867 A60 1.81628 0.00001 -0.00052 -0.00046 -0.00113 1.81515 A61 1.80796 0.00004 0.00021 -0.00026 0.00002 1.80798 A62 1.87572 0.00003 0.00037 -0.00031 -0.00025 1.87547 A63 2.04202 -0.00003 -0.00069 -0.00009 -0.00069 2.04133 A64 1.78329 -0.00001 0.00040 0.00020 0.00090 1.78419 A65 2.09963 -0.00001 -0.00042 0.00012 -0.00016 2.09947 A66 1.81065 0.00000 0.00021 0.00003 0.00032 1.81098 A67 1.80687 0.00001 0.00040 0.00014 0.00029 1.80716 A68 1.58944 0.00011 -0.00261 0.00027 -0.00183 1.58761 D1 -3.12150 0.00001 0.00205 -0.00134 0.00042 -3.12108 D2 -1.02931 0.00001 0.00119 -0.00160 -0.00047 -1.02978 D3 1.06744 0.00000 0.00164 -0.00147 0.00017 1.06761 D4 1.10232 0.00008 0.00348 -0.00121 0.00207 1.10439 D5 -3.08867 0.00009 0.00262 -0.00147 0.00117 -3.08750 D6 -0.99192 0.00008 0.00307 -0.00133 0.00181 -0.99011 D7 -1.03964 -0.00002 0.00187 -0.00060 0.00074 -1.03890 D8 1.05255 -0.00001 0.00101 -0.00086 -0.00015 1.05240 D9 -3.13388 -0.00002 0.00146 -0.00073 0.00049 -3.13340 D10 1.19330 -0.00004 -0.01436 -0.00045 -0.01484 1.17846 D11 -2.99200 -0.00007 -0.01533 -0.00049 -0.01586 -3.00786 D12 -0.89853 -0.00011 -0.01532 -0.00130 -0.01665 -0.91518 D13 -3.02852 -0.00005 -0.01480 -0.00040 -0.01530 -3.04383 D14 -0.93065 -0.00008 -0.01577 -0.00045 -0.01632 -0.94697 D15 1.16283 -0.00013 -0.01575 -0.00126 -0.01711 1.14572 D16 -0.88349 -0.00001 -0.01375 -0.00123 -0.01485 -0.89834 D17 1.21439 -0.00003 -0.01473 -0.00128 -0.01587 1.19852 D18 -2.97532 -0.00008 -0.01471 -0.00209 -0.01666 -2.99198 D19 -2.97346 0.00001 -0.00500 -0.00193 -0.00682 -2.98028 D20 -0.85665 -0.00002 -0.00576 -0.00150 -0.00703 -0.86368 D21 1.22475 0.00005 -0.00436 -0.00163 -0.00588 1.21886 D22 1.24309 -0.00010 -0.00571 -0.00301 -0.00879 1.23430 D23 -2.92329 -0.00012 -0.00648 -0.00258 -0.00900 -2.93229 D24 -0.84189 -0.00005 -0.00507 -0.00271 -0.00786 -0.84975 D25 -0.86921 -0.00002 -0.00523 -0.00234 -0.00749 -0.87670 D26 1.24760 -0.00004 -0.00600 -0.00191 -0.00770 1.23989 D27 -2.95419 0.00003 -0.00459 -0.00204 -0.00656 -2.96075 D28 0.97337 0.00000 -0.00022 0.00162 0.00087 0.97424 D29 -1.02018 -0.00002 0.00006 0.00127 0.00116 -1.01902 D30 3.11768 -0.00003 -0.00096 0.00166 0.00086 3.11854 D31 3.05223 0.00011 0.00083 0.00321 0.00358 3.05581 D32 1.05869 0.00009 0.00111 0.00286 0.00387 1.06256 D33 -1.08664 0.00008 0.00009 0.00325 0.00357 -1.08306 D34 -1.12801 0.00000 -0.00046 0.00222 0.00122 -1.12680 D35 -3.12156 -0.00002 -0.00018 0.00186 0.00151 -3.12005 D36 1.01630 -0.00004 -0.00121 0.00225 0.00121 1.01751 D37 0.52292 0.00003 -0.00311 0.00073 -0.00244 0.52048 D38 -1.57232 0.00003 -0.00255 0.00110 -0.00156 -1.57388 D39 2.61457 0.00004 -0.00242 0.00100 -0.00162 2.61295 D40 0.01935 0.00001 0.00324 -0.00089 0.00283 0.02217 D41 -1.42916 0.00010 0.00590 0.00335 0.00928 -1.41988 D42 -0.26734 0.00006 0.00901 0.00070 0.00970 -0.25764 D43 1.85484 0.00001 0.00856 0.00097 0.00958 1.86441 D44 -2.33685 0.00001 0.00834 0.00080 0.00920 -2.32765 D45 -0.61298 0.00006 -0.00692 0.00455 -0.00236 -0.61533 D46 1.21858 0.00003 0.00401 0.00037 0.00489 1.22347 D47 -0.41509 0.00006 0.00459 -0.00323 0.00092 -0.41417 D48 -3.09189 -0.00001 0.00365 0.00080 0.00484 -3.08705 D49 1.55763 0.00001 0.00424 -0.00280 0.00088 1.55850 D50 -0.96487 -0.00004 0.00394 0.00129 0.00549 -0.95938 D51 -2.59854 -0.00002 0.00452 -0.00230 0.00152 -2.59702 D52 1.19443 -0.00003 -0.00069 -0.00208 -0.00314 1.19130 D53 -0.86089 -0.00004 -0.00011 -0.00159 -0.00214 -0.86303 D54 -2.96304 -0.00008 -0.00141 -0.00220 -0.00401 -2.96705 D55 -2.98641 -0.00001 -0.00177 -0.00216 -0.00356 -2.98996 D56 1.24145 -0.00002 -0.00119 -0.00167 -0.00255 1.23890 D57 -0.86070 -0.00006 -0.00249 -0.00227 -0.00442 -0.86512 D58 -0.89817 -0.00002 -0.00163 -0.00165 -0.00326 -0.90143 D59 -2.95350 -0.00003 -0.00105 -0.00116 -0.00226 -2.95576 D60 1.22754 -0.00007 -0.00234 -0.00176 -0.00413 1.22341 D61 0.75915 -0.00001 -0.00618 -0.00015 -0.00624 0.75291 D62 -2.57731 -0.00004 -0.00998 0.00378 -0.00608 -2.58338 D63 -2.98594 0.00004 0.00357 -0.00458 -0.00123 -2.98717 D64 -0.03921 0.00001 -0.00023 -0.00065 -0.00106 -0.04027 D65 -0.08926 -0.00010 -0.00548 0.00281 -0.00222 -0.09148 D66 2.02875 -0.00009 -0.00630 0.00818 0.00218 2.03093 D67 -2.07507 -0.00002 0.00111 -0.00468 -0.00321 -2.07828 D68 0.04294 0.00000 0.00029 0.00069 0.00119 0.04413 D69 -1.53901 -0.00002 -0.00613 -0.00091 -0.00739 -1.54640 D70 2.66317 -0.00003 -0.00531 -0.00050 -0.00612 2.65705 D71 0.58717 -0.00005 -0.00586 0.00025 -0.00587 0.58130 D72 1.04681 0.00002 0.00249 -0.00083 0.00190 1.04871 D73 3.13314 0.00006 0.00333 -0.00081 0.00276 3.13591 D74 -1.05079 0.00003 0.00279 -0.00112 0.00191 -1.04889 D75 -3.11507 -0.00004 0.00192 -0.00086 0.00104 -3.11403 D76 -1.02874 0.00001 0.00275 -0.00084 0.00190 -1.02684 D77 1.07051 -0.00003 0.00222 -0.00116 0.00105 1.07156 D78 -1.07033 -0.00003 0.00300 -0.00163 0.00114 -1.06919 D79 1.01600 0.00002 0.00384 -0.00161 0.00200 1.01800 D80 3.11525 -0.00002 0.00330 -0.00193 0.00115 3.11640 D81 1.17948 -0.00006 0.00107 0.01350 0.01479 1.19427 D82 -0.15312 0.00010 0.00057 0.00896 0.00963 -0.14349 D83 2.26834 0.00010 0.00125 0.00931 0.01079 2.27914 D84 -2.05948 0.00010 0.00151 0.00913 0.01068 -2.04881 D85 -3.06040 0.00012 0.00472 0.00410 0.00874 -3.05165 D86 -0.63894 0.00012 0.00540 0.00444 0.00991 -0.62902 D87 1.31642 0.00012 0.00567 0.00427 0.00980 1.32622 D88 0.06230 -0.00001 0.00037 0.00110 0.00177 0.06407 D89 -2.36260 0.00000 0.00132 0.00136 0.00304 -2.35956 D90 1.96166 0.00000 0.00088 0.00111 0.00241 1.96408 D91 3.04398 0.00001 -0.00110 0.00397 0.00273 3.04671 D92 0.61908 0.00001 -0.00015 0.00424 0.00400 0.62308 D93 -1.33985 0.00001 -0.00060 0.00398 0.00337 -1.33647 D94 -0.17354 -0.00002 0.00265 -0.01303 -0.01017 -0.18371 D95 -2.56230 -0.00010 0.00110 -0.01376 -0.01269 -2.57499 D96 1.70878 -0.00010 0.00145 -0.01279 -0.01111 1.69767 D97 1.11089 -0.00010 -0.00678 -0.00190 -0.00830 1.10259 D98 -2.77562 -0.00011 -0.00788 -0.00229 -0.00987 -2.78549 D99 -0.76941 -0.00010 -0.00743 -0.00202 -0.00934 -0.77875 D100 -0.05868 0.00001 -0.00039 -0.00085 -0.00151 -0.06019 D101 2.33800 0.00000 -0.00150 -0.00123 -0.00309 2.33491 D102 -1.93898 0.00001 -0.00105 -0.00096 -0.00256 -1.94153 D103 -0.58684 0.00006 0.00239 -0.00334 -0.00081 -0.58765 D104 1.36182 0.00009 0.00299 -0.00360 -0.00065 1.36117 D105 -2.71573 0.00008 0.00281 -0.00339 -0.00054 -2.71628 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.033135 0.001800 NO RMS Displacement 0.006478 0.001200 NO Predicted change in Energy=-2.011998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.544598 0.276529 -0.024572 2 6 0 -0.606192 -1.470297 0.414562 3 1 0 0.375973 -1.782785 0.775200 4 1 0 -1.347578 -1.626052 1.200510 5 1 0 -0.878450 -2.057197 -0.464663 6 6 0 -2.175130 0.806574 -0.588761 7 1 0 -2.876715 0.782852 0.247152 8 1 0 -2.116823 1.821978 -0.984084 9 1 0 -2.523915 0.133661 -1.374392 10 6 0 0.621531 0.486139 -1.386470 11 1 0 0.805721 1.544782 -1.568497 12 1 0 1.557121 -0.016423 -1.152611 13 1 0 0.184207 0.038740 -2.281622 14 6 0 -0.078014 1.232137 1.442703 15 1 0 0.866604 0.816403 1.794573 16 1 0 -0.838255 1.008886 2.198120 17 6 0 0.044342 2.742161 1.204173 18 1 0 -0.945410 3.163048 1.002857 19 1 0 0.662127 2.934701 0.325136 20 6 0 0.673259 3.438578 2.409083 21 1 0 1.675067 3.046174 2.604021 22 1 0 0.763723 4.513702 2.232240 23 1 0 0.072946 3.294553 3.312948 24 7 0 3.052996 0.966286 0.762079 25 8 0 3.109912 3.256361 -0.132317 26 8 0 2.551436 -1.115041 1.958824 27 16 0 3.937474 2.084133 0.046394 28 16 0 3.617953 -0.440966 1.248895 29 8 0 5.305168 2.219418 0.503956 30 8 0 4.968808 -0.461405 1.769628 31 9 0 4.097289 1.472014 -1.477976 32 9 0 3.737337 -1.279513 -0.169216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802230 0.000000 3 H 2.393295 1.091951 0.000000 4 H 2.401128 1.091617 1.782157 0.000000 5 H 2.398211 1.091610 1.784976 1.782910 0.000000 6 C 1.804963 2.941490 3.882434 3.131134 3.146103 7 H 2.401868 3.203121 4.176279 3.008317 3.544803 8 H 2.404365 3.882949 4.722651 4.153685 4.105042 9 H 2.400025 3.074199 4.086913 3.333238 2.887044 10 C 1.805148 2.928935 3.143427 3.877010 3.093256 11 H 2.411541 3.875141 4.092713 4.728455 4.126637 12 H 2.403231 3.041333 2.869077 4.070057 3.251160 13 H 2.383690 3.189252 3.563550 4.152486 2.970443 14 C 1.812120 2.939251 3.121125 3.136829 3.885674 15 H 2.364792 3.050009 2.834717 3.349791 4.050548 16 H 2.358588 3.062888 3.360428 2.863133 4.061144 17 C 2.817091 4.334914 4.557317 4.584620 5.164339 18 H 3.090025 4.682846 5.124368 4.810019 5.423012 19 H 2.940129 4.584827 4.747539 5.060204 5.283579 20 C 4.171858 5.450886 5.479104 5.585240 6.392946 21 H 4.416711 5.513291 5.324573 5.738983 6.479326 22 H 4.975795 6.402255 6.474494 6.574089 7.290181 23 H 4.541901 5.618333 5.684308 5.540094 6.619421 24 N 3.746633 4.409916 3.837188 5.126157 5.109071 25 O 4.716614 6.037367 5.804396 6.744154 6.652172 26 O 3.931380 3.532926 2.565051 4.004808 4.304075 27 S 4.833367 5.780521 5.307401 6.559667 6.372199 28 S 4.411728 4.427080 3.540523 5.105220 5.076034 29 O 6.186592 6.968943 6.355169 7.715689 7.580553 30 O 5.844771 5.825349 4.881502 6.448026 6.459801 31 F 5.008860 5.861879 5.433113 6.813140 6.183859 32 F 4.558197 4.386734 3.527601 5.277556 4.690157 6 7 8 9 10 6 C 0.000000 7 H 1.091574 0.000000 8 H 1.091205 1.781338 0.000000 9 H 1.091641 1.781944 1.780023 0.000000 10 C 2.925805 3.872271 3.073266 3.165156 0.000000 11 H 3.223400 4.175818 2.993265 3.621521 1.089855 12 H 3.863282 4.717741 4.111689 4.089812 1.087468 13 H 3.003635 4.039511 3.187206 2.857621 1.092115 14 C 2.950567 3.076349 3.223965 3.889101 3.008337 15 H 3.864262 4.050688 4.199161 4.690852 3.207518 16 H 3.097558 2.830669 3.524526 4.046024 3.905576 17 C 3.447777 3.645182 3.210271 4.477635 3.483420 18 H 3.098133 3.156954 2.668073 4.161752 3.915358 19 H 3.662535 4.142456 3.267227 4.570021 2.987759 20 C 4.901819 4.932458 4.680976 5.954753 4.808928 21 H 5.480299 5.603229 5.362050 6.476260 4.856720 22 H 5.507967 5.577867 5.087992 6.557524 5.416322 23 H 5.144630 4.940470 5.042623 6.221421 5.502060 24 N 5.402182 5.954852 5.523434 6.029901 3.280065 25 O 5.843070 6.488601 5.486503 6.560031 3.929258 26 O 5.702913 5.999720 6.251354 6.199094 4.180825 27 S 6.276903 6.940231 6.146961 6.897284 3.949958 28 S 6.204284 6.684454 6.557039 6.703310 4.096732 29 O 7.690580 8.311009 7.580117 8.317037 5.339889 30 O 7.629261 8.088161 7.937439 8.147383 5.455054 31 F 6.369988 7.217184 6.243523 6.755905 3.614030 32 F 6.283713 6.940634 6.674912 6.530910 3.782524 11 12 13 14 15 11 H 0.000000 12 H 1.781831 0.000000 13 H 1.778480 1.778371 0.000000 14 C 3.153737 3.311831 3.919637 0.000000 15 H 3.441582 3.139476 4.205448 1.090390 0.000000 16 H 4.144544 4.244583 4.696244 1.094743 1.762511 17 C 3.114661 3.930995 4.413482 1.533636 2.175599 18 H 3.506723 4.584511 4.671739 2.162004 3.068706 19 H 2.353368 3.419632 3.925582 2.166908 2.586164 20 C 4.407397 5.040229 5.813844 2.523229 2.700149 21 H 4.518832 4.848267 5.927633 2.777172 2.506131 22 H 4.823054 5.710406 6.382482 3.478586 3.724535 23 H 5.237095 5.753830 6.473941 2.788219 3.012737 24 N 3.288843 2.620953 4.284204 3.215143 2.422564 25 O 3.209581 3.763413 4.851016 4.091582 3.833893 26 O 4.750176 3.446252 4.991630 3.562251 2.568290 27 S 3.564639 3.393528 4.867269 4.335864 3.754133 28 S 4.448543 3.192882 4.948260 4.061650 3.073867 29 O 4.999522 4.668089 6.224070 5.552893 4.830631 30 O 5.700803 4.514100 6.289291 5.333421 4.296684 31 F 3.293616 2.962053 4.244094 5.101084 4.645075 32 F 4.304533 2.704775 4.338754 4.843921 4.060842 16 17 18 19 20 16 H 0.000000 17 C 2.184296 0.000000 18 H 2.465878 1.094204 0.000000 19 H 3.077008 1.091530 1.759438 0.000000 20 C 2.869248 1.527200 2.161823 2.144026 0.000000 21 H 3.260688 2.170544 3.073156 2.496355 1.093435 22 H 3.853730 2.170896 2.501356 2.478025 1.093321 23 H 2.701371 2.180111 2.528016 3.066536 1.094573 24 N 4.147995 3.521531 4.568478 3.127592 3.806310 25 O 5.105889 3.383538 4.212240 2.510852 3.525506 26 O 4.007285 4.661869 5.607482 4.758028 4.946284 27 S 5.347305 4.114600 5.091310 3.395448 4.251108 28 S 4.781306 4.785916 5.820114 4.580978 5.006807 29 O 6.486696 5.332903 6.341062 4.701216 5.154652 30 O 6.005609 5.901944 6.978723 5.671648 5.836995 31 F 6.171528 5.023303 5.868810 4.146203 5.540810 32 F 5.637117 5.630122 6.560353 5.240315 6.188423 21 22 23 24 25 21 H 0.000000 22 H 1.767034 0.000000 23 H 1.769481 1.769584 0.000000 24 N 3.101188 4.470605 4.561629 0.000000 25 O 3.096854 3.560427 4.592872 2.459193 0.000000 26 O 4.301163 5.912142 5.236514 2.452688 4.877901 27 S 3.547599 4.555593 5.202890 1.595020 1.446001 28 S 4.215603 5.801925 5.548107 1.592646 3.979457 29 O 4.274509 5.373587 6.035106 2.590222 2.509829 30 O 4.883447 6.530578 6.360702 2.593028 4.571070 31 F 5.000783 5.842108 6.516896 2.522728 2.443277 32 F 5.536728 6.940513 6.817280 2.525717 4.579212 26 27 28 29 30 26 O 0.000000 27 S 3.976581 0.000000 28 S 1.447700 2.814999 0.000000 29 O 4.562707 1.448534 3.237170 0.000000 30 O 2.511319 3.242367 1.447892 2.983601 0.000000 31 F 4.571007 1.650434 3.365276 2.438367 3.878735 32 F 2.441713 3.376486 1.651803 3.892785 2.438224 31 32 31 F 0.000000 32 F 3.068114 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628350 -0.448270 -0.366109 2 6 0 -2.745475 -2.192847 0.070658 3 1 0 -1.761836 -2.549724 0.382827 4 1 0 -3.454503 -2.319861 0.890886 5 1 0 -3.085020 -2.763003 -0.796086 6 6 0 -4.259183 0.155287 -0.849841 7 1 0 -4.920304 0.158197 0.018747 8 1 0 -4.175350 1.169082 -1.244708 9 1 0 -4.674387 -0.497907 -1.619660 10 6 0 -1.520689 -0.283222 -1.781879 11 1 0 -1.299129 0.767229 -1.969625 12 1 0 -0.597941 -0.827336 -1.594629 13 1 0 -2.019590 -0.706718 -2.656216 14 6 0 -2.050548 0.478882 1.079683 15 1 0 -1.109329 0.020544 1.384614 16 1 0 -2.782816 0.285411 1.870136 17 6 0 -1.873581 1.983255 0.839716 18 1 0 -2.852405 2.447984 0.687348 19 1 0 -1.290736 2.152875 -0.067454 20 6 0 -1.157729 2.645646 2.014933 21 1 0 -0.165930 2.208878 2.160429 22 1 0 -1.028725 3.716635 1.836914 23 1 0 -1.719821 2.523611 2.946196 24 7 0 1.029590 0.079718 0.248682 25 8 0 1.144098 2.369437 -0.641097 26 8 0 0.495018 -1.983485 1.462398 27 16 0 1.927008 1.161295 -0.505587 28 16 0 1.554883 -1.353237 0.703908 29 8 0 3.319659 1.234433 -0.113895 30 8 0 2.926920 -1.435244 1.159077 31 9 0 1.986626 0.550193 -2.037557 32 9 0 1.569305 -2.189298 -0.720608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5018892 0.2836763 0.2394526 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.5536172115 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1849.4823682156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.5059891487 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000558 -0.000522 -0.000317 Ang= -0.09 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 4.04D-15 for 2421 1036. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-06 for 1932 1287. Iteration 2 A*A^-1 deviation from unit magnitude is 2.89D-15 for 189. Iteration 2 A*A^-1 deviation from orthogonality is 3.12D-15 for 2427 855. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 849. Iteration 2 A^-1*A deviation from orthogonality is 7.11D-16 for 2430 414. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62402062 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.82 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000188745 -0.000072027 -0.000024952 2 6 -0.000067284 0.000068235 0.000091504 3 1 -0.000072701 0.000130619 0.000083171 4 1 -0.000034850 -0.000008509 -0.000022375 5 1 0.000016058 -0.000006926 -0.000040404 6 6 0.000160028 -0.000209404 0.000255368 7 1 -0.000040007 -0.000044984 -0.000049580 8 1 0.000004340 0.000068383 0.000001770 9 1 0.000012027 0.000088856 -0.000062430 10 6 -0.000068704 -0.000128774 0.000087390 11 1 -0.000029682 0.000075418 -0.000005272 12 1 0.000168663 0.000128285 -0.000150718 13 1 0.000010737 -0.000003013 0.000011945 14 6 0.000236648 0.000186860 -0.000277733 15 1 0.000021664 -0.000042337 -0.000009156 16 1 -0.000045022 0.000002369 0.000039942 17 6 -0.000164498 -0.000089238 0.000038794 18 1 -0.000006912 0.000011189 -0.000029269 19 1 0.000036104 -0.000031467 -0.000021755 20 6 -0.000019387 -0.000074392 -0.000006895 21 1 0.000035712 -0.000023487 0.000017942 22 1 0.000007019 0.000000826 0.000006626 23 1 -0.000002037 0.000001683 0.000012727 24 7 -0.000013605 0.000092917 -0.000067721 25 8 0.000190968 -0.000088079 0.000173023 26 8 -0.000008744 -0.000313110 0.000046029 27 16 -0.000140884 0.000230361 -0.000290828 28 16 -0.000199098 0.000367285 0.000268452 29 8 0.000127353 -0.000084874 -0.000031598 30 8 0.000199746 -0.000065434 0.000068209 31 9 -0.000068488 -0.000048966 0.000051662 32 9 -0.000056417 -0.000118264 -0.000163869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367285 RMS 0.000116120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214371 RMS 0.000058065 Search for a local minimum. Step number 25 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 DE= -2.73D-05 DEPred=-2.01D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 9.2762D-01 2.3686D-01 Trust test= 1.36D+00 RLast= 7.90D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00036 0.00184 0.00232 0.00275 0.00394 Eigenvalues --- 0.00427 0.00661 0.00736 0.00892 0.01242 Eigenvalues --- 0.01560 0.02179 0.02468 0.02767 0.03505 Eigenvalues --- 0.03611 0.04016 0.04198 0.04546 0.04737 Eigenvalues --- 0.04953 0.05208 0.05402 0.05450 0.05499 Eigenvalues --- 0.05572 0.05625 0.06121 0.06146 0.06332 Eigenvalues --- 0.06660 0.06704 0.07021 0.07418 0.08340 Eigenvalues --- 0.08645 0.09479 0.10065 0.10784 0.10964 Eigenvalues --- 0.11297 0.11574 0.12088 0.13078 0.13649 Eigenvalues --- 0.13907 0.14036 0.15740 0.15901 0.15985 Eigenvalues --- 0.16020 0.16060 0.16080 0.16404 0.16856 Eigenvalues --- 0.17930 0.18467 0.18860 0.20820 0.21740 Eigenvalues --- 0.24853 0.24867 0.25087 0.26230 0.29488 Eigenvalues --- 0.29790 0.30561 0.32741 0.33869 0.34128 Eigenvalues --- 0.34284 0.34365 0.34538 0.34621 0.34648 Eigenvalues --- 0.34670 0.34699 0.34706 0.34741 0.34780 Eigenvalues --- 0.35290 0.35864 0.36606 0.42437 0.45527 Eigenvalues --- 0.50283 0.81226 0.92708 1.00676 1.02690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.87017202D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34638 1.70920 -4.14878 1.51203 0.58118 Iteration 1 RMS(Cart)= 0.01526857 RMS(Int)= 0.00032054 Iteration 2 RMS(Cart)= 0.00034173 RMS(Int)= 0.00018640 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40572 -0.00008 0.00027 -0.00055 -0.00034 3.40538 R2 3.41089 -0.00020 0.00160 -0.00060 0.00101 3.41189 R3 3.41124 0.00005 -0.00083 -0.00006 -0.00096 3.41027 R4 3.42441 -0.00005 -0.00102 0.00040 -0.00064 3.42377 R5 2.06349 -0.00001 -0.00052 0.00000 -0.00042 2.06307 R6 2.06286 0.00000 -0.00017 0.00006 -0.00011 2.06275 R7 2.06284 0.00003 -0.00018 0.00002 -0.00015 2.06269 R8 4.84724 0.00002 -0.00286 -0.02243 -0.02517 4.82208 R9 2.06278 -0.00002 0.00005 -0.00004 0.00001 2.06279 R10 2.06208 0.00006 -0.00007 -0.00003 -0.00010 2.06198 R11 2.06290 -0.00001 -0.00006 -0.00018 -0.00023 2.06267 R12 2.05953 0.00007 -0.00026 0.00017 -0.00009 2.05944 R13 2.05502 0.00001 0.00021 0.00024 0.00033 2.05535 R14 2.06380 -0.00001 -0.00005 0.00002 -0.00002 2.06378 R15 5.11128 -0.00004 0.02625 -0.00814 0.01800 5.12928 R16 2.06054 0.00001 -0.00010 0.00040 0.00043 2.06097 R17 2.06876 0.00006 -0.00020 0.00013 -0.00007 2.06870 R18 2.89815 -0.00018 0.00096 -0.00059 0.00038 2.89853 R19 4.57798 0.00001 -0.01284 -0.01105 -0.02359 4.55439 R20 4.85336 -0.00002 0.02027 0.00975 0.03019 4.88356 R21 2.06775 0.00002 -0.00016 0.00014 -0.00003 2.06772 R22 2.06269 0.00008 0.00021 0.00037 0.00057 2.06326 R23 2.88599 -0.00002 -0.00030 0.00007 -0.00024 2.88575 R24 4.74482 0.00009 0.01670 0.01529 0.03190 4.77673 R25 2.06629 0.00004 -0.00038 0.00011 -0.00027 2.06602 R26 2.06608 0.00000 -0.00006 0.00005 -0.00001 2.06607 R27 2.06844 0.00002 -0.00001 0.00007 0.00006 2.06850 R28 3.01415 0.00004 0.00228 -0.00024 0.00206 3.01621 R29 3.00967 0.00007 0.00362 -0.00065 0.00271 3.01238 R30 2.73255 -0.00018 0.00041 -0.00068 -0.00034 2.73220 R31 2.73576 0.00013 -0.00025 0.00008 -0.00045 2.73531 R32 2.73733 0.00010 -0.00035 -0.00011 -0.00047 2.73686 R33 3.11887 -0.00004 0.00208 -0.00063 0.00145 3.12032 R34 2.73612 0.00021 -0.00071 0.00027 -0.00044 2.73568 R35 3.12145 0.00019 -0.00091 0.00042 -0.00048 3.12097 A1 1.90702 -0.00005 0.00264 0.00023 0.00307 1.91009 A2 1.89490 0.00008 -0.00129 0.00056 -0.00090 1.89400 A3 1.89931 -0.00001 -0.00066 0.00030 -0.00040 1.89891 A4 1.88983 -0.00001 -0.00212 0.00000 -0.00215 1.88768 A5 1.90798 0.00003 -0.00086 0.00027 -0.00084 1.90714 A6 1.96418 -0.00004 0.00236 -0.00132 0.00132 1.96550 A7 1.90404 -0.00005 -0.00173 -0.00002 -0.00207 1.90197 A8 1.91446 0.00003 0.00039 -0.00015 0.00028 1.91474 A9 1.91069 -0.00001 0.00111 -0.00009 0.00112 1.91181 A10 1.90949 0.00002 -0.00025 0.00028 0.00036 1.90985 A11 1.91398 0.00002 0.00064 -0.00002 0.00048 1.91446 A12 1.91113 0.00000 -0.00015 0.00000 -0.00018 1.91095 A13 2.56946 0.00007 0.00522 0.00386 0.00966 2.57912 A14 1.91226 0.00007 -0.00023 0.00060 0.00036 1.91262 A15 1.91583 -0.00003 -0.00174 -0.00054 -0.00228 1.91355 A16 1.90982 0.00004 0.00062 0.00013 0.00075 1.91056 A17 1.90922 -0.00001 -0.00038 0.00028 -0.00011 1.90911 A18 1.90961 -0.00003 0.00046 0.00049 0.00095 1.91056 A19 1.90705 -0.00004 0.00128 -0.00095 0.00033 1.90738 A20 1.92621 -0.00007 -0.00056 -0.00063 -0.00118 1.92503 A21 1.91758 0.00011 0.00162 0.00078 0.00233 1.91991 A22 1.88824 -0.00001 -0.00056 -0.00017 -0.00071 1.88753 A23 1.91710 0.00002 -0.00110 0.00065 -0.00037 1.91673 A24 1.90573 0.00001 0.00001 -0.00001 0.00000 1.90573 A25 1.90864 -0.00007 0.00061 -0.00066 -0.00009 1.90855 A26 2.98322 -0.00016 0.00183 0.00076 0.00266 2.98588 A27 1.85802 0.00005 -0.00148 0.00142 0.00037 1.85839 A28 1.84666 -0.00006 0.00047 -0.00052 -0.00013 1.84653 A29 1.99745 0.00007 0.00054 -0.00085 -0.00061 1.99684 A30 1.87672 0.00000 0.00084 -0.00024 0.00025 1.87697 A31 1.93529 -0.00005 -0.00107 0.00069 -0.00014 1.93515 A32 1.94284 -0.00001 0.00071 -0.00045 0.00032 1.94315 A33 2.24047 -0.00006 0.00880 0.00676 0.01487 2.25534 A34 2.63764 -0.00004 -0.00206 -0.00871 -0.01115 2.62649 A35 1.02596 0.00008 -0.00081 0.00001 -0.00102 1.02495 A36 1.91259 0.00005 -0.00049 -0.00001 -0.00060 1.91199 A37 1.92206 0.00005 -0.00159 0.00076 -0.00062 1.92144 A38 1.93814 -0.00016 -0.00023 0.00016 -0.00007 1.93806 A39 1.87123 -0.00002 0.00044 -0.00073 -0.00032 1.87091 A40 1.92011 0.00005 -0.00082 -0.00026 -0.00104 1.91907 A41 1.89849 0.00004 0.00272 0.00005 0.00265 1.90114 A42 2.37616 0.00009 -0.01408 -0.01146 -0.02579 2.35037 A43 1.93297 0.00001 0.00056 0.00037 0.00093 1.93390 A44 1.93358 0.00001 0.00130 -0.00064 0.00066 1.93424 A45 1.94512 -0.00001 -0.00183 0.00017 -0.00166 1.94347 A46 1.88171 0.00000 0.00021 0.00018 0.00039 1.88210 A47 1.88394 -0.00001 0.00017 -0.00012 0.00005 1.88399 A48 1.88424 0.00000 -0.00040 0.00004 -0.00035 1.88389 A49 2.39655 0.00012 -0.00194 -0.00315 -0.00463 2.39192 A50 1.70642 -0.00008 0.00626 0.00373 0.01014 1.71656 A51 2.16482 -0.00003 -0.00383 0.00056 -0.00357 2.16125 A52 2.01702 -0.00003 -0.00623 -0.00063 -0.00655 2.01047 A53 1.17004 -0.00003 -0.00332 0.00292 -0.00011 1.16993 A54 2.11733 -0.00001 0.00683 0.00604 0.01260 2.12994 A55 1.67273 -0.00008 -0.00529 -0.00430 -0.00930 1.66343 A56 1.88204 -0.00006 0.00005 0.00065 0.00093 1.88297 A57 2.03454 -0.00003 0.00238 0.00020 0.00260 2.03714 A58 1.78052 -0.00008 -0.00198 0.00026 -0.00190 1.77863 A59 2.09867 0.00007 -0.00045 -0.00037 -0.00104 2.09764 A60 1.81515 0.00010 -0.00080 -0.00033 -0.00104 1.81411 A61 1.80798 0.00001 0.00002 -0.00049 -0.00044 1.80753 A62 1.87547 0.00009 -0.00034 0.00049 -0.00009 1.87538 A63 2.04133 0.00004 -0.00146 0.00048 -0.00092 2.04041 A64 1.78419 -0.00007 0.00154 -0.00044 0.00130 1.78549 A65 2.09947 -0.00006 -0.00053 -0.00028 -0.00073 2.09874 A66 1.81098 0.00000 0.00105 -0.00047 0.00068 1.81165 A67 1.80716 -0.00001 0.00062 -0.00002 0.00044 1.80760 A68 1.58761 0.00005 -0.00249 0.00262 0.00048 1.58809 D1 -3.12108 0.00002 -0.00244 -0.00033 -0.00309 -3.12416 D2 -1.02978 0.00003 -0.00358 -0.00009 -0.00374 -1.03352 D3 1.06761 0.00003 -0.00285 -0.00023 -0.00309 1.06452 D4 1.10439 0.00001 -0.00066 -0.00078 -0.00172 1.10266 D5 -3.08750 0.00002 -0.00180 -0.00054 -0.00238 -3.08988 D6 -0.99011 0.00002 -0.00106 -0.00069 -0.00173 -0.99184 D7 -1.03890 0.00002 -0.00234 0.00031 -0.00253 -1.04143 D8 1.05240 0.00002 -0.00348 0.00054 -0.00319 1.04921 D9 -3.13340 0.00003 -0.00274 0.00040 -0.00254 -3.13594 D10 1.17846 -0.00007 -0.01010 -0.00310 -0.01319 1.16527 D11 -3.00786 -0.00005 -0.01181 -0.00271 -0.01451 -3.02237 D12 -0.91518 -0.00009 -0.01091 -0.00413 -0.01503 -0.93021 D13 -3.04383 0.00000 -0.01139 -0.00230 -0.01378 -3.05761 D14 -0.94697 0.00001 -0.01309 -0.00192 -0.01510 -0.96206 D15 1.14572 -0.00003 -0.01220 -0.00334 -0.01563 1.13009 D16 -0.89834 -0.00005 -0.01035 -0.00375 -0.01403 -0.91237 D17 1.19852 -0.00003 -0.01206 -0.00337 -0.01535 1.18317 D18 -2.99198 -0.00007 -0.01117 -0.00479 -0.01588 -3.00786 D19 -2.98028 -0.00003 -0.00631 -0.00083 -0.00707 -2.98735 D20 -0.86368 0.00002 -0.00700 0.00008 -0.00677 -0.87045 D21 1.21886 0.00000 -0.00565 -0.00036 -0.00595 1.21292 D22 1.23430 -0.00001 -0.00753 -0.00143 -0.00902 1.22528 D23 -2.93229 0.00004 -0.00822 -0.00051 -0.00872 -2.94101 D24 -0.84975 0.00002 -0.00687 -0.00095 -0.00790 -0.85764 D25 -0.87670 -0.00001 -0.00650 -0.00092 -0.00734 -0.88404 D26 1.23989 0.00004 -0.00719 0.00000 -0.00704 1.23285 D27 -2.96075 0.00002 -0.00584 -0.00045 -0.00622 -2.96696 D28 0.97424 0.00001 0.00397 0.00195 0.00552 0.97976 D29 -1.01902 0.00002 0.00347 0.00183 0.00514 -1.01388 D30 3.11854 0.00003 0.00189 0.00332 0.00522 3.12376 D31 3.05581 -0.00004 0.00627 0.00257 0.00851 3.06432 D32 1.06256 -0.00003 0.00577 0.00245 0.00813 1.07069 D33 -1.08306 -0.00002 0.00419 0.00394 0.00821 -1.07486 D34 -1.12680 -0.00006 0.00454 0.00190 0.00608 -1.12072 D35 -3.12005 -0.00006 0.00403 0.00178 0.00569 -3.11436 D36 1.01751 -0.00004 0.00245 0.00326 0.00578 1.02329 D37 0.52048 0.00003 0.00512 0.00023 0.00530 0.52578 D38 -1.57388 0.00001 0.00586 0.00025 0.00600 -1.56789 D39 2.61295 -0.00001 0.00581 0.00009 0.00570 2.61865 D40 0.02217 -0.00002 -0.00517 -0.00105 -0.00587 0.01630 D41 -1.41988 0.00010 0.00693 0.00555 0.01260 -1.40728 D42 -0.25764 0.00002 0.00303 0.00371 0.00674 -0.25090 D43 1.86441 0.00002 0.00266 0.00385 0.00654 1.87096 D44 -2.32765 0.00000 0.00237 0.00384 0.00626 -2.32139 D45 -0.61533 -0.00001 0.01141 0.00278 0.01422 -0.60111 D46 1.22347 0.00004 0.00284 -0.00102 0.00219 1.22567 D47 -0.41417 0.00002 -0.00659 -0.00573 -0.01261 -0.42678 D48 -3.08705 0.00000 0.00307 -0.00106 0.00233 -3.08472 D49 1.55850 -0.00002 -0.00636 -0.00577 -0.01248 1.54602 D50 -0.95938 -0.00005 0.00383 -0.00135 0.00279 -0.95659 D51 -2.59702 -0.00007 -0.00560 -0.00606 -0.01201 -2.60903 D52 1.19130 -0.00005 -0.00297 -0.00538 -0.00862 1.18267 D53 -0.86303 -0.00008 -0.00227 -0.00494 -0.00751 -0.87054 D54 -2.96705 -0.00006 -0.00448 -0.00561 -0.01038 -2.97742 D55 -2.98996 0.00003 -0.00531 -0.00361 -0.00868 -2.99864 D56 1.23890 0.00000 -0.00461 -0.00317 -0.00757 1.23133 D57 -0.86512 0.00002 -0.00682 -0.00385 -0.01043 -0.87555 D58 -0.90143 -0.00001 -0.00450 -0.00376 -0.00825 -0.90969 D59 -2.95576 -0.00004 -0.00380 -0.00332 -0.00714 -2.96290 D60 1.22341 -0.00003 -0.00601 -0.00399 -0.01000 1.21340 D61 0.75291 0.00000 -0.00390 0.00244 -0.00138 0.75152 D62 -2.58338 0.00000 0.00119 0.00998 0.01139 -2.57200 D63 -2.98717 -0.00002 -0.00649 -0.00812 -0.01486 -3.00202 D64 -0.04027 -0.00002 -0.00140 -0.00058 -0.00208 -0.04235 D65 -0.09148 -0.00002 0.00575 0.00536 0.01145 -0.08003 D66 2.03093 0.00001 0.01571 0.01343 0.02937 2.06030 D67 -2.07828 -0.00001 -0.00844 -0.00749 -0.01569 -2.09398 D68 0.04413 0.00002 0.00153 0.00058 0.00222 0.04635 D69 -1.54640 0.00005 -0.00795 0.00336 -0.00475 -1.55115 D70 2.65705 -0.00002 -0.00673 0.00338 -0.00349 2.65355 D71 0.58130 -0.00009 -0.00748 0.00407 -0.00352 0.57778 D72 1.04871 -0.00001 0.00254 -0.00242 0.00021 1.04892 D73 3.13591 0.00000 0.00401 -0.00236 0.00174 3.13764 D74 -1.04889 0.00000 0.00317 -0.00263 0.00063 -1.04826 D75 -3.11403 -0.00002 0.00122 -0.00250 -0.00129 -3.11532 D76 -1.02684 -0.00001 0.00269 -0.00245 0.00024 -1.02660 D77 1.07156 -0.00001 0.00185 -0.00271 -0.00087 1.07069 D78 -1.06919 0.00000 0.00287 -0.00350 -0.00072 -1.06991 D79 1.01800 0.00001 0.00434 -0.00344 0.00081 1.01881 D80 3.11640 0.00001 0.00350 -0.00371 -0.00030 3.11610 D81 1.19427 -0.00003 0.03582 0.01896 0.05484 1.24911 D82 -0.14349 0.00010 0.02407 0.01514 0.03945 -0.10405 D83 2.27914 0.00010 0.02593 0.01552 0.04167 2.32081 D84 -2.04881 0.00004 0.02575 0.01518 0.04107 -2.00773 D85 -3.05165 0.00010 0.01710 0.00602 0.02321 -3.02845 D86 -0.62902 0.00010 0.01896 0.00640 0.02543 -0.60359 D87 1.32622 0.00004 0.01878 0.00606 0.02483 1.35105 D88 0.06407 0.00003 0.00245 0.00106 0.00370 0.06778 D89 -2.35956 -0.00002 0.00520 0.00042 0.00590 -2.35366 D90 1.96408 0.00002 0.00411 0.00052 0.00495 1.96902 D91 3.04671 0.00005 0.00735 0.00658 0.01370 3.06041 D92 0.62308 0.00000 0.01009 0.00594 0.01590 0.63898 D93 -1.33647 0.00005 0.00901 0.00604 0.01495 -1.32153 D94 -0.18371 -0.00007 -0.03116 -0.02164 -0.05250 -0.23621 D95 -2.57499 -0.00002 -0.03451 -0.02233 -0.05664 -2.63163 D96 1.69767 -0.00015 -0.03368 -0.02125 -0.05471 1.64296 D97 1.10259 -0.00011 -0.01009 -0.00080 -0.01066 1.09193 D98 -2.78549 -0.00001 -0.01340 0.00025 -0.01303 -2.79852 D99 -0.77875 -0.00006 -0.01210 -0.00029 -0.01235 -0.79110 D100 -0.06019 -0.00003 -0.00184 -0.00067 -0.00261 -0.06280 D101 2.33491 0.00007 -0.00515 0.00038 -0.00498 2.32994 D102 -1.94153 0.00002 -0.00385 -0.00016 -0.00430 -1.94583 D103 -0.58765 -0.00002 -0.00590 -0.00490 -0.01071 -0.59837 D104 1.36117 0.00005 -0.00538 -0.00468 -0.01013 1.35103 D105 -2.71628 -0.00002 -0.00518 -0.00524 -0.01042 -2.72670 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.107414 0.001800 NO RMS Displacement 0.015255 0.001200 NO Predicted change in Energy=-1.710253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.544731 0.275079 -0.024090 2 6 0 -0.605725 -1.470273 0.420218 3 1 0 0.378750 -1.780718 0.775613 4 1 0 -1.342132 -1.623187 1.211310 5 1 0 -0.883660 -2.060288 -0.455037 6 6 0 -2.175175 0.809376 -0.586226 7 1 0 -2.878554 0.777019 0.247894 8 1 0 -2.114869 1.829129 -0.969739 9 1 0 -2.521775 0.145504 -1.380300 10 6 0 0.615864 0.478333 -1.390993 11 1 0 0.794363 1.536468 -1.581181 12 1 0 1.555216 -0.018160 -1.158434 13 1 0 0.176391 0.022783 -2.280953 14 6 0 -0.072806 1.233868 1.438974 15 1 0 0.875785 0.822339 1.785762 16 1 0 -0.827729 1.008726 2.199097 17 6 0 0.042414 2.744121 1.197076 18 1 0 -0.949246 3.158861 0.992493 19 1 0 0.660611 2.937068 0.318041 20 6 0 0.662605 3.446794 2.402717 21 1 0 1.665730 3.061080 2.603345 22 1 0 0.746716 4.522274 2.224932 23 1 0 0.058504 3.300247 3.303687 24 7 0 3.058823 0.963364 0.774353 25 8 0 3.135030 3.271488 -0.075476 26 8 0 2.555284 -1.135632 1.940904 27 16 0 3.946260 2.082640 0.062143 28 16 0 3.624342 -0.450395 1.246129 29 8 0 5.326407 2.188129 0.488287 30 8 0 4.971153 -0.473358 1.776501 31 9 0 4.060090 1.498243 -1.477982 32 9 0 3.755975 -1.270786 -0.181191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.802049 0.000000 3 H 2.391369 1.091729 0.000000 4 H 2.401140 1.091561 1.782157 0.000000 5 H 2.398860 1.091530 1.785032 1.782685 0.000000 6 C 1.805497 2.944979 3.884035 3.137270 3.149634 7 H 2.402634 3.200901 4.174989 3.008281 3.538930 8 H 2.403052 3.885299 4.721799 4.156030 4.111977 9 H 2.400999 3.086073 4.095282 3.352054 2.899146 10 C 1.804638 2.927427 3.139063 3.875838 3.093409 11 H 2.410147 3.873801 4.090347 4.727159 4.125605 12 H 2.404683 3.044739 2.869010 4.072643 3.257786 13 H 2.382667 3.183904 3.554738 4.148618 2.965950 14 C 1.811780 2.938409 3.119565 3.134611 3.885387 15 H 2.364936 3.052155 2.836080 3.351082 4.052945 16 H 2.358153 3.059270 3.356024 2.857849 4.057882 17 C 2.816408 4.334133 4.556855 4.581545 5.164246 18 H 3.084359 4.677006 5.119575 4.803147 5.416564 19 H 2.942123 4.586796 4.748297 5.060122 5.287343 20 C 4.172149 5.451286 5.482238 5.580603 6.394189 21 H 4.421691 5.518941 5.332910 5.738236 6.487026 22 H 4.976404 6.402867 6.477935 6.569430 7.291810 23 H 4.537580 5.613684 5.684182 5.529921 6.614455 24 N 3.754577 4.413265 3.835724 5.123434 5.118305 25 O 4.745708 6.059972 5.817751 6.757118 6.687434 26 O 3.932099 3.523698 2.551733 3.994981 4.292070 27 S 4.841870 5.785496 5.306760 6.559026 6.384313 28 S 4.418251 4.428967 3.539070 5.103187 5.080138 29 O 6.196173 6.969844 6.349301 7.714811 7.583129 30 O 5.850407 5.825368 4.878640 6.441980 6.463508 31 F 4.981397 5.846801 5.420567 6.794087 6.176587 32 F 4.572795 4.407484 3.546992 5.296597 4.714288 6 7 8 9 10 6 C 0.000000 7 H 1.091579 0.000000 8 H 1.091153 1.781230 0.000000 9 H 1.091518 1.782448 1.780091 0.000000 10 C 2.923549 3.871192 3.075550 3.155261 0.000000 11 H 3.215082 4.172841 2.987163 3.601653 1.089809 12 H 3.863684 4.718939 4.113101 4.086302 1.087644 13 H 3.003447 4.036908 3.198756 2.847163 1.092103 14 C 2.949844 3.082143 3.213449 3.889767 3.008956 15 H 3.864563 4.057358 4.189322 4.693129 3.205881 16 H 3.100544 2.840204 3.517287 4.053026 3.905640 17 C 3.441091 3.647258 3.191578 4.468864 3.487226 18 H 3.084693 3.154334 2.641443 4.145276 3.913542 19 H 3.658750 4.146857 3.254104 4.561225 2.994692 20 C 4.893133 4.930595 4.658827 5.945588 4.817280 21 H 5.476868 5.604962 5.345799 6.473423 4.871092 22 H 5.497787 5.574782 5.064348 6.544986 5.426371 23 H 5.130806 4.932632 5.014968 6.208862 5.505803 24 N 5.410140 5.963583 5.527974 6.037756 3.300307 25 O 5.875469 6.518446 5.517386 6.593465 3.984783 26 O 5.704971 6.004258 6.250759 6.200664 4.179447 27 S 6.285980 6.951060 6.153562 6.904246 3.972020 28 S 6.211195 6.692584 6.560857 6.710289 4.107053 29 O 7.702550 8.328890 7.591266 8.322133 5.352038 30 O 7.635305 8.094318 7.940717 8.154284 5.468754 31 F 6.336269 7.186348 6.204669 6.720148 3.593115 32 F 6.298386 6.956622 6.685663 6.546287 3.792536 11 12 13 14 15 11 H 0.000000 12 H 1.781707 0.000000 13 H 1.778429 1.778449 0.000000 14 C 3.156721 3.311277 3.920036 0.000000 15 H 3.442806 3.136296 4.203166 1.090616 0.000000 16 H 4.147312 4.243340 4.695869 1.094707 1.762824 17 C 3.121308 3.932835 4.418180 1.533837 2.175846 18 H 3.506584 4.581733 4.670920 2.161733 3.069096 19 H 2.363602 3.422523 3.934754 2.166860 2.583135 20 C 4.420198 5.048213 5.822114 2.523227 2.704412 21 H 4.538059 4.862603 5.941863 2.777944 2.510860 22 H 4.837748 5.719823 6.393253 3.478931 3.728143 23 H 5.245411 5.758688 6.476408 2.786452 3.018621 24 N 3.317343 2.638160 4.304416 3.212786 2.410080 25 O 3.279659 3.806625 4.916478 4.090925 3.816638 26 O 4.758786 3.443077 4.982483 3.573979 2.584268 27 S 3.596286 3.408850 4.893364 4.332317 3.739924 28 S 4.466552 3.201567 4.955055 4.067289 3.076625 29 O 5.024618 4.669185 6.235389 5.564704 4.832894 30 O 5.723548 4.526552 6.300700 5.335735 4.295457 31 F 3.267581 2.945502 4.231413 5.065507 4.609628 32 F 4.314139 2.714299 4.346923 4.853637 4.067625 16 17 18 19 20 16 H 0.000000 17 C 2.184672 0.000000 18 H 2.468550 1.094191 0.000000 19 H 3.077667 1.091833 1.759466 0.000000 20 C 2.864740 1.527075 2.160949 2.146090 0.000000 21 H 3.254676 2.170993 3.072866 2.499652 1.093292 22 H 3.850268 2.171257 2.500818 2.481235 1.093316 23 H 2.693807 2.178840 2.525305 3.067330 1.094605 24 N 4.139715 3.528244 4.575195 3.139291 3.815869 25 O 5.098748 3.385524 4.223098 2.527734 3.505005 26 O 4.013691 4.681910 5.623512 4.776019 4.979371 27 S 5.339553 4.118936 5.098017 3.404558 4.256946 28 S 4.781017 4.799745 5.831704 4.595646 5.029679 29 O 6.495480 5.360232 6.370273 4.728588 5.196184 30 O 6.000183 5.914421 6.989908 5.686729 5.858611 31 F 6.136067 4.984964 5.827037 4.105165 5.513582 32 F 5.645555 5.640003 6.567984 5.247528 6.204924 21 22 23 24 25 21 H 0.000000 22 H 1.767165 0.000000 23 H 1.769423 1.769379 0.000000 24 N 3.112286 4.485070 4.567325 0.000000 25 O 3.062547 3.544063 4.569965 2.460784 0.000000 26 O 4.340798 5.946721 5.269546 2.453605 4.881046 27 S 3.551882 4.567991 5.206229 1.596110 1.445819 28 S 4.243660 5.828055 5.569207 1.594083 3.979759 29 O 4.316951 5.425655 6.075697 2.593034 2.508711 30 O 4.909352 6.557690 6.380166 2.593353 4.563447 31 F 4.983237 5.816768 6.490322 2.522231 2.442777 32 F 5.557682 6.957343 6.834472 2.527947 4.585740 26 27 28 29 30 26 O 0.000000 27 S 3.977667 0.000000 28 S 1.447463 2.814555 0.000000 29 O 4.564714 1.448287 3.230041 0.000000 30 O 2.510390 3.243849 1.447660 2.978123 0.000000 31 F 4.570615 1.651201 3.377551 2.438384 3.912660 32 F 2.441969 3.367624 1.651548 3.857273 2.438259 31 32 31 F 0.000000 32 F 3.072731 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.630646 -0.455931 -0.362067 2 6 0 -2.741872 -2.197816 0.086092 3 1 0 -1.754755 -2.549208 0.392683 4 1 0 -3.444023 -2.321098 0.912705 5 1 0 -3.086882 -2.774717 -0.773903 6 6 0 -4.263324 0.146130 -0.843425 7 1 0 -4.925398 0.141880 0.024438 8 1 0 -4.179839 1.162992 -1.230255 9 1 0 -4.675907 -0.501822 -1.618888 10 6 0 -1.531532 -0.299195 -1.784776 11 1 0 -1.318965 0.750879 -1.984384 12 1 0 -0.603217 -0.834452 -1.598495 13 1 0 -2.032901 -0.735037 -2.651586 14 6 0 -2.047753 0.480656 1.075148 15 1 0 -1.101058 0.029764 1.374994 16 1 0 -2.772903 0.286014 1.871801 17 6 0 -1.882158 1.985145 0.826660 18 1 0 -2.864679 2.440850 0.670969 19 1 0 -1.300655 2.153431 -0.081983 20 6 0 -1.174626 2.660019 1.999647 21 1 0 -0.179657 2.232844 2.150799 22 1 0 -1.054919 3.731315 1.817074 23 1 0 -1.739058 2.537481 2.929465 24 7 0 1.033347 0.081538 0.256905 25 8 0 1.163043 2.385593 -0.597477 26 8 0 0.501508 -1.996269 1.448560 27 16 0 1.930137 1.163999 -0.499145 28 16 0 1.562424 -1.355018 0.701297 29 8 0 3.332825 1.211711 -0.141760 30 8 0 2.931669 -1.434398 1.164532 31 9 0 1.943485 0.577324 -2.042550 32 9 0 1.589331 -2.178363 -0.730132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014676 0.2834195 0.2386770 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.5862550719 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.5151139859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.5387552527 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000157 -0.000680 -0.000908 Ang= -0.13 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17875443. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 2423 1033. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 5.24D-13 for 1704 1687. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62403222 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000478128 -0.000140339 -0.000159485 2 6 -0.000287613 0.000193090 0.000050292 3 1 0.000018356 -0.000004530 0.000145581 4 1 -0.000041196 -0.000021024 0.000008158 5 1 0.000024159 0.000002855 -0.000080141 6 6 0.000393153 -0.000335491 0.000470740 7 1 -0.000043928 -0.000042803 -0.000076998 8 1 -0.000071595 0.000085027 -0.000083508 9 1 -0.000019745 0.000031188 -0.000051961 10 6 0.000156908 0.000041527 0.000066467 11 1 0.000125415 0.000242018 0.000007376 12 1 0.000101546 0.000087852 -0.000017293 13 1 0.000052975 -0.000033406 -0.000002523 14 6 0.000469431 0.000247889 -0.000223058 15 1 -0.000121916 -0.000000422 -0.000023532 16 1 -0.000090970 0.000058726 0.000051086 17 6 -0.000287926 -0.000229477 -0.000020915 18 1 -0.000000782 0.000041900 -0.000036339 19 1 0.000060150 -0.000011205 0.000124894 20 6 -0.000065683 -0.000049889 0.000046532 21 1 0.000070103 -0.000053454 -0.000002495 22 1 0.000020711 -0.000009152 -0.000048196 23 1 0.000042713 0.000016935 0.000037225 24 7 0.000698983 -0.000008269 -0.000093125 25 8 0.000046830 -0.000305691 0.000094094 26 8 -0.000317012 -0.000333585 0.000120364 27 16 -0.000700127 0.000073005 -0.000694822 28 16 -0.000340384 0.000849380 0.000083479 29 8 0.000330312 -0.000219531 0.000171086 30 8 0.000399346 -0.000106541 0.000115287 31 9 -0.000070547 0.000043960 0.000306210 32 9 -0.000073540 -0.000110542 -0.000284482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849380 RMS 0.000224527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420064 RMS 0.000113844 Search for a local minimum. Step number 26 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -1.16D-05 DEPred=-1.71D-05 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 9.2762D-01 5.3435D-01 Trust test= 6.78D-01 RLast= 1.78D-01 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00169 0.00212 0.00278 0.00385 Eigenvalues --- 0.00420 0.00617 0.00730 0.00888 0.01255 Eigenvalues --- 0.01577 0.02179 0.02516 0.02743 0.03462 Eigenvalues --- 0.03606 0.04010 0.04198 0.04602 0.04709 Eigenvalues --- 0.04949 0.05142 0.05283 0.05453 0.05507 Eigenvalues --- 0.05552 0.05640 0.06107 0.06156 0.06350 Eigenvalues --- 0.06695 0.06799 0.06988 0.07420 0.08322 Eigenvalues --- 0.08646 0.09479 0.10184 0.10773 0.11014 Eigenvalues --- 0.11275 0.11583 0.12049 0.13217 0.13683 Eigenvalues --- 0.13917 0.14031 0.15698 0.15891 0.15985 Eigenvalues --- 0.16028 0.16059 0.16078 0.16387 0.16899 Eigenvalues --- 0.17764 0.18495 0.18887 0.21057 0.21749 Eigenvalues --- 0.24785 0.24877 0.25088 0.26222 0.29465 Eigenvalues --- 0.29690 0.30508 0.32751 0.33888 0.34118 Eigenvalues --- 0.34279 0.34361 0.34538 0.34618 0.34648 Eigenvalues --- 0.34669 0.34698 0.34705 0.34741 0.34765 Eigenvalues --- 0.35354 0.35849 0.36608 0.42632 0.45585 Eigenvalues --- 0.51117 0.81501 0.92781 1.00689 1.02952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-5.06855768D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69311 0.22621 0.58094 -1.37207 0.87181 Iteration 1 RMS(Cart)= 0.00449900 RMS(Int)= 0.00008910 Iteration 2 RMS(Cart)= 0.00001880 RMS(Int)= 0.00008730 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40538 -0.00010 0.00020 -0.00030 -0.00014 3.40524 R2 3.41189 -0.00040 -0.00020 -0.00066 -0.00087 3.41103 R3 3.41027 0.00024 0.00027 0.00029 0.00053 3.41080 R4 3.42377 -0.00008 -0.00011 0.00023 0.00010 3.42386 R5 2.06307 0.00015 -0.00004 0.00023 0.00018 2.06325 R6 2.06275 0.00003 0.00000 0.00004 0.00004 2.06279 R7 2.06269 0.00006 0.00007 0.00004 0.00010 2.06279 R8 4.82208 0.00007 0.01185 -0.00653 0.00534 4.82741 R9 2.06279 -0.00003 0.00000 -0.00006 -0.00006 2.06273 R10 2.06198 0.00010 0.00006 0.00010 0.00016 2.06214 R11 2.06267 0.00003 0.00005 0.00001 0.00006 2.06273 R12 2.05944 0.00025 0.00000 0.00035 0.00036 2.05980 R13 2.05535 -0.00012 -0.00006 0.00003 -0.00005 2.05530 R14 2.06378 -0.00001 -0.00003 -0.00001 -0.00004 2.06374 R15 5.12928 -0.00017 -0.00472 0.00395 -0.00079 5.12849 R16 2.06097 -0.00007 -0.00021 0.00010 -0.00008 2.06089 R17 2.06870 0.00009 0.00005 0.00007 0.00012 2.06882 R18 2.89853 -0.00037 -0.00007 -0.00046 -0.00050 2.89803 R19 4.55439 0.00022 0.00726 -0.00218 0.00521 4.55960 R20 4.88356 -0.00011 -0.00861 0.00271 -0.00579 4.87777 R21 2.06772 0.00003 0.00000 -0.00002 -0.00002 2.06770 R22 2.06326 -0.00006 -0.00013 0.00005 -0.00010 2.06317 R23 2.88575 -0.00001 0.00001 0.00006 0.00007 2.88582 R24 4.77673 0.00000 -0.00525 -0.00105 -0.00630 4.77043 R25 2.06602 0.00007 0.00005 0.00010 0.00014 2.06617 R26 2.06607 0.00000 -0.00001 0.00006 0.00005 2.06611 R27 2.06850 0.00001 -0.00002 0.00002 0.00000 2.06850 R28 3.01621 -0.00042 -0.00031 -0.00029 -0.00061 3.01560 R29 3.01238 -0.00030 -0.00042 -0.00039 -0.00093 3.01145 R30 2.73220 -0.00025 0.00019 -0.00031 -0.00014 2.73206 R31 2.73531 0.00041 0.00019 0.00017 0.00022 2.73553 R32 2.73686 0.00035 0.00013 0.00001 0.00014 2.73700 R33 3.12032 -0.00031 -0.00024 -0.00032 -0.00057 3.11975 R34 2.73568 0.00042 0.00012 0.00014 0.00025 2.73594 R35 3.12097 0.00019 0.00034 0.00039 0.00075 3.12172 A1 1.91009 -0.00024 -0.00065 -0.00042 -0.00101 1.90908 A2 1.89400 0.00020 0.00043 0.00066 0.00106 1.89506 A3 1.89891 0.00006 0.00009 -0.00036 -0.00030 1.89861 A4 1.88768 0.00012 0.00039 0.00031 0.00068 1.88836 A5 1.90714 0.00012 -0.00010 0.00064 0.00047 1.90761 A6 1.96550 -0.00026 -0.00018 -0.00083 -0.00092 1.96458 A7 1.90197 -0.00009 0.00074 -0.00002 0.00060 1.90257 A8 1.91474 0.00003 -0.00005 -0.00014 -0.00018 1.91456 A9 1.91181 0.00000 -0.00034 0.00008 -0.00021 1.91161 A10 1.90985 0.00004 -0.00010 -0.00011 -0.00009 1.90977 A11 1.91446 0.00002 -0.00020 0.00010 -0.00016 1.91430 A12 1.91095 0.00001 -0.00004 0.00009 0.00003 1.91098 A13 2.57912 0.00003 -0.00354 0.00286 -0.00045 2.57867 A14 1.91262 0.00008 0.00008 0.00023 0.00031 1.91293 A15 1.91355 0.00012 0.00034 0.00010 0.00044 1.91400 A16 1.91056 -0.00001 -0.00004 -0.00008 -0.00012 1.91045 A17 1.90911 -0.00005 -0.00004 0.00020 0.00015 1.90926 A18 1.91056 -0.00006 -0.00022 -0.00001 -0.00023 1.91034 A19 1.90738 -0.00008 -0.00013 -0.00044 -0.00056 1.90682 A20 1.92503 0.00004 0.00015 0.00006 0.00021 1.92524 A21 1.91991 0.00003 -0.00069 0.00048 -0.00022 1.91969 A22 1.88753 0.00002 0.00034 -0.00029 0.00005 1.88758 A23 1.91673 0.00003 -0.00017 0.00003 -0.00013 1.91660 A24 1.90573 0.00002 0.00003 0.00035 0.00038 1.90610 A25 1.90855 -0.00014 0.00036 -0.00064 -0.00028 1.90828 A26 2.98588 0.00006 0.00038 -0.00317 -0.00274 2.98314 A27 1.85839 0.00006 -0.00023 0.00015 0.00003 1.85842 A28 1.84653 0.00003 0.00000 -0.00015 -0.00018 1.84635 A29 1.99684 -0.00005 0.00059 0.00004 0.00058 1.99742 A30 1.87697 -0.00002 -0.00022 0.00017 -0.00018 1.87679 A31 1.93515 0.00003 -0.00002 0.00006 0.00017 1.93532 A32 1.94315 -0.00003 -0.00017 -0.00025 -0.00046 1.94270 A33 2.25534 -0.00003 -0.00433 0.00083 -0.00378 2.25156 A34 2.62649 -0.00003 0.00355 -0.00033 0.00318 2.62966 A35 1.02495 0.00003 0.00037 -0.00005 0.00027 1.02522 A36 1.91199 0.00008 0.00009 0.00025 0.00025 1.91224 A37 1.92144 -0.00004 0.00005 -0.00006 0.00021 1.92165 A38 1.93806 -0.00011 -0.00015 -0.00001 -0.00019 1.93787 A39 1.87091 -0.00001 0.00007 -0.00008 -0.00005 1.87086 A40 1.91907 0.00004 0.00029 0.00008 0.00041 1.91949 A41 1.90114 0.00004 -0.00033 -0.00018 -0.00063 1.90051 A42 2.35037 0.00006 0.00610 0.00346 0.00963 2.36000 A43 1.93390 -0.00005 -0.00017 -0.00007 -0.00023 1.93367 A44 1.93424 -0.00006 0.00007 -0.00017 -0.00011 1.93414 A45 1.94347 0.00009 0.00019 0.00011 0.00030 1.94377 A46 1.88210 0.00003 -0.00012 0.00013 0.00001 1.88211 A47 1.88399 -0.00002 0.00001 -0.00005 -0.00004 1.88394 A48 1.88389 0.00001 0.00001 0.00006 0.00007 1.88396 A49 2.39192 0.00002 0.00137 0.00032 0.00202 2.39394 A50 1.71656 -0.00002 -0.00319 0.00089 -0.00227 1.71429 A51 2.16125 0.00001 0.00085 -0.00041 0.00023 2.16148 A52 2.01047 0.00007 0.00162 -0.00144 0.00063 2.01110 A53 1.16993 0.00000 -0.00045 -0.00062 -0.00099 1.16894 A54 2.12994 -0.00005 -0.00281 -0.00158 -0.00447 2.12547 A55 1.66343 -0.00008 0.00260 -0.00111 0.00157 1.66500 A56 1.88297 -0.00004 -0.00059 0.00035 0.00007 1.88304 A57 2.03714 -0.00027 -0.00064 -0.00054 -0.00129 2.03585 A58 1.77863 -0.00008 0.00022 0.00012 0.00027 1.77890 A59 2.09764 0.00024 0.00048 0.00027 0.00063 2.09827 A60 1.81411 0.00010 0.00045 -0.00001 0.00037 1.81448 A61 1.80753 0.00005 0.00029 -0.00019 0.00012 1.80765 A62 1.87538 0.00006 0.00025 0.00030 0.00049 1.87586 A63 2.04041 0.00009 0.00011 0.00013 0.00026 2.04067 A64 1.78549 -0.00016 -0.00045 -0.00037 -0.00076 1.78473 A65 2.09874 -0.00003 0.00009 0.00006 0.00018 2.09892 A66 1.81165 0.00007 -0.00015 -0.00011 -0.00024 1.81141 A67 1.80760 -0.00007 -0.00002 -0.00019 -0.00026 1.80733 A68 1.58809 -0.00010 -0.00128 0.00105 -0.00010 1.58799 D1 -3.12416 0.00002 0.00127 0.00175 0.00289 -3.12127 D2 -1.03352 0.00003 0.00156 0.00151 0.00304 -1.03048 D3 1.06452 0.00006 0.00127 0.00158 0.00285 1.06736 D4 1.10266 -0.00011 0.00092 0.00123 0.00203 1.10470 D5 -3.08988 -0.00010 0.00122 0.00099 0.00218 -3.08769 D6 -0.99184 -0.00007 0.00092 0.00107 0.00199 -0.98985 D7 -1.04143 0.00005 0.00082 0.00206 0.00269 -1.03874 D8 1.04921 0.00007 0.00111 0.00182 0.00284 1.05205 D9 -3.13594 0.00009 0.00082 0.00190 0.00264 -3.13329 D10 1.16527 -0.00011 0.00256 -0.00421 -0.00166 1.16361 D11 -3.02237 -0.00004 0.00276 -0.00377 -0.00101 -3.02338 D12 -0.93021 -0.00008 0.00280 -0.00429 -0.00150 -0.93172 D13 -3.05761 0.00007 0.00293 -0.00347 -0.00057 -3.05817 D14 -0.96206 0.00013 0.00314 -0.00303 0.00009 -0.96198 D15 1.13009 0.00009 0.00317 -0.00355 -0.00041 1.12969 D16 -0.91237 -0.00011 0.00289 -0.00390 -0.00098 -0.91335 D17 1.18317 -0.00004 0.00310 -0.00346 -0.00032 1.18284 D18 -3.00786 -0.00008 0.00314 -0.00399 -0.00081 -3.00868 D19 -2.98735 0.00002 0.00117 0.00244 0.00363 -2.98371 D20 -0.87045 0.00011 0.00060 0.00283 0.00346 -0.86699 D21 1.21292 -0.00004 0.00084 0.00216 0.00302 1.21594 D22 1.22528 0.00013 0.00149 0.00240 0.00386 1.22914 D23 -2.94101 0.00021 0.00092 0.00279 0.00369 -2.93732 D24 -0.85764 0.00006 0.00116 0.00212 0.00325 -0.85439 D25 -0.88404 0.00006 0.00146 0.00191 0.00339 -0.88066 D26 1.23285 0.00014 0.00089 0.00230 0.00321 1.23607 D27 -2.96696 0.00000 0.00113 0.00163 0.00278 -2.96419 D28 0.97976 0.00006 -0.00014 -0.00160 -0.00189 0.97787 D29 -1.01388 0.00005 0.00021 -0.00179 -0.00162 -1.01550 D30 3.12376 0.00010 0.00006 -0.00139 -0.00128 3.12249 D31 3.06432 -0.00012 -0.00093 -0.00194 -0.00302 3.06131 D32 1.07069 -0.00014 -0.00058 -0.00213 -0.00274 1.06794 D33 -1.07486 -0.00008 -0.00073 -0.00174 -0.00240 -1.07726 D34 -1.12072 -0.00006 -0.00062 -0.00166 -0.00243 -1.12315 D35 -3.11436 -0.00007 -0.00027 -0.00184 -0.00216 -3.11651 D36 1.02329 -0.00002 -0.00043 -0.00145 -0.00181 1.02148 D37 0.52578 -0.00003 -0.00423 0.00073 -0.00354 0.52224 D38 -1.56789 -0.00004 -0.00456 0.00099 -0.00363 -1.57152 D39 2.61865 -0.00008 -0.00432 0.00089 -0.00352 2.61513 D40 0.01630 -0.00002 0.00438 -0.00160 0.00292 0.01922 D41 -1.40728 0.00006 -0.00016 -0.00057 -0.00073 -1.40801 D42 -0.25090 -0.00006 -0.00114 0.00161 0.00046 -0.25044 D43 1.87096 0.00003 -0.00152 0.00201 0.00049 1.87145 D44 -2.32139 -0.00001 -0.00136 0.00206 0.00070 -2.32069 D45 -0.60111 -0.00013 -0.00437 -0.00329 -0.00766 -0.60878 D46 1.22567 -0.00007 -0.00111 -0.00053 -0.00152 1.22415 D47 -0.42678 -0.00005 0.00356 -0.00163 0.00181 -0.42496 D48 -3.08472 -0.00002 -0.00132 -0.00055 -0.00179 -3.08651 D49 1.54602 0.00000 0.00335 -0.00166 0.00154 1.54756 D50 -0.95659 -0.00006 -0.00168 -0.00071 -0.00237 -0.95896 D51 -2.60903 -0.00004 0.00299 -0.00182 0.00096 -2.60807 D52 1.18267 -0.00003 0.00362 -0.00358 -0.00006 1.18261 D53 -0.87054 -0.00005 0.00346 -0.00360 -0.00027 -0.87081 D54 -2.97742 0.00000 0.00394 -0.00332 0.00050 -2.97692 D55 -2.99864 0.00003 0.00373 -0.00332 0.00052 -2.99812 D56 1.23133 0.00001 0.00356 -0.00334 0.00031 1.23164 D57 -0.87555 0.00006 0.00405 -0.00306 0.00108 -0.87447 D58 -0.90969 -0.00001 0.00333 -0.00323 0.00011 -0.90958 D59 -2.96290 -0.00002 0.00317 -0.00325 -0.00010 -2.96300 D60 1.21340 0.00003 0.00365 -0.00297 0.00067 1.21407 D61 0.75152 -0.00008 0.00140 -0.00465 -0.00322 0.74830 D62 -2.57200 -0.00004 -0.00412 0.00067 -0.00343 -2.57543 D63 -3.00202 -0.00010 0.00571 -0.00502 0.00065 -3.00137 D64 -0.04235 -0.00007 0.00018 0.00030 0.00043 -0.04193 D65 -0.08003 0.00006 -0.00429 0.00236 -0.00178 -0.08181 D66 2.06030 0.00004 -0.00852 0.00122 -0.00722 2.05308 D67 -2.09398 0.00008 0.00404 0.00080 0.00498 -2.08900 D68 0.04635 0.00006 -0.00018 -0.00035 -0.00046 0.04589 D69 -1.55115 0.00008 0.00182 0.00254 0.00423 -1.54692 D70 2.65355 0.00001 0.00165 0.00232 0.00385 2.65740 D71 0.57778 -0.00005 0.00145 0.00237 0.00372 0.58150 D72 1.04892 -0.00005 0.00036 -0.00061 -0.00015 1.04877 D73 3.13764 -0.00008 0.00014 -0.00060 -0.00037 3.13727 D74 -1.04826 -0.00005 0.00033 -0.00057 -0.00014 -1.04840 D75 -3.11532 0.00002 0.00056 -0.00024 0.00031 -3.11500 D76 -1.02660 -0.00002 0.00034 -0.00024 0.00010 -1.02650 D77 1.07069 0.00001 0.00053 -0.00021 0.00032 1.07101 D78 -1.06991 0.00005 0.00061 -0.00040 0.00012 -1.06979 D79 1.01881 0.00002 0.00039 -0.00040 -0.00009 1.01872 D80 3.11610 0.00005 0.00058 -0.00036 0.00013 3.11623 D81 1.24911 -0.00004 -0.01630 0.00281 -0.01339 1.23572 D82 -0.10405 0.00010 -0.01180 0.00926 -0.00253 -0.10658 D83 2.32081 0.00014 -0.01241 0.00950 -0.00284 2.31796 D84 -2.00773 0.00004 -0.01219 0.00911 -0.00308 -2.01081 D85 -3.02845 0.00007 -0.00490 0.00280 -0.00216 -3.03061 D86 -0.60359 0.00011 -0.00550 0.00303 -0.00248 -0.60607 D87 1.35105 0.00000 -0.00529 0.00264 -0.00271 1.34834 D88 0.06778 0.00010 -0.00041 -0.00044 -0.00075 0.06703 D89 -2.35366 -0.00001 -0.00095 -0.00101 -0.00185 -2.35551 D90 1.96902 0.00013 -0.00067 -0.00061 -0.00116 1.96786 D91 3.06041 0.00013 -0.00458 0.00399 -0.00062 3.05979 D92 0.63898 0.00002 -0.00512 0.00342 -0.00173 0.63725 D93 -1.32153 0.00016 -0.00485 0.00382 -0.00104 -1.32257 D94 -0.23621 -0.00004 0.01492 -0.00601 0.00894 -0.22727 D95 -2.63163 0.00018 0.01612 -0.00586 0.01022 -2.62142 D96 1.64296 -0.00010 0.01513 -0.00575 0.00943 1.65239 D97 1.09193 -0.00014 0.00167 -0.00068 0.00111 1.09304 D98 -2.79852 0.00004 0.00224 -0.00004 0.00231 -2.79621 D99 -0.79110 -0.00001 0.00215 -0.00034 0.00188 -0.78922 D100 -0.06280 -0.00010 0.00011 0.00049 0.00052 -0.06228 D101 2.32994 0.00008 0.00068 0.00113 0.00172 2.33165 D102 -1.94583 0.00003 0.00058 0.00083 0.00129 -1.94454 D103 -0.59837 0.00002 0.00282 0.00171 0.00460 -0.59377 D104 1.35103 0.00005 0.00288 0.00187 0.00478 1.35581 D105 -2.72670 0.00002 0.00290 0.00179 0.00473 -2.72197 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.029185 0.001800 NO RMS Displacement 0.004501 0.001200 NO Predicted change in Energy=-6.579349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.543865 0.276157 -0.024518 2 6 0 -0.604192 -1.469336 0.419016 3 1 0 0.379290 -1.779278 0.777878 4 1 0 -1.343325 -1.623261 1.207393 5 1 0 -0.878396 -2.059266 -0.457540 6 6 0 -2.174448 0.807963 -0.587138 7 1 0 -2.878758 0.772905 0.246048 8 1 0 -2.116182 1.828305 -0.969640 9 1 0 -2.518942 0.144531 -1.382538 10 6 0 0.618486 0.482729 -1.389801 11 1 0 0.798706 1.541421 -1.576311 12 1 0 1.556921 -0.015697 -1.157802 13 1 0 0.179607 0.030338 -2.281639 14 6 0 -0.073769 1.234208 1.439681 15 1 0 0.873710 0.821699 1.788210 16 1 0 -0.830347 1.009314 2.198323 17 6 0 0.042794 2.744347 1.199407 18 1 0 -0.948135 3.160142 0.993485 19 1 0 0.662732 2.937930 0.321803 20 6 0 0.662131 3.445181 2.406603 21 1 0 1.664699 3.058148 2.607888 22 1 0 0.747602 4.520754 2.229879 23 1 0 0.056991 3.298397 3.306837 24 7 0 3.057326 0.963412 0.771586 25 8 0 3.131381 3.266621 -0.090920 26 8 0 2.555065 -1.130210 1.948552 27 16 0 3.943760 2.079502 0.053871 28 16 0 3.623000 -0.447830 1.249011 29 8 0 5.323205 2.187831 0.481827 30 8 0 4.971117 -0.469243 1.776489 31 9 0 4.060222 1.486700 -1.482520 32 9 0 3.751526 -1.274281 -0.175551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801973 0.000000 3 H 2.391834 1.091825 0.000000 4 H 2.400944 1.091581 1.782197 0.000000 5 H 2.398671 1.091584 1.785056 1.782768 0.000000 6 C 1.805037 2.943491 3.883125 3.134000 3.149214 7 H 2.402435 3.198627 4.172692 3.003889 3.538033 8 H 2.403040 3.884445 4.721849 4.153323 4.111882 9 H 2.400515 3.084871 4.094897 3.348866 2.898919 10 C 1.804918 2.928706 3.142090 3.876767 3.093785 11 H 2.410695 3.874804 4.092085 4.727845 4.126654 12 H 2.404747 3.044639 2.871218 4.073063 3.255351 13 H 2.382946 3.186988 3.560229 4.150549 2.968695 14 C 1.811831 2.938070 3.118389 3.135421 3.885080 15 H 2.364977 3.050856 2.833779 3.351182 4.051324 16 H 2.358096 3.059540 3.355166 2.859291 4.058584 17 C 2.816758 4.333904 4.555667 4.582292 5.164181 18 H 3.084985 4.677646 5.119220 4.804464 5.417800 19 H 2.942932 4.586778 4.747673 5.060929 5.287194 20 C 4.172229 5.450372 5.479756 5.581135 6.393394 21 H 4.421175 5.516986 5.329344 5.738048 6.484760 22 H 4.976625 6.402168 6.475675 6.570113 7.291280 23 H 4.537938 5.613194 5.681751 5.530937 6.614380 24 N 3.751623 4.410133 3.833310 5.123137 5.112459 25 O 4.738640 6.053414 5.812909 6.754225 6.676660 26 O 3.933731 3.526384 2.554557 3.998732 4.294307 27 S 4.837042 5.780264 5.302813 6.557007 6.375275 28 S 4.416876 4.427360 3.537849 5.103700 5.076574 29 O 6.191396 6.965116 6.345699 7.713202 7.574965 30 O 5.849296 5.824687 4.878349 6.444207 6.460329 31 F 4.978835 5.840440 5.415282 6.790126 6.165582 32 F 4.569141 4.400435 3.540625 5.290730 4.704454 6 7 8 9 10 6 C 0.000000 7 H 1.091550 0.000000 8 H 1.091238 1.781373 0.000000 9 H 1.091549 1.782306 1.779830 0.000000 10 C 2.924128 3.871811 3.076608 3.155612 0.000000 11 H 3.218085 4.175566 2.991141 3.604946 1.089997 12 H 3.863571 4.718891 4.114296 4.085197 1.087617 13 H 3.002933 4.036607 3.197604 2.846680 1.092084 14 C 2.950005 3.083103 3.213912 3.889883 3.008307 15 H 3.864418 4.057297 4.190280 4.692791 3.206212 16 H 3.099345 2.839587 3.515695 4.052378 3.905259 17 C 3.443471 3.651157 3.194539 4.470792 3.485734 18 H 3.087873 3.159884 2.644236 4.148111 3.911892 19 H 3.662311 4.151533 3.259058 4.564089 2.993252 20 C 4.895262 4.934264 4.661795 5.947362 4.815674 21 H 5.478191 5.607462 5.348485 6.474219 4.869175 22 H 5.500798 5.579646 5.068281 6.547610 5.424426 23 H 5.132701 4.936108 5.017181 6.210679 5.504695 24 N 5.407564 5.962346 5.526762 6.033703 3.294023 25 O 5.868820 6.515668 5.511607 6.583454 3.968851 26 O 5.705657 6.003899 6.252136 6.202150 4.182883 27 S 6.281733 6.949164 6.150901 6.897384 3.961227 28 S 6.209578 6.690963 6.560596 6.708158 4.105652 29 O 7.698150 8.326452 7.588181 8.315659 5.342728 30 O 7.633942 8.093560 7.940387 8.152125 5.465989 31 F 6.335101 7.186578 6.207069 6.715416 3.586377 32 F 6.294625 6.951933 6.684804 6.541300 3.791757 11 12 13 14 15 11 H 0.000000 12 H 1.781756 0.000000 13 H 1.778805 1.778235 0.000000 14 C 3.154647 3.311847 3.919404 0.000000 15 H 3.441457 3.137993 4.203772 1.090574 0.000000 16 H 4.145457 4.244205 4.695579 1.094772 1.762726 17 C 3.118180 3.932793 4.416135 1.533570 2.175703 18 H 3.503650 4.581407 4.668395 2.161672 3.069042 19 H 2.360416 3.422384 3.932609 2.166737 2.583272 20 C 4.416623 5.048100 5.820103 2.522873 2.703671 21 H 4.534085 4.862156 5.939748 2.777361 2.509829 22 H 4.833851 5.719333 6.390638 3.478570 3.727464 23 H 5.242350 5.758993 6.475052 2.786439 3.017828 24 N 3.308788 2.632947 4.298148 3.213011 2.412838 25 O 3.259458 3.793517 4.897524 4.092240 3.821760 26 O 4.758894 3.447879 4.988405 3.572141 2.581204 27 S 3.583070 3.399267 4.880833 4.333074 3.743690 28 S 4.462757 3.201277 4.954906 4.065921 3.075880 29 O 5.012471 4.661417 6.224799 5.563650 4.834352 30 O 5.717783 4.524655 6.298932 5.335359 4.295976 31 F 3.263323 2.937542 4.221227 5.068816 4.614517 32 F 4.313867 2.713880 4.346981 4.851224 4.065872 16 17 18 19 20 16 H 0.000000 17 C 2.184159 0.000000 18 H 2.468110 1.094180 0.000000 19 H 3.077364 1.091781 1.759383 0.000000 20 C 2.864319 1.527111 2.161275 2.145622 0.000000 21 H 3.254339 2.170913 3.073045 2.498914 1.093368 22 H 3.849822 2.171232 2.501092 2.480582 1.093341 23 H 2.693709 2.179089 2.526062 3.067130 1.094605 24 N 4.141460 3.527345 4.573684 3.136097 3.816991 25 O 5.102094 3.387784 4.222526 2.524402 3.516632 26 O 4.012601 4.678132 5.620648 4.772525 4.972647 27 S 5.341917 4.119685 5.097186 3.402033 4.262572 28 S 4.780875 4.796908 5.829068 4.591979 5.026162 29 O 6.496265 5.357925 6.366859 4.723162 5.197240 30 O 6.001755 5.911730 6.987351 5.682175 5.855520 31 F 6.139558 4.991406 5.832209 4.111519 5.523400 32 F 5.643017 5.638667 6.566396 5.246973 6.203644 21 22 23 24 25 21 H 0.000000 22 H 1.767251 0.000000 23 H 1.769456 1.769447 0.000000 24 N 3.114376 4.485101 4.569646 0.000000 25 O 3.078666 3.555469 4.582318 2.460523 0.000000 26 O 4.332415 5.939652 5.262877 2.453725 4.880954 27 S 3.560178 4.572762 5.212914 1.595787 1.445744 28 S 4.239501 5.823817 5.566443 1.593589 3.979228 29 O 4.319983 5.425344 6.078408 2.591789 2.509167 30 O 4.905722 6.553145 6.378535 2.593246 4.563828 31 F 4.993938 5.827593 6.499696 2.522028 2.442829 32 F 5.556286 6.956442 6.832715 2.527103 4.583833 26 27 28 29 30 26 O 0.000000 27 S 3.977504 0.000000 28 S 1.447579 2.814010 0.000000 29 O 4.563253 1.448360 3.228928 0.000000 30 O 2.510735 3.243296 1.447795 2.976602 0.000000 31 F 4.570117 1.650901 3.375623 2.438312 3.908526 32 F 2.442148 3.367112 1.651943 3.858567 2.438431 31 32 31 F 0.000000 32 F 3.070256 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628209 -0.456181 -0.364557 2 6 0 -2.737562 -2.199232 0.079201 3 1 0 -1.751171 -2.549798 0.389393 4 1 0 -3.443158 -2.325718 0.902417 5 1 0 -3.077682 -2.774781 -0.783712 6 6 0 -4.261318 0.142857 -0.846499 7 1 0 -4.925171 0.133591 0.019927 8 1 0 -4.180426 1.161240 -1.230106 9 1 0 -4.670623 -0.503555 -1.625024 10 6 0 -1.526131 -0.292328 -1.784524 11 1 0 -1.312456 0.758816 -1.978256 12 1 0 -0.598492 -0.828994 -1.599089 13 1 0 -2.025770 -0.723750 -2.654515 14 6 0 -2.049140 0.477381 1.076231 15 1 0 -1.103335 0.025821 1.377725 16 1 0 -2.776464 0.280786 1.870507 17 6 0 -1.883322 1.982346 0.832461 18 1 0 -2.865432 2.438485 0.675523 19 1 0 -1.299411 2.153557 -0.074027 20 6 0 -1.178209 2.653703 2.008966 21 1 0 -0.183546 2.225847 2.160742 22 1 0 -1.057935 3.725510 1.829639 23 1 0 -1.744359 2.528580 2.937395 24 7 0 1.032272 0.082497 0.256228 25 8 0 1.157562 2.383601 -0.605976 26 8 0 0.503394 -1.992910 1.453617 27 16 0 1.927272 1.164180 -0.502373 28 16 0 1.562850 -1.351971 0.703794 29 8 0 3.329128 1.215327 -0.141914 30 8 0 2.933021 -1.429514 1.165019 31 9 0 1.944871 0.572108 -2.043352 32 9 0 1.588458 -2.178346 -0.726369 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015024 0.2834687 0.2390367 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.9469613591 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.8757904955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8994293919 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000164 -0.000403 Ang= -0.05 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17860800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 5.01D-15 for 2423 1033. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 7.92D-13 for 2032 2003. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62403961 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.83 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000236341 -0.000090351 -0.000076287 2 6 -0.000191010 0.000078164 0.000020287 3 1 -0.000015928 0.000023922 0.000109131 4 1 -0.000032681 -0.000013113 0.000002868 5 1 0.000026688 0.000000018 -0.000057281 6 6 0.000250838 -0.000201203 0.000307402 7 1 -0.000036387 -0.000022062 -0.000055627 8 1 -0.000058233 0.000054535 -0.000043095 9 1 -0.000014395 0.000028168 -0.000040419 10 6 0.000097516 0.000035106 0.000076612 11 1 0.000004311 0.000071911 -0.000004800 12 1 0.000076656 0.000079689 -0.000001868 13 1 0.000045103 0.000010931 -0.000032945 14 6 0.000317812 0.000149986 -0.000143746 15 1 -0.000099607 -0.000007580 -0.000045599 16 1 -0.000058718 0.000041611 0.000037345 17 6 -0.000212205 -0.000136787 -0.000055877 18 1 -0.000010112 0.000051447 -0.000005556 19 1 0.000058483 -0.000020523 0.000089848 20 6 -0.000043949 -0.000029833 0.000025855 21 1 0.000050359 -0.000031810 -0.000006920 22 1 0.000018595 -0.000024289 -0.000034234 23 1 0.000041848 0.000018974 0.000030512 24 7 0.000437625 0.000060922 -0.000029920 25 8 0.000037954 -0.000189792 0.000099778 26 8 -0.000202020 -0.000230679 0.000098173 27 16 -0.000397854 0.000008851 -0.000472436 28 16 -0.000222418 0.000513230 0.000009694 29 8 0.000266453 -0.000076329 0.000046960 30 8 0.000232373 -0.000111746 0.000111552 31 9 -0.000054417 0.000069590 0.000220650 32 9 -0.000076339 -0.000110959 -0.000180058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513230 RMS 0.000142343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263050 RMS 0.000068861 Search for a local minimum. Step number 27 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -7.38D-06 DEPred=-6.58D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 9.2762D-01 1.1146D-01 Trust test= 1.12D+00 RLast= 3.72D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00159 0.00212 0.00266 0.00374 Eigenvalues --- 0.00416 0.00507 0.00723 0.00855 0.01164 Eigenvalues --- 0.01439 0.02177 0.02421 0.02743 0.03372 Eigenvalues --- 0.03604 0.04021 0.04044 0.04501 0.04717 Eigenvalues --- 0.04948 0.05178 0.05277 0.05453 0.05511 Eigenvalues --- 0.05540 0.05639 0.06070 0.06132 0.06437 Eigenvalues --- 0.06481 0.06692 0.06996 0.07480 0.08247 Eigenvalues --- 0.08646 0.08828 0.09763 0.10786 0.10837 Eigenvalues --- 0.11284 0.11440 0.12179 0.12478 0.13678 Eigenvalues --- 0.13930 0.14044 0.15696 0.15818 0.15911 Eigenvalues --- 0.16006 0.16058 0.16102 0.16156 0.16444 Eigenvalues --- 0.17774 0.18502 0.18982 0.21112 0.22016 Eigenvalues --- 0.24652 0.24883 0.25079 0.25972 0.29292 Eigenvalues --- 0.29610 0.29975 0.32624 0.33910 0.34074 Eigenvalues --- 0.34270 0.34362 0.34533 0.34613 0.34649 Eigenvalues --- 0.34671 0.34688 0.34700 0.34711 0.34750 Eigenvalues --- 0.35031 0.35890 0.36673 0.41718 0.45533 Eigenvalues --- 0.50631 0.81329 0.92218 0.99502 1.00824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.19097569D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.87436 -0.97472 -1.69087 0.68866 0.10256 Iteration 1 RMS(Cart)= 0.00991540 RMS(Int)= 0.00009582 Iteration 2 RMS(Cart)= 0.00010517 RMS(Int)= 0.00002997 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40524 -0.00005 -0.00081 0.00044 -0.00036 3.40487 R2 3.41103 -0.00024 -0.00169 0.00006 -0.00163 3.40939 R3 3.41080 0.00013 0.00069 0.00005 0.00075 3.41156 R4 3.42386 -0.00003 -0.00009 0.00022 0.00014 3.42401 R5 2.06325 0.00006 0.00009 0.00012 0.00021 2.06346 R6 2.06279 0.00002 0.00005 0.00002 0.00007 2.06286 R7 2.06279 0.00004 0.00020 0.00003 0.00023 2.06303 R8 4.82741 0.00003 -0.01877 0.00139 -0.01740 4.81002 R9 2.06273 -0.00002 -0.00009 -0.00003 -0.00012 2.06261 R10 2.06214 0.00006 0.00034 -0.00002 0.00032 2.06246 R11 2.06273 0.00002 0.00001 0.00010 0.00012 2.06285 R12 2.05980 0.00007 0.00069 -0.00031 0.00038 2.06018 R13 2.05530 -0.00006 0.00025 -0.00025 0.00004 2.05533 R14 2.06374 0.00000 -0.00010 0.00005 -0.00005 2.06369 R15 5.12849 -0.00010 -0.00360 0.00737 0.00381 5.13230 R16 2.06089 -0.00004 -0.00003 -0.00006 -0.00013 2.06076 R17 2.06882 0.00006 0.00028 -0.00001 0.00028 2.06910 R18 2.89803 -0.00022 -0.00100 0.00017 -0.00080 2.89723 R19 4.55960 0.00020 -0.00539 0.00261 -0.00286 4.55674 R20 4.87777 -0.00008 0.00865 0.00567 0.01428 4.89205 R21 2.06770 0.00003 0.00001 -0.00001 0.00000 2.06770 R22 2.06317 -0.00006 0.00035 -0.00019 0.00018 2.06335 R23 2.88582 -0.00001 -0.00008 0.00021 0.00013 2.88595 R24 4.77043 0.00000 0.01207 0.00842 0.02051 4.79094 R25 2.06617 0.00005 0.00022 -0.00003 0.00019 2.06636 R26 2.06611 -0.00002 0.00007 -0.00009 -0.00001 2.06610 R27 2.06850 0.00001 0.00006 -0.00005 0.00000 2.06851 R28 3.01560 -0.00014 -0.00055 -0.00003 -0.00061 3.01499 R29 3.01145 -0.00010 -0.00084 -0.00007 -0.00088 3.01056 R30 2.73206 -0.00017 -0.00054 -0.00012 -0.00068 2.73138 R31 2.73553 0.00024 0.00059 0.00011 0.00075 2.73627 R32 2.73700 0.00026 0.00018 0.00020 0.00038 2.73738 R33 3.11975 -0.00024 -0.00079 -0.00060 -0.00139 3.11836 R34 2.73594 0.00026 0.00041 0.00007 0.00049 2.73642 R35 3.12172 0.00013 0.00165 0.00015 0.00181 3.12353 A1 1.90908 -0.00016 -0.00156 -0.00021 -0.00178 1.90729 A2 1.89506 0.00013 0.00190 0.00063 0.00252 1.89757 A3 1.89861 0.00005 -0.00010 0.00031 0.00023 1.89884 A4 1.88836 0.00007 0.00123 0.00014 0.00139 1.88975 A5 1.90761 0.00007 0.00061 0.00054 0.00115 1.90876 A6 1.96458 -0.00016 -0.00210 -0.00139 -0.00350 1.96107 A7 1.90257 -0.00007 0.00062 -0.00036 0.00026 1.90283 A8 1.91456 0.00002 -0.00017 0.00001 -0.00018 1.91438 A9 1.91161 0.00000 -0.00038 0.00029 -0.00007 1.91154 A10 1.90977 0.00003 0.00015 -0.00006 0.00010 1.90987 A11 1.91430 0.00002 -0.00021 -0.00008 -0.00030 1.91400 A12 1.91098 0.00000 -0.00001 0.00020 0.00019 1.91117 A13 2.57867 0.00003 0.00470 0.00228 0.00696 2.58564 A14 1.91293 0.00006 0.00072 0.00013 0.00085 1.91378 A15 1.91400 0.00009 0.00013 0.00078 0.00091 1.91491 A16 1.91045 -0.00001 0.00023 -0.00037 -0.00013 1.91031 A17 1.90926 -0.00004 0.00030 -0.00020 0.00010 1.90936 A18 1.91034 -0.00004 -0.00036 -0.00010 -0.00046 1.90988 A19 1.90682 -0.00006 -0.00104 -0.00024 -0.00128 1.90554 A20 1.92524 -0.00001 -0.00017 -0.00026 -0.00043 1.92482 A21 1.91969 0.00001 0.00006 -0.00004 0.00001 1.91969 A22 1.88758 0.00005 0.00009 0.00086 0.00096 1.88853 A23 1.91660 0.00006 0.00005 0.00026 0.00030 1.91690 A24 1.90610 -0.00001 0.00072 -0.00045 0.00027 1.90637 A25 1.90828 -0.00010 -0.00075 -0.00036 -0.00110 1.90717 A26 2.98314 0.00002 -0.00252 0.00206 -0.00047 2.98266 A27 1.85842 0.00004 0.00069 -0.00059 0.00005 1.85847 A28 1.84635 0.00001 -0.00066 0.00085 0.00020 1.84655 A29 1.99742 -0.00002 0.00104 -0.00022 0.00085 1.99827 A30 1.87679 -0.00002 -0.00015 0.00044 0.00031 1.87710 A31 1.93532 0.00002 0.00004 -0.00044 -0.00041 1.93492 A32 1.94270 -0.00003 -0.00098 0.00004 -0.00096 1.94174 A33 2.25156 -0.00003 0.00413 0.00301 0.00722 2.25878 A34 2.62966 -0.00004 -0.00543 -0.00052 -0.00592 2.62374 A35 1.02522 0.00005 -0.00013 -0.00101 -0.00111 1.02411 A36 1.91224 0.00006 0.00046 0.00069 0.00115 1.91339 A37 1.92165 -0.00001 0.00028 -0.00064 -0.00036 1.92129 A38 1.93787 -0.00006 -0.00098 0.00045 -0.00053 1.93734 A39 1.87086 0.00001 -0.00028 0.00056 0.00029 1.87115 A40 1.91949 0.00002 0.00044 -0.00002 0.00042 1.91991 A41 1.90051 -0.00001 0.00010 -0.00105 -0.00095 1.89956 A42 2.36000 0.00004 -0.00092 -0.00429 -0.00519 2.35481 A43 1.93367 -0.00004 -0.00022 -0.00011 -0.00033 1.93333 A44 1.93414 -0.00005 0.00007 -0.00037 -0.00030 1.93384 A45 1.94377 0.00008 -0.00012 0.00060 0.00047 1.94424 A46 1.88211 0.00002 0.00029 -0.00011 0.00017 1.88228 A47 1.88394 -0.00002 -0.00008 -0.00005 -0.00014 1.88381 A48 1.88396 0.00000 0.00008 0.00004 0.00012 1.88409 A49 2.39394 0.00000 -0.00122 -0.00136 -0.00274 2.39120 A50 1.71429 -0.00007 0.00231 0.00107 0.00336 1.71766 A51 2.16148 0.00008 0.00025 0.00109 0.00142 2.16291 A52 2.01110 0.00009 -0.00015 -0.00030 -0.00063 2.01047 A53 1.16894 0.00001 0.00108 -0.00103 0.00002 1.16896 A54 2.12547 -0.00002 -0.00016 0.00242 0.00226 2.12773 A55 1.66500 -0.00005 -0.00339 -0.00016 -0.00358 1.66142 A56 1.88304 -0.00007 -0.00040 -0.00013 -0.00071 1.88233 A57 2.03585 -0.00004 -0.00114 0.00092 -0.00016 2.03570 A58 1.77890 -0.00001 -0.00032 0.00046 0.00018 1.77908 A59 2.09827 0.00009 0.00129 -0.00018 0.00119 2.09946 A60 1.81448 0.00003 0.00068 -0.00098 -0.00028 1.81420 A61 1.80765 0.00000 -0.00011 -0.00025 -0.00038 1.80728 A62 1.87586 0.00008 0.00118 0.00003 0.00124 1.87710 A63 2.04067 0.00006 0.00029 -0.00007 0.00022 2.04089 A64 1.78473 -0.00008 -0.00115 0.00075 -0.00044 1.78429 A65 2.09892 -0.00008 -0.00020 -0.00078 -0.00098 2.09794 A66 1.81141 0.00001 -0.00024 0.00004 -0.00020 1.81121 A67 1.80733 -0.00002 -0.00034 0.00035 0.00004 1.80737 A68 1.58799 -0.00006 0.00133 -0.00261 -0.00128 1.58671 D1 -3.12127 0.00002 0.00317 0.00119 0.00436 -3.11691 D2 -1.03048 0.00002 0.00364 0.00090 0.00454 -1.02594 D3 1.06736 0.00004 0.00328 0.00134 0.00461 1.07198 D4 1.10470 -0.00005 0.00149 0.00078 0.00225 1.10695 D5 -3.08769 -0.00005 0.00196 0.00049 0.00243 -3.08527 D6 -0.98985 -0.00003 0.00160 0.00092 0.00251 -0.98735 D7 -1.03874 0.00004 0.00294 0.00190 0.00484 -1.03390 D8 1.05205 0.00004 0.00340 0.00161 0.00501 1.05706 D9 -3.13329 0.00007 0.00305 0.00205 0.00509 -3.12820 D10 1.16361 -0.00007 -0.00486 -0.00270 -0.00756 1.15605 D11 -3.02338 -0.00003 -0.00397 -0.00239 -0.00634 -3.02972 D12 -0.93172 -0.00005 -0.00502 -0.00242 -0.00743 -0.93915 D13 -3.05817 0.00004 -0.00276 -0.00198 -0.00474 -3.06292 D14 -0.96198 0.00008 -0.00187 -0.00167 -0.00353 -0.96551 D15 1.12969 0.00005 -0.00292 -0.00171 -0.00462 1.12507 D16 -0.91335 -0.00007 -0.00418 -0.00327 -0.00746 -0.92081 D17 1.18284 -0.00003 -0.00328 -0.00296 -0.00625 1.17660 D18 -3.00868 -0.00006 -0.00433 -0.00299 -0.00734 -3.01601 D19 -2.98371 -0.00002 0.00552 0.00031 0.00582 -2.97789 D20 -0.86699 0.00006 0.00550 0.00043 0.00592 -0.86107 D21 1.21594 -0.00002 0.00469 0.00049 0.00517 1.22111 D22 1.22914 0.00006 0.00563 0.00013 0.00576 1.23490 D23 -2.93732 0.00014 0.00562 0.00025 0.00586 -2.93146 D24 -0.85439 0.00005 0.00480 0.00031 0.00511 -0.84929 D25 -0.88066 0.00002 0.00536 0.00024 0.00560 -0.87506 D26 1.23607 0.00010 0.00534 0.00037 0.00570 1.24176 D27 -2.96419 0.00002 0.00452 0.00042 0.00494 -2.95925 D28 0.97787 0.00004 0.00050 0.00199 0.00250 0.98037 D29 -1.01550 0.00004 0.00066 0.00137 0.00204 -1.01346 D30 3.12249 0.00008 0.00173 0.00085 0.00257 3.12506 D31 3.06131 -0.00008 -0.00109 0.00223 0.00115 3.06246 D32 1.06794 -0.00008 -0.00093 0.00161 0.00069 1.06863 D33 -1.07726 -0.00004 0.00014 0.00109 0.00122 -1.07604 D34 -1.12315 -0.00005 -0.00048 0.00187 0.00142 -1.12173 D35 -3.11651 -0.00005 -0.00032 0.00125 0.00096 -3.11555 D36 1.02148 -0.00001 0.00075 0.00073 0.00149 1.02296 D37 0.52224 -0.00002 -0.00234 -0.00609 -0.00846 0.51378 D38 -1.57152 -0.00002 -0.00260 -0.00584 -0.00846 -1.57998 D39 2.61513 -0.00005 -0.00255 -0.00600 -0.00857 2.60656 D40 0.01922 -0.00002 0.00041 0.00479 0.00517 0.02440 D41 -1.40801 0.00004 0.00400 0.00695 0.01094 -1.39707 D42 -0.25044 -0.00002 0.00094 -0.00057 0.00037 -0.25007 D43 1.87145 0.00001 0.00079 -0.00075 0.00004 1.87149 D44 -2.32069 -0.00003 0.00124 -0.00137 -0.00013 -2.32082 D45 -0.60878 -0.00011 -0.00297 0.00026 -0.00271 -0.61149 D46 1.22415 -0.00001 -0.00449 -0.00072 -0.00525 1.21890 D47 -0.42496 -0.00003 -0.00686 -0.00353 -0.01035 -0.43531 D48 -3.08651 0.00001 -0.00499 0.00017 -0.00486 -3.09137 D49 1.54756 -0.00001 -0.00736 -0.00264 -0.00995 1.53761 D50 -0.95896 -0.00003 -0.00628 0.00024 -0.00608 -0.96504 D51 -2.60807 -0.00005 -0.00865 -0.00258 -0.01118 -2.61925 D52 1.18261 -0.00002 -0.00488 0.00200 -0.00285 1.17976 D53 -0.87081 -0.00005 -0.00499 0.00129 -0.00368 -0.87448 D54 -2.97692 0.00001 -0.00466 0.00273 -0.00190 -2.97882 D55 -2.99812 0.00003 -0.00321 0.00074 -0.00249 -3.00061 D56 1.23164 0.00000 -0.00331 0.00002 -0.00331 1.22833 D57 -0.87447 0.00006 -0.00298 0.00147 -0.00154 -0.87601 D58 -0.90958 0.00000 -0.00402 0.00102 -0.00300 -0.91258 D59 -2.96300 -0.00003 -0.00413 0.00030 -0.00383 -2.96683 D60 1.21407 0.00003 -0.00380 0.00175 -0.00205 1.21202 D61 0.74830 -0.00004 -0.00261 -0.00513 -0.00775 0.74055 D62 -2.57543 0.00000 0.00642 0.00051 0.00691 -2.56852 D63 -3.00137 -0.00007 -0.00925 -0.00605 -0.01528 -3.01665 D64 -0.04193 -0.00003 -0.00023 -0.00041 -0.00062 -0.04254 D65 -0.08181 0.00004 0.00650 0.00195 0.00844 -0.07337 D66 2.05308 0.00005 0.00771 0.00484 0.01251 2.06558 D67 -2.08900 0.00002 -0.00102 -0.00245 -0.00346 -2.09246 D68 0.04589 0.00003 0.00019 0.00044 0.00061 0.04650 D69 -1.54692 0.00005 0.00973 -0.00109 0.00864 -1.53828 D70 2.65740 -0.00001 0.00918 -0.00189 0.00729 2.66468 D71 0.58150 -0.00004 0.00875 -0.00161 0.00714 0.58865 D72 1.04877 -0.00002 -0.00149 -0.00042 -0.00191 1.04686 D73 3.13727 -0.00005 -0.00122 -0.00087 -0.00210 3.13517 D74 -1.04840 -0.00003 -0.00115 -0.00067 -0.00182 -1.05023 D75 -3.11500 0.00002 -0.00126 0.00073 -0.00053 -3.11553 D76 -1.02650 -0.00001 -0.00099 0.00028 -0.00072 -1.02722 D77 1.07101 0.00001 -0.00092 0.00048 -0.00044 1.07056 D78 -1.06979 0.00003 -0.00128 0.00078 -0.00049 -1.07028 D79 1.01872 0.00000 -0.00102 0.00033 -0.00069 1.01803 D80 3.11623 0.00002 -0.00094 0.00053 -0.00041 3.11582 D81 1.23572 0.00000 0.00726 0.00976 0.01698 1.25269 D82 -0.10658 0.00007 0.01953 0.01243 0.03194 -0.07464 D83 2.31796 0.00008 0.01987 0.01298 0.03281 2.35077 D84 -2.01081 0.00006 0.01905 0.01336 0.03241 -1.97840 D85 -3.03061 0.00003 0.00867 0.00578 0.01445 -3.01616 D86 -0.60607 0.00005 0.00902 0.00633 0.01532 -0.59074 D87 1.34834 0.00003 0.00819 0.00671 0.01492 1.36326 D88 0.06703 0.00005 0.00049 0.00069 0.00115 0.06818 D89 -2.35551 0.00001 -0.00086 0.00192 0.00103 -2.35448 D90 1.96786 0.00005 0.00015 0.00105 0.00117 1.96903 D91 3.05979 0.00007 0.00758 0.00495 0.01255 3.07234 D92 0.63725 0.00003 0.00623 0.00619 0.01243 0.64968 D93 -1.32257 0.00007 0.00725 0.00532 0.01257 -1.31000 D94 -0.22727 -0.00004 -0.01739 -0.01148 -0.02890 -0.25617 D95 -2.62142 0.00001 -0.01652 -0.01260 -0.02912 -2.65054 D96 1.65239 -0.00006 -0.01761 -0.01143 -0.02908 1.62331 D97 1.09304 -0.00007 -0.00108 -0.00232 -0.00344 1.08960 D98 -2.79621 0.00005 0.00059 -0.00324 -0.00268 -2.79889 D99 -0.78922 -0.00001 -0.00013 -0.00318 -0.00332 -0.79254 D100 -0.06228 -0.00005 -0.00022 -0.00059 -0.00079 -0.06308 D101 2.33165 0.00006 0.00145 -0.00151 -0.00003 2.33162 D102 -1.94454 0.00001 0.00073 -0.00145 -0.00067 -1.94521 D103 -0.59377 -0.00002 0.00083 -0.00117 -0.00035 -0.59411 D104 1.35581 0.00003 0.00163 -0.00085 0.00078 1.35659 D105 -2.72197 -0.00005 0.00113 -0.00154 -0.00042 -2.72238 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.066022 0.001800 NO RMS Displacement 0.009906 0.001200 NO Predicted change in Energy=-1.056784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.541653 0.277657 -0.024546 2 6 0 -0.599721 -1.467439 0.420066 3 1 0 0.382763 -1.774879 0.784114 4 1 0 -1.342542 -1.622459 1.204808 5 1 0 -0.867866 -2.058797 -0.457555 6 6 0 -2.172963 0.803456 -0.587935 7 1 0 -2.879766 0.760055 0.242659 8 1 0 -2.120081 1.825979 -0.965854 9 1 0 -2.511774 0.142521 -1.387928 10 6 0 0.623470 0.490052 -1.387098 11 1 0 0.804555 1.549808 -1.567810 12 1 0 1.561109 -0.010310 -1.155962 13 1 0 0.186939 0.042041 -2.282260 14 6 0 -0.073236 1.237696 1.438981 15 1 0 0.875976 0.828586 1.786590 16 1 0 -0.828482 1.010855 2.198583 17 6 0 0.038082 2.747941 1.199577 18 1 0 -0.953524 3.161261 0.991932 19 1 0 0.659645 2.943844 0.323518 20 6 0 0.653975 3.449746 2.408056 21 1 0 1.656968 3.064292 2.610799 22 1 0 0.737796 4.525438 2.231306 23 1 0 0.047883 3.301879 3.307474 24 7 0 3.061582 0.959964 0.776465 25 8 0 3.142725 3.266190 -0.073891 26 8 0 2.553906 -1.136070 1.948963 27 16 0 3.945596 2.070491 0.047934 28 16 0 3.623733 -0.452606 1.252562 29 8 0 5.334630 2.160833 0.448873 30 8 0 4.970883 -0.477457 1.783056 31 9 0 4.025285 1.486223 -1.493276 32 9 0 3.754018 -1.276663 -0.174333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801781 0.000000 3 H 2.391941 1.091936 0.000000 4 H 2.400662 1.091621 1.782384 0.000000 5 H 2.398527 1.091707 1.785056 1.783020 0.000000 6 C 1.804174 2.940769 3.880988 3.128673 3.148455 7 H 2.402265 3.192462 4.166913 2.994188 3.533266 8 H 2.403080 3.883152 4.721525 4.148260 4.113136 9 H 2.399676 3.084925 4.095428 3.347318 2.900660 10 C 1.805317 2.931519 3.146746 3.878902 3.095927 11 H 2.410872 3.876522 4.094264 4.728712 4.129369 12 H 2.405127 3.045697 2.875082 4.074733 3.253304 13 H 2.384037 3.193733 3.569622 4.155661 2.975850 14 C 1.811905 2.938219 3.116472 3.137907 3.885248 15 H 2.365039 3.052343 2.833063 3.356771 4.051438 16 H 2.358422 3.058986 3.350843 2.861151 4.059480 17 C 2.817245 4.334035 4.554922 4.583289 5.164451 18 H 3.085131 4.677293 5.118039 4.804230 5.418242 19 H 2.944965 4.588545 4.749228 5.063255 5.288647 20 C 4.172437 5.450006 5.477906 5.582217 6.393103 21 H 4.420895 5.516207 5.327096 5.739295 6.483489 22 H 4.976897 6.401884 6.474134 6.571008 7.291109 23 H 4.538263 5.612746 5.679170 5.532051 6.614445 24 N 3.753727 4.407317 3.828250 5.123348 5.106495 25 O 4.744302 6.054514 5.810847 6.756595 6.677389 26 O 3.933936 3.520326 2.545351 3.996579 4.283839 27 S 4.832692 5.771944 5.293639 6.552910 6.362072 28 S 4.417548 4.422725 3.531535 5.102423 5.067427 29 O 6.188795 6.955696 6.334288 7.711638 7.556312 30 O 5.850272 5.819745 4.871554 6.442417 6.450734 31 F 4.947193 5.811684 5.393445 6.764401 6.130482 32 F 4.570683 4.398267 3.540085 5.291175 4.696144 6 7 8 9 10 6 C 0.000000 7 H 1.091486 0.000000 8 H 1.091408 1.781521 0.000000 9 H 1.091612 1.782016 1.779213 0.000000 10 C 2.925222 3.873200 3.080458 3.154447 0.000000 11 H 3.222236 4.180398 2.998686 3.607055 1.090198 12 H 3.863698 4.719213 4.118162 4.082345 1.087636 13 H 3.003269 4.036762 3.199641 2.844816 1.092057 14 C 2.950560 3.088031 3.212302 3.890667 3.005178 15 H 3.864587 4.061283 4.188926 4.693090 3.201665 16 H 3.100859 2.845400 3.513733 4.055926 3.903397 17 C 3.444552 3.658034 3.193239 4.470476 3.483049 18 H 3.089054 3.168218 2.641356 4.147851 3.909226 19 H 3.665470 4.159675 3.261745 4.564466 2.991423 20 C 4.895957 4.940719 4.659966 5.947201 4.812890 21 H 5.478289 5.612446 5.347146 6.473405 4.866005 22 H 5.502162 5.587448 5.067186 6.547406 5.421278 23 H 5.133078 4.942174 5.013949 6.211295 5.502425 24 N 5.411704 5.968629 5.534916 6.034493 3.293358 25 O 5.880972 6.530797 5.528738 6.592219 3.972165 26 O 5.704464 6.002629 6.254283 6.199254 4.183319 27 S 6.280642 6.952749 6.154672 6.890311 3.948876 28 S 6.210218 6.692231 6.565419 6.706028 4.105848 29 O 7.699441 8.335527 7.595150 8.307435 5.325160 30 O 7.635239 8.095490 7.946326 8.150440 5.466804 31 F 6.301118 7.156851 6.177308 6.674561 3.546262 32 F 6.295003 6.951921 6.690137 6.538122 3.793733 11 12 13 14 15 11 H 0.000000 12 H 1.782123 0.000000 13 H 1.779115 1.777535 0.000000 14 C 3.147812 3.310942 3.917259 0.000000 15 H 3.431802 3.135565 4.201068 1.090508 0.000000 16 H 4.140410 4.243336 4.695491 1.094919 1.762991 17 C 3.111500 3.933971 4.412170 1.533149 2.174988 18 H 3.498557 4.582105 4.663746 2.162142 3.069189 19 H 2.354030 3.424694 3.928612 2.166175 2.581027 20 C 4.409076 5.049466 5.816325 2.522123 2.702958 21 H 4.525599 4.863215 5.936077 2.775467 2.507519 22 H 4.826190 5.720529 6.385654 3.477758 3.726068 23 H 5.235523 5.760444 6.472327 2.786896 3.019273 24 N 3.307221 2.631944 4.296738 3.216077 2.411326 25 O 3.262637 3.795766 4.899867 4.092185 3.813326 26 O 4.758347 3.448702 4.989362 3.577251 2.588762 27 S 3.570417 3.385983 4.865379 4.333540 3.740030 28 S 4.462279 3.201724 4.954917 4.069331 3.078443 29 O 4.996193 4.639916 6.200572 5.574721 4.841897 30 O 5.718077 4.525773 6.299428 5.338846 4.298142 31 F 3.222220 2.902681 4.176249 5.045570 4.594361 32 F 4.316255 2.715897 4.348148 4.855169 4.069450 16 17 18 19 20 16 H 0.000000 17 C 2.183212 0.000000 18 H 2.468985 1.094180 0.000000 19 H 3.076823 1.091878 1.759647 0.000000 20 C 2.861774 1.527179 2.161639 2.145056 0.000000 21 H 3.250229 2.170810 3.073239 2.498163 1.093469 22 H 3.847934 2.171074 2.501517 2.479355 1.093335 23 H 2.691923 2.179489 2.526722 3.066991 1.094608 24 N 4.142175 3.538000 4.584017 3.148054 3.828534 25 O 5.101094 3.395455 4.233940 2.535257 3.519607 26 O 4.013994 4.687910 5.628945 4.782887 4.984999 27 S 5.342279 4.129635 5.107082 3.411183 4.278702 28 S 4.781098 4.806579 5.837743 4.602697 5.038152 29 O 6.509062 5.381606 6.390356 4.741763 5.235287 30 O 6.001698 5.922514 6.997481 5.694061 5.869347 31 F 6.116768 4.974051 5.811243 4.093035 5.517385 32 F 5.644713 5.647411 6.573910 5.256966 6.214334 21 22 23 24 25 21 H 0.000000 22 H 1.767439 0.000000 23 H 1.769452 1.769524 0.000000 24 N 3.125047 4.497683 4.579625 0.000000 25 O 3.075028 3.561366 4.583989 2.459342 0.000000 26 O 4.345753 5.952366 5.274572 2.454761 4.880424 27 S 3.576833 4.591717 5.228106 1.595464 1.445385 28 S 4.252240 5.836737 5.577233 1.593122 3.977473 29 O 4.360661 5.468027 6.117458 2.591553 2.509889 30 O 4.920486 6.568784 6.390866 2.593229 4.561283 31 F 4.994263 5.823824 6.493346 2.521387 2.441689 32 F 5.567627 6.967717 6.842622 2.527051 4.584896 26 27 28 29 30 26 O 0.000000 27 S 3.979039 0.000000 28 S 1.447974 2.814382 0.000000 29 O 4.566429 1.448562 3.225391 0.000000 30 O 2.510593 3.248677 1.448052 2.978746 0.000000 31 F 4.570600 1.650166 3.385251 2.437504 3.935040 32 F 2.443036 3.359992 1.652899 3.834462 2.439439 31 32 31 F 0.000000 32 F 3.073553 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.623286 -0.462860 -0.367235 2 6 0 -2.722980 -2.206994 0.073756 3 1 0 -1.735983 -2.551316 0.389357 4 1 0 -3.432649 -2.339272 0.892602 5 1 0 -3.053813 -2.783879 -0.792025 6 6 0 -4.259579 0.123958 -0.850177 7 1 0 -4.927083 0.101700 0.013122 8 1 0 -4.187938 1.145838 -1.226741 9 1 0 -4.659759 -0.520321 -1.635274 10 6 0 -1.517550 -0.285445 -1.783230 11 1 0 -1.307190 0.768043 -1.968820 12 1 0 -0.588611 -0.820278 -1.598895 13 1 0 -2.012134 -0.712950 -2.657995 14 6 0 -2.051311 0.472300 1.075444 15 1 0 -1.101976 0.027651 1.375873 16 1 0 -2.777171 0.268820 1.869530 17 6 0 -1.897147 1.978781 0.836086 18 1 0 -2.881974 2.428444 0.677503 19 1 0 -1.311399 2.156729 -0.068033 20 6 0 -1.199431 2.651887 2.016085 21 1 0 -0.202465 2.229689 2.169322 22 1 0 -1.085398 3.724768 1.839158 23 1 0 -1.766890 2.521271 2.942959 24 7 0 1.036300 0.085716 0.262816 25 8 0 1.159918 2.391849 -0.582662 26 8 0 0.509849 -1.996710 1.451177 27 16 0 1.924044 1.167525 -0.503412 28 16 0 1.569207 -1.348509 0.706713 29 8 0 3.332967 1.205959 -0.169066 30 8 0 2.938344 -1.424351 1.172080 31 9 0 1.909041 0.588631 -2.048632 32 9 0 1.601513 -2.169431 -0.727553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5009585 0.2835226 0.2391882 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.9282905045 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.8571318481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8807776560 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000814 -0.000089 -0.001665 Ang= -0.21 deg. ExpMin= 6.85D-02 ExpMax= 9.34D+04 ExpMxC= 3.17D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17831532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2438. Iteration 1 A*A^-1 deviation from orthogonality is 4.89D-15 for 2292 980. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2438. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-13 for 2303 2301. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62404400 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000144540 0.000033528 0.000035637 2 6 0.000016256 -0.000099865 -0.000064216 3 1 -0.000066476 0.000011257 0.000069676 4 1 -0.000011162 0.000009514 -0.000014135 5 1 0.000023880 0.000017157 -0.000006109 6 6 -0.000081922 0.000093178 -0.000054345 7 1 -0.000005099 0.000015821 0.000007306 8 1 -0.000008767 -0.000015218 0.000031392 9 1 0.000002239 0.000007432 -0.000000653 10 6 -0.000033231 -0.000074934 0.000026773 11 1 -0.000080478 -0.000111420 -0.000019695 12 1 0.000015437 0.000094658 0.000082227 13 1 0.000005281 0.000061224 -0.000052914 14 6 -0.000058367 -0.000027742 0.000068276 15 1 -0.000068205 -0.000076373 -0.000048368 16 1 0.000034254 0.000007424 0.000001458 17 6 0.000033192 -0.000002293 -0.000124041 18 1 0.000004673 0.000019822 0.000027137 19 1 -0.000001929 0.000024886 0.000081304 20 6 0.000024509 0.000002000 0.000038473 21 1 -0.000002014 0.000022614 -0.000018181 22 1 0.000017231 -0.000015523 -0.000006974 23 1 0.000014194 0.000011441 0.000004908 24 7 0.000205742 -0.000046680 0.000134663 25 8 -0.000079080 0.000225437 -0.000039673 26 8 0.000010957 0.000175709 -0.000078068 27 16 0.000042015 -0.000111945 -0.000092327 28 16 -0.000016367 -0.000152662 -0.000070813 29 8 0.000021936 -0.000050402 0.000023674 30 8 -0.000073005 0.000012558 -0.000031446 31 9 0.000008167 -0.000028831 0.000066370 32 9 -0.000038398 -0.000031770 0.000022685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225437 RMS 0.000064343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243725 RMS 0.000032882 Search for a local minimum. Step number 28 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -4.39D-06 DEPred=-1.06D-05 R= 4.16D-01 Trust test= 4.16D-01 RLast= 1.04D-01 DXMaxT set to 5.52D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.00132 0.00208 0.00266 0.00361 Eigenvalues --- 0.00427 0.00477 0.00716 0.00859 0.01165 Eigenvalues --- 0.01419 0.02190 0.02410 0.02766 0.03364 Eigenvalues --- 0.03606 0.04002 0.04029 0.04506 0.04721 Eigenvalues --- 0.04950 0.05186 0.05308 0.05463 0.05517 Eigenvalues --- 0.05534 0.05641 0.06069 0.06127 0.06445 Eigenvalues --- 0.06493 0.06691 0.06995 0.07516 0.08247 Eigenvalues --- 0.08643 0.08881 0.09778 0.10795 0.10830 Eigenvalues --- 0.11328 0.11437 0.12170 0.12442 0.13679 Eigenvalues --- 0.13955 0.14008 0.15706 0.15835 0.15907 Eigenvalues --- 0.16010 0.16058 0.16100 0.16190 0.16502 Eigenvalues --- 0.17834 0.18571 0.18976 0.20893 0.21958 Eigenvalues --- 0.24723 0.24910 0.25103 0.26057 0.29318 Eigenvalues --- 0.29660 0.30043 0.32631 0.33950 0.34077 Eigenvalues --- 0.34276 0.34363 0.34535 0.34619 0.34649 Eigenvalues --- 0.34672 0.34691 0.34701 0.34716 0.34759 Eigenvalues --- 0.35094 0.35877 0.36793 0.41645 0.45449 Eigenvalues --- 0.50246 0.81284 0.92540 0.99461 1.00786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.04547678D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94329 0.07568 -0.12520 0.22310 -0.11687 Iteration 1 RMS(Cart)= 0.00217830 RMS(Int)= 0.00001103 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40487 0.00004 0.00009 0.00004 0.00013 3.40500 R2 3.40939 0.00010 0.00010 0.00011 0.00022 3.40961 R3 3.41156 -0.00007 -0.00001 -0.00020 -0.00021 3.41135 R4 3.42401 0.00003 0.00001 0.00004 0.00005 3.42405 R5 2.06346 -0.00005 0.00002 -0.00015 -0.00013 2.06333 R6 2.06286 -0.00001 0.00000 -0.00001 -0.00001 2.06285 R7 2.06303 -0.00001 -0.00001 -0.00001 -0.00002 2.06301 R8 4.81002 0.00000 0.00555 0.00080 0.00635 4.81637 R9 2.06261 0.00001 0.00000 0.00000 0.00000 2.06261 R10 2.06246 -0.00004 -0.00002 -0.00004 -0.00006 2.06240 R11 2.06285 0.00000 0.00000 0.00002 0.00002 2.06287 R12 2.06018 -0.00012 -0.00002 -0.00024 -0.00026 2.05992 R13 2.05533 0.00000 -0.00005 0.00003 -0.00003 2.05530 R14 2.06369 0.00002 0.00000 0.00003 0.00004 2.06373 R15 5.13230 0.00001 0.00057 -0.00015 0.00040 5.13271 R16 2.06076 -0.00001 0.00000 -0.00007 -0.00005 2.06071 R17 2.06910 -0.00002 -0.00002 -0.00003 -0.00005 2.06905 R18 2.89723 0.00008 0.00004 0.00004 0.00007 2.89730 R19 4.55674 0.00006 0.00217 0.00179 0.00398 4.56072 R20 4.89205 -0.00005 -0.00351 -0.00189 -0.00539 4.88666 R21 2.06770 0.00000 -0.00001 0.00002 0.00002 2.06772 R22 2.06335 -0.00003 -0.00008 -0.00009 -0.00018 2.06317 R23 2.88595 0.00002 0.00002 0.00005 0.00007 2.88602 R24 4.79094 0.00003 -0.00426 0.00097 -0.00329 4.78765 R25 2.06636 -0.00002 -0.00001 -0.00002 -0.00002 2.06633 R26 2.06610 -0.00001 0.00000 -0.00003 -0.00002 2.06608 R27 2.06851 0.00000 -0.00001 0.00001 0.00000 2.06851 R28 3.01499 0.00002 -0.00001 0.00003 0.00003 3.01502 R29 3.01056 -0.00005 -0.00005 -0.00007 -0.00012 3.01044 R30 2.73138 0.00024 0.00006 0.00019 0.00026 2.73165 R31 2.73627 -0.00010 -0.00008 -0.00002 -0.00011 2.73616 R32 2.73738 0.00002 -0.00002 0.00008 0.00006 2.73744 R33 3.11836 -0.00006 0.00006 -0.00017 -0.00011 3.11825 R34 2.73642 -0.00007 -0.00002 0.00001 -0.00001 2.73641 R35 3.12353 -0.00004 -0.00012 -0.00006 -0.00018 3.12334 A1 1.90729 0.00001 0.00012 -0.00013 -0.00001 1.90729 A2 1.89757 -0.00002 -0.00010 0.00005 -0.00006 1.89752 A3 1.89884 0.00001 -0.00012 0.00034 0.00022 1.89906 A4 1.88975 0.00000 -0.00013 -0.00007 -0.00021 1.88954 A5 1.90876 -0.00001 -0.00005 0.00005 0.00001 1.90876 A6 1.96107 0.00001 0.00028 -0.00024 0.00005 1.96112 A7 1.90283 -0.00002 0.00003 0.00008 0.00010 1.90293 A8 1.91438 -0.00001 -0.00002 -0.00004 -0.00005 1.91433 A9 1.91154 0.00001 0.00003 -0.00005 -0.00002 1.91152 A10 1.90987 0.00000 -0.00004 -0.00009 -0.00013 1.90974 A11 1.91400 0.00001 0.00000 -0.00003 -0.00002 1.91398 A12 1.91117 0.00001 -0.00001 0.00013 0.00012 1.91130 A13 2.58564 0.00002 -0.00110 0.00048 -0.00061 2.58502 A14 1.91378 0.00000 -0.00003 0.00013 0.00010 1.91388 A15 1.91491 0.00001 -0.00001 0.00005 0.00004 1.91495 A16 1.91031 -0.00001 -0.00004 -0.00007 -0.00011 1.91020 A17 1.90936 -0.00001 -0.00001 -0.00006 -0.00007 1.90929 A18 1.90988 0.00001 0.00005 0.00000 0.00005 1.90993 A19 1.90554 0.00001 0.00004 -0.00005 -0.00001 1.90553 A20 1.92482 -0.00002 0.00007 -0.00035 -0.00029 1.92453 A21 1.91969 -0.00004 0.00000 0.00023 0.00023 1.91993 A22 1.88853 0.00006 -0.00007 0.00038 0.00031 1.88885 A23 1.91690 0.00004 -0.00009 0.00027 0.00018 1.91708 A24 1.90637 -0.00005 -0.00001 -0.00063 -0.00064 1.90573 A25 1.90717 0.00001 0.00010 0.00009 0.00019 1.90736 A26 2.98266 0.00004 -0.00040 -0.00073 -0.00112 2.98154 A27 1.85847 -0.00001 -0.00007 0.00008 0.00002 1.85849 A28 1.84655 0.00000 0.00002 0.00011 0.00012 1.84667 A29 1.99827 0.00001 -0.00004 0.00005 0.00001 1.99828 A30 1.87710 0.00000 -0.00007 -0.00004 -0.00012 1.87698 A31 1.93492 0.00000 0.00009 -0.00026 -0.00017 1.93475 A32 1.94174 0.00000 0.00006 0.00007 0.00014 1.94188 A33 2.25878 0.00004 -0.00203 -0.00018 -0.00224 2.25654 A34 2.62374 0.00001 0.00204 0.00043 0.00246 2.62620 A35 1.02411 -0.00003 0.00017 0.00012 0.00029 1.02439 A36 1.91339 -0.00002 -0.00008 0.00016 0.00008 1.91347 A37 1.92129 0.00003 0.00003 0.00020 0.00024 1.92152 A38 1.93734 0.00003 0.00013 0.00005 0.00017 1.93752 A39 1.87115 0.00002 -0.00001 0.00021 0.00020 1.87135 A40 1.91991 -0.00001 0.00001 -0.00012 -0.00011 1.91979 A41 1.89956 -0.00006 -0.00008 -0.00051 -0.00059 1.89897 A42 2.35481 0.00001 0.00299 0.00135 0.00434 2.35915 A43 1.93333 0.00000 0.00001 0.00001 0.00002 1.93335 A44 1.93384 -0.00002 -0.00001 -0.00026 -0.00027 1.93357 A45 1.94424 0.00002 0.00004 0.00027 0.00032 1.94456 A46 1.88228 0.00000 -0.00005 -0.00017 -0.00021 1.88207 A47 1.88381 0.00000 0.00001 0.00012 0.00013 1.88393 A48 1.88409 0.00000 -0.00001 0.00002 0.00001 1.88410 A49 2.39120 -0.00003 0.00096 0.00062 0.00162 2.39282 A50 1.71766 -0.00001 -0.00111 -0.00080 -0.00191 1.71574 A51 2.16291 0.00005 -0.00015 0.00033 0.00016 2.16307 A52 2.01047 -0.00006 0.00003 -0.00084 -0.00076 2.00972 A53 1.16896 0.00001 -0.00054 -0.00010 -0.00064 1.16832 A54 2.12773 0.00003 -0.00122 0.00023 -0.00100 2.12673 A55 1.66142 0.00004 0.00104 0.00057 0.00161 1.66304 A56 1.88233 0.00005 0.00015 0.00024 0.00044 1.88277 A57 2.03570 -0.00007 -0.00016 -0.00039 -0.00056 2.03513 A58 1.77908 -0.00005 0.00008 -0.00024 -0.00017 1.77892 A59 2.09946 0.00002 -0.00010 0.00017 0.00004 2.09950 A60 1.81420 0.00004 0.00000 0.00031 0.00030 1.81450 A61 1.80728 0.00001 0.00007 -0.00010 -0.00002 1.80725 A62 1.87710 0.00000 -0.00008 0.00019 0.00011 1.87721 A63 2.04089 -0.00005 0.00001 -0.00026 -0.00025 2.04064 A64 1.78429 0.00004 -0.00002 0.00019 0.00018 1.78447 A65 2.09794 0.00002 0.00012 -0.00010 0.00002 2.09796 A66 1.81121 -0.00002 -0.00003 -0.00007 -0.00009 1.81111 A67 1.80737 0.00002 -0.00002 0.00011 0.00009 1.80746 A68 1.58671 -0.00001 -0.00019 0.00032 0.00012 1.58683 D1 -3.11691 0.00002 0.00019 0.00196 0.00214 -3.11477 D2 -1.02594 0.00000 0.00014 0.00187 0.00201 -1.02393 D3 1.07198 0.00002 0.00014 0.00198 0.00212 1.07410 D4 1.10695 0.00003 0.00034 0.00209 0.00242 1.10938 D5 -3.08527 0.00001 0.00029 0.00200 0.00230 -3.08297 D6 -0.98735 0.00002 0.00029 0.00211 0.00240 -0.98494 D7 -1.03390 0.00002 0.00013 0.00214 0.00227 -1.03163 D8 1.05706 0.00001 0.00009 0.00205 0.00214 1.05921 D9 -3.12820 0.00002 0.00009 0.00216 0.00225 -3.12595 D10 1.15605 0.00001 0.00006 -0.00200 -0.00194 1.15412 D11 -3.02972 0.00001 0.00003 -0.00196 -0.00193 -3.03166 D12 -0.93915 0.00001 0.00004 -0.00204 -0.00199 -0.94114 D13 -3.06292 -0.00001 -0.00007 -0.00206 -0.00213 -3.06504 D14 -0.96551 -0.00002 -0.00010 -0.00202 -0.00212 -0.96763 D15 1.12507 -0.00001 -0.00009 -0.00210 -0.00218 1.12288 D16 -0.92081 -0.00001 0.00016 -0.00236 -0.00220 -0.92301 D17 1.17660 -0.00001 0.00012 -0.00232 -0.00220 1.17440 D18 -3.01601 -0.00001 0.00014 -0.00240 -0.00226 -3.01827 D19 -2.97789 -0.00003 -0.00031 -0.00065 -0.00096 -2.97885 D20 -0.86107 -0.00002 -0.00037 -0.00039 -0.00076 -0.86183 D21 1.22111 0.00001 -0.00029 0.00008 -0.00021 1.22090 D22 1.23490 -0.00002 -0.00032 -0.00048 -0.00080 1.23410 D23 -2.93146 -0.00002 -0.00039 -0.00021 -0.00061 -2.93207 D24 -0.84929 0.00001 -0.00031 0.00026 -0.00005 -0.84934 D25 -0.87506 -0.00002 -0.00035 -0.00035 -0.00070 -0.87576 D26 1.24176 -0.00001 -0.00041 -0.00008 -0.00050 1.24126 D27 -2.95925 0.00002 -0.00033 0.00039 0.00005 -2.95919 D28 0.98037 -0.00001 -0.00066 -0.00035 -0.00103 0.97934 D29 -1.01346 0.00000 -0.00056 -0.00040 -0.00096 -1.01442 D30 3.12506 -0.00002 -0.00062 -0.00060 -0.00123 3.12383 D31 3.06246 0.00001 -0.00061 -0.00029 -0.00090 3.06156 D32 1.06863 0.00001 -0.00050 -0.00033 -0.00083 1.06780 D33 -1.07604 0.00000 -0.00057 -0.00053 -0.00110 -1.07714 D34 -1.12173 0.00001 -0.00063 -0.00049 -0.00113 -1.12286 D35 -3.11555 0.00001 -0.00052 -0.00053 -0.00106 -3.11662 D36 1.02296 0.00000 -0.00059 -0.00074 -0.00133 1.02163 D37 0.51378 -0.00003 -0.00044 -0.00434 -0.00477 0.50901 D38 -1.57998 -0.00001 -0.00041 -0.00428 -0.00469 -1.58467 D39 2.60656 -0.00002 -0.00038 -0.00437 -0.00475 2.60180 D40 0.02440 0.00001 0.00072 0.00348 0.00421 0.02860 D41 -1.39707 -0.00003 -0.00089 0.00293 0.00205 -1.39503 D42 -0.25007 0.00003 0.00041 0.00439 0.00480 -0.24527 D43 1.87149 0.00000 0.00043 0.00428 0.00471 1.87620 D44 -2.32082 -0.00003 0.00043 0.00373 0.00416 -2.31666 D45 -0.61149 -0.00003 -0.00178 -0.00513 -0.00691 -0.61839 D46 1.21890 0.00002 0.00061 0.00070 0.00132 1.22022 D47 -0.43531 0.00001 0.00207 0.00033 0.00238 -0.43293 D48 -3.09137 0.00002 0.00056 0.00084 0.00141 -3.08995 D49 1.53761 0.00000 0.00202 0.00047 0.00248 1.54009 D50 -0.96504 0.00002 0.00064 0.00075 0.00140 -0.96363 D51 -2.61925 0.00000 0.00211 0.00038 0.00247 -2.61678 D52 1.17976 0.00002 0.00071 -0.00012 0.00058 1.18034 D53 -0.87448 -0.00001 0.00075 -0.00060 0.00014 -0.87434 D54 -2.97882 0.00002 0.00075 -0.00013 0.00061 -2.97821 D55 -3.00061 0.00001 0.00066 -0.00018 0.00048 -3.00013 D56 1.22833 -0.00002 0.00070 -0.00066 0.00004 1.22837 D57 -0.87601 0.00000 0.00070 -0.00020 0.00051 -0.87550 D58 -0.91258 0.00000 0.00067 -0.00036 0.00031 -0.91227 D59 -2.96683 -0.00003 0.00071 -0.00084 -0.00013 -2.96696 D60 1.21202 0.00000 0.00071 -0.00037 0.00034 1.21236 D61 0.74055 -0.00001 -0.00020 -0.00110 -0.00130 0.73925 D62 -2.56852 0.00002 -0.00238 -0.00002 -0.00240 -2.57092 D63 -3.01665 -0.00001 0.00231 -0.00049 0.00182 -3.01484 D64 -0.04254 0.00002 0.00014 0.00059 0.00072 -0.04182 D65 -0.07337 0.00000 -0.00199 -0.00073 -0.00271 -0.07608 D66 2.06558 0.00001 -0.00371 -0.00072 -0.00442 2.06117 D67 -2.09246 -0.00003 0.00158 -0.00065 0.00094 -2.09151 D68 0.04650 -0.00002 -0.00014 -0.00063 -0.00077 0.04573 D69 -1.53828 -0.00001 -0.00077 -0.00046 -0.00123 -1.53952 D70 2.66468 -0.00002 -0.00068 -0.00090 -0.00159 2.66310 D71 0.58865 0.00001 -0.00065 -0.00060 -0.00125 0.58740 D72 1.04686 0.00003 0.00031 0.00059 0.00090 1.04776 D73 3.13517 0.00001 0.00025 0.00022 0.00047 3.13564 D74 -1.05023 0.00001 0.00026 0.00026 0.00052 -1.04971 D75 -3.11553 0.00002 0.00029 0.00075 0.00104 -3.11449 D76 -1.02722 0.00000 0.00024 0.00038 0.00062 -1.02661 D77 1.07056 0.00000 0.00025 0.00041 0.00066 1.07122 D78 -1.07028 0.00000 0.00024 0.00064 0.00088 -1.06940 D79 1.01803 -0.00002 0.00018 0.00027 0.00045 1.01848 D80 3.11582 -0.00002 0.00019 0.00031 0.00050 3.11631 D81 1.25269 -0.00001 -0.00531 -0.00037 -0.00567 1.24702 D82 -0.07464 0.00002 -0.00492 0.00045 -0.00447 -0.07911 D83 2.35077 0.00003 -0.00508 0.00057 -0.00450 2.34627 D84 -1.97840 -0.00002 -0.00501 0.00013 -0.00488 -1.98328 D85 -3.01616 -0.00002 -0.00230 -0.00077 -0.00308 -3.01923 D86 -0.59074 0.00000 -0.00246 -0.00065 -0.00311 -0.59385 D87 1.36326 -0.00005 -0.00239 -0.00109 -0.00349 1.35978 D88 0.06818 -0.00003 -0.00027 -0.00096 -0.00121 0.06697 D89 -2.35448 -0.00001 -0.00037 -0.00075 -0.00110 -2.35558 D90 1.96903 -0.00004 -0.00033 -0.00089 -0.00121 1.96782 D91 3.07234 -0.00002 -0.00186 -0.00001 -0.00188 3.07046 D92 0.64968 0.00000 -0.00196 0.00019 -0.00177 0.64791 D93 -1.31000 -0.00002 -0.00193 0.00005 -0.00188 -1.31187 D94 -0.25617 0.00001 0.00620 0.00056 0.00676 -0.24941 D95 -2.65054 0.00003 0.00638 0.00071 0.00708 -2.64346 D96 1.62331 -0.00002 0.00634 0.00051 0.00686 1.63017 D97 1.08960 0.00006 0.00038 0.00103 0.00142 1.09102 D98 -2.79889 0.00001 0.00043 0.00074 0.00117 -2.79772 D99 -0.79254 0.00003 0.00044 0.00078 0.00123 -0.79131 D100 -0.06308 0.00003 0.00016 0.00082 0.00097 -0.06210 D101 2.33162 -0.00003 0.00020 0.00053 0.00073 2.33234 D102 -1.94521 -0.00001 0.00022 0.00057 0.00078 -1.94444 D103 -0.59411 -0.00004 0.00115 -0.00001 0.00115 -0.59297 D104 1.35659 -0.00003 0.00105 0.00025 0.00129 1.35788 D105 -2.72238 -0.00001 0.00116 0.00016 0.00132 -2.72107 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.014236 0.001800 NO RMS Displacement 0.002179 0.001200 NO Predicted change in Energy=-1.149528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.542288 0.277324 -0.024444 2 6 0 -0.600648 -1.468060 0.419273 3 1 0 0.381019 -1.775327 0.785455 4 1 0 -1.345137 -1.623665 1.202308 5 1 0 -0.866525 -2.059115 -0.459228 6 6 0 -2.173510 0.803604 -0.588004 7 1 0 -2.881047 0.758003 0.241848 8 1 0 -2.120884 1.826972 -0.963565 9 1 0 -2.511207 0.144275 -1.389804 10 6 0 0.622781 0.490118 -1.386834 11 1 0 0.803119 1.549884 -1.567421 12 1 0 1.560667 -0.009818 -1.155857 13 1 0 0.186496 0.042522 -2.282350 14 6 0 -0.073934 1.236883 1.439448 15 1 0 0.874656 0.826916 1.787657 16 1 0 -0.829754 1.010727 2.198647 17 6 0 0.039189 2.747044 1.200121 18 1 0 -0.951869 3.161613 0.992306 19 1 0 0.661414 2.942513 0.324555 20 6 0 0.655716 3.448326 2.408626 21 1 0 1.658608 3.062449 2.611001 22 1 0 0.740184 4.523923 2.231683 23 1 0 0.049844 3.300986 3.308280 24 7 0 3.061337 0.961417 0.775241 25 8 0 3.141192 3.265901 -0.081425 26 8 0 2.554156 -1.132496 1.951725 27 16 0 3.945451 2.071577 0.046241 28 16 0 3.623447 -0.450457 1.253233 29 8 0 5.333066 2.164936 0.451490 30 8 0 4.971024 -0.474438 1.782668 31 9 0 4.031017 1.482759 -1.492859 32 9 0 3.752333 -1.277164 -0.172143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801848 0.000000 3 H 2.392030 1.091867 0.000000 4 H 2.400676 1.091614 1.782241 0.000000 5 H 2.398565 1.091696 1.784976 1.783084 0.000000 6 C 1.804288 2.940912 3.881095 3.127788 3.149596 7 H 2.402448 3.191717 4.165855 2.992298 3.533547 8 H 2.403189 3.883374 4.721773 4.147250 4.114540 9 H 2.399698 3.085874 4.096534 3.347294 2.902736 10 C 1.805208 2.931427 3.147941 3.878717 3.094685 11 H 2.410458 3.876275 4.095268 4.728406 4.128036 12 H 2.405196 3.046111 2.877027 4.075432 3.252103 13 H 2.384197 3.193779 3.571252 4.155108 2.974812 14 C 1.811930 2.938520 3.115782 3.139256 3.885456 15 H 2.365057 3.052198 2.831917 3.357895 4.050849 16 H 2.358527 3.059909 3.350400 2.863273 4.060736 17 C 2.817303 4.334307 4.554189 4.584699 5.164583 18 H 3.085556 4.678204 5.117885 4.806001 5.419431 19 H 2.945154 4.588565 4.748585 5.064255 5.288213 20 C 4.172565 5.450397 5.476924 5.584238 6.393255 21 H 4.421135 5.516649 5.326248 5.741651 6.483287 22 H 4.976791 6.402072 6.473108 6.572748 7.291015 23 H 4.538745 5.613671 5.678316 5.534733 6.615476 24 N 3.754144 4.408992 3.830662 5.126602 5.106430 25 O 4.743718 6.054952 5.812401 6.758918 6.675352 26 O 3.934565 3.523322 2.548713 4.000920 4.286301 27 S 4.833647 5.773664 5.296251 6.556037 6.361857 28 S 4.417632 4.424249 3.533756 5.105471 5.067559 29 O 6.189457 6.957633 6.337189 7.714637 7.556913 30 O 5.850420 5.821482 4.873899 6.446040 6.450913 31 F 4.952216 5.815145 5.397066 6.768814 6.131818 32 F 4.569685 4.397119 3.539903 5.290877 4.693369 6 7 8 9 10 6 C 0.000000 7 H 1.091486 0.000000 8 H 1.091374 1.781450 0.000000 9 H 1.091621 1.782058 1.779185 0.000000 10 C 2.925004 3.873136 3.081238 3.153014 0.000000 11 H 3.221260 4.180145 2.998535 3.604448 1.090063 12 H 3.863702 4.719317 4.118809 4.081499 1.087620 13 H 3.003279 4.036497 3.201165 2.843342 1.092079 14 C 2.950680 3.089249 3.211336 3.890856 3.005152 15 H 3.864664 4.061968 4.188388 4.693221 3.202229 16 H 3.100645 2.846179 3.511816 4.056476 3.903405 17 C 3.445343 3.660923 3.192802 4.470642 3.482332 18 H 3.090306 3.172106 2.640699 4.148531 3.908544 19 H 3.666673 4.162686 3.262647 4.564503 2.990750 20 C 4.896822 4.943831 4.659396 5.947623 4.812234 21 H 5.479155 5.615321 5.346819 6.473757 4.865440 22 H 5.502819 5.590610 5.066445 6.547368 5.420243 23 H 5.134321 4.945695 5.013326 6.212552 5.502121 24 N 5.411744 5.969742 5.534261 6.033936 3.292909 25 O 5.879250 6.531571 5.526131 6.588324 3.968811 26 O 5.705220 6.003257 6.254067 6.201117 4.184384 27 S 6.281059 6.954482 6.154669 6.889495 3.949032 28 S 6.210276 6.692661 6.564922 6.706215 4.105927 29 O 7.699510 8.336370 7.594601 8.306987 5.326465 30 O 7.635302 8.096176 7.945655 8.150531 5.466565 31 F 6.306835 7.163178 6.184215 6.678537 3.551430 32 F 6.294295 6.950901 6.690043 6.537210 3.793792 11 12 13 14 15 11 H 0.000000 12 H 1.782115 0.000000 13 H 1.778620 1.777659 0.000000 14 C 3.147769 3.310860 3.917410 0.000000 15 H 3.432834 3.136082 4.201642 1.090479 0.000000 16 H 4.140076 4.243622 4.695691 1.094894 1.762871 17 C 3.110638 3.932660 4.411774 1.533187 2.174878 18 H 3.497121 4.580984 4.663472 2.162242 3.069134 19 H 2.353522 3.422942 3.928288 2.166310 2.581064 20 C 4.408487 5.048092 5.815920 2.522336 2.702837 21 H 4.525364 4.861855 5.935651 2.776135 2.508004 22 H 4.825148 5.718691 6.384828 3.477795 3.726004 23 H 5.235097 5.759560 6.472357 2.787180 3.018879 24 N 3.306646 2.631435 4.296271 3.216672 2.413432 25 O 3.258754 3.792466 4.895352 4.094753 3.818285 26 O 4.758748 3.450289 4.991380 3.575366 2.585911 27 S 3.570758 3.385917 4.865094 4.335112 3.743193 28 S 4.462253 3.202021 4.955402 4.068465 3.077847 29 O 4.997469 4.641563 6.202072 5.574315 4.842836 30 O 5.717727 4.525631 6.299470 5.338353 4.298113 31 F 3.229457 2.905854 4.180661 5.050693 4.599406 32 F 4.317043 2.716111 4.348533 4.853656 4.068046 16 17 18 19 20 16 H 0.000000 17 C 2.183326 0.000000 18 H 2.469104 1.094189 0.000000 19 H 3.076946 1.091782 1.759709 0.000000 20 C 2.862272 1.527215 2.161595 2.144582 0.000000 21 H 3.251391 2.170847 3.073205 2.497322 1.093457 22 H 3.848161 2.170902 2.500997 2.478750 1.093322 23 H 2.692631 2.179747 2.527170 3.066779 1.094609 24 N 4.143562 3.535869 4.581899 3.144439 3.826183 25 O 5.104209 3.396173 4.232838 2.533515 3.522956 26 O 4.013132 4.684101 5.626017 4.778688 4.979635 27 S 5.344234 4.128750 5.105581 3.408943 4.277693 28 S 4.781199 4.803513 5.835121 4.598731 5.034170 29 O 6.508848 5.378144 6.386411 4.737623 5.230207 30 O 6.002315 5.919485 6.994726 5.689850 5.865304 31 F 6.121857 4.978479 5.815819 4.097329 5.520661 32 F 5.643635 5.644892 6.571773 5.254157 6.211253 21 22 23 24 25 21 H 0.000000 22 H 1.767284 0.000000 23 H 1.769525 1.769521 0.000000 24 N 3.122819 4.494489 4.578095 0.000000 25 O 3.080358 3.563415 4.587783 2.459858 0.000000 26 O 4.339841 5.946760 5.269495 2.454755 4.881005 27 S 3.576238 4.589543 5.227628 1.595479 1.445525 28 S 4.247897 5.832240 5.573793 1.593057 3.978090 29 O 4.355532 5.461545 6.112633 2.591143 2.510066 30 O 4.916077 6.563935 6.387435 2.592969 4.562155 31 F 4.996540 5.826704 6.496662 2.521182 2.442034 32 F 5.564335 6.964484 6.839680 2.527105 4.584885 26 27 28 29 30 26 O 0.000000 27 S 3.979027 0.000000 28 S 1.447913 2.814457 0.000000 29 O 4.565754 1.448591 3.225813 0.000000 30 O 2.510552 3.247948 1.448047 2.978154 0.000000 31 F 4.570103 1.650108 3.382967 2.437455 3.929798 32 F 2.442821 3.361406 1.652802 3.838709 2.439439 31 32 31 F 0.000000 32 F 3.072318 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.624306 -0.461121 -0.367446 2 6 0 -2.725915 -2.205696 0.071635 3 1 0 -1.739949 -2.550885 0.389262 4 1 0 -3.437517 -2.338340 0.888733 5 1 0 -3.054974 -2.781556 -0.795490 6 6 0 -4.259953 0.127907 -0.850313 7 1 0 -4.928377 0.103566 0.012218 8 1 0 -4.187496 1.150784 -1.223903 9 1 0 -4.659571 -0.513983 -1.637663 10 6 0 -1.518362 -0.283454 -1.783107 11 1 0 -1.307797 0.769992 -1.967906 12 1 0 -0.589652 -0.818799 -1.599200 13 1 0 -2.013029 -0.709602 -2.658515 14 6 0 -2.051651 0.472206 1.076179 15 1 0 -1.103352 0.025705 1.377028 16 1 0 -2.778305 0.269613 1.869731 17 6 0 -1.894338 1.978541 0.837704 18 1 0 -2.878173 2.430397 0.679136 19 1 0 -1.307711 2.156039 -0.065817 20 6 0 -1.195481 2.649791 2.018132 21 1 0 -0.199033 2.226203 2.170815 22 1 0 -1.079855 3.722556 1.841617 23 1 0 -1.762859 2.519649 2.945123 24 7 0 1.036119 0.085624 0.261804 25 8 0 1.160177 2.390485 -0.588562 26 8 0 0.508517 -1.994953 1.452878 27 16 0 1.924929 1.166728 -0.504213 28 16 0 1.567804 -1.348646 0.706789 29 8 0 3.332766 1.206761 -0.165377 30 8 0 2.937255 -1.425113 1.171115 31 9 0 1.915304 0.583980 -2.047964 32 9 0 1.598047 -2.171361 -0.726383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010622 0.2834362 0.2392072 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.9143137779 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.8431573429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8668061467 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000042 0.000359 Ang= -0.04 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2431. Iteration 1 A*A^-1 deviation from orthogonality is 4.29D-15 for 2422 1032. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-13 for 2432 2302. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62404721 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000073673 0.000014085 0.000025022 2 6 -0.000024811 -0.000049014 -0.000043709 3 1 -0.000011933 0.000011277 0.000068144 4 1 -0.000015336 0.000000713 -0.000011070 5 1 0.000012456 0.000015173 -0.000011648 6 6 -0.000048160 0.000039131 -0.000013515 7 1 0.000000661 0.000015121 0.000006935 8 1 0.000003291 0.000000894 0.000010656 9 1 0.000002777 0.000012484 0.000005638 10 6 -0.000042379 -0.000099364 -0.000033581 11 1 -0.000024526 -0.000018830 -0.000019256 12 1 0.000023596 0.000096605 0.000084183 13 1 -0.000002444 0.000024578 -0.000015630 14 6 -0.000026793 0.000003217 0.000044655 15 1 -0.000047426 -0.000092183 -0.000046427 16 1 0.000015276 0.000011260 0.000003827 17 6 0.000006780 0.000018317 -0.000048359 18 1 0.000009250 0.000006132 0.000010896 19 1 -0.000004246 0.000002250 0.000010539 20 6 0.000018744 0.000002699 0.000028588 21 1 0.000004795 -0.000001009 -0.000008660 22 1 0.000015033 -0.000001601 0.000000762 23 1 0.000014316 0.000003912 -0.000002620 24 7 0.000088744 0.000024927 0.000092770 25 8 -0.000003086 0.000035497 0.000015590 26 8 -0.000035423 0.000135429 -0.000059912 27 16 0.000066374 -0.000136757 -0.000041285 28 16 0.000034344 -0.000065120 -0.000034567 29 8 -0.000002019 0.000025195 -0.000016959 30 8 -0.000046229 -0.000027274 -0.000027923 31 9 -0.000013739 0.000018116 0.000020434 32 9 -0.000041562 -0.000025862 0.000006479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136757 RMS 0.000040256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057172 RMS 0.000016676 Search for a local minimum. Step number 29 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= -3.21D-06 DEPred=-1.15D-06 R= 2.79D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 9.2762D-01 8.5420D-02 Trust test= 2.79D+00 RLast= 2.85D-02 DXMaxT set to 5.52D-01 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00128 0.00197 0.00253 0.00373 Eigenvalues --- 0.00434 0.00466 0.00584 0.00852 0.01160 Eigenvalues --- 0.01420 0.01952 0.02325 0.02697 0.03077 Eigenvalues --- 0.03551 0.03966 0.04028 0.04483 0.04701 Eigenvalues --- 0.04756 0.04952 0.05273 0.05462 0.05501 Eigenvalues --- 0.05575 0.05640 0.06085 0.06103 0.06268 Eigenvalues --- 0.06462 0.06699 0.06999 0.07460 0.08269 Eigenvalues --- 0.08679 0.08838 0.09796 0.10771 0.10842 Eigenvalues --- 0.11306 0.11455 0.11961 0.12464 0.13690 Eigenvalues --- 0.13922 0.14383 0.15715 0.15799 0.15891 Eigenvalues --- 0.16023 0.16059 0.16110 0.16220 0.16461 Eigenvalues --- 0.17819 0.18530 0.19045 0.21546 0.23533 Eigenvalues --- 0.24659 0.24896 0.25137 0.25986 0.29288 Eigenvalues --- 0.29628 0.29905 0.32633 0.33897 0.34067 Eigenvalues --- 0.34276 0.34368 0.34532 0.34619 0.34650 Eigenvalues --- 0.34673 0.34689 0.34699 0.34715 0.34749 Eigenvalues --- 0.34936 0.35875 0.36815 0.41553 0.45446 Eigenvalues --- 0.50147 0.81204 0.91352 0.99090 1.00614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.77558665D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01662 -0.74876 -0.82270 0.46962 0.08522 Iteration 1 RMS(Cart)= 0.00164277 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40500 0.00002 0.00014 0.00000 0.00014 3.40514 R2 3.40961 0.00004 0.00018 0.00003 0.00020 3.40982 R3 3.41135 -0.00002 -0.00022 -0.00003 -0.00025 3.41110 R4 3.42405 0.00001 0.00009 -0.00005 0.00003 3.42408 R5 2.06333 -0.00001 -0.00014 0.00011 -0.00004 2.06329 R6 2.06285 0.00000 -0.00001 -0.00001 -0.00002 2.06283 R7 2.06301 0.00000 0.00000 0.00000 0.00000 2.06300 R8 4.81637 -0.00002 0.00098 0.00015 0.00113 4.81750 R9 2.06261 0.00000 0.00000 0.00000 0.00000 2.06261 R10 2.06240 -0.00001 -0.00006 -0.00001 -0.00007 2.06233 R11 2.06287 0.00000 0.00004 -0.00004 0.00000 2.06287 R12 2.05992 -0.00002 -0.00035 0.00020 -0.00015 2.05977 R13 2.05530 0.00000 -0.00002 -0.00004 -0.00006 2.05524 R14 2.06373 0.00000 0.00005 -0.00002 0.00003 2.06376 R15 5.13271 0.00000 0.00034 -0.00030 0.00003 5.13274 R16 2.06071 0.00000 -0.00008 0.00002 -0.00006 2.06065 R17 2.06905 -0.00001 -0.00004 -0.00003 -0.00007 2.06898 R18 2.89730 0.00003 0.00011 0.00006 0.00018 2.89748 R19 4.56072 0.00006 0.00240 0.00107 0.00348 4.56420 R20 4.88666 -0.00005 -0.00101 -0.00253 -0.00354 4.88312 R21 2.06772 0.00000 0.00003 -0.00006 -0.00003 2.06769 R22 2.06317 -0.00001 -0.00013 0.00003 -0.00010 2.06307 R23 2.88602 0.00002 0.00009 0.00011 0.00020 2.88622 R24 4.78765 0.00002 0.00292 0.00114 0.00407 4.79172 R25 2.06633 -0.00001 -0.00003 -0.00001 -0.00004 2.06629 R26 2.06608 0.00000 -0.00005 0.00005 0.00000 2.06608 R27 2.06851 -0.00001 0.00000 -0.00003 -0.00003 2.06848 R28 3.01502 0.00001 0.00003 -0.00016 -0.00014 3.01488 R29 3.01044 -0.00003 -0.00007 -0.00035 -0.00043 3.01001 R30 2.73165 0.00005 0.00019 -0.00001 0.00018 2.73183 R31 2.73616 -0.00005 0.00000 -0.00009 -0.00010 2.73606 R32 2.73744 -0.00001 0.00012 -0.00004 0.00008 2.73752 R33 3.11825 -0.00003 -0.00029 -0.00006 -0.00035 3.11790 R34 2.73641 -0.00005 0.00002 -0.00005 -0.00004 2.73638 R35 3.12334 -0.00003 -0.00008 -0.00003 -0.00010 3.12324 A1 1.90729 0.00000 -0.00019 0.00001 -0.00017 1.90711 A2 1.89752 -0.00001 0.00011 -0.00014 -0.00003 1.89748 A3 1.89906 0.00001 0.00048 0.00008 0.00056 1.89962 A4 1.88954 0.00000 -0.00004 0.00002 -0.00002 1.88953 A5 1.90876 0.00000 0.00012 0.00001 0.00013 1.90889 A6 1.96112 0.00000 -0.00049 0.00002 -0.00047 1.96065 A7 1.90293 -0.00003 0.00001 0.00005 0.00005 1.90299 A8 1.91433 0.00000 -0.00002 0.00008 0.00005 1.91438 A9 1.91152 0.00000 -0.00002 -0.00020 -0.00022 1.91129 A10 1.90974 0.00001 -0.00008 -0.00001 -0.00009 1.90965 A11 1.91398 0.00001 -0.00006 0.00001 -0.00004 1.91393 A12 1.91130 0.00000 0.00017 0.00008 0.00025 1.91155 A13 2.58502 0.00002 0.00066 0.00046 0.00111 2.58613 A14 1.91388 0.00000 0.00013 0.00001 0.00014 1.91403 A15 1.91495 0.00000 0.00023 -0.00017 0.00006 1.91500 A16 1.91020 -0.00001 -0.00015 -0.00007 -0.00022 1.90998 A17 1.90929 0.00000 -0.00012 0.00010 -0.00002 1.90926 A18 1.90993 0.00001 -0.00002 0.00013 0.00010 1.91004 A19 1.90553 0.00001 -0.00007 0.00001 -0.00006 1.90547 A20 1.92453 0.00000 -0.00042 0.00008 -0.00034 1.92419 A21 1.91993 -0.00003 0.00016 -0.00019 -0.00003 1.91989 A22 1.88885 0.00002 0.00060 0.00007 0.00068 1.88952 A23 1.91708 0.00001 0.00037 -0.00017 0.00021 1.91729 A24 1.90573 -0.00002 -0.00078 0.00001 -0.00077 1.90496 A25 1.90736 0.00002 0.00006 0.00021 0.00027 1.90763 A26 2.98154 0.00004 0.00002 0.00057 0.00060 2.98214 A27 1.85849 -0.00001 -0.00002 -0.00018 -0.00020 1.85828 A28 1.84667 0.00000 0.00029 0.00018 0.00047 1.84714 A29 1.99828 0.00001 -0.00004 0.00011 0.00008 1.99836 A30 1.87698 0.00000 0.00004 -0.00008 -0.00004 1.87694 A31 1.93475 -0.00001 -0.00037 -0.00002 -0.00037 1.93437 A32 1.94188 0.00000 0.00011 -0.00002 0.00008 1.94196 A33 2.25654 0.00002 0.00049 -0.00002 0.00047 2.25701 A34 2.62620 0.00001 0.00011 0.00068 0.00079 2.62700 A35 1.02439 -0.00002 -0.00007 -0.00004 -0.00010 1.02429 A36 1.91347 0.00000 0.00031 -0.00020 0.00010 1.91357 A37 1.92152 0.00001 0.00008 0.00036 0.00046 1.92199 A38 1.93752 0.00000 0.00015 -0.00020 -0.00006 1.93746 A39 1.87135 0.00001 0.00034 -0.00010 0.00023 1.87159 A40 1.91979 0.00000 -0.00014 0.00008 -0.00006 1.91973 A41 1.89897 -0.00001 -0.00073 0.00008 -0.00066 1.89831 A42 2.35915 -0.00001 -0.00012 -0.00021 -0.00032 2.35883 A43 1.93335 -0.00001 -0.00002 -0.00006 -0.00008 1.93328 A44 1.93357 0.00000 -0.00035 0.00011 -0.00025 1.93332 A45 1.94456 0.00001 0.00042 -0.00012 0.00030 1.94486 A46 1.88207 0.00000 -0.00020 0.00004 -0.00017 1.88190 A47 1.88393 0.00000 0.00011 0.00004 0.00015 1.88409 A48 1.88410 0.00000 0.00003 0.00000 0.00003 1.88413 A49 2.39282 0.00000 0.00018 0.00059 0.00078 2.39360 A50 1.71574 -0.00001 -0.00065 -0.00041 -0.00106 1.71468 A51 2.16307 0.00001 0.00072 -0.00003 0.00068 2.16375 A52 2.00972 0.00002 -0.00072 -0.00001 -0.00073 2.00899 A53 1.16832 0.00000 -0.00008 -0.00017 -0.00026 1.16807 A54 2.12673 0.00003 0.00100 0.00098 0.00198 2.12871 A55 1.66304 0.00004 0.00061 0.00089 0.00150 1.66453 A56 1.88277 -0.00002 0.00014 -0.00028 -0.00014 1.88264 A57 2.03513 0.00006 -0.00012 0.00010 -0.00003 2.03511 A58 1.77892 0.00002 -0.00011 0.00018 0.00007 1.77898 A59 2.09950 -0.00004 0.00010 -0.00014 -0.00004 2.09947 A60 1.81450 -0.00002 0.00011 -0.00005 0.00006 1.81456 A61 1.80725 0.00000 -0.00016 0.00030 0.00014 1.80740 A62 1.87721 -0.00001 0.00018 -0.00041 -0.00023 1.87698 A63 2.04064 -0.00001 -0.00026 -0.00003 -0.00029 2.04035 A64 1.78447 0.00002 0.00037 0.00016 0.00054 1.78501 A65 2.09796 0.00001 -0.00028 0.00035 0.00008 2.09804 A66 1.81111 -0.00002 -0.00007 0.00003 -0.00004 1.81107 A67 1.80746 0.00001 0.00021 -0.00010 0.00011 1.80756 A68 1.58683 0.00000 -0.00021 -0.00011 -0.00030 1.58653 D1 -3.11477 0.00001 0.00200 0.00185 0.00385 -3.11092 D2 -1.02393 0.00001 0.00189 0.00192 0.00381 -1.02013 D3 1.07410 0.00001 0.00207 0.00193 0.00401 1.07810 D4 1.10938 0.00002 0.00209 0.00191 0.00399 1.11337 D5 -3.08297 0.00001 0.00198 0.00197 0.00395 -3.07902 D6 -0.98494 0.00002 0.00216 0.00198 0.00415 -0.98079 D7 -1.03163 0.00001 0.00232 0.00191 0.00424 -1.02739 D8 1.05921 0.00001 0.00221 0.00198 0.00419 1.06340 D9 -3.12595 0.00001 0.00240 0.00199 0.00439 -3.12156 D10 1.15412 0.00001 -0.00195 -0.00091 -0.00286 1.15126 D11 -3.03166 0.00001 -0.00187 -0.00089 -0.00276 -3.03442 D12 -0.94114 0.00001 -0.00190 -0.00103 -0.00293 -0.94408 D13 -3.06504 0.00000 -0.00194 -0.00106 -0.00301 -3.06805 D14 -0.96763 -0.00001 -0.00186 -0.00104 -0.00291 -0.97054 D15 1.12288 -0.00001 -0.00190 -0.00118 -0.00308 1.11980 D16 -0.92301 0.00000 -0.00250 -0.00102 -0.00351 -0.92652 D17 1.17440 0.00000 -0.00242 -0.00100 -0.00342 1.17099 D18 -3.01827 0.00000 -0.00245 -0.00114 -0.00359 -3.02186 D19 -2.97885 -0.00001 -0.00083 -0.00065 -0.00148 -2.98032 D20 -0.86183 -0.00002 -0.00053 -0.00094 -0.00146 -0.86329 D21 1.22090 0.00000 0.00000 -0.00075 -0.00075 1.22015 D22 1.23410 -0.00001 -0.00065 -0.00059 -0.00124 1.23286 D23 -2.93207 -0.00001 -0.00035 -0.00088 -0.00123 -2.93329 D24 -0.84934 0.00000 0.00019 -0.00070 -0.00051 -0.84985 D25 -0.87576 -0.00001 -0.00046 -0.00063 -0.00109 -0.87685 D26 1.24126 -0.00001 -0.00017 -0.00092 -0.00108 1.24019 D27 -2.95919 0.00000 0.00037 -0.00073 -0.00036 -2.95956 D28 0.97934 0.00000 0.00021 -0.00010 0.00011 0.97945 D29 -1.01442 0.00000 0.00003 -0.00001 0.00003 -1.01439 D30 3.12383 -0.00001 -0.00029 -0.00018 -0.00047 3.12336 D31 3.06156 0.00000 0.00034 -0.00003 0.00030 3.06186 D32 1.06780 0.00000 0.00017 0.00006 0.00023 1.06803 D33 -1.07714 -0.00001 -0.00016 -0.00012 -0.00027 -1.07741 D34 -1.12286 0.00001 0.00006 0.00001 0.00007 -1.12279 D35 -3.11662 0.00001 -0.00011 0.00010 -0.00001 -3.11663 D36 1.02163 0.00000 -0.00044 -0.00008 -0.00051 1.02112 D37 0.50901 -0.00002 -0.00560 -0.00467 -0.01028 0.49873 D38 -1.58467 -0.00001 -0.00553 -0.00479 -0.01032 -1.59499 D39 2.60180 -0.00002 -0.00566 -0.00488 -0.01054 2.59126 D40 0.02860 0.00001 0.00454 0.00402 0.00856 0.03716 D41 -1.39503 -0.00002 0.00434 0.00350 0.00785 -1.38718 D42 -0.24527 0.00001 0.00415 0.00457 0.00872 -0.23655 D43 1.87620 0.00000 0.00397 0.00443 0.00840 1.88460 D44 -2.31666 -0.00001 0.00327 0.00447 0.00775 -2.30891 D45 -0.61839 -0.00002 -0.00471 -0.00449 -0.00921 -0.62760 D46 1.22022 0.00002 0.00059 0.00085 0.00144 1.22166 D47 -0.43293 0.00001 -0.00028 0.00032 0.00004 -0.43289 D48 -3.08995 0.00002 0.00093 0.00093 0.00186 -3.08809 D49 1.54009 0.00000 0.00006 0.00040 0.00046 1.54055 D50 -0.96363 0.00001 0.00087 0.00085 0.00171 -0.96192 D51 -2.61678 0.00000 0.00001 0.00032 0.00031 -2.61647 D52 1.18034 0.00001 0.00059 0.00023 0.00083 1.18117 D53 -0.87434 0.00000 -0.00005 0.00027 0.00021 -0.87414 D54 -2.97821 0.00001 0.00072 0.00006 0.00078 -2.97744 D55 -3.00013 0.00000 0.00027 0.00006 0.00034 -2.99979 D56 1.22837 -0.00001 -0.00037 0.00009 -0.00028 1.22809 D57 -0.87550 0.00000 0.00040 -0.00011 0.00028 -0.87521 D58 -0.91227 0.00000 0.00016 -0.00006 0.00009 -0.91218 D59 -2.96696 -0.00001 -0.00049 -0.00003 -0.00052 -2.96748 D60 1.21236 0.00000 0.00028 -0.00023 0.00004 1.21240 D61 0.73925 -0.00001 -0.00150 -0.00164 -0.00314 0.73611 D62 -2.57092 0.00001 0.00035 -0.00055 -0.00021 -2.57113 D63 -3.01484 -0.00001 -0.00134 -0.00079 -0.00212 -3.01695 D64 -0.04182 0.00001 0.00051 0.00030 0.00081 -0.04101 D65 -0.07608 -0.00001 -0.00048 -0.00103 -0.00150 -0.07758 D66 2.06117 0.00001 0.00036 -0.00032 0.00004 2.06121 D67 -2.09151 -0.00003 -0.00139 -0.00104 -0.00242 -2.09394 D68 0.04573 -0.00001 -0.00055 -0.00033 -0.00088 0.04485 D69 -1.53952 0.00000 -0.00088 0.00001 -0.00088 -1.54040 D70 2.66310 0.00000 -0.00150 0.00011 -0.00139 2.66170 D71 0.58740 0.00000 -0.00112 0.00004 -0.00109 0.58631 D72 1.04776 0.00000 0.00047 0.00018 0.00066 1.04843 D73 3.13564 0.00000 -0.00003 0.00026 0.00024 3.13589 D74 -1.04971 0.00000 0.00006 0.00025 0.00032 -1.04939 D75 -3.11449 0.00000 0.00086 -0.00015 0.00071 -3.11378 D76 -1.02661 0.00000 0.00036 -0.00007 0.00029 -1.02632 D77 1.07122 0.00000 0.00045 -0.00008 0.00036 1.07159 D78 -1.06940 0.00000 0.00076 -0.00018 0.00056 -1.06884 D79 1.01848 0.00000 0.00026 -0.00011 0.00014 1.01863 D80 3.11631 0.00000 0.00035 -0.00012 0.00022 3.11653 D81 1.24702 0.00001 0.00154 -0.00001 0.00154 1.24856 D82 -0.07911 0.00001 0.00205 0.00141 0.00345 -0.07566 D83 2.34627 -0.00001 0.00224 0.00097 0.00321 2.34948 D84 -1.98328 0.00003 0.00193 0.00148 0.00341 -1.97988 D85 -3.01923 -0.00001 -0.00003 0.00010 0.00006 -3.01917 D86 -0.59385 -0.00003 0.00015 -0.00033 -0.00018 -0.59404 D87 1.35978 0.00001 -0.00016 0.00018 0.00002 1.35979 D88 0.06697 -0.00002 -0.00082 -0.00053 -0.00135 0.06562 D89 -2.35558 -0.00001 -0.00032 -0.00059 -0.00091 -2.35650 D90 1.96782 -0.00003 -0.00069 -0.00057 -0.00126 1.96657 D91 3.07046 -0.00001 0.00063 0.00045 0.00109 3.07155 D92 0.64791 0.00000 0.00113 0.00039 0.00153 0.64944 D93 -1.31187 -0.00002 0.00076 0.00042 0.00119 -1.31069 D94 -0.24941 -0.00001 -0.00136 -0.00076 -0.00213 -0.25154 D95 -2.64346 -0.00003 -0.00144 -0.00042 -0.00187 -2.64533 D96 1.63017 0.00000 -0.00139 -0.00069 -0.00208 1.62809 D97 1.09102 0.00004 0.00082 0.00063 0.00145 1.09247 D98 -2.79772 0.00002 0.00031 0.00049 0.00080 -2.79692 D99 -0.79131 0.00002 0.00037 0.00059 0.00095 -0.79036 D100 -0.06210 0.00002 0.00071 0.00044 0.00114 -0.06096 D101 2.33234 0.00000 0.00020 0.00030 0.00050 2.33284 D102 -1.94444 0.00000 0.00026 0.00039 0.00065 -1.94379 D103 -0.59297 -0.00002 -0.00056 -0.00020 -0.00076 -0.59373 D104 1.35788 -0.00003 -0.00026 -0.00057 -0.00084 1.35704 D105 -2.72107 -0.00003 -0.00051 -0.00020 -0.00071 -2.72178 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007596 0.001800 NO RMS Displacement 0.001645 0.001200 NO Predicted change in Energy=-1.265066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.543079 0.276825 -0.024129 2 6 0 -0.601671 -1.468797 0.418913 3 1 0 0.378734 -1.775320 0.789022 4 1 0 -1.349157 -1.625330 1.198888 5 1 0 -0.863283 -2.059673 -0.460987 6 6 0 -2.174289 0.803134 -0.588044 7 1 0 -2.882838 0.754440 0.240767 8 1 0 -2.122317 1.827579 -0.960642 9 1 0 -2.510162 0.145734 -1.392192 10 6 0 0.622224 0.489984 -1.386085 11 1 0 0.801311 1.549836 -1.566934 12 1 0 1.560478 -0.008871 -1.154426 13 1 0 0.187015 0.042264 -2.282081 14 6 0 -0.074606 1.236606 1.439601 15 1 0 0.874035 0.826626 1.787555 16 1 0 -0.830089 1.010856 2.199206 17 6 0 0.039165 2.746769 1.199994 18 1 0 -0.951750 3.161923 0.992748 19 1 0 0.661354 2.942304 0.324484 20 6 0 0.656811 3.447862 2.408170 21 1 0 1.659848 3.061887 2.609520 22 1 0 0.741421 4.523400 2.230947 23 1 0 0.051772 3.300832 3.308416 24 7 0 3.063038 0.962813 0.775996 25 8 0 3.143250 3.267100 -0.080862 26 8 0 2.553585 -1.130226 1.952148 27 16 0 3.946976 2.072189 0.045747 28 16 0 3.623678 -0.449472 1.253736 29 8 0 5.335159 2.164707 0.449387 30 8 0 4.971077 -0.474350 1.783530 31 9 0 4.030139 1.483291 -1.493255 32 9 0 3.752085 -1.276789 -0.171267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801921 0.000000 3 H 2.392124 1.091848 0.000000 4 H 2.400776 1.091603 1.782160 0.000000 5 H 2.398458 1.091695 1.784933 1.783231 0.000000 6 C 1.804396 2.940878 3.881065 3.125925 3.151276 7 H 2.402656 3.190336 4.163907 2.988893 3.534161 8 H 2.403307 3.883508 4.722019 4.145350 4.116497 9 H 2.399624 3.086932 4.098032 3.346386 2.905714 10 C 1.805074 2.931341 3.149918 3.878528 3.092456 11 H 2.410018 3.876093 4.097043 4.728209 4.125839 12 H 2.405025 3.046583 2.879905 4.076395 3.249810 13 H 2.384618 3.193853 3.573799 4.154255 2.972818 14 C 1.811946 2.939185 3.114557 3.142148 3.885833 15 H 2.364887 3.052844 2.830638 3.361725 4.050300 16 H 2.358896 3.061094 3.348529 2.866974 4.062742 17 C 2.817464 4.334946 4.553405 4.587231 5.164799 18 H 3.086234 4.679254 5.117428 4.808141 5.420907 19 H 2.945669 4.589332 4.748858 5.066559 5.287841 20 C 4.172684 5.451097 5.475455 5.587804 6.393410 21 H 4.421036 5.517276 5.324851 5.745781 6.482637 22 H 4.976816 6.402640 6.471829 6.575906 7.290983 23 H 4.539198 5.614765 5.676405 5.538933 6.616701 24 N 3.756975 4.412520 3.834453 5.132717 5.107009 25 O 4.746997 6.058294 5.815948 6.764270 6.676175 26 O 3.933801 3.524356 2.549311 4.005487 4.285100 27 S 4.836198 5.776507 5.299824 6.561281 6.361419 28 S 4.418405 4.426006 3.536028 5.110258 5.066147 29 O 6.192091 6.960549 6.340766 7.720506 7.556113 30 O 5.851308 5.822939 4.875570 6.450729 6.449098 31 F 4.952597 5.815916 5.400009 6.771114 6.128928 32 F 4.569880 4.397769 3.542624 5.293531 4.690253 6 7 8 9 10 6 C 0.000000 7 H 1.091486 0.000000 8 H 1.091338 1.781405 0.000000 9 H 1.091622 1.782123 1.779118 0.000000 10 C 2.924964 3.873247 3.082639 3.151252 0.000000 11 H 3.220246 4.180118 2.998721 3.601096 1.089984 12 H 3.863758 4.719350 4.119840 4.080508 1.087586 13 H 3.004070 4.036824 3.204147 2.842072 1.092093 14 C 2.950916 3.091254 3.209912 3.891142 3.004583 15 H 3.864750 4.063478 4.187197 4.693313 3.201363 16 H 3.101416 2.848686 3.510203 4.058228 3.903182 17 C 3.445892 3.664367 3.191435 4.470333 3.481500 18 H 3.091502 3.176562 2.639400 4.148973 3.908388 19 H 3.667373 4.165939 3.262358 4.563583 2.990226 20 C 4.897654 4.947855 4.658086 5.947816 4.811093 21 H 5.479688 5.618834 5.345497 6.473533 4.863765 22 H 5.503494 5.594741 5.065045 6.547051 5.419001 23 H 5.135781 4.950406 5.012185 6.214005 5.501330 24 N 5.414397 5.973553 5.536392 6.035662 3.294805 25 O 5.882565 6.536868 5.529234 6.589657 3.971342 26 O 5.704669 6.002957 6.252760 6.201147 4.183185 27 S 6.283476 6.958510 6.157026 6.890104 3.950632 28 S 6.211086 6.694046 6.565431 6.706653 4.106088 29 O 7.702074 8.340734 7.597090 8.307630 5.327796 30 O 7.636267 8.097779 7.946420 8.150991 5.467076 31 F 6.306897 7.164308 6.185057 6.676438 3.551342 32 F 6.294576 6.951106 6.690950 6.536817 3.793851 11 12 13 14 15 11 H 0.000000 12 H 1.782152 0.000000 13 H 1.778079 1.777814 0.000000 14 C 3.147157 3.309636 3.917373 0.000000 15 H 3.432334 3.134407 4.201089 1.090447 0.000000 16 H 4.139538 4.242817 4.696232 1.094859 1.762791 17 C 3.109567 3.930806 4.411468 1.533280 2.174669 18 H 3.496287 4.579911 4.664071 2.162385 3.069010 19 H 2.352875 3.421262 3.928029 2.166687 2.581067 20 C 4.407362 5.045563 5.815261 2.522450 2.702449 21 H 4.523953 4.858674 5.934232 2.776454 2.507892 22 H 4.823854 5.716037 6.383992 3.477808 3.725631 23 H 5.234199 5.757368 6.472265 2.787377 3.018416 24 N 3.308977 2.632182 4.297761 3.218718 2.415271 25 O 3.262221 3.793374 4.897372 4.097476 3.820502 26 O 4.757849 3.448840 4.990399 3.573791 2.584037 27 S 3.573346 3.386236 4.865869 4.337529 3.745436 28 S 4.463089 3.201587 4.955245 4.068748 3.077974 29 O 4.999939 4.641645 6.202344 5.577406 4.845904 30 O 5.719256 4.525532 6.299471 5.338968 4.298640 31 F 3.230355 2.905267 4.179523 5.050885 4.599556 32 F 4.317958 2.716129 4.348007 4.853413 4.067495 16 17 18 19 20 16 H 0.000000 17 C 2.183442 0.000000 18 H 2.469298 1.094174 0.000000 19 H 3.077252 1.091729 1.759805 0.000000 20 C 2.862436 1.527321 2.161632 2.144145 0.000000 21 H 3.251903 2.170870 3.073175 2.496534 1.093436 22 H 3.848197 2.170817 2.500717 2.478079 1.093320 23 H 2.692957 2.180044 2.527583 3.066592 1.094593 24 N 4.145391 3.536394 4.582750 3.144891 3.824839 25 O 5.106541 3.398041 4.234705 2.535667 3.522830 26 O 4.011797 4.681787 5.624088 4.776540 4.976404 27 S 5.346416 4.130174 5.107040 3.410295 4.277699 28 S 4.781475 4.802871 5.834795 4.598154 5.032318 29 O 6.511798 5.380498 6.388654 4.739695 5.231659 30 O 6.002678 5.919449 6.994834 5.689997 5.864027 31 F 6.122032 4.977735 5.815259 4.096537 5.519058 32 F 5.643472 5.644037 6.571390 5.253489 6.209392 21 22 23 24 25 21 H 0.000000 22 H 1.767158 0.000000 23 H 1.769593 1.769528 0.000000 24 N 3.120395 4.492724 4.576812 0.000000 25 O 3.079082 3.562518 4.587546 2.459751 0.000000 26 O 4.336440 5.943497 5.266194 2.454320 4.880297 27 S 3.575387 4.589022 5.227542 1.595407 1.445620 28 S 4.245517 5.830249 5.571804 1.592827 3.978048 29 O 4.356491 5.462583 6.113837 2.591092 2.510159 30 O 4.914414 6.562597 6.385674 2.592523 4.562385 31 F 4.994297 5.824741 6.495145 2.521048 2.442008 32 F 5.561865 6.962537 6.837772 2.527432 4.585388 26 27 28 29 30 26 O 0.000000 27 S 3.978864 0.000000 28 S 1.447862 2.814699 0.000000 29 O 4.566402 1.448632 3.226465 0.000000 30 O 2.510551 3.248620 1.448028 2.979450 0.000000 31 F 4.569626 1.649922 3.383303 2.437470 3.931290 32 F 2.442698 3.361656 1.652748 3.838650 2.439484 31 32 31 F 0.000000 32 F 3.072948 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.625629 -0.459921 -0.367372 2 6 0 -2.728713 -2.204826 0.070347 3 1 0 -1.744032 -2.550051 0.391835 4 1 0 -3.443587 -2.338104 0.884467 5 1 0 -3.053958 -2.780086 -0.798611 6 6 0 -4.260870 0.130451 -0.850379 7 1 0 -4.930497 0.103179 0.011129 8 1 0 -4.188179 1.154510 -1.220565 9 1 0 -4.659137 -0.508976 -1.640414 10 6 0 -1.519278 -0.282095 -1.782525 11 1 0 -1.309247 0.771415 -1.967103 12 1 0 -0.590497 -0.817087 -1.598151 13 1 0 -2.013179 -0.707714 -2.658639 14 6 0 -2.052235 0.472656 1.076466 15 1 0 -1.104207 0.025371 1.376891 16 1 0 -2.778665 0.270635 1.870319 17 6 0 -1.893251 1.978957 0.838283 18 1 0 -2.876583 2.432127 0.680446 19 1 0 -1.306523 2.156481 -0.065103 20 6 0 -1.192855 2.649029 2.018604 21 1 0 -0.196607 2.224600 2.170099 22 1 0 -1.076365 3.721722 1.842231 23 1 0 -1.759463 2.519182 2.946089 24 7 0 1.037741 0.085862 0.262470 25 8 0 1.163730 2.390767 -0.587186 26 8 0 0.506448 -1.993867 1.452488 27 16 0 1.927038 1.165893 -0.504347 28 16 0 1.566943 -1.349304 0.706705 29 8 0 3.335356 1.203974 -0.167117 30 8 0 2.936140 -1.427788 1.171382 31 9 0 1.914636 0.583776 -2.048119 32 9 0 1.596156 -2.172062 -0.726401 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011116 0.2833065 0.2391283 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.7769992960 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.7058590547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.7295117231 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 -0.000019 0.000338 Ang= -0.04 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2439. Iteration 1 A*A^-1 deviation from orthogonality is 7.19D-15 for 2430 853. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2439. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-13 for 2050 2000. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62405022 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000038366 0.000014614 0.000008790 2 6 -0.000019198 0.000007702 -0.000011577 3 1 0.000014852 0.000015713 0.000044328 4 1 -0.000018694 -0.000006307 -0.000007249 5 1 -0.000005674 0.000004265 -0.000006286 6 6 -0.000004178 -0.000007299 0.000011013 7 1 0.000008823 0.000017916 0.000007153 8 1 0.000015293 0.000017996 -0.000008568 9 1 -0.000007784 0.000012524 0.000010972 10 6 -0.000051545 -0.000067175 -0.000098651 11 1 0.000041642 0.000047159 -0.000001098 12 1 0.000050148 0.000089334 0.000073784 13 1 -0.000015434 -0.000027933 0.000033767 14 6 0.000027972 0.000042957 0.000004945 15 1 -0.000015971 -0.000117171 -0.000025160 16 1 -0.000007149 0.000007415 -0.000000975 17 6 0.000007456 0.000037536 0.000067352 18 1 0.000007404 0.000000041 -0.000010086 19 1 -0.000016451 -0.000042949 -0.000051438 20 6 0.000005797 0.000007464 -0.000006589 21 1 0.000008641 -0.000017388 0.000006138 22 1 0.000010973 0.000004588 0.000009817 23 1 0.000004791 -0.000005725 -0.000004052 24 7 -0.000013403 0.000083261 -0.000006255 25 8 0.000056508 -0.000045901 0.000008233 26 8 -0.000055309 0.000058320 -0.000018306 27 16 0.000026296 -0.000023615 0.000052577 28 16 0.000071280 -0.000053025 0.000031138 29 8 -0.000042209 0.000002002 -0.000036897 30 8 -0.000009999 -0.000047901 -0.000036499 31 9 -0.000001438 -0.000003916 -0.000028121 32 9 -0.000035075 -0.000004501 -0.000012200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117171 RMS 0.000034803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054978 RMS 0.000014581 Search for a local minimum. Step number 30 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 DE= -3.01D-06 DEPred=-1.27D-06 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 9.2762D-01 1.0227D-01 Trust test= 2.38D+00 RLast= 3.41D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00103 0.00189 0.00251 0.00378 Eigenvalues --- 0.00426 0.00465 0.00572 0.00850 0.01178 Eigenvalues --- 0.01429 0.01866 0.02332 0.02710 0.02917 Eigenvalues --- 0.03559 0.03947 0.04030 0.04508 0.04729 Eigenvalues --- 0.04932 0.04990 0.05266 0.05459 0.05502 Eigenvalues --- 0.05595 0.05632 0.06090 0.06133 0.06469 Eigenvalues --- 0.06597 0.06775 0.07027 0.07453 0.08300 Eigenvalues --- 0.08710 0.08863 0.09800 0.10777 0.10889 Eigenvalues --- 0.11299 0.11467 0.12392 0.12725 0.13688 Eigenvalues --- 0.14013 0.14490 0.15728 0.15804 0.15911 Eigenvalues --- 0.16029 0.16059 0.16140 0.16293 0.16533 Eigenvalues --- 0.17852 0.18515 0.19048 0.21483 0.23250 Eigenvalues --- 0.24821 0.25047 0.25103 0.26095 0.29319 Eigenvalues --- 0.29747 0.29968 0.32635 0.33982 0.34069 Eigenvalues --- 0.34281 0.34368 0.34540 0.34620 0.34650 Eigenvalues --- 0.34674 0.34692 0.34701 0.34719 0.34756 Eigenvalues --- 0.35159 0.35865 0.37698 0.41685 0.45535 Eigenvalues --- 0.50393 0.81206 0.93259 0.99095 1.00901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.35601982D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64687 -0.79916 0.11482 0.13097 -0.09349 Iteration 1 RMS(Cart)= 0.00126428 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40514 0.00000 0.00007 -0.00001 0.00006 3.40520 R2 3.40982 -0.00002 0.00008 -0.00008 0.00000 3.40982 R3 3.41110 0.00002 -0.00011 0.00008 -0.00003 3.41106 R4 3.42408 -0.00002 0.00002 -0.00012 -0.00010 3.42398 R5 2.06329 0.00001 0.00001 0.00003 0.00003 2.06333 R6 2.06283 0.00000 -0.00001 0.00001 0.00000 2.06283 R7 2.06300 0.00000 0.00000 0.00002 0.00002 2.06302 R8 4.81750 -0.00002 0.00091 0.00014 0.00105 4.81855 R9 2.06261 0.00000 0.00000 -0.00002 -0.00002 2.06259 R10 2.06233 0.00001 -0.00003 0.00003 0.00000 2.06233 R11 2.06287 -0.00001 0.00000 -0.00001 -0.00001 2.06286 R12 2.05977 0.00005 -0.00004 0.00010 0.00006 2.05983 R13 2.05524 0.00001 -0.00004 0.00003 -0.00002 2.05522 R14 2.06376 -0.00001 0.00001 -0.00002 -0.00001 2.06374 R15 5.13274 -0.00002 -0.00026 -0.00101 -0.00126 5.13148 R16 2.06065 0.00002 -0.00003 0.00006 0.00002 2.06067 R17 2.06898 0.00000 -0.00004 0.00001 -0.00003 2.06896 R18 2.89748 -0.00002 0.00009 -0.00005 0.00003 2.89751 R19 4.56420 0.00002 0.00224 0.00111 0.00335 4.56755 R20 4.88312 -0.00003 -0.00255 -0.00149 -0.00404 4.87908 R21 2.06769 0.00000 -0.00002 0.00002 -0.00001 2.06768 R22 2.06307 0.00003 -0.00005 0.00006 0.00000 2.06307 R23 2.88622 -0.00001 0.00012 -0.00005 0.00007 2.88629 R24 4.79172 0.00002 0.00177 0.00134 0.00312 4.79483 R25 2.06629 0.00001 -0.00002 0.00002 0.00000 2.06629 R26 2.06608 0.00000 0.00001 0.00000 0.00000 2.06608 R27 2.06848 0.00000 -0.00002 0.00000 -0.00002 2.06846 R28 3.01488 -0.00002 -0.00013 -0.00001 -0.00013 3.01475 R29 3.01001 0.00004 -0.00032 0.00013 -0.00018 3.00983 R30 2.73183 -0.00005 0.00009 -0.00002 0.00007 2.73189 R31 2.73606 0.00001 -0.00005 0.00000 -0.00005 2.73601 R32 2.73752 -0.00005 0.00004 -0.00004 0.00000 2.73752 R33 3.11790 0.00002 -0.00021 0.00005 -0.00016 3.11774 R34 2.73638 -0.00002 -0.00002 -0.00001 -0.00003 2.73635 R35 3.12324 -0.00002 -0.00004 -0.00012 -0.00015 3.12309 A1 1.90711 0.00000 -0.00014 0.00007 -0.00006 1.90705 A2 1.89748 0.00000 -0.00001 0.00003 0.00002 1.89750 A3 1.89962 -0.00001 0.00029 -0.00006 0.00024 1.89986 A4 1.88953 0.00000 0.00003 -0.00003 0.00000 1.88953 A5 1.90889 0.00000 0.00008 0.00002 0.00011 1.90900 A6 1.96065 0.00000 -0.00027 -0.00003 -0.00029 1.96036 A7 1.90299 -0.00002 0.00007 0.00001 0.00006 1.90305 A8 1.91438 0.00001 0.00003 0.00010 0.00014 1.91452 A9 1.91129 0.00000 -0.00016 0.00000 -0.00016 1.91114 A10 1.90965 0.00000 -0.00005 0.00000 -0.00005 1.90960 A11 1.91393 0.00000 -0.00003 -0.00005 -0.00007 1.91386 A12 1.91155 -0.00001 0.00014 -0.00006 0.00008 1.91162 A13 2.58613 0.00003 0.00051 0.00041 0.00091 2.58704 A14 1.91403 -0.00001 0.00007 -0.00003 0.00005 1.91407 A15 1.91500 -0.00002 0.00004 -0.00013 -0.00009 1.91492 A16 1.90998 0.00001 -0.00013 0.00008 -0.00005 1.90993 A17 1.90926 0.00001 0.00001 0.00003 0.00004 1.90930 A18 1.91004 0.00000 0.00005 0.00005 0.00010 1.91014 A19 1.90547 0.00000 -0.00004 -0.00001 -0.00005 1.90542 A20 1.92419 0.00003 -0.00014 0.00018 0.00004 1.92423 A21 1.91989 -0.00002 -0.00008 0.00007 -0.00002 1.91988 A22 1.88952 -0.00003 0.00036 -0.00026 0.00010 1.88962 A23 1.91729 -0.00002 0.00008 -0.00022 -0.00014 1.91715 A24 1.90496 0.00002 -0.00038 0.00026 -0.00012 1.90485 A25 1.90763 0.00002 0.00016 -0.00002 0.00014 1.90777 A26 2.98214 0.00004 0.00032 0.00004 0.00035 2.98249 A27 1.85828 -0.00001 -0.00013 -0.00007 -0.00020 1.85808 A28 1.84714 0.00000 0.00026 -0.00002 0.00023 1.84737 A29 1.99836 0.00000 0.00007 -0.00014 -0.00006 1.99830 A30 1.87694 0.00001 -0.00004 0.00008 0.00004 1.87698 A31 1.93437 0.00001 -0.00018 0.00015 -0.00004 1.93433 A32 1.94196 0.00000 0.00003 0.00001 0.00004 1.94200 A33 2.25701 -0.00001 0.00002 -0.00019 -0.00018 2.25684 A34 2.62700 0.00002 0.00066 0.00049 0.00115 2.62814 A35 1.02429 0.00000 -0.00004 0.00008 0.00004 1.02433 A36 1.91357 0.00000 0.00003 0.00002 0.00005 1.91362 A37 1.92199 -0.00002 0.00030 -0.00046 -0.00016 1.92182 A38 1.93746 -0.00001 -0.00006 0.00001 -0.00005 1.93741 A39 1.87159 -0.00001 0.00010 -0.00008 0.00002 1.87161 A40 1.91973 0.00000 0.00000 0.00005 0.00005 1.91978 A41 1.89831 0.00003 -0.00036 0.00045 0.00009 1.89840 A42 2.35883 -0.00001 0.00023 0.00045 0.00067 2.35950 A43 1.93328 0.00000 -0.00006 0.00001 -0.00005 1.93323 A44 1.93332 0.00002 -0.00012 0.00012 0.00000 1.93332 A45 1.94486 -0.00002 0.00016 -0.00016 0.00000 1.94485 A46 1.88190 0.00000 -0.00008 0.00008 0.00000 1.88190 A47 1.88409 0.00000 0.00008 -0.00003 0.00005 1.88413 A48 1.88413 0.00000 0.00002 -0.00001 0.00001 1.88414 A49 2.39360 0.00002 0.00055 0.00052 0.00107 2.39468 A50 1.71468 0.00000 -0.00073 -0.00050 -0.00123 1.71346 A51 2.16375 -0.00001 0.00038 0.00007 0.00045 2.16419 A52 2.00899 0.00002 -0.00027 -0.00071 -0.00098 2.00801 A53 1.16807 -0.00002 -0.00016 -0.00024 -0.00041 1.16766 A54 2.12871 0.00001 0.00093 0.00041 0.00133 2.13004 A55 1.66453 0.00003 0.00100 0.00053 0.00153 1.66606 A56 1.88264 -0.00001 -0.00012 0.00009 -0.00002 1.88262 A57 2.03511 0.00004 -0.00005 0.00006 0.00001 2.03511 A58 1.77898 0.00002 0.00009 -0.00003 0.00006 1.77904 A59 2.09947 -0.00002 -0.00001 0.00000 -0.00002 2.09945 A60 1.81456 -0.00002 0.00004 -0.00004 -0.00001 1.81455 A61 1.80740 -0.00001 0.00012 -0.00012 0.00000 1.80740 A62 1.87698 -0.00003 -0.00017 -0.00006 -0.00023 1.87676 A63 2.04035 0.00003 -0.00013 0.00008 -0.00005 2.04030 A64 1.78501 -0.00001 0.00027 0.00001 0.00028 1.78529 A65 2.09804 0.00001 0.00010 0.00005 0.00015 2.09820 A66 1.81107 0.00001 -0.00003 0.00003 0.00000 1.81107 A67 1.80756 -0.00002 0.00003 -0.00013 -0.00010 1.80747 A68 1.58653 0.00000 -0.00017 0.00021 0.00003 1.58656 D1 -3.11092 0.00001 0.00227 0.00118 0.00346 -3.10746 D2 -1.02013 0.00001 0.00227 0.00125 0.00352 -1.01661 D3 1.07810 0.00001 0.00236 0.00124 0.00360 1.08170 D4 1.11337 0.00000 0.00232 0.00117 0.00348 1.11685 D5 -3.07902 0.00000 0.00232 0.00123 0.00355 -3.07548 D6 -0.98079 0.00000 0.00241 0.00122 0.00363 -0.97717 D7 -1.02739 0.00000 0.00247 0.00122 0.00369 -1.02371 D8 1.06340 0.00001 0.00246 0.00128 0.00375 1.06715 D9 -3.12156 0.00001 0.00256 0.00127 0.00383 -3.11773 D10 1.15126 0.00000 -0.00143 -0.00010 -0.00153 1.14973 D11 -3.03442 0.00000 -0.00135 -0.00016 -0.00150 -3.03592 D12 -0.94408 0.00000 -0.00146 -0.00020 -0.00165 -0.94573 D13 -3.06805 0.00001 -0.00150 -0.00005 -0.00154 -3.06959 D14 -0.97054 0.00001 -0.00142 -0.00010 -0.00152 -0.97206 D15 1.11980 0.00000 -0.00153 -0.00014 -0.00167 1.11813 D16 -0.92652 0.00001 -0.00175 -0.00009 -0.00184 -0.92836 D17 1.17099 0.00001 -0.00167 -0.00014 -0.00181 1.16917 D18 -3.02186 0.00001 -0.00178 -0.00018 -0.00196 -3.02382 D19 -2.98032 0.00002 -0.00069 -0.00037 -0.00105 -2.98138 D20 -0.86329 0.00000 -0.00073 -0.00049 -0.00121 -0.86450 D21 1.22015 -0.00001 -0.00036 -0.00063 -0.00100 1.21916 D22 1.23286 0.00001 -0.00053 -0.00045 -0.00099 1.23187 D23 -2.93329 -0.00001 -0.00058 -0.00057 -0.00114 -2.93444 D24 -0.84985 -0.00001 -0.00021 -0.00072 -0.00093 -0.85078 D25 -0.87685 0.00001 -0.00049 -0.00044 -0.00093 -0.87778 D26 1.24019 -0.00001 -0.00053 -0.00056 -0.00109 1.23910 D27 -2.95956 -0.00002 -0.00017 -0.00070 -0.00087 -2.96043 D28 0.97945 0.00000 -0.00005 -0.00013 -0.00018 0.97926 D29 -1.01439 0.00000 -0.00006 -0.00018 -0.00024 -1.01463 D30 3.12336 0.00001 -0.00033 -0.00009 -0.00042 3.12294 D31 3.06186 0.00000 0.00001 -0.00007 -0.00006 3.06180 D32 1.06803 0.00000 -0.00001 -0.00011 -0.00012 1.06791 D33 -1.07741 0.00001 -0.00028 -0.00002 -0.00030 -1.07771 D34 -1.12279 0.00001 -0.00006 -0.00011 -0.00018 -1.12297 D35 -3.11663 0.00000 -0.00008 -0.00016 -0.00024 -3.11687 D36 1.02112 0.00001 -0.00035 -0.00007 -0.00042 1.02070 D37 0.49873 -0.00001 -0.00594 -0.00290 -0.00884 0.48989 D38 -1.59499 -0.00001 -0.00598 -0.00303 -0.00901 -1.60400 D39 2.59126 -0.00001 -0.00610 -0.00293 -0.00903 2.58223 D40 0.03716 0.00001 0.00498 0.00256 0.00754 0.04470 D41 -1.38718 -0.00001 0.00428 0.00226 0.00654 -1.38064 D42 -0.23655 -0.00001 0.00494 0.00396 0.00890 -0.22765 D43 1.88460 0.00001 0.00476 0.00409 0.00885 1.89345 D44 -2.30891 0.00003 0.00445 0.00426 0.00871 -2.30020 D45 -0.62760 0.00000 -0.00552 -0.00407 -0.00959 -0.63719 D46 1.22166 0.00001 0.00079 0.00066 0.00145 1.22311 D47 -0.43289 0.00000 0.00022 0.00036 0.00058 -0.43231 D48 -3.08809 0.00001 0.00100 0.00064 0.00164 -3.08645 D49 1.54055 0.00000 0.00044 0.00034 0.00077 1.54132 D50 -0.96192 0.00001 0.00090 0.00079 0.00169 -0.96023 D51 -2.61647 0.00000 0.00033 0.00049 0.00082 -2.61564 D52 1.18117 -0.00001 0.00055 -0.00061 -0.00006 1.18110 D53 -0.87414 0.00001 0.00023 -0.00025 -0.00002 -0.87416 D54 -2.97744 -0.00001 0.00053 -0.00052 0.00000 -2.97744 D55 -2.99979 -0.00001 0.00029 -0.00069 -0.00040 -3.00020 D56 1.22809 0.00001 -0.00004 -0.00033 -0.00036 1.22773 D57 -0.87521 -0.00002 0.00026 -0.00060 -0.00034 -0.87555 D58 -0.91218 0.00000 0.00014 -0.00049 -0.00035 -0.91253 D59 -2.96748 0.00002 -0.00018 -0.00013 -0.00031 -2.96779 D60 1.21240 0.00000 0.00012 -0.00040 -0.00029 1.21211 D61 0.73611 -0.00002 -0.00184 -0.00095 -0.00280 0.73332 D62 -2.57113 -0.00002 -0.00035 -0.00029 -0.00064 -2.57177 D63 -3.01695 0.00000 -0.00101 -0.00029 -0.00131 -3.01826 D64 -0.04101 0.00000 0.00048 0.00038 0.00085 -0.04016 D65 -0.07758 -0.00001 -0.00104 -0.00083 -0.00187 -0.07945 D66 2.06121 -0.00001 -0.00044 -0.00058 -0.00102 2.06018 D67 -2.09394 0.00000 -0.00112 -0.00065 -0.00177 -2.09570 D68 0.04485 0.00000 -0.00052 -0.00040 -0.00092 0.04393 D69 -1.54040 -0.00001 -0.00031 -0.00115 -0.00146 -1.54185 D70 2.66170 0.00000 -0.00057 -0.00087 -0.00144 2.66026 D71 0.58631 -0.00001 -0.00043 -0.00112 -0.00156 0.58475 D72 1.04843 -0.00001 0.00035 -0.00043 -0.00008 1.04834 D73 3.13589 0.00000 0.00013 -0.00025 -0.00012 3.13577 D74 -1.04939 0.00000 0.00018 -0.00029 -0.00011 -1.04950 D75 -3.11378 -0.00001 0.00035 -0.00036 -0.00002 -3.11380 D76 -1.02632 0.00000 0.00013 -0.00018 -0.00005 -1.02637 D77 1.07159 0.00000 0.00018 -0.00022 -0.00004 1.07155 D78 -1.06884 0.00000 0.00026 -0.00017 0.00009 -1.06875 D79 1.01863 0.00001 0.00004 0.00001 0.00005 1.01868 D80 3.11653 0.00001 0.00009 -0.00003 0.00007 3.11660 D81 1.24856 0.00001 -0.00003 0.00104 0.00101 1.24957 D82 -0.07566 0.00000 0.00148 0.00034 0.00182 -0.07384 D83 2.34948 0.00000 0.00127 0.00051 0.00177 2.35125 D84 -1.97988 0.00002 0.00144 0.00037 0.00181 -1.97806 D85 -3.01917 -0.00001 -0.00024 -0.00044 -0.00067 -3.01985 D86 -0.59404 -0.00001 -0.00045 -0.00027 -0.00072 -0.59476 D87 1.35979 0.00001 -0.00027 -0.00041 -0.00068 1.35911 D88 0.06562 -0.00001 -0.00080 -0.00062 -0.00142 0.06420 D89 -2.35650 -0.00002 -0.00063 -0.00071 -0.00134 -2.35784 D90 1.96657 -0.00001 -0.00078 -0.00060 -0.00138 1.96519 D91 3.07155 0.00000 0.00046 0.00000 0.00046 3.07201 D92 0.64944 -0.00001 0.00063 -0.00009 0.00054 0.64997 D93 -1.31069 0.00000 0.00049 0.00002 0.00050 -1.31019 D94 -0.25154 0.00000 -0.00049 0.00004 -0.00044 -0.25198 D95 -2.64533 -0.00003 -0.00024 -0.00016 -0.00041 -2.64574 D96 1.62809 0.00001 -0.00042 0.00003 -0.00039 1.62770 D97 1.09247 0.00000 0.00095 0.00052 0.00147 1.09394 D98 -2.79692 0.00002 0.00066 0.00063 0.00128 -2.79563 D99 -0.79036 0.00001 0.00073 0.00051 0.00124 -0.78912 D100 -0.06096 0.00000 0.00067 0.00054 0.00121 -0.05975 D101 2.33284 0.00003 0.00037 0.00064 0.00101 2.33386 D102 -1.94379 0.00002 0.00045 0.00053 0.00098 -1.94281 D103 -0.59373 0.00001 -0.00023 -0.00006 -0.00029 -0.59402 D104 1.35704 -0.00002 -0.00032 -0.00011 -0.00044 1.35661 D105 -2.72178 -0.00001 -0.00020 -0.00010 -0.00031 -2.72209 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006399 0.001800 NO RMS Displacement 0.001265 0.001200 NO Predicted change in Energy=-6.255083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.543640 0.276581 -0.023854 2 6 0 -0.602414 -1.469179 0.418758 3 1 0 0.376912 -1.775040 0.792310 4 1 0 -1.352543 -1.626564 1.196020 5 1 0 -0.860308 -2.060020 -0.462273 6 6 0 -2.174756 0.803010 -0.587932 7 1 0 -2.883827 0.752656 0.240321 8 1 0 -2.122952 1.828074 -0.958851 9 1 0 -2.509709 0.146793 -1.393423 10 6 0 0.621879 0.490034 -1.385554 11 1 0 0.800262 1.549964 -1.566836 12 1 0 1.560480 -0.007889 -1.153334 13 1 0 0.187323 0.041697 -2.281548 14 6 0 -0.075050 1.236272 1.439832 15 1 0 0.873503 0.825958 1.787672 16 1 0 -0.830515 1.010898 2.199545 17 6 0 0.039334 2.746374 1.200020 18 1 0 -0.951356 3.161913 0.992484 19 1 0 0.661782 2.941373 0.324574 20 6 0 0.657073 3.447362 2.408256 21 1 0 1.659885 3.060914 2.609821 22 1 0 0.742253 4.522833 2.230887 23 1 0 0.051772 3.300752 3.308383 24 7 0 3.064389 0.964144 0.776231 25 8 0 3.144948 3.267874 -0.081944 26 8 0 2.553213 -1.127887 1.952793 27 16 0 3.948333 2.072718 0.044927 28 16 0 3.623848 -0.448516 1.253924 29 8 0 5.336741 2.164991 0.447840 30 8 0 4.971390 -0.474498 1.783263 31 9 0 4.030543 1.483007 -1.493722 32 9 0 3.751119 -1.276468 -0.170718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801954 0.000000 3 H 2.392214 1.091866 0.000000 4 H 2.400911 1.091604 1.782145 0.000000 5 H 2.398374 1.091705 1.784911 1.783288 0.000000 6 C 1.804397 2.940838 3.881033 3.124315 3.152857 7 H 2.402688 3.189551 4.162494 2.986449 3.535451 8 H 2.403242 3.883519 4.722109 4.143853 4.118026 9 H 2.399582 3.087579 4.099202 3.345003 2.908194 10 C 1.805056 2.931374 3.151772 3.878512 3.090648 11 H 2.410056 3.876248 4.098835 4.728452 4.124262 12 H 2.404989 3.047122 2.882567 4.077410 3.247927 13 H 2.384672 3.193444 3.575623 4.153042 2.970608 14 C 1.811894 2.939417 3.113127 3.144402 3.885895 15 H 2.364685 3.052852 2.828876 3.364549 4.049349 16 H 2.359029 3.061701 3.346587 2.869805 4.064075 17 C 2.817375 4.335100 4.552293 4.589109 5.164688 18 H 3.086149 4.679523 5.116432 4.809562 5.421549 19 H 2.945430 4.589120 4.748103 5.067836 5.286759 20 C 4.172616 5.451310 5.473870 5.590419 6.393250 21 H 4.420891 5.517290 5.323141 5.748565 6.481752 22 H 4.976749 6.402823 6.470409 6.578313 7.290766 23 H 4.539155 5.615170 5.674506 5.541897 6.617222 24 N 3.759090 4.415234 3.837437 5.137828 5.107124 25 O 4.749410 6.060783 5.818705 6.768762 6.676316 26 O 3.933213 3.525298 2.549866 4.009528 4.284105 27 S 4.838250 5.778760 5.302723 6.565743 6.360802 28 S 4.418873 4.427250 3.537704 5.114256 5.064577 29 O 6.194148 6.962873 6.343691 7.725424 7.555293 30 O 5.851952 5.823963 4.876743 6.454783 6.447094 31 F 4.953699 5.816981 5.402762 6.773607 6.126774 32 F 4.569299 4.397484 3.544188 5.295083 4.686600 6 7 8 9 10 6 C 0.000000 7 H 1.091476 0.000000 8 H 1.091339 1.781422 0.000000 9 H 1.091618 1.782176 1.779084 0.000000 10 C 2.924949 3.873295 3.083265 3.150353 0.000000 11 H 3.219771 4.180194 2.998695 3.599287 1.090015 12 H 3.863836 4.719382 4.120225 4.080198 1.087578 13 H 3.004555 4.036985 3.205939 2.841443 1.092086 14 C 2.950984 3.092239 3.209020 3.891255 3.004228 15 H 3.864700 4.064135 4.186450 4.693267 3.200863 16 H 3.101649 2.849796 3.509078 4.059038 3.903035 17 C 3.446104 3.666170 3.190530 4.470055 3.480750 18 H 3.091739 3.178791 2.638081 4.148731 3.907566 19 H 3.667589 4.167604 3.262109 4.562844 2.989179 20 C 4.897856 4.949682 4.657042 5.947691 4.810407 21 H 5.479802 5.620312 5.344639 6.473298 4.863116 22 H 5.503796 5.596878 5.064144 6.546801 5.418173 23 H 5.135895 4.952125 5.010737 6.214147 5.500746 24 N 5.416230 5.976052 5.537635 6.037055 3.296050 25 O 5.884797 6.540359 5.531072 6.590620 3.972615 26 O 5.704151 6.002533 6.251552 6.201222 4.182378 27 S 6.285291 6.961260 6.158565 6.890888 3.951766 28 S 6.211486 6.694777 6.565436 6.706964 4.106037 29 O 7.703922 8.343590 7.598639 8.308439 5.328859 30 O 7.636884 8.098827 7.946742 8.151330 5.467172 31 F 6.307820 7.165810 6.186329 6.676109 3.551997 32 F 6.293989 6.950454 6.690594 6.535951 3.793218 11 12 13 14 15 11 H 0.000000 12 H 1.782083 0.000000 13 H 1.778026 1.777888 0.000000 14 C 3.147161 3.308686 3.917208 0.000000 15 H 3.432532 3.133171 4.200532 1.090460 0.000000 16 H 4.139522 4.242238 4.696333 1.094845 1.762815 17 C 3.109003 3.929138 4.411178 1.533297 2.174665 18 H 3.495235 4.578373 4.663864 2.162435 3.069058 19 H 2.352153 3.419066 3.927480 2.166585 2.580788 20 C 4.407037 5.043791 5.814936 2.522452 2.702540 21 H 4.523979 4.856827 5.933768 2.776363 2.507859 22 H 4.823279 5.714008 6.383620 3.477820 3.725661 23 H 5.233857 5.755886 6.472028 2.787408 3.018677 24 N 3.310501 2.632453 4.298654 3.220326 2.417043 25 O 3.263997 3.793288 4.898369 4.100194 3.823334 26 O 4.757259 3.447890 4.989490 3.572134 2.581899 27 S 3.575108 3.386236 4.866490 4.339701 3.747820 28 S 4.463546 3.201020 4.954753 4.068774 3.077917 29 O 5.001682 4.641693 6.202777 5.579789 4.848573 30 O 5.720132 4.525001 6.298924 5.339591 4.299289 31 F 3.231802 2.905141 4.179519 5.051981 4.600670 32 F 4.318034 2.715461 4.346701 4.852557 4.066469 16 17 18 19 20 16 H 0.000000 17 C 2.183475 0.000000 18 H 2.469506 1.094171 0.000000 19 H 3.077206 1.091729 1.759817 0.000000 20 C 2.862313 1.527357 2.161697 2.144243 0.000000 21 H 3.251613 2.170866 3.073200 2.496569 1.093436 22 H 3.848151 2.170850 2.500811 2.478210 1.093322 23 H 2.692840 2.180065 2.527633 3.066657 1.094584 24 N 4.147082 3.536510 4.582921 3.144194 3.824271 25 O 5.109152 3.400034 4.236193 2.537316 3.524604 26 O 4.010599 4.679332 5.621973 4.773624 4.973499 27 S 5.348572 4.131382 5.107951 3.410891 4.278710 28 S 4.781782 4.801976 5.834042 4.596616 5.031113 29 O 6.514250 5.382035 6.389887 4.740592 5.233259 30 O 6.003482 5.919405 6.994836 5.689347 5.863866 31 F 6.123152 4.978161 5.815434 4.096533 5.519458 32 F 5.642833 5.642653 6.570049 5.251619 6.207962 21 22 23 24 25 21 H 0.000000 22 H 1.767157 0.000000 23 H 1.769616 1.769532 0.000000 24 N 3.119476 4.491393 4.576833 0.000000 25 O 3.081208 3.563292 4.589459 2.459701 0.000000 26 O 4.333102 5.940332 5.263808 2.454015 4.879858 27 S 3.576619 4.589165 5.228901 1.595336 1.445656 28 S 4.244020 5.828581 5.571135 1.592731 3.978121 29 O 4.358452 5.463332 6.115845 2.591034 2.510175 30 O 4.914102 6.561957 6.386012 2.592384 4.562920 31 F 4.994885 5.824612 6.495771 2.520983 2.441956 32 F 5.560355 6.960810 6.836685 2.527578 4.585452 26 27 28 29 30 26 O 0.000000 27 S 3.978716 0.000000 28 S 1.447833 2.814886 0.000000 29 O 4.566832 1.448631 3.227103 0.000000 30 O 2.510624 3.249118 1.448013 2.980560 0.000000 31 F 4.569216 1.649836 3.383155 2.437400 3.931367 32 F 2.442612 3.361911 1.652667 3.839330 2.439315 31 32 31 F 0.000000 32 F 3.072966 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.626580 -0.458896 -0.367601 2 6 0 -2.730868 -2.204022 0.069087 3 1 0 -1.747318 -2.549196 0.394131 4 1 0 -3.448761 -2.337933 0.880442 5 1 0 -3.052600 -2.778916 -0.801434 6 6 0 -4.261330 0.132618 -0.850873 7 1 0 -4.931739 0.103771 0.009963 8 1 0 -4.188097 1.157378 -1.219010 9 1 0 -4.658890 -0.505175 -1.642578 10 6 0 -1.519636 -0.280888 -1.782244 11 1 0 -1.309738 0.772680 -1.966825 12 1 0 -0.590763 -0.815518 -1.597335 13 1 0 -2.012973 -0.706593 -2.658626 14 6 0 -2.052846 0.472796 1.076608 15 1 0 -1.105215 0.024580 1.376944 16 1 0 -2.779491 0.271262 1.870368 17 6 0 -1.892426 1.979010 0.838730 18 1 0 -2.875265 2.433129 0.680570 19 1 0 -1.305198 2.155985 -0.064439 20 6 0 -1.191802 2.648203 2.019461 21 1 0 -0.196037 2.222734 2.171217 22 1 0 -1.074154 3.720808 1.843301 23 1 0 -1.758899 2.518772 2.946694 24 7 0 1.038929 0.086245 0.262971 25 8 0 1.166550 2.390811 -0.587215 26 8 0 0.504662 -1.992536 1.452684 27 16 0 1.928859 1.165273 -0.504375 28 16 0 1.566099 -1.349679 0.706824 29 8 0 3.337318 1.202249 -0.167612 30 8 0 2.935249 -1.430146 1.171258 31 9 0 1.915468 0.582907 -2.047952 32 9 0 1.594000 -2.172560 -0.726144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011681 0.2831912 0.2390734 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.6768239381 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.6056954981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.6293528710 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 0.000048 0.000267 Ang= -0.03 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17875443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2428. Iteration 1 A*A^-1 deviation from orthogonality is 6.62D-15 for 2424 1032. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2428. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-13 for 2306 2304. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62405193 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.85 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000068604 0.000008649 -0.000005996 2 6 -0.000005222 0.000016438 -0.000002132 3 1 0.000016900 0.000026787 0.000019155 4 1 -0.000014616 0.000000995 -0.000003267 5 1 -0.000015197 -0.000003638 0.000000782 6 6 0.000021082 -0.000010879 0.000010403 7 1 0.000006231 0.000022120 0.000007972 8 1 0.000010253 0.000016058 -0.000014640 9 1 -0.000013562 0.000008581 0.000013640 10 6 -0.000039897 -0.000031873 -0.000107891 11 1 0.000039958 0.000035003 0.000008942 12 1 0.000053685 0.000072851 0.000069194 13 1 -0.000012392 -0.000038707 0.000035777 14 6 0.000040415 0.000049392 0.000005782 15 1 -0.000010811 -0.000108399 -0.000009422 16 1 -0.000010915 -0.000000929 0.000002233 17 6 0.000018232 0.000026118 0.000080850 18 1 0.000008298 -0.000000417 -0.000009981 19 1 -0.000010721 -0.000022183 -0.000045163 20 6 0.000006140 0.000004432 -0.000036490 21 1 0.000011453 -0.000014905 0.000007817 22 1 0.000012094 0.000002381 0.000009629 23 1 0.000004459 -0.000006841 -0.000001150 24 7 -0.000075592 0.000101231 -0.000044954 25 8 0.000062670 -0.000075565 0.000025919 26 8 -0.000049070 0.000007715 0.000012066 27 16 0.000012673 0.000020771 0.000066318 28 16 0.000081931 -0.000032650 0.000051931 29 8 -0.000040984 -0.000009816 -0.000025791 30 8 0.000002674 -0.000038929 -0.000023324 31 9 -0.000000043 -0.000018711 -0.000058101 32 9 -0.000041522 -0.000005080 -0.000040107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108399 RMS 0.000036648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087149 RMS 0.000015593 Search for a local minimum. Step number 31 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 DE= -1.71D-06 DEPred=-6.26D-07 R= 2.73D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 9.2762D-01 9.1717D-02 Trust test= 2.73D+00 RLast= 3.06D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00086 0.00187 0.00242 0.00382 Eigenvalues --- 0.00386 0.00486 0.00550 0.00854 0.01177 Eigenvalues --- 0.01439 0.01867 0.02331 0.02714 0.02860 Eigenvalues --- 0.03559 0.03931 0.04032 0.04512 0.04754 Eigenvalues --- 0.04956 0.05107 0.05249 0.05457 0.05504 Eigenvalues --- 0.05566 0.05634 0.06084 0.06135 0.06488 Eigenvalues --- 0.06654 0.06819 0.07058 0.07508 0.08303 Eigenvalues --- 0.08690 0.08903 0.09877 0.10803 0.10895 Eigenvalues --- 0.11370 0.11468 0.12404 0.12737 0.13688 Eigenvalues --- 0.14095 0.14413 0.15712 0.15830 0.15911 Eigenvalues --- 0.16027 0.16058 0.16131 0.16308 0.16608 Eigenvalues --- 0.17747 0.18478 0.19072 0.21518 0.22733 Eigenvalues --- 0.24805 0.25003 0.25123 0.26203 0.29344 Eigenvalues --- 0.29766 0.30109 0.32641 0.34037 0.34083 Eigenvalues --- 0.34289 0.34366 0.34540 0.34623 0.34650 Eigenvalues --- 0.34674 0.34693 0.34701 0.34720 0.34764 Eigenvalues --- 0.35243 0.35910 0.37530 0.42101 0.45651 Eigenvalues --- 0.50562 0.81242 0.94184 0.99028 1.01014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.21073189D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74408 -0.70342 -0.30395 0.21751 0.04577 Iteration 1 RMS(Cart)= 0.00107992 RMS(Int)= 0.00000657 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40520 -0.00001 0.00003 0.00001 0.00004 3.40524 R2 3.40982 -0.00003 0.00003 -0.00011 -0.00008 3.40974 R3 3.41106 0.00003 -0.00002 0.00008 0.00006 3.41112 R4 3.42398 0.00000 -0.00009 0.00005 -0.00004 3.42395 R5 2.06333 0.00001 0.00005 0.00002 0.00007 2.06340 R6 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 R7 2.06302 0.00001 0.00001 0.00002 0.00003 2.06305 R8 4.81855 -0.00002 -0.00005 -0.00009 -0.00014 4.81841 R9 2.06259 0.00000 -0.00001 0.00000 -0.00001 2.06258 R10 2.06233 0.00001 0.00000 0.00001 0.00001 2.06234 R11 2.06286 0.00000 -0.00002 0.00001 -0.00001 2.06285 R12 2.05983 0.00004 0.00009 -0.00003 0.00006 2.05989 R13 2.05522 0.00000 -0.00001 0.00001 0.00000 2.05523 R14 2.06374 -0.00001 -0.00002 -0.00001 -0.00003 2.06372 R15 5.13148 -0.00003 -0.00122 -0.00113 -0.00235 5.12912 R16 2.06067 0.00001 0.00004 -0.00002 0.00001 2.06068 R17 2.06896 0.00001 -0.00002 0.00003 0.00000 2.06896 R18 2.89751 -0.00001 0.00005 0.00002 0.00007 2.89758 R19 4.56755 -0.00001 0.00172 0.00029 0.00201 4.56956 R20 4.87908 -0.00002 -0.00239 -0.00155 -0.00393 4.87515 R21 2.06768 0.00000 -0.00001 0.00000 -0.00001 2.06768 R22 2.06307 0.00003 0.00004 0.00000 0.00003 2.06310 R23 2.88629 -0.00003 0.00004 -0.00010 -0.00006 2.88622 R24 4.79483 0.00001 0.00241 -0.00036 0.00205 4.79688 R25 2.06629 0.00001 0.00000 0.00001 0.00001 2.06630 R26 2.06608 0.00000 0.00001 -0.00001 0.00000 2.06608 R27 2.06846 0.00000 -0.00001 0.00001 0.00000 2.06846 R28 3.01475 -0.00003 -0.00008 -0.00014 -0.00022 3.01453 R29 3.00983 0.00006 -0.00008 -0.00002 -0.00011 3.00972 R30 2.73189 -0.00009 0.00002 -0.00004 -0.00002 2.73187 R31 2.73601 0.00003 -0.00005 0.00002 -0.00003 2.73598 R32 2.73752 -0.00005 -0.00003 0.00000 -0.00003 2.73749 R33 3.11774 0.00006 -0.00004 0.00005 0.00001 3.11774 R34 2.73635 0.00000 -0.00004 0.00002 -0.00002 2.73633 R35 3.12309 0.00001 -0.00015 0.00003 -0.00012 3.12296 A1 1.90705 0.00001 0.00003 0.00001 0.00005 1.90709 A2 1.89750 0.00001 -0.00009 -0.00001 -0.00010 1.89740 A3 1.89986 -0.00002 0.00013 -0.00020 -0.00007 1.89979 A4 1.88953 0.00000 -0.00001 0.00013 0.00012 1.88965 A5 1.90900 0.00001 0.00003 0.00021 0.00024 1.90924 A6 1.96036 0.00000 -0.00009 -0.00014 -0.00023 1.96013 A7 1.90305 -0.00001 0.00001 0.00003 0.00003 1.90308 A8 1.91452 0.00001 0.00013 -0.00004 0.00009 1.91461 A9 1.91114 0.00001 -0.00012 0.00007 -0.00004 1.91110 A10 1.90960 0.00000 -0.00001 0.00001 0.00000 1.90960 A11 1.91386 0.00000 -0.00004 -0.00004 -0.00007 1.91379 A12 1.91162 -0.00001 0.00003 -0.00004 -0.00001 1.91161 A13 2.58704 0.00003 0.00056 0.00021 0.00077 2.58780 A14 1.91407 -0.00001 -0.00002 -0.00004 -0.00006 1.91401 A15 1.91492 -0.00001 -0.00011 0.00009 -0.00003 1.91489 A16 1.90993 0.00001 -0.00001 0.00002 0.00000 1.90993 A17 1.90930 0.00001 0.00004 0.00000 0.00004 1.90934 A18 1.91014 0.00000 0.00009 -0.00004 0.00004 1.91018 A19 1.90542 0.00000 0.00002 -0.00002 0.00000 1.90542 A20 1.92423 0.00002 0.00011 0.00006 0.00017 1.92440 A21 1.91988 -0.00002 -0.00008 -0.00013 -0.00021 1.91967 A22 1.88962 -0.00003 -0.00003 -0.00002 -0.00004 1.88958 A23 1.91715 -0.00002 -0.00016 -0.00005 -0.00020 1.91695 A24 1.90485 0.00003 0.00004 0.00020 0.00024 1.90508 A25 1.90777 0.00001 0.00011 -0.00006 0.00005 1.90782 A26 2.98249 0.00004 0.00060 0.00060 0.00120 2.98369 A27 1.85808 0.00000 -0.00017 -0.00019 -0.00035 1.85773 A28 1.84737 0.00000 0.00015 -0.00001 0.00014 1.84751 A29 1.99830 0.00000 -0.00008 0.00013 0.00004 1.99834 A30 1.87698 0.00000 0.00004 -0.00004 0.00001 1.87699 A31 1.93433 0.00000 0.00002 0.00005 0.00007 1.93440 A32 1.94200 0.00000 0.00004 0.00003 0.00007 1.94208 A33 2.25684 -0.00002 0.00015 -0.00029 -0.00015 2.25669 A34 2.62814 0.00002 0.00051 0.00070 0.00121 2.62935 A35 1.02433 0.00001 0.00000 0.00013 0.00013 1.02446 A36 1.91362 0.00000 -0.00003 0.00000 -0.00003 1.91359 A37 1.92182 -0.00001 -0.00015 0.00015 0.00001 1.92183 A38 1.93741 -0.00001 -0.00006 0.00000 -0.00006 1.93735 A39 1.87161 -0.00001 -0.00004 -0.00004 -0.00008 1.87152 A40 1.91978 0.00001 0.00004 0.00006 0.00010 1.91988 A41 1.89840 0.00002 0.00024 -0.00017 0.00007 1.89846 A42 2.35950 -0.00001 -0.00042 -0.00027 -0.00069 2.35881 A43 1.93323 0.00000 -0.00003 0.00001 -0.00002 1.93320 A44 1.93332 0.00002 0.00007 0.00004 0.00012 1.93344 A45 1.94485 -0.00002 -0.00010 -0.00003 -0.00012 1.94473 A46 1.88190 0.00000 0.00004 0.00000 0.00003 1.88193 A47 1.88413 0.00000 0.00001 -0.00003 -0.00002 1.88412 A48 1.88414 0.00000 0.00000 0.00001 0.00001 1.88416 A49 2.39468 0.00004 0.00053 0.00041 0.00094 2.39562 A50 1.71346 0.00000 -0.00061 -0.00035 -0.00096 1.71250 A51 2.16419 -0.00004 0.00025 0.00000 0.00025 2.16444 A52 2.00801 0.00001 -0.00053 -0.00016 -0.00069 2.00732 A53 1.16766 -0.00002 -0.00014 -0.00023 -0.00038 1.16729 A54 2.13004 -0.00001 0.00123 0.00034 0.00157 2.13161 A55 1.66606 0.00001 0.00094 0.00033 0.00127 1.66733 A56 1.88262 -0.00002 -0.00011 -0.00003 -0.00013 1.88249 A57 2.03511 0.00002 0.00016 -0.00021 -0.00006 2.03505 A58 1.77904 0.00002 0.00008 0.00001 0.00009 1.77913 A59 2.09945 -0.00001 -0.00008 0.00015 0.00006 2.09951 A60 1.81455 -0.00001 -0.00007 0.00014 0.00007 1.81462 A61 1.80740 0.00000 0.00003 -0.00003 0.00000 1.80740 A62 1.87676 -0.00002 -0.00026 -0.00009 -0.00035 1.87640 A63 2.04030 0.00003 0.00000 0.00006 0.00006 2.04035 A64 1.78529 -0.00001 0.00020 -0.00008 0.00013 1.78542 A65 2.09820 0.00001 0.00016 0.00008 0.00024 2.09843 A66 1.81107 0.00001 0.00003 0.00005 0.00008 1.81116 A67 1.80747 -0.00001 -0.00009 -0.00004 -0.00014 1.80733 A68 1.58656 0.00000 0.00004 -0.00006 -0.00001 1.58655 D1 -3.10746 0.00000 0.00197 0.00053 0.00250 -3.10496 D2 -1.01661 0.00000 0.00204 0.00054 0.00258 -1.01403 D3 1.08170 0.00000 0.00207 0.00052 0.00259 1.08430 D4 1.11685 0.00000 0.00201 0.00037 0.00239 1.11924 D5 -3.07548 0.00000 0.00208 0.00038 0.00246 -3.07301 D6 -0.97717 0.00000 0.00212 0.00036 0.00248 -0.97469 D7 -1.02371 0.00000 0.00210 0.00068 0.00278 -1.02093 D8 1.06715 0.00001 0.00217 0.00069 0.00285 1.07000 D9 -3.11773 0.00000 0.00220 0.00067 0.00287 -3.11486 D10 1.14973 0.00000 -0.00040 0.00078 0.00039 1.15012 D11 -3.03592 0.00000 -0.00043 0.00081 0.00038 -3.03554 D12 -0.94573 0.00000 -0.00048 0.00085 0.00037 -0.94536 D13 -3.06959 0.00001 -0.00049 0.00085 0.00036 -3.06923 D14 -0.97206 0.00001 -0.00053 0.00088 0.00035 -0.97171 D15 1.11813 0.00001 -0.00058 0.00092 0.00034 1.11847 D16 -0.92836 0.00002 -0.00059 0.00089 0.00030 -0.92806 D17 1.16917 0.00001 -0.00063 0.00092 0.00029 1.16946 D18 -3.02382 0.00002 -0.00068 0.00096 0.00028 -3.02354 D19 -2.98138 0.00002 -0.00086 -0.00033 -0.00118 -2.98256 D20 -0.86450 0.00000 -0.00103 -0.00044 -0.00146 -0.86596 D21 1.21916 -0.00001 -0.00095 -0.00060 -0.00155 1.21761 D22 1.23187 0.00001 -0.00084 -0.00041 -0.00125 1.23062 D23 -2.93444 -0.00001 -0.00101 -0.00052 -0.00152 -2.93596 D24 -0.85078 -0.00002 -0.00093 -0.00068 -0.00161 -0.85239 D25 -0.87778 0.00000 -0.00081 -0.00068 -0.00149 -0.87927 D26 1.23910 -0.00002 -0.00098 -0.00079 -0.00176 1.23733 D27 -2.96043 -0.00003 -0.00091 -0.00095 -0.00185 -2.96228 D28 0.97926 0.00000 0.00002 -0.00032 -0.00029 0.97897 D29 -1.01463 0.00000 -0.00002 -0.00019 -0.00021 -1.01484 D30 3.12294 0.00000 -0.00013 -0.00030 -0.00043 3.12251 D31 3.06180 0.00000 0.00015 -0.00029 -0.00014 3.06166 D32 1.06791 0.00000 0.00011 -0.00016 -0.00005 1.06786 D33 -1.07771 0.00000 0.00000 -0.00028 -0.00028 -1.07798 D34 -1.12297 0.00000 0.00010 -0.00007 0.00003 -1.12294 D35 -3.11687 0.00000 0.00006 0.00006 0.00012 -3.11675 D36 1.02070 0.00000 -0.00005 -0.00006 -0.00011 1.02060 D37 0.48989 0.00000 -0.00535 -0.00145 -0.00680 0.48309 D38 -1.60400 0.00000 -0.00550 -0.00143 -0.00693 -1.61093 D39 2.58223 0.00001 -0.00551 -0.00136 -0.00687 2.57536 D40 0.04470 0.00001 0.00461 0.00137 0.00598 0.05068 D41 -1.38064 0.00000 0.00415 0.00127 0.00542 -1.37521 D42 -0.22765 0.00000 0.00570 0.00334 0.00904 -0.21861 D43 1.89345 0.00000 0.00569 0.00330 0.00899 1.90244 D44 -2.30020 0.00003 0.00571 0.00348 0.00918 -2.29102 D45 -0.63719 0.00001 -0.00556 -0.00319 -0.00875 -0.64594 D46 1.22311 0.00001 0.00103 0.00092 0.00196 1.22506 D47 -0.43231 0.00000 0.00028 0.00048 0.00076 -0.43154 D48 -3.08645 0.00001 0.00115 0.00081 0.00195 -3.08450 D49 1.54132 0.00000 0.00040 0.00037 0.00076 1.54208 D50 -0.96023 0.00001 0.00124 0.00085 0.00209 -0.95814 D51 -2.61564 0.00000 0.00049 0.00041 0.00090 -2.61474 D52 1.18110 -0.00001 -0.00004 0.00051 0.00047 1.18157 D53 -0.87416 0.00001 0.00012 0.00047 0.00059 -0.87357 D54 -2.97744 0.00000 -0.00004 0.00058 0.00054 -2.97690 D55 -3.00020 -0.00001 -0.00030 0.00040 0.00010 -3.00010 D56 1.22773 0.00001 -0.00014 0.00035 0.00021 1.22794 D57 -0.87555 0.00000 -0.00030 0.00047 0.00016 -0.87539 D58 -0.91253 0.00000 -0.00020 0.00040 0.00020 -0.91233 D59 -2.96779 0.00001 -0.00005 0.00036 0.00032 -2.96748 D60 1.21211 0.00000 -0.00021 0.00048 0.00027 1.21238 D61 0.73332 -0.00002 -0.00151 -0.00114 -0.00265 0.73067 D62 -2.57177 -0.00003 -0.00017 -0.00077 -0.00094 -2.57271 D63 -3.01826 0.00001 -0.00084 -0.00019 -0.00102 -3.01928 D64 -0.04016 0.00000 0.00051 0.00018 0.00069 -0.03948 D65 -0.07945 -0.00001 -0.00113 -0.00071 -0.00184 -0.08129 D66 2.06018 -0.00002 -0.00017 -0.00045 -0.00062 2.05956 D67 -2.09570 0.00001 -0.00150 -0.00045 -0.00196 -2.09766 D68 0.04393 0.00000 -0.00055 -0.00019 -0.00074 0.04319 D69 -1.54185 -0.00001 -0.00119 -0.00067 -0.00186 -1.54371 D70 2.66026 0.00001 -0.00104 -0.00073 -0.00178 2.65849 D71 0.58475 -0.00001 -0.00120 -0.00068 -0.00188 0.58287 D72 1.04834 -0.00001 -0.00018 -0.00011 -0.00029 1.04805 D73 3.13577 0.00000 -0.00011 -0.00008 -0.00019 3.13558 D74 -1.04950 0.00000 -0.00012 -0.00006 -0.00018 -1.04967 D75 -3.11380 -0.00001 -0.00023 -0.00007 -0.00030 -3.11410 D76 -1.02637 0.00000 -0.00016 -0.00004 -0.00020 -1.02657 D77 1.07155 0.00000 -0.00017 -0.00002 -0.00018 1.07136 D78 -1.06875 0.00000 -0.00012 -0.00019 -0.00031 -1.06906 D79 1.01868 0.00001 -0.00004 -0.00016 -0.00020 1.01847 D80 3.11660 0.00001 -0.00005 -0.00014 -0.00019 3.11641 D81 1.24957 0.00001 0.00153 0.00009 0.00162 1.25119 D82 -0.07384 0.00001 0.00121 0.00036 0.00157 -0.07227 D83 2.35125 0.00000 0.00113 0.00032 0.00146 2.35271 D84 -1.97806 0.00001 0.00129 0.00020 0.00149 -1.97657 D85 -3.01985 0.00001 -0.00035 -0.00007 -0.00043 -3.02027 D86 -0.59476 0.00000 -0.00043 -0.00011 -0.00053 -0.59529 D87 1.35911 0.00002 -0.00027 -0.00023 -0.00050 1.35861 D88 0.06420 0.00000 -0.00084 -0.00031 -0.00115 0.06305 D89 -2.35784 -0.00001 -0.00079 -0.00039 -0.00118 -2.35901 D90 1.96519 0.00000 -0.00081 -0.00031 -0.00112 1.96406 D91 3.07201 0.00000 0.00031 0.00005 0.00036 3.07237 D92 0.64997 -0.00001 0.00036 -0.00003 0.00033 0.65030 D93 -1.31019 0.00000 0.00034 0.00005 0.00038 -1.30981 D94 -0.25198 -0.00001 -0.00087 -0.00006 -0.00094 -0.25292 D95 -2.64574 -0.00001 -0.00091 0.00015 -0.00076 -2.64650 D96 1.62770 0.00000 -0.00085 -0.00001 -0.00086 1.62684 D97 1.09394 -0.00001 0.00094 0.00014 0.00108 1.09502 D98 -2.79563 0.00001 0.00080 0.00021 0.00101 -2.79463 D99 -0.78912 0.00001 0.00079 0.00024 0.00103 -0.78809 D100 -0.05975 0.00000 0.00072 0.00026 0.00098 -0.05877 D101 2.33386 0.00002 0.00059 0.00033 0.00091 2.33477 D102 -1.94281 0.00002 0.00058 0.00035 0.00093 -1.94188 D103 -0.59402 0.00001 -0.00053 -0.00011 -0.00065 -0.59467 D104 1.35661 -0.00001 -0.00074 -0.00022 -0.00096 1.35565 D105 -2.72209 -0.00001 -0.00059 -0.00012 -0.00072 -2.72280 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.005161 0.001800 NO RMS Displacement 0.001084 0.001200 YES Predicted change in Energy=-4.091789D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.544370 0.276383 -0.023847 2 6 0 -0.603226 -1.469388 0.418798 3 1 0 0.375348 -1.774669 0.794898 4 1 0 -1.355274 -1.627255 1.194105 5 1 0 -0.858431 -2.060452 -0.462886 6 6 0 -2.175340 0.802889 -0.588145 7 1 0 -2.884390 0.752934 0.240143 8 1 0 -2.123316 1.827820 -0.959417 9 1 0 -2.510382 0.146459 -1.393421 10 6 0 0.621528 0.489640 -1.385298 11 1 0 0.799214 1.549548 -1.567569 12 1 0 1.560467 -0.007124 -1.151962 13 1 0 0.187832 0.039828 -2.280954 14 6 0 -0.075497 1.235936 1.439815 15 1 0 0.872910 0.825054 1.787403 16 1 0 -0.830937 1.010854 2.199642 17 6 0 0.039604 2.746017 1.199989 18 1 0 -0.950950 3.162057 0.992825 19 1 0 0.661751 2.940711 0.324239 20 6 0 0.658233 3.446542 2.407997 21 1 0 1.660796 3.059287 2.609272 22 1 0 0.744173 4.521966 2.230722 23 1 0 0.053047 3.300277 3.308256 24 7 0 3.065149 0.965555 0.776669 25 8 0 3.145918 3.269068 -0.081434 26 8 0 2.552601 -1.126048 1.952614 27 16 0 3.949137 2.073785 0.045155 28 16 0 3.623827 -0.447519 1.253862 29 8 0 5.337621 2.165707 0.447833 30 8 0 4.971430 -0.474535 1.782962 31 9 0 4.030939 1.484072 -1.493518 32 9 0 3.750500 -1.275268 -0.170876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801976 0.000000 3 H 2.392288 1.091905 0.000000 4 H 2.401002 1.091604 1.782176 0.000000 5 H 2.398372 1.091719 1.784910 1.783292 0.000000 6 C 1.804356 2.940870 3.881059 3.123223 3.154149 7 H 2.402600 3.189725 4.162022 2.985556 3.537499 8 H 2.403189 3.883521 4.722168 4.143078 4.118875 9 H 2.399545 3.087449 4.099624 3.342997 2.909517 10 C 1.805089 2.931310 3.152928 3.878442 3.089351 11 H 2.410238 3.876399 4.100163 4.728715 4.123131 12 H 2.404862 3.047470 2.884265 4.078039 3.246852 13 H 2.384661 3.192517 3.576091 4.151671 2.968368 14 C 1.811874 2.939346 3.111740 3.145802 3.885798 15 H 2.364392 3.052299 2.826870 3.366100 4.048146 16 H 2.359125 3.061840 3.344783 2.871525 4.064816 17 C 2.817426 4.335105 4.551200 4.590341 5.164664 18 H 3.086429 4.679819 5.115614 4.810562 5.422384 19 H 2.945256 4.588909 4.747458 5.068666 5.286033 20 C 4.172532 5.451107 5.472034 5.592062 6.392903 21 H 4.420477 5.516600 5.320851 5.750048 6.480461 22 H 4.976786 6.402725 6.468790 6.579907 7.290548 23 H 4.539135 5.615102 5.672383 5.543787 6.617380 24 N 3.760905 4.417465 3.839816 5.141698 5.107611 25 O 4.751600 6.062943 5.820936 6.772127 6.677132 26 O 3.932485 3.525581 2.549793 4.012235 4.282860 27 S 4.840146 5.780804 5.305156 6.569213 6.361032 28 S 4.419326 4.428265 3.539010 5.117304 5.063538 29 O 6.195953 6.964799 6.345956 7.729057 7.555189 30 O 5.852563 5.824729 4.877560 6.457763 6.445638 31 F 4.954987 5.818537 5.405515 6.776058 6.126320 32 F 4.568933 4.397764 3.545951 5.296790 4.684445 6 7 8 9 10 6 C 0.000000 7 H 1.091471 0.000000 8 H 1.091345 1.781448 0.000000 9 H 1.091615 1.782197 1.779087 0.000000 10 C 2.925072 3.873350 3.083223 3.150666 0.000000 11 H 3.219432 4.179875 2.998078 3.598946 1.090046 12 H 3.863970 4.719364 4.119994 4.080895 1.087579 13 H 3.005402 4.037697 3.206989 2.842436 1.092072 14 C 2.951184 3.092310 3.209393 3.891381 3.004008 15 H 3.864653 4.064052 4.186638 4.693058 3.200270 16 H 3.102003 2.850058 3.509606 4.059288 3.902962 17 C 3.446614 3.666528 3.191293 4.470560 3.480457 18 H 3.092615 3.179401 2.639296 4.149678 3.907681 19 H 3.667671 4.167560 3.262346 4.562963 2.988626 20 C 4.898459 4.950282 4.657977 5.948230 4.809750 21 H 5.480031 5.620565 5.345237 6.473394 4.862073 22 H 5.504643 5.597720 5.065364 6.547641 5.417591 23 H 5.136594 4.952859 5.011759 6.214781 5.500209 24 N 5.417739 5.977464 5.538742 6.038771 3.297253 25 O 5.886814 6.542091 5.532891 6.592854 3.974648 26 O 5.703479 6.002000 6.250557 6.200727 4.181046 27 S 6.286927 6.962740 6.159899 6.892711 3.953314 28 S 6.211831 6.695193 6.565473 6.707417 4.105756 29 O 7.705524 8.345090 7.600007 8.310158 5.330207 30 O 7.637426 8.099437 7.947132 8.151844 5.467098 31 F 6.308852 7.166723 6.186945 6.677433 3.553124 32 F 6.293522 6.950130 6.689743 6.535638 3.792122 11 12 13 14 15 11 H 0.000000 12 H 1.781983 0.000000 13 H 1.778191 1.777907 0.000000 14 C 3.147670 3.307399 3.917159 0.000000 15 H 3.433097 3.131313 4.199695 1.090467 0.000000 16 H 4.139983 4.241267 4.696437 1.094846 1.762826 17 C 3.109328 3.927402 4.411620 1.533332 2.174753 18 H 3.495551 4.577230 4.665058 2.162443 3.069105 19 H 2.352269 3.417103 3.927690 2.166634 2.580977 20 C 4.407219 5.041343 5.814915 2.522402 2.702484 21 H 4.524117 4.853846 5.933048 2.776140 2.507594 22 H 4.823413 5.711528 6.383909 3.477842 3.725623 23 H 5.234069 5.753674 6.472091 2.787310 3.018592 24 N 3.312243 2.632449 4.299416 3.221262 2.418105 25 O 3.266858 3.793826 4.900628 4.101870 3.825221 26 O 4.756560 3.445970 4.987434 3.570551 2.579817 27 S 3.577389 3.386594 4.867769 4.341053 3.749390 28 S 4.463988 3.199905 4.953634 4.068612 3.077605 29 O 5.003861 4.641921 6.203706 5.581249 4.850302 30 O 5.721045 4.524038 6.297841 5.339938 4.299630 31 F 3.233236 2.905780 4.180355 5.052607 4.601293 32 F 4.317456 2.714215 4.344480 4.851672 4.065308 16 17 18 19 20 16 H 0.000000 17 C 2.183560 0.000000 18 H 2.469511 1.094169 0.000000 19 H 3.077272 1.091747 1.759775 0.000000 20 C 2.862448 1.527324 2.161738 2.144277 0.000000 21 H 3.251554 2.170824 3.073219 2.496703 1.093440 22 H 3.848356 2.170904 2.501037 2.478273 1.093321 23 H 2.692937 2.179948 2.527516 3.066621 1.094582 24 N 4.148058 3.535981 4.582619 3.143605 3.822273 25 O 5.110597 3.400707 4.236722 2.538399 3.523824 26 O 4.009451 4.677016 5.619956 4.771315 4.970371 27 S 5.349835 4.131583 5.108157 3.411210 4.277561 28 S 4.781870 4.800857 5.833161 4.595454 5.028965 29 O 6.515644 5.382516 6.390294 4.741272 5.232538 30 O 6.003954 5.919013 6.994549 5.689034 5.862524 31 F 6.123823 4.977775 5.815218 4.096031 5.517994 32 F 5.642275 5.640988 6.568690 5.249761 6.205497 21 22 23 24 25 21 H 0.000000 22 H 1.767181 0.000000 23 H 1.769607 1.769536 0.000000 24 N 3.116786 4.488793 4.575218 0.000000 25 O 3.080502 3.561488 4.588771 2.459478 0.000000 26 O 4.329382 5.936988 5.260978 2.453641 4.879182 27 S 3.575250 4.587165 5.227965 1.595218 1.445644 28 S 4.241264 5.826015 5.569289 1.592675 3.977993 29 O 4.357676 5.461723 6.115225 2.590873 2.510197 30 O 4.912330 6.560124 6.384843 2.592372 4.563226 31 F 4.993172 5.822508 6.494556 2.520984 2.442019 32 F 5.557378 6.957988 6.834554 2.527615 4.585249 26 27 28 29 30 26 O 0.000000 27 S 3.978397 0.000000 28 S 1.447820 2.814920 0.000000 29 O 4.566875 1.448616 3.227339 0.000000 30 O 2.510774 3.249460 1.448002 2.981198 0.000000 31 F 4.568811 1.649839 3.383028 2.437394 3.931410 32 F 2.442629 3.361887 1.652602 3.839539 2.439124 31 32 31 F 0.000000 32 F 3.072782 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.627734 -0.457608 -0.367532 2 6 0 -2.733340 -2.202692 0.069102 3 1 0 -1.750632 -2.547994 0.396682 4 1 0 -3.453329 -2.336527 0.878610 5 1 0 -3.052864 -2.777630 -0.802220 6 6 0 -4.261937 0.135174 -0.850948 7 1 0 -4.932302 0.107159 0.009944 8 1 0 -4.187784 1.159762 -1.219396 9 1 0 -4.660064 -0.502503 -1.642456 10 6 0 -1.520326 -0.280530 -1.781970 11 1 0 -1.310421 0.772910 -1.967456 12 1 0 -0.591394 -0.814697 -1.596014 13 1 0 -2.013177 -0.707343 -2.658069 14 6 0 -2.053013 0.473446 1.076671 15 1 0 -1.105873 0.023976 1.376706 16 1 0 -2.779734 0.272681 1.870558 17 6 0 -1.890807 1.979509 0.838821 18 1 0 -2.873153 2.434833 0.681082 19 1 0 -1.303807 2.155821 -0.064648 20 6 0 -1.188809 2.647643 2.019293 21 1 0 -0.193638 2.220657 2.170714 22 1 0 -1.069638 3.720095 1.843243 23 1 0 -1.755834 2.518906 2.946665 24 7 0 1.039754 0.086422 0.263322 25 8 0 1.169202 2.390716 -0.586683 26 8 0 0.502653 -1.991556 1.452391 27 16 0 1.930453 1.164510 -0.504207 28 16 0 1.565091 -1.350283 0.706618 29 8 0 3.338999 1.200107 -0.167726 30 8 0 2.934206 -1.432789 1.170758 31 9 0 1.916188 0.582250 -2.047820 32 9 0 1.591763 -2.172881 -0.726461 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5012823 0.2831239 0.2390341 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.6457592617 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.5746349114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.5982914576 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 -0.000012 0.000331 Ang= -0.04 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17890092. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2433. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 2433 855. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2433. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-13 for 2307 2305. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04236 SCF Done: E(RB3LYP) = -1931.62405375 A.U. after 7 cycles NFock= 7 Conv=0.27D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000043369 0.000004933 -0.000012391 2 6 0.000003993 0.000009270 -0.000000012 3 1 -0.000000615 0.000043172 -0.000002948 4 1 -0.000010362 0.000006528 0.000002928 5 1 -0.000019173 -0.000004017 0.000008383 6 6 0.000035723 -0.000005334 0.000009902 7 1 -0.000000831 0.000022639 0.000006572 8 1 0.000004056 0.000013582 -0.000011639 9 1 -0.000016288 0.000005238 0.000012178 10 6 -0.000032968 -0.000023063 -0.000078202 11 1 0.000025033 0.000022255 0.000011887 12 1 0.000054646 0.000060401 0.000057731 13 1 -0.000009475 -0.000028383 0.000022558 14 6 0.000036696 0.000056962 -0.000014571 15 1 -0.000003184 -0.000088652 0.000008970 16 1 -0.000008747 -0.000000624 0.000000656 17 6 0.000022971 0.000005484 0.000056556 18 1 0.000004137 0.000000729 -0.000008552 19 1 -0.000008867 -0.000026131 -0.000034528 20 6 -0.000000298 0.000001253 -0.000016074 21 1 0.000010516 -0.000008373 0.000005259 22 1 0.000013601 0.000000142 0.000005155 23 1 0.000007664 -0.000000651 0.000005831 24 7 -0.000113384 0.000080195 -0.000058789 25 8 0.000067170 -0.000050665 0.000003489 26 8 -0.000017329 -0.000051429 0.000038123 27 16 0.000011088 0.000034113 0.000069118 28 16 0.000061101 -0.000009264 0.000056179 29 8 -0.000017693 -0.000005857 -0.000025221 30 8 -0.000003473 -0.000029296 -0.000003499 31 9 -0.000004144 -0.000014989 -0.000057855 32 9 -0.000048194 -0.000020165 -0.000057194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113384 RMS 0.000033211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084012 RMS 0.000014517 Search for a local minimum. Step number 32 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 DE= -1.82D-06 DEPred=-4.09D-07 R= 4.44D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 9.2762D-01 8.0657D-02 Trust test= 4.44D+00 RLast= 2.69D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00092 0.00184 0.00230 0.00334 Eigenvalues --- 0.00384 0.00468 0.00577 0.00857 0.01162 Eigenvalues --- 0.01422 0.01885 0.02357 0.02669 0.02848 Eigenvalues --- 0.03560 0.03892 0.04037 0.04515 0.04750 Eigenvalues --- 0.04954 0.05224 0.05391 0.05477 0.05508 Eigenvalues --- 0.05609 0.05703 0.06059 0.06129 0.06520 Eigenvalues --- 0.06685 0.06743 0.07069 0.07575 0.08332 Eigenvalues --- 0.08705 0.08861 0.09879 0.10814 0.10839 Eigenvalues --- 0.11420 0.11487 0.12246 0.12445 0.13696 Eigenvalues --- 0.14028 0.14297 0.15705 0.15859 0.15947 Eigenvalues --- 0.16016 0.16057 0.16081 0.16346 0.16608 Eigenvalues --- 0.17559 0.18458 0.19068 0.21340 0.22529 Eigenvalues --- 0.24840 0.24954 0.25125 0.26119 0.29459 Eigenvalues --- 0.29717 0.30079 0.32660 0.34069 0.34090 Eigenvalues --- 0.34287 0.34373 0.34536 0.34625 0.34650 Eigenvalues --- 0.34674 0.34695 0.34703 0.34724 0.34765 Eigenvalues --- 0.35244 0.36053 0.37012 0.41896 0.45620 Eigenvalues --- 0.50774 0.81256 0.92824 0.99122 1.00754 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.11290601D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83690 -0.51190 -0.69762 0.33399 0.03863 Iteration 1 RMS(Cart)= 0.00111728 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40524 -0.00001 0.00000 0.00000 0.00000 3.40524 R2 3.40974 -0.00003 -0.00015 -0.00005 -0.00019 3.40954 R3 3.41112 0.00001 0.00014 -0.00003 0.00012 3.41124 R4 3.42395 -0.00001 -0.00008 0.00001 -0.00007 3.42388 R5 2.06340 0.00000 0.00009 -0.00003 0.00007 2.06347 R6 2.06283 0.00000 0.00001 0.00000 0.00001 2.06284 R7 2.06305 0.00000 0.00003 -0.00001 0.00002 2.06307 R8 4.81841 -0.00001 -0.00044 0.00087 0.00044 4.81884 R9 2.06258 0.00000 -0.00001 0.00002 0.00000 2.06258 R10 2.06234 0.00001 0.00004 -0.00001 0.00003 2.06237 R11 2.06285 0.00000 -0.00001 0.00001 0.00000 2.06285 R12 2.05989 0.00002 0.00013 -0.00005 0.00008 2.05997 R13 2.05523 0.00000 0.00002 0.00000 0.00002 2.05525 R14 2.06372 0.00000 -0.00004 0.00001 -0.00003 2.06369 R15 5.12912 -0.00004 -0.00241 -0.00059 -0.00300 5.12613 R16 2.06068 0.00001 0.00004 0.00000 0.00004 2.06072 R17 2.06896 0.00001 0.00002 0.00000 0.00002 2.06898 R18 2.89758 -0.00002 0.00000 -0.00005 -0.00005 2.89752 R19 4.56956 -0.00002 0.00132 0.00050 0.00182 4.57137 R20 4.87515 0.00000 -0.00308 -0.00088 -0.00396 4.87118 R21 2.06768 0.00000 0.00000 0.00001 0.00001 2.06769 R22 2.06310 0.00002 0.00007 -0.00002 0.00006 2.06316 R23 2.88622 -0.00001 -0.00011 0.00004 -0.00007 2.88616 R24 4.79688 0.00001 0.00134 0.00014 0.00147 4.79835 R25 2.06630 0.00000 0.00002 0.00000 0.00002 2.06632 R26 2.06608 0.00000 0.00000 -0.00001 -0.00001 2.06607 R27 2.06846 0.00000 0.00000 0.00002 0.00002 2.06848 R28 3.01453 0.00001 -0.00018 0.00008 -0.00010 3.01443 R29 3.00972 0.00008 0.00002 0.00009 0.00011 3.00983 R30 2.73187 -0.00007 -0.00008 -0.00004 -0.00011 2.73176 R31 2.73598 0.00004 0.00000 0.00000 0.00000 2.73599 R32 2.73749 -0.00003 -0.00006 0.00001 -0.00005 2.73744 R33 3.11774 0.00005 0.00009 0.00008 0.00017 3.11791 R34 2.73633 0.00000 -0.00001 0.00000 -0.00001 2.73631 R35 3.12296 0.00003 -0.00011 0.00008 -0.00003 3.12294 A1 1.90709 0.00001 0.00008 0.00010 0.00018 1.90728 A2 1.89740 0.00001 -0.00007 0.00007 0.00000 1.89740 A3 1.89979 -0.00002 -0.00020 -0.00021 -0.00041 1.89938 A4 1.88965 -0.00001 0.00012 -0.00001 0.00011 1.88975 A5 1.90924 0.00001 0.00019 0.00005 0.00023 1.90947 A6 1.96013 0.00000 -0.00011 0.00000 -0.00011 1.96002 A7 1.90308 -0.00001 0.00002 -0.00014 -0.00011 1.90297 A8 1.91461 0.00000 0.00010 -0.00005 0.00005 1.91466 A9 1.91110 0.00001 0.00000 0.00015 0.00015 1.91125 A10 1.90960 0.00000 0.00002 0.00000 0.00003 1.90962 A11 1.91379 0.00000 -0.00007 0.00003 -0.00004 1.91375 A12 1.91161 -0.00001 -0.00008 0.00000 -0.00008 1.91153 A13 2.58780 0.00003 0.00055 0.00035 0.00090 2.58871 A14 1.91401 0.00000 -0.00009 0.00005 -0.00004 1.91397 A15 1.91489 0.00000 -0.00007 0.00004 -0.00004 1.91486 A16 1.90993 0.00001 0.00007 0.00000 0.00007 1.91000 A17 1.90934 0.00000 0.00006 -0.00004 0.00001 1.90936 A18 1.91018 -0.00001 0.00003 -0.00003 0.00000 1.91018 A19 1.90542 0.00000 0.00001 -0.00001 0.00000 1.90542 A20 1.92440 0.00001 0.00029 -0.00012 0.00017 1.92457 A21 1.91967 -0.00001 -0.00017 -0.00002 -0.00020 1.91947 A22 1.88958 -0.00001 -0.00027 0.00010 -0.00017 1.88941 A23 1.91695 -0.00001 -0.00030 0.00002 -0.00028 1.91667 A24 1.90508 0.00002 0.00047 0.00002 0.00049 1.90557 A25 1.90782 0.00000 -0.00002 0.00002 -0.00001 1.90781 A26 2.98369 0.00003 0.00094 0.00020 0.00114 2.98483 A27 1.85773 0.00000 -0.00028 -0.00010 -0.00038 1.85735 A28 1.84751 0.00000 0.00001 -0.00003 -0.00002 1.84749 A29 1.99834 -0.00001 -0.00001 0.00010 0.00009 1.99843 A30 1.87699 0.00000 0.00004 -0.00006 -0.00002 1.87697 A31 1.93440 0.00001 0.00019 0.00005 0.00025 1.93465 A32 1.94208 0.00000 0.00004 0.00002 0.00005 1.94213 A33 2.25669 -0.00003 -0.00027 -0.00049 -0.00077 2.25592 A34 2.62935 0.00001 0.00100 0.00074 0.00173 2.63109 A35 1.02446 0.00003 0.00015 0.00012 0.00027 1.02473 A36 1.91359 0.00000 -0.00005 -0.00008 -0.00012 1.91347 A37 1.92183 -0.00001 -0.00023 0.00008 -0.00015 1.92168 A38 1.93735 0.00000 -0.00005 0.00003 -0.00002 1.93734 A39 1.87152 -0.00001 -0.00016 -0.00003 -0.00019 1.87133 A40 1.91988 0.00000 0.00013 0.00001 0.00014 1.92001 A41 1.89846 0.00002 0.00036 -0.00001 0.00034 1.89881 A42 2.35881 0.00001 -0.00041 0.00047 0.00006 2.35887 A43 1.93320 0.00000 -0.00001 0.00000 0.00000 1.93320 A44 1.93344 0.00001 0.00020 -0.00004 0.00016 1.93360 A45 1.94473 0.00000 -0.00023 0.00012 -0.00010 1.94463 A46 1.88193 0.00000 0.00010 -0.00008 0.00002 1.88195 A47 1.88412 0.00000 -0.00006 0.00000 -0.00006 1.88405 A48 1.88416 0.00000 0.00000 -0.00001 -0.00001 1.88414 A49 2.39562 0.00004 0.00079 0.00060 0.00139 2.39701 A50 1.71250 -0.00001 -0.00073 -0.00037 -0.00111 1.71139 A51 2.16444 -0.00002 0.00010 -0.00020 -0.00010 2.16434 A52 2.00732 -0.00001 -0.00060 -0.00060 -0.00120 2.00613 A53 1.16729 -0.00002 -0.00032 -0.00045 -0.00077 1.16651 A54 2.13161 -0.00002 0.00105 -0.00006 0.00098 2.13259 A55 1.66733 -0.00001 0.00094 0.00017 0.00111 1.66844 A56 1.88249 -0.00001 -0.00008 0.00007 -0.00001 1.88248 A57 2.03505 0.00002 -0.00001 0.00007 0.00006 2.03511 A58 1.77913 0.00001 0.00007 0.00006 0.00014 1.77926 A59 2.09951 -0.00001 0.00006 -0.00009 -0.00003 2.09948 A60 1.81462 -0.00001 0.00003 -0.00013 -0.00010 1.81452 A61 1.80740 0.00000 -0.00005 0.00000 -0.00005 1.80735 A62 1.87640 -0.00001 -0.00029 0.00010 -0.00019 1.87622 A63 2.04035 0.00002 0.00015 0.00000 0.00015 2.04051 A64 1.78542 -0.00002 -0.00001 -0.00003 -0.00004 1.78538 A65 2.09843 -0.00001 0.00022 -0.00011 0.00011 2.09854 A66 1.81116 0.00001 0.00009 -0.00005 0.00004 1.81119 A67 1.80733 0.00000 -0.00019 0.00008 -0.00011 1.80723 A68 1.58655 0.00000 0.00011 0.00001 0.00013 1.58668 D1 -3.10496 0.00000 0.00170 0.00052 0.00222 -3.10274 D2 -1.01403 0.00000 0.00180 0.00041 0.00221 -1.01182 D3 1.08430 0.00000 0.00177 0.00047 0.00224 1.08653 D4 1.11924 0.00000 0.00155 0.00043 0.00198 1.12122 D5 -3.07301 0.00000 0.00165 0.00032 0.00198 -3.07104 D6 -0.97469 0.00000 0.00162 0.00039 0.00200 -0.97268 D7 -1.02093 0.00000 0.00185 0.00051 0.00237 -1.01857 D8 1.07000 0.00000 0.00196 0.00040 0.00236 1.07236 D9 -3.11486 0.00000 0.00192 0.00047 0.00239 -3.11247 D10 1.15012 0.00000 0.00096 0.00033 0.00129 1.15141 D11 -3.03554 0.00000 0.00093 0.00033 0.00126 -3.03428 D12 -0.94536 0.00000 0.00094 0.00034 0.00128 -0.94408 D13 -3.06923 0.00001 0.00100 0.00046 0.00146 -3.06777 D14 -0.97171 0.00001 0.00097 0.00047 0.00143 -0.97028 D15 1.11847 0.00001 0.00098 0.00047 0.00145 1.11992 D16 -0.92806 0.00002 0.00105 0.00049 0.00154 -0.92652 D17 1.16946 0.00001 0.00101 0.00049 0.00151 1.17097 D18 -3.02354 0.00002 0.00102 0.00050 0.00152 -3.02202 D19 -2.98256 0.00002 -0.00075 -0.00041 -0.00115 -2.98371 D20 -0.86596 0.00001 -0.00104 -0.00048 -0.00151 -0.86748 D21 1.21761 0.00000 -0.00133 -0.00041 -0.00175 1.21587 D22 1.23062 0.00001 -0.00087 -0.00056 -0.00143 1.22919 D23 -2.93596 0.00000 -0.00117 -0.00063 -0.00180 -2.93776 D24 -0.85239 -0.00001 -0.00146 -0.00057 -0.00203 -0.85442 D25 -0.87927 0.00000 -0.00111 -0.00062 -0.00173 -0.88099 D26 1.23733 -0.00001 -0.00141 -0.00069 -0.00209 1.23524 D27 -2.96228 -0.00002 -0.00170 -0.00062 -0.00232 -2.96460 D28 0.97897 0.00000 -0.00030 -0.00026 -0.00056 0.97841 D29 -1.01484 0.00000 -0.00023 -0.00013 -0.00036 -1.01520 D30 3.12251 0.00000 -0.00028 -0.00019 -0.00047 3.12204 D31 3.06166 0.00000 -0.00021 -0.00023 -0.00044 3.06122 D32 1.06786 0.00000 -0.00014 -0.00011 -0.00024 1.06761 D33 -1.07798 0.00000 -0.00019 -0.00017 -0.00035 -1.07833 D34 -1.12294 0.00000 -0.00001 -0.00021 -0.00022 -1.12316 D35 -3.11675 0.00000 0.00006 -0.00009 -0.00002 -3.11677 D36 1.02060 0.00000 0.00001 -0.00015 -0.00013 1.02047 D37 0.48309 0.00001 -0.00455 -0.00105 -0.00560 0.47749 D38 -1.61093 0.00001 -0.00470 -0.00091 -0.00561 -1.61655 D39 2.57536 0.00001 -0.00457 -0.00093 -0.00551 2.56985 D40 0.05068 0.00000 0.00410 0.00107 0.00517 0.05585 D41 -1.37521 0.00001 0.00366 0.00112 0.00478 -1.37043 D42 -0.21861 0.00000 0.00702 0.00366 0.01068 -0.20793 D43 1.90244 0.00000 0.00708 0.00350 0.01059 1.91303 D44 -2.29102 0.00002 0.00747 0.00354 0.01101 -2.28001 D45 -0.64594 0.00000 -0.00674 -0.00371 -0.01045 -0.65639 D46 1.22506 0.00001 0.00152 0.00072 0.00224 1.22731 D47 -0.43154 0.00000 0.00072 0.00064 0.00136 -0.43018 D48 -3.08450 0.00000 0.00142 0.00061 0.00203 -3.08247 D49 1.54208 0.00000 0.00062 0.00053 0.00115 1.54323 D50 -0.95814 0.00001 0.00161 0.00063 0.00223 -0.95590 D51 -2.61474 0.00000 0.00081 0.00055 0.00136 -2.61339 D52 1.18157 -0.00001 0.00004 -0.00008 -0.00004 1.18154 D53 -0.87357 0.00001 0.00040 -0.00004 0.00036 -0.87321 D54 -2.97690 -0.00001 0.00014 -0.00010 0.00004 -2.97686 D55 -3.00010 -0.00001 -0.00019 -0.00010 -0.00029 -3.00039 D56 1.22794 0.00001 0.00016 -0.00006 0.00011 1.22805 D57 -0.87539 0.00000 -0.00010 -0.00012 -0.00021 -0.87560 D58 -0.91233 0.00000 0.00001 -0.00012 -0.00011 -0.91244 D59 -2.96748 0.00002 0.00036 -0.00008 0.00028 -2.96719 D60 1.21238 0.00000 0.00010 -0.00014 -0.00004 1.21235 D61 0.73067 -0.00001 -0.00191 -0.00092 -0.00283 0.72784 D62 -2.57271 -0.00002 -0.00082 -0.00076 -0.00158 -2.57429 D63 -3.01928 0.00001 -0.00056 0.00005 -0.00051 -3.01979 D64 -0.03948 0.00000 0.00052 0.00021 0.00073 -0.03874 D65 -0.08129 -0.00001 -0.00148 -0.00082 -0.00230 -0.08359 D66 2.05956 -0.00002 -0.00070 -0.00090 -0.00160 2.05797 D67 -2.09766 0.00002 -0.00134 -0.00015 -0.00149 -2.09915 D68 0.04319 0.00000 -0.00056 -0.00023 -0.00079 0.04241 D69 -1.54371 -0.00001 -0.00165 -0.00060 -0.00225 -1.54596 D70 2.65849 0.00000 -0.00137 -0.00053 -0.00190 2.65658 D71 0.58287 -0.00001 -0.00163 -0.00051 -0.00214 0.58073 D72 1.04805 0.00000 -0.00055 0.00022 -0.00033 1.04772 D73 3.13558 0.00000 -0.00031 0.00010 -0.00020 3.13538 D74 -1.04967 0.00000 -0.00032 0.00014 -0.00018 -1.04985 D75 -3.11410 -0.00001 -0.00056 0.00016 -0.00041 -3.11451 D76 -1.02657 0.00000 -0.00031 0.00004 -0.00028 -1.02685 D77 1.07136 0.00000 -0.00033 0.00007 -0.00026 1.07111 D78 -1.06906 0.00000 -0.00047 0.00011 -0.00036 -1.06942 D79 1.01847 0.00000 -0.00022 -0.00001 -0.00023 1.01824 D80 3.11641 0.00000 -0.00024 0.00003 -0.00021 3.11620 D81 1.25119 0.00001 0.00133 0.00027 0.00160 1.25279 D82 -0.07227 0.00000 0.00079 0.00049 0.00128 -0.07099 D83 2.35271 0.00000 0.00078 0.00051 0.00129 2.35400 D84 -1.97657 0.00001 0.00076 0.00058 0.00133 -1.97524 D85 -3.02027 0.00001 -0.00048 0.00028 -0.00020 -3.02047 D86 -0.59529 0.00001 -0.00049 0.00030 -0.00019 -0.59548 D87 1.35861 0.00002 -0.00051 0.00037 -0.00014 1.35847 D88 0.06305 0.00000 -0.00087 -0.00034 -0.00122 0.06183 D89 -2.35901 0.00000 -0.00104 -0.00030 -0.00134 -2.36035 D90 1.96406 0.00000 -0.00087 -0.00038 -0.00125 1.96281 D91 3.07237 0.00000 0.00012 -0.00011 0.00001 3.07237 D92 0.65030 0.00000 -0.00005 -0.00006 -0.00011 0.65019 D93 -1.30981 0.00000 0.00011 -0.00014 -0.00003 -1.30984 D94 -0.25292 0.00000 -0.00040 -0.00006 -0.00045 -0.25337 D95 -2.64650 -0.00002 -0.00034 -0.00016 -0.00050 -2.64700 D96 1.62684 0.00001 -0.00033 -0.00001 -0.00035 1.62650 D97 1.09502 -0.00002 0.00079 -0.00011 0.00068 1.09570 D98 -2.79463 -0.00001 0.00092 -0.00010 0.00082 -2.79381 D99 -0.78809 -0.00001 0.00086 -0.00009 0.00077 -0.78732 D100 -0.05877 0.00000 0.00075 0.00030 0.00105 -0.05773 D101 2.33477 0.00002 0.00088 0.00031 0.00119 2.33595 D102 -1.94188 0.00002 0.00082 0.00032 0.00114 -1.94074 D103 -0.59467 0.00001 -0.00040 0.00017 -0.00023 -0.59490 D104 1.35565 0.00000 -0.00068 0.00026 -0.00043 1.35521 D105 -2.72280 0.00000 -0.00048 0.00015 -0.00034 -2.72314 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004668 0.001800 NO RMS Displacement 0.001122 0.001200 YES Predicted change in Energy=-3.464503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545010 0.276267 -0.024035 2 6 0 -0.603997 -1.469394 0.419029 3 1 0 0.373969 -1.773985 0.797369 4 1 0 -1.357658 -1.627435 1.192741 5 1 0 -0.856954 -2.061003 -0.462952 6 6 0 -2.175711 0.803015 -0.588555 7 1 0 -2.884523 0.754629 0.240032 8 1 0 -2.123105 1.827432 -0.961208 9 1 0 -2.511464 0.145752 -1.392854 10 6 0 0.621302 0.489194 -1.385265 11 1 0 0.798270 1.549073 -1.568657 12 1 0 1.560630 -0.006282 -1.150702 13 1 0 0.188486 0.037540 -2.280402 14 6 0 -0.075871 1.235479 1.439718 15 1 0 0.872199 0.823692 1.787221 16 1 0 -0.831541 1.010705 2.199425 17 6 0 0.040182 2.745492 1.200101 18 1 0 -0.950138 3.162022 0.992763 19 1 0 0.662359 2.939754 0.324239 20 6 0 0.659026 3.445457 2.408278 21 1 0 1.661196 3.057321 2.609867 22 1 0 0.745911 4.520842 2.231243 23 1 0 0.053427 3.299527 3.308327 24 7 0 3.065468 0.967066 0.776825 25 8 0 3.147013 3.270361 -0.081498 26 8 0 2.552337 -1.124215 1.952846 27 16 0 3.949754 2.074830 0.045080 28 16 0 3.623766 -0.446296 1.253806 29 8 0 5.338328 2.166297 0.447461 30 8 0 4.971564 -0.474105 1.782349 31 9 0 4.031135 1.485111 -1.493708 32 9 0 3.749563 -1.274012 -0.171013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801976 0.000000 3 H 2.392229 1.091940 0.000000 4 H 2.401046 1.091610 1.782226 0.000000 5 H 2.398497 1.091731 1.784925 1.783257 0.000000 6 C 1.804253 2.940978 3.881054 3.122389 3.155550 7 H 2.402474 3.190473 4.162005 2.985499 3.540199 8 H 2.403079 3.883530 4.722095 4.142646 4.119627 9 H 2.399508 3.087077 4.099779 3.340772 2.910651 10 C 1.805150 2.931365 3.153893 3.878468 3.088592 11 H 2.410455 3.876647 4.101320 4.729012 4.122499 12 H 2.404772 3.048009 2.885813 4.078758 3.246473 13 H 2.384575 3.191521 3.576129 4.150353 2.966472 14 C 1.811837 2.938888 3.109959 3.146467 3.885490 15 H 2.364066 3.051123 2.824176 3.366555 4.046568 16 H 2.359083 3.061450 3.342680 2.872280 4.065007 17 C 2.817451 4.334778 4.549646 4.590915 5.164589 18 H 3.086356 4.679637 5.114255 4.810922 5.422894 19 H 2.945029 4.588380 4.746194 5.068923 5.285409 20 C 4.172483 5.450514 5.469814 5.592744 6.392437 21 H 4.420299 5.515616 5.318234 5.750536 6.479238 22 H 4.976864 6.402288 6.466775 6.580638 7.290304 23 H 4.539038 5.614522 5.669937 5.544531 6.617146 24 N 3.762198 4.419200 3.841607 5.144751 5.107997 25 O 4.753834 6.065137 5.823024 6.775261 6.678376 26 O 3.932298 3.526214 2.550023 4.014854 4.282162 27 S 4.841746 5.782561 5.307122 6.572101 6.361418 28 S 4.419691 4.429171 3.540095 5.119903 5.062745 29 O 6.197435 6.966368 6.347686 7.732017 7.555160 30 O 5.853091 5.825472 4.878294 6.460407 6.444474 31 F 4.956042 5.819975 5.407920 6.778204 6.126238 32 F 4.568187 4.397705 3.547164 5.297966 4.682369 6 7 8 9 10 6 C 0.000000 7 H 1.091472 0.000000 8 H 1.091361 1.781471 0.000000 9 H 1.091614 1.782195 1.779098 0.000000 10 C 2.925151 3.873351 3.082609 3.151544 0.000000 11 H 3.218969 4.179170 2.996817 3.599244 1.090090 12 H 3.864092 4.719376 4.119262 4.082119 1.087590 13 H 3.006281 4.038587 3.207404 2.844149 1.092058 14 C 2.951312 3.091761 3.210299 3.891411 3.003917 15 H 3.864517 4.063437 4.187267 4.692723 3.199923 16 H 3.102057 2.849479 3.510667 4.058910 3.902913 17 C 3.447127 3.665946 3.192789 4.471348 3.480330 18 H 3.093139 3.178678 2.641020 4.150517 3.907486 19 H 3.667899 4.166801 3.263196 4.563771 2.988199 20 C 4.898902 4.949604 4.659581 5.948837 4.809562 21 H 5.480296 5.619792 5.346601 6.473801 4.861865 22 H 5.505394 5.597261 5.067292 6.548739 5.417457 23 H 5.136858 4.952019 5.013311 6.214987 5.500023 24 N 5.418590 5.977931 5.539158 6.040217 3.298020 25 O 5.888658 6.543066 5.534445 6.595544 3.976672 26 O 5.703277 6.001936 6.250095 6.200694 4.180307 27 S 6.288109 6.963352 6.160636 6.894659 3.954582 28 S 6.212004 6.695355 6.565261 6.707934 4.105439 29 O 7.706663 8.345724 7.600801 8.311955 5.331219 30 O 7.637785 8.099792 7.947233 8.152413 5.466855 31 F 6.309476 7.166993 6.186713 6.679046 3.553952 32 F 6.292635 6.949492 6.688168 6.535219 3.790689 11 12 13 14 15 11 H 0.000000 12 H 1.781855 0.000000 13 H 1.778524 1.777898 0.000000 14 C 3.148457 3.306112 3.917172 0.000000 15 H 3.434176 3.129567 4.198935 1.090488 0.000000 16 H 4.140600 4.240294 4.696419 1.094859 1.762843 17 C 3.110006 3.925594 4.412357 1.533304 2.174919 18 H 3.495627 4.575647 4.666097 2.162332 3.069179 19 H 2.352768 3.414889 3.928301 2.166525 2.581098 20 C 4.408137 5.039219 5.815413 2.522337 2.702740 21 H 4.525430 4.851562 5.933184 2.775924 2.507660 22 H 4.824250 5.709305 6.384798 3.477850 3.725858 23 H 5.234869 5.751780 6.472456 2.787241 3.018925 24 N 3.313639 2.631977 4.299730 3.221720 2.419067 25 O 3.269720 3.794232 4.902978 4.103879 3.827935 26 O 4.756491 3.444600 4.985765 3.569164 2.577719 27 S 3.579444 3.386567 4.868834 4.342255 3.751233 28 S 4.464440 3.198719 4.952360 4.068199 3.077097 29 O 5.005780 4.641684 6.204330 5.582522 4.852202 30 O 5.721790 4.522844 6.296472 5.340101 4.299895 31 F 3.234367 2.906080 4.180944 5.053197 4.602266 32 F 4.316637 2.712630 4.341769 4.850355 4.063776 16 17 18 19 20 16 H 0.000000 17 C 2.183583 0.000000 18 H 2.469467 1.094175 0.000000 19 H 3.077222 1.091777 1.759680 0.000000 20 C 2.862417 1.527289 2.161811 2.144520 0.000000 21 H 3.251283 2.170798 3.073280 2.497117 1.093450 22 H 3.848432 2.170985 2.501360 2.478605 1.093317 23 H 2.692869 2.179850 2.527427 3.066760 1.094593 24 N 4.148780 3.534730 4.581435 3.141856 3.820344 25 O 5.112490 3.401527 4.237030 2.539179 3.524163 26 O 4.008655 4.674631 5.617910 4.768670 4.967288 27 S 5.351107 4.131418 5.107742 3.410716 4.276940 28 S 4.781925 4.799215 5.831698 4.593404 5.026752 29 O 6.517060 5.382592 6.390120 4.741108 5.232297 30 O 6.004552 5.918052 6.993670 5.687685 5.861121 31 F 6.124534 4.977236 5.814435 4.095066 5.517207 32 F 5.641403 5.638783 6.566579 5.247087 6.203028 21 22 23 24 25 21 H 0.000000 22 H 1.767200 0.000000 23 H 1.769585 1.769535 0.000000 24 N 3.114673 4.486089 4.573977 0.000000 25 O 3.081637 3.560585 4.589340 2.459377 0.000000 26 O 4.325627 5.933577 5.258457 2.453525 4.878985 27 S 3.575041 4.585509 5.227813 1.595165 1.445583 28 S 4.238622 5.823220 5.567725 1.592734 3.977923 29 O 4.357893 5.460408 6.115468 2.590856 2.510103 30 O 4.910630 6.557983 6.384119 2.592539 4.563325 31 F 4.992773 5.820964 6.494137 2.521151 2.441952 32 F 5.554729 6.955076 6.832605 2.527610 4.585020 26 27 28 29 30 26 O 0.000000 27 S 3.978219 0.000000 28 S 1.447823 2.814847 0.000000 29 O 4.566771 1.448591 3.227315 0.000000 30 O 2.510851 3.249502 1.447995 2.981303 0.000000 31 F 4.568825 1.649928 3.383063 2.437398 3.931346 32 F 2.442656 3.361772 1.652588 3.839585 2.439008 31 32 31 F 0.000000 32 F 3.072713 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628752 -0.456284 -0.367727 2 6 0 -2.735701 -2.201242 0.069084 3 1 0 -1.753717 -2.546586 0.398899 4 1 0 -3.457491 -2.334784 0.877043 5 1 0 -3.053409 -2.776462 -0.802731 6 6 0 -4.262261 0.137952 -0.851318 7 1 0 -4.932346 0.111844 0.009853 8 1 0 -4.186884 1.162013 -1.221030 9 1 0 -4.661521 -0.500143 -1.641918 10 6 0 -1.520785 -0.280134 -1.781922 11 1 0 -1.310906 0.773191 -1.968341 12 1 0 -0.591736 -0.813718 -1.594813 13 1 0 -2.013092 -0.708353 -2.657623 14 6 0 -2.053141 0.473809 1.076694 15 1 0 -1.106700 0.022738 1.376608 16 1 0 -2.780241 0.273759 1.870434 17 6 0 -1.888913 1.979683 0.839224 18 1 0 -2.870689 2.436204 0.681351 19 1 0 -1.301766 2.155277 -0.064326 20 6 0 -1.186262 2.646585 2.019959 21 1 0 -0.191807 2.218009 2.171663 22 1 0 -1.065379 3.718900 1.844257 23 1 0 -1.753802 2.518469 2.947115 24 7 0 1.040146 0.086656 0.263571 25 8 0 1.171990 2.390732 -0.586364 26 8 0 0.500996 -1.990767 1.452442 27 16 0 1.931887 1.163748 -0.504038 28 16 0 1.564061 -1.350754 0.706476 29 8 0 3.340510 1.197849 -0.167833 30 8 0 2.933248 -1.435087 1.170057 31 9 0 1.916810 0.581729 -2.047829 32 9 0 1.589302 -2.173098 -0.726758 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5013860 0.2830605 0.2390192 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.6292306810 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.5581083684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.5817643655 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000081 -0.000005 0.000319 Ang= -0.04 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1503 506. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2435. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-13 for 2030 2001. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405545 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000010984 -0.000001986 -0.000012200 2 6 0.000005354 -0.000007831 -0.000007063 3 1 -0.000020255 0.000049915 -0.000019102 4 1 -0.000001976 0.000013759 0.000008588 5 1 -0.000017380 0.000001087 0.000011875 6 6 0.000024727 0.000012019 0.000000006 7 1 -0.000005401 0.000019539 0.000004171 8 1 -0.000005205 0.000006785 -0.000003679 9 1 -0.000014911 0.000001878 0.000009410 10 6 -0.000021131 -0.000030867 -0.000023893 11 1 -0.000001806 -0.000000103 0.000005670 12 1 0.000045593 0.000048219 0.000045962 13 1 -0.000004398 -0.000000799 -0.000001200 14 6 0.000020996 0.000039592 -0.000018807 15 1 -0.000003069 -0.000053396 0.000025894 16 1 -0.000000476 0.000000763 0.000000465 17 6 0.000015876 -0.000012495 0.000008475 18 1 0.000003110 0.000009527 0.000002214 19 1 0.000004578 -0.000012366 -0.000002625 20 6 0.000003616 -0.000001542 -0.000000925 21 1 0.000010228 -0.000000995 -0.000002595 22 1 0.000015024 -0.000001361 -0.000002531 23 1 0.000012290 0.000004063 0.000002162 24 7 -0.000096450 0.000037015 -0.000047068 25 8 0.000012217 0.000011877 0.000005486 26 8 0.000012543 -0.000070246 0.000043654 27 16 0.000038093 0.000024890 0.000011751 28 16 0.000028310 -0.000008878 0.000042146 29 8 0.000008917 -0.000018047 -0.000007427 30 8 -0.000019627 -0.000005502 0.000006376 31 9 -0.000010521 -0.000023144 -0.000027899 32 9 -0.000049850 -0.000031369 -0.000057289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096450 RMS 0.000024126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067234 RMS 0.000011190 Search for a local minimum. Step number 33 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.70D-06 DEPred=-3.46D-07 R= 4.90D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 9.2762D-01 8.5419D-02 Trust test= 4.90D+00 RLast= 2.85D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00084 0.00175 0.00204 0.00321 Eigenvalues --- 0.00385 0.00469 0.00584 0.00855 0.01160 Eigenvalues --- 0.01401 0.01950 0.02361 0.02530 0.02818 Eigenvalues --- 0.03560 0.03824 0.04039 0.04518 0.04718 Eigenvalues --- 0.04937 0.05024 0.05297 0.05469 0.05500 Eigenvalues --- 0.05617 0.05783 0.06064 0.06121 0.06226 Eigenvalues --- 0.06589 0.06715 0.06998 0.07530 0.08296 Eigenvalues --- 0.08833 0.08853 0.09763 0.10791 0.10843 Eigenvalues --- 0.11315 0.11482 0.12293 0.12601 0.13693 Eigenvalues --- 0.14013 0.14350 0.15681 0.15856 0.15909 Eigenvalues --- 0.16004 0.16062 0.16069 0.16450 0.16499 Eigenvalues --- 0.17622 0.18433 0.19239 0.21312 0.22810 Eigenvalues --- 0.24817 0.25034 0.25123 0.26136 0.29481 Eigenvalues --- 0.29673 0.29972 0.32673 0.33838 0.34081 Eigenvalues --- 0.34273 0.34372 0.34532 0.34625 0.34651 Eigenvalues --- 0.34676 0.34696 0.34706 0.34727 0.34755 Eigenvalues --- 0.35075 0.35934 0.37283 0.41247 0.45236 Eigenvalues --- 0.51498 0.81251 0.92215 0.99197 1.00846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-7.80982585D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.21890 -1.56160 -0.15469 0.69551 -0.19812 Iteration 1 RMS(Cart)= 0.00117431 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40524 -0.00001 -0.00002 -0.00003 -0.00004 3.40520 R2 3.40954 0.00000 -0.00017 -0.00001 -0.00018 3.40936 R3 3.41124 -0.00001 0.00009 -0.00004 0.00005 3.41129 R4 3.42388 0.00000 -0.00002 -0.00001 -0.00003 3.42385 R5 2.06347 -0.00002 0.00003 -0.00002 0.00002 2.06348 R6 2.06284 0.00000 0.00001 0.00000 0.00001 2.06286 R7 2.06307 0.00000 0.00001 -0.00001 -0.00001 2.06307 R8 4.81884 0.00000 0.00028 0.00089 0.00117 4.82002 R9 2.06258 0.00000 0.00001 0.00000 0.00001 2.06260 R10 2.06237 0.00000 0.00002 0.00000 0.00002 2.06239 R11 2.06285 0.00000 0.00001 0.00001 0.00002 2.06287 R12 2.05997 0.00000 0.00002 0.00003 0.00005 2.06002 R13 2.05525 -0.00001 0.00002 0.00000 0.00002 2.05527 R14 2.06369 0.00000 -0.00001 0.00000 -0.00001 2.06368 R15 5.12613 -0.00004 -0.00221 -0.00073 -0.00294 5.12319 R16 2.06072 0.00000 0.00002 0.00003 0.00005 2.06077 R17 2.06898 0.00000 0.00003 -0.00001 0.00002 2.06900 R18 2.89752 -0.00001 -0.00007 -0.00006 -0.00012 2.89740 R19 4.57137 -0.00003 0.00055 0.00058 0.00113 4.57250 R20 4.87118 0.00000 -0.00218 -0.00099 -0.00317 4.86801 R21 2.06769 0.00001 0.00001 0.00001 0.00003 2.06772 R22 2.06316 0.00000 0.00004 -0.00004 0.00000 2.06316 R23 2.88616 0.00000 -0.00005 -0.00001 -0.00006 2.88610 R24 4.79835 0.00000 0.00035 -0.00077 -0.00042 4.79794 R25 2.06632 0.00000 0.00001 0.00001 0.00002 2.06634 R26 2.06607 0.00000 -0.00001 0.00001 0.00000 2.06607 R27 2.06848 0.00000 0.00003 -0.00002 0.00001 2.06849 R28 3.01443 0.00004 0.00000 0.00004 0.00003 3.01446 R29 3.00983 0.00007 0.00018 0.00004 0.00022 3.01005 R30 2.73176 0.00000 -0.00013 0.00004 -0.00009 2.73167 R31 2.73599 0.00002 0.00002 0.00000 0.00003 2.73602 R32 2.73744 0.00000 -0.00003 0.00002 -0.00001 2.73743 R33 3.11791 0.00003 0.00021 -0.00002 0.00020 3.11811 R34 2.73631 -0.00001 0.00000 -0.00001 -0.00001 2.73630 R35 3.12294 0.00004 0.00007 0.00004 0.00010 3.12304 A1 1.90728 0.00000 0.00021 -0.00003 0.00018 1.90746 A2 1.89740 0.00001 0.00002 0.00011 0.00014 1.89754 A3 1.89938 -0.00001 -0.00048 -0.00011 -0.00058 1.89880 A4 1.88975 -0.00001 0.00009 0.00006 0.00014 1.88990 A5 1.90947 0.00000 0.00017 0.00010 0.00027 1.90974 A6 1.96002 0.00000 0.00000 -0.00013 -0.00014 1.95988 A7 1.90297 0.00000 -0.00016 -0.00016 -0.00032 1.90266 A8 1.91466 0.00000 -0.00003 0.00000 -0.00003 1.91463 A9 1.91125 0.00001 0.00023 0.00007 0.00030 1.91154 A10 1.90962 0.00000 0.00004 -0.00003 0.00001 1.90963 A11 1.91375 0.00000 0.00000 0.00006 0.00006 1.91381 A12 1.91153 0.00000 -0.00008 0.00006 -0.00002 1.91151 A13 2.58871 0.00002 0.00060 0.00025 0.00086 2.58956 A14 1.91397 0.00000 -0.00003 -0.00001 -0.00004 1.91393 A15 1.91486 0.00001 0.00002 0.00008 0.00010 1.91496 A16 1.91000 0.00000 0.00007 -0.00003 0.00003 1.91004 A17 1.90936 -0.00001 -0.00002 -0.00001 -0.00003 1.90933 A18 1.91018 -0.00001 -0.00005 -0.00004 -0.00009 1.91009 A19 1.90542 0.00000 0.00001 0.00001 0.00002 1.90543 A20 1.92457 0.00000 0.00006 -0.00005 0.00001 1.92458 A21 1.91947 -0.00001 -0.00017 0.00001 -0.00016 1.91931 A22 1.88941 0.00001 -0.00010 0.00007 -0.00003 1.88938 A23 1.91667 0.00001 -0.00016 0.00000 -0.00015 1.91652 A24 1.90557 0.00000 0.00042 -0.00009 0.00033 1.90591 A25 1.90781 0.00000 -0.00004 0.00005 0.00001 1.90782 A26 2.98483 0.00002 0.00092 0.00008 0.00099 2.98583 A27 1.85735 0.00000 -0.00029 -0.00008 -0.00037 1.85698 A28 1.84749 0.00000 -0.00010 0.00003 -0.00007 1.84742 A29 1.99843 -0.00001 0.00014 -0.00002 0.00012 1.99855 A30 1.87697 -0.00001 -0.00005 0.00002 -0.00003 1.87694 A31 1.93465 0.00001 0.00022 0.00002 0.00024 1.93489 A32 1.94213 0.00000 0.00004 0.00003 0.00007 1.94220 A33 2.25592 -0.00003 -0.00070 -0.00058 -0.00128 2.25464 A34 2.63109 0.00000 0.00128 0.00068 0.00197 2.63305 A35 1.02473 0.00002 0.00025 0.00012 0.00037 1.02510 A36 1.91347 -0.00001 -0.00015 0.00010 -0.00005 1.91342 A37 1.92168 0.00001 -0.00001 -0.00011 -0.00012 1.92156 A38 1.93734 0.00001 0.00001 0.00006 0.00007 1.93741 A39 1.87133 0.00000 -0.00017 0.00006 -0.00011 1.87122 A40 1.92001 0.00000 0.00009 0.00003 0.00013 1.92014 A41 1.89881 -0.00001 0.00022 -0.00014 0.00008 1.89889 A42 2.35887 0.00002 -0.00009 0.00053 0.00044 2.35931 A43 1.93320 0.00000 0.00001 -0.00004 -0.00002 1.93318 A44 1.93360 0.00000 0.00011 -0.00004 0.00006 1.93366 A45 1.94463 0.00001 -0.00002 0.00004 0.00001 1.94464 A46 1.88195 0.00000 -0.00002 -0.00001 -0.00003 1.88192 A47 1.88405 0.00000 -0.00006 0.00003 -0.00003 1.88402 A48 1.88414 0.00000 -0.00002 0.00003 0.00001 1.88415 A49 2.39701 0.00003 0.00099 0.00051 0.00151 2.39851 A50 1.71139 -0.00002 -0.00062 -0.00040 -0.00102 1.71037 A51 2.16434 -0.00001 -0.00030 -0.00007 -0.00037 2.16397 A52 2.00613 -0.00002 -0.00088 -0.00048 -0.00136 2.00476 A53 1.16651 -0.00001 -0.00066 -0.00036 -0.00102 1.16550 A54 2.13259 -0.00003 0.00039 -0.00025 0.00014 2.13273 A55 1.66844 -0.00002 0.00046 0.00020 0.00066 1.66910 A56 1.88248 0.00000 0.00001 0.00002 0.00003 1.88251 A57 2.03511 0.00000 0.00008 -0.00011 -0.00002 2.03510 A58 1.77926 -0.00001 0.00012 -0.00012 0.00000 1.77926 A59 2.09948 0.00000 -0.00005 0.00011 0.00005 2.09954 A60 1.81452 0.00000 -0.00013 0.00010 -0.00003 1.81449 A61 1.80735 0.00001 -0.00004 -0.00001 -0.00005 1.80730 A62 1.87622 0.00001 -0.00004 0.00010 0.00006 1.87628 A63 2.04051 0.00000 0.00013 -0.00007 0.00007 2.04057 A64 1.78538 -0.00001 -0.00012 -0.00005 -0.00018 1.78520 A65 2.09854 -0.00001 -0.00001 -0.00001 -0.00001 2.09853 A66 1.81119 0.00000 0.00001 -0.00004 -0.00004 1.81116 A67 1.80723 0.00001 -0.00001 0.00005 0.00004 1.80727 A68 1.58668 0.00000 0.00008 -0.00004 0.00004 1.58672 D1 -3.10274 0.00000 0.00089 0.00041 0.00130 -3.10144 D2 -1.01182 0.00000 0.00082 0.00027 0.00109 -1.01072 D3 1.08653 0.00000 0.00084 0.00039 0.00124 1.08777 D4 1.12122 0.00001 0.00066 0.00029 0.00094 1.12217 D5 -3.07104 0.00000 0.00058 0.00015 0.00074 -3.07030 D6 -0.97268 0.00000 0.00061 0.00027 0.00088 -0.97180 D7 -1.01857 0.00000 0.00094 0.00045 0.00139 -1.01718 D8 1.07236 0.00000 0.00087 0.00031 0.00118 1.07354 D9 -3.11247 0.00000 0.00089 0.00043 0.00133 -3.11115 D10 1.15141 0.00000 0.00164 0.00017 0.00181 1.15322 D11 -3.03428 0.00000 0.00161 0.00021 0.00182 -3.03247 D12 -0.94408 0.00000 0.00167 0.00025 0.00192 -0.94216 D13 -3.06777 0.00001 0.00183 0.00033 0.00216 -3.06561 D14 -0.97028 0.00001 0.00180 0.00036 0.00216 -0.96811 D15 1.11992 0.00001 0.00187 0.00041 0.00227 1.12219 D16 -0.92652 0.00001 0.00199 0.00026 0.00225 -0.92427 D17 1.17097 0.00001 0.00196 0.00029 0.00226 1.17323 D18 -3.02202 0.00001 0.00203 0.00034 0.00236 -3.01965 D19 -2.98371 0.00001 -0.00077 -0.00020 -0.00097 -2.98468 D20 -0.86748 0.00001 -0.00103 -0.00023 -0.00126 -0.86873 D21 1.21587 0.00000 -0.00125 -0.00011 -0.00136 1.21451 D22 1.22919 0.00000 -0.00108 -0.00027 -0.00134 1.22785 D23 -2.93776 0.00000 -0.00134 -0.00029 -0.00163 -2.93939 D24 -0.85442 0.00000 -0.00156 -0.00017 -0.00173 -0.85615 D25 -0.88099 0.00000 -0.00135 -0.00034 -0.00169 -0.88269 D26 1.23524 0.00000 -0.00162 -0.00037 -0.00198 1.23326 D27 -2.96460 0.00000 -0.00183 -0.00025 -0.00208 -2.96668 D28 0.97841 0.00000 -0.00047 -0.00030 -0.00076 0.97765 D29 -1.01520 0.00000 -0.00024 -0.00029 -0.00054 -1.01573 D30 3.12204 0.00000 -0.00031 -0.00034 -0.00065 3.12139 D31 3.06122 0.00000 -0.00040 -0.00033 -0.00073 3.06049 D32 1.06761 0.00000 -0.00017 -0.00033 -0.00050 1.06711 D33 -1.07833 0.00000 -0.00024 -0.00038 -0.00062 -1.07895 D34 -1.12316 -0.00001 -0.00018 -0.00028 -0.00045 -1.12362 D35 -3.11677 0.00000 0.00005 -0.00028 -0.00023 -3.11700 D36 1.02047 0.00000 -0.00001 -0.00033 -0.00034 1.02013 D37 0.47749 0.00001 -0.00214 -0.00078 -0.00292 0.47457 D38 -1.61655 0.00001 -0.00203 -0.00067 -0.00270 -1.61924 D39 2.56985 0.00001 -0.00195 -0.00076 -0.00272 2.56713 D40 0.05585 0.00000 0.00219 0.00077 0.00296 0.05881 D41 -1.37043 0.00002 0.00227 0.00063 0.00290 -1.36753 D42 -0.20793 0.00001 0.00722 0.00301 0.01023 -0.19770 D43 1.91303 0.00000 0.00709 0.00295 0.01004 1.92306 D44 -2.28001 0.00001 0.00748 0.00288 0.01036 -2.26965 D45 -0.65639 -0.00001 -0.00680 -0.00340 -0.01020 -0.66659 D46 1.22731 0.00000 0.00163 0.00053 0.00215 1.22946 D47 -0.43018 0.00000 0.00112 0.00067 0.00178 -0.42839 D48 -3.08247 0.00000 0.00136 0.00053 0.00189 -3.08058 D49 1.54323 0.00000 0.00085 0.00067 0.00152 1.54476 D50 -0.95590 0.00001 0.00151 0.00060 0.00210 -0.95380 D51 -2.61339 0.00000 0.00100 0.00074 0.00174 -2.61165 D52 1.18154 0.00000 -0.00001 0.00027 0.00026 1.18179 D53 -0.87321 0.00000 0.00029 0.00021 0.00050 -0.87271 D54 -2.97686 0.00000 0.00002 0.00042 0.00043 -2.97643 D55 -3.00039 0.00000 -0.00012 0.00016 0.00004 -3.00035 D56 1.22805 0.00001 0.00018 0.00010 0.00028 1.22833 D57 -0.87560 0.00001 -0.00009 0.00031 0.00022 -0.87539 D58 -0.91244 0.00000 -0.00001 0.00022 0.00021 -0.91224 D59 -2.96719 0.00001 0.00029 0.00016 0.00045 -2.96674 D60 1.21235 0.00001 0.00002 0.00037 0.00038 1.21273 D61 0.72784 -0.00001 -0.00177 -0.00097 -0.00274 0.72511 D62 -2.57429 -0.00002 -0.00133 -0.00072 -0.00204 -2.57634 D63 -3.01979 0.00001 -0.00004 -0.00008 -0.00013 -3.01992 D64 -0.03874 0.00000 0.00039 0.00017 0.00057 -0.03818 D65 -0.08359 0.00000 -0.00155 -0.00074 -0.00229 -0.08588 D66 2.05797 -0.00002 -0.00122 -0.00105 -0.00226 2.05570 D67 -2.09915 0.00002 -0.00075 0.00013 -0.00063 -2.09978 D68 0.04241 0.00000 -0.00042 -0.00018 -0.00061 0.04180 D69 -1.54596 -0.00001 -0.00156 -0.00099 -0.00255 -1.54851 D70 2.65658 -0.00001 -0.00127 -0.00108 -0.00235 2.65423 D71 0.58073 0.00000 -0.00140 -0.00108 -0.00248 0.57824 D72 1.04772 0.00001 -0.00013 -0.00013 -0.00026 1.04746 D73 3.13538 0.00000 -0.00007 -0.00020 -0.00027 3.13510 D74 -1.04985 0.00000 -0.00004 -0.00017 -0.00021 -1.05007 D75 -3.11451 0.00000 -0.00024 0.00006 -0.00019 -3.11469 D76 -1.02685 0.00000 -0.00019 -0.00001 -0.00020 -1.02705 D77 1.07111 0.00000 -0.00016 0.00002 -0.00014 1.07097 D78 -1.06942 0.00000 -0.00027 0.00006 -0.00021 -1.06962 D79 1.01824 -0.00001 -0.00021 -0.00001 -0.00022 1.01802 D80 3.11620 -0.00001 -0.00018 0.00002 -0.00016 3.11604 D81 1.25279 0.00000 0.00120 0.00038 0.00158 1.25437 D82 -0.07099 0.00000 0.00080 0.00028 0.00108 -0.06992 D83 2.35400 0.00000 0.00082 0.00035 0.00117 2.35517 D84 -1.97524 0.00000 0.00089 0.00022 0.00111 -1.97413 D85 -3.02047 0.00001 0.00025 -0.00003 0.00022 -3.02025 D86 -0.59548 0.00001 0.00027 0.00004 0.00032 -0.59516 D87 1.35847 0.00001 0.00034 -0.00009 0.00025 1.35872 D88 0.06183 0.00000 -0.00065 -0.00028 -0.00093 0.06090 D89 -2.36035 0.00001 -0.00074 -0.00031 -0.00105 -2.36141 D90 1.96281 0.00000 -0.00070 -0.00031 -0.00102 1.96179 D91 3.07237 0.00000 -0.00013 0.00001 -0.00012 3.07226 D92 0.65019 0.00000 -0.00022 -0.00003 -0.00024 0.64995 D93 -1.30984 0.00000 -0.00018 -0.00003 -0.00021 -1.31004 D94 -0.25337 0.00000 -0.00043 0.00018 -0.00025 -0.25362 D95 -2.64700 0.00000 -0.00052 0.00021 -0.00031 -2.64731 D96 1.62650 -0.00001 -0.00035 0.00009 -0.00025 1.62624 D97 1.09570 -0.00002 0.00001 -0.00002 -0.00001 1.09568 D98 -2.79381 -0.00002 0.00017 -0.00001 0.00016 -2.79365 D99 -0.78732 -0.00001 0.00016 0.00002 0.00018 -0.78714 D100 -0.05773 0.00000 0.00057 0.00024 0.00080 -0.05692 D101 2.33595 0.00000 0.00073 0.00025 0.00098 2.33693 D102 -1.94074 0.00001 0.00072 0.00027 0.00099 -1.93975 D103 -0.59490 0.00001 -0.00006 0.00031 0.00025 -0.59466 D104 1.35521 0.00002 -0.00015 0.00039 0.00024 1.35546 D105 -2.72314 0.00001 -0.00015 0.00039 0.00023 -2.72291 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005220 0.001800 NO RMS Displacement 0.001180 0.001200 YES Predicted change in Energy=-2.201865D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545562 0.276178 -0.024422 2 6 0 -0.604669 -1.469320 0.419172 3 1 0 0.372987 -1.773183 0.798918 4 1 0 -1.359216 -1.627234 1.192057 5 1 0 -0.856292 -2.061575 -0.462752 6 6 0 -2.175974 0.803089 -0.589316 7 1 0 -2.884493 0.756816 0.239652 8 1 0 -2.122819 1.826757 -0.963971 9 1 0 -2.512618 0.144501 -1.392170 10 6 0 0.621339 0.488965 -1.385203 11 1 0 0.797498 1.548867 -1.569408 12 1 0 1.561010 -0.005303 -1.149421 13 1 0 0.189561 0.035818 -2.280077 14 6 0 -0.076358 1.234916 1.439603 15 1 0 0.871219 0.822055 1.787258 16 1 0 -0.832494 1.010489 2.198964 17 6 0 0.040942 2.744822 1.200349 18 1 0 -0.949039 3.162148 0.992914 19 1 0 0.663259 2.938639 0.324487 20 6 0 0.660319 3.444082 2.408622 21 1 0 1.662082 3.054907 2.610300 22 1 0 0.748344 4.519395 2.231717 23 1 0 0.054491 3.298674 3.308605 24 7 0 3.064973 0.968492 0.776928 25 8 0 3.147289 3.271640 -0.081734 26 8 0 2.552315 -1.122744 1.953580 27 16 0 3.949547 2.075842 0.044868 28 16 0 3.623484 -0.444861 1.254078 29 8 0 5.338250 2.166741 0.446911 30 8 0 4.971475 -0.472650 1.782111 31 9 0 4.030390 1.485876 -1.493966 32 9 0 3.748674 -1.272708 -0.170782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801953 0.000000 3 H 2.391966 1.091949 0.000000 4 H 2.401007 1.091617 1.782242 0.000000 5 H 2.398703 1.091728 1.784967 1.783249 0.000000 6 C 1.804158 2.941069 3.880925 3.121994 3.156562 7 H 2.402363 3.191474 4.162313 2.986175 3.542641 8 H 2.403079 3.883553 4.721906 4.142655 4.120005 9 H 2.399455 3.086365 4.099402 3.338803 2.911015 10 C 1.805176 2.931509 3.154264 3.878552 3.088618 11 H 2.410503 3.876851 4.101853 4.729135 4.122500 12 H 2.404682 3.048605 2.886663 4.079326 3.247017 13 H 2.384567 3.190954 3.575800 4.149719 2.965728 14 C 1.811822 2.938244 3.108222 3.146252 3.885113 15 H 2.363775 3.049639 2.821402 3.365727 4.045016 16 H 2.359023 3.060885 3.340979 2.872086 4.064834 17 C 2.817490 4.334287 4.547941 4.590793 5.164531 18 H 3.086517 4.679558 5.113010 4.811037 5.423546 19 H 2.944771 4.587669 4.744534 5.068557 5.284971 20 C 4.172465 5.449736 5.467500 5.592566 6.391960 21 H 4.420044 5.514329 5.315385 5.749965 6.477981 22 H 4.976872 6.401615 6.464546 6.580559 7.290007 23 H 4.539230 5.614007 5.667777 5.544629 6.617018 24 N 3.762635 4.420089 3.842402 5.146219 5.108271 25 O 4.755336 6.066696 5.824306 6.777175 6.679597 26 O 3.932724 3.527190 2.550644 4.016778 4.282366 27 S 4.842478 5.783525 5.308048 6.573567 6.361760 28 S 4.419887 4.429883 3.540811 5.121441 5.062575 29 O 6.198034 6.967065 6.348287 7.733405 7.555031 30 O 5.853375 5.826177 4.878950 6.462112 6.444142 31 F 4.956032 5.820400 5.408824 6.778940 6.125967 32 F 4.567376 4.397533 3.547683 5.298449 4.681160 6 7 8 9 10 6 C 0.000000 7 H 1.091479 0.000000 8 H 1.091369 1.781467 0.000000 9 H 1.091624 1.782151 1.779124 0.000000 10 C 2.925247 3.873339 3.081806 3.152839 0.000000 11 H 3.218432 4.178170 2.995335 3.600074 1.090117 12 H 3.864229 4.719411 4.118426 4.083603 1.087601 13 H 3.007181 4.039638 3.207289 2.846395 1.092050 14 C 2.951503 3.090968 3.211766 3.891440 3.003789 15 H 3.864433 4.062599 4.188430 4.692354 3.199671 16 H 3.102008 2.848500 3.512177 4.058201 3.902803 17 C 3.447889 3.665143 3.195150 4.472526 3.480062 18 H 3.094185 3.177893 2.643942 4.152060 3.907357 19 H 3.668358 4.165824 3.264757 4.565119 2.987591 20 C 4.899697 4.948890 4.662186 5.949856 4.809090 21 H 5.480776 5.618944 5.348761 6.474438 4.861199 22 H 5.506433 5.596681 5.070139 6.550278 5.416883 23 H 5.137772 4.951478 5.016186 6.215797 5.499783 24 N 5.418626 5.977426 5.539001 6.040983 3.297894 25 O 5.889696 6.542936 5.535347 6.597787 3.977780 26 O 5.703672 6.002431 6.250483 6.201089 4.180161 27 S 6.288410 6.962893 6.160636 6.895994 3.954776 28 S 6.212021 6.695286 6.565058 6.708333 4.104962 29 O 7.706938 8.345319 7.600904 8.313111 5.331119 30 O 7.637880 8.099815 7.947154 8.152827 5.466285 31 F 6.309005 7.166070 6.185392 6.679866 3.553490 32 F 6.291706 6.948836 6.686573 6.534833 3.789266 11 12 13 14 15 11 H 0.000000 12 H 1.781792 0.000000 13 H 1.778751 1.777905 0.000000 14 C 3.149021 3.304869 3.917214 0.000000 15 H 3.435243 3.128005 4.198338 1.090513 0.000000 16 H 4.140936 4.239384 4.696423 1.094869 1.762852 17 C 3.110344 3.923673 4.412953 1.533238 2.175053 18 H 3.495506 4.574132 4.667207 2.162250 3.069259 19 H 2.352939 3.412499 3.928678 2.166377 2.581254 20 C 4.408558 5.036781 5.815649 2.522322 2.702887 21 H 4.526105 4.848773 5.932875 2.775802 2.507687 22 H 4.824418 5.706612 6.385217 3.477843 3.725986 23 H 5.235351 5.749770 6.472854 2.787362 3.019136 24 N 3.314147 2.630780 4.299204 3.221503 2.419663 25 O 3.271489 3.794020 4.904224 4.105437 3.830678 26 O 4.756925 3.443832 4.984850 3.568285 2.576042 27 S 3.580363 3.385646 4.868733 4.342851 3.752867 28 S 4.464663 3.197471 4.951074 4.067542 3.076414 29 O 5.006570 4.640431 6.203733 5.583164 4.853770 30 O 5.722001 4.521457 6.294968 5.339823 4.299813 31 F 3.234385 2.905196 4.180024 5.053136 4.602983 32 F 4.315886 2.711074 4.339199 4.848957 4.062229 16 17 18 19 20 16 H 0.000000 17 C 2.183583 0.000000 18 H 2.469367 1.094190 0.000000 19 H 3.077126 1.091777 1.759618 0.000000 20 C 2.862659 1.527258 2.161885 2.144552 0.000000 21 H 3.251423 2.170763 3.073336 2.497221 1.093462 22 H 3.848707 2.171002 2.501573 2.478621 1.093318 23 H 2.693294 2.179835 2.527476 3.066788 1.094596 24 N 4.149000 3.532619 4.579418 3.139173 3.817503 25 O 5.114006 3.401568 4.236362 2.538958 3.523724 26 O 4.008470 4.672518 5.616285 4.766268 4.964132 27 S 5.351918 4.130359 5.106368 3.409149 4.275329 28 S 4.781903 4.797038 5.829810 4.590767 5.023663 29 O 6.518029 5.381759 6.388972 4.739869 5.230961 30 O 6.004959 5.916142 6.991929 5.685269 5.858274 31 F 6.124652 4.975939 5.812845 4.093270 5.515627 32 F 5.640549 5.636296 6.564346 5.244094 6.199949 21 22 23 24 25 21 H 0.000000 22 H 1.767192 0.000000 23 H 1.769576 1.769543 0.000000 24 N 3.111669 4.482421 4.571885 0.000000 25 O 3.082185 3.558635 4.589175 2.459383 0.000000 26 O 4.321639 5.930043 5.255868 2.453691 4.879253 27 S 3.573865 4.582681 5.226735 1.595183 1.445537 28 S 4.234951 5.819454 5.565325 1.592851 3.977880 29 O 4.356984 5.457816 6.114628 2.590850 2.510095 30 O 4.907305 6.554197 6.381990 2.592689 4.563034 31 F 4.991567 5.818486 6.492973 2.521245 2.441970 32 F 5.551265 6.951435 6.830128 2.527564 4.584833 26 27 28 29 30 26 O 0.000000 27 S 3.978240 0.000000 28 S 1.447837 2.814685 0.000000 29 O 4.566421 1.448585 3.226826 0.000000 30 O 2.510849 3.249179 1.447989 2.980548 0.000000 31 F 4.568937 1.650032 3.383056 2.437434 3.931177 32 F 2.442679 3.361494 1.652644 3.839025 2.439084 31 32 31 F 0.000000 32 F 3.072453 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.629518 -0.454951 -0.367932 2 6 0 -2.737711 -2.199801 0.068904 3 1 0 -1.756145 -2.545188 0.399942 4 1 0 -3.460431 -2.332921 0.876112 5 1 0 -3.054592 -2.775243 -0.803061 6 6 0 -4.262391 0.140705 -0.851570 7 1 0 -4.932012 0.116896 0.010037 8 1 0 -4.185925 1.164068 -1.223012 9 1 0 -4.663041 -0.498178 -1.640841 10 6 0 -1.520967 -0.279306 -1.781765 11 1 0 -1.311228 0.773991 -1.968663 12 1 0 -0.591818 -0.812399 -1.593700 13 1 0 -2.012668 -0.708460 -2.657339 14 6 0 -2.053068 0.473836 1.076976 15 1 0 -1.107435 0.020971 1.376830 16 1 0 -2.780694 0.274418 1.870406 17 6 0 -1.886572 1.979510 0.840241 18 1 0 -2.867684 2.437534 0.682494 19 1 0 -1.299272 2.154520 -0.063323 20 6 0 -1.182838 2.644849 2.021172 21 1 0 -0.189106 2.214523 2.172754 22 1 0 -1.060094 3.717016 1.845855 23 1 0 -1.750585 2.517377 2.948294 24 7 0 1.039955 0.086790 0.263658 25 8 0 1.174043 2.390853 -0.585977 26 8 0 0.500000 -1.990597 1.452570 27 16 0 1.932615 1.163076 -0.504049 28 16 0 1.563148 -1.351113 0.706241 29 8 0 3.341384 1.195538 -0.168319 30 8 0 2.932492 -1.436509 1.169143 31 9 0 1.916436 0.581304 -2.048032 32 9 0 1.587068 -2.173153 -0.727255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015031 0.2830485 0.2390583 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.6932917517 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.6221620808 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.6458149868 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000133 -0.000061 0.000286 Ang= -0.04 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2434. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1958 1885. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2434. Iteration 1 A^-1*A deviation from orthogonality is 6.42D-13 for 2301 2299. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405703 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000052645 -0.000001490 0.000001504 2 6 0.000005377 -0.000012774 -0.000010574 3 1 -0.000029082 0.000034978 -0.000024225 4 1 0.000002888 0.000015281 0.000008997 5 1 -0.000013491 0.000005812 0.000009621 6 6 0.000000771 0.000022136 -0.000008149 7 1 -0.000005039 0.000013795 0.000003426 8 1 -0.000006868 0.000003225 0.000004308 9 1 -0.000009508 0.000004313 0.000005905 10 6 -0.000017340 -0.000046443 0.000009353 11 1 -0.000013968 -0.000015273 -0.000002555 12 1 0.000031331 0.000043826 0.000031461 13 1 -0.000004472 0.000018835 -0.000015095 14 6 -0.000000948 0.000013587 -0.000020817 15 1 -0.000010015 -0.000017344 0.000037386 16 1 0.000005779 0.000002801 0.000002024 17 6 0.000016551 -0.000008631 -0.000027570 18 1 0.000005602 0.000010475 0.000008847 19 1 0.000011402 -0.000000593 0.000006567 20 6 0.000008916 0.000001027 0.000016530 21 1 0.000006172 0.000003171 -0.000007464 22 1 0.000015035 -0.000003350 -0.000004173 23 1 0.000011821 0.000006126 0.000000616 24 7 -0.000061845 -0.000012453 -0.000010646 25 8 -0.000017058 0.000052089 0.000000790 26 8 0.000031386 -0.000050996 0.000030627 27 16 0.000062719 -0.000017210 -0.000024297 28 16 -0.000006509 -0.000006535 0.000011080 29 8 0.000011116 -0.000009352 -0.000007118 30 8 -0.000031773 0.000001614 0.000005717 31 9 -0.000013007 -0.000011838 0.000001593 32 9 -0.000038585 -0.000038808 -0.000033670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062719 RMS 0.000020941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060176 RMS 0.000010393 Search for a local minimum. Step number 34 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.58D-06 DEPred=-2.20D-07 R= 7.20D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 9.2762D-01 7.6418D-02 Trust test= 7.20D+00 RLast= 2.55D-02 DXMaxT set to 5.52D-01 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00084 0.00148 0.00192 0.00338 Eigenvalues --- 0.00386 0.00464 0.00588 0.00858 0.01190 Eigenvalues --- 0.01383 0.01928 0.01991 0.02406 0.02747 Eigenvalues --- 0.03561 0.03833 0.04043 0.04476 0.04534 Eigenvalues --- 0.04791 0.04961 0.05266 0.05468 0.05498 Eigenvalues --- 0.05593 0.05633 0.06106 0.06145 0.06208 Eigenvalues --- 0.06630 0.06763 0.07017 0.07483 0.08311 Eigenvalues --- 0.08768 0.08861 0.09710 0.10802 0.10886 Eigenvalues --- 0.11303 0.11484 0.12362 0.12839 0.13698 Eigenvalues --- 0.14127 0.14438 0.15485 0.15769 0.15862 Eigenvalues --- 0.16002 0.16060 0.16080 0.16215 0.16536 Eigenvalues --- 0.17772 0.18460 0.19096 0.21382 0.22832 Eigenvalues --- 0.24832 0.25047 0.25126 0.26328 0.29438 Eigenvalues --- 0.29771 0.29984 0.32614 0.33653 0.34082 Eigenvalues --- 0.34273 0.34372 0.34533 0.34623 0.34650 Eigenvalues --- 0.34675 0.34697 0.34702 0.34722 0.34755 Eigenvalues --- 0.34997 0.35871 0.37814 0.40818 0.44840 Eigenvalues --- 0.52001 0.81208 0.94201 0.99299 1.01119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.96064013D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.16350 -1.49090 -0.08504 0.55911 -0.14667 Iteration 1 RMS(Cart)= 0.00096395 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40520 -0.00001 -0.00006 0.00000 -0.00006 3.40514 R2 3.40936 0.00002 -0.00011 0.00005 -0.00006 3.40930 R3 3.41129 -0.00002 -0.00001 -0.00003 -0.00004 3.41125 R4 3.42385 0.00000 -0.00001 0.00004 0.00003 3.42387 R5 2.06348 -0.00003 -0.00003 -0.00001 -0.00004 2.06345 R6 2.06286 0.00000 0.00001 -0.00001 0.00000 2.06286 R7 2.06307 -0.00001 -0.00002 0.00000 -0.00003 2.06304 R8 4.82002 0.00000 0.00143 -0.00137 0.00007 4.82008 R9 2.06260 0.00000 0.00002 0.00000 0.00002 2.06261 R10 2.06239 -0.00001 0.00001 -0.00001 -0.00001 2.06238 R11 2.06287 0.00000 0.00002 0.00000 0.00002 2.06289 R12 2.06002 -0.00002 0.00002 -0.00003 -0.00001 2.06002 R13 2.05527 -0.00001 0.00001 -0.00001 0.00000 2.05527 R14 2.06368 0.00001 0.00000 0.00000 0.00000 2.06368 R15 5.12319 -0.00003 -0.00165 -0.00081 -0.00246 5.12072 R16 2.06077 -0.00001 0.00004 -0.00001 0.00004 2.06081 R17 2.06900 0.00000 0.00001 0.00000 0.00001 2.06901 R18 2.89740 0.00001 -0.00015 0.00007 -0.00008 2.89732 R19 4.57250 -0.00002 0.00038 -0.00014 0.00024 4.57274 R20 4.86801 0.00001 -0.00136 0.00025 -0.00111 4.86690 R21 2.06772 0.00000 0.00003 -0.00001 0.00002 2.06774 R22 2.06316 -0.00001 -0.00003 0.00001 -0.00002 2.06314 R23 2.88610 0.00001 -0.00001 0.00003 0.00002 2.88612 R24 4.79794 -0.00001 -0.00135 -0.00019 -0.00154 4.79640 R25 2.06634 0.00000 0.00002 -0.00001 0.00001 2.06635 R26 2.06607 0.00000 0.00001 -0.00001 0.00000 2.06607 R27 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 R28 3.01446 0.00006 0.00014 0.00008 0.00022 3.01468 R29 3.01005 0.00003 0.00024 0.00000 0.00024 3.01029 R30 2.73167 0.00005 -0.00004 0.00002 -0.00002 2.73165 R31 2.73602 0.00000 0.00003 -0.00001 0.00002 2.73603 R32 2.73743 0.00001 0.00001 -0.00002 0.00000 2.73743 R33 3.11811 0.00000 0.00015 -0.00004 0.00011 3.11822 R34 2.73630 -0.00002 -0.00001 -0.00003 -0.00003 2.73627 R35 3.12304 0.00002 0.00016 0.00004 0.00020 3.12325 A1 1.90746 0.00000 0.00012 -0.00001 0.00011 1.90757 A2 1.89754 0.00000 0.00020 -0.00008 0.00012 1.89766 A3 1.89880 0.00000 -0.00048 0.00001 -0.00047 1.89833 A4 1.88990 0.00000 0.00008 0.00004 0.00012 1.89002 A5 1.90974 0.00000 0.00016 -0.00001 0.00015 1.90989 A6 1.95988 0.00001 -0.00007 0.00005 -0.00002 1.95986 A7 1.90266 0.00000 -0.00034 -0.00010 -0.00044 1.90222 A8 1.91463 0.00000 -0.00007 0.00000 -0.00007 1.91456 A9 1.91154 0.00000 0.00029 0.00002 0.00031 1.91185 A10 1.90963 -0.00001 -0.00001 -0.00003 -0.00004 1.90959 A11 1.91381 0.00000 0.00010 0.00005 0.00015 1.91396 A12 1.91151 0.00000 0.00002 0.00006 0.00008 1.91160 A13 2.58956 0.00001 0.00052 0.00043 0.00095 2.59052 A14 1.91393 0.00000 0.00000 -0.00005 -0.00005 1.91388 A15 1.91496 0.00001 0.00013 0.00003 0.00016 1.91512 A16 1.91004 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0.00000 0.00040 -0.00022 0.00017 0.05899 D41 -1.36753 0.00001 0.00053 -0.00030 0.00023 -1.36730 D42 -0.19770 0.00001 0.00598 0.00223 0.00821 -0.18949 D43 1.92306 0.00000 0.00580 0.00220 0.00800 1.93107 D44 -2.26965 -0.00001 0.00594 0.00210 0.00803 -2.26161 D45 -0.66659 -0.00001 -0.00624 -0.00229 -0.00853 -0.67512 D46 1.22946 0.00000 0.00118 0.00003 0.00120 1.23066 D47 -0.42839 0.00000 0.00140 0.00028 0.00168 -0.42671 D48 -3.08058 0.00000 0.00097 -0.00001 0.00096 -3.07962 D49 1.54476 0.00000 0.00119 0.00024 0.00144 1.54619 D50 -0.95380 0.00000 0.00110 -0.00006 0.00104 -0.95276 D51 -2.61165 0.00000 0.00132 0.00019 0.00152 -2.61014 D52 1.18179 0.00001 0.00011 -0.00022 -0.00011 1.18168 D53 -0.87271 0.00000 0.00022 -0.00034 -0.00012 -0.87284 D54 -2.97643 0.00000 0.00027 -0.00034 -0.00007 -2.97650 D55 -3.00035 0.00001 0.00004 -0.00017 -0.00013 -3.00048 D56 1.22833 0.00000 0.00015 -0.00029 -0.00014 1.22819 D57 -0.87539 0.00001 0.00020 -0.00029 -0.00009 -0.87547 D58 -0.91224 0.00000 0.00014 -0.00024 -0.00009 -0.91233 D59 -2.96674 0.00000 0.00025 -0.00036 -0.00010 -2.96685 D60 1.21273 0.00000 0.00030 -0.00036 -0.00005 1.21267 D61 0.72511 0.00000 -0.00158 -0.00037 -0.00194 0.72316 D62 -2.57634 0.00000 -0.00157 0.00037 -0.00120 -2.57754 D63 -3.01992 0.00000 0.00025 -0.00053 -0.00028 -3.02020 D64 -0.03818 0.00000 0.00026 0.00020 0.00046 -0.03771 D65 -0.08588 0.00000 -0.00142 -0.00011 -0.00153 -0.08741 D66 2.05570 -0.00001 -0.00201 -0.00039 -0.00239 2.05331 D67 -2.09978 0.00002 0.00031 0.00006 0.00036 -2.09942 D68 0.04180 0.00000 -0.00028 -0.00022 -0.00050 0.04130 D69 -1.54851 -0.00001 -0.00167 0.00023 -0.00145 -1.54996 D70 2.65423 -0.00001 -0.00159 0.00014 -0.00145 2.65278 D71 0.57824 0.00000 -0.00164 0.00022 -0.00142 0.57683 D72 1.04746 0.00001 -0.00009 0.00020 0.00011 1.04757 D73 3.13510 0.00000 -0.00019 0.00016 -0.00003 3.13508 D74 -1.05007 0.00000 -0.00013 0.00018 0.00005 -1.05001 D75 -3.11469 0.00001 0.00004 0.00009 0.00013 -3.11457 D76 -1.02705 0.00000 -0.00007 0.00005 -0.00001 -1.02706 D77 1.07097 0.00000 -0.00001 0.00007 0.00007 1.07103 D78 -1.06962 0.00000 0.00002 0.00005 0.00007 -1.06956 D79 1.01802 -0.00001 -0.00009 0.00001 -0.00007 1.01795 D80 3.11604 -0.00001 -0.00003 0.00003 0.00001 3.11604 D81 1.25437 0.00000 0.00079 0.00080 0.00159 1.25596 D82 -0.06992 0.00000 0.00046 0.00133 0.00179 -0.06813 D83 2.35517 0.00000 0.00060 0.00129 0.00189 2.35706 D84 -1.97413 0.00001 0.00050 0.00134 0.00184 -1.97229 D85 -3.02025 0.00001 0.00040 0.00044 0.00084 -3.01941 D86 -0.59516 0.00001 0.00055 0.00040 0.00095 -0.59422 D87 1.35872 0.00001 0.00045 0.00045 0.00089 1.35962 D88 0.06090 0.00000 -0.00042 -0.00032 -0.00074 0.06016 D89 -2.36141 0.00001 -0.00050 -0.00029 -0.00079 -2.36219 D90 1.96179 0.00000 -0.00051 -0.00033 -0.00084 1.96095 D91 3.07226 0.00000 -0.00022 0.00029 0.00007 3.07233 D92 0.64995 0.00001 -0.00030 0.00033 0.00002 0.64997 D93 -1.31004 0.00000 -0.00032 0.00029 -0.00003 -1.31007 D94 -0.25362 0.00000 0.00018 -0.00120 -0.00102 -0.25464 D95 -2.64731 -0.00001 0.00006 -0.00123 -0.00117 -2.64848 D96 1.62624 -0.00001 0.00012 -0.00117 -0.00106 1.62519 D97 1.09568 -0.00001 -0.00046 0.00032 -0.00014 1.09554 D98 -2.79365 -0.00002 -0.00031 0.00028 -0.00003 -2.79368 D99 -0.78714 -0.00002 -0.00029 0.00023 -0.00006 -0.78720 D100 -0.05692 0.00000 0.00036 0.00031 0.00067 -0.05625 D101 2.33693 -0.00001 0.00052 0.00026 0.00078 2.33771 D102 -1.93975 0.00000 0.00054 0.00021 0.00075 -1.93900 D103 -0.59466 0.00000 0.00059 0.00018 0.00078 -0.59388 D104 1.35546 0.00002 0.00076 0.00021 0.00097 1.35642 D105 -2.72291 0.00001 0.00063 0.00017 0.00081 -2.72211 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004710 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-1.538051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545636 0.276228 -0.024823 2 6 0 -0.604488 -1.469137 0.419204 3 1 0 0.373208 -1.772184 0.799443 4 1 0 -1.359139 -1.626916 1.192014 5 1 0 -0.855597 -2.061961 -0.462466 6 6 0 -2.176003 0.802911 -0.589952 7 1 0 -2.884171 0.758384 0.239422 8 1 0 -2.122690 1.825884 -0.966463 9 1 0 -2.513350 0.142961 -1.391407 10 6 0 0.621595 0.489132 -1.385272 11 1 0 0.797094 1.549090 -1.569756 12 1 0 1.561501 -0.004381 -1.148838 13 1 0 0.190502 0.035404 -2.280183 14 6 0 -0.076664 1.234707 1.439463 15 1 0 0.870409 0.821047 1.787600 16 1 0 -0.833388 1.010622 2.198346 17 6 0 0.041736 2.744530 1.200501 18 1 0 -0.947862 3.162481 0.992447 19 1 0 0.664765 2.938148 0.325114 20 6 0 0.660774 3.443295 2.409245 21 1 0 1.662212 3.053519 2.611399 22 1 0 0.749587 4.518565 2.232472 23 1 0 0.054383 3.298184 3.308896 24 7 0 3.064168 0.969253 0.777235 25 8 0 3.147731 3.272535 -0.081379 26 8 0 2.552387 -1.122144 1.954686 27 16 0 3.949049 2.076037 0.044439 28 16 0 3.623002 -0.444077 1.254493 29 8 0 5.338227 2.165742 0.445105 30 8 0 4.971236 -0.471653 1.781865 31 9 0 4.027942 1.486130 -1.494582 32 9 0 3.747393 -1.272207 -0.170398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801921 0.000000 3 H 2.391585 1.091929 0.000000 4 H 2.400924 1.091618 1.782202 0.000000 5 H 2.398903 1.091714 1.785034 1.783290 0.000000 6 C 1.804124 2.941131 3.880722 3.121975 3.157090 7 H 2.402300 3.192354 4.162682 2.987108 3.544306 8 H 2.403169 3.883577 4.721655 4.142930 4.120058 9 H 2.399419 3.085600 4.098759 3.337474 2.910800 10 C 1.805153 2.931591 3.154080 3.878579 3.088971 11 H 2.410378 3.876866 4.101664 4.729031 4.122762 12 H 2.404616 3.048897 2.886688 4.079504 3.247631 13 H 2.384648 3.190978 3.575591 4.149801 2.966033 14 C 1.811836 2.937737 3.106993 3.145610 3.884854 15 H 2.363660 3.048404 2.819310 3.364243 4.043961 16 H 2.358944 3.060546 3.340182 2.871538 4.064625 17 C 2.817612 4.333938 4.546584 4.590432 5.164593 18 H 3.086597 4.679572 5.112083 4.811164 5.424028 19 H 2.945054 4.587375 4.743123 5.068285 5.285155 20 C 4.172581 5.449141 5.465838 5.591847 6.391710 21 H 4.420137 5.513444 5.313391 5.748887 6.477357 22 H 4.976988 6.401096 6.462875 6.579986 7.289899 23 H 4.539375 5.613535 5.666360 5.543992 6.616826 24 N 3.762215 4.419611 3.841514 5.145657 5.107805 25 O 4.756260 6.067386 5.824346 6.777760 6.680472 26 O 3.933402 3.527601 2.550679 4.017027 4.282550 27 S 4.842139 5.783027 5.307115 6.573101 6.361179 28 S 4.419619 4.429461 3.540070 5.121010 5.061950 29 O 6.197656 6.966267 6.346986 7.732842 7.553848 30 O 5.853147 5.825849 4.878360 6.461905 6.443453 31 F 4.953955 5.818555 5.407055 6.777131 6.123983 32 F 4.566064 4.396053 3.546222 5.297043 4.679373 6 7 8 9 10 6 C 0.000000 7 H 1.091488 0.000000 8 H 1.091365 1.781451 0.000000 9 H 1.091635 1.782093 1.779163 0.000000 10 C 2.925329 3.873309 3.081138 3.154006 0.000000 11 H 3.218091 4.177327 2.994281 3.601118 1.090113 12 H 3.864325 4.719436 4.117814 4.084723 1.087602 13 H 3.007706 4.040387 3.206640 2.848211 1.092051 14 C 2.951643 3.090158 3.213129 3.891423 3.003761 15 H 3.864416 4.061731 4.189655 4.692090 3.199874 16 H 3.101671 2.847230 3.513256 4.057269 3.902723 17 C 3.448764 3.664612 3.197559 4.473769 3.479839 18 H 3.095140 3.177424 2.646515 4.153434 3.906858 19 H 3.669679 4.165772 3.267294 4.567267 2.987468 20 C 4.900421 4.948082 4.664666 5.950818 4.809052 21 H 5.481404 5.618142 5.351044 6.475271 4.861312 22 H 5.507381 5.596017 5.072839 6.551730 5.416714 23 H 5.138290 4.950490 5.018567 6.216232 5.499793 24 N 5.418142 5.976324 5.538754 6.041066 3.297441 25 O 5.890656 6.542760 5.536561 6.599867 3.978547 26 O 5.704270 6.002890 6.251427 6.201494 4.180848 27 S 6.288050 6.961834 6.160400 6.896452 3.954023 28 S 6.211716 6.694743 6.564933 6.708220 4.104593 29 O 7.706640 8.344507 7.600876 8.313344 5.329908 30 O 7.637608 8.099355 7.947061 8.152696 5.465643 31 F 6.306670 7.163358 6.182606 6.678567 3.550937 32 F 6.290371 6.947582 6.685041 6.533795 3.787987 11 12 13 14 15 11 H 0.000000 12 H 1.781786 0.000000 13 H 1.778738 1.777966 0.000000 14 C 3.149236 3.304274 3.917330 0.000000 15 H 3.436169 3.127556 4.198376 1.090533 0.000000 16 H 4.140895 4.239029 4.696448 1.094874 1.762832 17 C 3.110299 3.922447 4.413236 1.533195 2.175126 18 H 3.494679 4.572856 4.667397 2.162203 3.069315 19 H 2.353194 3.411033 3.929176 2.166379 2.581331 20 C 4.408973 5.035647 5.815980 2.522331 2.703068 21 H 4.527007 4.847709 5.933172 2.775824 2.507894 22 H 4.824621 5.705217 6.385559 3.477826 3.726144 23 H 5.235665 5.748890 6.473181 2.787452 3.019346 24 N 3.314242 2.629778 4.298585 3.220844 2.419789 25 O 3.272769 3.793912 4.904993 4.106388 3.832632 26 O 4.757965 3.444287 4.985232 3.568209 2.575453 27 S 3.580240 3.384145 4.867723 4.342844 3.753883 28 S 4.464845 3.196736 4.950342 4.066947 3.075956 29 O 5.006177 4.638292 6.201984 5.583602 4.855089 30 O 5.721908 4.520361 6.293867 5.339495 4.299754 31 F 3.232335 2.902497 4.177047 5.051695 4.602724 32 F 4.315343 2.709770 4.337339 4.847647 4.061096 16 17 18 19 20 16 H 0.000000 17 C 2.183569 0.000000 18 H 2.469371 1.094199 0.000000 19 H 3.077144 1.091767 1.759609 0.000000 20 C 2.862673 1.527267 2.161917 2.144480 0.000000 21 H 3.251471 2.170726 3.073331 2.497060 1.093467 22 H 3.848719 2.170995 2.501591 2.478493 1.093316 23 H 2.693399 2.179914 2.527617 3.066781 1.094595 24 N 4.148760 3.530702 4.577439 3.136573 3.815841 25 O 5.114949 3.401354 4.235457 2.538143 3.523822 26 O 4.008932 4.671545 5.615662 4.764933 4.962666 27 S 5.352208 4.129221 5.104784 3.407130 4.274863 28 S 4.781885 4.795372 5.828269 4.588502 5.021942 29 O 6.518971 5.381304 6.388112 4.738381 5.231496 30 O 6.005353 5.914541 6.990410 5.682830 5.856663 31 F 6.123427 4.973619 5.809827 4.090307 5.514362 32 F 5.639665 5.634309 6.562323 5.241680 6.198204 21 22 23 24 25 21 H 0.000000 22 H 1.767152 0.000000 23 H 1.769598 1.769555 0.000000 24 N 3.110273 4.480247 4.570780 0.000000 25 O 3.083146 3.557751 4.589491 2.459534 0.000000 26 O 4.319705 5.928309 5.254828 2.454027 4.879877 27 S 3.574126 4.581484 5.226734 1.595298 1.445527 28 S 4.233092 5.817282 5.564183 1.592975 3.977893 29 O 4.358217 5.457661 6.115777 2.590993 2.510069 30 O 4.905569 6.551919 6.381140 2.592760 4.562433 31 F 4.991239 5.816718 6.492004 2.521345 2.441958 32 F 5.549620 6.949364 6.828784 2.527637 4.584997 26 27 28 29 30 26 O 0.000000 27 S 3.978450 0.000000 28 S 1.447847 2.814517 0.000000 29 O 4.566173 1.448584 3.226183 0.000000 30 O 2.510744 3.248729 1.447971 2.979507 0.000000 31 F 4.569224 1.650091 3.383354 2.437439 3.931645 32 F 2.442650 3.361184 1.652751 3.837850 2.439265 31 32 31 F 0.000000 32 F 3.072555 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.629489 -0.454331 -0.368215 2 6 0 -2.737817 -2.199152 0.068573 3 1 0 -1.756219 -2.544071 0.399943 4 1 0 -3.460616 -2.332169 0.875727 5 1 0 -3.054404 -2.774866 -0.803301 6 6 0 -4.262218 0.141647 -0.851815 7 1 0 -4.931344 0.119502 0.010232 8 1 0 -4.185475 1.164405 -1.224850 9 1 0 -4.663778 -0.498261 -1.639809 10 6 0 -1.520642 -0.278483 -1.781763 11 1 0 -1.311317 0.774897 -1.968635 12 1 0 -0.591320 -0.811124 -1.593265 13 1 0 -2.011856 -0.707881 -2.657492 14 6 0 -2.052928 0.473664 1.077175 15 1 0 -1.107902 0.019693 1.377340 16 1 0 -2.781145 0.274585 1.870154 17 6 0 -1.884955 1.979230 0.841077 18 1 0 -2.865583 2.438162 0.682890 19 1 0 -1.296949 2.154105 -0.062041 20 6 0 -1.181303 2.643583 2.022624 21 1 0 -0.187997 2.212371 2.174505 22 1 0 -1.057507 3.715689 1.847684 23 1 0 -1.749584 2.516326 2.949448 24 7 0 1.039500 0.087033 0.264010 25 8 0 1.175371 2.391376 -0.585019 26 8 0 0.500005 -1.990741 1.453148 27 16 0 1.932631 1.162727 -0.504220 28 16 0 1.562685 -1.351114 0.706255 29 8 0 3.341791 1.193536 -0.169986 30 8 0 2.932259 -1.436779 1.168367 31 9 0 1.914241 0.581519 -2.048455 32 9 0 1.585484 -2.173020 -0.727460 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015375 0.2830897 0.2391316 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.7857241338 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.7145849401 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.7382355457 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000069 0.000115 Ang= -0.02 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 386. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 2017 805. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 806. Iteration 1 A^-1*A deviation from orthogonality is 6.11D-13 for 2301 2299. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405779 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000054519 0.000004525 0.000014093 2 6 0.000004436 0.000001879 -0.000003913 3 1 -0.000023073 0.000000272 -0.000021041 4 1 -0.000000326 0.000010151 0.000006020 5 1 -0.000009839 0.000007174 0.000005144 6 6 -0.000016900 0.000020393 -0.000009424 7 1 -0.000001870 0.000009202 0.000002901 8 1 -0.000003156 0.000005860 0.000008414 9 1 -0.000004667 0.000010724 0.000002109 10 6 -0.000019937 -0.000047037 0.000013289 11 1 -0.000005333 -0.000008200 -0.000004165 12 1 0.000018557 0.000041758 0.000016261 13 1 -0.000006978 0.000015921 -0.000011007 14 6 -0.000003469 -0.000002087 -0.000027556 15 1 -0.000018838 0.000004637 0.000038498 16 1 0.000006528 0.000006815 0.000002957 17 6 0.000010817 0.000007224 -0.000022689 18 1 0.000006372 0.000010294 0.000009685 19 1 0.000007836 -0.000009840 0.000001435 20 6 0.000015790 0.000000703 0.000012683 21 1 0.000005648 0.000002427 -0.000004934 22 1 0.000013109 -0.000001938 -0.000003259 23 1 0.000010584 0.000004560 -0.000002519 24 7 -0.000003886 -0.000035903 0.000004914 25 8 -0.000036159 0.000049455 0.000004274 26 8 0.000022992 -0.000003953 0.000013863 27 16 0.000058760 -0.000030321 -0.000040862 28 16 -0.000027282 -0.000026453 -0.000019657 29 8 0.000001721 -0.000014582 -0.000001049 30 8 -0.000021993 0.000002817 -0.000002029 31 9 -0.000011233 -0.000009597 0.000019881 32 9 -0.000022729 -0.000026879 -0.000002316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058760 RMS 0.000018323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059282 RMS 0.000007909 Search for a local minimum. Step number 35 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -7.58D-07 DEPred=-1.54D-07 R= 4.93D+00 Trust test= 4.93D+00 RLast= 1.98D-02 DXMaxT set to 5.52D-01 ITU= 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00090 0.00133 0.00189 0.00348 Eigenvalues --- 0.00388 0.00467 0.00572 0.00864 0.01097 Eigenvalues --- 0.01425 0.01500 0.02051 0.02387 0.02720 Eigenvalues --- 0.03554 0.03923 0.04032 0.04487 0.04697 Eigenvalues --- 0.04774 0.04975 0.05260 0.05457 0.05497 Eigenvalues --- 0.05537 0.05632 0.06087 0.06132 0.06284 Eigenvalues --- 0.06589 0.06709 0.07062 0.07465 0.08350 Eigenvalues --- 0.08643 0.08849 0.09701 0.10811 0.10876 Eigenvalues --- 0.11423 0.11487 0.12400 0.12655 0.13710 Eigenvalues --- 0.14087 0.14447 0.15393 0.15754 0.15865 Eigenvalues --- 0.15993 0.16057 0.16078 0.16175 0.16546 Eigenvalues --- 0.17786 0.18489 0.19026 0.21449 0.22876 Eigenvalues --- 0.24835 0.25013 0.25151 0.26293 0.29440 Eigenvalues --- 0.29763 0.30043 0.32602 0.33774 0.34083 Eigenvalues --- 0.34277 0.34373 0.34535 0.34623 0.34650 Eigenvalues --- 0.34675 0.34695 0.34699 0.34720 0.34761 Eigenvalues --- 0.35023 0.36041 0.37518 0.41073 0.44619 Eigenvalues --- 0.50357 0.81215 0.94371 0.99281 1.00884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.51254305D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15204 0.34187 -0.83110 0.26025 0.07694 Iteration 1 RMS(Cart)= 0.00076585 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40514 0.00000 -0.00003 0.00003 -0.00001 3.40513 R2 3.40930 0.00002 -0.00003 0.00003 0.00000 3.40930 R3 3.41125 -0.00002 -0.00003 -0.00001 -0.00004 3.41121 R4 3.42387 -0.00001 0.00002 -0.00002 0.00000 3.42388 R5 2.06345 -0.00002 -0.00003 0.00000 -0.00003 2.06342 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 R7 2.06304 0.00000 -0.00002 0.00000 -0.00002 2.06302 R8 4.82008 0.00001 0.00045 0.00127 0.00172 4.82181 R9 2.06261 0.00000 0.00001 0.00000 0.00000 2.06262 R10 2.06238 -0.00001 0.00000 0.00000 -0.00001 2.06237 R11 2.06289 0.00000 0.00001 0.00000 0.00001 2.06290 R12 2.06002 -0.00001 -0.00001 0.00001 0.00001 2.06002 R13 2.05527 -0.00001 0.00000 -0.00002 -0.00002 2.05525 R14 2.06368 0.00000 0.00000 0.00000 0.00000 2.06368 R15 5.12072 -0.00001 -0.00064 -0.00062 -0.00126 5.11946 R16 2.06081 -0.00001 0.00002 0.00000 0.00002 2.06082 R17 2.06901 0.00000 0.00000 0.00000 0.00000 2.06902 R18 2.89732 0.00001 -0.00006 -0.00001 -0.00008 2.89724 R19 4.57274 0.00000 -0.00018 0.00095 0.00078 4.57351 R20 4.86690 0.00000 -0.00010 -0.00128 -0.00138 4.86552 R21 2.06774 0.00000 0.00001 0.00000 0.00001 2.06775 R22 2.06314 -0.00001 -0.00002 -0.00003 -0.00005 2.06309 R23 2.88612 0.00001 0.00000 0.00003 0.00003 2.88615 R24 4.79640 -0.00001 -0.00109 -0.00134 -0.00243 4.79396 R25 2.06635 0.00000 0.00001 0.00000 0.00000 2.06636 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06849 0.00000 0.00000 0.00000 -0.00001 2.06848 R28 3.01468 0.00003 0.00010 0.00005 0.00014 3.01482 R29 3.01029 0.00000 0.00012 -0.00003 0.00009 3.01037 R30 2.73165 0.00006 -0.00001 0.00003 0.00003 2.73168 R31 2.73603 -0.00002 0.00002 -0.00002 0.00000 2.73603 R32 2.73743 0.00000 0.00001 -0.00001 0.00000 2.73743 R33 3.11822 -0.00002 0.00006 -0.00005 0.00001 3.11823 R34 2.73627 -0.00002 -0.00001 -0.00001 -0.00001 2.73626 R35 3.12325 0.00000 0.00010 0.00000 0.00010 3.12335 A1 1.90757 0.00000 0.00004 0.00002 0.00006 1.90763 A2 1.89766 -0.00001 0.00009 -0.00001 0.00009 1.89775 A3 1.89833 0.00001 -0.00022 -0.00001 -0.00022 1.89811 A4 1.89002 0.00000 0.00004 -0.00003 0.00002 1.89004 A5 1.90989 -0.00001 0.00006 -0.00003 0.00003 1.90992 A6 1.95986 0.00001 -0.00002 0.00004 0.00003 1.95989 A7 1.90222 0.00001 -0.00019 -0.00005 -0.00023 1.90199 A8 1.91456 0.00000 -0.00005 0.00002 -0.00003 1.91453 A9 1.91185 0.00000 0.00015 0.00001 0.00015 1.91200 A10 1.90959 -0.00001 -0.00001 -0.00003 -0.00005 1.90955 A11 1.91396 0.00000 0.00007 0.00002 0.00009 1.91405 A12 1.91160 0.00000 0.00003 0.00004 0.00007 1.91167 A13 2.59052 -0.00001 0.00021 -0.00003 0.00018 2.59069 A14 1.91388 0.00000 -0.00001 -0.00001 -0.00001 1.91387 A15 1.91512 0.00000 0.00009 -0.00001 0.00008 1.91519 A16 1.91002 0.00000 -0.00001 -0.00001 -0.00002 1.91000 A17 1.90930 0.00000 -0.00003 0.00001 -0.00001 1.90929 A18 1.90997 0.00000 -0.00006 0.00002 -0.00004 1.90993 A19 1.90549 0.00000 0.00002 -0.00001 0.00001 1.90550 A20 1.92444 0.00000 -0.00009 0.00000 -0.00009 1.92435 A21 1.91925 -0.00001 0.00000 0.00002 0.00002 1.91928 A22 1.88951 0.00001 0.00006 0.00002 0.00008 1.88959 A23 1.91651 0.00001 0.00003 -0.00005 -0.00002 1.91649 A24 1.90589 -0.00001 -0.00002 -0.00007 -0.00010 1.90580 A25 1.90791 0.00000 0.00002 0.00008 0.00010 1.90801 A26 2.98602 0.00000 0.00004 -0.00029 -0.00024 2.98577 A27 1.85680 0.00000 -0.00005 0.00003 -0.00002 1.85678 A28 1.84731 0.00001 -0.00005 0.00001 -0.00004 1.84726 A29 1.99871 -0.00001 0.00005 0.00000 0.00005 1.99876 A30 1.87688 -0.00001 -0.00002 -0.00004 -0.00006 1.87682 A31 1.93502 0.00001 0.00005 -0.00001 0.00004 1.93507 A32 1.94223 0.00000 0.00002 0.00000 0.00002 1.94225 A33 2.25338 -0.00001 -0.00055 -0.00085 -0.00140 2.25199 A34 2.63433 0.00000 0.00049 0.00066 0.00115 2.63547 A35 1.02538 0.00000 0.00012 0.00007 0.00019 1.02557 A36 1.91340 0.00000 0.00002 0.00001 0.00002 1.91342 A37 1.92163 0.00000 0.00000 -0.00005 -0.00005 1.92158 A38 1.93746 0.00001 0.00005 0.00000 0.00005 1.93751 A39 1.87121 0.00000 0.00001 0.00003 0.00004 1.87125 A40 1.92016 0.00000 0.00001 0.00002 0.00003 1.92019 A41 1.89879 -0.00001 -0.00010 -0.00001 -0.00010 1.89868 A42 2.36034 0.00000 0.00041 0.00110 0.00151 2.36185 A43 1.93311 0.00000 -0.00002 0.00000 -0.00002 1.93309 A44 1.93364 0.00000 -0.00004 -0.00001 -0.00005 1.93359 A45 1.94474 0.00000 0.00007 0.00001 0.00008 1.94482 A46 1.88186 0.00000 -0.00003 -0.00001 -0.00005 1.88181 A47 1.88405 0.00000 0.00001 0.00001 0.00003 1.88408 A48 1.88417 0.00000 0.00001 0.00000 0.00001 1.88418 A49 2.39965 -0.00001 0.00038 0.00049 0.00087 2.40052 A50 1.70985 -0.00001 -0.00014 -0.00046 -0.00059 1.70926 A51 2.16346 0.00001 -0.00025 -0.00004 -0.00029 2.16317 A52 2.00348 -0.00001 -0.00041 -0.00029 -0.00070 2.00277 A53 1.16466 0.00000 -0.00034 -0.00023 -0.00057 1.16410 A54 2.13184 -0.00002 -0.00052 -0.00057 -0.00109 2.13075 A55 1.66915 -0.00001 -0.00014 0.00038 0.00024 1.66939 A56 1.88258 0.00000 0.00004 0.00002 0.00006 1.88263 A57 2.03515 0.00000 -0.00002 -0.00003 -0.00004 2.03511 A58 1.77922 -0.00002 -0.00006 0.00005 -0.00001 1.77921 A59 2.09951 0.00000 0.00003 -0.00005 -0.00002 2.09949 A60 1.81443 0.00000 0.00000 0.00000 0.00001 1.81444 A61 1.80726 0.00001 -0.00001 0.00003 0.00002 1.80727 A62 1.87653 0.00001 0.00016 0.00003 0.00019 1.87672 A63 2.04055 -0.00001 -0.00003 -0.00003 -0.00005 2.04049 A64 1.78510 0.00000 -0.00010 0.00003 -0.00007 1.78503 A65 2.09840 0.00000 -0.00008 0.00001 -0.00007 2.09833 A66 1.81103 0.00000 -0.00006 -0.00005 -0.00011 1.81092 A67 1.80738 0.00000 0.00008 0.00000 0.00008 1.80746 A68 1.58695 -0.00001 0.00001 0.00005 0.00006 1.58701 D1 -3.10098 0.00000 -0.00023 0.00053 0.00030 -3.10069 D2 -1.01062 0.00000 -0.00039 0.00047 0.00008 -1.01054 D3 1.08813 0.00000 -0.00029 0.00053 0.00024 1.08837 D4 1.12235 0.00001 -0.00036 0.00055 0.00019 1.12254 D5 -3.07047 0.00000 -0.00052 0.00049 -0.00002 -3.07049 D6 -0.97172 0.00000 -0.00042 0.00056 0.00014 -0.97158 D7 -1.01675 0.00000 -0.00026 0.00050 0.00024 -1.01651 D8 1.07361 -0.00001 -0.00042 0.00045 0.00003 1.07364 D9 -3.11082 0.00000 -0.00032 0.00051 0.00019 -3.11064 D10 1.15488 0.00000 0.00068 -0.00039 0.00030 1.15518 D11 -3.03077 0.00000 0.00070 -0.00038 0.00032 -3.03045 D12 -0.94031 0.00000 0.00077 -0.00041 0.00036 -0.93995 D13 -3.06367 -0.00001 0.00084 -0.00040 0.00044 -3.06323 D14 -0.96614 -0.00001 0.00086 -0.00039 0.00047 -0.96567 D15 1.12432 0.00000 0.00093 -0.00042 0.00051 1.12483 D16 -0.92219 0.00000 0.00089 -0.00038 0.00051 -0.92168 D17 1.17534 0.00000 0.00090 -0.00037 0.00053 1.17587 D18 -3.01739 0.00000 0.00098 -0.00040 0.00058 -3.01681 D19 -2.98507 0.00000 -0.00006 -0.00015 -0.00021 -2.98528 D20 -0.86925 0.00000 -0.00008 -0.00020 -0.00028 -0.86953 D21 1.21414 0.00000 -0.00002 -0.00007 -0.00009 1.21405 D22 1.22719 0.00000 -0.00018 -0.00016 -0.00034 1.22685 D23 -2.94018 0.00000 -0.00020 -0.00021 -0.00041 -2.94059 D24 -0.85678 0.00001 -0.00014 -0.00008 -0.00022 -0.85701 D25 -0.88359 0.00000 -0.00028 -0.00014 -0.00042 -0.88401 D26 1.23222 0.00001 -0.00030 -0.00018 -0.00048 1.23174 D27 -2.96757 0.00001 -0.00024 -0.00006 -0.00030 -2.96787 D28 0.97669 0.00000 -0.00031 -0.00043 -0.00074 0.97595 D29 -1.01649 0.00000 -0.00024 -0.00040 -0.00064 -1.01713 D30 3.12058 0.00000 -0.00025 -0.00042 -0.00067 3.11991 D31 3.05948 0.00000 -0.00036 -0.00042 -0.00078 3.05870 D32 1.06630 0.00000 -0.00029 -0.00039 -0.00068 1.06562 D33 -1.07982 0.00000 -0.00030 -0.00041 -0.00071 -1.08053 D34 -1.12439 0.00000 -0.00027 -0.00045 -0.00072 -1.12511 D35 -3.11757 0.00000 -0.00020 -0.00042 -0.00062 -3.11819 D36 1.01950 0.00000 -0.00021 -0.00043 -0.00064 1.01885 D37 0.47469 0.00000 0.00099 -0.00087 0.00012 0.47481 D38 -1.61874 0.00000 0.00117 -0.00084 0.00033 -1.61842 D39 2.56746 0.00000 0.00109 -0.00088 0.00022 2.56767 D40 0.05899 0.00000 -0.00071 0.00083 0.00012 0.05911 D41 -1.36730 -0.00001 -0.00056 0.00019 -0.00037 -1.36767 D42 -0.18949 0.00000 0.00200 0.00290 0.00490 -0.18459 D43 1.93107 0.00000 0.00191 0.00288 0.00479 1.93586 D44 -2.26161 0.00000 0.00192 0.00281 0.00473 -2.25688 D45 -0.67512 -0.00001 -0.00213 -0.00360 -0.00573 -0.68085 D46 1.23066 -0.00001 0.00034 0.00020 0.00053 1.23119 D47 -0.42671 0.00000 0.00062 0.00099 0.00160 -0.42511 D48 -3.07962 0.00000 0.00024 0.00020 0.00045 -3.07917 D49 1.54619 0.00000 0.00052 0.00099 0.00152 1.54771 D50 -0.95276 0.00000 0.00028 0.00017 0.00046 -0.95231 D51 -2.61014 0.00001 0.00056 0.00096 0.00153 -2.60861 D52 1.18168 0.00001 0.00009 0.00014 0.00022 1.18190 D53 -0.87284 0.00001 0.00006 0.00012 0.00018 -0.87265 D54 -2.97650 0.00001 0.00015 0.00016 0.00031 -2.97619 D55 -3.00048 0.00001 0.00009 0.00017 0.00026 -3.00021 D56 1.22819 0.00000 0.00007 0.00016 0.00022 1.22841 D57 -0.87547 0.00001 0.00015 0.00020 0.00035 -0.87512 D58 -0.91233 0.00000 0.00011 0.00011 0.00023 -0.91210 D59 -2.96685 0.00000 0.00009 0.00010 0.00019 -2.96666 D60 1.21267 0.00000 0.00017 0.00014 0.00031 1.21299 D61 0.72316 0.00000 -0.00049 -0.00049 -0.00098 0.72218 D62 -2.57754 0.00000 -0.00059 -0.00058 -0.00117 -2.57870 D63 -3.02020 0.00000 0.00015 0.00031 0.00045 -3.01975 D64 -0.03771 0.00000 0.00005 0.00022 0.00027 -0.03745 D65 -0.08741 0.00001 -0.00044 -0.00098 -0.00142 -0.08883 D66 2.05331 -0.00001 -0.00090 -0.00174 -0.00264 2.05067 D67 -2.09942 0.00001 0.00040 0.00053 0.00093 -2.09849 D68 0.04130 0.00000 -0.00005 -0.00023 -0.00029 0.04101 D69 -1.54996 -0.00001 -0.00058 -0.00056 -0.00114 -1.55109 D70 2.65278 0.00000 -0.00061 -0.00056 -0.00116 2.65161 D71 0.57683 0.00000 -0.00057 -0.00059 -0.00117 0.57566 D72 1.04757 0.00000 0.00002 0.00005 0.00007 1.04764 D73 3.13508 0.00000 -0.00006 0.00003 -0.00003 3.13505 D74 -1.05001 0.00000 -0.00002 0.00003 0.00000 -1.05001 D75 -3.11457 0.00000 0.00009 0.00007 0.00016 -3.11441 D76 -1.02706 0.00000 0.00001 0.00005 0.00006 -1.02700 D77 1.07103 0.00000 0.00004 0.00005 0.00009 1.07113 D78 -1.06956 0.00000 0.00005 0.00012 0.00017 -1.06939 D79 1.01795 0.00000 -0.00002 0.00009 0.00007 1.01802 D80 3.11604 0.00000 0.00001 0.00009 0.00010 3.11615 D81 1.25596 0.00001 0.00036 -0.00066 -0.00030 1.25566 D82 -0.06813 0.00000 0.00025 -0.00045 -0.00020 -0.06833 D83 2.35706 0.00000 0.00032 -0.00053 -0.00021 2.35685 D84 -1.97229 0.00000 0.00026 -0.00048 -0.00022 -1.97251 D85 -3.01941 0.00000 0.00034 -0.00034 0.00000 -3.01941 D86 -0.59422 0.00000 0.00041 -0.00042 -0.00001 -0.59423 D87 1.35962 0.00000 0.00035 -0.00037 -0.00002 1.35960 D88 0.06016 0.00000 -0.00007 -0.00036 -0.00043 0.05973 D89 -2.36219 0.00001 -0.00010 -0.00039 -0.00049 -2.36268 D90 1.96095 0.00000 -0.00012 -0.00039 -0.00051 1.96044 D91 3.07233 0.00000 -0.00008 -0.00036 -0.00043 3.07189 D92 0.64997 0.00000 -0.00010 -0.00039 -0.00049 0.64948 D93 -1.31007 0.00000 -0.00013 -0.00039 -0.00051 -1.31059 D94 -0.25464 0.00000 -0.00005 0.00101 0.00096 -0.25368 D95 -2.64848 0.00000 -0.00010 0.00109 0.00098 -2.64750 D96 1.62519 -0.00002 -0.00010 0.00107 0.00097 1.62615 D97 1.09554 0.00000 -0.00034 0.00038 0.00004 1.09558 D98 -2.79368 -0.00001 -0.00028 0.00039 0.00011 -2.79357 D99 -0.78720 0.00000 -0.00026 0.00035 0.00009 -0.78711 D100 -0.05625 0.00000 0.00007 0.00030 0.00037 -0.05588 D101 2.33771 -0.00001 0.00013 0.00031 0.00044 2.33815 D102 -1.93900 -0.00001 0.00015 0.00028 0.00042 -1.93857 D103 -0.59388 0.00000 0.00037 0.00061 0.00098 -0.59290 D104 1.35642 0.00002 0.00049 0.00064 0.00113 1.35755 D105 -2.72211 0.00001 0.00041 0.00063 0.00104 -2.72107 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003186 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-1.021820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545649 0.276237 -0.025018 2 6 0 -0.604478 -1.469120 0.419025 3 1 0 0.373164 -1.771798 0.799653 4 1 0 -1.359298 -1.626905 1.191669 5 1 0 -0.855178 -2.062125 -0.462628 6 6 0 -2.175924 0.802930 -0.590406 7 1 0 -2.884147 0.758690 0.238938 8 1 0 -2.122558 1.825783 -0.967225 9 1 0 -2.513293 0.142743 -1.391664 10 6 0 0.621859 0.489357 -1.385170 11 1 0 0.797033 1.549377 -1.569633 12 1 0 1.561874 -0.003788 -1.148441 13 1 0 0.191147 0.035551 -2.280228 14 6 0 -0.077006 1.234431 1.439560 15 1 0 0.869618 0.820189 1.788256 16 1 0 -0.834291 1.010679 2.197985 17 6 0 0.042350 2.744168 1.200789 18 1 0 -0.946924 3.162737 0.992417 19 1 0 0.665830 2.937450 0.325683 20 6 0 0.661476 3.442522 2.409749 21 1 0 1.662667 3.052200 2.612083 22 1 0 0.750957 4.517741 2.232999 23 1 0 0.054824 3.297752 3.309274 24 7 0 3.063328 0.969778 0.777009 25 8 0 3.147000 3.272645 -0.083065 26 8 0 2.552547 -1.121141 1.956177 27 16 0 3.948279 2.076187 0.043564 28 16 0 3.622589 -0.443184 1.255009 29 8 0 5.337416 2.166123 0.444319 30 8 0 4.971082 -0.470140 1.781736 31 9 0 4.027294 1.485317 -1.495086 32 9 0 3.746323 -1.272256 -0.169456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801917 0.000000 3 H 2.391390 1.091914 0.000000 4 H 2.400896 1.091617 1.782160 0.000000 5 H 2.399009 1.091704 1.785067 1.783326 0.000000 6 C 1.804124 2.941190 3.880635 3.121981 3.157409 7 H 2.402292 3.192563 4.162673 2.987294 3.544842 8 H 2.403225 3.883638 4.721554 4.143000 4.120279 9 H 2.399409 3.085494 4.098655 3.337210 2.910996 10 C 1.805134 2.931664 3.154065 3.878614 3.089140 11 H 2.410294 3.876895 4.101632 4.728987 4.122888 12 H 2.404610 3.049136 2.886860 4.079690 3.247958 13 H 2.384694 3.191084 3.575654 4.149904 2.966262 14 C 1.811837 2.937500 3.106371 3.145308 3.884733 15 H 2.363647 3.047734 2.818190 3.363368 4.043406 16 H 2.358912 3.060542 3.339979 2.871438 4.064655 17 C 2.817629 4.333744 4.545800 4.590314 5.164587 18 H 3.086759 4.679759 5.111695 4.811489 5.424459 19 H 2.944950 4.586966 4.742079 5.067979 5.284946 20 C 4.172602 5.448839 5.464858 5.591631 6.391551 21 H 4.420061 5.512874 5.312125 5.748380 6.476859 22 H 4.976966 6.400797 6.461850 6.579834 7.289767 23 H 4.539562 5.613491 5.665675 5.544027 6.616920 24 N 3.761511 4.419183 3.841059 5.145321 5.107232 25 O 4.755785 6.067126 5.824067 6.777703 6.679915 26 O 3.934033 3.528560 2.551590 4.017810 4.283533 27 S 4.841479 5.782540 5.306610 6.572778 6.360429 28 S 4.419304 4.429392 3.539962 5.120977 5.061783 29 O 6.196968 6.965755 6.346439 7.732501 7.553069 30 O 5.852842 5.825960 4.878489 6.462197 6.443360 31 F 4.953260 5.817717 5.406227 6.776426 6.122813 32 F 4.565054 4.394831 3.544985 5.295829 4.677997 6 7 8 9 10 6 C 0.000000 7 H 1.091490 0.000000 8 H 1.091362 1.781443 0.000000 9 H 1.091640 1.782074 1.779170 0.000000 10 C 2.925331 3.873286 3.080996 3.154261 0.000000 11 H 3.217847 4.176986 2.993879 3.601188 1.090117 12 H 3.864366 4.719460 4.117670 4.085048 1.087594 13 H 3.007888 4.040614 3.206578 2.848690 1.092053 14 C 2.951680 3.089962 3.213503 3.891415 3.003772 15 H 3.864409 4.061394 4.190109 4.692005 3.200229 16 H 3.101333 2.846626 3.513202 4.056840 3.902711 17 C 3.449279 3.664924 3.198522 4.474320 3.479538 18 H 3.095878 3.178051 2.647595 4.154241 3.906528 19 H 3.670281 4.166157 3.268413 4.567986 2.986990 20 C 4.900941 4.948416 4.665688 5.951340 4.808759 21 H 5.481782 5.618321 5.351960 6.475614 4.861016 22 H 5.508001 5.596493 5.073969 6.552414 5.416243 23 H 5.138859 4.950894 5.019574 6.216761 5.499674 24 N 5.417326 5.975495 5.537916 6.040350 3.296452 25 O 5.889856 6.542048 5.535647 6.599063 3.977248 26 O 5.704872 6.003359 6.251980 6.202272 4.181610 27 S 6.287206 6.961036 6.159501 6.895651 3.952769 28 S 6.211369 6.694365 6.564545 6.707998 4.104213 29 O 7.705792 8.343690 7.599968 8.312553 5.328701 30 O 7.637241 8.099066 7.946558 8.152421 5.464949 31 F 6.305871 7.162601 6.181847 6.677760 3.549789 32 F 6.289404 6.946558 6.684164 6.532902 3.787284 11 12 13 14 15 11 H 0.000000 12 H 1.781770 0.000000 13 H 1.778683 1.778027 0.000000 14 C 3.149346 3.304068 3.917402 0.000000 15 H 3.436917 3.127674 4.198635 1.090542 0.000000 16 H 4.140816 4.239023 4.696466 1.094876 1.762801 17 C 3.110034 3.921619 4.413188 1.533155 2.175129 18 H 3.494054 4.572113 4.667408 2.162189 3.069319 19 H 2.352910 3.409812 3.929009 2.166288 2.581365 20 C 4.408838 5.034728 5.815887 2.522358 2.703000 21 H 4.527090 4.846727 5.932979 2.775889 2.507886 22 H 4.824243 5.704029 6.385345 3.477815 3.726093 23 H 5.235592 5.748268 6.473258 2.787562 3.019223 24 N 3.313420 2.628603 4.297545 3.220359 2.420199 25 O 3.271373 3.792448 4.903403 4.106935 3.834430 26 O 4.758659 3.445079 4.986108 3.567934 2.574725 27 S 3.579145 3.382617 4.866235 4.342842 3.754948 28 S 4.464601 3.196277 4.949937 4.066381 3.075600 29 O 5.005143 4.636822 6.200530 5.583415 4.855814 30 O 5.721259 4.519527 6.293095 5.339085 4.299651 31 F 3.231755 2.901015 4.175439 5.051768 4.603656 32 F 4.315139 2.709104 4.336472 4.846675 4.060344 16 17 18 19 20 16 H 0.000000 17 C 2.183548 0.000000 18 H 2.469298 1.094204 0.000000 19 H 3.077064 1.091740 1.759620 0.000000 20 C 2.862870 1.527285 2.161958 2.144399 0.000000 21 H 3.251781 2.170728 3.073354 2.496893 1.093469 22 H 3.848859 2.170977 2.501576 2.478391 1.093317 23 H 2.693731 2.179981 2.527756 3.066750 1.094592 24 N 4.148768 3.529073 4.575761 3.134235 3.814341 25 O 5.115697 3.400944 4.234259 2.536855 3.524316 26 O 4.009214 4.670365 5.614868 4.763441 4.960735 27 S 5.352551 4.128153 5.103324 3.405266 4.274198 28 S 4.781914 4.793774 5.826841 4.586367 5.019993 29 O 6.519230 5.379973 6.386437 4.736321 5.230347 30 O 6.005701 5.912839 6.988821 5.680401 5.854573 31 F 6.123647 4.973150 5.808980 4.089417 5.514265 32 F 5.639024 5.632819 6.560921 5.239869 6.196589 21 22 23 24 25 21 H 0.000000 22 H 1.767125 0.000000 23 H 1.769614 1.769559 0.000000 24 N 3.108992 4.478282 4.569785 0.000000 25 O 3.084747 3.557448 4.590223 2.459660 0.000000 26 O 4.317276 5.926157 5.253200 2.454236 4.880291 27 S 3.574060 4.580139 5.226478 1.595375 1.445543 28 S 4.230917 5.814939 5.562694 1.593022 3.977941 29 O 4.357535 5.455739 6.115091 2.591023 2.510070 30 O 4.903260 6.549202 6.379654 2.592752 4.562148 31 F 4.991534 5.816235 6.492096 2.521393 2.441979 32 F 5.547927 6.947523 6.827423 2.527646 4.585061 26 27 28 29 30 26 O 0.000000 27 S 3.978576 0.000000 28 S 1.447845 2.814410 0.000000 29 O 4.565887 1.448584 3.225885 0.000000 30 O 2.510686 3.248253 1.447964 2.978719 0.000000 31 F 4.569433 1.650095 3.383182 2.437459 3.930917 32 F 2.442592 3.361285 1.652806 3.838066 2.439380 31 32 31 F 0.000000 32 F 3.072531 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.629362 -0.453783 -0.368462 2 6 0 -2.738040 -2.198744 0.067664 3 1 0 -1.756531 -2.543640 0.399268 4 1 0 -3.461026 -2.331913 0.874625 5 1 0 -3.054373 -2.774244 -0.804431 6 6 0 -4.261890 0.142752 -0.852053 7 1 0 -4.931047 0.120707 0.009976 8 1 0 -4.184898 1.165519 -1.225001 9 1 0 -4.663633 -0.496997 -1.640090 10 6 0 -1.520211 -0.277424 -1.781682 11 1 0 -1.310978 0.776055 -1.968111 12 1 0 -0.590863 -0.809984 -1.593122 13 1 0 -2.011169 -0.706465 -2.657732 14 6 0 -2.052888 0.473247 1.077583 15 1 0 -1.108401 0.018384 1.378125 16 1 0 -2.781698 0.274378 1.870073 17 6 0 -1.883629 1.978742 0.842214 18 1 0 -2.863826 2.438559 0.683899 19 1 0 -1.295156 2.153485 -0.060594 20 6 0 -1.179721 2.642063 2.024211 21 1 0 -0.186767 2.210035 2.176089 22 1 0 -1.055027 3.714132 1.849678 23 1 0 -1.748261 2.514922 2.950887 24 7 0 1.038956 0.087075 0.263899 25 8 0 1.175337 2.391312 -0.585699 26 8 0 0.500129 -1.990620 1.453910 27 16 0 1.932328 1.162500 -0.504585 28 16 0 1.562311 -1.351016 0.706294 29 8 0 3.341477 1.193099 -0.170281 30 8 0 2.932129 -1.436549 1.167686 31 9 0 1.913875 0.580928 -2.048687 32 9 0 1.584221 -2.173285 -0.727290 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015708 0.2831275 0.2392091 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.8813674982 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.8102180170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8338670850 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 -0.000039 0.000078 Ang= -0.01 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1864 647. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-12 for 2301 2299. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04234 SCF Done: E(RB3LYP) = -1931.62405822 A.U. after 6 cycles NFock= 6 Conv=0.55D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000042760 0.000004371 0.000020172 2 6 0.000006226 0.000015346 0.000000523 3 1 -0.000015328 -0.000018884 -0.000019380 4 1 -0.000003248 0.000007756 0.000003207 5 1 -0.000009323 0.000006504 0.000002053 6 6 -0.000019712 0.000012270 -0.000004902 7 1 -0.000000512 0.000008278 0.000002656 8 1 -0.000000116 0.000007406 0.000008009 9 1 -0.000002052 0.000013967 0.000000918 10 6 -0.000022319 -0.000036586 0.000004643 11 1 -0.000003574 -0.000010035 -0.000004521 12 1 0.000010703 0.000036492 0.000007716 13 1 -0.000007758 0.000009944 -0.000005195 14 6 -0.000008263 -0.000011861 -0.000018302 15 1 -0.000023946 0.000012585 0.000033428 16 1 0.000005453 0.000006207 0.000002370 17 6 0.000015914 0.000019198 -0.000014119 18 1 0.000008128 0.000008997 0.000008539 19 1 0.000007000 -0.000001911 -0.000008679 20 6 0.000013430 0.000001233 0.000005048 21 1 0.000005586 0.000000150 -0.000004853 22 1 0.000012658 -0.000001404 -0.000001317 23 1 0.000009018 0.000003197 -0.000002501 24 7 0.000018543 -0.000034448 0.000007668 25 8 -0.000028298 0.000024731 0.000011559 26 8 0.000010160 0.000020559 0.000007122 27 16 0.000047557 -0.000028124 -0.000028580 28 16 -0.000025197 -0.000035639 -0.000032228 29 8 -0.000003755 -0.000008532 -0.000009872 30 8 -0.000016496 -0.000006292 -0.000005672 31 9 -0.000010159 -0.000005909 0.000020415 32 9 -0.000013082 -0.000019565 0.000014075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047557 RMS 0.000016096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038277 RMS 0.000006803 Search for a local minimum. Step number 36 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -4.33D-07 DEPred=-1.02D-07 R= 4.24D+00 Trust test= 4.24D+00 RLast= 1.29D-02 DXMaxT set to 5.52D-01 ITU= 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00092 0.00110 0.00188 0.00334 Eigenvalues --- 0.00381 0.00465 0.00570 0.00842 0.00903 Eigenvalues --- 0.01433 0.01527 0.02101 0.02398 0.02715 Eigenvalues --- 0.03559 0.03883 0.04024 0.04513 0.04759 Eigenvalues --- 0.04920 0.05224 0.05356 0.05481 0.05508 Eigenvalues --- 0.05595 0.05626 0.06085 0.06127 0.06280 Eigenvalues --- 0.06542 0.06689 0.07078 0.07497 0.08324 Eigenvalues --- 0.08593 0.08833 0.09709 0.10806 0.10843 Eigenvalues --- 0.11434 0.11489 0.12310 0.12482 0.13715 Eigenvalues --- 0.14025 0.14429 0.15587 0.15766 0.15874 Eigenvalues --- 0.15980 0.16057 0.16083 0.16190 0.16549 Eigenvalues --- 0.17782 0.18479 0.19042 0.21326 0.22958 Eigenvalues --- 0.24812 0.25082 0.25158 0.25965 0.29549 Eigenvalues --- 0.29723 0.30068 0.32657 0.33856 0.34083 Eigenvalues --- 0.34276 0.34373 0.34534 0.34624 0.34650 Eigenvalues --- 0.34675 0.34694 0.34702 0.34724 0.34761 Eigenvalues --- 0.35094 0.36093 0.37004 0.41117 0.44481 Eigenvalues --- 0.49119 0.81272 0.92209 0.99103 1.00753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-2.04150806D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11574 0.23464 -0.55120 0.06005 0.14077 Iteration 1 RMS(Cart)= 0.00039799 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40513 -0.00001 -0.00001 0.00001 0.00000 3.40512 R2 3.40930 0.00002 0.00004 0.00003 0.00007 3.40937 R3 3.41121 -0.00001 -0.00005 -0.00002 -0.00006 3.41115 R4 3.42388 0.00000 0.00003 0.00000 0.00002 3.42390 R5 2.06342 -0.00001 -0.00003 0.00000 -0.00003 2.06339 R6 2.06286 0.00000 0.00000 0.00000 0.00000 2.06285 R7 2.06302 0.00000 -0.00001 0.00000 -0.00002 2.06301 R8 4.82181 0.00000 -0.00007 -0.00023 -0.00031 4.82150 R9 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R10 2.06237 0.00000 -0.00001 0.00000 -0.00001 2.06236 R11 2.06290 0.00000 0.00001 0.00000 0.00000 2.06290 R12 2.06002 -0.00001 -0.00002 0.00000 -0.00002 2.06000 R13 2.05525 0.00000 -0.00001 0.00000 -0.00001 2.05524 R14 2.06368 0.00000 0.00001 0.00000 0.00001 2.06369 R15 5.11946 0.00000 0.00000 -0.00052 -0.00052 5.11895 R16 2.06082 -0.00001 0.00000 0.00000 0.00000 2.06082 R17 2.06902 0.00000 0.00000 0.00000 -0.00001 2.06901 R18 2.89724 0.00002 0.00000 0.00002 0.00002 2.89726 R19 4.57351 0.00001 -0.00031 0.00037 0.00007 4.57358 R20 4.86552 0.00000 0.00065 -0.00020 0.00045 4.86597 R21 2.06775 0.00000 0.00000 0.00000 0.00000 2.06774 R22 2.06309 -0.00001 -0.00002 -0.00001 -0.00003 2.06306 R23 2.88615 0.00000 0.00003 0.00000 0.00003 2.88618 R24 4.79396 -0.00002 -0.00095 -0.00071 -0.00165 4.79231 R25 2.06636 0.00000 0.00000 0.00000 -0.00001 2.06635 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06848 0.00000 -0.00001 0.00000 -0.00001 2.06847 R28 3.01482 0.00002 0.00010 0.00000 0.00010 3.01493 R29 3.01037 -0.00001 0.00003 -0.00001 0.00003 3.01040 R30 2.73168 0.00004 0.00003 0.00002 0.00005 2.73173 R31 2.73603 -0.00002 0.00000 -0.00001 -0.00001 2.73602 R32 2.73743 -0.00001 0.00001 -0.00001 0.00000 2.73743 R33 3.11823 -0.00002 -0.00002 -0.00004 -0.00006 3.11817 R34 2.73626 -0.00001 -0.00001 -0.00001 -0.00002 2.73624 R35 3.12335 -0.00002 0.00007 -0.00004 0.00003 3.12338 A1 1.90763 0.00000 -0.00002 0.00001 -0.00001 1.90762 A2 1.89775 -0.00001 0.00002 -0.00007 -0.00004 1.89770 A3 1.89811 0.00001 -0.00002 0.00004 0.00003 1.89814 A4 1.89004 0.00000 0.00000 0.00000 0.00000 1.89004 A5 1.90992 -0.00001 -0.00003 -0.00001 -0.00004 1.90988 A6 1.95989 0.00001 0.00004 0.00003 0.00007 1.95995 A7 1.90199 0.00001 -0.00010 -0.00002 -0.00012 1.90187 A8 1.91453 0.00000 -0.00003 0.00002 0.00000 1.91452 A9 1.91200 0.00000 0.00004 -0.00001 0.00003 1.91204 A10 1.90955 -0.00001 -0.00002 -0.00001 -0.00004 1.90951 A11 1.91405 0.00000 0.00006 0.00000 0.00006 1.91411 A12 1.91167 0.00000 0.00005 0.00001 0.00007 1.91173 A13 2.59069 -0.00002 0.00006 0.00004 0.00010 2.59080 A14 1.91387 0.00000 0.00000 -0.00003 -0.00004 1.91383 A15 1.91519 0.00000 0.00005 0.00000 0.00005 1.91524 A16 1.91000 0.00000 -0.00003 0.00000 -0.00003 1.90998 A17 1.90929 0.00000 -0.00001 0.00001 0.00000 1.90928 A18 1.90993 0.00000 -0.00003 0.00001 -0.00002 1.90991 A19 1.90550 0.00000 0.00002 0.00002 0.00003 1.90553 A20 1.92435 0.00000 -0.00008 0.00004 -0.00005 1.92431 A21 1.91928 0.00000 0.00004 -0.00003 0.00002 1.91929 A22 1.88959 0.00000 0.00008 -0.00001 0.00007 1.88966 A23 1.91649 0.00000 0.00006 -0.00001 0.00005 1.91655 A24 1.90580 -0.00001 -0.00015 -0.00002 -0.00017 1.90563 A25 1.90801 0.00000 0.00004 0.00003 0.00007 1.90809 A26 2.98577 0.00000 -0.00032 -0.00005 -0.00037 2.98541 A27 1.85678 0.00000 0.00006 0.00002 0.00008 1.85686 A28 1.84726 0.00001 -0.00003 0.00002 -0.00001 1.84725 A29 1.99876 0.00000 0.00003 -0.00002 0.00001 1.99877 A30 1.87682 -0.00001 -0.00002 0.00000 -0.00002 1.87680 A31 1.93507 0.00001 -0.00003 -0.00004 -0.00007 1.93500 A32 1.94225 0.00000 -0.00001 0.00002 0.00002 1.94226 A33 2.25199 0.00000 -0.00024 -0.00026 -0.00049 2.25149 A34 2.63547 0.00000 -0.00006 0.00010 0.00003 2.63551 A35 1.02557 0.00000 0.00001 -0.00003 -0.00002 1.02555 A36 1.91342 0.00000 0.00002 0.00002 0.00004 1.91347 A37 1.92158 0.00000 0.00006 -0.00005 0.00001 1.92159 A38 1.93751 0.00000 0.00001 -0.00001 0.00000 1.93751 A39 1.87125 0.00000 0.00005 0.00004 0.00009 1.87134 A40 1.92019 0.00000 -0.00003 0.00001 -0.00002 1.92017 A41 1.89868 0.00000 -0.00011 -0.00002 -0.00013 1.89856 A42 2.36185 -0.00001 0.00044 0.00001 0.00045 2.36231 A43 1.93309 0.00000 -0.00002 -0.00001 -0.00003 1.93306 A44 1.93359 0.00000 -0.00005 0.00000 -0.00005 1.93354 A45 1.94482 0.00000 0.00006 0.00000 0.00005 1.94487 A46 1.88181 0.00000 -0.00003 0.00000 -0.00003 1.88179 A47 1.88408 0.00000 0.00003 0.00001 0.00004 1.88412 A48 1.88418 0.00000 0.00001 0.00001 0.00002 1.88420 A49 2.40052 -0.00001 0.00000 0.00005 0.00005 2.40058 A50 1.70926 0.00000 0.00011 -0.00007 0.00004 1.70930 A51 2.16317 0.00002 -0.00012 0.00005 -0.00007 2.16310 A52 2.00277 0.00001 -0.00009 -0.00012 -0.00021 2.00256 A53 1.16410 0.00001 -0.00004 0.00000 -0.00004 1.16406 A54 2.13075 -0.00001 -0.00060 -0.00023 -0.00083 2.12992 A55 1.66939 0.00000 -0.00024 0.00015 -0.00009 1.66929 A56 1.88263 0.00000 0.00003 -0.00004 -0.00001 1.88262 A57 2.03511 0.00001 0.00001 0.00001 0.00001 2.03512 A58 1.77921 -0.00001 -0.00003 -0.00002 -0.00005 1.77916 A59 2.09949 -0.00001 -0.00002 0.00002 0.00000 2.09950 A60 1.81444 0.00000 0.00000 0.00002 0.00002 1.81446 A61 1.80727 0.00001 0.00000 0.00001 0.00001 1.80729 A62 1.87672 0.00001 0.00012 -0.00003 0.00009 1.87682 A63 2.04049 -0.00001 -0.00005 -0.00003 -0.00008 2.04041 A64 1.78503 0.00001 0.00000 0.00005 0.00004 1.78507 A65 2.09833 0.00000 -0.00007 0.00002 -0.00005 2.09828 A66 1.81092 0.00000 -0.00006 0.00002 -0.00004 1.81088 A67 1.80746 0.00000 0.00006 0.00000 0.00005 1.80751 A68 1.58701 0.00000 0.00006 0.00009 0.00015 1.58715 D1 -3.10069 0.00000 -0.00038 0.00008 -0.00030 -3.10099 D2 -1.01054 0.00000 -0.00049 0.00006 -0.00042 -1.01096 D3 1.08837 0.00000 -0.00041 0.00009 -0.00032 1.08805 D4 1.12254 0.00001 -0.00038 0.00011 -0.00027 1.12227 D5 -3.07049 0.00000 -0.00049 0.00010 -0.00039 -3.07088 D6 -0.97158 0.00000 -0.00042 0.00013 -0.00029 -0.97187 D7 -1.01651 0.00000 -0.00043 0.00009 -0.00034 -1.01685 D8 1.07364 0.00000 -0.00054 0.00008 -0.00046 1.07318 D9 -3.11064 -0.00001 -0.00047 0.00010 -0.00036 -3.11100 D10 1.15518 0.00000 0.00007 0.00007 0.00014 1.15532 D11 -3.03045 0.00000 0.00009 0.00005 0.00014 -3.03031 D12 -0.93995 0.00000 0.00012 0.00008 0.00020 -0.93975 D13 -3.06323 -0.00001 0.00009 -0.00001 0.00008 -3.06315 D14 -0.96567 -0.00001 0.00011 -0.00002 0.00008 -0.96559 D15 1.12483 -0.00001 0.00014 0.00000 0.00014 1.12497 D16 -0.92168 0.00000 0.00012 0.00002 0.00014 -0.92155 D17 1.17587 0.00000 0.00014 0.00001 0.00014 1.17601 D18 -3.01681 0.00000 0.00017 0.00003 0.00020 -3.01661 D19 -2.98528 0.00000 0.00020 -0.00012 0.00008 -2.98520 D20 -0.86953 0.00000 0.00025 -0.00012 0.00012 -0.86941 D21 1.21405 0.00000 0.00038 -0.00011 0.00027 1.21431 D22 1.22685 0.00000 0.00020 -0.00009 0.00011 1.22696 D23 -2.94059 0.00000 0.00026 -0.00009 0.00016 -2.94043 D24 -0.85701 0.00000 0.00039 -0.00008 0.00030 -0.85670 D25 -0.88401 0.00000 0.00022 -0.00009 0.00012 -0.88388 D26 1.23174 0.00001 0.00027 -0.00009 0.00017 1.23191 D27 -2.96787 0.00001 0.00040 -0.00008 0.00032 -2.96755 D28 0.97595 -0.00001 -0.00019 -0.00031 -0.00050 0.97546 D29 -1.01713 0.00000 -0.00018 -0.00032 -0.00050 -1.01763 D30 3.11991 0.00000 -0.00016 -0.00035 -0.00052 3.11940 D31 3.05870 0.00000 -0.00024 -0.00028 -0.00052 3.05818 D32 1.06562 0.00000 -0.00023 -0.00030 -0.00053 1.06509 D33 -1.08053 0.00000 -0.00021 -0.00033 -0.00054 -1.08107 D34 -1.12511 0.00000 -0.00023 -0.00027 -0.00050 -1.12561 D35 -3.11819 0.00000 -0.00022 -0.00029 -0.00051 -3.11870 D36 1.01885 0.00000 -0.00021 -0.00032 -0.00053 1.01833 D37 0.47481 0.00000 0.00143 0.00007 0.00150 0.47631 D38 -1.61842 0.00000 0.00154 0.00005 0.00160 -1.61682 D39 2.56767 0.00000 0.00146 0.00004 0.00150 2.56918 D40 0.05911 0.00000 -0.00125 -0.00004 -0.00129 0.05782 D41 -1.36767 -0.00001 -0.00122 -0.00036 -0.00158 -1.36925 D42 -0.18459 0.00000 -0.00011 0.00204 0.00192 -0.18267 D43 1.93586 0.00000 -0.00015 0.00206 0.00191 1.93777 D44 -2.25688 0.00000 -0.00027 0.00205 0.00178 -2.25510 D45 -0.68085 -0.00001 -0.00013 -0.00216 -0.00229 -0.68314 D46 1.23119 -0.00001 -0.00026 0.00008 -0.00018 1.23101 D47 -0.42511 0.00000 0.00023 0.00054 0.00076 -0.42434 D48 -3.07917 0.00000 -0.00028 0.00011 -0.00017 -3.07934 D49 1.54771 0.00000 0.00021 0.00057 0.00078 1.54849 D50 -0.95231 0.00000 -0.00032 0.00011 -0.00020 -0.95251 D51 -2.60861 0.00000 0.00017 0.00058 0.00074 -2.60787 D52 1.18190 0.00001 -0.00006 0.00017 0.00011 1.18201 D53 -0.87265 0.00001 -0.00017 0.00014 -0.00004 -0.87269 D54 -2.97619 0.00001 -0.00008 0.00020 0.00011 -2.97607 D55 -3.00021 0.00001 0.00002 0.00015 0.00017 -3.00004 D56 1.22841 0.00000 -0.00009 0.00012 0.00003 1.22844 D57 -0.87512 0.00000 0.00000 0.00018 0.00018 -0.87494 D58 -0.91210 0.00000 -0.00003 0.00014 0.00011 -0.91200 D59 -2.96666 0.00000 -0.00015 0.00011 -0.00004 -2.96670 D60 1.21299 0.00000 -0.00005 0.00017 0.00011 1.21310 D61 0.72218 0.00000 0.00015 -0.00018 -0.00003 0.72215 D62 -2.57870 0.00001 0.00008 0.00007 0.00014 -2.57856 D63 -3.01975 0.00000 0.00005 -0.00011 -0.00005 -3.01980 D64 -0.03745 0.00000 -0.00002 0.00014 0.00012 -0.03733 D65 -0.08883 0.00000 0.00008 -0.00040 -0.00032 -0.08915 D66 2.05067 -0.00001 -0.00046 -0.00073 -0.00119 2.04948 D67 -2.09849 0.00001 0.00057 0.00017 0.00074 -2.09776 D68 0.04101 0.00000 0.00002 -0.00016 -0.00013 0.04088 D69 -1.55109 0.00000 0.00019 -0.00054 -0.00035 -1.55145 D70 2.65161 0.00000 0.00010 -0.00057 -0.00047 2.65115 D71 0.57566 0.00000 0.00017 -0.00059 -0.00042 0.57523 D72 1.04764 0.00000 0.00015 -0.00002 0.00012 1.04777 D73 3.13505 0.00000 0.00007 -0.00003 0.00004 3.13509 D74 -1.05001 0.00000 0.00009 -0.00003 0.00006 -1.04995 D75 -3.11441 0.00000 0.00016 0.00001 0.00017 -3.11424 D76 -1.02700 0.00000 0.00008 0.00000 0.00008 -1.02692 D77 1.07113 0.00000 0.00010 0.00001 0.00010 1.07123 D78 -1.06939 0.00000 0.00014 0.00006 0.00019 -1.06920 D79 1.01802 0.00000 0.00006 0.00005 0.00011 1.01812 D80 3.11615 0.00000 0.00008 0.00005 0.00013 3.11627 D81 1.25566 0.00001 -0.00002 0.00068 0.00066 1.25632 D82 -0.06833 0.00000 0.00021 0.00029 0.00050 -0.06783 D83 2.35685 0.00000 0.00022 0.00029 0.00051 2.35736 D84 -1.97251 0.00000 0.00021 0.00029 0.00050 -1.97201 D85 -3.01941 0.00000 0.00028 0.00000 0.00028 -3.01913 D86 -0.59423 0.00000 0.00029 -0.00001 0.00028 -0.59394 D87 1.35960 0.00000 0.00028 0.00000 0.00028 1.35988 D88 0.05973 0.00000 0.00005 -0.00023 -0.00019 0.05955 D89 -2.36268 0.00000 0.00007 -0.00019 -0.00013 -2.36280 D90 1.96044 0.00000 0.00003 -0.00021 -0.00018 1.96026 D91 3.07189 0.00000 0.00000 -0.00003 -0.00003 3.07186 D92 0.64948 0.00000 0.00002 0.00001 0.00003 0.64951 D93 -1.31059 0.00000 -0.00002 0.00000 -0.00002 -1.31061 D94 -0.25368 0.00000 -0.00013 -0.00033 -0.00046 -0.25414 D95 -2.64750 -0.00001 -0.00016 -0.00031 -0.00047 -2.64797 D96 1.62615 -0.00001 -0.00016 -0.00035 -0.00051 1.62565 D97 1.09558 0.00001 -0.00014 0.00035 0.00021 1.09579 D98 -2.79357 0.00000 -0.00015 0.00028 0.00014 -2.79344 D99 -0.78711 0.00000 -0.00015 0.00030 0.00015 -0.78696 D100 -0.05588 0.00000 -0.00003 0.00021 0.00018 -0.05570 D101 2.33815 -0.00001 -0.00004 0.00014 0.00010 2.33826 D102 -1.93857 -0.00001 -0.00005 0.00016 0.00012 -1.93846 D103 -0.59290 0.00000 0.00037 0.00016 0.00053 -0.59237 D104 1.35755 0.00001 0.00048 0.00015 0.00063 1.35819 D105 -2.72107 0.00000 0.00040 0.00018 0.00059 -2.72048 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002392 0.001800 NO RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-6.741106D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545479 0.276297 -0.025062 2 6 0 -0.603988 -1.469102 0.418843 3 1 0 0.373816 -1.771574 0.799175 4 1 0 -1.358508 -1.627020 1.191749 5 1 0 -0.854856 -2.062085 -0.462767 6 6 0 -2.175873 0.802710 -0.590482 7 1 0 -2.884059 0.758384 0.238892 8 1 0 -2.122726 1.825544 -0.967365 9 1 0 -2.513142 0.142376 -1.391663 10 6 0 0.621996 0.489663 -1.385161 11 1 0 0.797031 1.549717 -1.569480 12 1 0 1.562044 -0.003444 -1.148514 13 1 0 0.191313 0.036090 -2.280357 14 6 0 -0.077148 1.234523 1.439609 15 1 0 0.869278 0.820189 1.788727 16 1 0 -0.834740 1.010975 2.197781 17 6 0 0.042609 2.744224 1.200760 18 1 0 -0.946498 3.163047 0.992111 19 1 0 0.666457 2.937317 0.325895 20 6 0 0.661611 3.442532 2.409828 21 1 0 1.662710 3.052066 2.612327 22 1 0 0.751320 4.517716 2.232987 23 1 0 0.054783 3.297946 3.309259 24 7 0 3.062922 0.969700 0.777237 25 8 0 3.146724 3.272632 -0.082812 26 8 0 2.552500 -1.121185 1.956809 27 16 0 3.947831 2.075985 0.043435 28 16 0 3.622281 -0.443238 1.255242 29 8 0 5.337161 2.165621 0.443588 30 8 0 4.970894 -0.470043 1.781642 31 9 0 4.026028 1.485100 -1.495219 32 9 0 3.745621 -1.272532 -0.169143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801914 0.000000 3 H 2.391285 1.091898 0.000000 4 H 2.400888 1.091614 1.782121 0.000000 5 H 2.399027 1.091696 1.785085 1.783359 0.000000 6 C 1.804160 2.941205 3.880592 3.122182 3.157284 7 H 2.402297 3.192616 4.162733 2.987539 3.544719 8 H 2.403291 3.883662 4.721508 4.143187 4.120166 9 H 2.399422 3.085395 4.098475 3.337358 2.910740 10 C 1.805101 2.931591 3.153745 3.878557 3.089226 11 H 2.410219 3.876796 4.101293 4.728889 4.122943 12 H 2.404590 3.049009 2.886462 4.079516 3.248024 13 H 2.384725 3.191204 3.575538 4.150108 2.966554 14 C 1.811848 2.937535 3.106468 3.145115 3.884776 15 H 2.363723 3.047614 2.818144 3.362774 4.043435 16 H 2.358909 3.060825 3.340551 2.871489 4.064802 17 C 2.817650 4.333775 4.545702 4.590315 5.164627 18 H 3.086873 4.680038 5.111843 4.811897 5.424673 19 H 2.944993 4.586851 4.741655 5.067875 5.284922 20 C 4.172625 5.448846 5.464790 5.591508 6.391579 21 H 4.420047 5.512736 5.311899 5.748013 6.476796 22 H 4.976957 6.400779 6.461694 6.579767 7.289765 23 H 4.539645 5.613665 5.665892 5.544054 6.617065 24 N 3.760991 4.418419 3.840098 5.144300 5.106693 25 O 4.755389 6.066592 5.823310 6.777036 6.679537 26 O 3.934240 3.528427 2.551428 4.017110 4.283657 27 S 4.840806 5.781663 5.305510 6.571765 6.359690 28 S 4.418952 4.428691 3.539068 5.119925 5.061322 29 O 6.196340 6.964846 6.345293 7.731485 7.552222 30 O 5.852485 5.825346 4.877741 6.461262 6.442929 31 F 4.951893 5.816184 5.404519 6.774830 6.121398 32 F 4.564337 4.393571 3.543409 5.294319 4.676965 6 7 8 9 10 6 C 0.000000 7 H 1.091491 0.000000 8 H 1.091354 1.781436 0.000000 9 H 1.091642 1.782064 1.779187 0.000000 10 C 2.925334 3.873264 3.081011 3.154320 0.000000 11 H 3.217858 4.176941 2.993927 3.601315 1.090104 12 H 3.864363 4.719439 4.117710 4.085036 1.087588 13 H 3.007814 4.040573 3.206378 2.848709 1.092058 14 C 2.951674 3.089851 3.213599 3.891394 3.003822 15 H 3.864438 4.061200 4.190330 4.692022 3.200619 16 H 3.101035 2.846182 3.512916 4.056550 3.902732 17 C 3.449593 3.665261 3.198971 4.474610 3.479328 18 H 3.096313 3.178661 2.648013 4.154660 3.906223 19 H 3.670849 4.166711 3.269266 4.568539 2.986755 20 C 4.901208 4.948676 4.666114 5.951589 4.808633 21 H 5.481998 5.618476 5.352390 6.475798 4.860958 22 H 5.508330 5.596871 5.074464 6.552739 5.415989 23 H 5.139067 4.951093 5.019863 6.216955 5.499615 24 N 5.416965 5.975035 5.537784 6.039957 3.296138 25 O 5.889676 6.541810 5.535666 6.598914 3.976844 26 O 5.705048 6.003348 6.252339 6.202385 4.182158 27 S 6.286718 6.960531 6.159228 6.895108 3.952023 28 S 6.211092 6.693976 6.564484 6.707642 4.104113 29 O 7.705355 8.343301 7.599760 8.311975 5.327846 30 O 7.636959 8.098728 7.946458 8.152037 5.464668 31 F 6.304584 7.161323 6.180753 6.676404 3.548302 32 F 6.288739 6.945773 6.683766 6.532123 3.786960 11 12 13 14 15 11 H 0.000000 12 H 1.781787 0.000000 13 H 1.778569 1.778071 0.000000 14 C 3.149309 3.304223 3.917455 0.000000 15 H 3.437293 3.128207 4.199034 1.090540 0.000000 16 H 4.140672 4.239257 4.696477 1.094872 1.762783 17 C 3.109699 3.921409 4.412967 1.533163 2.175086 18 H 3.493490 4.571840 4.667067 2.162228 3.069303 19 H 2.352643 3.409403 3.928794 2.166290 2.581326 20 C 4.408625 5.034613 5.815742 2.522379 2.702883 21 H 4.527026 4.846669 5.932914 2.775939 2.507813 22 H 4.823884 5.703745 6.385048 3.477810 3.725988 23 H 5.235392 5.748282 6.473187 2.787600 3.019056 24 N 3.313271 2.628338 4.297284 3.220078 2.420235 25 O 3.271036 3.792045 4.902944 4.106702 3.834565 26 O 4.759212 3.445777 4.986789 3.568179 2.574960 27 S 3.578546 3.381825 4.865450 4.342558 3.755070 28 S 4.464635 3.196254 4.949925 4.066281 3.075691 29 O 5.004455 4.635854 6.199559 5.583345 4.856085 30 O 5.721065 4.519268 6.292885 5.339032 4.299768 31 F 3.230498 2.899515 4.173861 5.050946 4.603420 32 F 4.315115 2.708830 4.336222 4.846335 4.060306 16 17 18 19 20 16 H 0.000000 17 C 2.183563 0.000000 18 H 2.469321 1.094203 0.000000 19 H 3.077067 1.091723 1.759665 0.000000 20 C 2.862954 1.527299 2.161955 2.144305 0.000000 21 H 3.251947 2.170717 3.073334 2.496690 1.093466 22 H 3.848904 2.170952 2.501497 2.478278 1.093316 23 H 2.693858 2.180029 2.527832 3.066702 1.094588 24 N 4.148664 3.528540 4.575193 3.133413 3.813993 25 O 5.115491 3.400338 4.233430 2.535982 3.523904 26 O 4.009684 4.670391 5.615004 4.763243 4.960666 27 S 5.352423 4.127554 5.102563 3.404276 4.273934 28 S 4.782065 4.793426 5.826514 4.585710 5.019745 29 O 6.519414 5.379625 6.385930 4.735488 5.230427 30 O 6.005995 5.912438 6.988435 5.679567 5.854296 31 F 6.122916 4.972054 5.807610 4.088045 5.513640 32 F 5.638833 5.632340 6.560400 5.239193 6.196292 21 22 23 24 25 21 H 0.000000 22 H 1.767105 0.000000 23 H 1.769632 1.769567 0.000000 24 N 3.108762 4.477849 4.569547 0.000000 25 O 3.084594 3.556841 4.589867 2.459716 0.000000 26 O 4.317112 5.926021 5.253230 2.454327 4.880449 27 S 3.574034 4.579724 5.226339 1.595430 1.445571 28 S 4.230691 5.814590 5.562596 1.593036 3.977969 29 O 4.357844 5.455661 6.115370 2.591083 2.510097 30 O 4.902997 6.548760 6.379616 2.592691 4.561951 31 F 4.991251 5.815495 6.491549 2.521362 2.441995 32 F 5.547724 6.947160 6.827212 2.527710 4.585264 26 27 28 29 30 26 O 0.000000 27 S 3.978674 0.000000 28 S 1.447839 2.814417 0.000000 29 O 4.565881 1.448584 3.225793 0.000000 30 O 2.510638 3.248119 1.447955 2.978466 0.000000 31 F 4.569519 1.650064 3.383273 2.437448 3.931052 32 F 2.442563 3.361345 1.652820 3.837882 2.439435 31 32 31 F 0.000000 32 F 3.072725 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628998 -0.453829 -0.368458 2 6 0 -2.737220 -2.198892 0.067362 3 1 0 -1.755515 -2.543546 0.398587 4 1 0 -3.459852 -2.332331 0.874592 5 1 0 -3.053720 -2.774308 -0.804718 6 6 0 -4.261723 0.142359 -0.851945 7 1 0 -4.930801 0.120101 0.010141 8 1 0 -4.185043 1.165154 -1.224859 9 1 0 -4.663360 -0.497500 -1.639950 10 6 0 -1.519947 -0.277020 -1.781660 11 1 0 -1.310929 0.776531 -1.967854 12 1 0 -0.590523 -0.809493 -1.593275 13 1 0 -2.010886 -0.705783 -2.657863 14 6 0 -2.052826 0.473155 1.077750 15 1 0 -1.108473 0.018245 1.378636 16 1 0 -2.781894 0.274381 1.870020 17 6 0 -1.883289 1.978632 0.842410 18 1 0 -2.863364 2.438643 0.683902 19 1 0 -1.294502 2.153291 -0.060188 20 6 0 -1.179493 2.641855 2.024548 21 1 0 -0.186591 2.209742 2.176508 22 1 0 -1.054662 3.713905 1.850002 23 1 0 -1.748151 2.514781 2.951156 24 7 0 1.038745 0.087114 0.264074 25 8 0 1.175055 2.391497 -0.585304 26 8 0 0.500501 -1.990710 1.454310 27 16 0 1.931940 1.162551 -0.504713 28 16 0 1.562321 -1.350959 0.706315 29 8 0 3.341254 1.192918 -0.171084 30 8 0 2.932279 -1.436288 1.167302 31 9 0 1.912637 0.581136 -2.048830 32 9 0 1.583822 -2.173304 -0.727247 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015551 0.2831795 0.2392524 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1848.9420060662 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.8708504805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.8944984930 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000037 -0.000027 Ang= -0.01 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17802288. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1687 77. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-12 for 2030 2001. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04234 SCF Done: E(RB3LYP) = -1931.62405824 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 0.000017648 0.000004454 0.000018916 2 6 0.000005318 0.000027877 0.000009349 3 1 -0.000007404 -0.000032786 -0.000015238 4 1 -0.000007669 0.000004926 0.000000582 5 1 -0.000010098 0.000004743 0.000000030 6 6 -0.000013598 0.000003722 0.000003499 7 1 -0.000000406 0.000008675 0.000001813 8 1 0.000003229 0.000010790 0.000005988 9 1 -0.000001767 0.000016990 -0.000000213 10 6 -0.000023546 -0.000026609 -0.000010133 11 1 0.000005370 -0.000001434 -0.000001952 12 1 0.000009193 0.000035960 0.000002484 13 1 -0.000007808 -0.000001176 0.000003586 14 6 -0.000000813 -0.000005394 -0.000018270 15 1 -0.000025030 0.000006515 0.000027253 16 1 0.000002100 0.000006197 0.000002740 17 6 0.000017359 0.000020705 0.000004088 18 1 0.000008285 0.000006091 0.000003860 19 1 -0.000000745 -0.000002398 -0.000018113 20 6 0.000010695 0.000000733 -0.000001916 21 1 0.000005826 -0.000002253 -0.000001118 22 1 0.000012032 0.000000331 0.000001333 23 1 0.000008010 0.000002034 -0.000001563 24 7 0.000029600 -0.000027532 0.000000089 25 8 -0.000003524 -0.000003778 0.000008920 26 8 -0.000003279 0.000029826 0.000003790 27 16 0.000016382 -0.000018789 -0.000007513 28 16 -0.000019672 -0.000025565 -0.000028383 29 8 -0.000008467 -0.000008052 -0.000010757 30 8 -0.000002736 -0.000014803 -0.000008273 31 9 -0.000005245 -0.000005528 0.000008225 32 9 -0.000009240 -0.000014474 0.000016896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035960 RMS 0.000013146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023474 RMS 0.000005259 Search for a local minimum. Step number 37 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.60D-08 DEPred=-6.74D-08 R= 2.37D-01 Trust test= 2.37D-01 RLast= 6.64D-03 DXMaxT set to 5.52D-01 ITU= 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00080 0.00121 0.00188 0.00284 Eigenvalues --- 0.00371 0.00462 0.00559 0.00716 0.00896 Eigenvalues --- 0.01403 0.01627 0.02053 0.02424 0.02729 Eigenvalues --- 0.03542 0.03762 0.04026 0.04513 0.04667 Eigenvalues --- 0.04899 0.05008 0.05274 0.05479 0.05499 Eigenvalues --- 0.05620 0.05671 0.06115 0.06200 0.06246 Eigenvalues --- 0.06638 0.06680 0.06977 0.07516 0.08280 Eigenvalues --- 0.08742 0.08848 0.09714 0.10770 0.10847 Eigenvalues --- 0.11239 0.11485 0.12263 0.12711 0.13723 Eigenvalues --- 0.14114 0.14467 0.15678 0.15841 0.15957 Eigenvalues --- 0.16025 0.16063 0.16080 0.16289 0.16591 Eigenvalues --- 0.17313 0.18461 0.19340 0.21215 0.23105 Eigenvalues --- 0.24761 0.25148 0.25302 0.25927 0.29553 Eigenvalues --- 0.29717 0.29937 0.32692 0.33734 0.34086 Eigenvalues --- 0.34275 0.34372 0.34533 0.34627 0.34651 Eigenvalues --- 0.34676 0.34697 0.34704 0.34731 0.34765 Eigenvalues --- 0.35081 0.35801 0.37295 0.40957 0.44752 Eigenvalues --- 0.49106 0.81203 0.91557 0.98841 1.01020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.60253163D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78338 -0.39542 -0.52533 0.01832 0.11905 Iteration 1 RMS(Cart)= 0.00064501 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40512 0.00000 0.00001 0.00001 0.00001 3.40514 R2 3.40937 0.00001 0.00008 0.00000 0.00008 3.40945 R3 3.41115 0.00000 -0.00006 0.00001 -0.00005 3.41109 R4 3.42390 -0.00001 0.00002 -0.00001 0.00000 3.42390 R5 2.06339 0.00000 -0.00003 0.00001 -0.00003 2.06336 R6 2.06285 0.00000 -0.00001 0.00000 -0.00001 2.06285 R7 2.06301 0.00000 -0.00001 0.00001 -0.00001 2.06300 R8 4.82150 0.00000 0.00028 0.00026 0.00054 4.82204 R9 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R10 2.06236 0.00000 -0.00001 0.00001 -0.00001 2.06235 R11 2.06290 0.00000 0.00000 -0.00001 0.00000 2.06290 R12 2.06000 0.00000 -0.00002 0.00000 -0.00002 2.05998 R13 2.05524 0.00000 -0.00002 0.00000 -0.00002 2.05522 R14 2.06369 0.00000 0.00001 0.00000 0.00001 2.06370 R15 5.11895 0.00001 -0.00021 -0.00045 -0.00066 5.11829 R16 2.06082 0.00000 -0.00001 0.00000 -0.00001 2.06082 R17 2.06901 0.00000 -0.00001 0.00000 0.00000 2.06900 R18 2.89726 0.00001 0.00001 0.00003 0.00004 2.89730 R19 4.57358 0.00001 0.00019 0.00078 0.00097 4.57455 R20 4.86597 0.00000 0.00035 -0.00045 -0.00010 4.86587 R21 2.06774 0.00000 0.00000 0.00000 -0.00001 2.06774 R22 2.06306 0.00000 -0.00004 0.00000 -0.00004 2.06302 R23 2.88618 0.00000 0.00004 -0.00001 0.00003 2.88621 R24 4.79231 -0.00001 -0.00198 -0.00046 -0.00243 4.78988 R25 2.06635 0.00000 -0.00001 0.00000 -0.00001 2.06634 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06847 0.00000 -0.00001 0.00000 -0.00001 2.06846 R28 3.01493 0.00000 0.00010 0.00001 0.00011 3.01504 R29 3.01040 -0.00001 0.00000 -0.00001 -0.00001 3.01039 R30 2.73173 0.00001 0.00007 -0.00001 0.00006 2.73179 R31 2.73602 -0.00001 -0.00002 -0.00001 -0.00002 2.73600 R32 2.73743 -0.00001 0.00000 -0.00002 -0.00001 2.73742 R33 3.11817 -0.00001 -0.00008 -0.00001 -0.00010 3.11807 R34 2.73624 0.00000 -0.00001 0.00000 -0.00001 2.73622 R35 3.12338 -0.00002 0.00002 -0.00001 0.00001 3.12339 A1 1.90762 0.00000 -0.00002 0.00004 0.00001 1.90763 A2 1.89770 -0.00001 -0.00003 -0.00004 -0.00007 1.89763 A3 1.89814 0.00001 0.00007 0.00002 0.00009 1.89822 A4 1.89004 0.00000 -0.00003 -0.00003 -0.00006 1.88998 A5 1.90988 -0.00001 -0.00007 -0.00005 -0.00012 1.90975 A6 1.95995 0.00001 0.00008 0.00008 0.00016 1.96011 A7 1.90187 0.00002 -0.00008 0.00002 -0.00006 1.90181 A8 1.91452 0.00000 0.00000 0.00002 0.00001 1.91454 A9 1.91204 0.00000 0.00001 -0.00001 -0.00001 1.91203 A10 1.90951 0.00000 -0.00004 0.00000 -0.00004 1.90947 A11 1.91411 -0.00001 0.00005 -0.00002 0.00004 1.91414 A12 1.91173 0.00000 0.00007 -0.00001 0.00006 1.91179 A13 2.59080 -0.00002 -0.00008 0.00001 -0.00007 2.59073 A14 1.91383 0.00000 -0.00002 0.00003 0.00001 1.91384 A15 1.91524 -0.00001 0.00003 -0.00005 -0.00002 1.91523 A16 1.90998 0.00000 -0.00003 0.00002 -0.00001 1.90997 A17 1.90928 0.00000 0.00000 0.00000 0.00000 1.90929 A18 1.90991 0.00000 0.00000 0.00002 0.00002 1.90993 A19 1.90553 0.00000 0.00002 -0.00003 -0.00001 1.90552 A20 1.92431 0.00001 -0.00005 0.00004 -0.00002 1.92429 A21 1.91929 0.00000 0.00005 -0.00003 0.00002 1.91932 A22 1.88966 0.00000 0.00007 -0.00003 0.00004 1.88970 A23 1.91655 0.00000 0.00005 -0.00003 0.00002 1.91657 A24 1.90563 0.00000 -0.00021 0.00003 -0.00017 1.90545 A25 1.90809 0.00000 0.00008 0.00002 0.00010 1.90819 A26 2.98541 -0.00001 -0.00053 -0.00018 -0.00071 2.98470 A27 1.85686 0.00000 0.00012 0.00004 0.00016 1.85703 A28 1.84725 0.00000 0.00000 -0.00003 -0.00004 1.84722 A29 1.99877 0.00000 -0.00001 0.00003 0.00002 1.99878 A30 1.87680 0.00000 -0.00003 -0.00004 -0.00007 1.87672 A31 1.93500 0.00001 -0.00008 0.00001 -0.00007 1.93493 A32 1.94226 0.00000 0.00001 0.00000 0.00000 1.94227 A33 2.25149 0.00000 -0.00060 -0.00048 -0.00108 2.25041 A34 2.63551 0.00000 0.00006 0.00028 0.00034 2.63585 A35 1.02555 -0.00001 -0.00003 -0.00003 -0.00006 1.02549 A36 1.91347 0.00000 0.00005 -0.00001 0.00004 1.91351 A37 1.92159 0.00000 -0.00001 0.00001 0.00001 1.92159 A38 1.93751 0.00000 0.00001 -0.00002 -0.00002 1.93749 A39 1.87134 0.00000 0.00010 -0.00001 0.00010 1.87144 A40 1.92017 0.00000 -0.00002 0.00000 -0.00003 1.92015 A41 1.89856 0.00001 -0.00014 0.00003 -0.00010 1.89845 A42 2.36231 -0.00001 0.00075 0.00043 0.00118 2.36349 A43 1.93306 0.00000 -0.00002 -0.00001 -0.00003 1.93303 A44 1.93354 0.00000 -0.00006 0.00003 -0.00004 1.93351 A45 1.94487 0.00000 0.00006 -0.00001 0.00004 1.94491 A46 1.88179 0.00000 -0.00003 0.00000 -0.00003 1.88176 A47 1.88412 0.00000 0.00004 0.00000 0.00004 1.88415 A48 1.88420 0.00000 0.00001 0.00000 0.00001 1.88421 A49 2.40058 -0.00002 0.00004 0.00020 0.00025 2.40082 A50 1.70930 0.00000 -0.00001 -0.00020 -0.00020 1.70910 A51 2.16310 0.00001 -0.00005 0.00001 -0.00004 2.16306 A52 2.00256 0.00001 -0.00010 -0.00020 -0.00030 2.00227 A53 1.16406 0.00001 -0.00002 -0.00009 -0.00010 1.16395 A54 2.12992 0.00000 -0.00097 -0.00038 -0.00135 2.12857 A55 1.66929 0.00000 -0.00007 0.00027 0.00020 1.66949 A56 1.88262 0.00000 0.00000 0.00001 0.00000 1.88263 A57 2.03512 0.00001 -0.00001 0.00002 0.00001 2.03513 A58 1.77916 0.00000 -0.00004 0.00002 -0.00002 1.77915 A59 2.09950 -0.00001 -0.00001 -0.00003 -0.00004 2.09946 A60 1.81446 0.00000 0.00003 -0.00001 0.00002 1.81448 A61 1.80729 0.00000 0.00003 0.00000 0.00003 1.80732 A62 1.87682 0.00000 0.00010 -0.00001 0.00009 1.87691 A63 2.04041 0.00000 -0.00009 0.00001 -0.00008 2.04033 A64 1.78507 0.00001 0.00004 0.00003 0.00007 1.78514 A65 2.09828 0.00000 -0.00005 0.00001 -0.00004 2.09824 A66 1.81088 0.00000 -0.00005 -0.00001 -0.00006 1.81083 A67 1.80751 0.00000 0.00005 -0.00002 0.00003 1.80754 A68 1.58715 0.00000 0.00010 0.00011 0.00021 1.58736 D1 -3.10099 0.00000 -0.00034 0.00029 -0.00005 -3.10103 D2 -1.01096 0.00000 -0.00044 0.00032 -0.00013 -1.01108 D3 1.08805 0.00000 -0.00035 0.00031 -0.00005 1.08800 D4 1.12227 0.00000 -0.00027 0.00034 0.00006 1.12234 D5 -3.07088 0.00000 -0.00038 0.00036 -0.00002 -3.07090 D6 -0.97187 0.00000 -0.00029 0.00035 0.00006 -0.97181 D7 -1.01685 0.00000 -0.00040 0.00026 -0.00014 -1.01699 D8 1.07318 0.00000 -0.00050 0.00029 -0.00022 1.07296 D9 -3.11100 -0.00001 -0.00041 0.00027 -0.00014 -3.11114 D10 1.15532 0.00000 -0.00022 -0.00025 -0.00047 1.15484 D11 -3.03031 0.00000 -0.00021 -0.00026 -0.00048 -3.03079 D12 -0.93975 0.00000 -0.00019 -0.00031 -0.00050 -0.94025 D13 -3.06315 -0.00001 -0.00029 -0.00030 -0.00059 -3.06374 D14 -0.96559 -0.00001 -0.00028 -0.00031 -0.00059 -0.96618 D15 1.12497 -0.00001 -0.00025 -0.00036 -0.00061 1.12436 D16 -0.92155 0.00000 -0.00025 -0.00026 -0.00051 -0.92206 D17 1.17601 0.00000 -0.00024 -0.00027 -0.00052 1.17550 D18 -3.01661 0.00000 -0.00021 -0.00032 -0.00054 -3.01715 D19 -2.98520 0.00000 0.00015 -0.00016 -0.00001 -2.98522 D20 -0.86941 0.00000 0.00021 -0.00019 0.00002 -0.86939 D21 1.21431 0.00000 0.00039 -0.00020 0.00018 1.21450 D22 1.22696 0.00000 0.00021 -0.00016 0.00005 1.22701 D23 -2.94043 0.00000 0.00027 -0.00019 0.00008 -2.94035 D24 -0.85670 0.00000 0.00044 -0.00020 0.00024 -0.85646 D25 -0.88388 0.00001 0.00026 -0.00012 0.00015 -0.88374 D26 1.23191 0.00000 0.00033 -0.00015 0.00018 1.23209 D27 -2.96755 0.00000 0.00050 -0.00016 0.00034 -2.96721 D28 0.97546 0.00000 -0.00045 -0.00040 -0.00085 0.97460 D29 -1.01763 0.00000 -0.00048 -0.00035 -0.00083 -1.01846 D30 3.11940 0.00000 -0.00048 -0.00034 -0.00082 3.11858 D31 3.05818 0.00000 -0.00048 -0.00038 -0.00086 3.05732 D32 1.06509 0.00000 -0.00050 -0.00033 -0.00083 1.06426 D33 -1.08107 0.00000 -0.00051 -0.00032 -0.00082 -1.08189 D34 -1.12561 0.00000 -0.00051 -0.00041 -0.00092 -1.12653 D35 -3.11870 0.00000 -0.00053 -0.00036 -0.00089 -3.11959 D36 1.01833 0.00000 -0.00054 -0.00035 -0.00088 1.01745 D37 0.47631 0.00000 0.00155 -0.00033 0.00122 0.47754 D38 -1.61682 -0.00001 0.00163 -0.00036 0.00127 -1.61555 D39 2.56918 0.00000 0.00154 -0.00034 0.00120 2.57038 D40 0.05782 0.00000 -0.00134 0.00033 -0.00101 0.05681 D41 -1.36925 -0.00001 -0.00176 -0.00015 -0.00191 -1.37116 D42 -0.18267 0.00000 0.00106 0.00303 0.00410 -0.17857 D43 1.93777 0.00000 0.00106 0.00304 0.00410 1.94187 D44 -2.25510 0.00000 0.00089 0.00308 0.00397 -2.25114 D45 -0.68314 0.00000 -0.00163 -0.00336 -0.00500 -0.68813 D46 1.23101 -0.00001 -0.00036 0.00007 -0.00029 1.23072 D47 -0.42434 0.00000 0.00078 0.00078 0.00156 -0.42279 D48 -3.07934 0.00000 -0.00031 0.00003 -0.00028 -3.07962 D49 1.54849 0.00000 0.00082 0.00074 0.00156 1.55005 D50 -0.95251 0.00000 -0.00038 0.00001 -0.00037 -0.95288 D51 -2.60787 0.00000 0.00076 0.00071 0.00147 -2.60640 D52 1.18201 0.00000 0.00016 0.00001 0.00016 1.18218 D53 -0.87269 0.00001 0.00000 0.00001 0.00001 -0.87268 D54 -2.97607 0.00000 0.00017 -0.00002 0.00015 -2.97592 D55 -3.00004 0.00000 0.00025 0.00008 0.00033 -2.99971 D56 1.22844 0.00000 0.00009 0.00009 0.00018 1.22862 D57 -0.87494 0.00000 0.00026 0.00006 0.00032 -0.87462 D58 -0.91200 0.00000 0.00016 0.00003 0.00019 -0.91180 D59 -2.96670 0.00000 0.00000 0.00004 0.00005 -2.96665 D60 1.21310 0.00000 0.00017 0.00001 0.00018 1.21328 D61 0.72215 0.00000 0.00019 -0.00026 -0.00007 0.72208 D62 -2.57856 0.00000 0.00007 -0.00010 -0.00003 -2.57858 D63 -3.01980 0.00000 0.00019 0.00003 0.00022 -3.01959 D64 -0.03733 0.00000 0.00007 0.00020 0.00026 -0.03706 D65 -0.08915 0.00000 -0.00032 -0.00069 -0.00101 -0.09016 D66 2.04948 0.00000 -0.00136 -0.00121 -0.00257 2.04691 D67 -2.09776 0.00001 0.00096 0.00032 0.00128 -2.09648 D68 0.04088 0.00000 -0.00007 -0.00021 -0.00029 0.04059 D69 -1.55145 0.00000 -0.00021 -0.00026 -0.00048 -1.55192 D70 2.65115 0.00000 -0.00034 -0.00025 -0.00059 2.65056 D71 0.57523 0.00000 -0.00030 -0.00026 -0.00056 0.57467 D72 1.04777 0.00000 0.00014 0.00003 0.00017 1.04794 D73 3.13509 0.00000 0.00005 0.00004 0.00010 3.13518 D74 -1.04995 0.00000 0.00007 0.00005 0.00011 -1.04983 D75 -3.11424 0.00000 0.00020 0.00000 0.00020 -3.11404 D76 -1.02692 0.00000 0.00011 0.00001 0.00012 -1.02680 D77 1.07123 0.00000 0.00012 0.00001 0.00014 1.07137 D78 -1.06920 0.00000 0.00023 0.00001 0.00024 -1.06895 D79 1.01812 0.00000 0.00015 0.00002 0.00017 1.01829 D80 3.11627 0.00000 0.00016 0.00003 0.00018 3.11646 D81 1.25632 0.00000 -0.00001 0.00018 0.00017 1.25649 D82 -0.06783 0.00000 -0.00006 0.00027 0.00021 -0.06762 D83 2.35736 0.00000 -0.00009 0.00025 0.00017 2.35752 D84 -1.97201 0.00000 -0.00008 0.00027 0.00019 -1.97182 D85 -3.01913 0.00000 0.00008 0.00008 0.00016 -3.01897 D86 -0.59394 0.00000 0.00005 0.00006 0.00011 -0.59383 D87 1.35988 0.00000 0.00006 0.00008 0.00014 1.36002 D88 0.05955 0.00000 -0.00010 -0.00032 -0.00042 0.05912 D89 -2.36280 0.00000 -0.00005 -0.00033 -0.00038 -2.36318 D90 1.96026 0.00000 -0.00010 -0.00032 -0.00042 1.95983 D91 3.07186 0.00000 -0.00019 -0.00016 -0.00035 3.07152 D92 0.64951 0.00000 -0.00014 -0.00016 -0.00030 0.64921 D93 -1.31061 0.00000 -0.00019 -0.00016 -0.00035 -1.31096 D94 -0.25414 0.00000 0.00018 -0.00007 0.00011 -0.25403 D95 -2.64797 -0.00001 0.00021 -0.00008 0.00013 -2.64784 D96 1.62565 -0.00001 0.00015 -0.00005 0.00010 1.62575 D97 1.09579 0.00002 0.00020 0.00041 0.00061 1.09641 D98 -2.79344 0.00001 0.00013 0.00042 0.00055 -2.79289 D99 -0.78696 0.00001 0.00014 0.00039 0.00053 -0.78644 D100 -0.05570 0.00000 0.00010 0.00028 0.00038 -0.05532 D101 2.33826 0.00000 0.00003 0.00029 0.00031 2.33857 D102 -1.93846 0.00000 0.00003 0.00026 0.00029 -1.93816 D103 -0.59237 0.00000 0.00066 0.00037 0.00103 -0.59134 D104 1.35819 0.00000 0.00077 0.00036 0.00113 1.35932 D105 -2.72048 0.00000 0.00072 0.00036 0.00108 -2.71940 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002687 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-8.188207D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545229 0.276370 -0.025063 2 6 0 -0.603342 -1.469128 0.418533 3 1 0 0.374528 -1.771369 0.798839 4 1 0 -1.357795 -1.627362 1.191435 5 1 0 -0.854033 -2.062007 -0.463191 6 6 0 -2.175734 0.802508 -0.590549 7 1 0 -2.884095 0.757410 0.238631 8 1 0 -2.122879 1.825588 -0.966793 9 1 0 -2.512549 0.142543 -1.392221 10 6 0 0.622180 0.490103 -1.385124 11 1 0 0.797004 1.550205 -1.569306 12 1 0 1.562309 -0.002871 -1.148577 13 1 0 0.191525 0.036741 -2.280443 14 6 0 -0.077423 1.234605 1.439771 15 1 0 0.868621 0.820063 1.789663 16 1 0 -0.835575 1.011414 2.197486 17 6 0 0.043037 2.744256 1.200827 18 1 0 -0.945791 3.163489 0.991698 19 1 0 0.667458 2.937026 0.326326 20 6 0 0.661771 3.442423 2.410134 21 1 0 1.662685 3.051679 2.612992 22 1 0 0.751884 4.517565 2.233248 23 1 0 0.054567 3.298081 3.309345 24 7 0 3.062410 0.969685 0.777277 25 8 0 3.146206 3.272407 -0.083560 26 8 0 2.552503 -1.120623 1.958231 27 16 0 3.947223 2.075670 0.042776 28 16 0 3.621873 -0.443071 1.255682 29 8 0 5.336692 2.165307 0.442423 30 8 0 4.970771 -0.469643 1.781343 31 9 0 4.024789 1.484276 -1.495660 32 9 0 3.744322 -1.273207 -0.168298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801921 0.000000 3 H 2.391234 1.091884 0.000000 4 H 2.400901 1.091611 1.782081 0.000000 5 H 2.399025 1.091691 1.785092 1.783389 0.000000 6 C 1.804202 2.941258 3.880603 3.122300 3.157302 7 H 2.402338 3.192440 4.162592 2.987401 3.544406 8 H 2.403313 3.883720 4.721504 4.143207 4.120312 9 H 2.399454 3.085675 4.098660 3.337858 2.910981 10 C 1.805074 2.931496 3.153614 3.878481 3.089082 11 H 2.410173 3.876706 4.101152 4.728825 4.122801 12 H 2.404573 3.048899 2.886319 4.079416 3.247846 13 H 2.384736 3.191227 3.575574 4.150129 2.966536 14 C 1.811849 2.937634 3.106595 3.145136 3.884847 15 H 2.363854 3.047469 2.818045 3.362246 4.043416 16 H 2.358880 3.061322 3.341323 2.871932 4.065151 17 C 2.817681 4.333866 4.545585 4.590584 5.164673 18 H 3.087024 4.680485 5.112070 4.812682 5.425028 19 H 2.945026 4.586680 4.741104 5.067910 5.284752 20 C 4.172640 5.448883 5.464651 5.591655 6.391589 21 H 4.420018 5.512551 5.311524 5.747830 6.476616 22 H 4.976968 6.400806 6.461471 6.579989 7.289754 23 H 4.539689 5.613904 5.666069 5.544394 6.617259 24 N 3.760252 4.417493 3.839082 5.143384 5.105727 25 O 4.754613 6.065753 5.822414 6.776384 6.678473 26 O 3.934589 3.528666 2.551713 4.016864 4.284154 27 S 4.839856 5.780521 5.304290 6.570775 6.358335 28 S 4.418443 4.427871 3.538125 5.118961 5.060554 29 O 6.195451 6.963741 6.344093 7.730557 7.550854 30 O 5.851999 5.824685 4.877013 6.460577 6.442197 31 F 4.950429 5.814321 5.402625 6.773107 6.119234 32 F 4.563107 4.391462 3.541050 5.292060 4.674830 6 7 8 9 10 6 C 0.000000 7 H 1.091489 0.000000 8 H 1.091350 1.781432 0.000000 9 H 1.091639 1.782074 1.779177 0.000000 10 C 2.925281 3.873241 3.081213 3.153946 0.000000 11 H 3.217793 4.177039 2.994091 3.600836 1.090093 12 H 3.864323 4.719415 4.117878 4.084725 1.087575 13 H 3.007666 4.040363 3.206574 2.848183 1.092061 14 C 2.951578 3.089961 3.213207 3.891351 3.003957 15 H 3.864429 4.061096 4.190251 4.692092 3.201387 16 H 3.100453 2.845710 3.511794 4.056251 3.902808 17 C 3.449979 3.666262 3.199019 4.474799 3.479045 18 H 3.096853 3.180150 2.647869 4.154988 3.905741 19 H 3.671589 4.167966 3.270082 4.568915 2.986393 20 C 4.901498 4.949534 4.666055 5.951758 4.808507 21 H 5.482235 5.619116 5.352444 6.475908 4.860993 22 H 5.508759 5.598000 5.074571 6.552966 5.415707 23 H 5.139192 4.951770 5.019449 6.217092 5.499542 24 N 5.416369 5.974623 5.537290 6.039128 3.295558 25 O 5.889013 6.541677 5.535038 6.597738 3.975674 26 O 5.705343 6.003385 6.252610 6.202892 4.183134 27 S 6.285908 6.960105 6.158564 6.893827 3.950801 28 S 6.210659 6.693516 6.564174 6.707120 4.104001 29 O 7.704596 8.342963 7.599112 8.310721 5.326618 30 O 7.636542 8.098428 7.946081 8.151464 5.464235 31 F 6.303215 7.160221 6.179807 6.674409 3.546596 32 F 6.287603 6.944415 6.683126 6.530756 3.786515 11 12 13 14 15 11 H 0.000000 12 H 1.781783 0.000000 13 H 1.778453 1.778128 0.000000 14 C 3.149408 3.304483 3.917550 0.000000 15 H 3.438155 3.129165 4.199739 1.090536 0.000000 16 H 4.140572 4.239664 4.696463 1.094870 1.762731 17 C 3.109319 3.921045 4.412701 1.533183 2.175048 18 H 3.492673 4.571343 4.666578 2.162273 3.069281 19 H 2.352334 3.408679 3.928538 2.166297 2.581348 20 C 4.408482 5.034425 5.815609 2.522394 2.702692 21 H 4.527189 4.846622 5.932948 2.776001 2.507692 22 H 4.823554 5.703321 6.384762 3.477812 3.725844 23 H 5.235219 5.748272 6.473085 2.787591 3.018724 24 N 3.312933 2.627752 4.296745 3.219881 2.420748 25 O 3.269888 3.790835 4.901629 4.106696 3.835407 26 O 4.760107 3.447043 4.987992 3.568251 2.574905 27 S 3.577540 3.380454 4.864138 4.342437 3.755789 28 S 4.464705 3.196254 4.949917 4.066113 3.075880 29 O 5.003415 4.634462 6.198188 5.583328 4.856788 30 O 5.720748 4.518840 6.292513 5.339045 4.300122 31 F 3.229298 2.897565 4.171948 5.050468 4.603902 32 F 4.315224 2.708483 4.335837 4.845693 4.060177 16 17 18 19 20 16 H 0.000000 17 C 2.183582 0.000000 18 H 2.469312 1.094199 0.000000 19 H 3.077065 1.091703 1.759710 0.000000 20 C 2.863053 1.527315 2.161948 2.144228 0.000000 21 H 3.252173 2.170709 3.073311 2.496491 1.093463 22 H 3.848948 2.170940 2.501412 2.478222 1.093315 23 H 2.693962 2.180069 2.527907 3.066659 1.094584 24 N 4.148858 3.527763 4.574323 3.132026 3.813623 25 O 5.115646 3.399743 4.232314 2.534695 3.524178 26 O 4.010224 4.669943 5.614790 4.762461 4.959887 27 S 5.352623 4.126834 5.101508 3.402821 4.273943 28 S 4.782401 4.792716 5.825849 4.584466 5.019165 29 O 6.519861 5.378954 6.384956 4.734002 5.230468 30 O 6.006693 5.911743 6.987767 5.678114 5.853812 31 F 6.122586 4.971211 5.806321 4.086782 5.513569 32 F 5.638429 5.631520 6.559498 5.238111 6.195772 21 22 23 24 25 21 H 0.000000 22 H 1.767084 0.000000 23 H 1.769651 1.769570 0.000000 24 N 3.108662 4.477258 4.569455 0.000000 25 O 3.085604 3.556795 4.590283 2.459795 0.000000 26 O 4.316085 5.925118 5.252632 2.454392 4.880585 27 S 3.574593 4.579433 5.226618 1.595490 1.445603 28 S 4.230128 5.813809 5.562322 1.593031 3.978015 29 O 4.358366 5.455331 6.115821 2.591138 2.510092 30 O 4.902528 6.547936 6.379624 2.592615 4.561780 31 F 4.991724 5.815281 6.491581 2.521353 2.441996 32 F 5.547379 6.946592 6.826783 2.527781 4.585578 26 27 28 29 30 26 O 0.000000 27 S 3.978756 0.000000 28 S 1.447827 2.814436 0.000000 29 O 4.565820 1.448578 3.225776 0.000000 30 O 2.510594 3.247905 1.447948 2.978181 0.000000 31 F 4.569736 1.650014 3.383325 2.437428 3.930830 32 F 2.442506 3.361651 1.652827 3.838228 2.439465 31 32 31 F 0.000000 32 F 3.073152 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628473 -0.453818 -0.368574 2 6 0 -2.736192 -2.199111 0.066478 3 1 0 -1.754388 -2.543548 0.397589 4 1 0 -3.458762 -2.333126 0.873663 5 1 0 -3.052472 -2.774231 -0.805870 6 6 0 -4.261368 0.142102 -0.851976 7 1 0 -4.930661 0.118815 0.009913 8 1 0 -4.185014 1.165250 -1.223977 9 1 0 -4.662511 -0.497233 -1.640653 10 6 0 -1.519482 -0.276200 -1.781684 11 1 0 -1.310744 0.777468 -1.967465 12 1 0 -0.589938 -0.808522 -1.593535 13 1 0 -2.010357 -0.704568 -2.658120 14 6 0 -2.052890 0.472873 1.078058 15 1 0 -1.108857 0.017757 1.379621 16 1 0 -2.782511 0.274227 1.869849 17 6 0 -1.882769 1.978343 0.842970 18 1 0 -2.862604 2.438725 0.684086 19 1 0 -1.293416 2.152926 -0.059249 20 6 0 -1.179285 2.641188 2.025527 21 1 0 -0.186530 2.208836 2.177746 22 1 0 -1.054133 3.713233 1.851188 23 1 0 -1.748312 2.514099 2.951901 24 7 0 1.038466 0.087178 0.264180 25 8 0 1.174555 2.391583 -0.585405 26 8 0 0.500976 -1.990441 1.455249 27 16 0 1.931441 1.162587 -0.505029 28 16 0 1.562277 -1.350793 0.706454 29 8 0 3.340867 1.192971 -0.171903 30 8 0 2.932498 -1.435910 1.166672 31 9 0 1.911544 0.581074 -2.049048 32 9 0 1.582937 -2.173583 -0.726873 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015281 0.2832382 0.2393187 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0191153674 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1848.9479524887 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1848.9715999968 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000032 -0.000029 Ang= -0.01 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17816907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2425. Iteration 1 A*A^-1 deviation from orthogonality is 6.22D-15 for 2437 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-12 for 2031 2002. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405823 A.U. after 6 cycles NFock= 6 Conv=0.62D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000013794 0.000003170 0.000011568 2 6 0.000002852 0.000039067 0.000016895 3 1 0.000001786 -0.000042955 -0.000012236 4 1 -0.000011342 0.000003192 -0.000000742 5 1 -0.000012234 0.000002787 -0.000000946 6 6 -0.000003635 -0.000005038 0.000011534 7 1 -0.000000194 0.000009967 0.000001150 8 1 0.000005318 0.000013229 0.000002519 9 1 -0.000002213 0.000017276 -0.000000256 10 6 -0.000021709 -0.000009047 -0.000020361 11 1 0.000010114 0.000005105 0.000001059 12 1 0.000007897 0.000031059 -0.000004112 13 1 -0.000006717 -0.000013107 0.000011646 14 6 0.000009905 0.000005567 -0.000010141 15 1 -0.000022825 -0.000001836 0.000014851 16 1 -0.000001879 0.000006589 0.000001978 17 6 0.000017261 0.000017133 0.000023685 18 1 0.000007505 0.000003876 -0.000001335 19 1 -0.000007834 -0.000001303 -0.000025787 20 6 0.000007404 -0.000000085 -0.000011219 21 1 0.000008218 -0.000004732 0.000001728 22 1 0.000011539 0.000001527 0.000002331 23 1 0.000008012 0.000001223 0.000000040 24 7 0.000036098 -0.000008195 -0.000016054 25 8 0.000017692 -0.000038275 0.000011305 26 8 -0.000021387 0.000033866 0.000004655 27 16 -0.000017944 0.000000726 0.000020255 28 16 -0.000003007 -0.000019152 -0.000019503 29 8 -0.000005529 -0.000010664 -0.000010800 30 8 0.000008833 -0.000023179 -0.000009825 31 9 -0.000000812 -0.000010230 -0.000009518 32 9 -0.000007381 -0.000007562 0.000015639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042955 RMS 0.000014202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028864 RMS 0.000006230 Search for a local minimum. Step number 38 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= 9.04D-09 DEPred=-8.19D-08 R=-1.10D-01 Trust test=-1.10D-01 RLast= 1.14D-02 DXMaxT set to 2.76D-01 ITU= -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00080 0.00088 0.00184 0.00251 Eigenvalues --- 0.00366 0.00463 0.00559 0.00686 0.00890 Eigenvalues --- 0.01395 0.01632 0.02004 0.02427 0.02753 Eigenvalues --- 0.03388 0.03645 0.04027 0.04327 0.04518 Eigenvalues --- 0.04821 0.04947 0.05262 0.05475 0.05496 Eigenvalues --- 0.05612 0.05624 0.06105 0.06165 0.06285 Eigenvalues --- 0.06675 0.06812 0.06975 0.07484 0.08258 Eigenvalues --- 0.08784 0.08891 0.09732 0.10777 0.10881 Eigenvalues --- 0.11109 0.11484 0.12255 0.12881 0.13732 Eigenvalues --- 0.14246 0.14565 0.15632 0.15791 0.15972 Eigenvalues --- 0.16019 0.16067 0.16085 0.16187 0.16857 Eigenvalues --- 0.16953 0.18424 0.19297 0.21255 0.23114 Eigenvalues --- 0.24748 0.25118 0.25185 0.26408 0.29434 Eigenvalues --- 0.29809 0.30076 0.32631 0.33657 0.34087 Eigenvalues --- 0.34274 0.34372 0.34535 0.34623 0.34651 Eigenvalues --- 0.34676 0.34699 0.34701 0.34724 0.34774 Eigenvalues --- 0.35021 0.35733 0.37923 0.40884 0.44815 Eigenvalues --- 0.51166 0.81185 0.94986 0.98916 1.01446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.84475873D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.02873 -1.15746 -0.14630 0.21536 0.05967 Iteration 1 RMS(Cart)= 0.00059092 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40514 0.00000 0.00002 0.00000 0.00002 3.40515 R2 3.40945 -0.00001 0.00008 -0.00001 0.00006 3.40951 R3 3.41109 0.00001 -0.00003 0.00001 -0.00003 3.41107 R4 3.42390 -0.00001 0.00000 0.00000 0.00000 3.42390 R5 2.06336 0.00001 -0.00001 0.00000 -0.00001 2.06335 R6 2.06285 0.00000 -0.00001 0.00000 0.00000 2.06284 R7 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R8 4.82204 0.00000 0.00011 0.00029 0.00040 4.82244 R9 2.06262 0.00000 -0.00001 0.00000 -0.00001 2.06261 R10 2.06235 0.00000 0.00000 0.00000 0.00000 2.06235 R11 2.06290 0.00000 -0.00001 0.00000 -0.00001 2.06289 R12 2.05998 0.00001 -0.00002 0.00000 -0.00002 2.05996 R13 2.05522 0.00001 -0.00002 0.00000 -0.00002 2.05520 R14 2.06370 0.00000 0.00000 0.00000 0.00000 2.06370 R15 5.11829 0.00001 -0.00011 -0.00051 -0.00062 5.11767 R16 2.06082 0.00000 -0.00001 0.00000 -0.00001 2.06080 R17 2.06900 0.00000 0.00000 0.00000 0.00000 2.06900 R18 2.89730 0.00000 0.00006 -0.00001 0.00006 2.89735 R19 4.57455 0.00002 0.00076 0.00074 0.00150 4.57605 R20 4.86587 0.00000 0.00028 -0.00050 -0.00022 4.86564 R21 2.06774 0.00000 -0.00001 0.00000 -0.00001 2.06773 R22 2.06302 0.00000 -0.00002 0.00000 -0.00002 2.06300 R23 2.88621 -0.00001 0.00002 -0.00001 0.00000 2.88621 R24 4.78988 0.00000 -0.00153 -0.00045 -0.00198 4.78790 R25 2.06634 0.00000 -0.00001 0.00001 0.00000 2.06634 R26 2.06607 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 -0.00001 0.00000 -0.00001 2.06846 R28 3.01504 -0.00003 0.00005 -0.00004 0.00001 3.01505 R29 3.01039 -0.00001 -0.00005 -0.00001 -0.00006 3.01033 R30 2.73179 -0.00003 0.00005 -0.00001 0.00004 2.73184 R31 2.73600 0.00000 -0.00002 0.00000 -0.00002 2.73597 R32 2.73742 -0.00001 -0.00001 0.00000 -0.00001 2.73740 R33 3.11807 0.00001 -0.00010 0.00002 -0.00008 3.11800 R34 2.73622 0.00001 -0.00001 0.00000 -0.00001 2.73622 R35 3.12339 -0.00002 -0.00003 -0.00003 -0.00006 3.12333 A1 1.90763 0.00000 -0.00001 0.00001 0.00000 1.90763 A2 1.89763 0.00000 -0.00010 -0.00003 -0.00013 1.89750 A3 1.89822 0.00000 0.00018 0.00000 0.00017 1.89840 A4 1.88998 0.00000 -0.00007 0.00001 -0.00007 1.88991 A5 1.90975 0.00000 -0.00014 0.00001 -0.00013 1.90962 A6 1.96011 0.00000 0.00015 0.00000 0.00015 1.96026 A7 1.90181 0.00002 0.00004 0.00003 0.00007 1.90188 A8 1.91454 0.00000 0.00003 0.00001 0.00003 1.91457 A9 1.91203 0.00000 -0.00007 -0.00001 -0.00008 1.91195 A10 1.90947 0.00000 -0.00002 0.00000 -0.00002 1.90945 A11 1.91414 -0.00001 0.00000 -0.00001 -0.00002 1.91413 A12 1.91179 0.00000 0.00003 -0.00002 0.00001 1.91180 A13 2.59073 -0.00003 -0.00019 -0.00009 -0.00029 2.59044 A14 1.91384 0.00000 0.00002 0.00001 0.00002 1.91386 A15 1.91523 -0.00001 -0.00005 -0.00001 -0.00006 1.91516 A16 1.90997 0.00000 0.00000 0.00001 0.00002 1.90998 A17 1.90929 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-1.37116 -0.00001 -0.00167 -0.00029 -0.00197 -1.37313 D42 -0.17857 0.00000 0.00213 0.00314 0.00527 -0.17330 D43 1.94187 0.00000 0.00218 0.00317 0.00535 1.94722 D44 -2.25114 0.00001 0.00207 0.00322 0.00529 -2.24584 D45 -0.68813 0.00000 -0.00276 -0.00328 -0.00604 -0.69417 D46 1.23072 0.00000 -0.00049 0.00025 -0.00024 1.23049 D47 -0.42279 0.00000 0.00096 0.00077 0.00173 -0.42105 D48 -3.07962 0.00000 -0.00045 0.00024 -0.00021 -3.07984 D49 1.55005 0.00000 0.00100 0.00076 0.00176 1.55181 D50 -0.95288 0.00000 -0.00054 0.00025 -0.00029 -0.95317 D51 -2.60640 0.00000 0.00091 0.00077 0.00168 -2.60471 D52 1.18218 0.00000 0.00010 0.00025 0.00035 1.18253 D53 -0.87268 0.00001 -0.00003 0.00028 0.00025 -0.87242 D54 -2.97592 0.00000 0.00006 0.00030 0.00036 -2.97557 D55 -2.99971 0.00000 0.00026 0.00025 0.00051 -2.99920 D56 1.22862 0.00001 0.00013 0.00028 0.00041 1.22904 D57 -0.87462 0.00000 0.00021 0.00030 0.00052 -0.87411 D58 -0.91180 0.00000 0.00013 0.00025 0.00038 -0.91142 D59 -2.96665 0.00001 0.00001 0.00028 0.00029 -2.96637 D60 1.21328 0.00000 0.00009 0.00030 0.00039 1.21367 D61 0.72208 0.00000 0.00032 -0.00026 0.00006 0.72214 D62 -2.57858 0.00000 0.00035 -0.00018 0.00016 -2.57842 D63 -3.01959 0.00000 0.00012 0.00008 0.00021 -3.01938 D64 -0.03706 0.00000 0.00015 0.00015 0.00031 -0.03676 D65 -0.09016 0.00000 -0.00051 -0.00066 -0.00117 -0.09133 D66 2.04691 0.00000 -0.00162 -0.00099 -0.00261 2.04430 D67 -2.09648 0.00000 0.00094 0.00016 0.00111 -2.09537 D68 0.04059 0.00000 -0.00017 -0.00017 -0.00034 0.04026 D69 -1.55192 0.00000 -0.00005 -0.00067 -0.00072 -1.55264 D70 2.65056 0.00001 -0.00014 -0.00064 -0.00078 2.64977 D71 0.57467 0.00000 -0.00012 -0.00068 -0.00080 0.57388 D72 1.04794 0.00000 0.00013 -0.00005 0.00009 1.04802 D73 3.13518 0.00000 0.00010 -0.00006 0.00005 3.13523 D74 -1.04983 0.00000 0.00010 -0.00005 0.00006 -1.04978 D75 -3.11404 0.00000 0.00013 -0.00002 0.00011 -3.11394 D76 -1.02680 0.00000 0.00010 -0.00003 0.00007 -1.02673 D77 1.07137 0.00000 0.00010 -0.00002 0.00008 1.07145 D78 -1.06895 0.00000 0.00017 -0.00001 0.00016 -1.06879 D79 1.01829 0.00000 0.00014 -0.00002 0.00012 1.01841 D80 3.11646 0.00000 0.00014 -0.00001 0.00014 3.11659 D81 1.25649 0.00001 0.00008 0.00053 0.00061 1.25709 D82 -0.06762 0.00000 0.00010 0.00007 0.00017 -0.06745 D83 2.35752 0.00000 0.00005 0.00007 0.00012 2.35764 D84 -1.97182 0.00000 0.00009 0.00006 0.00015 -1.97167 D85 -3.01897 0.00000 0.00007 0.00000 0.00007 -3.01890 D86 -0.59383 0.00000 0.00003 0.00000 0.00002 -0.59381 D87 1.36002 0.00000 0.00006 -0.00001 0.00005 1.36007 D88 0.05912 0.00000 -0.00025 -0.00025 -0.00050 0.05862 D89 -2.36318 0.00000 -0.00019 -0.00026 -0.00045 -2.36363 D90 1.95983 0.00000 -0.00022 -0.00025 -0.00047 1.95936 D91 3.07152 0.00000 -0.00024 -0.00018 -0.00042 3.07110 D92 0.64921 -0.00001 -0.00018 -0.00018 -0.00037 0.64884 D93 -1.31096 0.00000 -0.00021 -0.00018 -0.00039 -1.31135 D94 -0.25403 -0.00001 -0.00003 -0.00011 -0.00014 -0.25416 D95 -2.64784 -0.00001 0.00000 -0.00009 -0.00009 -2.64793 D96 1.62575 0.00000 -0.00003 -0.00011 -0.00014 1.62561 D97 1.09641 0.00001 0.00060 0.00035 0.00096 1.09736 D98 -2.79289 0.00002 0.00052 0.00035 0.00087 -2.79202 D99 -0.78644 0.00001 0.00050 0.00037 0.00087 -0.78557 D100 -0.05532 0.00000 0.00022 0.00022 0.00044 -0.05488 D101 2.33857 0.00000 0.00014 0.00021 0.00036 2.33893 D102 -1.93816 0.00000 0.00012 0.00023 0.00036 -1.93780 D103 -0.59134 0.00000 0.00068 0.00018 0.00086 -0.59048 D104 1.35932 0.00000 0.00072 0.00015 0.00087 1.36019 D105 -2.71940 0.00000 0.00070 0.00018 0.00088 -2.71852 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002471 0.001800 NO RMS Displacement 0.000591 0.001200 YES Predicted change in Energy=-6.424804D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545074 0.276415 -0.024993 2 6 0 -0.602719 -1.469210 0.418198 3 1 0 0.375191 -1.771343 0.798469 4 1 0 -1.357170 -1.627872 1.191011 5 1 0 -0.853206 -2.061884 -0.463724 6 6 0 -2.175714 0.802223 -0.590506 7 1 0 -2.884296 0.756103 0.238422 8 1 0 -2.123197 1.825646 -0.965863 9 1 0 -2.511960 0.142812 -1.392867 10 6 0 0.622223 0.490530 -1.385071 11 1 0 0.796735 1.550665 -1.569311 12 1 0 1.562489 -0.002170 -1.148540 13 1 0 0.191645 0.037074 -2.280380 14 6 0 -0.077779 1.234724 1.439955 15 1 0 0.867888 0.819998 1.790627 16 1 0 -0.836478 1.011938 2.197240 17 6 0 0.043377 2.744315 1.200801 18 1 0 -0.945207 3.163959 0.991365 19 1 0 0.668168 2.936668 0.326487 20 6 0 0.662123 3.442378 2.410164 21 1 0 1.662851 3.051279 2.613249 22 1 0 0.752693 4.517461 2.233161 23 1 0 0.054686 3.298379 3.309270 24 7 0 3.062164 0.969684 0.777408 25 8 0 3.145746 3.272244 -0.083833 26 8 0 2.552384 -1.119977 1.959453 27 16 0 3.946805 2.075502 0.042441 28 16 0 3.621531 -0.443000 1.256036 29 8 0 5.336380 2.165192 0.441685 30 8 0 4.970705 -0.469624 1.780979 31 9 0 4.023895 1.483825 -1.495864 32 9 0 3.743036 -1.273804 -0.167596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801929 0.000000 3 H 2.391295 1.091878 0.000000 4 H 2.400933 1.091609 1.782063 0.000000 5 H 2.398973 1.091693 1.785079 1.783394 0.000000 6 C 1.804235 2.941292 3.880671 3.122368 3.157246 7 H 2.402383 3.192167 4.162438 2.987118 3.543922 8 H 2.403294 3.883755 4.721561 4.143150 4.120425 9 H 2.399493 3.086060 4.098973 3.338456 2.911263 10 C 1.805060 2.931355 3.153561 3.878380 3.088784 11 H 2.410204 3.876637 4.101198 4.728826 4.122516 12 H 2.404535 3.048770 2.886260 4.079316 3.247611 13 H 2.384703 3.190960 3.575385 4.149872 2.966071 14 C 1.811848 2.937823 3.106947 3.145357 3.884958 15 H 2.363984 3.047412 2.818187 3.361919 4.043453 16 H 2.358862 3.061981 3.342357 2.872667 4.065635 17 C 2.817690 4.334017 4.545672 4.591040 5.164693 18 H 3.087231 4.681033 5.112520 4.813649 5.425420 19 H 2.944900 4.586428 4.740672 5.067980 5.284367 20 C 4.172606 5.448986 5.464684 5.592077 6.391585 21 H 4.419856 5.512339 5.311231 5.747847 6.476322 22 H 4.976940 6.400895 6.461416 6.580480 7.289710 23 H 4.539746 5.614302 5.666474 5.545117 6.617566 24 N 3.759872 4.416854 3.838423 5.142847 5.104991 25 O 4.754010 6.065015 5.821701 6.775886 6.677489 26 O 3.934741 3.528754 2.551927 4.016600 4.284509 27 S 4.839240 5.779649 5.303416 6.570111 6.357222 28 S 4.418053 4.427117 3.537313 5.118165 5.059805 29 O 6.194899 6.962926 6.343265 7.729971 7.549763 30 O 5.851660 5.824036 4.876325 6.460000 6.441422 31 F 4.949423 5.812883 5.401216 6.771841 6.117474 32 F 4.561952 4.389410 3.538815 5.289923 4.672708 6 7 8 9 10 6 C 0.000000 7 H 1.091484 0.000000 8 H 1.091350 1.781431 0.000000 9 H 1.091635 1.782095 1.779157 0.000000 10 C 2.925224 3.873233 3.081493 3.153422 0.000000 11 H 3.217713 4.177226 2.994289 3.600089 1.090085 12 H 3.864273 4.719379 4.118077 4.084341 1.087566 13 H 3.007576 4.040146 3.207092 2.847514 1.092062 14 C 2.951468 3.090194 3.212614 3.891322 3.004097 15 H 3.864405 4.061073 4.190007 4.692184 3.202180 16 H 3.099849 2.845343 3.510412 4.056043 3.902900 17 C 3.450343 3.667483 3.198817 4.474894 3.478699 18 H 3.097460 3.181943 2.647543 4.155310 3.905317 19 H 3.672111 4.169247 3.270514 4.568919 2.985822 20 C 4.901812 4.950720 4.665769 5.951889 4.808202 21 H 5.482416 5.619981 5.352232 6.475893 4.860751 22 H 5.509234 5.599508 5.074482 6.553136 5.415238 23 H 5.139430 4.952868 5.018854 6.217345 5.499360 24 N 5.416142 5.974655 5.537114 6.038598 3.295332 25 O 5.888604 6.541882 5.534653 6.596708 3.974836 26 O 5.705440 6.003258 6.252617 6.203246 4.183909 27 S 6.285468 6.960112 6.158249 6.892825 3.950034 28 S 6.210341 6.693218 6.563954 6.706681 4.103994 29 O 7.704198 8.343043 7.598801 8.309756 5.325862 30 O 7.636284 8.098328 7.945870 8.150990 5.463979 31 F 6.302334 7.159640 6.179360 6.672805 3.545460 32 F 6.286520 6.943119 6.682552 6.529399 3.786105 11 12 13 14 15 11 H 0.000000 12 H 1.781776 0.000000 13 H 1.778402 1.778149 0.000000 14 C 3.149647 3.304646 3.917633 0.000000 15 H 3.439204 3.130037 4.200402 1.090529 0.000000 16 H 4.140594 4.240011 4.696432 1.094869 1.762679 17 C 3.108998 3.920495 4.412455 1.533212 2.175019 18 H 3.492011 4.570788 4.666279 2.162317 3.069248 19 H 2.351932 3.407680 3.928165 2.166301 2.581450 20 C 4.408279 5.033880 5.815381 2.522400 2.702414 21 H 4.527230 4.846099 5.932747 2.776020 2.507446 22 H 4.823133 5.702520 6.384411 3.477819 3.725632 23 H 5.235045 5.747971 6.472949 2.787573 3.018269 24 N 3.313125 2.627318 4.296476 3.220008 2.421541 25 O 3.269302 3.789735 4.900802 4.106645 3.836111 26 O 4.760967 3.448044 4.988791 3.568227 2.574787 27 S 3.577170 3.379367 4.863324 4.342491 3.756617 28 S 4.465060 3.196243 4.949831 4.066137 3.076280 29 O 5.003012 4.633415 6.197325 5.583496 4.857634 30 O 5.720843 4.518466 6.292122 5.339315 4.300735 31 F 3.228688 2.896090 4.170695 5.050229 4.604571 32 F 4.315452 2.708153 4.335278 4.845157 4.060187 16 17 18 19 20 16 H 0.000000 17 C 2.183613 0.000000 18 H 2.469241 1.094195 0.000000 19 H 3.077053 1.091690 1.759744 0.000000 20 C 2.863247 1.527318 2.161948 2.144176 0.000000 21 H 3.252479 2.170699 3.073300 2.496359 1.093461 22 H 3.849084 2.170931 2.501377 2.478196 1.093314 23 H 2.694179 2.180082 2.527952 3.066625 1.094581 24 N 4.149351 3.527272 4.573799 3.131066 3.813175 25 O 5.115700 3.399072 4.231273 2.533647 3.523826 26 O 4.010734 4.669413 5.614485 4.761640 4.958962 27 S 5.352954 4.126240 5.100684 3.401728 4.273593 28 S 4.782943 4.792203 5.825401 4.583510 5.018592 29 O 6.520440 5.378431 6.384201 4.732933 5.230181 30 O 6.007634 5.911393 6.987447 5.677164 5.853504 31 F 6.122493 4.970449 5.805268 4.085661 5.513121 32 F 5.638174 5.630743 6.558700 5.237080 6.195098 21 22 23 24 25 21 H 0.000000 22 H 1.767072 0.000000 23 H 1.769661 1.769572 0.000000 24 N 3.108283 4.476561 4.569253 0.000000 25 O 3.085782 3.556084 4.590042 2.459778 0.000000 26 O 4.314869 5.924062 5.251892 2.454340 4.880441 27 S 3.574582 4.578730 5.226489 1.595494 1.445625 28 S 4.229472 5.813018 5.562020 1.593000 3.978022 29 O 4.358400 5.454608 6.115836 2.591141 2.510102 30 O 4.902175 6.547298 6.379715 2.592545 4.561751 31 F 4.991618 5.814581 6.491267 2.521317 2.442012 32 F 5.546765 6.945828 6.826227 2.527816 4.585883 26 27 28 29 30 26 O 0.000000 27 S 3.978748 0.000000 28 S 1.447815 2.814510 0.000000 29 O 4.565807 1.448572 3.225917 0.000000 30 O 2.510595 3.247853 1.447945 2.978201 0.000000 31 F 4.569940 1.649972 3.383416 2.437412 3.930663 32 F 2.442468 3.362066 1.652793 3.838836 2.439430 31 32 31 F 0.000000 32 F 3.073710 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628127 -0.453725 -0.368564 2 6 0 -2.735362 -2.199243 0.065738 3 1 0 -1.753501 -2.543620 0.396723 4 1 0 -3.457928 -2.333848 0.872826 5 1 0 -3.051454 -2.774009 -0.806916 6 6 0 -4.261193 0.141934 -0.851833 7 1 0 -4.930736 0.117465 0.009822 8 1 0 -4.185146 1.165501 -1.222741 9 1 0 -4.661789 -0.496725 -1.641330 10 6 0 -1.519273 -0.275440 -1.781680 11 1 0 -1.310870 0.778312 -1.967313 12 1 0 -0.589568 -0.807514 -1.593677 13 1 0 -2.010092 -0.703750 -2.658177 14 6 0 -2.053019 0.472797 1.078364 15 1 0 -1.109317 0.017466 1.380613 16 1 0 -2.783166 0.274424 1.869737 17 6 0 -1.882247 1.978230 0.843309 18 1 0 -2.861849 2.439027 0.684220 19 1 0 -1.292561 2.152556 -0.058726 20 6 0 -1.178732 2.640759 2.026025 21 1 0 -0.186155 2.208047 2.178369 22 1 0 -1.053155 3.712763 1.851743 23 1 0 -1.747955 2.513842 2.952300 24 7 0 1.038421 0.087182 0.264271 25 8 0 1.174212 2.391597 -0.585281 26 8 0 0.501202 -1.990036 1.456056 27 16 0 1.931159 1.162592 -0.505219 28 16 0 1.562187 -1.350789 0.706491 29 8 0 3.340682 1.192990 -0.172532 30 8 0 2.932660 -1.436027 1.165926 31 9 0 1.910750 0.581102 -2.049194 32 9 0 1.581869 -2.173944 -0.726601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015102 0.2832873 0.2393645 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.0771661097 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1849.0059979731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0296446197 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000034 0.000001 Ang= -0.01 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2429. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 2020 805. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 5.67D-12 for 2033 2004. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405833 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000035208 0.000001510 0.000001274 2 6 -0.000002159 0.000039499 0.000021255 3 1 0.000006468 -0.000041750 -0.000010515 4 1 -0.000012487 0.000003645 0.000000056 5 1 -0.000014850 0.000002003 -0.000000122 6 6 0.000007011 -0.000007573 0.000016380 7 1 -0.000000929 0.000011136 0.000001057 8 1 0.000005589 0.000013814 -0.000000296 9 1 -0.000003094 0.000015294 0.000000577 10 6 -0.000017755 -0.000000941 -0.000021442 11 1 0.000010911 0.000009182 0.000002683 12 1 0.000008930 0.000028221 -0.000009325 13 1 -0.000005029 -0.000017990 0.000014321 14 6 0.000017298 0.000017827 -0.000002906 15 1 -0.000015285 -0.000011993 0.000002873 16 1 -0.000004433 0.000006394 0.000001761 17 6 0.000017649 0.000006264 0.000032480 18 1 0.000006888 0.000002415 -0.000005435 19 1 -0.000014260 0.000002817 -0.000026872 20 6 0.000003670 0.000000138 -0.000012451 21 1 0.000008503 -0.000005745 0.000003046 22 1 0.000011417 0.000002542 0.000002833 23 1 0.000008013 0.000001378 0.000001778 24 7 0.000024174 0.000004141 -0.000026857 25 8 0.000042344 -0.000056615 0.000004713 26 8 -0.000028205 0.000022019 0.000007725 27 16 -0.000042956 0.000014879 0.000043260 28 16 0.000010289 -0.000001368 -0.000000452 29 8 -0.000000623 -0.000010805 -0.000011008 30 8 0.000013393 -0.000028144 -0.000009242 31 9 0.000003200 -0.000013038 -0.000025987 32 9 -0.000008475 -0.000009158 0.000004839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056615 RMS 0.000016793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052484 RMS 0.000007398 Search for a local minimum. Step number 39 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.02D-07 DEPred=-6.42D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 1.34D-02 DXMaxT set to 2.76D-01 ITU= 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00075 0.00090 0.00179 0.00235 Eigenvalues --- 0.00360 0.00454 0.00548 0.00739 0.00919 Eigenvalues --- 0.01381 0.01598 0.01913 0.02358 0.02731 Eigenvalues --- 0.03241 0.03690 0.04022 0.04111 0.04523 Eigenvalues --- 0.04789 0.04940 0.05255 0.05468 0.05494 Eigenvalues --- 0.05572 0.05624 0.06091 0.06145 0.06314 Eigenvalues --- 0.06676 0.06845 0.06877 0.07467 0.08261 Eigenvalues --- 0.08743 0.08961 0.09742 0.10800 0.10900 Eigenvalues --- 0.11042 0.11490 0.12248 0.12800 0.13735 Eigenvalues --- 0.14351 0.14546 0.15261 0.15777 0.15925 Eigenvalues --- 0.15995 0.16056 0.16079 0.16187 0.16656 Eigenvalues --- 0.16981 0.18407 0.19253 0.21312 0.23098 Eigenvalues --- 0.24759 0.25011 0.25159 0.26540 0.29417 Eigenvalues --- 0.29768 0.30310 0.32551 0.33777 0.34092 Eigenvalues --- 0.34273 0.34374 0.34537 0.34622 0.34651 Eigenvalues --- 0.34675 0.34695 0.34700 0.34718 0.34773 Eigenvalues --- 0.35034 0.35861 0.37935 0.41237 0.44892 Eigenvalues --- 0.52311 0.81244 0.97351 0.99986 1.02372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.00398018D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.31606 -1.32649 -0.65517 0.75771 -0.09210 Iteration 1 RMS(Cart)= 0.00071607 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40515 0.00000 0.00002 -0.00001 0.00001 3.40517 R2 3.40951 -0.00002 0.00004 -0.00002 0.00002 3.40953 R3 3.41107 0.00002 0.00000 0.00001 0.00001 3.41108 R4 3.42390 0.00000 -0.00002 0.00001 -0.00001 3.42389 R5 2.06335 0.00001 0.00000 0.00000 0.00000 2.06335 R6 2.06284 0.00000 0.00000 0.00000 0.00000 2.06284 R7 2.06300 0.00000 0.00001 0.00000 0.00002 2.06302 R8 4.82244 0.00000 0.00089 0.00007 0.00096 4.82340 R9 2.06261 0.00000 -0.00001 0.00000 -0.00001 2.06259 R10 2.06235 0.00001 0.00001 0.00000 0.00001 2.06237 R11 2.06289 0.00000 -0.00001 0.00000 -0.00001 2.06288 R12 2.05996 0.00001 0.00000 0.00000 -0.00001 2.05996 R13 2.05520 0.00001 -0.00002 0.00000 -0.00001 2.05519 R14 2.06370 0.00000 0.00000 0.00000 0.00000 2.06369 R15 5.11767 0.00001 -0.00059 -0.00027 -0.00086 5.11681 R16 2.06080 0.00000 -0.00001 0.00001 -0.00001 2.06079 R17 2.06900 0.00000 0.00000 0.00001 0.00001 2.06901 R18 2.89735 -0.00001 0.00006 0.00000 0.00006 2.89741 R19 4.57605 0.00001 0.00199 0.00056 0.00255 4.57860 R20 4.86564 0.00000 -0.00071 -0.00002 -0.00073 4.86491 R21 2.06773 0.00000 -0.00001 0.00000 -0.00001 2.06772 R22 2.06300 0.00001 -0.00001 0.00001 0.00000 2.06299 R23 2.88621 -0.00001 -0.00001 -0.00001 -0.00002 2.88619 R24 4.78790 0.00001 -0.00170 0.00011 -0.00160 4.78630 R25 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01505 -0.00003 -0.00005 0.00000 -0.00004 3.01500 R29 3.01033 -0.00001 -0.00009 0.00003 -0.00006 3.01028 R30 2.73184 -0.00005 0.00002 -0.00002 0.00000 2.73184 R31 2.73597 0.00001 -0.00002 0.00000 -0.00002 2.73596 R32 2.73740 -0.00001 -0.00002 0.00000 -0.00002 2.73738 R33 3.11800 0.00002 -0.00006 0.00005 -0.00001 3.11798 R34 2.73622 0.00001 0.00000 -0.00001 0.00000 2.73622 R35 3.12333 -0.00001 -0.00009 0.00002 -0.00007 3.12325 A1 1.90763 0.00000 0.00001 0.00001 0.00002 1.90765 A2 1.89750 0.00000 -0.00013 0.00000 -0.00013 1.89737 A3 1.89840 0.00000 0.00019 -0.00003 0.00016 1.89856 A4 1.88991 0.00000 -0.00009 0.00000 -0.00009 1.88982 A5 1.90962 0.00000 -0.00014 -0.00002 -0.00016 1.90946 A6 1.96026 0.00000 0.00015 0.00004 0.00019 1.96046 A7 1.90188 0.00002 0.00015 0.00002 0.00018 1.90206 A8 1.91457 0.00000 0.00004 -0.00001 0.00003 1.91460 A9 1.91195 0.00000 -0.00011 0.00000 -0.00011 1.91185 A10 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A11 1.91413 -0.00001 -0.00005 0.00001 -0.00005 1.91408 A12 1.91180 0.00000 -0.00003 -0.00002 -0.00005 1.91175 A13 2.59044 -0.00002 -0.00043 -0.00008 -0.00050 2.58994 A14 1.91386 0.00000 0.00005 0.00001 0.00007 1.91393 A15 1.91516 -0.00001 -0.00011 -0.00001 -0.00012 1.91504 A16 1.90998 0.00000 0.00004 0.00001 0.00004 1.91003 A17 1.90929 0.00000 0.00001 0.00000 0.00001 1.90930 A18 1.90998 0.00000 0.00007 0.00000 0.00007 1.91005 A19 1.90550 0.00000 -0.00006 -0.00001 -0.00007 1.90543 A20 1.92435 0.00000 0.00011 0.00001 0.00012 1.92448 A21 1.91929 0.00001 -0.00004 -0.00002 -0.00007 1.91923 A22 1.88967 -0.00001 -0.00008 -0.00002 -0.00009 1.88958 A23 1.91658 -0.00001 -0.00002 0.00000 -0.00003 1.91655 A24 1.90538 0.00001 0.00001 0.00004 0.00006 1.90544 A25 1.90823 0.00000 0.00002 -0.00001 0.00001 1.90824 A26 2.98412 -0.00001 -0.00053 -0.00011 -0.00064 2.98348 A27 1.85720 0.00000 0.00016 0.00002 0.00018 1.85738 A28 1.84720 0.00000 -0.00002 -0.00006 -0.00009 1.84711 A29 1.99877 0.00000 -0.00002 0.00004 0.00002 1.99879 A30 1.87665 0.00000 -0.00008 -0.00004 -0.00012 1.87653 A31 1.93486 0.00000 -0.00004 0.00007 0.00003 1.93488 A32 1.94227 0.00000 0.00000 -0.00003 -0.00002 1.94225 A33 2.24942 0.00000 -0.00109 -0.00030 -0.00139 2.24803 A34 2.63611 0.00000 0.00042 0.00017 0.00059 2.63670 A35 1.02533 0.00000 -0.00017 -0.00005 -0.00022 1.02511 A36 1.91354 0.00000 0.00001 -0.00003 -0.00002 1.91352 A37 1.92158 -0.00001 -0.00004 0.00005 0.00001 1.92159 A38 1.93747 -0.00001 -0.00003 -0.00001 -0.00004 1.93743 A39 1.87151 0.00000 0.00004 -0.00004 0.00000 1.87152 A40 1.92015 0.00000 0.00002 -0.00001 0.00001 1.92016 A41 1.89839 0.00001 0.00000 0.00004 0.00004 1.89843 A42 2.36412 -0.00002 0.00066 0.00009 0.00074 2.36486 A43 1.93302 0.00000 0.00000 -0.00001 -0.00002 1.93300 A44 1.93349 0.00001 0.00001 0.00002 0.00003 1.93352 A45 1.94493 0.00000 0.00000 0.00000 0.00000 1.94493 A46 1.88174 0.00000 -0.00001 0.00000 -0.00001 1.88173 A47 1.88417 0.00000 0.00000 0.00000 0.00000 1.88418 A48 1.88422 0.00000 0.00000 0.00000 0.00000 1.88422 A49 2.40092 -0.00001 0.00016 0.00011 0.00027 2.40119 A50 1.70889 0.00000 -0.00036 -0.00009 -0.00044 1.70844 A51 2.16319 0.00000 0.00019 -0.00002 0.00017 2.16336 A52 2.00212 0.00001 -0.00012 -0.00016 -0.00027 2.00185 A53 1.16399 0.00001 0.00003 -0.00005 -0.00002 1.16398 A54 2.12743 0.00000 -0.00102 -0.00033 -0.00135 2.12608 A55 1.66992 0.00001 0.00064 0.00014 0.00078 1.67069 A56 1.88258 0.00000 -0.00004 0.00002 -0.00002 1.88256 A57 2.03514 0.00000 -0.00001 0.00005 0.00004 2.03518 A58 1.77914 0.00001 0.00002 -0.00001 0.00002 1.77916 A59 2.09946 0.00000 -0.00001 -0.00002 -0.00003 2.09943 A60 1.81452 -0.00001 0.00003 -0.00003 0.00000 1.81452 A61 1.80734 0.00000 0.00002 -0.00003 0.00000 1.80733 A62 1.87689 -0.00001 -0.00007 0.00001 -0.00006 1.87683 A63 2.04028 0.00001 -0.00002 0.00002 0.00001 2.04028 A64 1.78522 0.00000 0.00008 -0.00002 0.00006 1.78528 A65 2.09826 0.00000 0.00005 -0.00001 0.00004 2.09830 A66 1.81083 0.00000 0.00001 -0.00001 0.00001 1.81083 A67 1.80754 -0.00001 -0.00004 -0.00001 -0.00004 1.80749 A68 1.58757 0.00001 0.00018 0.00010 0.00028 1.58785 D1 -3.10109 -0.00001 0.00015 -0.00013 0.00002 -3.10107 D2 -1.01110 0.00000 0.00026 -0.00012 0.00015 -1.01096 D3 1.08797 0.00000 0.00019 -0.00015 0.00004 1.08800 D4 1.12243 -0.00001 0.00033 -0.00013 0.00019 1.12263 D5 -3.07076 0.00000 0.00044 -0.00012 0.00032 -3.07044 D6 -0.97169 0.00000 0.00036 -0.00016 0.00021 -0.97149 D7 -1.01710 -0.00001 0.00010 -0.00017 -0.00007 -1.01717 D8 1.07289 0.00000 0.00022 -0.00016 0.00006 1.07294 D9 -3.11123 0.00000 0.00014 -0.00019 -0.00005 -3.11128 D10 1.15419 0.00000 -0.00092 0.00012 -0.00080 1.15339 D11 -3.03146 0.00000 -0.00094 0.00012 -0.00082 -3.03228 D12 -0.94098 0.00000 -0.00106 0.00010 -0.00095 -0.94194 D13 -3.06459 0.00000 -0.00112 0.00013 -0.00100 -3.06558 D14 -0.96705 0.00000 -0.00115 0.00013 -0.00102 -0.96807 D15 1.12343 0.00000 -0.00126 0.00011 -0.00115 1.12228 D16 -0.92285 0.00000 -0.00107 0.00016 -0.00091 -0.92376 D17 1.17469 0.00000 -0.00110 0.00016 -0.00094 1.17375 D18 -3.01802 0.00000 -0.00122 0.00015 -0.00107 -3.01909 D19 -2.98544 0.00000 -0.00036 -0.00017 -0.00053 -2.98597 D20 -0.86957 0.00000 -0.00035 -0.00018 -0.00053 -0.87010 D21 1.21434 -0.00001 -0.00039 -0.00022 -0.00062 1.21372 D22 1.22690 0.00000 -0.00025 -0.00018 -0.00044 1.22647 D23 -2.94042 0.00000 -0.00024 -0.00019 -0.00043 -2.94085 D24 -0.85651 -0.00001 -0.00028 -0.00023 -0.00052 -0.85702 D25 -0.88373 0.00000 -0.00011 -0.00018 -0.00029 -0.88403 D26 1.23213 0.00000 -0.00010 -0.00019 -0.00029 1.23184 D27 -2.96714 -0.00001 -0.00015 -0.00023 -0.00038 -2.96752 D28 0.97369 0.00000 -0.00093 -0.00034 -0.00126 0.97243 D29 -1.01936 0.00000 -0.00090 -0.00027 -0.00117 -1.02053 D30 3.11770 0.00000 -0.00087 -0.00021 -0.00109 3.11661 D31 3.05644 0.00000 -0.00088 -0.00035 -0.00124 3.05520 D32 1.06338 0.00000 -0.00085 -0.00029 -0.00114 1.06224 D33 -1.08275 0.00000 -0.00083 -0.00023 -0.00106 -1.08381 D34 -1.12749 0.00000 -0.00099 -0.00035 -0.00133 -1.12883 D35 -3.12055 0.00000 -0.00096 -0.00028 -0.00124 -3.12178 D36 1.01651 0.00000 -0.00093 -0.00023 -0.00116 1.01535 D37 0.47853 0.00000 0.00031 0.00063 0.00094 0.47947 D38 -1.61463 -0.00001 0.00016 0.00063 0.00080 -1.61384 D39 2.57131 0.00000 0.00023 0.00066 0.00089 2.57220 D40 0.05601 0.00000 -0.00017 -0.00048 -0.00065 0.05536 D41 -1.37313 -0.00001 -0.00155 -0.00079 -0.00235 -1.37547 D42 -0.17330 0.00000 0.00607 0.00295 0.00902 -0.16428 D43 1.94722 0.00000 0.00616 0.00295 0.00911 1.95633 D44 -2.24584 0.00001 0.00617 0.00299 0.00917 -2.23668 D45 -0.69417 0.00000 -0.00690 -0.00307 -0.00997 -0.70414 D46 1.23049 0.00000 -0.00014 0.00011 -0.00002 1.23047 D47 -0.42105 0.00000 0.00190 0.00062 0.00252 -0.41853 D48 -3.07984 0.00000 -0.00012 0.00003 -0.00009 -3.07993 D49 1.55181 0.00000 0.00192 0.00054 0.00245 1.55426 D50 -0.95317 0.00000 -0.00020 0.00001 -0.00018 -0.95335 D51 -2.60471 0.00000 0.00184 0.00052 0.00236 -2.60235 D52 1.18253 0.00000 0.00041 -0.00007 0.00034 1.18287 D53 -0.87242 0.00001 0.00037 -0.00003 0.00034 -0.87208 D54 -2.97557 0.00000 0.00042 -0.00011 0.00031 -2.97525 D55 -2.99920 0.00000 0.00058 0.00003 0.00061 -2.99859 D56 1.22904 0.00001 0.00054 0.00007 0.00061 1.22965 D57 -0.87411 0.00000 0.00059 -0.00001 0.00058 -0.87353 D58 -0.91142 0.00000 0.00045 0.00001 0.00046 -0.91096 D59 -2.96637 0.00001 0.00042 0.00004 0.00046 -2.96591 D60 1.21367 0.00000 0.00046 -0.00003 0.00043 1.21410 D61 0.72214 0.00000 0.00001 -0.00007 -0.00006 0.72208 D62 -2.57842 0.00000 0.00001 -0.00003 -0.00002 -2.57844 D63 -3.01938 0.00000 0.00035 0.00010 0.00044 -3.01894 D64 -0.03676 0.00000 0.00035 0.00014 0.00049 -0.03627 D65 -0.09133 0.00000 -0.00145 -0.00041 -0.00186 -0.09319 D66 2.04430 0.00000 -0.00286 -0.00083 -0.00369 2.04061 D67 -2.09537 0.00000 0.00104 0.00026 0.00130 -2.09407 D68 0.04026 0.00000 -0.00038 -0.00015 -0.00053 0.03973 D69 -1.55264 0.00001 -0.00081 -0.00011 -0.00091 -1.55355 D70 2.64977 0.00001 -0.00082 -0.00008 -0.00090 2.64888 D71 0.57388 0.00000 -0.00087 -0.00006 -0.00093 0.57295 D72 1.04802 0.00000 0.00003 0.00006 0.00009 1.04812 D73 3.13523 0.00000 0.00003 0.00006 0.00009 3.13532 D74 -1.04978 0.00000 0.00004 0.00007 0.00011 -1.04967 D75 -3.11394 0.00000 0.00004 0.00000 0.00005 -3.11389 D76 -1.02673 0.00000 0.00004 0.00000 0.00004 -1.02669 D77 1.07145 0.00000 0.00004 0.00002 0.00006 1.07151 D78 -1.06879 0.00000 0.00010 -0.00002 0.00008 -1.06872 D79 1.01841 0.00000 0.00010 -0.00003 0.00007 1.01848 D80 3.11659 0.00000 0.00010 -0.00001 0.00009 3.11668 D81 1.25709 0.00000 0.00033 0.00032 0.00064 1.25774 D82 -0.06745 0.00000 -0.00013 0.00026 0.00013 -0.06732 D83 2.35764 0.00000 -0.00020 0.00030 0.00010 2.35775 D84 -1.97167 0.00000 -0.00016 0.00028 0.00013 -1.97154 D85 -3.01890 0.00000 -0.00009 0.00020 0.00011 -3.01879 D86 -0.59381 0.00000 -0.00016 0.00025 0.00008 -0.59372 D87 1.36007 0.00000 -0.00012 0.00023 0.00011 1.36017 D88 0.05862 0.00000 -0.00057 -0.00023 -0.00080 0.05783 D89 -2.36363 0.00000 -0.00055 -0.00024 -0.00079 -2.36443 D90 1.95936 0.00000 -0.00055 -0.00024 -0.00078 1.95857 D91 3.07110 0.00000 -0.00056 -0.00017 -0.00074 3.07036 D92 0.64884 -0.00001 -0.00054 -0.00019 -0.00074 0.64811 D93 -1.31135 0.00000 -0.00054 -0.00018 -0.00072 -1.31207 D94 -0.25416 0.00000 0.00021 -0.00027 -0.00006 -0.25422 D95 -2.64793 -0.00001 0.00029 -0.00035 -0.00006 -2.64799 D96 1.62561 0.00000 0.00024 -0.00028 -0.00004 1.62556 D97 1.09736 0.00001 0.00111 0.00029 0.00140 1.09876 D98 -2.79202 0.00002 0.00106 0.00032 0.00138 -2.79064 D99 -0.78557 0.00001 0.00105 0.00031 0.00135 -0.78421 D100 -0.05488 0.00000 0.00049 0.00020 0.00070 -0.05418 D101 2.33893 0.00001 0.00044 0.00024 0.00068 2.33961 D102 -1.93780 0.00001 0.00043 0.00022 0.00065 -1.93715 D103 -0.59048 0.00000 0.00085 0.00023 0.00109 -0.58939 D104 1.36019 0.00000 0.00081 0.00024 0.00105 1.36123 D105 -2.71852 0.00000 0.00086 0.00022 0.00107 -2.71745 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003247 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-7.096686D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.544969 0.276460 -0.024931 2 6 0 -0.602054 -1.469294 0.417856 3 1 0 0.375862 -1.771362 0.798166 4 1 0 -1.356597 -1.628443 1.190481 5 1 0 -0.852260 -2.061759 -0.464296 6 6 0 -2.175744 0.801888 -0.590433 7 1 0 -2.884599 0.754596 0.238186 8 1 0 -2.123570 1.825718 -0.964746 9 1 0 -2.511345 0.143181 -1.393632 10 6 0 0.622171 0.491008 -1.385084 11 1 0 0.796114 1.551178 -1.569645 12 1 0 1.562709 -0.001088 -1.148412 13 1 0 0.191803 0.037004 -2.280214 14 6 0 -0.078247 1.234849 1.440142 15 1 0 0.866879 0.819755 1.791821 16 1 0 -0.837681 1.012596 2.196853 17 6 0 0.043815 2.744367 1.200778 18 1 0 -0.944471 3.164487 0.990908 19 1 0 0.669030 2.936251 0.326667 20 6 0 0.662451 3.442245 2.410293 21 1 0 1.662917 3.050676 2.613764 22 1 0 0.753615 4.517271 2.233251 23 1 0 0.054622 3.298608 3.309193 24 7 0 3.062081 0.969810 0.777443 25 8 0 3.145598 3.272152 -0.084271 26 8 0 2.552299 -1.118867 1.961046 27 16 0 3.946610 2.075380 0.042016 28 16 0 3.621223 -0.442806 1.256428 29 8 0 5.336293 2.165092 0.440844 30 8 0 4.970793 -0.469702 1.780335 31 9 0 4.023246 1.483400 -1.496188 32 9 0 3.741317 -1.274520 -0.166748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801937 0.000000 3 H 2.391443 1.091880 0.000000 4 H 2.400963 1.091610 1.782064 0.000000 5 H 2.398903 1.091701 1.785056 1.783370 0.000000 6 C 1.804243 2.941328 3.880788 3.122365 3.157213 7 H 2.402439 3.191861 4.162290 2.986726 3.543408 8 H 2.403212 3.883774 4.721653 4.143003 4.120577 9 H 2.399529 3.086577 4.099442 3.339122 2.911699 10 C 1.805066 2.931230 3.153660 3.878290 3.088432 11 H 2.410301 3.876634 4.101514 4.728895 4.122165 12 H 2.404486 3.048775 2.886459 4.079345 3.247530 13 H 2.384633 3.190412 3.574982 4.149335 2.965203 14 C 1.811844 2.937998 3.107355 3.145624 3.885049 15 H 2.364122 3.047177 2.818215 3.361417 4.043343 16 H 2.358792 3.062699 3.343566 2.873525 4.066151 17 C 2.817728 4.334172 4.545785 4.591593 5.164713 18 H 3.087430 4.681619 5.113026 4.814754 5.425842 19 H 2.944809 4.586153 4.740241 5.068113 5.283943 20 C 4.172574 5.449036 5.464686 5.592528 6.391531 21 H 4.419700 5.512008 5.310834 5.747813 6.475922 22 H 4.976965 6.400973 6.461352 6.581046 7.289665 23 H 4.539743 5.614618 5.666837 5.545837 6.617793 24 N 3.759701 4.416381 3.837998 5.142591 5.104350 25 O 4.753733 6.064515 5.821268 6.775735 6.676667 26 O 3.934986 3.529048 2.552433 4.016579 4.285131 27 S 4.838892 5.778954 5.302775 6.569724 6.356211 28 S 4.417735 4.426392 3.536584 5.117497 5.059046 29 O 6.194604 6.962274 6.342651 7.729659 7.548757 30 O 5.851443 5.823415 4.875691 6.459603 6.440571 31 F 4.948726 5.811658 5.400087 6.770854 6.115840 32 F 4.560472 4.386864 3.536128 5.287349 4.670035 6 7 8 9 10 6 C 0.000000 7 H 1.091477 0.000000 8 H 1.091357 1.781435 0.000000 9 H 1.091628 1.782127 1.779113 0.000000 10 C 2.925140 3.873231 3.081757 3.152774 0.000000 11 H 3.217489 4.177373 2.994300 3.598990 1.090082 12 H 3.864214 4.719351 4.118205 4.083977 1.087559 13 H 3.007605 4.039992 3.207945 2.846808 1.092060 14 C 2.951302 3.090462 3.211846 3.891270 3.004295 15 H 3.864325 4.060987 4.189678 4.692256 3.203230 16 H 3.098996 2.844787 3.508616 4.055690 3.903011 17 C 3.450812 3.668975 3.198588 4.475039 3.478334 18 H 3.098152 3.184064 2.647103 4.155649 3.904765 19 H 3.672781 4.170818 3.271031 4.568967 2.985213 20 C 4.902162 4.952077 4.665400 5.952029 4.807942 21 H 5.482632 5.620966 5.351984 6.475895 4.860642 22 H 5.509846 5.601304 5.074429 6.553389 5.414833 23 H 5.139574 4.953998 5.018015 6.217513 5.499178 24 N 5.416096 5.974958 5.537037 6.038209 3.295290 25 O 5.888556 6.542579 5.534576 6.595900 3.974237 26 O 5.705588 6.003164 6.252567 6.203799 4.184935 27 S 6.285300 6.960486 6.158164 6.892000 3.949524 28 S 6.210071 6.693005 6.563723 6.706310 4.104133 29 O 7.704061 8.343479 7.598711 8.308962 5.325365 30 O 7.636130 8.098415 7.945717 8.150589 5.463823 31 F 6.301772 7.159436 6.179236 6.671400 3.544643 32 F 6.285109 6.941473 6.681705 6.527703 3.785566 11 12 13 14 15 11 H 0.000000 12 H 1.781751 0.000000 13 H 1.778433 1.778148 0.000000 14 C 3.150141 3.304677 3.917756 0.000000 15 H 3.440849 3.130964 4.201178 1.090525 0.000000 16 H 4.140756 4.240310 4.696355 1.094873 1.762601 17 C 3.108842 3.919600 4.412372 1.533244 2.175062 18 H 3.491251 4.569847 4.666102 2.162327 3.069237 19 H 2.351718 3.406242 3.928003 2.166338 2.581740 20 C 4.408391 5.033031 5.815328 2.522385 2.702176 21 H 4.527775 4.845336 5.932741 2.776017 2.507245 22 H 4.823020 5.701390 6.384339 3.477831 3.725495 23 H 5.235110 5.747396 6.472893 2.787491 3.017762 24 N 3.313822 2.626724 4.296265 3.220416 2.422890 25 O 3.269275 3.788408 4.900332 4.107020 3.837517 26 O 4.762258 3.449268 4.989616 3.568066 2.574400 27 S 3.577410 3.378139 4.862746 4.342893 3.758079 28 S 4.465859 3.196224 4.949644 4.066246 3.076868 29 O 5.003217 4.632279 6.196668 5.584012 4.859088 30 O 5.721387 4.517986 6.291547 5.339853 4.301738 31 F 3.228678 2.894632 4.169737 5.050352 4.605875 32 F 4.315890 2.707697 4.334269 4.844388 4.060096 16 17 18 19 20 16 H 0.000000 17 C 2.183627 0.000000 18 H 2.469077 1.094191 0.000000 19 H 3.077048 1.091689 1.759742 0.000000 20 C 2.863415 1.527308 2.161944 2.144195 0.000000 21 H 3.252780 2.170679 3.073286 2.496341 1.093462 22 H 3.849194 2.170946 2.501387 2.478274 1.093314 23 H 2.694319 2.180071 2.527967 3.066637 1.094581 24 N 4.150265 3.526783 4.573252 3.129982 3.812790 25 O 5.116212 3.398671 4.230397 2.532802 3.523890 26 O 4.011322 4.668520 5.613883 4.760450 4.957529 27 S 5.353715 4.125783 5.099923 3.400685 4.273495 28 S 4.783766 4.791557 5.824828 4.582350 5.017904 29 O 6.521485 5.378046 6.383522 4.731920 5.230167 30 O 6.009082 5.911112 6.987193 5.676165 5.853375 31 F 6.122811 4.969863 5.804300 4.084647 5.512949 32 F 5.637795 5.629663 6.557557 5.235743 6.194226 21 22 23 24 25 21 H 0.000000 22 H 1.767065 0.000000 23 H 1.769663 1.769571 0.000000 24 N 3.108012 4.475809 4.569231 0.000000 25 O 3.086549 3.555672 4.590253 2.459737 0.000000 26 O 4.313019 5.922450 5.250712 2.454255 4.880202 27 S 3.574960 4.578161 5.226691 1.595471 1.445626 28 S 4.228681 5.812033 5.561714 1.592969 3.978016 29 O 4.358845 5.454026 6.116235 2.591145 2.510074 30 O 4.902011 6.546726 6.380150 2.592522 4.561751 31 F 4.991914 5.814083 6.491274 2.521311 2.442009 32 F 5.546018 6.944868 6.825495 2.527820 4.586274 26 27 28 29 30 26 O 0.000000 27 S 3.978692 0.000000 28 S 1.447806 2.814593 0.000000 29 O 4.565744 1.448562 3.226108 0.000000 30 O 2.510615 3.247791 1.447945 2.978249 0.000000 31 F 4.570333 1.649965 3.383606 2.437394 3.930402 32 F 2.442437 3.362670 1.652755 3.839797 2.439359 31 32 31 F 0.000000 32 F 3.074576 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.627892 -0.453491 -0.368630 2 6 0 -2.734669 -2.199251 0.064841 3 1 0 -1.752811 -2.543682 0.395785 4 1 0 -3.457359 -2.334490 0.871713 5 1 0 -3.050508 -2.773604 -0.808186 6 6 0 -4.261083 0.141976 -0.851746 7 1 0 -4.930962 0.116182 0.009602 8 1 0 -4.185268 1.166037 -1.221357 9 1 0 -4.661077 -0.495799 -1.642252 10 6 0 -1.519176 -0.274490 -1.781772 11 1 0 -1.311308 0.779356 -1.967456 12 1 0 -0.589190 -0.806056 -1.593760 13 1 0 -2.009818 -0.703135 -2.658201 14 6 0 -2.053306 0.472778 1.078662 15 1 0 -1.110131 0.016982 1.381835 16 1 0 -2.784199 0.274822 1.869457 17 6 0 -1.881577 1.978148 0.843698 18 1 0 -2.860862 2.439493 0.684271 19 1 0 -1.291470 2.152169 -0.058120 20 6 0 -1.178142 2.640196 2.026721 21 1 0 -0.185845 2.206943 2.179359 22 1 0 -1.051928 3.712153 1.852615 23 1 0 -1.747756 2.513470 2.952781 24 7 0 1.038495 0.087202 0.264306 25 8 0 1.174288 2.391594 -0.585189 26 8 0 0.501299 -1.989296 1.457178 27 16 0 1.931134 1.162509 -0.505394 28 16 0 1.561993 -1.350821 0.706564 29 8 0 3.340747 1.192791 -0.173123 30 8 0 2.932799 -1.436502 1.164922 31 9 0 1.910235 0.581089 -2.049382 32 9 0 1.580214 -2.174504 -0.726199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014904 0.2833176 0.2394025 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1124345004 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1849.0412639501 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0649100856 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000027 0.000036 Ang= -0.01 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1520 163. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-11 for 2033 2004. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405851 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000041288 0.000001703 -0.000010031 2 6 -0.000011380 0.000029346 0.000019638 3 1 0.000007534 -0.000032396 -0.000009859 4 1 -0.000010348 0.000006027 0.000003220 5 1 -0.000016399 0.000002927 0.000002148 6 6 0.000012521 -0.000002016 0.000013379 7 1 -0.000001333 0.000011503 0.000001606 8 1 0.000003222 0.000012026 -0.000001309 9 1 -0.000004462 0.000010386 0.000002070 10 6 -0.000010623 -0.000000357 -0.000006595 11 1 0.000006278 0.000010256 0.000002796 12 1 0.000009444 0.000024706 -0.000014757 13 1 -0.000002695 -0.000014978 0.000010651 14 6 0.000021058 0.000025370 0.000007478 15 1 -0.000002646 -0.000015972 -0.000012725 16 1 -0.000004625 0.000007174 0.000001794 17 6 0.000011557 -0.000007574 0.000028654 18 1 0.000005483 0.000002855 -0.000006729 19 1 -0.000016240 0.000004113 -0.000017286 20 6 0.000004922 0.000000491 -0.000010042 21 1 0.000009696 -0.000004871 0.000002729 22 1 0.000011156 0.000002436 0.000000646 23 1 0.000009126 0.000002308 0.000002040 24 7 0.000008832 0.000012582 -0.000027785 25 8 0.000045062 -0.000054337 0.000001124 26 8 -0.000027648 0.000007433 0.000009338 27 16 -0.000047197 0.000020811 0.000041069 28 16 0.000019088 0.000009293 0.000016802 29 8 0.000007825 -0.000015566 -0.000004377 30 8 0.000010295 -0.000025093 -0.000007438 31 9 0.000004704 -0.000017765 -0.000031912 32 9 -0.000010919 -0.000012819 -0.000006337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054337 RMS 0.000016370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050454 RMS 0.000007037 Search for a local minimum. Step number 40 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -1.79D-07 DEPred=-7.10D-08 R= 2.52D+00 Trust test= 2.52D+00 RLast= 2.13D-02 DXMaxT set to 2.76D-01 ITU= 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00073 0.00086 0.00175 0.00236 Eigenvalues --- 0.00353 0.00449 0.00541 0.00804 0.00935 Eigenvalues --- 0.01322 0.01448 0.01950 0.02315 0.02689 Eigenvalues --- 0.03328 0.03800 0.03982 0.04042 0.04523 Eigenvalues --- 0.04774 0.04972 0.05248 0.05455 0.05492 Eigenvalues --- 0.05534 0.05633 0.06059 0.06132 0.06279 Eigenvalues --- 0.06671 0.06715 0.06862 0.07490 0.08253 Eigenvalues --- 0.08635 0.08954 0.09738 0.10829 0.10855 Eigenvalues --- 0.11065 0.11493 0.12257 0.12480 0.13746 Eigenvalues --- 0.14137 0.14422 0.14988 0.15786 0.15929 Eigenvalues --- 0.16018 0.16056 0.16081 0.16235 0.16566 Eigenvalues --- 0.17001 0.18408 0.19107 0.21350 0.22981 Eigenvalues --- 0.24814 0.24929 0.25155 0.26219 0.29439 Eigenvalues --- 0.29734 0.30469 0.32568 0.33837 0.34094 Eigenvalues --- 0.34275 0.34376 0.34536 0.34623 0.34650 Eigenvalues --- 0.34676 0.34693 0.34701 0.34716 0.34770 Eigenvalues --- 0.35085 0.36001 0.37488 0.41340 0.44825 Eigenvalues --- 0.51421 0.81324 0.95523 1.00219 1.00822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.72251047D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.96205 -1.19975 -0.09015 0.29703 0.03082 Iteration 1 RMS(Cart)= 0.00052005 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40517 0.00000 0.00001 0.00000 0.00001 3.40518 R2 3.40953 -0.00002 -0.00003 -0.00001 -0.00003 3.40949 R3 3.41108 0.00002 0.00004 0.00000 0.00004 3.41112 R4 3.42389 0.00000 -0.00001 0.00001 0.00000 3.42389 R5 2.06335 0.00002 0.00002 0.00000 0.00002 2.06337 R6 2.06284 0.00000 0.00000 0.00000 0.00001 2.06285 R7 2.06302 0.00000 0.00002 0.00000 0.00001 2.06303 R8 4.82340 0.00000 0.00066 0.00091 0.00157 4.82497 R9 2.06259 0.00000 -0.00001 0.00000 -0.00001 2.06258 R10 2.06237 0.00000 0.00002 0.00000 0.00002 2.06238 R11 2.06288 0.00000 -0.00001 0.00000 -0.00001 2.06287 R12 2.05996 0.00001 0.00001 0.00001 0.00001 2.05997 R13 2.05519 0.00000 0.00000 0.00000 0.00000 2.05519 R14 2.06369 0.00000 -0.00001 0.00000 -0.00001 2.06369 R15 5.11681 0.00001 -0.00045 0.00010 -0.00035 5.11646 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 2.06901 0.00000 0.00001 0.00000 0.00001 2.06902 R18 2.89741 -0.00002 0.00003 -0.00003 0.00000 2.89741 R19 4.57860 0.00000 0.00178 0.00045 0.00222 4.58082 R20 4.86491 0.00000 -0.00063 -0.00031 -0.00094 4.86397 R21 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R22 2.06299 0.00001 0.00002 -0.00001 0.00000 2.06300 R23 2.88619 0.00000 -0.00003 0.00000 -0.00003 2.88616 R24 4.78630 0.00001 -0.00022 -0.00044 -0.00065 4.78565 R25 2.06634 0.00000 0.00000 0.00000 0.00001 2.06635 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R27 2.06846 0.00000 0.00000 0.00000 0.00000 2.06846 R28 3.01500 -0.00003 -0.00009 -0.00002 -0.00010 3.01490 R29 3.01028 0.00000 -0.00004 0.00000 -0.00004 3.01024 R30 2.73184 -0.00005 -0.00003 0.00000 -0.00004 2.73180 R31 2.73596 0.00002 0.00000 0.00000 0.00000 2.73596 R32 2.73738 0.00000 -0.00001 0.00001 0.00000 2.73738 R33 3.11798 0.00003 0.00004 0.00004 0.00008 3.11806 R34 2.73622 0.00001 0.00001 0.00000 0.00001 2.73623 R35 3.12325 0.00000 -0.00006 0.00000 -0.00006 3.12320 A1 1.90765 0.00000 0.00002 -0.00001 0.00001 1.90766 A2 1.89737 0.00001 -0.00007 0.00004 -0.00003 1.89734 A3 1.89856 0.00000 0.00009 -0.00003 0.00006 1.89862 A4 1.88982 0.00000 -0.00005 0.00000 -0.00005 1.88977 A5 1.90946 0.00000 -0.00008 0.00001 -0.00008 1.90938 A6 1.96046 0.00000 0.00010 0.00000 0.00009 1.96055 A7 1.90206 0.00001 0.00018 0.00003 0.00020 1.90227 A8 1.91460 0.00000 0.00002 -0.00002 -0.00001 1.91459 A9 1.91185 0.00000 -0.00008 0.00000 -0.00008 1.91176 A10 1.90945 0.00000 0.00002 0.00000 0.00001 1.90946 A11 1.91408 -0.00001 -0.00006 0.00001 -0.00005 1.91403 A12 1.91175 0.00000 -0.00007 -0.00001 -0.00008 1.91167 A13 2.58994 -0.00002 -0.00040 -0.00036 -0.00076 2.58918 A14 1.91393 0.00000 0.00006 0.00000 0.00006 1.91399 A15 1.91504 0.00000 -0.00010 0.00001 -0.00009 1.91496 A16 1.91003 0.00000 0.00004 0.00000 0.00004 1.91007 A17 1.90930 0.00000 0.00001 0.00000 0.00000 1.90930 A18 1.91005 0.00000 0.00005 -0.00001 0.00004 1.91009 A19 1.90543 0.00000 -0.00006 0.00000 -0.00006 1.90537 A20 1.92448 0.00000 0.00011 -0.00001 0.00010 1.92458 A21 1.91923 0.00001 -0.00006 0.00003 -0.00004 1.91919 A22 1.88958 -0.00001 -0.00010 -0.00001 -0.00011 1.88947 A23 1.91655 0.00000 -0.00004 -0.00001 -0.00005 1.91651 A24 1.90544 0.00001 0.00013 0.00001 0.00014 1.90558 A25 1.90824 -0.00001 -0.00004 -0.00001 -0.00005 1.90819 A26 2.98348 -0.00002 -0.00024 -0.00010 -0.00034 2.98314 A27 1.85738 0.00000 0.00008 0.00001 0.00009 1.85746 A28 1.84711 0.00000 -0.00006 -0.00002 -0.00008 1.84703 A29 1.99879 0.00000 0.00002 -0.00001 0.00001 1.99879 A30 1.87653 0.00000 -0.00008 -0.00002 -0.00010 1.87643 A31 1.93488 0.00000 0.00007 0.00005 0.00012 1.93500 A32 1.94225 0.00000 -0.00003 -0.00001 -0.00004 1.94221 A33 2.24803 0.00000 -0.00073 -0.00038 -0.00111 2.24692 A34 2.63670 0.00000 0.00040 0.00030 0.00070 2.63740 A35 1.02511 0.00000 -0.00015 0.00000 -0.00015 1.02496 A36 1.91352 0.00000 -0.00004 -0.00001 -0.00005 1.91347 A37 1.92159 -0.00001 0.00001 -0.00001 0.00000 1.92159 A38 1.93743 0.00000 -0.00003 0.00003 0.00000 1.93743 A39 1.87152 0.00000 -0.00005 -0.00002 -0.00007 1.87145 A40 1.92016 0.00000 0.00002 0.00002 0.00004 1.92020 A41 1.89843 0.00001 0.00009 -0.00001 0.00008 1.89851 A42 2.36486 -0.00001 0.00016 0.00009 0.00026 2.36512 A43 1.93300 0.00000 0.00000 0.00001 0.00001 1.93301 A44 1.93352 0.00000 0.00005 -0.00001 0.00004 1.93356 A45 1.94493 0.00000 -0.00002 0.00001 -0.00002 1.94491 A46 1.88173 0.00000 0.00000 0.00000 0.00000 1.88173 A47 1.88418 0.00000 -0.00002 -0.00001 -0.00002 1.88415 A48 1.88422 0.00000 -0.00001 0.00000 -0.00001 1.88421 A49 2.40119 0.00000 0.00016 0.00012 0.00028 2.40147 A50 1.70844 0.00000 -0.00031 -0.00015 -0.00046 1.70798 A51 2.16336 -0.00001 0.00015 -0.00002 0.00013 2.16350 A52 2.00185 0.00001 -0.00012 -0.00001 -0.00013 2.00172 A53 1.16398 0.00000 0.00001 -0.00004 -0.00003 1.16395 A54 2.12608 0.00001 -0.00056 -0.00035 -0.00091 2.12517 A55 1.67069 0.00000 0.00058 0.00013 0.00072 1.67141 A56 1.88256 0.00000 -0.00001 0.00000 -0.00001 1.88254 A57 2.03518 0.00000 0.00003 -0.00003 0.00001 2.03519 A58 1.77916 0.00001 0.00003 0.00000 0.00003 1.77919 A59 2.09943 0.00000 -0.00001 0.00001 -0.00001 2.09942 A60 1.81452 0.00000 -0.00001 0.00002 0.00001 1.81453 A61 1.80733 0.00000 -0.00002 0.00001 -0.00001 1.80732 A62 1.87683 -0.00001 -0.00008 0.00002 -0.00007 1.87676 A63 2.04028 0.00001 0.00005 0.00001 0.00006 2.04034 A64 1.78528 -0.00001 0.00001 -0.00005 -0.00004 1.78524 A65 2.09830 0.00000 0.00005 0.00001 0.00005 2.09835 A66 1.81083 0.00000 0.00003 -0.00002 0.00001 1.81084 A67 1.80749 0.00000 -0.00005 0.00001 -0.00004 1.80745 A68 1.58785 0.00001 0.00015 -0.00004 0.00010 1.58795 D1 -3.10107 -0.00001 0.00006 -0.00038 -0.00032 -3.10139 D2 -1.01096 0.00000 0.00020 -0.00038 -0.00018 -1.01114 D3 1.08800 0.00000 0.00007 -0.00041 -0.00034 1.08766 D4 1.12263 -0.00001 0.00015 -0.00040 -0.00025 1.12238 D5 -3.07044 0.00000 0.00029 -0.00040 -0.00011 -3.07055 D6 -0.97149 -0.00001 0.00016 -0.00042 -0.00027 -0.97175 D7 -1.01717 0.00000 0.00002 -0.00040 -0.00038 -1.01755 D8 1.07294 0.00000 0.00016 -0.00040 -0.00024 1.07271 D9 -3.11128 0.00000 0.00003 -0.00042 -0.00040 -3.11168 D10 1.15339 0.00000 -0.00046 -0.00007 -0.00053 1.15286 D11 -3.03228 0.00000 -0.00048 -0.00006 -0.00054 -3.03282 D12 -0.94194 0.00000 -0.00059 -0.00006 -0.00065 -0.94258 D13 -3.06558 0.00000 -0.00057 -0.00003 -0.00060 -3.06618 D14 -0.96807 0.00000 -0.00058 -0.00002 -0.00061 -0.96868 D15 1.12228 0.00000 -0.00069 -0.00002 -0.00071 1.12156 D16 -0.92376 0.00000 -0.00053 -0.00003 -0.00056 -0.92432 D17 1.17375 0.00000 -0.00055 -0.00003 -0.00057 1.17318 D18 -3.01909 0.00000 -0.00065 -0.00002 -0.00068 -3.01976 D19 -2.98597 0.00000 -0.00046 -0.00019 -0.00065 -2.98662 D20 -0.87010 0.00000 -0.00048 -0.00018 -0.00066 -0.87077 D21 1.21372 0.00000 -0.00062 -0.00019 -0.00081 1.21291 D22 1.22647 0.00000 -0.00041 -0.00020 -0.00061 1.22586 D23 -2.94085 0.00000 -0.00043 -0.00019 -0.00063 -2.94148 D24 -0.85702 -0.00001 -0.00058 -0.00020 -0.00078 -0.85780 D25 -0.88403 0.00000 -0.00034 -0.00020 -0.00054 -0.88456 D26 1.23184 0.00000 -0.00036 -0.00020 -0.00055 1.23129 D27 -2.96752 -0.00001 -0.00050 -0.00021 -0.00071 -2.96822 D28 0.97243 0.00000 -0.00070 -0.00021 -0.00092 0.97151 D29 -1.02053 0.00000 -0.00062 -0.00018 -0.00081 -1.02134 D30 3.11661 0.00000 -0.00055 -0.00015 -0.00070 3.11590 D31 3.05520 0.00000 -0.00068 -0.00024 -0.00092 3.05428 D32 1.06224 0.00000 -0.00060 -0.00021 -0.00081 1.06144 D33 -1.08381 0.00000 -0.00053 -0.00017 -0.00070 -1.08451 D34 -1.12883 0.00000 -0.00074 -0.00024 -0.00097 -1.12980 D35 -3.12178 0.00000 -0.00066 -0.00021 -0.00086 -3.12265 D36 1.01535 0.00000 -0.00059 -0.00017 -0.00076 1.01459 D37 0.47947 0.00000 0.00022 0.00099 0.00121 0.48068 D38 -1.61384 0.00000 0.00008 0.00101 0.00109 -1.61275 D39 2.57220 0.00000 0.00019 0.00101 0.00121 2.57341 D40 0.05536 0.00000 -0.00006 -0.00077 -0.00083 0.05452 D41 -1.37547 0.00000 -0.00111 -0.00110 -0.00221 -1.37769 D42 -0.16428 0.00000 0.00602 0.00195 0.00797 -0.15631 D43 1.95633 0.00000 0.00609 0.00195 0.00804 1.96437 D44 -2.23668 0.00001 0.00621 0.00195 0.00816 -2.22852 D45 -0.70414 0.00000 -0.00644 -0.00214 -0.00858 -0.71272 D46 1.23047 0.00000 0.00013 0.00011 0.00024 1.23071 D47 -0.41853 0.00000 0.00148 0.00053 0.00201 -0.41652 D48 -3.07993 0.00000 0.00006 0.00008 0.00014 -3.07978 D49 1.55426 0.00000 0.00141 0.00051 0.00192 1.55618 D50 -0.95335 0.00000 0.00002 0.00008 0.00010 -0.95325 D51 -2.60235 0.00000 0.00137 0.00051 0.00188 -2.60047 D52 1.18287 0.00000 0.00019 0.00022 0.00041 1.18328 D53 -0.87208 0.00000 0.00027 0.00026 0.00052 -0.87156 D54 -2.97525 0.00000 0.00016 0.00026 0.00043 -2.97483 D55 -2.99859 0.00000 0.00035 0.00027 0.00062 -2.99797 D56 1.22965 0.00000 0.00043 0.00030 0.00073 1.23038 D57 -0.87353 0.00000 0.00032 0.00031 0.00063 -0.87290 D58 -0.91096 0.00000 0.00028 0.00026 0.00054 -0.91042 D59 -2.96591 0.00001 0.00036 0.00029 0.00065 -2.96525 D60 1.21410 0.00000 0.00026 0.00030 0.00056 1.21466 D61 0.72208 0.00000 -0.00005 0.00004 -0.00001 0.72207 D62 -2.57844 -0.00001 -0.00005 -0.00033 -0.00038 -2.57882 D63 -3.01894 0.00000 0.00031 0.00039 0.00070 -3.01824 D64 -0.03627 0.00000 0.00031 0.00002 0.00033 -0.03594 D65 -0.09319 0.00000 -0.00117 -0.00032 -0.00149 -0.09468 D66 2.04061 0.00000 -0.00205 -0.00076 -0.00281 2.03780 D67 -2.09407 0.00000 0.00054 0.00042 0.00096 -2.09311 D68 0.03973 0.00000 -0.00033 -0.00002 -0.00035 0.03937 D69 -1.55355 0.00000 -0.00054 -0.00032 -0.00087 -1.55442 D70 2.64888 0.00001 -0.00047 -0.00030 -0.00076 2.64811 D71 0.57295 0.00000 -0.00051 -0.00030 -0.00081 0.57213 D72 1.04812 0.00000 0.00001 -0.00001 0.00000 1.04811 D73 3.13532 0.00000 0.00004 -0.00002 0.00002 3.13534 D74 -1.04967 0.00000 0.00005 -0.00002 0.00003 -1.04964 D75 -3.11389 0.00000 -0.00005 0.00001 -0.00004 -3.11393 D76 -1.02669 0.00000 -0.00002 0.00001 -0.00001 -1.02670 D77 1.07151 0.00000 -0.00001 0.00000 -0.00001 1.07150 D78 -1.06872 0.00000 -0.00005 -0.00001 -0.00006 -1.06877 D79 1.01848 0.00000 -0.00002 -0.00001 -0.00003 1.01846 D80 3.11668 0.00000 -0.00001 -0.00001 -0.00002 3.11666 D81 1.25774 0.00000 0.00040 -0.00024 0.00016 1.25789 D82 -0.06732 0.00000 0.00000 -0.00052 -0.00052 -0.06784 D83 2.35775 0.00000 0.00000 -0.00054 -0.00054 2.35720 D84 -1.97154 0.00000 0.00001 -0.00055 -0.00054 -1.97208 D85 -3.01879 0.00000 0.00003 -0.00008 -0.00005 -3.01884 D86 -0.59372 0.00000 0.00003 -0.00010 -0.00007 -0.59379 D87 1.36017 0.00000 0.00004 -0.00010 -0.00006 1.36011 D88 0.05783 0.00000 -0.00050 -0.00003 -0.00054 0.05729 D89 -2.36443 0.00000 -0.00053 -0.00008 -0.00061 -2.36504 D90 1.95857 0.00000 -0.00050 -0.00006 -0.00056 1.95801 D91 3.07036 0.00000 -0.00050 -0.00031 -0.00081 3.06955 D92 0.64811 -0.00001 -0.00052 -0.00036 -0.00088 0.64723 D93 -1.31207 0.00000 -0.00049 -0.00035 -0.00083 -1.31291 D94 -0.25422 0.00000 -0.00004 0.00049 0.00045 -0.25377 D95 -2.64799 0.00000 -0.00007 0.00053 0.00046 -2.64753 D96 1.62556 0.00000 -0.00003 0.00051 0.00048 1.62604 D97 1.09876 0.00000 0.00091 0.00012 0.00103 1.09979 D98 -2.79064 0.00001 0.00094 0.00017 0.00110 -2.78953 D99 -0.78421 0.00001 0.00092 0.00017 0.00109 -0.78312 D100 -0.05418 0.00000 0.00044 0.00002 0.00046 -0.05372 D101 2.33961 0.00001 0.00046 0.00007 0.00053 2.34014 D102 -1.93715 0.00001 0.00044 0.00007 0.00052 -1.93663 D103 -0.58939 0.00000 0.00049 0.00027 0.00075 -0.58864 D104 1.36123 0.00000 0.00041 0.00027 0.00067 1.36191 D105 -2.71745 0.00000 0.00045 0.00027 0.00072 -2.71673 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002089 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-4.637920D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545050 0.276456 -0.024929 2 6 0 -0.601855 -1.469369 0.417634 3 1 0 0.376127 -1.771610 0.797669 4 1 0 -1.356272 -1.628711 1.190346 5 1 0 -0.852273 -2.061663 -0.464583 6 6 0 -2.175872 0.801686 -0.590423 7 1 0 -2.884916 0.753676 0.237986 8 1 0 -2.123872 1.825777 -0.964072 9 1 0 -2.511084 0.143455 -1.394170 10 6 0 0.622034 0.491301 -1.385112 11 1 0 0.795405 1.551502 -1.570078 12 1 0 1.562855 -0.000139 -1.148200 13 1 0 0.191967 0.036570 -2.280014 14 6 0 -0.078642 1.234832 1.440254 15 1 0 0.866057 0.819345 1.792610 16 1 0 -0.838610 1.012972 2.196555 17 6 0 0.044090 2.744280 1.200789 18 1 0 -0.944024 3.164766 0.990843 19 1 0 0.669343 2.935828 0.326627 20 6 0 0.662979 3.441967 2.410264 21 1 0 1.663270 3.049976 2.613810 22 1 0 0.754615 4.516949 2.233194 23 1 0 0.055058 3.298625 3.309150 24 7 0 3.062083 0.970008 0.777293 25 8 0 3.145415 3.272121 -0.084841 26 8 0 2.552307 -1.117869 1.962152 27 16 0 3.946582 2.075519 0.041862 28 16 0 3.621112 -0.442484 1.256707 29 8 0 5.336156 2.165543 0.440992 30 8 0 4.970953 -0.469538 1.779919 31 9 0 4.023697 1.483241 -1.496249 32 9 0 3.740275 -1.274881 -0.166111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801942 0.000000 3 H 2.391612 1.091891 0.000000 4 H 2.400965 1.091613 1.782084 0.000000 5 H 2.398849 1.091709 1.785043 1.783327 0.000000 6 C 1.804225 2.941327 3.880896 3.122453 3.156979 7 H 2.402465 3.191641 4.162297 2.986555 3.542792 8 H 2.403136 3.883766 4.721750 4.142972 4.120515 9 H 2.399541 3.086907 4.099710 3.339743 2.911758 10 C 1.805087 2.931216 3.153692 3.878290 3.088459 11 H 2.410404 3.876725 4.101840 4.728997 4.122125 12 H 2.404476 3.049007 2.886666 4.079504 3.248085 13 H 2.384563 3.189876 3.574292 4.148927 2.964592 14 C 1.811845 2.938062 3.107801 3.145580 3.885072 15 H 2.364191 3.046889 2.818330 3.360721 4.043239 16 H 2.358734 3.063108 3.344603 2.873834 4.066353 17 C 2.817735 4.334215 4.545989 4.591751 5.164690 18 H 3.087606 4.681971 5.113504 4.815305 5.426070 19 H 2.944589 4.585846 4.740024 5.067952 5.283582 20 C 4.172525 5.449001 5.464809 5.592616 6.391454 21 H 4.419507 5.511666 5.310631 5.747521 6.475593 22 H 4.976951 6.400959 6.461421 6.581224 7.289597 23 H 4.539794 5.614817 5.667267 5.546154 6.617930 24 N 3.759785 4.416374 3.838131 5.142550 5.104456 25 O 4.753645 6.064343 5.821255 6.775651 6.676449 26 O 3.935258 3.529564 2.553264 4.016670 4.286135 27 S 4.838993 5.778903 5.302810 6.569673 6.356238 28 S 4.417734 4.426283 3.536555 5.117215 5.059224 29 O 6.194701 6.962263 6.342734 7.729585 7.548906 30 O 5.851519 5.823373 4.875719 6.459494 6.440699 31 F 4.949199 5.811763 5.400082 6.770976 6.116025 32 F 4.559670 4.385507 3.534558 5.285827 4.669005 6 7 8 9 10 6 C 0.000000 7 H 1.091471 0.000000 8 H 1.091366 1.781441 0.000000 9 H 1.091625 1.782148 1.779080 0.000000 10 C 2.925090 3.873240 3.081899 3.152381 0.000000 11 H 3.217209 4.177366 2.994102 3.598111 1.090089 12 H 3.864210 4.719366 4.118231 4.083883 1.087558 13 H 3.007787 4.040021 3.208750 2.846511 1.092057 14 C 2.951209 3.090653 3.211380 3.891251 3.004409 15 H 3.864258 4.060908 4.189496 4.692278 3.203915 16 H 3.098411 2.844398 3.507436 4.055432 3.903070 17 C 3.451136 3.669956 3.198489 4.475155 3.478048 18 H 3.098708 3.185468 2.647002 4.155993 3.904499 19 H 3.672981 4.171619 3.271111 4.568764 2.984627 20 C 4.902477 4.953107 4.665271 5.952191 4.807596 21 H 5.482784 5.621702 5.351854 6.475878 4.860284 22 H 5.510330 5.602613 5.074505 6.553625 5.414384 23 H 5.139885 4.955024 5.017713 6.217829 5.498966 24 N 5.416193 5.975321 5.537041 6.038098 3.295298 25 O 5.888528 6.543064 5.534469 6.595368 3.973804 26 O 5.705787 6.003235 6.252559 6.204334 4.185636 27 S 6.285450 6.960970 6.158302 6.891771 3.949508 28 S 6.210062 6.693056 6.563666 6.706288 4.104342 29 O 7.704186 8.343896 7.598793 8.308780 5.325475 30 O 7.636206 8.098672 7.945722 8.150551 5.463856 31 F 6.302356 7.160222 6.180061 6.671492 3.545082 32 F 6.284343 6.940569 6.681246 6.526813 3.785338 11 12 13 14 15 11 H 0.000000 12 H 1.781726 0.000000 13 H 1.778528 1.778112 0.000000 14 C 3.150609 3.304506 3.917837 0.000000 15 H 3.442196 3.131365 4.201594 1.090523 0.000000 16 H 4.140959 4.240379 4.696287 1.094881 1.762541 17 C 3.108842 3.918703 4.412431 1.533245 2.175145 18 H 3.490924 4.569088 4.666324 2.162291 3.069238 19 H 2.351541 3.404905 3.927870 2.166341 2.582112 20 C 4.408460 5.031952 5.815263 2.522374 2.702016 21 H 4.528083 4.844173 5.932526 2.776011 2.507117 22 H 4.822906 5.700102 6.384310 3.477839 3.725428 23 H 5.235210 5.746588 6.472905 2.787453 3.017358 24 N 3.314531 2.626099 4.296044 3.220839 2.424067 25 O 3.269405 3.787204 4.900044 4.107433 3.838803 26 O 4.763286 3.450018 4.989980 3.567839 2.573904 27 S 3.578109 3.377389 4.862670 4.343349 3.759352 28 S 4.466689 3.196196 4.949436 4.066357 3.077293 29 O 5.003985 4.631793 6.196699 5.584333 4.860134 30 O 5.722088 4.517671 6.291098 5.340286 4.302505 31 F 3.229858 2.894357 4.170048 5.051133 4.607390 32 F 4.316460 2.707513 4.333472 4.843882 4.059987 16 17 18 19 20 16 H 0.000000 17 C 2.183606 0.000000 18 H 2.468819 1.094192 0.000000 19 H 3.076999 1.091692 1.759701 0.000000 20 C 2.863644 1.527292 2.161957 2.144239 0.000000 21 H 3.253135 2.170673 3.073301 2.496423 1.093467 22 H 3.849358 2.170958 2.501442 2.478349 1.093314 23 H 2.694572 2.180047 2.527970 3.066661 1.094583 24 N 4.151091 3.526425 4.572905 3.129337 3.812201 25 O 5.116735 3.398482 4.229910 2.532456 3.523760 26 O 4.011702 4.667657 5.613264 4.759512 4.956054 27 S 5.354416 4.125506 5.099515 3.400223 4.273004 28 S 4.784432 4.790999 5.824380 4.581591 5.016992 29 O 6.522127 5.377563 6.382902 4.731338 5.229328 30 O 6.010195 5.910837 6.986971 5.675599 5.852850 31 F 6.123723 4.970061 5.804430 4.084676 5.512883 32 F 5.637610 5.628841 6.556803 5.234834 6.193232 21 22 23 24 25 21 H 0.000000 22 H 1.767069 0.000000 23 H 1.769652 1.769569 0.000000 24 N 3.107369 4.474913 4.568913 0.000000 25 O 3.086880 3.555110 4.590228 2.459664 0.000000 26 O 4.311146 5.920839 5.249389 2.454179 4.879956 27 S 3.574633 4.577245 5.226387 1.595416 1.445607 28 S 4.227547 5.810879 5.561040 1.592949 3.977981 29 O 4.358148 5.452670 6.115570 2.591102 2.510052 30 O 4.901339 6.545840 6.379940 2.592554 4.561791 31 F 4.991880 5.813694 6.491347 2.521330 2.442037 32 F 5.544935 6.943784 6.824605 2.527743 4.586469 26 27 28 29 30 26 O 0.000000 27 S 3.978598 0.000000 28 S 1.447805 2.814626 0.000000 29 O 4.565582 1.448559 3.226232 0.000000 30 O 2.510655 3.247690 1.447948 2.978213 0.000000 31 F 4.570700 1.650008 3.383676 2.437414 3.929875 32 F 2.442421 3.363182 1.652724 3.840824 2.439299 31 32 31 F 0.000000 32 F 3.075197 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628015 -0.453105 -0.368660 2 6 0 -2.734782 -2.199005 0.064271 3 1 0 -1.752921 -2.543819 0.394842 4 1 0 -3.457344 -2.334472 0.871223 5 1 0 -3.050948 -2.772975 -0.808899 6 6 0 -4.261184 0.142504 -0.851606 7 1 0 -4.931266 0.115954 0.009553 8 1 0 -4.185355 1.166880 -1.220368 9 1 0 -4.660922 -0.494606 -1.642773 10 6 0 -1.519364 -0.273729 -1.781833 11 1 0 -1.311929 0.780174 -1.967718 12 1 0 -0.589135 -0.804830 -1.593716 13 1 0 -2.009822 -0.702886 -2.658112 14 6 0 -2.053544 0.472820 1.078899 15 1 0 -1.110839 0.016443 1.382654 16 1 0 -2.784978 0.275257 1.869303 17 6 0 -1.880929 1.978109 0.844060 18 1 0 -2.859966 2.439992 0.684665 19 1 0 -1.290804 2.151858 -0.057802 20 6 0 -1.177107 2.639639 2.027121 21 1 0 -0.185062 2.205790 2.179731 22 1 0 -1.050267 3.711545 1.853149 23 1 0 -1.746790 2.513139 2.953172 24 7 0 1.038561 0.087108 0.264091 25 8 0 1.174469 2.391410 -0.585418 26 8 0 0.501183 -1.988727 1.457878 27 16 0 1.931308 1.162353 -0.505454 28 16 0 1.561764 -1.350948 0.706515 29 8 0 3.340855 1.192672 -0.172917 30 8 0 2.932803 -1.437085 1.164103 31 9 0 1.910738 0.580889 -2.049476 32 9 0 1.578868 -2.175032 -0.725997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015012 0.2833152 0.2394133 Standard basis: 6-311G(d,p) (5D, 7F) There are 424 symmetry adapted cartesian basis functions of A symmetry. There are 408 symmetry adapted basis functions of A symmetry. 408 basis functions, 682 primitive gaussians, 424 cartesian basis functions 78 alpha electrons 78 beta electrons nuclear repulsion energy 1849.1174126144 Hartrees. NAtoms= 32 NActive= 32 NUniq= 32 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. Nuclear repulsion after empirical dispersion term = 1849.0462419714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Generic, Eps = 12.000000 Eps(infinity) = 2.190000 RSolv = 0.000000 Ang. Molar volume = 0.000000 cm**3/mol Thermal expansion coefficient = 0.000000 K**-1 Absolute temperature = 298.150000 K Numeral density = 0.000000 Ang**-3 Hydrogen bond acidity = 0.960000 Hydrogen bond basicity = 0.354000 Surface tension at interface = 44.600000 (cal/mol)*Ang**-2 Carbon aromaticity = 0.000000 Electronegative halogenicity = 0.438000 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 1849.0698872602 Hartrees. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 408 RedAO= T EigKep= 1.84D-03 NBF= 408 NBsUse= 408 1.00D-06 EigRej= -1.00D+00 NBFU= 408 Initial guess from the checkpoint file: "/work/sl7514/MSci_project/smd_p_fsi_complex/smd_fsicis_p1113_opt/p1113_cHN1_opt_b3lyp_6311gdp_gd3bj_SMD.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000019 0.000074 Ang= -0.01 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. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Inv3: Mode=1 IEnd= 17846163. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 5.80D-15 for 2438 242. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 7.54D-11 for 2033 2004. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. Error on total polarization charges = 0.04235 SCF Done: E(RB3LYP) = -1931.62405883 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0021 SMD-CDS (non-electrostatic) energy (kcal/mol) = 14.84 (included in total energy above) PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 8 ShMem 1 Linda. 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 15 -0.000025369 0.000002601 -0.000011670 2 6 -0.000016550 0.000014268 0.000012879 3 1 0.000002471 -0.000018406 -0.000009921 4 1 -0.000006605 0.000008663 0.000005796 5 1 -0.000015454 0.000004755 0.000003890 6 6 0.000010644 0.000006062 0.000006624 7 1 -0.000001707 0.000011250 0.000002630 8 1 0.000000662 0.000008753 -0.000000302 9 1 -0.000004654 0.000006934 0.000003588 10 6 -0.000006991 -0.000009782 0.000009088 11 1 -0.000001363 0.000004371 0.000000425 12 1 0.000008679 0.000023292 -0.000014268 13 1 -0.000001964 -0.000004693 0.000002860 14 6 0.000010811 0.000019118 0.000016711 15 1 0.000008912 -0.000012109 -0.000023673 16 1 -0.000001763 0.000006803 0.000001833 17 6 0.000008747 -0.000012508 0.000011607 18 1 0.000005428 0.000004276 -0.000004448 19 1 -0.000011702 0.000007857 -0.000005723 20 6 0.000006227 0.000001878 -0.000001845 21 1 0.000008438 -0.000003090 -0.000000266 22 1 0.000011474 0.000001290 -0.000001190 23 1 0.000009371 0.000003598 0.000001917 24 7 -0.000008162 0.000008494 -0.000012211 25 8 0.000036888 -0.000033720 -0.000004985 26 8 -0.000018584 -0.000003665 0.000009372 27 16 -0.000024986 0.000011653 0.000022020 28 16 0.000015103 0.000011163 0.000020872 29 8 0.000011308 -0.000014153 -0.000004288 30 8 -0.000000119 -0.000019835 -0.000004380 31 9 0.000002236 -0.000014659 -0.000020642 32 9 -0.000011423 -0.000020461 -0.000012301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036888 RMS 0.000012044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029787 RMS 0.000004604 Search for a local minimum. Step number 41 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -3.18D-07 DEPred=-4.64D-08 R= 6.86D+00 Trust test= 6.86D+00 RLast= 1.86D-02 DXMaxT set to 2.76D-01 ITU= 0 0 0 -1 0 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00012 0.00068 0.00085 0.00176 0.00235 Eigenvalues --- 0.00331 0.00425 0.00536 0.00792 0.00880 Eigenvalues --- 0.01269 0.01433 0.02031 0.02366 0.02623 Eigenvalues --- 0.03430 0.03857 0.03982 0.04105 0.04524 Eigenvalues --- 0.04788 0.04963 0.05267 0.05391 0.05496 Eigenvalues --- 0.05522 0.05631 0.06031 0.06124 0.06204 Eigenvalues --- 0.06566 0.06722 0.06865 0.07517 0.08244 Eigenvalues --- 0.08511 0.08921 0.09684 0.10779 0.10866 Eigenvalues --- 0.11135 0.11489 0.12261 0.12329 0.13569 Eigenvalues --- 0.13750 0.14425 0.14890 0.15791 0.15887 Eigenvalues --- 0.16020 0.16060 0.16115 0.16280 0.16467 Eigenvalues --- 0.16896 0.18494 0.19060 0.21331 0.23048 Eigenvalues --- 0.24838 0.25019 0.25157 0.25918 0.29464 Eigenvalues --- 0.29726 0.30190 0.32651 0.33830 0.34088 Eigenvalues --- 0.34270 0.34377 0.34539 0.34625 0.34649 Eigenvalues --- 0.34676 0.34696 0.34703 0.34719 0.34771 Eigenvalues --- 0.35146 0.36108 0.36980 0.41011 0.44477 Eigenvalues --- 0.48979 0.81305 0.91311 0.99073 1.00941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-9.83665189D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.62038 -0.32251 -0.66725 0.25259 0.11678 Iteration 1 RMS(Cart)= 0.00035545 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40518 0.00000 0.00000 0.00000 0.00000 3.40518 R2 3.40949 -0.00001 -0.00005 0.00001 -0.00004 3.40945 R3 3.41112 0.00001 0.00004 -0.00001 0.00003 3.41115 R4 3.42389 0.00000 0.00000 0.00002 0.00002 3.42391 R5 2.06337 0.00001 0.00002 0.00000 0.00002 2.06339 R6 2.06285 0.00000 0.00001 0.00000 0.00001 2.06286 R7 2.06303 0.00000 0.00001 0.00000 0.00001 2.06304 R8 4.82497 0.00001 0.00105 -0.00031 0.00074 4.82571 R9 2.06258 0.00000 -0.00001 0.00000 0.00000 2.06258 R10 2.06238 0.00000 0.00002 0.00000 0.00001 2.06239 R11 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R12 2.05997 0.00000 0.00002 0.00000 0.00001 2.05998 R13 2.05519 0.00000 0.00000 0.00000 0.00001 2.05519 R14 2.06369 0.00000 -0.00001 0.00000 0.00000 2.06369 R15 5.11646 0.00001 -0.00017 0.00020 0.00003 5.11649 R16 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R17 2.06902 0.00000 0.00001 0.00000 0.00001 2.06904 R18 2.89741 -0.00001 -0.00001 0.00000 -0.00001 2.89741 R19 4.58082 0.00000 0.00147 -0.00010 0.00137 4.58220 R20 4.86397 0.00000 -0.00071 0.00049 -0.00022 4.86376 R21 2.06772 0.00000 0.00000 0.00000 0.00000 2.06773 R22 2.06300 0.00001 0.00002 0.00001 0.00002 2.06302 R23 2.88616 0.00000 -0.00003 0.00000 -0.00003 2.88614 R24 4.78565 0.00002 0.00013 0.00042 0.00056 4.78620 R25 2.06635 0.00000 0.00001 0.00000 0.00001 2.06636 R26 2.06606 0.00000 0.00000 0.00000 0.00000 2.06607 R27 2.06846 0.00000 0.00001 0.00000 0.00001 2.06847 R28 3.01490 -0.00001 -0.00009 0.00001 -0.00009 3.01481 R29 3.01024 0.00000 -0.00002 0.00002 0.00000 3.01023 R30 2.73180 -0.00003 -0.00004 -0.00001 -0.00005 2.73175 R31 2.73596 0.00001 0.00000 0.00000 0.00001 2.73596 R32 2.73738 0.00001 0.00000 0.00000 0.00000 2.73738 R33 3.11806 0.00002 0.00009 0.00002 0.00011 3.11817 R34 2.73623 0.00000 0.00001 -0.00001 0.00000 2.73623 R35 3.12320 0.00001 -0.00004 0.00002 -0.00002 3.12318 A1 1.90766 0.00000 0.00001 -0.00003 -0.00002 1.90765 A2 1.89734 0.00001 0.00000 0.00002 0.00001 1.89735 A3 1.89862 0.00000 0.00001 0.00001 0.00002 1.89864 A4 1.88977 0.00000 -0.00003 0.00001 -0.00002 1.88975 A5 1.90938 0.00000 -0.00003 -0.00001 -0.00004 1.90934 A6 1.96055 0.00000 0.00004 -0.00001 0.00004 1.96059 A7 1.90227 0.00001 0.00016 0.00001 0.00016 1.90243 A8 1.91459 0.00000 -0.00001 -0.00002 -0.00003 1.91456 A9 1.91176 0.00000 -0.00005 -0.00001 -0.00006 1.91170 A10 1.90946 0.00000 0.00002 0.00000 0.00002 1.90948 A11 1.91403 0.00000 -0.00004 0.00002 -0.00002 1.91402 A12 1.91167 0.00000 -0.00008 0.00000 -0.00007 1.91159 A13 2.58918 -0.00001 -0.00050 -0.00019 -0.00069 2.58849 A14 1.91399 0.00000 0.00005 -0.00002 0.00003 1.91402 A15 1.91496 0.00000 -0.00006 0.00002 -0.00004 1.91491 A16 1.91007 0.00000 0.00003 -0.00001 0.00002 1.91009 A17 1.90930 0.00000 0.00000 0.00000 0.00001 1.90931 A18 1.91009 0.00000 0.00003 -0.00001 0.00002 1.91011 A19 1.90537 0.00000 -0.00005 0.00002 -0.00003 1.90534 A20 1.92458 -0.00001 0.00008 -0.00003 0.00005 1.92463 A21 1.91919 0.00001 -0.00004 0.00004 0.00000 1.91919 A22 1.88947 0.00000 -0.00009 0.00001 -0.00008 1.88939 A23 1.91651 0.00000 -0.00004 0.00001 -0.00003 1.91648 A24 1.90558 0.00000 0.00015 -0.00003 0.00013 1.90571 A25 1.90819 -0.00001 -0.00006 -0.00001 -0.00007 1.90812 A26 2.98314 -0.00002 -0.00011 -0.00013 -0.00024 2.98290 A27 1.85746 0.00000 0.00002 0.00002 0.00005 1.85751 A28 1.84703 0.00000 -0.00006 -0.00002 -0.00009 1.84694 A29 1.99879 0.00000 0.00001 0.00000 0.00002 1.99881 A30 1.87643 0.00000 -0.00006 -0.00001 -0.00007 1.87636 A31 1.93500 0.00000 0.00011 0.00003 0.00014 1.93514 A32 1.94221 0.00000 -0.00003 -0.00002 -0.00006 1.94215 A33 2.24692 0.00000 -0.00061 0.00010 -0.00051 2.24641 A34 2.63740 0.00000 0.00047 -0.00016 0.00031 2.63771 A35 1.02496 0.00000 -0.00009 -0.00005 -0.00014 1.02482 A36 1.91347 0.00000 -0.00005 -0.00001 -0.00007 1.91340 A37 1.92159 0.00000 0.00001 0.00004 0.00005 1.92164 A38 1.93743 0.00000 0.00000 0.00000 0.00000 1.93743 A39 1.87145 0.00000 -0.00008 -0.00001 -0.00009 1.87136 A40 1.92020 0.00000 0.00003 -0.00001 0.00002 1.92021 A41 1.89851 0.00000 0.00009 0.00000 0.00009 1.89860 A42 2.36512 -0.00001 0.00001 -0.00037 -0.00036 2.36475 A43 1.93301 0.00000 0.00001 -0.00001 0.00000 1.93301 A44 1.93356 0.00000 0.00004 -0.00001 0.00004 1.93360 A45 1.94491 0.00000 -0.00002 0.00000 -0.00002 1.94489 A46 1.88173 0.00000 0.00001 0.00000 0.00001 1.88174 A47 1.88415 0.00000 -0.00003 0.00000 -0.00002 1.88413 A48 1.88421 0.00000 -0.00001 0.00000 -0.00001 1.88421 A49 2.40147 0.00001 0.00019 -0.00011 0.00008 2.40155 A50 1.70798 0.00000 -0.00032 0.00013 -0.00019 1.70779 A51 2.16350 -0.00001 0.00009 -0.00001 0.00008 2.16358 A52 2.00172 0.00000 -0.00007 0.00002 -0.00006 2.00166 A53 1.16395 0.00000 -0.00003 0.00012 0.00009 1.16405 A54 2.12517 0.00000 -0.00039 -0.00020 -0.00059 2.12458 A55 1.67141 0.00000 0.00050 -0.00009 0.00040 1.67181 A56 1.88254 0.00000 0.00000 -0.00001 -0.00001 1.88253 A57 2.03519 0.00000 0.00001 0.00004 0.00006 2.03524 A58 1.77919 0.00000 0.00003 -0.00002 0.00000 1.77919 A59 2.09942 0.00000 -0.00001 0.00000 0.00000 2.09942 A60 1.81453 0.00000 -0.00001 -0.00001 -0.00002 1.81451 A61 1.80732 0.00000 -0.00002 -0.00002 -0.00004 1.80728 A62 1.87676 0.00000 -0.00006 0.00001 -0.00005 1.87671 A63 2.04034 0.00001 0.00007 0.00000 0.00007 2.04041 A64 1.78524 -0.00001 -0.00004 0.00000 -0.00005 1.78519 A65 2.09835 0.00000 0.00004 -0.00001 0.00003 2.09838 A66 1.81084 0.00000 0.00002 0.00000 0.00001 1.81086 A67 1.80745 0.00000 -0.00004 0.00001 -0.00003 1.80743 A68 1.58795 0.00001 0.00005 0.00004 0.00009 1.58804 D1 -3.10139 0.00000 -0.00017 -0.00056 -0.00073 -3.10212 D2 -1.01114 0.00000 -0.00005 -0.00057 -0.00062 -1.01176 D3 1.08766 0.00000 -0.00018 -0.00059 -0.00077 1.08689 D4 1.12238 -0.00001 -0.00014 -0.00056 -0.00070 1.12167 D5 -3.07055 0.00000 -0.00002 -0.00058 -0.00060 -3.07115 D6 -0.97175 -0.00001 -0.00015 -0.00059 -0.00075 -0.97250 D7 -1.01755 0.00000 -0.00020 -0.00058 -0.00077 -1.01832 D8 1.07271 0.00000 -0.00008 -0.00059 -0.00067 1.07204 D9 -3.11168 0.00000 -0.00021 -0.00060 -0.00081 -3.11249 D10 1.15286 0.00000 -0.00027 0.00010 -0.00017 1.15269 D11 -3.03282 0.00000 -0.00028 0.00011 -0.00017 -3.03300 D12 -0.94258 0.00000 -0.00036 0.00013 -0.00022 -0.94281 D13 -3.06618 0.00000 -0.00029 0.00011 -0.00017 -3.06635 D14 -0.96868 0.00000 -0.00029 0.00012 -0.00017 -0.96885 D15 1.12156 0.00000 -0.00037 0.00014 -0.00023 1.12134 D16 -0.92432 0.00000 -0.00027 0.00011 -0.00016 -0.92449 D17 1.17318 0.00000 -0.00028 0.00011 -0.00017 1.17302 D18 -3.01976 0.00000 -0.00035 0.00014 -0.00022 -3.01998 D19 -2.98662 0.00000 -0.00048 -0.00009 -0.00056 -2.98718 D20 -0.87077 0.00000 -0.00050 -0.00006 -0.00057 -0.87133 D21 1.21291 0.00000 -0.00065 -0.00005 -0.00070 1.21221 D22 1.22586 0.00000 -0.00047 -0.00007 -0.00054 1.22532 D23 -2.94148 0.00000 -0.00050 -0.00005 -0.00055 -2.94202 D24 -0.85780 0.00000 -0.00065 -0.00003 -0.00068 -0.85848 D25 -0.88456 0.00000 -0.00044 -0.00006 -0.00050 -0.88506 D26 1.23129 0.00000 -0.00047 -0.00004 -0.00051 1.23078 D27 -2.96822 0.00000 -0.00062 -0.00002 -0.00064 -2.96886 D28 0.97151 0.00000 -0.00051 -0.00009 -0.00059 0.97092 D29 -1.02134 0.00000 -0.00042 -0.00008 -0.00049 -1.02183 D30 3.11590 0.00000 -0.00034 -0.00003 -0.00037 3.11553 D31 3.05428 0.00000 -0.00051 -0.00011 -0.00062 3.05366 D32 1.06144 0.00000 -0.00042 -0.00010 -0.00052 1.06091 D33 -1.08451 0.00000 -0.00034 -0.00006 -0.00040 -1.08491 D34 -1.12980 0.00000 -0.00054 -0.00011 -0.00065 -1.13045 D35 -3.12265 0.00000 -0.00045 -0.00010 -0.00055 -3.12320 D36 1.01459 0.00000 -0.00037 -0.00006 -0.00043 1.01417 D37 0.48068 0.00000 0.00052 0.00155 0.00207 0.48275 D38 -1.61275 0.00000 0.00042 0.00157 0.00200 -1.61075 D39 2.57341 0.00000 0.00053 0.00156 0.00209 2.57549 D40 0.05452 0.00000 -0.00030 -0.00136 -0.00166 0.05286 D41 -1.37769 0.00000 -0.00112 -0.00143 -0.00255 -1.38024 D42 -0.15631 0.00000 0.00520 0.00152 0.00673 -0.14958 D43 1.96437 0.00000 0.00525 0.00152 0.00677 1.97114 D44 -2.22852 0.00000 0.00537 0.00149 0.00686 -2.22165 D45 -0.71272 0.00000 -0.00548 -0.00142 -0.00690 -0.71962 D46 1.23071 0.00001 0.00026 -0.00007 0.00019 1.23090 D47 -0.41652 0.00000 0.00118 0.00000 0.00118 -0.41534 D48 -3.07978 0.00000 0.00017 -0.00009 0.00008 -3.07970 D49 1.55618 0.00000 0.00109 -0.00002 0.00107 1.55725 D50 -0.95325 0.00000 0.00016 -0.00010 0.00005 -0.95320 D51 -2.60047 0.00000 0.00108 -0.00004 0.00104 -2.59944 D52 1.18328 0.00000 0.00021 -0.00001 0.00020 1.18347 D53 -0.87156 0.00000 0.00033 -0.00001 0.00032 -0.87124 D54 -2.97483 0.00000 0.00021 -0.00004 0.00017 -2.97466 D55 -2.99797 0.00000 0.00034 0.00004 0.00037 -2.99760 D56 1.23038 0.00000 0.00046 0.00004 0.00050 1.23087 D57 -0.87290 0.00000 0.00034 0.00001 0.00035 -0.87255 D58 -0.91042 0.00000 0.00031 0.00003 0.00034 -0.91008 D59 -2.96525 0.00000 0.00043 0.00003 0.00046 -2.96479 D60 1.21466 0.00000 0.00031 0.00001 0.00031 1.21497 D61 0.72207 0.00000 -0.00004 0.00017 0.00013 0.72220 D62 -2.57882 0.00000 -0.00030 0.00023 -0.00007 -2.57888 D63 -3.01824 0.00000 0.00046 -0.00005 0.00041 -3.01783 D64 -0.03594 0.00000 0.00020 0.00001 0.00021 -0.03573 D65 -0.09468 0.00000 -0.00093 0.00030 -0.00063 -0.09532 D66 2.03780 0.00001 -0.00158 0.00010 -0.00148 2.03632 D67 -2.09311 0.00000 0.00043 0.00019 0.00062 -2.09250 D68 0.03937 0.00000 -0.00022 -0.00001 -0.00023 0.03914 D69 -1.55442 0.00000 -0.00049 0.00011 -0.00038 -1.55480 D70 2.64811 0.00000 -0.00038 0.00011 -0.00027 2.64784 D71 0.57213 0.00000 -0.00042 0.00013 -0.00029 0.57184 D72 1.04811 0.00000 -0.00003 0.00003 0.00000 1.04811 D73 3.13534 0.00000 0.00001 0.00002 0.00004 3.13538 D74 -1.04964 0.00000 0.00002 0.00003 0.00004 -1.04960 D75 -3.11393 0.00000 -0.00008 0.00000 -0.00007 -3.11401 D76 -1.02670 0.00000 -0.00004 0.00000 -0.00004 -1.02674 D77 1.07150 0.00000 -0.00003 0.00000 -0.00003 1.07147 D78 -1.06877 0.00000 -0.00010 -0.00002 -0.00012 -1.06890 D79 1.01846 0.00000 -0.00006 -0.00003 -0.00009 1.01837 D80 3.11666 0.00000 -0.00006 -0.00003 -0.00008 3.11658 D81 1.25789 0.00000 0.00004 0.00047 0.00052 1.25841 D82 -0.06784 0.00000 -0.00037 0.00034 -0.00003 -0.06788 D83 2.35720 0.00000 -0.00037 0.00038 0.00001 2.35721 D84 -1.97208 0.00000 -0.00037 0.00036 -0.00001 -1.97209 D85 -3.01884 0.00000 -0.00004 0.00026 0.00022 -3.01862 D86 -0.59379 0.00000 -0.00004 0.00030 0.00026 -0.59353 D87 1.36011 0.00000 -0.00004 0.00029 0.00025 1.36036 D88 0.05729 0.00000 -0.00034 -0.00001 -0.00035 0.05695 D89 -2.36504 0.00000 -0.00040 0.00000 -0.00040 -2.36544 D90 1.95801 0.00000 -0.00036 -0.00001 -0.00037 1.95764 D91 3.06955 0.00000 -0.00053 0.00002 -0.00050 3.06905 D92 0.64723 0.00000 -0.00059 0.00003 -0.00056 0.64667 D93 -1.31291 0.00000 -0.00055 0.00002 -0.00053 -1.31344 D94 -0.25377 0.00000 0.00030 -0.00057 -0.00027 -0.25404 D95 -2.64753 0.00000 0.00029 -0.00063 -0.00035 -2.64787 D96 1.62604 0.00000 0.00032 -0.00061 -0.00028 1.62576 D97 1.09979 0.00000 0.00063 0.00014 0.00077 1.10056 D98 -2.78953 0.00001 0.00071 0.00013 0.00084 -2.78869 D99 -0.78312 0.00001 0.00070 0.00014 0.00083 -0.78229 D100 -0.05372 0.00000 0.00029 0.00002 0.00030 -0.05341 D101 2.34014 0.00001 0.00036 0.00002 0.00038 2.34052 D102 -1.93663 0.00000 0.00035 0.00002 0.00037 -1.93626 D103 -0.58864 0.00000 0.00035 0.00005 0.00040 -0.58823 D104 1.36191 0.00000 0.00028 0.00006 0.00034 1.36224 D105 -2.71673 0.00000 0.00031 0.00005 0.00036 -2.71637 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-4.693649D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8019 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8042 -DE/DX = 0.0 ! ! R3 R(1,10) 1.8051 -DE/DX = 0.0 ! ! R4 R(1,14) 1.8118 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0919 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,26) 2.5533 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0914 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0876 -DE/DX = 0.0 ! ! R14 R(10,13) 1.0921 -DE/DX = 0.0 ! ! R15 R(12,32) 2.7075 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0905 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0949 -DE/DX = 0.0 ! ! R18 R(14,17) 1.5332 -DE/DX = 0.0 ! ! R19 R(15,24) 2.4241 -DE/DX = 0.0 ! ! R20 R(15,26) 2.5739 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0942 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0917 -DE/DX = 0.0 ! ! R23 R(17,20) 1.5273 -DE/DX = 0.0 ! ! R24 R(19,25) 2.5325 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0935 -DE/DX = 0.0 ! ! R26 R(20,22) 1.0933 -DE/DX = 0.0 ! ! R27 R(20,23) 1.0946 -DE/DX = 0.0 ! ! R28 R(24,27) 1.5954 -DE/DX = 0.0 ! ! R29 R(24,28) 1.5929 -DE/DX = 0.0 ! ! R30 R(25,27) 1.4456 -DE/DX = 0.0 ! ! R31 R(26,28) 1.4478 -DE/DX = 0.0 ! ! R32 R(27,29) 1.4486 -DE/DX = 0.0 ! ! R33 R(27,31) 1.65 -DE/DX = 0.0 ! ! R34 R(28,30) 1.4479 -DE/DX = 0.0 ! ! R35 R(28,32) 1.6527 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.301 -DE/DX = 0.0 ! ! A2 A(2,1,10) 108.7093 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.7827 -DE/DX = 0.0 ! ! A4 A(6,1,10) 108.2756 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.3997 -DE/DX = 0.0 ! ! A6 A(10,1,14) 112.3312 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.9918 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6981 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.536 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.4041 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.6661 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.5305 -DE/DX = 0.0 ! ! A13 A(2,3,26) 148.3492 -DE/DX = 0.0 ! ! A14 A(1,6,7) 109.6636 -DE/DX = 0.0 ! ! A15 A(1,6,8) 109.719 -DE/DX = 0.0 ! ! A16 A(1,6,9) 109.4388 -DE/DX = 0.0 ! ! A17 A(7,6,8) 109.3951 -DE/DX = 0.0 ! ! A18 A(7,6,9) 109.4401 -DE/DX = 0.0 ! ! A19 A(8,6,9) 109.1695 -DE/DX = 0.0 ! ! A20 A(1,10,11) 110.2701 -DE/DX = 0.0 ! ! A21 A(1,10,12) 109.9614 -DE/DX = 0.0 ! ! A22 A(1,10,13) 108.2586 -DE/DX = 0.0 ! ! A23 A(11,10,12) 109.8077 -DE/DX = 0.0 ! ! A24 A(11,10,13) 109.1819 -DE/DX = 0.0 ! ! A25 A(12,10,13) 109.3313 -DE/DX = 0.0 ! ! A26 A(10,12,32) 170.9211 -DE/DX = 0.0 ! ! A27 A(1,14,15) 106.4248 -DE/DX = 0.0 ! ! A28 A(1,14,16) 105.8271 -DE/DX = 0.0 ! ! A29 A(1,14,17) 114.5223 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.5117 -DE/DX = 0.0 ! ! A31 A(15,14,17) 110.8673 -DE/DX = 0.0 ! ! A32 A(16,14,17) 111.2805 -DE/DX = 0.0 ! ! A33 A(14,15,24) 128.739 -DE/DX = 0.0 ! ! A34 A(14,15,26) 151.1119 -DE/DX = 0.0 ! ! A35 A(24,15,26) 58.7258 -DE/DX = 0.0 ! ! A36 A(14,17,18) 109.6336 -DE/DX = 0.0 ! ! A37 A(14,17,19) 110.099 -DE/DX = 0.0 ! ! A38 A(14,17,20) 111.0068 -DE/DX = 0.0 ! ! A39 A(18,17,19) 107.2262 -DE/DX = 0.0 ! ! A40 A(18,17,20) 110.0191 -DE/DX = 0.0 ! ! A41 A(19,17,20) 108.7764 -DE/DX = 0.0 ! ! A42 A(17,19,25) 135.5113 -DE/DX = 0.0 ! ! A43 A(17,20,21) 110.7531 -DE/DX = 0.0 ! ! A44 A(17,20,22) 110.785 -DE/DX = 0.0 ! ! A45 A(17,20,23) 111.4351 -DE/DX = 0.0 ! ! A46 A(21,20,22) 107.8153 -DE/DX = 0.0 ! ! A47 A(21,20,23) 107.954 -DE/DX = 0.0 ! ! A48 A(22,20,23) 107.9575 -DE/DX = 0.0 ! ! A49 A(15,24,27) 137.5943 -DE/DX = 0.0 ! ! A50 A(15,24,28) 97.8602 -DE/DX = 0.0 ! ! A51 A(27,24,28) 123.9592 -DE/DX = 0.0 ! ! A52 A(19,25,27) 114.69 -DE/DX = 0.0 ! ! A53 A(3,26,15) 66.6895 -DE/DX = 0.0 ! ! A54 A(3,26,28) 121.7635 -DE/DX = 0.0 ! ! A55 A(15,26,28) 95.7647 -DE/DX = 0.0 ! ! A56 A(24,27,25) 107.8618 -DE/DX = 0.0 ! ! A57 A(24,27,29) 116.6075 -DE/DX = 0.0 ! ! A58 A(24,27,31) 101.9398 -DE/DX = 0.0 ! ! A59 A(25,27,29) 120.288 -DE/DX = 0.0 ! ! A60 A(25,27,31) 103.9647 -DE/DX = 0.0 ! ! A61 A(29,27,31) 103.5519 -DE/DX = 0.0 ! ! A62 A(24,28,26) 107.5305 -DE/DX = 0.0 ! ! A63 A(24,28,30) 116.9029 -DE/DX = 0.0 ! ! A64 A(24,28,32) 102.2867 -DE/DX = 0.0 ! ! A65 A(26,28,30) 120.2267 -DE/DX = 0.0 ! ! A66 A(26,28,32) 103.7538 -DE/DX = 0.0 ! ! A67 A(30,28,32) 103.5595 -DE/DX = 0.0 ! ! A68 A(12,32,28) 90.9831 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.6968 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -57.9341 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.3183 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 64.3076 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -175.9297 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -55.6773 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -58.3012 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.4615 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -178.2861 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 66.0538 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -173.7681 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -54.0061 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -175.6793 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -55.5012 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 64.2608 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -52.9598 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 67.2183 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -173.0197 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.1205 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -49.8912 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.4946 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 70.2366 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -168.5342 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -49.1483 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -50.6818 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 70.5475 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -170.0666 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 55.6634 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -58.5182 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) 178.5282 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) 174.9975 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 60.8158 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) -62.1378 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) -64.7328 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -178.9145 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 58.1319 -DE/DX = 0.0 ! ! D37 D(1,2,3,26) 27.5408 -DE/DX = 0.0 ! ! D38 D(4,2,3,26) -92.4038 -DE/DX = 0.0 ! ! D39 D(5,2,3,26) 147.4453 -DE/DX = 0.0 ! ! D40 D(2,3,26,15) 3.124 -DE/DX = 0.0 ! ! D41 D(2,3,26,28) -78.9356 -DE/DX = 0.0 ! ! D42 D(1,10,12,32) -8.9558 -DE/DX = 0.0 ! ! D43 D(11,10,12,32) 112.5502 -DE/DX = 0.0 ! ! D44 D(13,10,12,32) -127.6846 -DE/DX = 0.0 ! ! D45 D(10,12,32,28) -40.8358 -DE/DX = 0.0 ! ! D46 D(1,14,15,24) 70.5142 -DE/DX = 0.0 ! ! D47 D(1,14,15,26) -23.8647 -DE/DX = 0.0 ! ! D48 D(16,14,15,24) -176.4585 -DE/DX = 0.0 ! ! D49 D(16,14,15,26) 89.1626 -DE/DX = 0.0 ! ! D50 D(17,14,15,24) -54.6173 -DE/DX = 0.0 ! ! D51 D(17,14,15,26) -148.9962 -DE/DX = 0.0 ! ! D52 D(1,14,17,18) 67.7969 -DE/DX = 0.0 ! ! D53 D(1,14,17,19) -49.9365 -DE/DX = 0.0 ! ! D54 D(1,14,17,20) -170.4451 -DE/DX = 0.0 ! ! D55 D(15,14,17,18) -171.7712 -DE/DX = 0.0 ! ! D56 D(15,14,17,19) 70.4953 -DE/DX = 0.0 ! ! D57 D(15,14,17,20) -50.0133 -DE/DX = 0.0 ! ! D58 D(16,14,17,18) -52.1631 -DE/DX = 0.0 ! ! D59 D(16,14,17,19) -169.8965 -DE/DX = 0.0 ! ! D60 D(16,14,17,20) 69.5948 -DE/DX = 0.0 ! ! D61 D(14,15,24,27) 41.3716 -DE/DX = 0.0 ! ! D62 D(14,15,24,28) -147.7554 -DE/DX = 0.0 ! ! D63 D(26,15,24,27) -172.9323 -DE/DX = 0.0 ! ! D64 D(26,15,24,28) -2.0593 -DE/DX = 0.0 ! ! D65 D(14,15,26,3) -5.425 -DE/DX = 0.0 ! ! D66 D(14,15,26,28) 116.7574 -DE/DX = 0.0 ! ! D67 D(24,15,26,3) -119.9265 -DE/DX = 0.0 ! ! D68 D(24,15,26,28) 2.256 -DE/DX = 0.0 ! ! D69 D(14,17,19,25) -89.0616 -DE/DX = 0.0 ! ! D70 D(18,17,19,25) 151.7256 -DE/DX = 0.0 ! ! D71 D(20,17,19,25) 32.7809 -DE/DX = 0.0 ! ! D72 D(14,17,20,21) 60.0524 -DE/DX = 0.0 ! ! D73 D(14,17,20,22) 179.6418 -DE/DX = 0.0 ! ! D74 D(14,17,20,23) -60.1399 -DE/DX = 0.0 ! ! D75 D(18,17,20,21) -178.4152 -DE/DX = 0.0 ! ! D76 D(18,17,20,22) -58.8258 -DE/DX = 0.0 ! ! D77 D(18,17,20,23) 61.3925 -DE/DX = 0.0 ! ! D78 D(19,17,20,21) -61.2361 -DE/DX = 0.0 ! ! D79 D(19,17,20,22) 58.3533 -DE/DX = 0.0 ! ! D80 D(19,17,20,23) 178.5716 -DE/DX = 0.0 ! ! D81 D(17,19,25,27) 72.072 -DE/DX = 0.0 ! ! D82 D(15,24,27,25) -3.8872 -DE/DX = 0.0 ! ! D83 D(15,24,27,29) 135.0579 -DE/DX = 0.0 ! ! D84 D(15,24,27,31) -112.9918 -DE/DX = 0.0 ! ! D85 D(28,24,27,25) -172.9668 -DE/DX = 0.0 ! ! D86 D(28,24,27,29) -34.0217 -DE/DX = 0.0 ! ! D87 D(28,24,27,31) 77.9286 -DE/DX = 0.0 ! ! D88 D(15,24,28,26) 3.2825 -DE/DX = 0.0 ! ! D89 D(15,24,28,30) -135.5066 -DE/DX = 0.0 ! ! D90 D(15,24,28,32) 112.1858 -DE/DX = 0.0 ! ! D91 D(27,24,28,26) 175.8725 -DE/DX = 0.0 ! ! D92 D(27,24,28,30) 37.0834 -DE/DX = 0.0 ! ! D93 D(27,24,28,32) -75.2242 -DE/DX = 0.0 ! ! D94 D(19,25,27,24) -14.5398 -DE/DX = 0.0 ! ! D95 D(19,25,27,29) -151.692 -DE/DX = 0.0 ! ! D96 D(19,25,27,31) 93.1653 -DE/DX = 0.0 ! ! D97 D(3,26,28,24) 63.0135 -DE/DX = 0.0 ! ! D98 D(3,26,28,30) -159.8286 -DE/DX = 0.0 ! ! D99 D(3,26,28,32) -44.8696 -DE/DX = 0.0 ! ! D100 D(15,26,28,24) -3.0778 -DE/DX = 0.0 ! ! D101 D(15,26,28,30) 134.0802 -DE/DX = 0.0 ! ! D102 D(15,26,28,32) -110.9608 -DE/DX = 0.0 ! ! D103 D(24,28,32,12) -33.7264 -DE/DX = 0.0 ! ! D104 D(26,28,32,12) 78.0314 -DE/DX = 0.0 ! ! D105 D(30,28,32,12) -155.657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.545050 0.276456 -0.024929 2 6 0 -0.601855 -1.469369 0.417634 3 1 0 0.376127 -1.771610 0.797669 4 1 0 -1.356272 -1.628711 1.190346 5 1 0 -0.852273 -2.061663 -0.464583 6 6 0 -2.175872 0.801686 -0.590423 7 1 0 -2.884916 0.753676 0.237986 8 1 0 -2.123872 1.825777 -0.964072 9 1 0 -2.511084 0.143455 -1.394170 10 6 0 0.622034 0.491301 -1.385112 11 1 0 0.795405 1.551502 -1.570078 12 1 0 1.562855 -0.000139 -1.148200 13 1 0 0.191967 0.036570 -2.280014 14 6 0 -0.078642 1.234832 1.440254 15 1 0 0.866057 0.819345 1.792610 16 1 0 -0.838610 1.012972 2.196555 17 6 0 0.044090 2.744280 1.200789 18 1 0 -0.944024 3.164766 0.990843 19 1 0 0.669343 2.935828 0.326627 20 6 0 0.662979 3.441967 2.410264 21 1 0 1.663270 3.049976 2.613810 22 1 0 0.754615 4.516949 2.233194 23 1 0 0.055058 3.298625 3.309150 24 7 0 3.062083 0.970008 0.777293 25 8 0 3.145415 3.272121 -0.084841 26 8 0 2.552307 -1.117869 1.962152 27 16 0 3.946582 2.075519 0.041862 28 16 0 3.621112 -0.442484 1.256707 29 8 0 5.336156 2.165543 0.440992 30 8 0 4.970953 -0.469538 1.779919 31 9 0 4.023697 1.483241 -1.496249 32 9 0 3.740275 -1.274881 -0.166111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.801942 0.000000 3 H 2.391612 1.091891 0.000000 4 H 2.400965 1.091613 1.782084 0.000000 5 H 2.398849 1.091709 1.785043 1.783327 0.000000 6 C 1.804225 2.941327 3.880896 3.122453 3.156979 7 H 2.402465 3.191641 4.162297 2.986555 3.542792 8 H 2.403136 3.883766 4.721750 4.142972 4.120515 9 H 2.399541 3.086907 4.099710 3.339743 2.911758 10 C 1.805087 2.931216 3.153692 3.878290 3.088459 11 H 2.410404 3.876725 4.101840 4.728997 4.122125 12 H 2.404476 3.049007 2.886666 4.079504 3.248085 13 H 2.384563 3.189876 3.574292 4.148927 2.964592 14 C 1.811845 2.938062 3.107801 3.145580 3.885072 15 H 2.364191 3.046889 2.818330 3.360721 4.043239 16 H 2.358734 3.063108 3.344603 2.873834 4.066353 17 C 2.817735 4.334215 4.545989 4.591751 5.164690 18 H 3.087606 4.681971 5.113504 4.815305 5.426070 19 H 2.944589 4.585846 4.740024 5.067952 5.283582 20 C 4.172525 5.449001 5.464809 5.592616 6.391454 21 H 4.419507 5.511666 5.310631 5.747521 6.475593 22 H 4.976951 6.400959 6.461421 6.581224 7.289597 23 H 4.539794 5.614817 5.667267 5.546154 6.617930 24 N 3.759785 4.416374 3.838131 5.142550 5.104456 25 O 4.753645 6.064343 5.821255 6.775651 6.676449 26 O 3.935258 3.529564 2.553264 4.016670 4.286135 27 S 4.838993 5.778903 5.302810 6.569673 6.356238 28 S 4.417734 4.426283 3.536555 5.117215 5.059224 29 O 6.194701 6.962263 6.342734 7.729585 7.548906 30 O 5.851519 5.823373 4.875719 6.459494 6.440699 31 F 4.949199 5.811763 5.400082 6.770976 6.116025 32 F 4.559670 4.385507 3.534558 5.285827 4.669005 6 7 8 9 10 6 C 0.000000 7 H 1.091471 0.000000 8 H 1.091366 1.781441 0.000000 9 H 1.091625 1.782148 1.779080 0.000000 10 C 2.925090 3.873240 3.081899 3.152381 0.000000 11 H 3.217209 4.177366 2.994102 3.598111 1.090089 12 H 3.864210 4.719366 4.118231 4.083883 1.087558 13 H 3.007787 4.040021 3.208750 2.846511 1.092057 14 C 2.951209 3.090653 3.211380 3.891251 3.004409 15 H 3.864258 4.060908 4.189496 4.692278 3.203915 16 H 3.098411 2.844398 3.507436 4.055432 3.903070 17 C 3.451136 3.669956 3.198489 4.475155 3.478048 18 H 3.098708 3.185468 2.647002 4.155993 3.904499 19 H 3.672981 4.171619 3.271111 4.568764 2.984627 20 C 4.902477 4.953107 4.665271 5.952191 4.807596 21 H 5.482784 5.621702 5.351854 6.475878 4.860284 22 H 5.510330 5.602613 5.074505 6.553625 5.414384 23 H 5.139885 4.955024 5.017713 6.217829 5.498966 24 N 5.416193 5.975321 5.537041 6.038098 3.295298 25 O 5.888528 6.543064 5.534469 6.595368 3.973804 26 O 5.705787 6.003235 6.252559 6.204334 4.185636 27 S 6.285450 6.960970 6.158302 6.891771 3.949508 28 S 6.210062 6.693056 6.563666 6.706288 4.104342 29 O 7.704186 8.343896 7.598793 8.308780 5.325475 30 O 7.636206 8.098672 7.945722 8.150551 5.463856 31 F 6.302356 7.160222 6.180061 6.671492 3.545082 32 F 6.284343 6.940569 6.681246 6.526813 3.785338 11 12 13 14 15 11 H 0.000000 12 H 1.781726 0.000000 13 H 1.778528 1.778112 0.000000 14 C 3.150609 3.304506 3.917837 0.000000 15 H 3.442196 3.131365 4.201594 1.090523 0.000000 16 H 4.140959 4.240379 4.696287 1.094881 1.762541 17 C 3.108842 3.918703 4.412431 1.533245 2.175145 18 H 3.490924 4.569088 4.666324 2.162291 3.069238 19 H 2.351541 3.404905 3.927870 2.166341 2.582112 20 C 4.408460 5.031952 5.815263 2.522374 2.702016 21 H 4.528083 4.844173 5.932526 2.776011 2.507117 22 H 4.822906 5.700102 6.384310 3.477839 3.725428 23 H 5.235210 5.746588 6.472905 2.787453 3.017358 24 N 3.314531 2.626099 4.296044 3.220839 2.424067 25 O 3.269405 3.787204 4.900044 4.107433 3.838803 26 O 4.763286 3.450018 4.989980 3.567839 2.573904 27 S 3.578109 3.377389 4.862670 4.343349 3.759352 28 S 4.466689 3.196196 4.949436 4.066357 3.077293 29 O 5.003985 4.631793 6.196699 5.584333 4.860134 30 O 5.722088 4.517671 6.291098 5.340286 4.302505 31 F 3.229858 2.894357 4.170048 5.051133 4.607390 32 F 4.316460 2.707513 4.333472 4.843882 4.059987 16 17 18 19 20 16 H 0.000000 17 C 2.183606 0.000000 18 H 2.468819 1.094192 0.000000 19 H 3.076999 1.091692 1.759701 0.000000 20 C 2.863644 1.527292 2.161957 2.144239 0.000000 21 H 3.253135 2.170673 3.073301 2.496423 1.093467 22 H 3.849358 2.170958 2.501442 2.478349 1.093314 23 H 2.694572 2.180047 2.527970 3.066661 1.094583 24 N 4.151091 3.526425 4.572905 3.129337 3.812201 25 O 5.116735 3.398482 4.229910 2.532456 3.523760 26 O 4.011702 4.667657 5.613264 4.759512 4.956054 27 S 5.354416 4.125506 5.099515 3.400223 4.273004 28 S 4.784432 4.790999 5.824380 4.581591 5.016992 29 O 6.522127 5.377563 6.382902 4.731338 5.229328 30 O 6.010195 5.910837 6.986971 5.675599 5.852850 31 F 6.123723 4.970061 5.804430 4.084676 5.512883 32 F 5.637610 5.628841 6.556803 5.234834 6.193232 21 22 23 24 25 21 H 0.000000 22 H 1.767069 0.000000 23 H 1.769652 1.769569 0.000000 24 N 3.107369 4.474913 4.568913 0.000000 25 O 3.086880 3.555110 4.590228 2.459664 0.000000 26 O 4.311146 5.920839 5.249389 2.454179 4.879956 27 S 3.574633 4.577245 5.226387 1.595416 1.445607 28 S 4.227547 5.810879 5.561040 1.592949 3.977981 29 O 4.358148 5.452670 6.115570 2.591102 2.510052 30 O 4.901339 6.545840 6.379940 2.592554 4.561791 31 F 4.991880 5.813694 6.491347 2.521330 2.442037 32 F 5.544935 6.943784 6.824605 2.527743 4.586469 26 27 28 29 30 26 O 0.000000 27 S 3.978598 0.000000 28 S 1.447805 2.814626 0.000000 29 O 4.565582 1.448559 3.226232 0.000000 30 O 2.510655 3.247690 1.447948 2.978213 0.000000 31 F 4.570700 1.650008 3.383676 2.437414 3.929875 32 F 2.442421 3.363182 1.652724 3.840824 2.439299 31 32 31 F 0.000000 32 F 3.075197 0.000000 Stoichiometry C6H16F2NO4PS2 Framework group C1[X(C6H16F2NO4PS2)] Deg. of freedom 90 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 15 0 -2.628015 -0.453105 -0.368660 2 6 0 -2.734782 -2.199005 0.064271 3 1 0 -1.752921 -2.543819 0.394842 4 1 0 -3.457344 -2.334472 0.871223 5 1 0 -3.050948 -2.772975 -0.808899 6 6 0 -4.261184 0.142504 -0.851606 7 1 0 -4.931266 0.115954 0.009553 8 1 0 -4.185355 1.166880 -1.220368 9 1 0 -4.660922 -0.494606 -1.642773 10 6 0 -1.519364 -0.273729 -1.781833 11 1 0 -1.311929 0.780174 -1.967718 12 1 0 -0.589135 -0.804830 -1.593716 13 1 0 -2.009822 -0.702886 -2.658112 14 6 0 -2.053544 0.472820 1.078899 15 1 0 -1.110839 0.016443 1.382654 16 1 0 -2.784978 0.275257 1.869303 17 6 0 -1.880929 1.978109 0.844060 18 1 0 -2.859966 2.439992 0.684665 19 1 0 -1.290804 2.151858 -0.057802 20 6 0 -1.177107 2.639639 2.027121 21 1 0 -0.185062 2.205790 2.179731 22 1 0 -1.050267 3.711545 1.853149 23 1 0 -1.746790 2.513139 2.953172 24 7 0 1.038561 0.087108 0.264091 25 8 0 1.174469 2.391410 -0.585418 26 8 0 0.501183 -1.988727 1.457878 27 16 0 1.931308 1.162353 -0.505454 28 16 0 1.561764 -1.350948 0.706515 29 8 0 3.340855 1.192672 -0.172917 30 8 0 2.932803 -1.437085 1.164103 31 9 0 1.910738 0.580889 -2.049476 32 9 0 1.578868 -2.175032 -0.725997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5015012 0.2833152 0.2394133 ********************************************************************** 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) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.12489 -89.12382 -77.12231 -24.70184 -24.70036 Alpha occ. eigenvalues -- -19.15014 -19.14996 -19.14876 -19.14804 -14.34703 Alpha occ. eigenvalues -- -10.18688 -10.18622 -10.18500 -10.18423 -10.17224 Alpha occ. eigenvalues -- -10.15362 -8.18282 -8.18170 -6.61751 -6.14745 Alpha occ. eigenvalues -- -6.14631 -6.14441 -6.14393 -6.14330 -6.14284 Alpha occ. eigenvalues -- -4.77796 -4.77791 -4.77759 -1.25442 -1.24744 Alpha occ. eigenvalues -- -1.14139 -1.13069 -1.05265 -1.04901 -0.95187 Alpha occ. eigenvalues -- -0.83138 -0.78131 -0.73885 -0.72253 -0.72137 Alpha occ. eigenvalues -- -0.69598 -0.63926 -0.60356 -0.59962 -0.55775 Alpha occ. eigenvalues -- -0.55198 -0.53252 -0.52386 -0.50405 -0.48432 Alpha occ. eigenvalues -- -0.47585 -0.47169 -0.45818 -0.45543 -0.45285 Alpha occ. eigenvalues -- -0.44986 -0.44252 -0.43253 -0.42746 -0.42120 Alpha occ. eigenvalues -- -0.41837 -0.40967 -0.40517 -0.40080 -0.39539 Alpha occ. eigenvalues -- -0.39342 -0.38929 -0.37354 -0.36778 -0.36634 Alpha occ. eigenvalues -- -0.35114 -0.34644 -0.34337 -0.34080 -0.33576 Alpha occ. eigenvalues -- -0.33156 -0.32270 -0.30655 Alpha virt. eigenvalues -- -0.01235 0.00559 0.03467 0.04499 0.04806 Alpha virt. eigenvalues -- 0.05393 0.05618 0.06046 0.06331 0.06957 Alpha virt. eigenvalues -- 0.08311 0.09093 0.09824 0.10246 0.10660 Alpha virt. eigenvalues -- 0.11192 0.11777 0.12188 0.12685 0.12910 Alpha virt. eigenvalues -- 0.13558 0.13949 0.14910 0.15058 0.15986 Alpha virt. eigenvalues -- 0.16466 0.17332 0.18927 0.19276 0.20540 Alpha virt. eigenvalues -- 0.20968 0.21409 0.22873 0.23120 0.24716 Alpha virt. eigenvalues -- 0.24989 0.25454 0.26411 0.27039 0.28287 Alpha virt. eigenvalues -- 0.29967 0.32979 0.34321 0.34739 0.35041 Alpha virt. eigenvalues -- 0.36708 0.39065 0.41385 0.41960 0.43306 Alpha virt. eigenvalues -- 0.45313 0.46151 0.46606 0.47678 0.49616 Alpha virt. eigenvalues -- 0.50892 0.53829 0.54128 0.54876 0.55823 Alpha virt. eigenvalues -- 0.56819 0.57477 0.57755 0.58362 0.58672 Alpha virt. eigenvalues -- 0.59518 0.59926 0.60286 0.60613 0.61602 Alpha virt. eigenvalues -- 0.61926 0.62509 0.63245 0.63822 0.64708 Alpha virt. eigenvalues -- 0.64867 0.65816 0.66159 0.67188 0.69220 Alpha virt. eigenvalues -- 0.69727 0.69959 0.71538 0.74293 0.74681 Alpha virt. eigenvalues -- 0.78796 0.79303 0.80610 0.82432 0.83041 Alpha virt. eigenvalues -- 0.83650 0.84238 0.85244 0.86308 0.86782 Alpha virt. eigenvalues -- 0.87844 0.88190 0.89488 0.89912 0.90635 Alpha virt. eigenvalues -- 0.92733 0.93314 0.94595 0.96630 0.98037 Alpha virt. eigenvalues -- 0.99342 1.00740 1.01856 1.02785 1.03307 Alpha virt. eigenvalues -- 1.04353 1.05821 1.06736 1.06927 1.08716 Alpha virt. eigenvalues -- 1.09376 1.10810 1.12091 1.12684 1.14308 Alpha virt. eigenvalues -- 1.15303 1.16738 1.19023 1.19125 1.20817 Alpha virt. eigenvalues -- 1.24391 1.26120 1.27163 1.28269 1.30587 Alpha virt. eigenvalues -- 1.35717 1.37676 1.38897 1.41463 1.42778 Alpha virt. eigenvalues -- 1.43610 1.45017 1.45757 1.47499 1.49716 Alpha virt. eigenvalues -- 1.51274 1.51781 1.52192 1.52904 1.53367 Alpha virt. eigenvalues -- 1.53756 1.54952 1.55746 1.56769 1.57638 Alpha virt. eigenvalues -- 1.58320 1.59397 1.61495 1.62471 1.63191 Alpha virt. eigenvalues -- 1.64651 1.66296 1.67200 1.68597 1.69551 Alpha virt. eigenvalues -- 1.70867 1.71731 1.72522 1.73135 1.73740 Alpha virt. eigenvalues -- 1.74857 1.75900 1.78204 1.79208 1.79588 Alpha virt. eigenvalues -- 1.81745 1.84824 1.85711 1.87862 1.88317 Alpha virt. eigenvalues -- 1.89908 1.92527 1.93726 1.94737 1.97945 Alpha virt. eigenvalues -- 2.00285 2.00775 2.03056 2.06731 2.08167 Alpha virt. eigenvalues -- 2.10186 2.11803 2.12560 2.13545 2.15870 Alpha virt. eigenvalues -- 2.16976 2.17224 2.18879 2.21873 2.23019 Alpha virt. eigenvalues -- 2.23864 2.29449 2.30480 2.33225 2.35014 Alpha virt. eigenvalues -- 2.36869 2.37963 2.41403 2.41684 2.44117 Alpha virt. eigenvalues -- 2.44946 2.45953 2.46675 2.47059 2.47618 Alpha virt. eigenvalues -- 2.48164 2.49605 2.51396 2.53791 2.54743 Alpha virt. eigenvalues -- 2.55963 2.56390 2.58624 2.59924 2.60805 Alpha virt. eigenvalues -- 2.61485 2.62074 2.63442 2.66090 2.70152 Alpha virt. eigenvalues -- 2.70748 2.73038 2.74687 2.77840 2.78168 Alpha virt. eigenvalues -- 2.78332 2.78584 2.79386 2.79475 2.80465 Alpha virt. eigenvalues -- 2.80971 2.83146 2.83835 2.84665 2.85356 Alpha virt. eigenvalues -- 2.88799 2.95283 2.95436 2.96285 2.97471 Alpha virt. eigenvalues -- 2.97478 2.98459 3.03860 3.08053 3.09225 Alpha virt. eigenvalues -- 3.10324 3.26421 3.32916 3.33080 3.36225 Alpha virt. eigenvalues -- 3.37899 3.39652 3.47804 3.49247 3.68865 Alpha virt. eigenvalues -- 3.71050 3.71483 3.72075 3.73778 3.75151 Alpha virt. eigenvalues -- 3.75266 3.75715 3.76087 3.76205 3.76928 Alpha virt. eigenvalues -- 3.78678 3.79542 3.80589 3.81260 3.81965 Alpha virt. eigenvalues -- 3.82636 3.84103 3.86604 3.99015 4.04683 Alpha virt. eigenvalues -- 4.07520 4.12567 4.16866 4.25585 4.74907 Alpha virt. eigenvalues -- 4.79181 4.80645 4.84452 4.86486 4.87468 Alpha virt. eigenvalues -- 4.88709 4.90330 4.97326 5.00833 5.16388 Alpha virt. eigenvalues -- 5.18655 6.07261 6.10152 6.10654 6.11782 Alpha virt. eigenvalues -- 6.12935 6.14337 7.12267 7.79773 7.89788 Alpha virt. eigenvalues -- 13.98853 13.99122 14.02024 17.12370 17.14566 Alpha virt. eigenvalues -- 17.21098 17.31602 17.36235 17.43489 23.83402 Alpha virt. eigenvalues -- 23.87005 23.88254 23.88780 23.89677 23.94213 Alpha virt. eigenvalues -- 35.30628 49.75860 49.77379 49.79711 49.80967 Alpha virt. eigenvalues -- 66.69092 66.70063 163.25370 188.81898 188.93537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.250980 0.354687 -0.023216 -0.022624 -0.026531 0.333056 2 C 0.354687 5.159993 0.384156 0.387146 0.387870 -0.049295 3 H -0.023216 0.384156 0.457091 -0.010248 -0.009760 0.003302 4 H -0.022624 0.387146 -0.010248 0.473022 -0.010973 -0.002014 5 H -0.026531 0.387870 -0.009760 -0.010973 0.477292 -0.002097 6 C 0.333056 -0.049295 0.003302 -0.002014 -0.002097 5.157793 7 H -0.029960 -0.002010 -0.000022 0.000580 -0.000112 0.389783 8 H -0.029625 0.003261 -0.000133 0.000009 -0.000064 0.390207 9 H -0.030767 -0.003147 0.000030 -0.000109 0.000746 0.392015 10 C 0.343825 -0.049101 -0.002235 0.003500 -0.002193 -0.054528 11 H -0.025821 0.003192 0.000035 -0.000139 -0.000026 -0.001196 12 H -0.028187 -0.003056 0.000984 0.000059 -0.000270 0.003035 13 H -0.026487 -0.002211 -0.000191 -0.000097 0.000309 -0.003581 14 C 0.334702 -0.048186 -0.002419 -0.002035 0.003442 -0.051719 15 H -0.038424 -0.002113 0.000739 -0.000133 0.000034 0.003373 16 H -0.031790 -0.002212 0.000038 0.000806 -0.000019 -0.004028 17 C -0.056211 0.002980 0.000033 0.000000 -0.000154 -0.000894 18 H -0.009298 -0.000053 -0.000011 -0.000004 0.000001 0.002090 19 H -0.010032 0.000080 0.000023 0.000002 -0.000005 -0.000959 20 C 0.009372 -0.000128 -0.000009 -0.000006 0.000007 -0.000178 21 H -0.000040 -0.000004 -0.000003 0.000000 0.000000 0.000001 22 H -0.000853 0.000005 0.000000 0.000000 0.000000 0.000016 23 H -0.000178 0.000000 0.000001 0.000003 0.000000 -0.000013 24 N -0.003572 -0.000174 -0.000550 -0.000023 -0.000038 -0.000015 25 O -0.000369 0.000000 0.000000 0.000000 0.000000 0.000002 26 O 0.009434 -0.005479 0.011192 0.000053 0.000029 0.000003 27 S -0.000466 -0.000019 0.000038 -0.000003 -0.000003 -0.000016 28 S 0.002055 -0.000024 -0.001418 0.000021 0.000042 -0.000022 29 O 0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 30 O 0.000122 -0.000001 -0.000030 0.000000 0.000000 0.000000 31 F -0.001663 0.000001 0.000003 0.000000 0.000000 0.000000 32 F 0.000291 -0.000064 0.000239 -0.000003 -0.000017 0.000000 7 8 9 10 11 12 1 P -0.029960 -0.029625 -0.030767 0.343825 -0.025821 -0.028187 2 C -0.002010 0.003261 -0.003147 -0.049101 0.003192 -0.003056 3 H -0.000022 -0.000133 0.000030 -0.002235 0.000035 0.000984 4 H 0.000580 0.000009 -0.000109 0.003500 -0.000139 0.000059 5 H -0.000112 -0.000064 0.000746 -0.002193 -0.000026 -0.000270 6 C 0.389783 0.390207 0.392015 -0.054528 -0.001196 0.003035 7 H 0.475010 -0.010339 -0.009671 0.003322 -0.000057 -0.000166 8 H -0.010339 0.472089 -0.010703 -0.002236 0.000738 0.000014 9 H -0.009671 -0.010703 0.475798 -0.002458 -0.000194 -0.000106 10 C 0.003322 -0.002236 -0.002458 5.167721 0.387681 0.375697 11 H -0.000057 0.000738 -0.000194 0.387681 0.464669 -0.008497 12 H -0.000166 0.000014 -0.000106 0.375697 -0.008497 0.488349 13 H 0.000079 -0.000065 0.000677 0.390890 -0.011467 -0.012772 14 C -0.002295 -0.002357 0.003286 -0.047162 -0.003022 -0.002261 15 H 0.000005 -0.000116 -0.000171 -0.002866 -0.000202 0.000135 16 H 0.000638 -0.000155 -0.000081 0.003254 0.000025 -0.000030 17 C 0.000139 0.001972 -0.000081 -0.001885 0.001343 0.000439 18 H 0.000572 0.000748 0.000137 -0.000144 -0.000131 -0.000041 19 H -0.000041 -0.000300 -0.000101 0.001666 0.002041 -0.000157 20 C -0.000040 -0.000032 0.000014 -0.000215 -0.000079 -0.000009 21 H -0.000001 0.000002 0.000001 0.000046 -0.000017 0.000038 22 H 0.000003 0.000005 -0.000001 0.000008 0.000017 -0.000001 23 H -0.000001 0.000000 -0.000002 -0.000006 -0.000005 0.000000 24 N 0.000000 0.000006 -0.000001 -0.004063 -0.001170 0.002596 25 O 0.000000 -0.000001 0.000000 -0.000320 0.002695 -0.000889 26 O 0.000002 0.000001 0.000001 -0.000418 0.000004 -0.001344 27 S -0.000001 -0.000006 -0.000001 -0.002228 0.001499 -0.004495 28 S 0.000001 0.000004 0.000001 -0.000892 -0.000136 -0.004667 29 O 0.000000 0.000000 0.000000 -0.000007 0.000012 -0.000062 30 O 0.000000 0.000000 0.000000 -0.000002 0.000001 -0.000016 31 F 0.000000 0.000000 0.000000 0.000469 0.001480 0.006235 32 F 0.000000 0.000000 0.000000 -0.002731 -0.000064 0.015168 13 14 15 16 17 18 1 P -0.026487 0.334702 -0.038424 -0.031790 -0.056211 -0.009298 2 C -0.002211 -0.048186 -0.002113 -0.002212 0.002980 -0.000053 3 H -0.000191 -0.002419 0.000739 0.000038 0.000033 -0.000011 4 H -0.000097 -0.002035 -0.000133 0.000806 0.000000 -0.000004 5 H 0.000309 0.003442 0.000034 -0.000019 -0.000154 0.000001 6 C -0.003581 -0.051719 0.003373 -0.004028 -0.000894 0.002090 7 H 0.000079 -0.002295 0.000005 0.000638 0.000139 0.000572 8 H -0.000065 -0.002357 -0.000116 -0.000155 0.001972 0.000748 9 H 0.000677 0.003286 -0.000171 -0.000081 -0.000081 0.000137 10 C 0.390890 -0.047162 -0.002866 0.003254 -0.001885 -0.000144 11 H -0.011467 -0.003022 -0.000202 0.000025 0.001343 -0.000131 12 H -0.012772 -0.002261 0.000135 -0.000030 0.000439 -0.000041 13 H 0.476945 0.003163 -0.000141 -0.000115 -0.000115 -0.000051 14 C 0.003163 5.322118 0.390840 0.393513 0.312264 -0.039559 15 H -0.000141 0.390840 0.486392 -0.013833 -0.028408 0.006234 16 H -0.000115 0.393513 -0.013833 0.490420 -0.025282 -0.005751 17 C -0.000115 0.312264 -0.028408 -0.025282 4.950069 0.410636 18 H -0.000051 -0.039559 0.006234 -0.005751 0.410636 0.573671 19 H 0.000046 -0.044459 -0.001879 0.007050 0.411941 -0.032530 20 C 0.000018 -0.052011 -0.008741 -0.004836 0.360286 -0.034562 21 H -0.000002 -0.008035 0.003642 -0.000579 -0.035312 0.008061 22 H -0.000002 0.008023 0.000403 0.000013 -0.030694 -0.004285 23 H 0.000000 -0.005753 -0.000819 0.004005 -0.037406 -0.006904 24 N 0.000323 -0.014135 -0.003597 0.000298 0.004403 0.000137 25 O 0.000002 0.000047 -0.000828 -0.000013 -0.006340 0.000102 26 O -0.000008 -0.004501 0.014237 -0.000057 0.000010 -0.000005 27 S 0.000188 0.000810 -0.000624 -0.000044 -0.001298 0.000059 28 S 0.000071 0.000443 -0.012372 0.000294 0.000243 -0.000014 29 O 0.000000 -0.000001 -0.000039 0.000000 -0.000006 0.000000 30 O 0.000000 0.000005 -0.000621 0.000001 0.000000 0.000000 31 F -0.000162 0.000006 0.000081 0.000000 -0.000001 0.000000 32 F -0.000091 -0.000002 -0.000576 0.000001 0.000001 0.000000 19 20 21 22 23 24 1 P -0.010032 0.009372 -0.000040 -0.000853 -0.000178 -0.003572 2 C 0.000080 -0.000128 -0.000004 0.000005 0.000000 -0.000174 3 H 0.000023 -0.000009 -0.000003 0.000000 0.000001 -0.000550 4 H 0.000002 -0.000006 0.000000 0.000000 0.000003 -0.000023 5 H -0.000005 0.000007 0.000000 0.000000 0.000000 -0.000038 6 C -0.000959 -0.000178 0.000001 0.000016 -0.000013 -0.000015 7 H -0.000041 -0.000040 -0.000001 0.000003 -0.000001 0.000000 8 H -0.000300 -0.000032 0.000002 0.000005 0.000000 0.000006 9 H -0.000101 0.000014 0.000001 -0.000001 -0.000002 -0.000001 10 C 0.001666 -0.000215 0.000046 0.000008 -0.000006 -0.004063 11 H 0.002041 -0.000079 -0.000017 0.000017 -0.000005 -0.001170 12 H -0.000157 -0.000009 0.000038 -0.000001 0.000000 0.002596 13 H 0.000046 0.000018 -0.000002 -0.000002 0.000000 0.000323 14 C -0.044459 -0.052011 -0.008035 0.008023 -0.005753 -0.014135 15 H -0.001879 -0.008741 0.003642 0.000403 -0.000819 -0.003597 16 H 0.007050 -0.004836 -0.000579 0.000013 0.004005 0.000298 17 C 0.411941 0.360286 -0.035312 -0.030694 -0.037406 0.004403 18 H -0.032530 -0.034562 0.008061 -0.004285 -0.006904 0.000137 19 H 0.559804 -0.036908 -0.007057 -0.005702 0.008504 -0.000049 20 C -0.036908 4.864656 0.405318 0.405189 0.405180 -0.001751 21 H -0.007057 0.405318 0.568836 -0.027204 -0.030605 0.005361 22 H -0.005702 0.405189 -0.027204 0.563700 -0.028734 0.000000 23 H 0.008504 0.405180 -0.030605 -0.028734 0.580975 -0.000011 24 N -0.000049 -0.001751 0.005361 0.000000 -0.000011 7.501386 25 O 0.011014 0.002964 0.002266 0.000381 0.000079 -0.055295 26 O -0.000029 0.000018 -0.000212 0.000000 0.000001 -0.058324 27 S -0.005422 0.001036 -0.002759 0.000305 0.000016 0.275891 28 S 0.000120 0.000450 -0.000393 0.000004 0.000021 0.276033 29 O -0.000035 0.000007 -0.000361 0.000001 0.000000 -0.057143 30 O 0.000000 0.000001 -0.000035 0.000000 0.000000 -0.056205 31 F -0.000472 0.000001 -0.000034 0.000001 0.000000 -0.041421 32 F 0.000002 0.000000 0.000002 0.000000 0.000000 -0.040474 25 26 27 28 29 30 1 P -0.000369 0.009434 -0.000466 0.002055 0.000018 0.000122 2 C 0.000000 -0.005479 -0.000019 -0.000024 0.000000 -0.000001 3 H 0.000000 0.011192 0.000038 -0.001418 0.000000 -0.000030 4 H 0.000000 0.000053 -0.000003 0.000021 0.000000 0.000000 5 H 0.000000 0.000029 -0.000003 0.000042 0.000000 0.000000 6 C 0.000002 0.000003 -0.000016 -0.000022 0.000000 0.000000 7 H 0.000000 0.000002 -0.000001 0.000001 0.000000 0.000000 8 H -0.000001 0.000001 -0.000006 0.000004 0.000000 0.000000 9 H 0.000000 0.000001 -0.000001 0.000001 0.000000 0.000000 10 C -0.000320 -0.000418 -0.002228 -0.000892 -0.000007 -0.000002 11 H 0.002695 0.000004 0.001499 -0.000136 0.000012 0.000001 12 H -0.000889 -0.001344 -0.004495 -0.004667 -0.000062 -0.000016 13 H 0.000002 -0.000008 0.000188 0.000071 0.000000 0.000000 14 C 0.000047 -0.004501 0.000810 0.000443 -0.000001 0.000005 15 H -0.000828 0.014237 -0.000624 -0.012372 -0.000039 -0.000621 16 H -0.000013 -0.000057 -0.000044 0.000294 0.000000 0.000001 17 C -0.006340 0.000010 -0.001298 0.000243 -0.000006 0.000000 18 H 0.000102 -0.000005 0.000059 -0.000014 0.000000 0.000000 19 H 0.011014 -0.000029 -0.005422 0.000120 -0.000035 0.000000 20 C 0.002964 0.000018 0.001036 0.000450 0.000007 0.000001 21 H 0.002266 -0.000212 -0.002759 -0.000393 -0.000361 -0.000035 22 H 0.000381 0.000000 0.000305 0.000004 0.000001 0.000000 23 H 0.000079 0.000001 0.000016 0.000021 0.000000 0.000000 24 N -0.055295 -0.058324 0.275891 0.276033 -0.057143 -0.056205 25 O 8.176858 -0.000008 0.460168 -0.001193 -0.045148 -0.000022 26 O -0.000008 8.187663 -0.001788 0.445113 -0.000020 -0.044772 27 S 0.460168 -0.001788 13.406239 -0.014686 0.475659 0.000298 28 S -0.001193 0.445113 -0.014686 13.443249 0.001496 0.474423 29 O -0.045148 -0.000020 0.475659 0.001496 8.159638 0.000419 30 O -0.000022 -0.044772 0.000298 0.474423 0.000419 8.152234 31 F -0.036286 -0.000008 0.157725 0.000335 -0.036797 -0.000077 32 F -0.000008 -0.035445 0.001368 0.145470 -0.000115 -0.036214 31 32 1 P -0.001663 0.000291 2 C 0.000001 -0.000064 3 H 0.000003 0.000239 4 H 0.000000 -0.000003 5 H 0.000000 -0.000017 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 C 0.000469 -0.002731 11 H 0.001480 -0.000064 12 H 0.006235 0.015168 13 H -0.000162 -0.000091 14 C 0.000006 -0.000002 15 H 0.000081 -0.000576 16 H 0.000000 0.000001 17 C -0.000001 0.000001 18 H 0.000000 0.000000 19 H -0.000472 0.000002 20 C 0.000001 0.000000 21 H -0.000034 0.000002 22 H 0.000001 0.000000 23 H 0.000000 0.000000 24 N -0.041421 -0.040474 25 O -0.036286 -0.000008 26 O -0.000008 -0.035445 27 S 0.157725 0.001368 28 S 0.000335 0.145470 29 O -0.036797 -0.000115 30 O -0.000077 -0.036214 31 F 9.293479 0.000299 32 F 0.000299 9.296389 Mulliken charges: 1 1 P 0.757572 2 C -0.516093 3 H 0.192342 4 H 0.183209 5 H 0.182491 6 C -0.504117 7 H 0.184580 8 H 0.187077 9 H 0.184889 10 C -0.502387 11 H 0.186794 12 H 0.174278 13 H 0.184844 14 C -0.442748 15 H 0.210388 16 H 0.188471 17 C -0.232673 18 H 0.130894 19 H 0.143845 20 C -0.315013 21 H 0.119078 22 H 0.119400 23 H 0.111652 24 N -0.728424 25 O -0.509858 26 O -0.515342 27 S 1.252564 28 S 1.245928 29 O -0.497517 30 O -0.489510 31 F -0.343191 32 F -0.343426 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.757572 2 C 0.041950 6 C 0.052429 10 C 0.043529 14 C -0.043889 17 C 0.042066 20 C 0.035118 24 N -0.728424 25 O -0.509858 26 O -0.515342 27 S 1.252564 28 S 1.245928 29 O -0.497517 30 O -0.489510 31 F -0.343191 32 F -0.343426 Electronic spatial extent (au): = 4992.7383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -20.0413 Y= -1.3638 Z= -2.3200 Tot= 20.2211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.7845 YY= -127.4299 ZZ= -117.7709 XY= 4.7635 XZ= 3.8264 YZ= 7.6199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5439 YY= -10.1015 ZZ= -0.4425 XY= 4.7635 XZ= 3.8264 YZ= 7.6199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -192.5815 YYY= -25.3778 ZZZ= -23.3982 XYY= -31.4397 XXY= -21.9816 XXZ= -27.1576 XZZ= -18.6973 YZZ= 1.1135 YYZ= -11.0500 XYZ= 4.9857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3467.5631 YYYY= -1779.6786 ZZZZ= -948.3138 XXXY= 42.5090 XXXZ= -9.2779 YYYX= 10.4236 YYYZ= 12.1587 ZZZX= 4.3422 ZZZY= 3.8421 XXYY= -889.6869 XXZZ= -726.7532 YYZZ= -461.8424 XXYZ= 24.1481 YYXZ= -0.8485 ZZXY= 20.8909 N-N= 1.849069887260D+03 E-N=-8.268349091661D+03 KE= 1.927560105642D+03 1\1\GINC-CX1-138-17-1\FOpt\RB3LYP\6-311G(d,p)\C6H16F2N1O4P1S2\SL7514\2 9-Jan-2018\0\\# opt b3lyp/6-311g(d,p) scrf=(smd,solvent=generic) int=u ltrafine empiricaldispersion=gd3bj\\p1113_cHN1_opt_b3lyp_6311gdp_gd3bj _SMD\\0,1\P,-0.5450500985,0.2764555746,-0.0249294902\C,-0.6018548648,- 1.4693693076,0.4176341258\H,0.3761271613,-1.771610395,0.7976689453\H,- 1.3562723907,-1.6287108843,1.1903457551\H,-0.8522726634,-2.0616628386, -0.4645833366\C,-2.1758717474,0.801686455,-0.5904226758\H,-2.884916282 9,0.7536758123,0.237985613\H,-2.1238718601,1.8257774777,-0.9640718963\ H,-2.5110837504,0.1434554813,-1.3941698355\C,0.6220344811,0.4913011947 ,-1.3851116104\H,0.7954049177,1.5515016181,-1.5700783852\H,1.562854924 1,-0.0001386943,-1.1482004625\H,0.1919667599,0.0365699974,-2.280013554 8\C,-0.0786419045,1.2348319131,1.4402536459\H,0.8660571648,0.819344569 5,1.7926096448\H,-0.8386097325,1.0129724508,2.1965545009\C,0.044090471 1,2.7442800093,1.2007892912\H,-0.9440242444,3.1647655268,0.9908426567\ H,0.6693431806,2.9358276499,0.3266273467\C,0.6629792465,3.441967383,2. 4102640825\H,1.6632695246,3.0499758279,2.6138104757\H,0.7546148839,4.5 169490973,2.233194051\H,0.0550576422,3.2986254569,3.3091498555\N,3.062 0832864,0.9700079944,0.7772926038\O,3.1454154496,3.2721214856,-0.08484 11178\O,2.5523072729,-1.1178692094,1.9621515139\S,3.9465822702,2.07551 87547,0.0418619772\S,3.6211119521,-0.4424842036,1.2567068365\O,5.33615 56308,2.1655431862,0.4409920531\O,4.9709529204,-0.4695382204,1.7799192 255\F,4.0236974908,1.4832410329,-1.4962493657\F,3.7402749486,-1.274881 1563,-0.1661113094\\Version=ES64L-G09RevD.01\State=1-A\HF=-1931.624058 8\RMSD=5.906e-09\RMSF=1.204e-05\Dipole=-7.8037777,-0.8638204,-1.283185 3\Quadrupole=7.2589064,-7.117406,-0.1415004,3.8883287,2.9518471,6.0162 277\PG=C01 [X(C6H16F2N1O4P1S2)]\\@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 11 hours 11 minutes 35.4 seconds. File lengths (MBytes): RWF= 290 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 16:53:20 2018.