Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/106824/Gau-596549.inp" -scrdir="/scratch/webmo-1704971/106824/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 596550. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Feb-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C12H15N enamine conformer 2 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 N 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 C 11 B12 4 A11 3 D10 0 C 13 B13 11 A12 4 D11 0 C 14 B14 13 A13 11 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 11 D20 0 H 3 B23 2 A22 1 D21 0 H 2 B24 1 A23 6 D22 0 H 2 B25 1 A24 6 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.53605 B2 1.50731 B3 1.34691 B4 1.51981 B5 1.53272 B6 1.09694 B7 1.09877 B8 1.09786 B9 1.09651 B10 1.40733 B11 1.01112 B12 1.39929 B13 1.40556 B14 1.39509 B15 1.3948 B16 1.39786 B17 1.39073 B18 1.08799 B19 1.08715 B20 1.08604 B21 1.08727 B22 1.08351 B23 1.09069 B24 1.103 B25 1.09932 B26 1.099 B27 1.09681 A1 112.5755 A2 124.45582 A3 121.76064 A4 110.66644 A5 110.72721 A6 109.49697 A7 108.56001 A8 110.73974 A9 120.17007 A10 114.68256 A11 129.00968 A12 123.40685 A13 120.30408 A14 121.03601 A15 118.86541 A16 120.59685 A17 120.13164 A18 120.12001 A19 120.58642 A20 118.96106 A21 119.97635 A22 116.72225 A23 109.53552 A24 109.92616 A25 109.46721 A26 110.14484 D1 12.28594 D2 -1.61054 D3 -41.50992 D4 -176.7116 D5 -59.10108 D6 72.50339 D7 -171.442 D8 170.95926 D9 161.03765 D10 -34.57 D11 -17.80281 D12 179.55459 D13 1.50532 D14 -0.0918 D15 -1.10653 D16 -178.41444 D17 179.63241 D18 179.47935 D19 -179.82994 D20 -2.42486 D21 -170.91399 D22 80.53747 D23 -164.28657 D24 78.53132 D25 -164.37964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.536 estimate D2E/DX2 ! ! R2 R(1,6) 1.5327 estimate D2E/DX2 ! ! R3 R(1,27) 1.099 estimate D2E/DX2 ! ! R4 R(1,28) 1.0968 estimate D2E/DX2 ! ! R5 R(2,3) 1.5073 estimate D2E/DX2 ! ! R6 R(2,25) 1.103 estimate D2E/DX2 ! ! R7 R(2,26) 1.0993 estimate D2E/DX2 ! ! R8 R(3,4) 1.3469 estimate D2E/DX2 ! ! R9 R(3,24) 1.0907 estimate D2E/DX2 ! ! R10 R(4,5) 1.5198 estimate D2E/DX2 ! ! R11 R(4,11) 1.4073 estimate D2E/DX2 ! ! R12 R(5,6) 1.5362 estimate D2E/DX2 ! ! R13 R(5,9) 1.0979 estimate D2E/DX2 ! ! R14 R(5,10) 1.0965 estimate D2E/DX2 ! ! R15 R(6,7) 1.0969 estimate D2E/DX2 ! ! R16 R(6,8) 1.0988 estimate D2E/DX2 ! ! R17 R(11,12) 1.0111 estimate D2E/DX2 ! ! R18 R(11,13) 1.3993 estimate D2E/DX2 ! ! R19 R(13,14) 1.4056 estimate D2E/DX2 ! ! R20 R(13,18) 1.4087 estimate D2E/DX2 ! ! R21 R(14,15) 1.3951 estimate D2E/DX2 ! ! R22 R(14,23) 1.0835 estimate D2E/DX2 ! ! R23 R(15,16) 1.3948 estimate D2E/DX2 ! ! R24 R(15,22) 1.0873 estimate D2E/DX2 ! ! R25 R(16,17) 1.3979 estimate D2E/DX2 ! ! R26 R(16,21) 1.086 estimate D2E/DX2 ! ! R27 R(17,18) 1.3907 estimate D2E/DX2 ! ! R28 R(17,20) 1.0872 estimate D2E/DX2 ! ! R29 R(18,19) 1.088 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.6664 estimate D2E/DX2 ! ! A2 A(2,1,27) 109.4672 estimate D2E/DX2 ! ! A3 A(2,1,28) 110.1448 estimate D2E/DX2 ! ! A4 A(6,1,27) 108.9057 estimate D2E/DX2 ! ! A5 A(6,1,28) 110.8054 estimate D2E/DX2 ! ! A6 A(27,1,28) 106.7563 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.5755 estimate D2E/DX2 ! ! A8 A(1,2,25) 109.5355 estimate D2E/DX2 ! ! A9 A(1,2,26) 109.9262 estimate D2E/DX2 ! ! A10 A(3,2,25) 109.4743 estimate D2E/DX2 ! ! A11 A(3,2,26) 109.8233 estimate D2E/DX2 ! ! A12 A(25,2,26) 105.245 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.4558 estimate D2E/DX2 ! ! A14 A(2,3,24) 116.7222 estimate D2E/DX2 ! ! A15 A(4,3,24) 118.7469 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.7606 estimate D2E/DX2 ! ! A17 A(3,4,11) 120.1701 estimate D2E/DX2 ! ! A18 A(5,4,11) 117.6692 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3008 estimate D2E/DX2 ! ! A20 A(4,5,9) 110.9316 estimate D2E/DX2 ! ! A21 A(4,5,10) 109.1222 estimate D2E/DX2 ! ! A22 A(6,5,9) 108.56 estimate D2E/DX2 ! ! A23 A(6,5,10) 110.7397 estimate D2E/DX2 ! ! A24 A(9,5,10) 106.0624 estimate D2E/DX2 ! ! A25 A(1,6,5) 110.5384 estimate D2E/DX2 ! ! A26 A(1,6,7) 110.7272 estimate D2E/DX2 ! ! A27 A(1,6,8) 109.497 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.6059 estimate D2E/DX2 ! ! A29 A(5,6,8) 109.5093 estimate D2E/DX2 ! ! A30 A(7,6,8) 106.8869 estimate D2E/DX2 ! ! A31 A(4,11,12) 114.6826 estimate D2E/DX2 ! ! A32 A(4,11,13) 129.0097 estimate D2E/DX2 ! ! A33 A(12,11,13) 114.6553 estimate D2E/DX2 ! ! A34 A(11,13,14) 123.4069 estimate D2E/DX2 ! ! A35 A(11,13,18) 118.2139 estimate D2E/DX2 ! ! A36 A(14,13,18) 118.368 estimate D2E/DX2 ! ! A37 A(13,14,15) 120.3041 estimate D2E/DX2 ! ! A38 A(13,14,23) 119.9764 estimate D2E/DX2 ! ! A39 A(15,14,23) 119.6901 estimate D2E/DX2 ! ! A40 A(14,15,16) 121.036 estimate D2E/DX2 ! ! A41 A(14,15,22) 118.9611 estimate D2E/DX2 ! ! A42 A(16,15,22) 119.9895 estimate D2E/DX2 ! ! A43 A(15,16,17) 118.8654 estimate D2E/DX2 ! ! A44 A(15,16,21) 120.5864 estimate D2E/DX2 ! ! A45 A(17,16,21) 120.5468 estimate D2E/DX2 ! ! A46 A(16,17,18) 120.5968 estimate D2E/DX2 ! ! A47 A(16,17,20) 120.12 estimate D2E/DX2 ! ! A48 A(18,17,20) 119.2791 estimate D2E/DX2 ! ! A49 A(13,18,17) 120.8023 estimate D2E/DX2 ! ! A50 A(13,18,19) 119.0626 estimate D2E/DX2 ! ! A51 A(17,18,19) 120.1316 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -41.5099 estimate D2E/DX2 ! ! D2 D(6,1,2,25) 80.5375 estimate D2E/DX2 ! ! D3 D(6,1,2,26) -164.2866 estimate D2E/DX2 ! ! D4 D(27,1,2,3) 78.5313 estimate D2E/DX2 ! ! D5 D(27,1,2,25) -159.4213 estimate D2E/DX2 ! ! D6 D(27,1,2,26) -44.2453 estimate D2E/DX2 ! ! D7 D(28,1,2,3) -164.3796 estimate D2E/DX2 ! ! D8 D(28,1,2,25) -42.3323 estimate D2E/DX2 ! ! D9 D(28,1,2,26) 72.8437 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 61.6273 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -176.7116 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -59.1011 estimate D2E/DX2 ! ! D13 D(27,1,6,5) -58.7495 estimate D2E/DX2 ! ! D14 D(27,1,6,7) 62.9116 estimate D2E/DX2 ! ! D15 D(27,1,6,8) -179.4779 estimate D2E/DX2 ! ! D16 D(28,1,6,5) -175.8875 estimate D2E/DX2 ! ! D17 D(28,1,6,7) -54.2264 estimate D2E/DX2 ! ! D18 D(28,1,6,8) 63.3841 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 12.2859 estimate D2E/DX2 ! ! D20 D(1,2,3,24) -170.914 estimate D2E/DX2 ! ! D21 D(25,2,3,4) -109.7961 estimate D2E/DX2 ! ! D22 D(25,2,3,24) 67.004 estimate D2E/DX2 ! ! D23 D(26,2,3,4) 135.1203 estimate D2E/DX2 ! ! D24 D(26,2,3,24) -48.0796 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -1.6105 estimate D2E/DX2 ! ! D26 D(2,3,4,11) 170.9593 estimate D2E/DX2 ! ! D27 D(24,3,4,5) -178.3505 estimate D2E/DX2 ! ! D28 D(24,3,4,11) -5.7807 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 20.5558 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -100.4356 estimate D2E/DX2 ! ! D31 D(3,4,5,10) 143.0674 estimate D2E/DX2 ! ! D32 D(11,4,5,6) -152.192 estimate D2E/DX2 ! ! D33 D(11,4,5,9) 86.8166 estimate D2E/DX2 ! ! D34 D(11,4,5,10) -29.6804 estimate D2E/DX2 ! ! D35 D(3,4,11,12) 161.0376 estimate D2E/DX2 ! ! D36 D(3,4,11,13) -34.57 estimate D2E/DX2 ! ! D37 D(5,4,11,12) -26.0941 estimate D2E/DX2 ! ! D38 D(5,4,11,13) 138.2983 estimate D2E/DX2 ! ! D39 D(4,5,6,1) -49.8675 estimate D2E/DX2 ! ! D40 D(4,5,6,7) -172.1879 estimate D2E/DX2 ! ! D41 D(4,5,6,8) 70.8536 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 72.5034 estimate D2E/DX2 ! ! D43 D(9,5,6,7) -49.817 estimate D2E/DX2 ! ! D44 D(9,5,6,8) -166.7755 estimate D2E/DX2 ! ! D45 D(10,5,6,1) -171.442 estimate D2E/DX2 ! ! D46 D(10,5,6,7) 66.2376 estimate D2E/DX2 ! ! D47 D(10,5,6,8) -50.7209 estimate D2E/DX2 ! ! D48 D(4,11,13,14) -17.8028 estimate D2E/DX2 ! ! D49 D(4,11,13,18) 163.4372 estimate D2E/DX2 ! ! D50 D(12,11,13,14) 146.593 estimate D2E/DX2 ! ! D51 D(12,11,13,18) -32.1669 estimate D2E/DX2 ! ! D52 D(11,13,14,15) 179.5546 estimate D2E/DX2 ! ! D53 D(11,13,14,23) -2.4249 estimate D2E/DX2 ! ! D54 D(18,13,14,15) -1.6873 estimate D2E/DX2 ! ! D55 D(18,13,14,23) 176.3333 estimate D2E/DX2 ! ! D56 D(11,13,18,17) 179.3252 estimate D2E/DX2 ! ! D57 D(11,13,18,19) -1.3526 estimate D2E/DX2 ! ! D58 D(14,13,18,17) 0.5016 estimate D2E/DX2 ! ! D59 D(14,13,18,19) 179.8238 estimate D2E/DX2 ! ! D60 D(13,14,15,16) 1.5053 estimate D2E/DX2 ! ! D61 D(13,14,15,22) -179.8299 estimate D2E/DX2 ! ! D62 D(23,14,15,16) -176.5209 estimate D2E/DX2 ! ! D63 D(23,14,15,22) 2.1438 estimate D2E/DX2 ! ! D64 D(14,15,16,17) -0.0918 estimate D2E/DX2 ! ! D65 D(14,15,16,21) 179.4793 estimate D2E/DX2 ! ! D66 D(22,15,16,17) -178.7429 estimate D2E/DX2 ! ! D67 D(22,15,16,21) 0.8282 estimate D2E/DX2 ! ! D68 D(15,16,17,18) -1.1065 estimate D2E/DX2 ! ! D69 D(15,16,17,20) 179.6324 estimate D2E/DX2 ! ! D70 D(21,16,17,18) 179.3221 estimate D2E/DX2 ! ! D71 D(21,16,17,20) 0.0611 estimate D2E/DX2 ! ! D72 D(16,17,18,13) 0.9005 estimate D2E/DX2 ! ! D73 D(16,17,18,19) -178.4144 estimate D2E/DX2 ! ! D74 D(20,17,18,13) -179.8323 estimate D2E/DX2 ! ! D75 D(20,17,18,19) 0.8528 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 165 maximum allowed number of steps= 168. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536047 3 6 0 1.391814 0.000000 2.114704 4 6 0 2.512063 0.236328 1.405229 5 6 0 2.471041 0.496715 -0.091542 6 6 0 1.073909 0.950446 -0.540939 7 1 0 1.036224 0.995681 -1.636295 8 1 0 0.882398 1.967801 -0.172702 9 1 0 2.743154 -0.405835 -0.654263 10 1 0 3.224811 1.251431 -0.345632 11 7 0 3.744550 0.402576 2.063944 12 1 0 4.557730 0.275400 1.476636 13 6 0 4.007370 0.993402 3.304858 14 6 0 3.106483 1.850393 3.960272 15 6 0 3.431582 2.397096 5.201926 16 6 0 4.661898 2.133507 5.803845 17 6 0 5.573183 1.305326 5.142256 18 6 0 5.250144 0.734877 3.915726 19 1 0 5.954930 0.070863 3.419651 20 1 0 6.540413 1.091113 5.590008 21 1 0 4.910747 2.569740 6.766784 22 1 0 2.717294 3.055132 5.690744 23 1 0 2.168457 2.114470 3.486611 24 1 0 1.475375 -0.153842 3.191247 25 1 0 -0.551584 0.881096 1.904881 26 1 0 -0.559507 -0.868962 1.910706 27 1 0 0.206025 -1.015487 -0.366262 28 1 0 -0.991685 0.277263 -0.377737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536047 0.000000 3 C 2.531624 1.507312 0.000000 4 C 2.888075 2.526544 1.346909 0.000000 5 C 2.522132 3.000302 2.505789 1.519805 0.000000 6 C 1.532724 2.523984 2.838460 2.523058 1.536167 7 H 2.177752 3.482656 3.897156 3.464908 2.166548 8 H 2.163490 2.751488 3.060061 2.853712 2.166672 9 H 2.849150 3.533702 3.107733 2.169627 1.097860 10 H 3.476341 3.937791 3.313489 2.145683 1.096507 11 N 4.294600 3.802946 2.387470 1.407327 2.505356 12 H 4.798875 4.566429 3.241296 2.047285 2.619625 13 C 5.288473 4.491609 3.040468 2.533317 3.760657 14 C 5.362644 4.353282 3.125727 3.080063 4.318962 15 C 6.676965 5.564216 4.408816 4.464229 5.705689 16 C 7.744015 6.670776 5.371691 5.250610 6.498810 17 C 7.694611 6.765278 5.324828 4.947584 6.137571 18 C 6.590672 5.810932 4.320930 3.748097 4.882451 19 H 6.867331 6.246133 4.746572 3.992319 4.964606 20 H 8.672700 7.771881 6.306849 5.871170 7.013780 21 H 8.746906 7.620998 6.374033 6.320187 7.568767 22 H 7.007288 5.829153 4.886593 5.133558 6.327793 23 H 4.618403 3.602484 2.637477 2.824470 3.938510 24 H 3.519156 2.222631 1.090685 2.101622 3.491601 25 H 2.170056 1.103002 2.144096 3.170380 3.642761 26 H 2.172312 1.099324 2.145778 3.303288 3.880501 27 H 1.099004 2.166204 2.931297 3.165917 2.737247 28 H 1.096814 2.173219 3.459798 3.931526 3.481457 6 7 8 9 10 6 C 0.000000 7 H 1.096937 0.000000 8 H 1.098766 1.763742 0.000000 9 H 2.153769 2.417074 3.054253 0.000000 10 H 2.180623 2.553652 2.455604 1.753219 0.000000 11 N 3.770664 4.623698 3.955304 3.007486 2.607056 12 H 4.082071 4.755013 4.369508 2.880537 2.459668 13 C 4.837065 5.765649 4.775806 4.385287 3.742333 14 C 5.020177 6.028108 4.694872 5.149418 4.348973 15 C 6.374317 7.379903 5.963997 6.528805 5.668394 16 C 7.384416 8.354392 7.073274 7.199791 6.376468 17 C 7.257281 8.162637 7.119769 6.673587 5.969478 18 C 6.111405 6.974961 6.108400 5.335824 4.746364 19 H 6.346992 7.114180 6.498766 5.209560 4.798400 20 H 8.215289 9.084309 8.123456 7.459956 6.800789 21 H 8.411079 9.386231 8.046514 8.283986 7.427433 22 H 6.779697 7.794411 6.239321 7.227591 6.320502 23 H 4.332915 5.364495 3.881498 4.881500 4.067776 24 H 3.912780 4.981910 4.021088 4.056934 4.188655 25 H 2.937528 3.882549 2.748378 4.365857 4.411702 26 H 3.462493 4.313290 3.803538 4.207270 4.889600 27 H 2.156067 2.519328 3.065119 2.625194 3.775237 28 H 2.178644 2.492491 2.532221 3.806851 4.327687 11 12 13 14 15 11 N 0.000000 12 H 1.011121 0.000000 13 C 1.399292 2.039809 0.000000 14 C 2.469689 3.279507 1.405559 0.000000 15 C 3.731352 4.432559 2.429146 1.395090 0.000000 16 C 4.221909 4.710430 2.823683 2.428627 1.394799 17 C 3.692541 3.940642 2.434153 2.789048 2.404574 18 C 2.409633 2.576764 1.408717 2.416949 2.779289 19 H 2.614145 2.401939 2.158066 3.401859 3.867188 20 H 4.552369 4.638561 3.412882 3.876134 3.394264 21 H 5.307854 5.777047 3.909713 3.413112 2.160212 22 H 4.609228 5.373343 3.406974 2.144154 1.087273 23 H 2.727385 3.623644 2.161348 1.083506 2.148876 24 H 2.594141 3.553175 2.782099 2.696085 3.791683 25 H 4.325627 5.162881 4.770388 4.306463 5.388355 26 H 4.490567 5.261567 5.125273 5.003509 6.117848 27 H 4.520836 4.898979 5.653581 5.945152 7.283863 28 H 5.330050 5.851043 6.250193 6.171552 7.429106 16 17 18 19 20 16 C 0.000000 17 C 1.397864 0.000000 18 C 2.422229 1.390735 0.000000 19 H 3.407464 2.153369 1.087993 0.000000 20 H 2.158965 1.087154 2.143576 2.468633 0.000000 21 H 1.086036 2.162557 3.407410 4.305578 2.495386 22 H 2.154918 3.393930 3.866472 4.954393 4.299274 23 H 3.403996 3.871438 3.403558 4.303277 4.958380 24 H 4.712915 4.767351 3.945069 4.490999 5.740956 25 H 6.629544 6.940701 6.142062 6.729467 7.995041 26 H 7.171780 7.265007 6.351728 6.752635 8.233348 27 H 8.236577 8.033451 6.844145 6.968730 8.946473 28 H 8.580245 8.638561 7.589708 7.919484 9.644109 21 22 23 24 25 21 H 0.000000 22 H 2.490924 0.000000 23 H 4.299646 2.458510 0.000000 24 H 5.657220 4.252924 2.390155 0.000000 25 H 7.505110 5.453875 3.379601 2.614268 0.000000 26 H 8.082688 6.358037 4.338909 2.508372 1.750086 27 H 9.266531 7.717754 5.337827 3.874217 3.054356 28 H 9.546639 7.635414 5.319305 4.360033 2.401800 26 27 28 26 H 0.000000 27 H 2.406676 0.000000 28 H 2.595685 1.762341 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.796191 0.534379 -0.174625 2 6 0 2.638584 1.415322 -0.667902 3 6 0 1.339899 0.657745 -0.775064 4 6 0 1.128547 -0.568925 -0.260499 5 6 0 2.224967 -1.332318 0.464003 6 6 0 3.330188 -0.386813 0.958286 7 1 0 4.169130 -0.974586 1.350676 8 1 0 2.948611 0.220097 1.790960 9 1 0 2.678020 -2.086119 -0.193130 10 1 0 1.784051 -1.885701 1.301670 11 7 0 -0.168127 -1.115706 -0.245213 12 1 0 -0.201647 -2.119782 -0.130872 13 6 0 -1.395564 -0.466992 -0.070323 14 6 0 -1.518810 0.821136 0.478435 15 6 0 -2.775741 1.410863 0.614895 16 6 0 -3.934153 0.729351 0.241953 17 6 0 -3.819006 -0.563496 -0.276999 18 6 0 -2.569549 -1.151901 -0.440648 19 1 0 -2.487104 -2.148520 -0.869229 20 1 0 -4.708993 -1.115565 -0.568625 21 1 0 -4.909591 1.192225 0.359176 22 1 0 -2.845519 2.409314 1.039619 23 1 0 -0.638313 1.347533 0.827171 24 1 0 0.510482 1.172577 -1.261490 25 1 0 2.509551 2.271499 0.015417 26 1 0 2.893253 1.858189 -1.641311 27 1 0 4.166875 -0.082308 -1.005347 28 1 0 4.634765 1.160979 0.152739 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1748195 0.3960289 0.3611958 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 744.8491543233 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.63D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.048438101 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0100 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.34753 -10.22382 -10.21525 -10.18980 -10.18330 Alpha occ. eigenvalues -- -10.18137 -10.18038 -10.18030 -10.17891 -10.17750 Alpha occ. eigenvalues -- -10.17445 -10.17275 -10.16354 -0.93580 -0.83812 Alpha occ. eigenvalues -- -0.81713 -0.74606 -0.73922 -0.73234 -0.70481 Alpha occ. eigenvalues -- -0.62650 -0.61001 -0.59638 -0.57759 -0.52860 Alpha occ. eigenvalues -- -0.51236 -0.49688 -0.47809 -0.45207 -0.43664 Alpha occ. eigenvalues -- -0.42861 -0.42530 -0.41094 -0.40689 -0.39490 Alpha occ. eigenvalues -- -0.38425 -0.37538 -0.36226 -0.35119 -0.33527 Alpha occ. eigenvalues -- -0.32764 -0.32060 -0.31385 -0.30441 -0.24129 Alpha occ. eigenvalues -- -0.23919 -0.17681 Alpha virt. eigenvalues -- 0.00730 0.01057 0.04986 0.08960 0.09353 Alpha virt. eigenvalues -- 0.10340 0.12566 0.13779 0.14989 0.15811 Alpha virt. eigenvalues -- 0.16309 0.16764 0.17100 0.17339 0.17653 Alpha virt. eigenvalues -- 0.19056 0.19492 0.20010 0.21164 0.22652 Alpha virt. eigenvalues -- 0.23674 0.25505 0.26439 0.27558 0.28507 Alpha virt. eigenvalues -- 0.31313 0.32462 0.34070 0.36100 0.39835 Alpha virt. eigenvalues -- 0.44205 0.47478 0.51579 0.52642 0.52997 Alpha virt. eigenvalues -- 0.53916 0.54783 0.56158 0.56660 0.57123 Alpha virt. eigenvalues -- 0.58417 0.59164 0.60432 0.60575 0.61063 Alpha virt. eigenvalues -- 0.62192 0.62370 0.62964 0.64145 0.64490 Alpha virt. eigenvalues -- 0.65479 0.66481 0.67403 0.68872 0.70897 Alpha virt. eigenvalues -- 0.71504 0.72694 0.77072 0.78662 0.80599 Alpha virt. eigenvalues -- 0.81159 0.83170 0.84349 0.84951 0.85242 Alpha virt. eigenvalues -- 0.85499 0.86811 0.87357 0.87610 0.90242 Alpha virt. eigenvalues -- 0.90481 0.90770 0.92668 0.93601 0.94364 Alpha virt. eigenvalues -- 0.94909 0.95759 0.96452 0.96636 0.98119 Alpha virt. eigenvalues -- 1.02025 1.03123 1.06178 1.06890 1.11257 Alpha virt. eigenvalues -- 1.14536 1.16887 1.17532 1.19034 1.19934 Alpha virt. eigenvalues -- 1.24459 1.27270 1.28351 1.34153 1.38245 Alpha virt. eigenvalues -- 1.42741 1.44312 1.45528 1.47602 1.49133 Alpha virt. eigenvalues -- 1.49541 1.50863 1.52694 1.54834 1.59144 Alpha virt. eigenvalues -- 1.63241 1.65378 1.69656 1.74565 1.77000 Alpha virt. eigenvalues -- 1.77986 1.80276 1.83273 1.84840 1.85617 Alpha virt. eigenvalues -- 1.87295 1.89948 1.90795 1.92232 1.94249 Alpha virt. eigenvalues -- 1.96342 1.96645 1.97197 1.99211 2.00636 Alpha virt. eigenvalues -- 2.02388 2.06578 2.09853 2.11770 2.14873 Alpha virt. eigenvalues -- 2.15313 2.16677 2.17685 2.18767 2.21207 Alpha virt. eigenvalues -- 2.24688 2.27879 2.31637 2.32148 2.33045 Alpha virt. eigenvalues -- 2.36868 2.38320 2.40497 2.40990 2.46310 Alpha virt. eigenvalues -- 2.47386 2.50287 2.55986 2.56938 2.59046 Alpha virt. eigenvalues -- 2.59872 2.61905 2.65944 2.69199 2.71030 Alpha virt. eigenvalues -- 2.71842 2.74542 2.75352 2.77023 2.87271 Alpha virt. eigenvalues -- 2.87973 3.01858 3.04133 3.25513 3.42857 Alpha virt. eigenvalues -- 4.05619 4.10043 4.12900 4.14921 4.16076 Alpha virt. eigenvalues -- 4.22712 4.25867 4.34696 4.39154 4.44483 Alpha virt. eigenvalues -- 4.50702 4.62545 4.72519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.006244 0.372827 -0.040619 -0.018028 -0.038527 0.374959 2 C 0.372827 5.017812 0.368968 -0.013864 -0.026185 -0.040816 3 C -0.040619 0.368968 5.020936 0.682268 -0.062116 -0.011534 4 C -0.018028 -0.013864 0.682268 4.546113 0.373165 -0.026157 5 C -0.038527 -0.026185 -0.062116 0.373165 5.143913 0.368423 6 C 0.374959 -0.040816 -0.011534 -0.026157 0.368423 4.988029 7 H -0.035066 0.004970 0.000337 0.004466 -0.032810 0.368248 8 H -0.042045 -0.003803 0.000447 -0.003229 -0.040848 0.378623 9 H -0.006707 0.000910 -0.002710 -0.029702 0.354472 -0.032416 10 H 0.005465 0.000053 0.002919 -0.040253 0.356742 -0.027782 11 N 0.000145 0.004906 -0.051953 0.279944 -0.063600 0.002264 12 H -0.000007 -0.000133 0.006290 -0.038465 -0.004470 -0.000024 13 C 0.000008 0.000218 -0.009825 -0.026494 0.004124 -0.000068 14 C 0.000013 -0.000351 -0.005762 -0.006520 0.000060 -0.000027 15 C -0.000000 -0.000008 0.000077 0.000406 -0.000003 -0.000000 16 C 0.000000 0.000000 -0.000003 0.000004 0.000000 -0.000000 17 C -0.000000 -0.000000 0.000004 -0.000100 0.000002 -0.000000 18 C -0.000000 0.000002 0.000340 0.004704 -0.000218 0.000003 19 H -0.000000 0.000000 -0.000003 0.000004 -0.000005 0.000000 20 H 0.000000 0.000000 -0.000000 0.000001 -0.000000 0.000000 21 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000019 -0.000003 -0.000000 0.000000 23 H -0.000066 0.000364 0.007422 0.006701 -0.000234 0.000086 24 H 0.004483 -0.048807 0.353238 -0.036394 0.006937 -0.000154 25 H -0.030979 0.357775 -0.037022 -0.004686 0.000909 -0.006370 26 H -0.034430 0.370210 -0.035966 0.001464 -0.000001 0.005888 27 H 0.377758 -0.040039 -0.000211 -0.000417 -0.003922 -0.044655 28 H 0.368531 -0.032112 0.004237 0.000395 0.004863 -0.034651 7 8 9 10 11 12 1 C -0.035066 -0.042045 -0.006707 0.005465 0.000145 -0.000007 2 C 0.004970 -0.003803 0.000910 0.000053 0.004906 -0.000133 3 C 0.000337 0.000447 -0.002710 0.002919 -0.051953 0.006290 4 C 0.004466 -0.003229 -0.029702 -0.040253 0.279944 -0.038465 5 C -0.032810 -0.040848 0.354472 0.356742 -0.063600 -0.004470 6 C 0.368248 0.378623 -0.032416 -0.027782 0.002264 -0.000024 7 H 0.611500 -0.037228 -0.004497 -0.002917 -0.000112 0.000004 8 H -0.037228 0.600397 0.005690 -0.004486 0.000103 0.000008 9 H -0.004497 0.005690 0.601743 -0.040333 0.000161 0.001741 10 H -0.002917 -0.004486 -0.040333 0.604769 0.001936 0.002597 11 N -0.000112 0.000103 0.000161 0.001936 7.148004 0.312924 12 H 0.000004 0.000008 0.001741 0.002597 0.312924 0.431358 13 C 0.000001 0.000007 -0.000160 0.000331 0.259510 -0.030256 14 C 0.000000 -0.000035 0.000004 0.000007 -0.064724 0.005806 15 C 0.000000 0.000000 0.000000 -0.000001 0.005235 -0.000073 16 C -0.000000 0.000000 -0.000000 0.000000 0.000510 -0.000001 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.005084 -0.000046 18 C 0.000000 0.000000 0.000008 -0.000078 -0.056995 -0.007355 19 H 0.000000 -0.000000 0.000001 -0.000007 -0.006737 0.006128 20 H -0.000000 0.000000 0.000000 0.000000 -0.000122 -0.000010 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000004 -0.000000 22 H 0.000000 -0.000000 0.000000 -0.000000 -0.000124 0.000004 23 H 0.000000 0.000150 0.000012 -0.000068 -0.010222 -0.000085 24 H 0.000007 -0.000084 -0.000209 -0.000152 -0.012660 0.000018 25 H -0.000271 0.003269 -0.000061 0.000099 -0.000065 -0.000002 26 H -0.000113 0.000044 0.000114 -0.000010 -0.000053 0.000007 27 H -0.003994 0.005952 0.003964 0.000145 -0.000045 -0.000002 28 H -0.003612 -0.003245 -0.000104 -0.000132 0.000003 -0.000000 13 14 15 16 17 18 1 C 0.000008 0.000013 -0.000000 0.000000 -0.000000 -0.000000 2 C 0.000218 -0.000351 -0.000008 0.000000 -0.000000 0.000002 3 C -0.009825 -0.005762 0.000077 -0.000003 0.000004 0.000340 4 C -0.026494 -0.006520 0.000406 0.000004 -0.000100 0.004704 5 C 0.004124 0.000060 -0.000003 0.000000 0.000002 -0.000218 6 C -0.000068 -0.000027 -0.000000 -0.000000 -0.000000 0.000003 7 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 8 H 0.000007 -0.000035 0.000000 0.000000 -0.000000 0.000000 9 H -0.000160 0.000004 0.000000 -0.000000 -0.000000 0.000008 10 H 0.000331 0.000007 -0.000001 0.000000 -0.000000 -0.000078 11 N 0.259510 -0.064724 0.005235 0.000510 0.005084 -0.056995 12 H -0.030256 0.005806 -0.000073 -0.000001 -0.000046 -0.007355 13 C 4.532517 0.535605 -0.010321 -0.036029 -0.011878 0.518712 14 C 0.535605 4.996414 0.526690 -0.040640 -0.042778 -0.060231 15 C -0.010321 0.526690 4.862067 0.548537 -0.024318 -0.042643 16 C -0.036029 -0.040640 0.548537 4.875312 0.549372 -0.042642 17 C -0.011878 -0.042778 -0.024318 0.549372 4.841252 0.540010 18 C 0.518712 -0.060231 -0.042643 -0.042642 0.540010 5.014838 19 H -0.050433 0.006336 0.000330 0.005000 -0.039738 0.347188 20 H 0.003892 0.000755 0.004801 -0.043265 0.355431 -0.040234 21 H 0.000639 0.004858 -0.043572 0.359053 -0.043653 0.004872 22 H 0.003418 -0.040422 0.355978 -0.043511 0.004707 0.000948 23 H -0.038240 0.347682 -0.043254 0.004563 0.000340 0.006023 24 H 0.005362 0.004364 0.000221 -0.000021 -0.000015 -0.000224 25 H 0.000006 0.000172 -0.000003 0.000000 -0.000000 -0.000000 26 H -0.000009 -0.000014 0.000000 0.000000 0.000000 0.000000 27 H 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000066 0.004483 2 C 0.000000 0.000000 -0.000000 0.000000 0.000364 -0.048807 3 C -0.000003 -0.000000 0.000000 0.000019 0.007422 0.353238 4 C 0.000004 0.000001 -0.000000 -0.000003 0.006701 -0.036394 5 C -0.000005 -0.000000 0.000000 -0.000000 -0.000234 0.006937 6 C 0.000000 0.000000 -0.000000 0.000000 0.000086 -0.000154 7 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000007 8 H -0.000000 0.000000 -0.000000 -0.000000 0.000150 -0.000084 9 H 0.000001 0.000000 0.000000 0.000000 0.000012 -0.000209 10 H -0.000007 0.000000 -0.000000 -0.000000 -0.000068 -0.000152 11 N -0.006737 -0.000122 0.000004 -0.000124 -0.010222 -0.012660 12 H 0.006128 -0.000010 -0.000000 0.000004 -0.000085 0.000018 13 C -0.050433 0.003892 0.000639 0.003418 -0.038240 0.005362 14 C 0.006336 0.000755 0.004858 -0.040422 0.347682 0.004364 15 C 0.000330 0.004801 -0.043572 0.355978 -0.043254 0.000221 16 C 0.005000 -0.043265 0.359053 -0.043511 0.004563 -0.000021 17 C -0.039738 0.355431 -0.043653 0.004707 0.000340 -0.000015 18 C 0.347188 -0.040234 0.004872 0.000948 0.006023 -0.000224 19 H 0.622862 -0.006558 -0.000174 0.000017 -0.000166 -0.000005 20 H -0.006558 0.606692 -0.005555 -0.000206 0.000015 -0.000000 21 H -0.000174 -0.005555 0.608963 -0.005583 -0.000167 0.000000 22 H 0.000017 -0.000206 -0.005583 0.606155 -0.005732 -0.000004 23 H -0.000166 0.000015 -0.000167 -0.005732 0.589542 -0.002237 24 H -0.000005 -0.000000 0.000000 -0.000004 -0.002237 0.596420 25 H -0.000000 0.000000 -0.000000 -0.000001 -0.000002 0.001055 26 H 0.000000 -0.000000 0.000000 0.000000 0.000023 -0.003137 27 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000049 28 H -0.000000 0.000000 -0.000000 0.000000 -0.000001 -0.000128 25 26 27 28 1 C -0.030979 -0.034430 0.377758 0.368531 2 C 0.357775 0.370210 -0.040039 -0.032112 3 C -0.037022 -0.035966 -0.000211 0.004237 4 C -0.004686 0.001464 -0.000417 0.000395 5 C 0.000909 -0.000001 -0.003922 0.004863 6 C -0.006370 0.005888 -0.044655 -0.034651 7 H -0.000271 -0.000113 -0.003994 -0.003612 8 H 0.003269 0.000044 0.005952 -0.003245 9 H -0.000061 0.000114 0.003964 -0.000104 10 H 0.000099 -0.000010 0.000145 -0.000132 11 N -0.000065 -0.000053 -0.000045 0.000003 12 H -0.000002 0.000007 -0.000002 -0.000000 13 C 0.000006 -0.000009 0.000001 -0.000000 14 C 0.000172 -0.000014 -0.000000 0.000000 15 C -0.000003 0.000000 -0.000000 -0.000000 16 C 0.000000 0.000000 0.000000 -0.000000 17 C -0.000000 0.000000 -0.000000 0.000000 18 C -0.000000 0.000000 -0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 22 H -0.000001 0.000000 -0.000000 0.000000 23 H -0.000002 0.000023 0.000001 -0.000001 24 H 0.001055 -0.003137 -0.000049 -0.000128 25 H 0.622598 -0.044570 0.005781 -0.005189 26 H -0.044570 0.609191 -0.006919 -0.000835 27 H 0.005781 -0.006919 0.607634 -0.036297 28 H -0.005189 -0.000835 -0.036297 0.606834 Mulliken charges: 1 1 C -0.263959 2 C -0.292897 3 C -0.189780 4 C 0.344674 5 C -0.340673 6 C -0.261868 7 H 0.131088 8 H 0.140314 9 H 0.148080 10 H 0.141157 11 N -0.753319 12 H 0.314042 13 C 0.349364 14 C -0.167261 15 C -0.140148 16 C -0.136241 17 C -0.133675 18 C -0.187027 19 H 0.115958 20 H 0.124363 21 H 0.120316 22 H 0.124339 23 H 0.137550 24 H 0.132174 25 H 0.137556 26 H 0.139115 27 H 0.135315 28 H 0.131444 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002800 2 C -0.016226 3 C -0.057606 4 C 0.344674 5 C -0.051436 6 C 0.009533 11 N -0.439277 13 C 0.349364 14 C -0.029711 15 C -0.015809 16 C -0.015924 17 C -0.009313 18 C -0.071069 Electronic spatial extent (au): = 3130.7008 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0598 Y= -0.9858 Z= 0.4714 Tot= 1.5223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.7551 YY= -71.3867 ZZ= -80.9865 XY= -0.0423 XZ= 1.0354 YZ= 1.3946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9543 YY= 4.3227 ZZ= -5.2771 XY= -0.0423 XZ= 1.0354 YZ= 1.3946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.3805 YYY= -11.0885 ZZZ= 0.8003 XYY= -2.7329 XXY= -1.3893 XXZ= -1.7035 XZZ= 7.8156 YZZ= 0.9839 YYZ= 0.9830 XYZ= -6.4777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3338.3078 YYYY= -564.5305 ZZZZ= -256.8906 XXXY= -5.9940 XXXZ= 15.8856 YYYX= -2.3756 YYYZ= 12.9348 ZZZX= 2.5591 ZZZY= -3.1345 XXYY= -653.7774 XXZZ= -645.9104 YYZZ= -138.5156 XXYZ= 22.5653 YYXZ= -2.5332 ZZXY= 1.7347 N-N= 7.448491543233D+02 E-N=-2.696117525752D+03 KE= 5.158968526657D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239716 -0.000166185 0.000363866 2 6 0.000574613 -0.002201970 -0.001066970 3 6 -0.002517124 -0.002703121 -0.000335358 4 6 -0.008829812 0.010082585 0.011928919 5 6 0.002537925 -0.000817212 0.002211613 6 6 0.000006245 0.000075221 -0.001205928 7 1 -0.000108998 0.000024067 -0.000086434 8 1 0.000282341 -0.000111176 0.000055369 9 1 0.001654721 -0.002429609 0.000263832 10 1 -0.000040028 0.001392511 -0.000403381 11 7 0.004913125 -0.001491960 -0.014073402 12 1 0.001313121 -0.001421683 0.001784178 13 6 0.000715033 -0.001151241 0.003225621 14 6 0.000255266 0.001686254 0.001490173 15 6 0.000522427 0.000486339 -0.002052083 16 6 0.001335051 -0.000579287 0.000381716 17 6 -0.000210289 0.001208303 0.000995927 18 6 -0.000896203 -0.000217527 -0.001109548 19 1 -0.000037272 -0.000152849 0.000061274 20 1 0.000026043 -0.000018459 0.000022039 21 1 -0.000043434 -0.000294065 0.000234983 22 1 -0.000015958 0.000120087 -0.000104776 23 1 -0.000780500 -0.001911445 0.000269167 24 1 -0.000383107 0.000279417 -0.002638702 25 1 0.000185202 -0.000015935 0.000208169 26 1 -0.000282428 0.000137685 -0.000135055 27 1 -0.000049190 0.000025375 -0.000009507 28 1 0.000112946 0.000165880 -0.000275705 ------------------------------------------------------------------- Cartesian Forces: Max 0.014073402 RMS 0.002757944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014243974 RMS 0.001843220 Search for a local minimum. Step number 1 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00479 0.00586 0.01159 0.01284 0.01595 Eigenvalues --- 0.01670 0.01701 0.01772 0.01912 0.02016 Eigenvalues --- 0.02079 0.02096 0.02132 0.02137 0.02153 Eigenvalues --- 0.02156 0.02173 0.02931 0.03034 0.04101 Eigenvalues --- 0.04250 0.04891 0.05251 0.05746 0.05982 Eigenvalues --- 0.07330 0.07961 0.07991 0.09147 0.09343 Eigenvalues --- 0.09436 0.11736 0.12153 0.15768 0.15977 Eigenvalues --- 0.15990 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.18465 0.18993 0.21998 0.22000 0.22102 Eigenvalues --- 0.22992 0.23468 0.24779 0.24994 0.27972 Eigenvalues --- 0.28103 0.28277 0.30006 0.31120 0.33352 Eigenvalues --- 0.33757 0.33793 0.33819 0.33920 0.34023 Eigenvalues --- 0.34037 0.34071 0.34734 0.35046 0.35130 Eigenvalues --- 0.35144 0.35275 0.35574 0.41300 0.41735 Eigenvalues --- 0.44428 0.45006 0.45475 0.45738 0.45785 Eigenvalues --- 0.46345 0.46918 0.53613 RFO step: Lambda=-5.02413397D-03 EMin= 4.79347921D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12146759 RMS(Int)= 0.00355108 Iteration 2 RMS(Cart)= 0.00836026 RMS(Int)= 0.00109203 Iteration 3 RMS(Cart)= 0.00001773 RMS(Int)= 0.00109196 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90271 -0.00002 0.00000 0.00200 0.00172 2.90443 R2 2.89643 0.00023 0.00000 0.00047 -0.00092 2.89551 R3 2.07682 -0.00003 0.00000 -0.00009 -0.00009 2.07673 R4 2.07268 0.00004 0.00000 0.00010 0.00010 2.07278 R5 2.84841 0.00046 0.00000 0.00156 0.00178 2.85019 R6 2.08437 -0.00004 0.00000 -0.00010 -0.00010 2.08427 R7 2.07742 -0.00001 0.00000 -0.00003 -0.00003 2.07739 R8 2.54529 0.00105 0.00000 0.00123 0.00199 2.54728 R9 2.06110 -0.00267 0.00000 -0.00759 -0.00759 2.05351 R10 2.87202 -0.00146 0.00000 -0.00625 -0.00572 2.86630 R11 2.65946 0.00162 0.00000 0.00361 0.00361 2.66307 R12 2.90293 -0.00041 0.00000 -0.00062 -0.00036 2.90257 R13 2.07466 0.00227 0.00000 0.00660 0.00660 2.08126 R14 2.07210 0.00102 0.00000 0.00296 0.00296 2.07506 R15 2.07291 0.00009 0.00000 0.00026 0.00026 2.07317 R16 2.07637 -0.00013 0.00000 -0.00039 -0.00039 2.07598 R17 1.91074 0.00020 0.00000 0.00043 0.00043 1.91117 R18 2.64428 0.00284 0.00000 0.00615 0.00615 2.65042 R19 2.65612 0.00009 0.00000 0.00019 0.00020 2.65632 R20 2.66209 -0.00050 0.00000 -0.00112 -0.00111 2.66098 R21 2.63634 -0.00061 0.00000 -0.00131 -0.00131 2.63502 R22 2.04753 0.00009 0.00000 0.00025 0.00025 2.04778 R23 2.63579 0.00092 0.00000 0.00196 0.00195 2.63774 R24 2.05465 0.00004 0.00000 0.00010 0.00010 2.05475 R25 2.64158 -0.00111 0.00000 -0.00239 -0.00239 2.63919 R26 2.05231 0.00008 0.00000 0.00022 0.00022 2.05253 R27 2.62811 0.00089 0.00000 0.00188 0.00188 2.62999 R28 2.05442 0.00004 0.00000 0.00010 0.00010 2.05452 R29 2.05601 0.00004 0.00000 0.00012 0.00012 2.05612 A1 1.93149 0.00065 0.00000 0.00586 0.00525 1.93675 A2 1.91056 -0.00052 0.00000 -0.00323 -0.00315 1.90741 A3 1.92239 0.00033 0.00000 0.00288 0.00317 1.92556 A4 1.90076 -0.00010 0.00000 -0.00289 -0.00274 1.89802 A5 1.93392 -0.00048 0.00000 -0.00199 -0.00180 1.93212 A6 1.86325 0.00010 0.00000 -0.00102 -0.00111 1.86214 A7 1.96481 0.00037 0.00000 0.00466 0.00452 1.96933 A8 1.91176 0.00009 0.00000 0.00293 0.00374 1.91550 A9 1.91857 -0.00026 0.00000 -0.00460 -0.00533 1.91324 A10 1.91069 -0.00039 0.00000 -0.00353 -0.00355 1.90714 A11 1.91678 0.00018 0.00000 0.00173 0.00183 1.91861 A12 1.83687 -0.00001 0.00000 -0.00161 -0.00163 1.83524 A13 2.17216 -0.00099 0.00000 -0.00559 -0.00419 2.16798 A14 2.03719 0.00033 0.00000 0.00275 0.00180 2.03899 A15 2.07252 0.00068 0.00000 0.00457 0.00356 2.07608 A16 2.12512 -0.00003 0.00000 0.00199 -0.00037 2.12475 A17 2.09736 0.01424 0.00000 0.06497 0.05945 2.15681 A18 2.05372 -0.01384 0.00000 -0.04800 -0.05298 2.00074 A19 1.94257 0.00134 0.00000 0.00389 0.00465 1.94721 A20 1.93612 -0.00136 0.00000 -0.01350 -0.01407 1.92205 A21 1.90454 -0.00024 0.00000 0.00242 0.00252 1.90707 A22 1.89473 0.00028 0.00000 0.00774 0.00875 1.90348 A23 1.93277 -0.00041 0.00000 -0.00332 -0.00474 1.92803 A24 1.85114 0.00033 0.00000 0.00253 0.00261 1.85375 A25 1.92926 -0.00115 0.00000 -0.00235 -0.00136 1.92790 A26 1.93255 -0.00015 0.00000 -0.00001 0.00000 1.93255 A27 1.91108 0.00091 0.00000 0.00193 0.00133 1.91242 A28 1.91298 0.00081 0.00000 0.00307 0.00286 1.91584 A29 1.91130 -0.00022 0.00000 -0.00327 -0.00366 1.90764 A30 1.86553 -0.00016 0.00000 0.00069 0.00085 1.86638 A31 2.00159 0.00027 0.00000 0.00734 0.00702 2.00860 A32 2.25164 0.00283 0.00000 0.01466 0.01432 2.26597 A33 2.00111 -0.00279 0.00000 -0.01140 -0.01177 1.98935 A34 2.15386 0.00148 0.00000 0.00564 0.00553 2.15939 A35 2.06322 -0.00129 0.00000 -0.00521 -0.00531 2.05791 A36 2.06591 -0.00020 0.00000 -0.00091 -0.00099 2.06493 A37 2.09970 -0.00021 0.00000 -0.00084 -0.00085 2.09885 A38 2.09398 -0.00061 0.00000 -0.00374 -0.00376 2.09022 A39 2.08899 0.00082 0.00000 0.00495 0.00492 2.09391 A40 2.11248 0.00056 0.00000 0.00259 0.00254 2.11502 A41 2.07626 -0.00036 0.00000 -0.00163 -0.00166 2.07460 A42 2.09421 -0.00020 0.00000 -0.00064 -0.00067 2.09354 A43 2.07459 -0.00041 0.00000 -0.00177 -0.00179 2.07281 A44 2.10463 0.00030 0.00000 0.00146 0.00146 2.10609 A45 2.10394 0.00011 0.00000 0.00035 0.00035 2.10428 A46 2.10481 -0.00012 0.00000 -0.00044 -0.00044 2.10437 A47 2.09649 0.00006 0.00000 0.00024 0.00023 2.09672 A48 2.08181 0.00006 0.00000 0.00022 0.00022 2.08203 A49 2.10840 0.00039 0.00000 0.00184 0.00184 2.11024 A50 2.07803 -0.00020 0.00000 -0.00089 -0.00090 2.07713 A51 2.09669 -0.00019 0.00000 -0.00087 -0.00089 2.09580 D1 -0.72448 0.00019 0.00000 0.01055 0.01031 -0.71417 D2 1.40564 0.00000 0.00000 0.01128 0.01154 1.41718 D3 -2.86734 -0.00011 0.00000 0.00842 0.00869 -2.85865 D4 1.37063 0.00014 0.00000 0.00857 0.00818 1.37881 D5 -2.78243 -0.00005 0.00000 0.00931 0.00940 -2.77302 D6 -0.77223 -0.00016 0.00000 0.00644 0.00656 -0.76567 D7 -2.86897 0.00014 0.00000 0.00711 0.00680 -2.86216 D8 -0.73884 -0.00005 0.00000 0.00784 0.00803 -0.73081 D9 1.27136 -0.00016 0.00000 0.00498 0.00518 1.27655 D10 1.07560 -0.00070 0.00000 -0.01529 -0.01568 1.05992 D11 -3.08420 -0.00056 0.00000 -0.01300 -0.01299 -3.09719 D12 -1.03151 -0.00029 0.00000 -0.01098 -0.01113 -1.04264 D13 -1.02537 -0.00039 0.00000 -0.01308 -0.01328 -1.03865 D14 1.09801 -0.00025 0.00000 -0.01079 -0.01059 1.08743 D15 -3.13248 0.00002 0.00000 -0.00877 -0.00873 -3.14121 D16 -3.06982 -0.00017 0.00000 -0.00894 -0.00925 -3.07906 D17 -0.94643 -0.00003 0.00000 -0.00666 -0.00656 -0.95299 D18 1.10626 0.00024 0.00000 -0.00464 -0.00470 1.10156 D19 0.21443 -0.00028 0.00000 0.00754 0.00864 0.22307 D20 -2.98301 0.00025 0.00000 0.04453 0.04625 -2.93676 D21 -1.91630 -0.00036 0.00000 0.00316 0.00332 -1.91298 D22 1.16944 0.00017 0.00000 0.04015 0.04094 1.21038 D23 2.35829 -0.00023 0.00000 0.00612 0.00626 2.36455 D24 -0.83915 0.00030 0.00000 0.04311 0.04387 -0.79528 D25 -0.02811 -0.00037 0.00000 -0.02774 -0.02826 -0.05637 D26 2.98380 0.00202 0.00000 0.14403 0.14913 3.13293 D27 -3.11280 -0.00090 0.00000 -0.06536 -0.06657 3.10381 D28 -0.10089 0.00149 0.00000 0.10641 0.11083 0.00993 D29 0.35877 0.00104 0.00000 0.02632 0.02573 0.38450 D30 -1.75293 0.00071 0.00000 0.02308 0.02113 -1.73180 D31 2.49700 0.00124 0.00000 0.02635 0.02456 2.52155 D32 -2.65625 -0.00327 0.00000 -0.14930 -0.14457 -2.80082 D33 1.51523 -0.00360 0.00000 -0.15254 -0.14917 1.36607 D34 -0.51802 -0.00307 0.00000 -0.14926 -0.14574 -0.66377 D35 2.81064 -0.00217 0.00000 -0.11260 -0.11323 2.69741 D36 -0.60336 -0.00123 0.00000 -0.06544 -0.06582 -0.66918 D37 -0.45543 0.00102 0.00000 0.05550 0.05588 -0.39955 D38 2.41376 0.00197 0.00000 0.10266 0.10329 2.51705 D39 -0.87035 -0.00022 0.00000 -0.00405 -0.00379 -0.87414 D40 -3.00525 0.00019 0.00000 -0.00455 -0.00480 -3.01004 D41 1.23663 0.00004 0.00000 -0.00526 -0.00535 1.23128 D42 1.26542 -0.00087 0.00000 -0.01323 -0.01250 1.25292 D43 -0.86947 -0.00047 0.00000 -0.01372 -0.01352 -0.88299 D44 -2.91078 -0.00061 0.00000 -0.01443 -0.01407 -2.92485 D45 -2.99223 -0.00054 0.00000 -0.00750 -0.00689 -2.99912 D46 1.15606 -0.00013 0.00000 -0.00799 -0.00790 1.14816 D47 -0.88525 -0.00028 0.00000 -0.00870 -0.00845 -0.89370 D48 -0.31072 -0.00033 0.00000 -0.00850 -0.00841 -0.31913 D49 2.85252 0.00030 0.00000 0.01785 0.01795 2.87047 D50 2.55853 0.00100 0.00000 0.04105 0.04095 2.59948 D51 -0.56142 0.00163 0.00000 0.06740 0.06731 -0.49411 D52 3.13382 0.00114 0.00000 0.04529 0.04536 -3.10401 D53 -0.04232 0.00147 0.00000 0.05785 0.05787 0.01555 D54 -0.02945 0.00050 0.00000 0.01886 0.01885 -0.01060 D55 3.07760 0.00083 0.00000 0.03141 0.03136 3.10896 D56 3.12982 -0.00082 0.00000 -0.03438 -0.03432 3.09549 D57 -0.02361 -0.00063 0.00000 -0.02687 -0.02681 -0.05042 D58 0.00876 -0.00024 0.00000 -0.00948 -0.00951 -0.00075 D59 3.13852 -0.00005 0.00000 -0.00197 -0.00199 3.13652 D60 0.02627 -0.00048 0.00000 -0.01835 -0.01834 0.00793 D61 -3.13862 -0.00008 0.00000 -0.00292 -0.00292 -3.14155 D62 -3.08087 -0.00079 0.00000 -0.03069 -0.03071 -3.11158 D63 0.03742 -0.00038 0.00000 -0.01527 -0.01529 0.02213 D64 -0.00160 0.00021 0.00000 0.00786 0.00785 0.00625 D65 3.13251 0.00038 0.00000 0.01434 0.01434 -3.13634 D66 -3.11965 -0.00019 0.00000 -0.00770 -0.00772 -3.12737 D67 0.01446 -0.00003 0.00000 -0.00123 -0.00123 0.01322 D68 -0.01931 0.00004 0.00000 0.00165 0.00166 -0.01766 D69 3.13518 0.00001 0.00000 0.00042 0.00043 3.13561 D70 3.12976 -0.00013 0.00000 -0.00482 -0.00483 3.12493 D71 0.00107 -0.00015 0.00000 -0.00606 -0.00605 -0.00498 D72 0.01572 -0.00002 0.00000 -0.00068 -0.00066 0.01506 D73 -3.11392 -0.00021 0.00000 -0.00827 -0.00825 -3.12217 D74 -3.13866 0.00001 0.00000 0.00054 0.00056 -3.13811 D75 0.01488 -0.00018 0.00000 -0.00705 -0.00704 0.00785 Item Value Threshold Converged? Maximum Force 0.014244 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.374937 0.001800 NO RMS Displacement 0.119387 0.001200 NO Predicted change in Energy=-2.898979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019057 -0.087273 -0.089838 2 6 0 -0.080820 -0.035894 1.443008 3 6 0 1.265309 0.077261 2.113801 4 6 0 2.410933 0.374929 1.468865 5 6 0 2.455134 0.556925 -0.036307 6 6 0 1.070289 0.901688 -0.604250 7 1 0 1.106568 0.894373 -1.700702 8 1 0 0.796572 1.921146 -0.299919 9 1 0 2.822966 -0.362388 -0.518534 10 1 0 3.179013 1.344283 -0.284970 11 7 0 3.660314 0.487152 2.111046 12 1 0 4.462946 0.313428 1.520769 13 6 0 3.980902 1.030204 3.363822 14 6 0 3.139651 1.904240 4.073929 15 6 0 3.550372 2.437212 5.295233 16 6 0 4.799616 2.127466 5.835409 17 6 0 5.645726 1.272956 5.125197 18 6 0 5.241373 0.724115 3.911860 19 1 0 5.899787 0.045042 3.374076 20 1 0 6.625906 1.021208 5.522550 21 1 0 5.109155 2.543511 6.789780 22 1 0 2.881617 3.110969 5.825418 23 1 0 2.177151 2.179798 3.659273 24 1 0 1.292055 -0.078193 3.188962 25 1 0 -0.711794 0.816121 1.747040 26 1 0 -0.607831 -0.928636 1.808720 27 1 0 0.305969 -1.101425 -0.401102 28 1 0 -0.959119 0.116309 -0.542435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536956 0.000000 3 C 2.536975 1.508254 0.000000 4 C 2.892103 2.525525 1.347963 0.000000 5 C 2.520383 2.995142 2.503743 1.516779 0.000000 6 C 1.532238 2.528909 2.847018 2.524402 1.535974 7 H 2.177428 3.486862 3.904268 3.466605 2.168574 8 H 2.163888 2.763624 3.073381 2.850534 2.163659 9 H 2.849802 3.519406 3.090109 2.159436 1.101354 10 H 3.474587 3.939202 3.319897 2.146051 1.098074 11 N 4.293322 3.836136 2.429829 1.409236 2.463423 12 H 4.743709 4.557838 3.260728 2.053591 2.552467 13 C 5.373336 4.617757 3.137690 2.546576 3.756706 14 C 5.571462 4.588823 3.270032 3.107439 4.379253 15 C 6.916806 5.843068 4.573007 4.493598 5.758502 16 C 7.928894 6.913173 5.526756 5.276732 6.514618 17 C 7.791419 6.932888 5.448509 4.963779 6.110131 18 C 6.629066 5.915960 4.411408 3.755202 4.835194 19 H 6.826360 6.285160 4.802886 3.988829 4.874255 20 H 8.739456 7.920877 6.422352 5.883539 6.965040 21 H 8.953171 7.885248 6.536232 6.347857 7.588532 22 H 7.308438 6.155022 5.058848 5.165948 6.408186 23 H 4.883934 3.862584 2.764164 2.847822 4.045776 24 H 3.517263 2.221471 1.086671 2.101414 3.486903 25 H 2.173565 1.102947 2.142279 3.165984 3.643754 26 H 2.169195 1.099306 2.147918 3.305710 3.872050 27 H 1.098957 2.164649 2.938430 3.179193 2.738998 28 H 1.096867 2.176364 3.464851 3.933124 3.479574 6 7 8 9 10 6 C 0.000000 7 H 1.097077 0.000000 8 H 1.098560 1.764243 0.000000 9 H 2.162663 2.433720 3.060816 0.000000 10 H 2.178198 2.549852 2.451330 1.758991 0.000000 11 N 3.775302 4.606178 4.008755 2.887484 2.589830 12 H 4.046218 4.688353 4.397950 2.702781 2.443735 13 C 4.922782 5.824917 4.935254 4.284019 3.749048 14 C 5.212746 6.204806 4.961940 5.131141 4.394895 15 C 6.581227 7.569389 6.257433 6.493595 5.698339 16 C 7.541858 8.482458 7.328655 7.104866 6.379559 17 C 7.341595 8.206106 7.305226 6.518744 5.946400 18 C 6.150180 6.973267 6.239248 5.163097 4.717130 19 H 6.315454 7.032047 6.562073 4.978477 4.741229 20 H 8.271447 9.091455 8.288074 7.271272 6.761120 21 H 8.583688 9.530407 8.321631 8.190383 7.430726 22 H 7.035799 8.044041 6.578970 7.232799 6.367611 23 H 4.586538 5.614962 4.200964 4.932936 4.154379 24 H 3.924004 4.988899 4.051562 4.021192 4.201459 25 H 2.951560 3.898653 2.772416 4.360761 4.421132 26 H 3.462456 4.310287 3.813131 4.184150 4.887728 27 H 2.153582 2.512594 3.063799 2.625878 3.774832 28 H 2.176956 2.492796 2.529565 3.812334 4.324158 11 12 13 14 15 11 N 0.000000 12 H 1.011348 0.000000 13 C 1.402544 2.035431 0.000000 14 C 2.476315 3.286398 1.405664 0.000000 15 C 3.735488 4.426039 2.428039 1.394394 0.000000 16 C 4.226052 4.692568 2.825423 2.430664 1.395830 17 C 3.693840 3.912999 2.435777 2.789999 2.403104 18 C 2.408076 2.547926 1.408127 2.415822 2.776311 19 H 2.608820 2.360357 2.157028 3.400700 3.864334 20 H 4.551737 4.603650 3.414123 3.877141 3.393471 21 H 5.312090 5.757893 3.911552 3.415181 2.162123 22 H 4.613821 5.371856 3.405505 2.142544 1.087326 23 H 2.731635 3.644364 2.159253 1.083641 2.151363 24 H 2.662737 3.604273 2.913592 2.850757 3.982918 25 H 4.399551 5.204021 4.968018 4.629475 5.777860 26 H 4.506985 5.228615 5.226075 5.215360 6.385558 27 H 4.481751 4.793314 5.676586 6.090129 7.449586 28 H 5.340192 5.804693 6.363792 6.427085 7.733076 16 17 18 19 20 16 C 0.000000 17 C 1.396600 0.000000 18 C 2.421690 1.391731 0.000000 19 H 3.406616 2.153775 1.088054 0.000000 20 H 2.158014 1.087207 2.144649 2.469027 0.000000 21 H 1.086155 2.161725 3.407361 4.305170 2.494757 22 H 2.155481 3.392476 3.863576 4.951600 4.298666 23 H 3.408171 3.873281 3.401803 4.300760 4.960398 24 H 4.916461 4.952682 4.094312 4.613095 5.924886 25 H 6.986417 7.213785 6.335227 6.852358 8.254597 26 H 7.402328 7.413028 6.431793 6.763687 8.361900 27 H 8.337426 8.043051 6.803855 6.845228 8.918342 28 H 8.825229 8.779741 7.658738 7.898653 9.753742 21 22 23 24 25 21 H 0.000000 22 H 2.492775 0.000000 23 H 4.304534 2.460801 0.000000 24 H 5.865959 4.432647 2.470447 0.000000 25 H 7.892816 5.900178 3.723205 2.625709 0.000000 26 H 8.339706 6.680458 4.565417 2.497576 1.748939 27 H 9.384292 7.946558 5.545664 3.861079 3.054069 28 H 9.822252 8.016782 5.634583 4.362218 2.406783 26 27 28 26 H 0.000000 27 H 2.397541 0.000000 28 H 2.596776 1.761618 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.882924 0.420617 -0.212074 2 6 0 2.784732 1.405835 -0.642834 3 6 0 1.417341 0.771588 -0.695774 4 6 0 1.120399 -0.434431 -0.171991 5 6 0 2.180820 -1.308578 0.469876 6 6 0 3.393723 -0.483095 0.924473 7 1 0 4.194666 -1.153880 1.259309 8 1 0 3.110239 0.133138 1.788607 9 1 0 2.516767 -2.080219 -0.240539 10 1 0 1.741241 -1.845744 1.320752 11 7 0 -0.165005 -1.010054 -0.220373 12 1 0 -0.184514 -2.020128 -0.173536 13 6 0 -1.424461 -0.408557 -0.082165 14 6 0 -1.625973 0.856005 0.497636 15 6 0 -2.915809 1.366498 0.639247 16 6 0 -4.031100 0.638397 0.221711 17 6 0 -3.836869 -0.625720 -0.339336 18 6 0 -2.553458 -1.140026 -0.498269 19 1 0 -2.410336 -2.118134 -0.952892 20 1 0 -4.690165 -1.214399 -0.666998 21 1 0 -5.031810 1.046130 0.331550 22 1 0 -3.045607 2.347069 1.090813 23 1 0 -0.776010 1.426010 0.853917 24 1 0 0.629146 1.344849 -1.176369 25 1 0 2.761384 2.263996 0.049631 26 1 0 3.037164 1.834454 -1.623160 27 1 0 4.162199 -0.208803 -1.068545 28 1 0 4.787062 0.964831 0.087063 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2557343 0.3805640 0.3497068 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 740.9265235333 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999920 -0.012283 0.003066 0.000581 Ang= -1.45 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.050891154 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114565 -0.000421107 0.000211444 2 6 -0.000237904 0.001987141 -0.000741940 3 6 0.002508356 0.000880327 0.000083594 4 6 -0.001279579 -0.003094045 0.003561523 5 6 -0.000456758 0.001351120 -0.000173415 6 6 0.000652349 -0.000385933 -0.000925634 7 1 -0.000136703 0.000047260 0.000061033 8 1 0.000113218 0.000032775 -0.000070039 9 1 0.000909550 -0.000413319 0.000643584 10 1 -0.000418606 0.000427108 -0.000211669 11 7 -0.000333931 0.003067218 -0.002077418 12 1 -0.000768559 -0.000755050 0.000113350 13 6 0.000862491 -0.001361331 -0.000417815 14 6 -0.000945132 -0.000531405 -0.000182516 15 6 -0.000306707 -0.000568377 -0.000024394 16 6 0.000106668 0.000167585 -0.000089520 17 6 -0.000038309 -0.000141556 0.000010777 18 6 0.000118586 0.000238478 -0.000238017 19 1 0.000159377 -0.000122090 0.000099729 20 1 -0.000023950 -0.000133789 -0.000027020 21 1 -0.000044893 0.000133889 -0.000121048 22 1 0.000013611 0.000088879 -0.000054868 23 1 -0.000740514 -0.000691984 -0.000304007 24 1 0.000110532 0.000203092 0.000709010 25 1 -0.000553305 -0.000125825 -0.000530519 26 1 0.000730496 0.000140461 0.000559795 27 1 -0.000066884 -0.000088046 -0.000059165 28 1 -0.000048067 0.000068524 0.000195164 ------------------------------------------------------------------- Cartesian Forces: Max 0.003561523 RMS 0.000873137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003694031 RMS 0.000821484 Search for a local minimum. Step number 2 out of a maximum of 165 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= -2.45D-03 DEPred=-2.90D-03 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 5.0454D-01 1.2374D+00 Trust test= 8.46D-01 RLast= 4.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.00578 0.01133 0.01223 0.01511 Eigenvalues --- 0.01658 0.01725 0.01873 0.01996 0.02068 Eigenvalues --- 0.02091 0.02118 0.02133 0.02151 0.02156 Eigenvalues --- 0.02171 0.02334 0.02919 0.03198 0.04106 Eigenvalues --- 0.04229 0.04892 0.05249 0.05728 0.05958 Eigenvalues --- 0.07357 0.07948 0.08045 0.09181 0.09411 Eigenvalues --- 0.09477 0.11735 0.12181 0.15916 0.15965 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16009 Eigenvalues --- 0.18239 0.18993 0.21332 0.21999 0.22011 Eigenvalues --- 0.22791 0.23268 0.23848 0.26768 0.28011 Eigenvalues --- 0.28114 0.28302 0.30021 0.31125 0.33353 Eigenvalues --- 0.33759 0.33793 0.33819 0.33886 0.34023 Eigenvalues --- 0.34037 0.34068 0.34806 0.35046 0.35130 Eigenvalues --- 0.35144 0.35275 0.35587 0.41309 0.41741 Eigenvalues --- 0.44772 0.45007 0.45476 0.45783 0.46289 Eigenvalues --- 0.46414 0.46951 0.54010 RFO step: Lambda=-1.60818877D-03 EMin= 4.70015601D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.10579002 RMS(Int)= 0.00311906 Iteration 2 RMS(Cart)= 0.00549135 RMS(Int)= 0.00008804 Iteration 3 RMS(Cart)= 0.00001086 RMS(Int)= 0.00008788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90443 0.00024 0.00000 -0.00023 -0.00022 2.90420 R2 2.89551 0.00014 -0.00000 0.00041 0.00038 2.89589 R3 2.07673 0.00008 -0.00000 0.00021 0.00021 2.07693 R4 2.07278 -0.00003 0.00000 -0.00004 -0.00004 2.07274 R5 2.85019 0.00049 0.00000 0.00024 0.00029 2.85048 R6 2.08427 0.00007 -0.00000 0.00018 0.00018 2.08445 R7 2.07739 -0.00028 -0.00000 -0.00081 -0.00081 2.07657 R8 2.54728 -0.00272 0.00000 -0.00433 -0.00429 2.54299 R9 2.05351 0.00067 -0.00000 -0.00053 -0.00053 2.05298 R10 2.86630 0.00023 -0.00000 0.00052 0.00050 2.86680 R11 2.66307 -0.00328 0.00000 -0.00606 -0.00606 2.65701 R12 2.90257 -0.00066 -0.00000 -0.00037 -0.00042 2.90215 R13 2.08126 0.00037 0.00000 0.00316 0.00317 2.08442 R14 2.07506 0.00008 0.00000 0.00117 0.00117 2.07623 R15 2.07317 -0.00007 0.00000 -0.00010 -0.00010 2.07307 R16 2.07598 -0.00002 -0.00000 -0.00017 -0.00017 2.07580 R17 1.91117 -0.00055 0.00000 -0.00103 -0.00103 1.91014 R18 2.65042 -0.00253 0.00000 -0.00343 -0.00343 2.64699 R19 2.65632 -0.00052 0.00000 -0.00115 -0.00115 2.65517 R20 2.66098 -0.00018 -0.00000 -0.00078 -0.00079 2.66019 R21 2.63502 -0.00044 -0.00000 -0.00139 -0.00138 2.63364 R22 2.04778 0.00060 0.00000 0.00172 0.00172 2.04951 R23 2.63774 0.00026 0.00000 0.00119 0.00119 2.63893 R24 2.05475 0.00002 0.00000 0.00009 0.00009 2.05484 R25 2.63919 0.00040 -0.00000 0.00017 0.00016 2.63936 R26 2.05253 -0.00007 0.00000 -0.00012 -0.00012 2.05242 R27 2.62999 -0.00009 0.00000 0.00047 0.00047 2.63046 R28 2.05452 -0.00000 0.00000 0.00003 0.00003 2.05455 R29 2.05612 0.00012 0.00000 0.00038 0.00038 2.05651 A1 1.93675 -0.00013 0.00000 -0.00014 -0.00032 1.93643 A2 1.90741 -0.00001 -0.00000 0.00118 0.00117 1.90858 A3 1.92556 -0.00002 0.00000 -0.00165 -0.00154 1.92402 A4 1.89802 0.00017 -0.00000 0.00272 0.00278 1.90080 A5 1.93212 -0.00000 -0.00000 -0.00225 -0.00220 1.92992 A6 1.86214 -0.00001 -0.00000 0.00027 0.00024 1.86238 A7 1.96933 0.00039 0.00000 -0.00035 -0.00060 1.96873 A8 1.91550 -0.00050 0.00000 0.00221 0.00226 1.91776 A9 1.91324 0.00035 -0.00000 -0.00118 -0.00118 1.91206 A10 1.90714 0.00074 -0.00000 0.01039 0.01046 1.91760 A11 1.91861 -0.00106 0.00000 -0.01093 -0.01088 1.90773 A12 1.83524 0.00005 -0.00000 -0.00007 -0.00006 1.83518 A13 2.16798 -0.00105 -0.00000 -0.00677 -0.00693 2.16105 A14 2.03899 0.00067 0.00000 0.00401 0.00409 2.04307 A15 2.07608 0.00037 0.00000 0.00273 0.00281 2.07889 A16 2.12475 0.00120 -0.00000 0.00715 0.00685 2.13160 A17 2.15681 0.00011 0.00002 0.01661 0.01665 2.17346 A18 2.00074 -0.00129 -0.00002 -0.02466 -0.02463 1.97610 A19 1.94721 0.00026 0.00000 0.01142 0.01107 1.95828 A20 1.92205 -0.00104 -0.00001 -0.01602 -0.01594 1.90611 A21 1.90707 0.00048 0.00000 0.00331 0.00343 1.91049 A22 1.90348 0.00068 0.00000 0.00666 0.00682 1.91030 A23 1.92803 -0.00044 -0.00000 -0.00586 -0.00579 1.92224 A24 1.85375 0.00004 0.00000 -0.00030 -0.00035 1.85341 A25 1.92790 -0.00059 -0.00000 0.00341 0.00317 1.93107 A26 1.93255 0.00030 0.00000 0.00219 0.00224 1.93480 A27 1.91242 0.00006 0.00000 -0.00313 -0.00307 1.90935 A28 1.91584 0.00040 0.00000 0.00325 0.00336 1.91920 A29 1.90764 -0.00002 -0.00000 -0.00483 -0.00481 1.90283 A30 1.86638 -0.00013 0.00000 -0.00117 -0.00120 1.86518 A31 2.00860 0.00104 0.00000 0.00764 0.00728 2.01588 A32 2.26597 -0.00369 0.00001 -0.01036 -0.01071 2.25525 A33 1.98935 0.00272 -0.00000 0.01199 0.01162 2.00097 A34 2.15939 -0.00348 0.00000 -0.01150 -0.01152 2.14786 A35 2.05791 0.00237 -0.00000 0.00789 0.00787 2.06578 A36 2.06493 0.00113 -0.00000 0.00421 0.00417 2.06909 A37 2.09885 -0.00040 -0.00000 -0.00220 -0.00225 2.09660 A38 2.09022 -0.00032 -0.00000 -0.00331 -0.00334 2.08688 A39 2.09391 0.00073 0.00000 0.00582 0.00579 2.09970 A40 2.11502 -0.00015 0.00000 0.00014 0.00014 2.11516 A41 2.07460 0.00005 -0.00000 -0.00037 -0.00037 2.07423 A42 2.09354 0.00010 -0.00000 0.00024 0.00024 2.09378 A43 2.07281 0.00024 -0.00000 0.00080 0.00077 2.07358 A44 2.10609 -0.00022 0.00000 -0.00082 -0.00082 2.10527 A45 2.10428 -0.00002 0.00000 0.00002 0.00002 2.10430 A46 2.10437 -0.00007 -0.00000 -0.00013 -0.00015 2.10422 A47 2.09672 0.00013 0.00000 0.00065 0.00066 2.09738 A48 2.08203 -0.00006 0.00000 -0.00052 -0.00051 2.08153 A49 2.11024 -0.00075 0.00000 -0.00264 -0.00266 2.10758 A50 2.07713 0.00055 -0.00000 0.00238 0.00239 2.07952 A51 2.09580 0.00020 -0.00000 0.00027 0.00028 2.09608 D1 -0.71417 -0.00071 0.00000 -0.03074 -0.03074 -0.74491 D2 1.41718 0.00015 0.00000 -0.01603 -0.01602 1.40116 D3 -2.85865 0.00012 0.00000 -0.01553 -0.01550 -2.87414 D4 1.37881 -0.00059 0.00000 -0.02670 -0.02674 1.35207 D5 -2.77302 0.00027 0.00000 -0.01199 -0.01202 -2.78505 D6 -0.76567 0.00025 0.00000 -0.01149 -0.01149 -0.77716 D7 -2.86216 -0.00061 0.00000 -0.02663 -0.02664 -2.88881 D8 -0.73081 0.00025 0.00000 -0.01192 -0.01193 -0.74274 D9 1.27655 0.00022 0.00000 -0.01143 -0.01140 1.26515 D10 1.05992 -0.00027 -0.00001 -0.00888 -0.00903 1.05089 D11 -3.09719 0.00004 -0.00000 -0.00099 -0.00107 -3.09826 D12 -1.04264 0.00010 -0.00000 -0.00304 -0.00309 -1.04573 D13 -1.03865 -0.00028 -0.00000 -0.01200 -0.01207 -1.05071 D14 1.08743 0.00002 -0.00000 -0.00411 -0.00411 1.08332 D15 -3.14121 0.00008 -0.00000 -0.00616 -0.00613 3.13585 D16 -3.07906 -0.00038 -0.00000 -0.01266 -0.01275 -3.09181 D17 -0.95299 -0.00007 -0.00000 -0.00476 -0.00479 -0.95778 D18 1.10156 -0.00001 -0.00000 -0.00682 -0.00681 1.09475 D19 0.22307 0.00045 0.00000 0.03222 0.03224 0.25531 D20 -2.93676 0.00012 0.00002 0.03034 0.03040 -2.90636 D21 -1.91298 0.00029 0.00000 0.02213 0.02213 -1.89085 D22 1.21038 -0.00004 0.00002 0.02026 0.02028 1.23066 D23 2.36455 0.00040 0.00000 0.02243 0.02243 2.38698 D24 -0.79528 0.00007 0.00002 0.02055 0.02059 -0.77469 D25 -0.05637 0.00026 -0.00001 0.00584 0.00574 -0.05063 D26 3.13293 -0.00028 0.00005 0.03080 0.03107 -3.11919 D27 3.10381 0.00060 -0.00002 0.00775 0.00761 3.11143 D28 0.00993 0.00006 0.00004 0.03271 0.03294 0.04287 D29 0.38450 -0.00054 0.00001 -0.04230 -0.04242 0.34208 D30 -1.73180 -0.00085 0.00001 -0.04740 -0.04742 -1.77922 D31 2.52155 -0.00058 0.00001 -0.03981 -0.03993 2.48162 D32 -2.80082 -0.00001 -0.00005 -0.06420 -0.06415 -2.86498 D33 1.36607 -0.00032 -0.00005 -0.06929 -0.06916 1.29691 D34 -0.66377 -0.00005 -0.00005 -0.06171 -0.06166 -0.72543 D35 2.69741 0.00141 -0.00004 0.04549 0.04549 2.74290 D36 -0.66918 0.00223 -0.00002 0.10076 0.10075 -0.56842 D37 -0.39955 0.00084 0.00002 0.06814 0.06815 -0.33140 D38 2.51705 0.00166 0.00004 0.12341 0.12341 2.64046 D39 -0.87414 0.00075 -0.00000 0.04340 0.04341 -0.83073 D40 -3.01004 0.00050 -0.00000 0.03621 0.03619 -2.97386 D41 1.23128 0.00044 -0.00000 0.03856 0.03851 1.26979 D42 1.25292 0.00007 -0.00000 0.03523 0.03525 1.28816 D43 -0.88299 -0.00019 -0.00000 0.02804 0.02803 -0.85496 D44 -2.92485 -0.00024 -0.00001 0.03039 0.03035 -2.89450 D45 -2.99912 0.00027 -0.00000 0.03544 0.03550 -2.96361 D46 1.14816 0.00001 -0.00000 0.02825 0.02828 1.17645 D47 -0.89370 -0.00004 -0.00000 0.03060 0.03061 -0.86309 D48 -0.31913 0.00124 -0.00000 0.05764 0.05758 -0.26154 D49 2.87047 0.00071 0.00001 0.04232 0.04231 2.91278 D50 2.59948 0.00188 0.00002 0.11200 0.11203 2.71151 D51 -0.49411 0.00136 0.00002 0.09668 0.09676 -0.39735 D52 -3.10401 -0.00030 0.00002 0.00271 0.00281 -3.10120 D53 0.01555 0.00002 0.00002 0.01915 0.01920 0.03475 D54 -0.01060 0.00026 0.00001 0.01818 0.01820 0.00760 D55 3.10896 0.00058 0.00001 0.03462 0.03460 -3.13963 D56 3.09549 0.00007 -0.00001 -0.00307 -0.00300 3.09249 D57 -0.05042 0.00012 -0.00001 0.00099 0.00105 -0.04937 D58 -0.00075 -0.00029 -0.00000 -0.01709 -0.01713 -0.01788 D59 3.13652 -0.00024 -0.00000 -0.01303 -0.01308 3.12345 D60 0.00793 -0.00000 -0.00001 -0.00555 -0.00553 0.00241 D61 -3.14155 -0.00006 -0.00000 -0.00345 -0.00343 3.13821 D62 -3.11158 -0.00030 -0.00001 -0.02191 -0.02192 -3.13350 D63 0.02213 -0.00036 -0.00001 -0.01981 -0.01983 0.00230 D64 0.00625 -0.00024 0.00000 -0.00862 -0.00863 -0.00237 D65 -3.13634 -0.00010 0.00001 0.00019 0.00019 -3.13615 D66 -3.12737 -0.00019 -0.00000 -0.01075 -0.01074 -3.13811 D67 0.01322 -0.00004 -0.00000 -0.00193 -0.00193 0.01129 D68 -0.01766 0.00021 0.00000 0.00977 0.00975 -0.00790 D69 3.13561 0.00020 0.00000 0.00969 0.00969 -3.13788 D70 3.12493 0.00006 -0.00000 0.00096 0.00095 3.12588 D71 -0.00498 0.00005 -0.00000 0.00089 0.00088 -0.00410 D72 0.01506 0.00005 -0.00000 0.00317 0.00318 0.01824 D73 -3.12217 0.00000 -0.00000 -0.00093 -0.00092 -3.12308 D74 -3.13811 0.00006 0.00000 0.00326 0.00325 -3.13486 D75 0.00785 0.00001 -0.00000 -0.00085 -0.00085 0.00700 Item Value Threshold Converged? Maximum Force 0.003694 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.408011 0.001800 NO RMS Displacement 0.106792 0.001200 NO Predicted change in Energy=-8.890167D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026584 -0.114968 -0.071778 2 6 0 -0.093410 0.086367 1.447082 3 6 0 1.246624 0.218713 2.126857 4 6 0 2.399108 0.450278 1.471843 5 6 0 2.463712 0.537487 -0.041316 6 6 0 1.088651 0.816480 -0.665737 7 1 0 1.142226 0.702997 -1.755557 8 1 0 0.810452 1.860443 -0.467298 9 1 0 2.864245 -0.408654 -0.442641 10 1 0 3.177327 1.320396 -0.332754 11 7 0 3.659309 0.550663 2.087254 12 1 0 4.452221 0.367335 1.487751 13 6 0 3.988262 1.042959 3.356692 14 6 0 3.105405 1.812612 4.132825 15 6 0 3.513607 2.311991 5.368254 16 6 0 4.797282 2.065336 5.859623 17 6 0 5.676994 1.300564 5.090231 18 6 0 5.277459 0.785825 3.860185 19 1 0 5.963313 0.176500 3.274839 20 1 0 6.680485 1.092030 5.452964 21 1 0 5.104075 2.454793 6.825956 22 1 0 2.814508 2.907806 5.950185 23 1 0 2.107507 2.019258 3.761675 24 1 0 1.261417 0.137717 3.210123 25 1 0 -0.711207 0.975014 1.660004 26 1 0 -0.642512 -0.757371 1.887672 27 1 0 0.309625 -1.156367 -0.279915 28 1 0 -0.944450 0.050324 -0.554317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536838 0.000000 3 C 2.536501 1.508409 0.000000 4 C 2.886372 2.519065 1.345691 0.000000 5 C 2.523137 2.992943 2.506769 1.517045 0.000000 6 C 1.532438 2.528702 2.860220 2.533900 1.535751 7 H 2.179182 3.487682 3.913894 3.472712 2.170793 8 H 2.161743 2.762094 3.100832 2.876223 2.159847 9 H 2.876823 3.544548 3.100421 2.149271 1.103029 10 H 3.472112 3.922801 3.315269 2.149256 1.098694 11 N 4.277987 3.835138 2.435735 1.406027 2.441400 12 H 4.717098 4.554487 3.272063 2.054849 2.514193 13 C 5.365641 4.606704 3.115839 2.535614 3.758485 14 C 5.556383 4.519464 3.165358 3.071748 4.411481 15 C 6.902421 5.774042 4.475230 4.459833 5.789179 16 C 7.918006 6.877914 5.472726 5.254738 6.526940 17 C 7.783137 6.931405 5.438766 4.955831 6.102479 18 C 6.621439 5.929463 4.424214 3.755219 4.816695 19 H 6.821257 6.327140 4.854565 4.003661 4.834708 20 H 8.732355 7.933731 6.430592 5.881442 6.948079 21 H 8.942222 7.845736 6.477771 6.324671 7.603092 22 H 7.292032 6.057594 4.930246 5.125188 6.452872 23 H 4.855978 3.733288 2.579866 2.791068 4.096982 24 H 3.515614 2.224074 1.086391 2.100870 3.489582 25 H 2.175193 1.103042 2.150126 3.159875 3.628502 26 H 2.167906 1.098875 2.139810 3.298906 3.878953 27 H 1.099066 2.165489 2.925981 3.164791 2.750666 28 H 1.096846 2.175125 3.466678 3.929971 3.480814 6 7 8 9 10 6 C 0.000000 7 H 1.097022 0.000000 8 H 1.098468 1.763339 0.000000 9 H 2.168746 2.434105 3.060633 0.000000 10 H 2.174254 2.558747 2.431430 1.760600 0.000000 11 N 3.775963 4.596314 4.044409 2.820068 2.584808 12 H 4.019060 4.646265 4.394777 2.617296 2.418246 13 C 4.963766 5.860937 5.038815 4.219660 3.787691 14 C 5.299601 6.305423 5.141034 5.091864 4.493200 15 C 6.672781 7.678606 6.447062 6.449038 5.796364 16 C 7.608805 8.556072 7.481091 7.041008 6.443968 17 C 7.376883 8.233227 7.408295 6.437831 5.971390 18 C 6.166929 6.974494 6.311581 5.075893 4.719857 19 H 6.300797 6.987486 6.587202 4.875068 4.699462 20 H 8.293554 9.098705 8.372410 7.181497 6.767481 21 H 8.656395 9.612877 8.484103 8.127034 7.499757 22 H 7.150011 8.187562 6.804212 7.202056 6.490519 23 H 4.699651 5.753621 4.426261 4.913622 4.289204 24 H 3.938637 4.999173 4.085900 4.026198 4.197788 25 H 2.945113 3.895544 2.761312 4.372586 4.383044 26 H 3.463210 4.311737 3.809191 4.224844 4.882477 27 H 2.155891 2.515548 3.063835 2.666766 3.789573 28 H 2.175525 2.494629 2.522654 3.837876 4.318706 11 12 13 14 15 11 N 0.000000 12 H 1.010803 0.000000 13 C 1.400728 2.040752 0.000000 14 C 2.466514 3.301388 1.405057 0.000000 15 C 3.726724 4.440832 2.425309 1.393662 0.000000 16 C 4.221373 4.702717 2.822133 2.430668 1.396461 17 C 3.694764 3.917761 2.433790 2.791396 2.404272 18 C 2.411845 2.546487 1.407711 2.417942 2.777522 19 H 2.618930 2.348085 2.158304 3.403034 3.865716 20 H 4.555062 4.605786 3.412452 3.878557 3.394790 21 H 5.307388 5.768781 3.908211 3.414679 2.162146 22 H 4.603483 5.389751 3.403169 2.141697 1.087373 23 H 2.714506 3.660227 2.157408 1.084553 2.154973 24 H 2.679784 3.633252 2.876913 2.656491 3.802283 25 H 4.411805 5.201916 4.996837 4.624169 5.778207 26 H 4.500716 5.232705 5.181050 5.068768 6.229668 27 H 4.442727 4.754725 5.620882 6.008619 7.361849 28 H 5.331307 5.778806 6.372831 6.440209 7.750243 16 17 18 19 20 16 C 0.000000 17 C 1.396687 0.000000 18 C 2.421874 1.391977 0.000000 19 H 3.407115 2.154332 1.088256 0.000000 20 H 2.158506 1.087224 2.144572 2.469161 0.000000 21 H 1.086093 2.161764 3.407539 4.305733 2.495456 22 H 2.156236 3.393608 3.864846 4.953027 4.300006 23 H 3.411510 3.875928 3.402889 4.301162 4.963097 24 H 4.820571 4.938050 4.119613 4.702501 5.941998 25 H 7.012065 7.258206 6.382845 6.913359 8.308872 26 H 7.303111 7.377509 6.427932 6.814196 8.352118 27 H 8.259078 7.980203 6.752178 6.810066 8.860533 28 H 8.841176 8.790197 7.664264 7.899085 9.762798 21 22 23 24 25 21 H 0.000000 22 H 2.492852 0.000000 23 H 4.308008 2.465552 0.000000 24 H 5.762735 4.194451 2.135479 0.000000 25 H 7.917974 5.879796 3.667781 2.644840 0.000000 26 H 8.229697 6.472135 4.334070 2.484956 1.748631 27 H 9.301647 7.848955 5.445312 3.841996 3.057477 28 H 9.840456 8.037632 5.640828 4.364001 2.410949 26 27 28 26 H 0.000000 27 H 2.400873 0.000000 28 H 2.589758 1.761847 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.869279 0.432392 -0.265506 2 6 0 2.756965 1.464268 -0.510174 3 6 0 1.383201 0.843032 -0.556423 4 6 0 1.109867 -0.402989 -0.127931 5 6 0 2.190355 -1.333107 0.390580 6 6 0 3.455863 -0.573234 0.814388 7 1 0 4.267549 -1.282262 1.019086 8 1 0 3.255216 -0.038857 1.752905 9 1 0 2.446673 -2.064763 -0.394056 10 1 0 1.797779 -1.915096 1.235744 11 7 0 -0.158911 -1.005939 -0.187643 12 1 0 -0.161277 -2.016697 -0.178361 13 6 0 -1.425146 -0.417771 -0.074742 14 6 0 -1.625789 0.879810 0.425472 15 6 0 -2.917226 1.387145 0.556207 16 6 0 -4.032654 0.626181 0.200033 17 6 0 -3.836180 -0.664013 -0.297490 18 6 0 -2.550885 -1.177876 -0.444339 19 1 0 -2.405815 -2.177663 -0.848914 20 1 0 -4.688666 -1.274547 -0.584843 21 1 0 -5.034777 1.032576 0.300987 22 1 0 -3.048586 2.392704 0.948604 23 1 0 -0.770037 1.480619 0.713521 24 1 0 0.575703 1.457574 -0.944406 25 1 0 2.789997 2.243468 0.269864 26 1 0 2.947975 1.994201 -1.453684 27 1 0 4.073666 -0.111030 -1.198707 28 1 0 4.801080 0.938315 0.015313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2829681 0.3837376 0.3470261 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 741.8274157028 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.62D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999931 -0.011588 -0.001748 -0.001240 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.051631133 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000139401 -0.000063505 0.000044816 2 6 -0.000221197 0.000557311 -0.000430950 3 6 -0.000007202 0.001916190 0.000650151 4 6 0.002930574 -0.004353001 -0.000846024 5 6 -0.001077336 -0.000501733 -0.001231493 6 6 0.000469041 -0.000102736 0.000441327 7 1 0.000113684 -0.000066141 0.000182857 8 1 -0.000159040 0.000139767 -0.000167393 9 1 0.000248763 0.000585638 0.000116182 10 1 -0.000265505 0.000039968 0.000302918 11 7 -0.001217396 0.003913315 0.002080872 12 1 -0.000756933 -0.000288702 0.000004133 13 6 0.000183923 -0.002384689 -0.001767370 14 6 -0.001343278 -0.000029143 0.000823885 15 6 0.000429343 -0.000070676 0.000423398 16 6 -0.000525902 0.000129991 0.000085937 17 6 -0.000175439 -0.000422102 -0.000311518 18 6 0.000417802 0.000898086 -0.000274527 19 1 0.000217069 0.000146860 -0.000028368 20 1 -0.000045015 -0.000061128 -0.000009910 21 1 0.000005103 0.000134181 -0.000096713 22 1 0.000078101 0.000010448 0.000061025 23 1 0.001720951 0.001464432 0.000673648 24 1 -0.000740804 -0.001627009 -0.000571780 25 1 -0.000101823 -0.000030928 -0.000638459 26 1 0.000010605 0.000042979 0.000268242 27 1 0.000043183 0.000010328 0.000149057 28 1 -0.000091869 0.000012002 0.000066054 ------------------------------------------------------------------- Cartesian Forces: Max 0.004353001 RMS 0.000987096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006395245 RMS 0.000866854 Search for a local minimum. Step number 3 out of a maximum of 165 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 DE= -7.40D-04 DEPred=-8.89D-04 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 8.4853D-01 9.6797D-01 Trust test= 8.32D-01 RLast= 3.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00419 0.00571 0.01104 0.01207 0.01523 Eigenvalues --- 0.01656 0.01816 0.01868 0.02039 0.02077 Eigenvalues --- 0.02106 0.02132 0.02150 0.02156 0.02169 Eigenvalues --- 0.02210 0.02346 0.02930 0.03083 0.04056 Eigenvalues --- 0.04176 0.04894 0.05242 0.05707 0.05932 Eigenvalues --- 0.07379 0.07982 0.08038 0.09244 0.09373 Eigenvalues --- 0.09487 0.11791 0.12140 0.15904 0.15978 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16119 Eigenvalues --- 0.18155 0.18990 0.21615 0.21999 0.22014 Eigenvalues --- 0.23044 0.23336 0.24053 0.27967 0.28105 Eigenvalues --- 0.28224 0.30015 0.31098 0.33285 0.33409 Eigenvalues --- 0.33778 0.33797 0.33825 0.33989 0.34030 Eigenvalues --- 0.34043 0.34089 0.34991 0.35046 0.35130 Eigenvalues --- 0.35144 0.35275 0.36866 0.41492 0.42202 Eigenvalues --- 0.44841 0.45189 0.45493 0.45776 0.46327 Eigenvalues --- 0.46862 0.47004 0.54946 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.33548895D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.35995 -0.35995 Iteration 1 RMS(Cart)= 0.04772739 RMS(Int)= 0.00068000 Iteration 2 RMS(Cart)= 0.00123656 RMS(Int)= 0.00009938 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00009938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90420 -0.00056 -0.00008 -0.00242 -0.00250 2.90170 R2 2.89589 -0.00041 0.00014 -0.00107 -0.00092 2.89496 R3 2.07693 -0.00003 0.00007 -0.00006 0.00001 2.07694 R4 2.07274 0.00005 -0.00001 0.00013 0.00011 2.07285 R5 2.85048 0.00071 0.00011 0.00125 0.00141 2.85189 R6 2.08445 -0.00009 0.00006 -0.00022 -0.00016 2.08429 R7 2.07657 0.00007 -0.00029 0.00018 -0.00012 2.07646 R8 2.54299 0.00108 -0.00154 0.00160 0.00008 2.54307 R9 2.05298 -0.00046 -0.00019 -0.00078 -0.00097 2.05201 R10 2.86680 0.00067 0.00018 0.00272 0.00289 2.86969 R11 2.65701 0.00007 -0.00218 0.00002 -0.00217 2.65484 R12 2.90215 -0.00058 -0.00015 -0.00119 -0.00141 2.90074 R13 2.08442 -0.00045 0.00114 -0.00141 -0.00027 2.08415 R14 2.07623 -0.00023 0.00042 -0.00068 -0.00026 2.07597 R15 2.07307 -0.00017 -0.00004 -0.00042 -0.00046 2.07261 R16 2.07580 0.00014 -0.00006 0.00037 0.00031 2.07611 R17 1.91014 -0.00054 -0.00037 -0.00100 -0.00137 1.90877 R18 2.64699 -0.00022 -0.00124 -0.00064 -0.00187 2.64512 R19 2.65517 0.00185 -0.00041 0.00361 0.00320 2.65838 R20 2.66019 0.00029 -0.00028 0.00068 0.00039 2.66058 R21 2.63364 0.00035 -0.00050 0.00076 0.00027 2.63391 R22 2.04951 -0.00154 0.00062 -0.00362 -0.00300 2.04651 R23 2.63893 -0.00076 0.00043 -0.00154 -0.00110 2.63782 R24 2.05484 -0.00001 0.00003 -0.00003 -0.00000 2.05484 R25 2.63936 -0.00009 0.00006 -0.00023 -0.00017 2.63918 R26 2.05242 -0.00004 -0.00004 -0.00010 -0.00014 2.05228 R27 2.63046 -0.00039 0.00017 -0.00084 -0.00068 2.62977 R28 2.05455 -0.00003 0.00001 -0.00008 -0.00007 2.05448 R29 2.05651 0.00007 0.00014 0.00016 0.00030 2.05680 A1 1.93643 -0.00016 -0.00011 -0.00346 -0.00380 1.93263 A2 1.90858 -0.00006 0.00042 0.00018 0.00063 1.90921 A3 1.92402 0.00003 -0.00055 -0.00025 -0.00070 1.92332 A4 1.90080 0.00011 0.00100 0.00185 0.00294 1.90374 A5 1.92992 0.00009 -0.00079 0.00063 -0.00012 1.92980 A6 1.86238 0.00001 0.00009 0.00126 0.00132 1.86369 A7 1.96873 0.00038 -0.00022 -0.00073 -0.00116 1.96757 A8 1.91776 -0.00038 0.00081 -0.00233 -0.00152 1.91625 A9 1.91206 -0.00011 -0.00042 0.00027 -0.00008 1.91198 A10 1.91760 0.00032 0.00376 0.00451 0.00836 1.92595 A11 1.90773 -0.00033 -0.00391 -0.00224 -0.00612 1.90161 A12 1.83518 0.00010 -0.00002 0.00060 0.00058 1.83576 A13 2.16105 -0.00011 -0.00249 -0.00077 -0.00350 2.15755 A14 2.04307 -0.00094 0.00147 -0.00460 -0.00311 2.03997 A15 2.07889 0.00105 0.00101 0.00574 0.00677 2.08567 A16 2.13160 -0.00105 0.00246 -0.00211 0.00004 2.13164 A17 2.17346 0.00223 0.00599 0.00516 0.01120 2.18466 A18 1.97610 -0.00116 -0.00887 -0.00145 -0.01028 1.96582 A19 1.95828 0.00073 0.00398 0.00535 0.00900 1.96728 A20 1.90611 -0.00019 -0.00574 0.00077 -0.00491 1.90119 A21 1.91049 -0.00042 0.00123 -0.00400 -0.00266 1.90783 A22 1.91030 0.00005 0.00246 0.00150 0.00403 1.91433 A23 1.92224 -0.00026 -0.00209 -0.00236 -0.00432 1.91792 A24 1.85341 0.00004 -0.00012 -0.00161 -0.00178 1.85162 A25 1.93107 0.00015 0.00114 0.00186 0.00273 1.93380 A26 1.93480 0.00002 0.00081 -0.00007 0.00081 1.93561 A27 1.90935 -0.00011 -0.00111 -0.00075 -0.00178 1.90757 A28 1.91920 -0.00018 0.00121 -0.00201 -0.00068 1.91852 A29 1.90283 0.00012 -0.00173 0.00160 -0.00010 1.90273 A30 1.86518 0.00000 -0.00043 -0.00068 -0.00116 1.86402 A31 2.01588 -0.00358 0.00262 -0.01287 -0.01078 2.00510 A32 2.25525 0.00640 -0.00386 0.02468 0.02031 2.27556 A33 2.00097 -0.00266 0.00418 -0.00730 -0.00363 1.99734 A34 2.14786 0.00382 -0.00415 0.01224 0.00807 2.15593 A35 2.06578 -0.00267 0.00283 -0.00907 -0.00626 2.05953 A36 2.06909 -0.00116 0.00150 -0.00356 -0.00208 2.06701 A37 2.09660 0.00012 -0.00081 0.00095 0.00009 2.09669 A38 2.08688 0.00094 -0.00120 0.00491 0.00364 2.09052 A39 2.09970 -0.00107 0.00208 -0.00597 -0.00395 2.09575 A40 2.11516 0.00025 0.00005 0.00079 0.00084 2.11600 A41 2.07423 -0.00002 -0.00013 0.00015 0.00001 2.07424 A42 2.09378 -0.00023 0.00009 -0.00097 -0.00089 2.09290 A43 2.07358 -0.00010 0.00028 -0.00081 -0.00054 2.07304 A44 2.10527 0.00001 -0.00029 0.00020 -0.00011 2.10517 A45 2.10430 0.00009 0.00001 0.00068 0.00068 2.10498 A46 2.10422 0.00028 -0.00006 0.00059 0.00051 2.10473 A47 2.09738 -0.00010 0.00024 -0.00010 0.00014 2.09752 A48 2.08153 -0.00017 -0.00018 -0.00045 -0.00062 2.08090 A49 2.10758 0.00062 -0.00096 0.00228 0.00130 2.10888 A50 2.07952 -0.00016 0.00086 -0.00036 0.00050 2.08003 A51 2.09608 -0.00046 0.00010 -0.00192 -0.00181 2.09426 D1 -0.74491 -0.00023 -0.01106 -0.01722 -0.02829 -0.77320 D2 1.40116 0.00017 -0.00577 -0.01362 -0.01941 1.38175 D3 -2.87414 0.00002 -0.00558 -0.01404 -0.01961 -2.89376 D4 1.35207 -0.00024 -0.00962 -0.01697 -0.02662 1.32545 D5 -2.78505 0.00016 -0.00433 -0.01337 -0.01775 -2.80279 D6 -0.77716 0.00001 -0.00414 -0.01379 -0.01795 -0.79511 D7 -2.88881 -0.00024 -0.00959 -0.01548 -0.02506 -2.91387 D8 -0.74274 0.00016 -0.00429 -0.01187 -0.01618 -0.75892 D9 1.26515 0.00000 -0.00410 -0.01230 -0.01639 1.24876 D10 1.05089 0.00005 -0.00325 0.00235 -0.00101 1.04989 D11 -3.09826 -0.00007 -0.00039 0.00102 0.00057 -3.09769 D12 -1.04573 -0.00012 -0.00111 -0.00031 -0.00145 -1.04718 D13 -1.05071 0.00016 -0.00434 0.00307 -0.00131 -1.05202 D14 1.08332 0.00005 -0.00148 0.00175 0.00027 1.08358 D15 3.13585 -0.00001 -0.00221 0.00041 -0.00175 3.13409 D16 -3.09181 0.00003 -0.00459 0.00007 -0.00459 -3.09640 D17 -0.95778 -0.00009 -0.00173 -0.00125 -0.00302 -0.96080 D18 1.09475 -0.00014 -0.00245 -0.00259 -0.00504 1.08972 D19 0.25531 0.00021 0.01161 0.01294 0.02449 0.27980 D20 -2.90636 0.00063 0.01094 0.03485 0.04570 -2.86067 D21 -1.89085 0.00020 0.00797 0.01314 0.02111 -1.86975 D22 1.23066 0.00062 0.00730 0.03506 0.04231 1.27297 D23 2.38698 0.00009 0.00807 0.01118 0.01925 2.40623 D24 -0.77469 0.00050 0.00741 0.03310 0.04045 -0.73424 D25 -0.05063 0.00012 0.00207 0.00877 0.01080 -0.03983 D26 -3.11919 -0.00036 0.01118 -0.02002 -0.00887 -3.12805 D27 3.11143 -0.00028 0.00274 -0.01346 -0.01082 3.10061 D28 0.04287 -0.00076 0.01186 -0.04224 -0.03048 0.01239 D29 0.34208 -0.00018 -0.01527 -0.02320 -0.03853 0.30355 D30 -1.77922 -0.00060 -0.01707 -0.02915 -0.04616 -1.82538 D31 2.48162 -0.00031 -0.01437 -0.02541 -0.03982 2.44180 D32 -2.86498 0.00038 -0.02309 0.00287 -0.02033 -2.88530 D33 1.29691 -0.00004 -0.02489 -0.00308 -0.02796 1.26895 D34 -0.72543 0.00025 -0.02220 0.00065 -0.02162 -0.74705 D35 2.74290 -0.00034 0.01637 -0.00937 0.00706 2.74995 D36 -0.56842 0.00048 0.03627 0.02371 0.05994 -0.50849 D37 -0.33140 -0.00077 0.02453 -0.03584 -0.01128 -0.34268 D38 2.64046 0.00006 0.04442 -0.00276 0.04160 2.68206 D39 -0.83073 -0.00014 0.01562 0.01594 0.03158 -0.79915 D40 -2.97386 -0.00014 0.01303 0.01614 0.02917 -2.94468 D41 1.26979 -0.00011 0.01386 0.01718 0.03101 1.30080 D42 1.28816 0.00015 0.01269 0.02149 0.03418 1.32235 D43 -0.85496 0.00014 0.01009 0.02170 0.03178 -0.82319 D44 -2.89450 0.00017 0.01092 0.02274 0.03362 -2.86088 D45 -2.96361 0.00008 0.01278 0.01906 0.03188 -2.93173 D46 1.17645 0.00007 0.01018 0.01926 0.02947 1.20592 D47 -0.86309 0.00011 0.01102 0.02030 0.03131 -0.83178 D48 -0.26154 -0.00104 0.02073 -0.04656 -0.02591 -0.28746 D49 2.91278 -0.00065 0.01523 -0.03227 -0.01710 2.89568 D50 2.71151 -0.00031 0.04033 -0.01419 0.02620 2.73770 D51 -0.39735 0.00009 0.03483 0.00010 0.03501 -0.36234 D52 -3.10120 0.00006 0.00101 -0.00133 -0.00025 -3.10145 D53 0.03475 -0.00054 0.00691 -0.02450 -0.01758 0.01717 D54 0.00760 -0.00036 0.00655 -0.01574 -0.00918 -0.00157 D55 -3.13963 -0.00097 0.01245 -0.03891 -0.02650 3.11705 D56 3.09249 0.00018 -0.00108 0.00629 0.00527 3.09776 D57 -0.04937 0.00001 0.00038 -0.00069 -0.00026 -0.04964 D58 -0.01788 0.00047 -0.00616 0.01961 0.01342 -0.00446 D59 3.12345 0.00029 -0.00471 0.01264 0.00789 3.13134 D60 0.00241 0.00005 -0.00199 0.00286 0.00090 0.00330 D61 3.13821 -0.00011 -0.00123 -0.00366 -0.00487 3.13334 D62 -3.13350 0.00065 -0.00789 0.02616 0.01825 -3.11525 D63 0.00230 0.00050 -0.00714 0.01965 0.01248 0.01478 D64 -0.00237 0.00016 -0.00311 0.00648 0.00337 0.00099 D65 -3.13615 -0.00008 0.00007 -0.00358 -0.00352 -3.13967 D66 -3.13811 0.00032 -0.00387 0.01307 0.00920 -3.12892 D67 0.01129 0.00008 -0.00069 0.00301 0.00231 0.01360 D68 -0.00790 -0.00006 0.00351 -0.00265 0.00085 -0.00705 D69 -3.13788 -0.00014 0.00349 -0.00635 -0.00287 -3.14075 D70 3.12588 0.00018 0.00034 0.00741 0.00774 3.13361 D71 -0.00410 0.00010 0.00032 0.00370 0.00402 -0.00009 D72 0.01824 -0.00025 0.00114 -0.01051 -0.00936 0.00887 D73 -3.12308 -0.00007 -0.00033 -0.00347 -0.00379 -3.12687 D74 -3.13486 -0.00016 0.00117 -0.00684 -0.00567 -3.14054 D75 0.00700 0.00001 -0.00030 0.00020 -0.00010 0.00690 Item Value Threshold Converged? Maximum Force 0.006395 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.165743 0.001800 NO RMS Displacement 0.047735 0.001200 NO Predicted change in Energy=-3.300453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034798 -0.152408 -0.083522 2 6 0 -0.113526 0.113131 1.421567 3 6 0 1.215381 0.258312 2.121910 4 6 0 2.376951 0.476118 1.478230 5 6 0 2.460264 0.546149 -0.036438 6 6 0 1.092425 0.771549 -0.695564 7 1 0 1.169073 0.615290 -1.778443 8 1 0 0.791031 1.817416 -0.546192 9 1 0 2.904810 -0.389904 -0.413985 10 1 0 3.151359 1.349680 -0.325494 11 7 0 3.632967 0.600840 2.095122 12 1 0 4.422251 0.408138 1.494996 13 6 0 3.974914 1.067474 3.369717 14 6 0 3.107100 1.822785 4.179259 15 6 0 3.537981 2.292414 5.418808 16 6 0 4.828492 2.032107 5.882804 17 6 0 5.694268 1.286909 5.079317 18 6 0 5.274913 0.805719 3.842711 19 1 0 5.953240 0.214345 3.230509 20 1 0 6.704140 1.070082 5.418607 21 1 0 5.153109 2.401464 6.851122 22 1 0 2.852501 2.880786 6.024047 23 1 0 2.110032 2.056448 3.827025 24 1 0 1.211007 0.178176 3.204816 25 1 0 -0.732375 1.011718 1.583080 26 1 0 -0.674027 -0.709657 1.886592 27 1 0 0.335966 -1.197505 -0.241718 28 1 0 -0.930226 -0.021049 -0.588179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535515 0.000000 3 C 2.535034 1.509156 0.000000 4 C 2.884405 2.517428 1.345736 0.000000 5 C 2.524497 2.989596 2.508196 1.518573 0.000000 6 C 1.531949 2.523902 2.866477 2.542178 1.535004 7 H 2.179151 3.483862 3.916929 3.476242 2.169455 8 H 2.160129 2.755882 3.119238 2.900432 2.159238 9 H 2.898721 3.568284 3.115304 2.146883 1.102887 10 H 3.468108 3.903941 3.305886 2.148544 1.098557 11 N 4.273254 3.837675 2.441877 1.404881 2.433470 12 H 4.696346 4.545953 3.271006 2.046498 2.492735 13 C 5.379357 4.628326 3.134770 2.545763 3.764019 14 C 5.613531 4.571674 3.202945 3.105187 4.451999 15 C 6.965994 5.836155 4.516810 4.491668 5.828432 16 C 7.959186 6.928826 5.508651 5.275550 6.546297 17 C 7.794623 6.963287 5.464860 4.962843 6.097414 18 C 6.617561 5.947847 4.443040 3.754676 4.799731 19 H 6.793031 6.331521 4.866028 3.991096 4.794154 20 H 8.732012 7.960694 6.453964 5.882510 6.931270 21 H 8.989364 7.902783 6.516460 6.346809 7.624441 22 H 7.378490 6.135148 4.978373 5.164594 6.506447 23 H 4.947526 3.808794 2.634598 2.843506 4.162933 24 H 3.507980 2.222295 1.085876 2.104589 3.493104 25 H 2.172856 1.102959 2.156783 3.156861 3.610061 26 H 2.166635 1.098813 2.135932 3.298680 3.885727 27 H 1.099071 2.164793 2.911961 3.150374 2.755924 28 H 1.096907 2.173496 3.467890 3.931239 3.481603 6 7 8 9 10 6 C 0.000000 7 H 1.096777 0.000000 8 H 1.098630 1.762517 0.000000 9 H 2.170945 2.425891 3.059053 0.000000 10 H 2.170345 2.565122 2.416327 1.759196 0.000000 11 N 3.777754 4.590805 4.066104 2.794174 2.579165 12 H 4.002294 4.619684 4.397530 2.565873 2.411607 13 C 4.992276 5.880541 5.102340 4.193504 3.796375 14 C 5.378467 6.380298 5.262518 5.102431 4.529744 15 C 6.758648 7.760470 6.584268 6.451140 5.833972 16 C 7.669558 8.607754 7.594681 7.015428 6.466950 17 C 7.402149 8.243624 7.481279 6.385072 5.973467 18 C 6.171735 6.963588 6.355407 5.016609 4.709491 19 H 6.273121 6.938199 6.594066 4.789611 4.667406 20 H 8.304430 9.090728 8.432212 7.112355 6.759816 21 H 8.723431 9.671213 8.607503 8.101134 7.524432 22 H 7.259471 8.297304 6.967672 7.221385 6.538369 23 H 4.810437 5.863754 4.574050 4.960089 4.339043 24 H 3.947039 5.002570 4.115040 4.035766 4.195292 25 H 2.929129 3.882332 2.739291 4.379718 4.340538 26 H 3.461482 4.311031 3.801438 4.266494 4.875221 27 H 2.157634 2.518297 3.064235 2.698306 3.797580 28 H 2.175054 2.495739 2.518817 3.856670 4.313611 11 12 13 14 15 11 N 0.000000 12 H 1.010076 0.000000 13 C 1.399738 2.037011 0.000000 14 C 2.472511 3.306980 1.406753 0.000000 15 C 3.730594 4.441704 2.426966 1.393805 0.000000 16 C 4.221888 4.696293 2.823954 2.430858 1.395876 17 C 3.691215 3.903540 2.434556 2.791184 2.403304 18 C 2.406663 2.529204 1.407919 2.418078 2.776918 19 H 2.611924 2.322389 2.158930 3.404073 3.865294 20 H 4.549488 4.586928 3.412716 3.878304 3.393915 21 H 5.307788 5.761562 3.909969 3.414656 2.161494 22 H 4.609092 5.393552 3.404905 2.141829 1.087372 23 H 2.727199 3.674458 2.159858 1.082965 2.151393 24 H 2.697398 3.645333 2.908131 2.692479 3.845331 25 H 4.414434 5.190591 5.035251 4.705268 5.881236 26 H 4.506782 5.232099 5.193314 5.095734 6.263385 27 H 4.423244 4.721439 5.604867 6.028795 7.380650 28 H 5.330065 5.759585 6.396110 6.513693 7.835871 16 17 18 19 20 16 C 0.000000 17 C 1.396596 0.000000 18 C 2.421838 1.391617 0.000000 19 H 3.406462 2.153033 1.088412 0.000000 20 H 2.158478 1.087185 2.143834 2.466558 0.000000 21 H 1.086021 2.162031 3.407605 4.304943 2.496072 22 H 2.155167 3.392433 3.864221 4.952609 4.298876 23 H 3.408349 3.873910 3.403093 4.303420 4.961037 24 H 4.867738 4.984243 4.161256 4.742440 5.989230 25 H 7.102961 7.321281 6.421517 6.931614 8.367582 26 H 7.332441 7.398308 6.443031 6.824995 8.371377 27 H 8.253663 7.949663 6.714810 6.753033 8.816738 28 H 8.902354 8.815622 7.669425 7.875271 9.775254 21 22 23 24 25 21 H 0.000000 22 H 2.491306 0.000000 23 H 4.304012 2.461239 0.000000 24 H 5.811947 4.236350 2.173314 0.000000 25 H 8.020137 6.005576 3.769088 2.664874 0.000000 26 H 8.263241 6.515076 4.378082 2.465627 1.748901 27 H 9.298701 7.888296 5.503653 3.812715 3.058089 28 H 9.910537 8.151761 5.749190 4.360205 2.412492 26 27 28 26 H 0.000000 27 H 2.405781 0.000000 28 H 2.581533 1.762761 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.881919 0.416525 -0.298785 2 6 0 2.782122 1.474649 -0.467980 3 6 0 1.397906 0.875076 -0.512810 4 6 0 1.115444 -0.378181 -0.112102 5 6 0 2.190826 -1.330151 0.381225 6 6 0 3.488626 -0.608357 0.769768 7 1 0 4.291108 -1.339771 0.924606 8 1 0 3.338710 -0.093658 1.728724 9 1 0 2.400368 -2.072630 -0.406922 10 1 0 1.807365 -1.897770 1.240058 11 7 0 -0.156208 -0.973875 -0.153819 12 1 0 -0.152325 -1.983903 -0.162813 13 6 0 -1.429703 -0.400461 -0.060683 14 6 0 -1.663448 0.897541 0.428713 15 6 0 -2.966369 1.380972 0.535401 16 6 0 -4.061538 0.597601 0.167424 17 6 0 -3.833263 -0.693374 -0.313986 18 6 0 -2.537236 -1.186189 -0.432486 19 1 0 -2.369833 -2.188733 -0.821747 20 1 0 -4.669507 -1.322906 -0.607855 21 1 0 -5.072459 0.985093 0.253043 22 1 0 -3.123437 2.384444 0.923667 23 1 0 -0.829005 1.512404 0.742496 24 1 0 0.601254 1.506964 -0.893850 25 1 0 2.851725 2.218695 0.343233 26 1 0 2.955955 2.040884 -1.393480 27 1 0 4.038464 -0.103096 -1.254528 28 1 0 4.833353 0.897204 -0.040082 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3042347 0.3803064 0.3434018 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 740.7565551153 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.63D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003514 0.000352 -0.000956 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.052052085 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353831 0.000135081 -0.000106343 2 6 -0.000160796 -0.000923460 0.000114057 3 6 0.000094515 0.001510699 0.000509055 4 6 0.001813930 -0.001457607 -0.000823969 5 6 -0.000406728 -0.000569102 -0.000757892 6 6 0.000127100 -0.000020222 0.000581900 7 1 0.000189400 -0.000025106 0.000030247 8 1 -0.000170021 0.000029417 -0.000100432 9 1 -0.000041288 0.000338654 -0.000105984 10 1 0.000024469 0.000000293 0.000296704 11 7 -0.001452077 0.002969739 0.001552675 12 1 0.000188984 -0.000459830 -0.000055331 13 6 -0.000241332 -0.001490709 -0.001069059 14 6 -0.000052941 -0.000582911 -0.000370134 15 6 0.000318985 0.000228366 0.000180702 16 6 -0.000304443 0.000060417 0.000139997 17 6 0.000131197 -0.000117140 -0.000352478 18 6 0.000262903 0.000166805 0.000429339 19 1 0.000058775 0.000067424 0.000006748 20 1 0.000012837 0.000026898 -0.000015406 21 1 -0.000008547 -0.000048029 0.000019098 22 1 -0.000051146 -0.000117157 0.000023156 23 1 0.000118357 0.000455116 0.000032437 24 1 -0.000101443 -0.000475396 0.000006988 25 1 0.000333770 0.000152083 -0.000305662 26 1 -0.000364857 0.000107661 0.000072920 27 1 0.000071928 0.000072600 0.000142803 28 1 -0.000037701 -0.000034583 -0.000076137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002969739 RMS 0.000602952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001278532 RMS 0.000243106 Search for a local minimum. Step number 4 out of a maximum of 165 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= -4.21D-04 DEPred=-3.30D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 1.4270D+00 6.0057D-01 Trust test= 1.28D+00 RLast= 2.00D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00292 0.00578 0.00915 0.01162 0.01465 Eigenvalues --- 0.01659 0.01801 0.01861 0.02032 0.02054 Eigenvalues --- 0.02098 0.02132 0.02143 0.02155 0.02171 Eigenvalues --- 0.02193 0.02353 0.02957 0.03149 0.04167 Eigenvalues --- 0.04273 0.04901 0.05243 0.05708 0.05917 Eigenvalues --- 0.07418 0.07999 0.08013 0.09318 0.09414 Eigenvalues --- 0.09468 0.11798 0.12306 0.15977 0.15980 Eigenvalues --- 0.15999 0.15999 0.16000 0.16024 0.16080 Eigenvalues --- 0.18660 0.19010 0.21944 0.22001 0.22239 Eigenvalues --- 0.22893 0.23320 0.23933 0.27950 0.28086 Eigenvalues --- 0.28225 0.30013 0.31072 0.33354 0.33618 Eigenvalues --- 0.33769 0.33795 0.33822 0.33918 0.34028 Eigenvalues --- 0.34038 0.34077 0.34986 0.35046 0.35130 Eigenvalues --- 0.35144 0.35275 0.37081 0.41425 0.42078 Eigenvalues --- 0.44875 0.45170 0.45458 0.45820 0.46331 Eigenvalues --- 0.46915 0.49136 0.55023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.44609558D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.05727 -0.81448 -0.24279 Iteration 1 RMS(Cart)= 0.07279452 RMS(Int)= 0.00165973 Iteration 2 RMS(Cart)= 0.00280047 RMS(Int)= 0.00031759 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00031758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90170 -0.00013 -0.00270 0.00028 -0.00241 2.89929 R2 2.89496 0.00006 -0.00089 0.00064 -0.00020 2.89476 R3 2.07694 -0.00007 0.00006 -0.00034 -0.00028 2.07666 R4 2.07285 0.00006 0.00011 0.00023 0.00034 2.07320 R5 2.85189 0.00039 0.00156 0.00098 0.00265 2.85454 R6 2.08429 -0.00011 -0.00012 -0.00042 -0.00054 2.08375 R7 2.07646 0.00014 -0.00032 0.00073 0.00041 2.07686 R8 2.54307 0.00046 -0.00095 0.00166 0.00076 2.54383 R9 2.05201 0.00004 -0.00116 0.00052 -0.00064 2.05137 R10 2.86969 0.00014 0.00317 -0.00071 0.00241 2.87210 R11 2.65484 -0.00058 -0.00376 -0.00039 -0.00415 2.65069 R12 2.90074 -0.00017 -0.00160 -0.00003 -0.00176 2.89897 R13 2.08415 -0.00027 0.00048 -0.00094 -0.00045 2.08370 R14 2.07597 -0.00006 0.00001 -0.00007 -0.00005 2.07592 R15 2.07261 -0.00001 -0.00051 0.00024 -0.00028 2.07233 R16 2.07611 0.00006 0.00028 0.00009 0.00037 2.07648 R17 1.90877 0.00027 -0.00170 0.00181 0.00010 1.90887 R18 2.64512 -0.00128 -0.00281 -0.00291 -0.00573 2.63940 R19 2.65838 -0.00014 0.00311 -0.00236 0.00076 2.65913 R20 2.66058 0.00038 0.00022 0.00110 0.00132 2.66190 R21 2.63391 0.00026 -0.00005 0.00074 0.00070 2.63461 R22 2.04651 -0.00002 -0.00275 0.00168 -0.00108 2.04543 R23 2.63782 -0.00019 -0.00088 0.00005 -0.00082 2.63700 R24 2.05484 -0.00002 0.00002 -0.00008 -0.00006 2.05478 R25 2.63918 0.00014 -0.00014 0.00046 0.00032 2.63950 R26 2.05228 -0.00000 -0.00017 0.00009 -0.00009 2.05220 R27 2.62977 -0.00023 -0.00061 -0.00031 -0.00092 2.62885 R28 2.05448 0.00000 -0.00007 0.00005 -0.00001 2.05447 R29 2.05680 -0.00000 0.00041 -0.00021 0.00020 2.05700 A1 1.93263 -0.00015 -0.00409 -0.00133 -0.00588 1.92675 A2 1.90921 -0.00004 0.00095 -0.00155 -0.00054 1.90867 A3 1.92332 0.00010 -0.00111 0.00259 0.00168 1.92500 A4 1.90374 0.00009 0.00378 -0.00089 0.00305 1.90678 A5 1.92980 0.00001 -0.00066 0.00065 0.00008 1.92988 A6 1.86369 0.00000 0.00145 0.00054 0.00191 1.86560 A7 1.96757 0.00004 -0.00137 -0.00070 -0.00248 1.96509 A8 1.91625 -0.00018 -0.00105 -0.00504 -0.00611 1.91014 A9 1.91198 0.00002 -0.00037 0.00434 0.00414 1.91612 A10 1.92595 -0.00011 0.01138 -0.00998 0.00153 1.92748 A11 1.90161 0.00019 -0.00911 0.01099 0.00196 1.90357 A12 1.83576 0.00004 0.00059 0.00076 0.00134 1.83709 A13 2.15755 0.00004 -0.00538 0.00243 -0.00349 2.15406 A14 2.03997 -0.00019 -0.00229 -0.00001 -0.00229 2.03768 A15 2.08567 0.00015 0.00784 -0.00243 0.00542 2.09109 A16 2.13164 -0.00020 0.00171 -0.00071 0.00042 2.13206 A17 2.18466 -0.00070 0.01588 -0.00995 0.00615 2.19080 A18 1.96582 0.00090 -0.01685 0.01047 -0.00618 1.95964 A19 1.96728 -0.00004 0.01220 -0.00482 0.00667 1.97395 A20 1.90119 0.00021 -0.00906 0.00613 -0.00280 1.89839 A21 1.90783 -0.00025 -0.00198 -0.00297 -0.00473 1.90311 A22 1.91433 -0.00010 0.00591 -0.00268 0.00337 1.91770 A23 1.91792 0.00022 -0.00597 0.00425 -0.00144 1.91649 A24 1.85162 -0.00003 -0.00197 0.00043 -0.00165 1.84997 A25 1.93380 0.00032 0.00365 0.00036 0.00346 1.93726 A26 1.93561 0.00004 0.00140 -0.00003 0.00154 1.93715 A27 1.90757 -0.00021 -0.00262 0.00010 -0.00237 1.90520 A28 1.91852 -0.00032 0.00010 -0.00372 -0.00338 1.91514 A29 1.90273 0.00011 -0.00127 0.00323 0.00204 1.90477 A30 1.86402 0.00004 -0.00151 0.00014 -0.00146 1.86256 A31 2.00510 -0.00055 -0.00963 0.00481 -0.00687 1.99823 A32 2.27556 0.00109 0.01887 -0.00228 0.01454 2.29009 A33 1.99734 -0.00047 -0.00101 0.00051 -0.00255 1.99479 A34 2.15593 0.00007 0.00573 -0.00388 0.00184 2.15777 A35 2.05953 0.00011 -0.00470 0.00396 -0.00076 2.05877 A36 2.06701 -0.00018 -0.00119 -0.00004 -0.00125 2.06576 A37 2.09669 0.00002 -0.00045 0.00013 -0.00037 2.09632 A38 2.09052 0.00023 0.00304 0.00001 0.00298 2.09350 A39 2.09575 -0.00025 -0.00277 -0.00010 -0.00293 2.09282 A40 2.11600 0.00009 0.00092 0.00019 0.00112 2.11711 A41 2.07424 -0.00007 -0.00008 -0.00064 -0.00073 2.07350 A42 2.09290 -0.00001 -0.00088 0.00052 -0.00037 2.09253 A43 2.07304 -0.00005 -0.00039 -0.00022 -0.00063 2.07241 A44 2.10517 0.00004 -0.00031 0.00048 0.00016 2.10533 A45 2.10498 0.00002 0.00072 -0.00026 0.00046 2.10544 A46 2.10473 -0.00001 0.00051 -0.00050 -0.00001 2.10472 A47 2.09752 0.00001 0.00031 -0.00000 0.00031 2.09784 A48 2.08090 0.00000 -0.00078 0.00047 -0.00030 2.08060 A49 2.10888 0.00014 0.00073 0.00039 0.00109 2.10997 A50 2.08003 -0.00002 0.00111 -0.00039 0.00072 2.08075 A51 2.09426 -0.00013 -0.00185 0.00002 -0.00182 2.09244 D1 -0.77320 0.00014 -0.03737 0.00808 -0.02928 -0.80248 D2 1.38175 -0.00010 -0.02441 -0.00908 -0.03354 1.34821 D3 -2.89376 -0.00014 -0.02450 -0.00855 -0.03304 -2.92680 D4 1.32545 0.00012 -0.03464 0.00515 -0.02954 1.29591 D5 -2.80279 -0.00012 -0.02168 -0.01201 -0.03379 -2.83658 D6 -0.79511 -0.00015 -0.02177 -0.01148 -0.03329 -0.82841 D7 -2.91387 0.00016 -0.03297 0.00639 -0.02655 -2.94042 D8 -0.75892 -0.00008 -0.02001 -0.01077 -0.03081 -0.78973 D9 1.24876 -0.00012 -0.02009 -0.01024 -0.03031 1.21845 D10 1.04989 0.00009 -0.00326 0.00630 0.00284 1.05272 D11 -3.09769 -0.00006 0.00034 0.00178 0.00199 -3.09570 D12 -1.04718 -0.00011 -0.00229 0.00200 -0.00033 -1.04751 D13 -1.05202 0.00019 -0.00432 0.00961 0.00522 -1.04680 D14 1.08358 0.00003 -0.00072 0.00510 0.00438 1.08796 D15 3.13409 -0.00002 -0.00334 0.00531 0.00206 3.13615 D16 -3.09640 0.00013 -0.00795 0.00912 0.00102 -3.09539 D17 -0.96080 -0.00002 -0.00435 0.00460 0.00017 -0.96062 D18 1.08972 -0.00008 -0.00698 0.00482 -0.00215 1.08756 D19 0.27980 -0.00009 0.03372 -0.01218 0.02142 0.30122 D20 -2.86067 0.00006 0.05569 -0.00610 0.04936 -2.81130 D21 -1.86975 0.00019 0.02769 0.00229 0.02999 -1.83976 D22 1.27297 0.00034 0.04966 0.00837 0.05793 1.33090 D23 2.40623 0.00009 0.02580 0.00064 0.02641 2.43265 D24 -0.73424 0.00024 0.04777 0.00671 0.05436 -0.67988 D25 -0.03983 0.00017 0.01281 0.00439 0.01716 -0.02267 D26 -3.12805 -0.00004 -0.00183 0.00869 0.00674 -3.12132 D27 3.10061 0.00002 -0.00959 -0.00184 -0.01161 3.08900 D28 0.01239 -0.00020 -0.02423 0.00246 -0.02203 -0.00964 D29 0.30355 -0.00015 -0.05104 0.00779 -0.04334 0.26020 D30 -1.82538 -0.00014 -0.06032 0.01007 -0.05011 -1.87549 D31 2.44180 -0.00008 -0.05180 0.00780 -0.04405 2.39775 D32 -2.88530 0.00000 -0.03707 0.00344 -0.03386 -2.91916 D33 1.26895 0.00001 -0.04635 0.00572 -0.04062 1.22833 D34 -0.74705 0.00008 -0.03783 0.00345 -0.03457 -0.78162 D35 2.74995 0.00002 0.01850 -0.00856 0.01005 2.76001 D36 -0.50849 0.00076 0.08783 0.02577 0.11347 -0.39502 D37 -0.34268 -0.00015 0.00462 -0.00437 0.00039 -0.34229 D38 2.68206 0.00058 0.07395 0.02996 0.10380 2.78586 D39 -0.79915 -0.00009 0.04393 -0.01304 0.03094 -0.76821 D40 -2.94468 -0.00014 0.03963 -0.01069 0.02898 -2.91571 D41 1.30080 -0.00008 0.04214 -0.01061 0.03148 1.33228 D42 1.32235 0.00008 0.04470 -0.01037 0.03433 1.35667 D43 -0.82319 0.00003 0.04040 -0.00802 0.03236 -0.79082 D44 -2.86088 0.00009 0.04291 -0.00795 0.03486 -2.82602 D45 -2.93173 0.00010 0.04232 -0.00895 0.03345 -2.89828 D46 1.20592 0.00005 0.03803 -0.00660 0.03149 1.23741 D47 -0.83178 0.00012 0.04054 -0.00653 0.03399 -0.79779 D48 -0.28746 -0.00042 -0.01341 -0.02456 -0.03812 -0.32558 D49 2.89568 -0.00038 -0.00780 -0.02570 -0.03363 2.86205 D50 2.73770 0.00031 0.05490 0.00988 0.06490 2.80260 D51 -0.36234 0.00034 0.06051 0.00874 0.06939 -0.29296 D52 -3.10145 -0.00007 0.00041 -0.00337 -0.00292 -3.10437 D53 0.01717 -0.00019 -0.01393 -0.00145 -0.01539 0.00178 D54 -0.00157 -0.00010 -0.00528 -0.00214 -0.00742 -0.00899 D55 3.11705 -0.00022 -0.01962 -0.00022 -0.01989 3.09716 D56 3.09776 0.00005 0.00484 -0.00038 0.00448 3.10224 D57 -0.04964 0.00005 -0.00002 0.00296 0.00296 -0.04668 D58 -0.00446 0.00008 0.01003 -0.00136 0.00865 0.00420 D59 3.13134 0.00008 0.00517 0.00199 0.00713 3.13847 D60 0.00330 0.00002 -0.00039 0.00031 -0.00007 0.00324 D61 3.13334 0.00007 -0.00599 0.00773 0.00176 3.13510 D62 -3.11525 0.00013 0.01397 -0.00162 0.01232 -3.10293 D63 0.01478 0.00018 0.00838 0.00580 0.01415 0.02893 D64 0.00099 0.00008 0.00147 0.00498 0.00644 0.00743 D65 -3.13967 0.00003 -0.00367 0.00521 0.00153 -3.13814 D66 -3.12892 0.00004 0.00711 -0.00251 0.00459 -3.12433 D67 0.01360 -0.00001 0.00197 -0.00229 -0.00032 0.01329 D68 -0.00705 -0.00010 0.00327 -0.00848 -0.00521 -0.01226 D69 -3.14075 -0.00007 -0.00068 -0.00382 -0.00450 3.13794 D70 3.13361 -0.00005 0.00841 -0.00870 -0.00030 3.13332 D71 -0.00009 -0.00002 0.00446 -0.00404 0.00041 0.00033 D72 0.00887 0.00002 -0.00913 0.00676 -0.00236 0.00651 D73 -3.12687 0.00002 -0.00423 0.00339 -0.00084 -3.12771 D74 -3.14054 -0.00001 -0.00521 0.00215 -0.00306 3.13959 D75 0.00690 -0.00001 -0.00031 -0.00122 -0.00154 0.00536 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.277769 0.001800 NO RMS Displacement 0.072760 0.001200 NO Predicted change in Energy=-1.843791D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046599 -0.204518 -0.071427 2 6 0 -0.125023 0.170430 1.406358 3 6 0 1.195954 0.356054 2.115126 4 6 0 2.363376 0.541079 1.470940 5 6 0 2.457606 0.550700 -0.045956 6 6 0 1.093698 0.697002 -0.732775 7 1 0 1.190656 0.468301 -1.800900 8 1 0 0.765197 1.743188 -0.662091 9 1 0 2.946053 -0.380778 -0.377011 10 1 0 3.121410 1.368245 -0.358602 11 7 0 3.616300 0.694735 2.082570 12 1 0 4.402624 0.479122 1.486271 13 6 0 3.967518 1.107835 3.369732 14 6 0 3.103838 1.819696 4.222604 15 6 0 3.546068 2.234778 5.477940 16 6 0 4.842561 1.962545 5.916406 17 6 0 5.706645 1.267371 5.067266 18 6 0 5.277427 0.841905 3.814274 19 1 0 5.956373 0.289703 3.166989 20 1 0 6.722897 1.045586 5.383493 21 1 0 5.174542 2.288301 6.897740 22 1 0 2.862917 2.788768 6.117244 23 1 0 2.105452 2.074065 3.890792 24 1 0 1.179751 0.307241 3.199446 25 1 0 -0.735717 1.085223 1.484398 26 1 0 -0.703339 -0.608337 1.923018 27 1 0 0.370992 -1.251801 -0.146221 28 1 0 -0.913555 -0.129911 -0.596921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534239 0.000000 3 C 2.533036 1.510559 0.000000 4 C 2.881366 2.516680 1.346136 0.000000 5 C 2.526650 2.987272 2.509966 1.519851 0.000000 6 C 1.531841 2.517628 2.870060 2.548089 1.534070 7 H 2.180053 3.479403 3.917638 3.476422 2.166052 8 H 2.158431 2.746733 3.134107 2.923879 2.160069 9 H 2.920836 3.593848 3.133132 2.145753 1.102646 10 H 3.465620 3.884478 3.294122 2.146170 1.098528 11 N 4.265106 3.837923 2.444144 1.402683 2.427744 12 H 4.676403 4.538861 3.270066 2.040246 2.477083 13 C 5.379355 4.634917 3.133812 2.549489 3.775866 14 C 5.646491 4.590954 3.197457 3.123268 4.499842 15 C 6.999424 5.858005 4.512334 4.508151 5.876589 16 C 7.971924 6.944718 5.507112 5.284798 6.575035 17 C 7.785162 6.972365 5.467354 4.963719 6.100403 18 C 6.599639 5.952764 4.447648 3.751453 4.789318 19 H 6.756998 6.332252 4.875695 3.981130 4.757363 20 H 8.711594 7.967277 6.457923 5.879457 6.922177 21 H 9.004401 7.919977 6.514302 6.356539 7.656103 22 H 7.429068 6.162461 4.971298 5.185536 6.569495 23 H 5.012983 3.843339 2.632819 2.876153 4.235876 24 H 3.499220 2.221782 1.085539 2.107932 3.496400 25 H 2.167035 1.102672 2.158902 3.146530 3.581202 26 H 2.168706 1.099029 2.138755 3.306096 3.900231 27 H 1.098921 2.163162 2.894728 3.130370 2.759170 28 H 1.097089 2.173733 3.470071 3.932499 3.483033 6 7 8 9 10 6 C 0.000000 7 H 1.096629 0.000000 8 H 1.098823 1.761601 0.000000 9 H 2.172418 2.414501 3.057554 0.000000 10 H 2.168453 2.572535 2.405084 1.757888 0.000000 11 N 3.780171 4.584361 4.094045 2.766857 2.580281 12 H 3.990066 4.595906 4.409558 2.516515 2.415700 13 C 5.025753 5.903847 5.187884 4.159020 3.831995 14 C 5.464146 6.462905 5.416212 5.101317 4.603430 15 C 6.852143 7.851747 6.758321 6.440622 5.915779 16 C 7.737389 8.667526 7.742716 6.978181 6.533856 17 C 7.432704 8.258595 7.580887 6.322769 6.011128 18 C 6.180634 6.954959 6.419531 4.949457 4.726344 19 H 6.246572 6.886500 6.612321 4.698032 4.650813 20 H 8.319743 9.085948 8.516450 7.034377 6.785754 21 H 8.798311 9.739101 8.768724 8.063011 7.597127 22 H 7.377559 8.418909 7.173079 7.226913 6.634853 23 H 4.929232 5.984204 4.757575 4.994698 4.425800 24 H 3.952427 5.002951 4.140684 4.047744 4.189925 25 H 2.900574 3.858068 2.700569 4.378291 4.284178 26 H 3.462151 4.314387 3.790654 4.319720 4.872512 27 H 2.159672 2.523602 3.064552 2.728165 3.804543 28 H 2.175156 2.497023 2.516138 3.873999 4.310709 11 12 13 14 15 11 N 0.000000 12 H 1.010131 0.000000 13 C 1.396708 2.032738 0.000000 14 C 2.471417 3.312326 1.407153 0.000000 15 C 3.728969 4.444034 2.427377 1.394177 0.000000 16 C 4.220114 4.692567 2.825204 2.431569 1.395441 17 C 3.688613 3.891700 2.435495 2.791616 2.402628 18 C 2.404121 2.513262 1.408616 2.418119 2.775876 19 H 2.610739 2.296699 2.160090 3.404725 3.864373 20 H 4.546441 4.570873 3.413388 3.878723 3.393426 21 H 5.305981 5.757862 3.911169 3.415224 2.161162 22 H 4.607728 5.399173 3.405069 2.141682 1.087341 23 H 2.730363 3.688165 2.161571 1.082394 2.149475 24 H 2.708197 3.653959 2.905441 2.652637 3.808726 25 H 4.410254 5.173964 5.067091 4.772778 5.966871 26 H 4.514725 5.238719 5.182194 5.067351 6.227218 27 H 4.391871 4.681365 5.555610 5.999097 7.339518 28 H 5.327222 5.742157 6.410244 6.570254 7.898350 16 17 18 19 20 16 C 0.000000 17 C 1.396763 0.000000 18 C 2.421550 1.391129 0.000000 19 H 3.405623 2.151569 1.088518 0.000000 20 H 2.158813 1.087178 2.143202 2.464103 0.000000 21 H 1.085976 2.162421 3.407405 4.303969 2.496935 22 H 2.154523 3.391739 3.863134 4.951646 4.298432 23 H 3.406951 3.873427 3.403748 4.305511 4.960516 24 H 4.851606 4.990328 4.177897 4.776764 6.003472 25 H 7.178411 7.373883 6.453327 6.946080 8.416379 26 H 7.301616 7.381902 6.438138 6.834157 8.358189 27 H 8.190384 7.873745 6.643961 6.674584 8.729399 28 H 8.940619 8.823971 7.663636 7.844680 9.770493 21 22 23 24 25 21 H 0.000000 22 H 2.490633 0.000000 23 H 4.301970 2.457975 0.000000 24 H 5.793128 4.183846 2.111054 0.000000 25 H 8.104494 6.108641 3.852374 2.686199 0.000000 26 H 8.227263 6.469160 4.353932 2.452261 1.749738 27 H 9.231673 7.859190 5.510645 3.778649 3.057025 28 H 9.954025 8.237745 5.840504 4.357228 2.416623 26 27 28 26 H 0.000000 27 H 2.418673 0.000000 28 H 2.573553 1.764038 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.875299 0.419894 -0.367121 2 6 0 2.783420 1.497083 -0.403892 3 6 0 1.390944 0.911713 -0.415802 4 6 0 1.117697 -0.358599 -0.064056 5 6 0 2.205675 -1.334206 0.353607 6 6 0 3.537859 -0.646750 0.679274 7 1 0 4.334853 -1.396993 0.746593 8 1 0 3.466129 -0.172251 1.667767 9 1 0 2.351352 -2.070341 -0.454298 10 1 0 1.859005 -1.905954 1.225208 11 7 0 -0.152411 -0.953639 -0.080607 12 1 0 -0.141545 -1.962617 -0.127639 13 6 0 -1.431302 -0.394537 -0.029260 14 6 0 -1.693545 0.910640 0.426611 15 6 0 -3.005030 1.379588 0.488446 16 6 0 -4.080896 0.576282 0.108354 17 6 0 -3.825258 -0.724213 -0.332451 18 6 0 -2.521394 -1.203722 -0.404916 19 1 0 -2.334344 -2.214708 -0.762393 20 1 0 -4.646006 -1.371631 -0.631078 21 1 0 -5.097908 0.953871 0.157917 22 1 0 -3.183817 2.389426 0.849793 23 1 0 -0.878937 1.540162 0.760816 24 1 0 0.590472 1.561913 -0.754740 25 1 0 2.908379 2.175883 0.456051 26 1 0 2.914599 2.129564 -1.293063 27 1 0 3.952912 -0.054006 -1.355565 28 1 0 4.850912 0.874115 -0.153893 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3247792 0.3790597 0.3404460 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 740.3697178605 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 -0.004612 -0.000531 -0.001761 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.052255899 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237953 0.000025024 -0.000054546 2 6 -0.000021782 -0.000529629 0.000383311 3 6 -0.000564540 -0.000191923 0.000088421 4 6 -0.000036298 -0.000807721 -0.000456051 5 6 0.000431528 -0.000048674 0.000555863 6 6 -0.000244773 0.000049670 0.000097316 7 1 0.000044152 -0.000011030 -0.000105061 8 1 -0.000046061 -0.000083525 0.000006226 9 1 -0.000266112 0.000032905 -0.000128638 10 1 0.000206783 0.000001015 -0.000002900 11 7 -0.000097536 0.002098435 -0.000222944 12 1 0.000417847 -0.000356393 -0.000045476 13 6 -0.000297574 -0.000708945 0.000112378 14 6 0.000522603 0.000018801 -0.000297943 15 6 0.000093260 0.000137752 0.000211028 16 6 -0.000163337 0.000187479 0.000008880 17 6 0.000096757 -0.000164683 -0.000173357 18 6 0.000060716 -0.000186258 0.000473263 19 1 -0.000031309 0.000003854 -0.000049575 20 1 0.000016963 0.000065539 -0.000015950 21 1 0.000010751 -0.000070658 0.000030250 22 1 -0.000053692 -0.000048578 -0.000010044 23 1 -0.000098975 0.000129219 -0.000005591 24 1 0.000043782 0.000076655 -0.000244085 25 1 0.000057992 0.000240101 0.000092852 26 1 0.000003295 0.000167662 -0.000147694 27 1 0.000078862 -0.000006061 -0.000050034 28 1 0.000074648 -0.000020034 -0.000049897 ------------------------------------------------------------------- Cartesian Forces: Max 0.002098435 RMS 0.000325170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668182 RMS 0.000145054 Search for a local minimum. Step number 5 out of a maximum of 165 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= -2.04D-04 DEPred=-1.84D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.4270D+00 8.3710D-01 Trust test= 1.11D+00 RLast= 2.79D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00280 0.00581 0.00813 0.01156 0.01451 Eigenvalues --- 0.01660 0.01754 0.01895 0.02035 0.02088 Eigenvalues --- 0.02125 0.02126 0.02155 0.02157 0.02172 Eigenvalues --- 0.02233 0.02369 0.02958 0.03172 0.04154 Eigenvalues --- 0.04275 0.04899 0.05242 0.05699 0.05924 Eigenvalues --- 0.07408 0.07956 0.08045 0.09406 0.09448 Eigenvalues --- 0.09474 0.11806 0.12285 0.15972 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16074 0.16132 Eigenvalues --- 0.18655 0.19022 0.21945 0.22001 0.22333 Eigenvalues --- 0.23046 0.23353 0.23874 0.27975 0.28094 Eigenvalues --- 0.28305 0.30067 0.31120 0.33357 0.33649 Eigenvalues --- 0.33792 0.33808 0.33863 0.33927 0.34037 Eigenvalues --- 0.34043 0.34192 0.34946 0.35046 0.35130 Eigenvalues --- 0.35144 0.35275 0.37424 0.41437 0.42339 Eigenvalues --- 0.44889 0.45203 0.45453 0.45971 0.46314 Eigenvalues --- 0.46913 0.49183 0.54801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.01182967D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24173 -0.01268 -0.36860 0.13955 Iteration 1 RMS(Cart)= 0.02088137 RMS(Int)= 0.00016829 Iteration 2 RMS(Cart)= 0.00034016 RMS(Int)= 0.00011423 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89929 0.00011 -0.00112 0.00098 -0.00016 2.89913 R2 2.89476 0.00005 -0.00031 0.00045 0.00014 2.89490 R3 2.07666 0.00003 -0.00009 0.00016 0.00007 2.07673 R4 2.07320 -0.00004 0.00011 -0.00018 -0.00007 2.07313 R5 2.85454 -0.00014 0.00092 -0.00066 0.00027 2.85481 R6 2.08375 0.00017 -0.00019 0.00062 0.00043 2.08418 R7 2.07686 -0.00019 0.00019 -0.00074 -0.00055 2.07631 R8 2.54383 0.00046 0.00080 -0.00014 0.00067 2.54450 R9 2.05137 -0.00025 -0.00030 -0.00042 -0.00072 2.05065 R10 2.87210 -0.00037 0.00117 -0.00173 -0.00055 2.87155 R11 2.65069 0.00055 -0.00065 0.00057 -0.00008 2.65061 R12 2.89897 0.00032 -0.00069 0.00119 0.00048 2.89945 R13 2.08370 -0.00011 -0.00061 0.00020 -0.00041 2.08329 R14 2.07592 0.00013 -0.00024 0.00056 0.00033 2.07624 R15 2.07233 0.00011 -0.00016 0.00038 0.00022 2.07255 R16 2.07648 -0.00006 0.00018 -0.00029 -0.00010 2.07637 R17 1.90887 0.00043 -0.00015 0.00090 0.00075 1.90963 R18 2.63940 0.00011 -0.00133 0.00012 -0.00122 2.63818 R19 2.65913 -0.00018 0.00108 -0.00116 -0.00008 2.65906 R20 2.66190 0.00020 0.00052 0.00016 0.00068 2.66257 R21 2.63461 0.00017 0.00043 0.00003 0.00046 2.63508 R22 2.04543 0.00012 -0.00119 0.00118 -0.00001 2.04542 R23 2.63700 -0.00009 -0.00062 0.00021 -0.00041 2.63660 R24 2.05478 0.00000 -0.00003 0.00003 0.00000 2.05478 R25 2.63950 0.00014 0.00001 0.00040 0.00041 2.63991 R26 2.05220 0.00001 -0.00004 0.00002 -0.00001 2.05218 R27 2.62885 -0.00009 -0.00044 0.00002 -0.00043 2.62842 R28 2.05447 -0.00000 -0.00002 0.00001 -0.00002 2.05445 R29 2.05700 0.00001 0.00006 0.00004 0.00010 2.05710 A1 1.92675 -0.00006 -0.00225 0.00053 -0.00177 1.92498 A2 1.90867 0.00005 -0.00015 0.00053 0.00040 1.90907 A3 1.92500 0.00007 0.00046 0.00054 0.00102 1.92602 A4 1.90678 -0.00004 0.00102 -0.00101 0.00003 1.90681 A5 1.92988 -0.00002 0.00030 -0.00043 -0.00012 1.92976 A6 1.86560 -0.00001 0.00073 -0.00019 0.00052 1.86613 A7 1.96509 -0.00010 -0.00078 -0.00005 -0.00082 1.96427 A8 1.91014 0.00010 -0.00214 0.00075 -0.00142 1.90872 A9 1.91612 -0.00000 0.00115 0.00041 0.00159 1.91771 A10 1.92748 -0.00014 0.00082 -0.00167 -0.00085 1.92663 A11 1.90357 0.00015 0.00059 0.00050 0.00108 1.90465 A12 1.83709 -0.00001 0.00046 0.00007 0.00054 1.83763 A13 2.15406 0.00019 -0.00068 0.00038 -0.00036 2.15370 A14 2.03768 -0.00004 -0.00184 0.00140 -0.00053 2.03715 A15 2.09109 -0.00015 0.00247 -0.00150 0.00087 2.09196 A16 2.13206 -0.00006 -0.00085 0.00079 -0.00010 2.13195 A17 2.19080 0.00007 0.00173 0.00029 0.00196 2.19276 A18 1.95964 -0.00001 -0.00041 -0.00114 -0.00161 1.95803 A19 1.97395 -0.00010 0.00213 -0.00111 0.00102 1.97497 A20 1.89839 0.00020 0.00042 -0.00062 -0.00021 1.89819 A21 1.90311 -0.00004 -0.00223 0.00178 -0.00045 1.90266 A22 1.91770 -0.00018 0.00079 -0.00189 -0.00115 1.91655 A23 1.91649 0.00014 -0.00053 0.00145 0.00095 1.91744 A24 1.84997 -0.00000 -0.00076 0.00050 -0.00025 1.84972 A25 1.93726 0.00015 0.00102 -0.00012 0.00087 1.93813 A26 1.93715 -0.00003 0.00025 0.00014 0.00040 1.93755 A27 1.90520 -0.00008 -0.00055 -0.00032 -0.00088 1.90432 A28 1.91514 -0.00008 -0.00144 0.00050 -0.00093 1.91421 A29 1.90477 0.00001 0.00114 -0.00029 0.00087 1.90563 A30 1.86256 0.00003 -0.00045 0.00009 -0.00037 1.86220 A31 1.99823 0.00000 -0.00515 0.00360 -0.00235 1.99589 A32 2.29009 0.00029 0.00966 -0.00515 0.00372 2.29381 A33 1.99479 -0.00029 -0.00307 0.00183 -0.00203 1.99276 A34 2.15777 0.00014 0.00390 -0.00315 0.00074 2.15851 A35 2.05877 0.00005 -0.00271 0.00282 0.00010 2.05887 A36 2.06576 -0.00019 -0.00136 0.00045 -0.00093 2.06483 A37 2.09632 0.00015 0.00025 0.00028 0.00049 2.09681 A38 2.09350 -0.00000 0.00202 -0.00114 0.00083 2.09433 A39 2.09282 -0.00015 -0.00242 0.00103 -0.00144 2.09139 A40 2.11711 -0.00003 0.00044 -0.00040 0.00005 2.11716 A41 2.07350 -0.00003 -0.00012 -0.00020 -0.00032 2.07318 A42 2.09253 0.00007 -0.00033 0.00061 0.00028 2.09280 A43 2.07241 -0.00004 -0.00038 0.00018 -0.00021 2.07220 A44 2.10533 0.00005 0.00013 0.00009 0.00022 2.10554 A45 2.10544 -0.00001 0.00026 -0.00026 -0.00000 2.10544 A46 2.10472 -0.00002 0.00014 -0.00014 -0.00002 2.10470 A47 2.09784 -0.00001 0.00002 0.00002 0.00004 2.09788 A48 2.08060 0.00002 -0.00015 0.00012 -0.00002 2.08058 A49 2.10997 0.00012 0.00093 -0.00032 0.00060 2.11057 A50 2.08075 -0.00012 -0.00004 -0.00025 -0.00029 2.08046 A51 2.09244 -0.00000 -0.00090 0.00058 -0.00031 2.09213 D1 -0.80248 0.00010 -0.00927 0.00270 -0.00657 -0.80905 D2 1.34821 -0.00007 -0.01032 0.00106 -0.00927 1.33894 D3 -2.92680 -0.00002 -0.01032 0.00180 -0.00853 -2.93533 D4 1.29591 0.00005 -0.00951 0.00212 -0.00739 1.28853 D5 -2.83658 -0.00012 -0.01056 0.00048 -0.01008 -2.84666 D6 -0.82841 -0.00007 -0.01056 0.00122 -0.00934 -0.83775 D7 -2.94042 0.00012 -0.00844 0.00252 -0.00591 -2.94633 D8 -0.78973 -0.00006 -0.00949 0.00088 -0.00860 -0.79833 D9 1.21845 -0.00001 -0.00949 0.00162 -0.00787 1.21058 D10 1.05272 0.00002 0.00171 -0.00083 0.00089 1.05362 D11 -3.09570 -0.00001 0.00076 -0.00018 0.00059 -3.09512 D12 -1.04751 -0.00004 0.00002 -0.00019 -0.00016 -1.04768 D13 -1.04680 0.00001 0.00265 -0.00117 0.00148 -1.04532 D14 1.08796 -0.00001 0.00169 -0.00052 0.00117 1.08913 D15 3.13615 -0.00004 0.00095 -0.00053 0.00043 3.13658 D16 -3.09539 0.00006 0.00097 -0.00007 0.00090 -3.09449 D17 -0.96062 0.00003 0.00002 0.00058 0.00059 -0.96004 D18 1.08756 0.00000 -0.00072 0.00057 -0.00016 1.08740 D19 0.30122 -0.00002 0.00629 -0.00019 0.00608 0.30730 D20 -2.81130 -0.00006 0.01816 -0.01120 0.00688 -2.80442 D21 -1.83976 0.00002 0.00899 0.00010 0.00911 -1.83065 D22 1.33090 -0.00002 0.02086 -0.01091 0.00992 1.34082 D23 2.43265 0.00002 0.00766 0.00066 0.00832 2.44097 D24 -0.67988 -0.00002 0.01953 -0.01036 0.00913 -0.67075 D25 -0.02267 -0.00003 0.00582 -0.00443 0.00142 -0.02126 D26 -3.12132 -0.00005 -0.00474 -0.00228 -0.00708 -3.12839 D27 3.08900 0.00002 -0.00635 0.00695 0.00057 3.08957 D28 -0.00964 -0.00001 -0.01690 0.00909 -0.00793 -0.01757 D29 0.26020 -0.00001 -0.01338 0.00586 -0.00749 0.25272 D30 -1.87549 0.00015 -0.01607 0.00948 -0.00655 -1.88204 D31 2.39775 0.00007 -0.01420 0.00826 -0.00590 2.39185 D32 -2.91916 0.00002 -0.00389 0.00401 0.00004 -2.91912 D33 1.22833 0.00018 -0.00657 0.00762 0.00098 1.22931 D34 -0.78162 0.00009 -0.00470 0.00640 0.00163 -0.77998 D35 2.76001 -0.00033 -0.00230 -0.00934 -0.01160 2.74840 D36 -0.39502 0.00023 0.02710 0.01896 0.04603 -0.34900 D37 -0.34229 -0.00036 -0.01200 -0.00742 -0.01939 -0.36169 D38 2.78586 0.00021 0.01740 0.02088 0.03824 2.82410 D39 -0.76821 -0.00004 0.00866 -0.00307 0.00560 -0.76261 D40 -2.91571 -0.00005 0.00864 -0.00351 0.00515 -2.91056 D41 1.33228 -0.00004 0.00934 -0.00374 0.00562 1.33790 D42 1.35667 0.00001 0.01121 -0.00601 0.00519 1.36187 D43 -0.79082 0.00000 0.01119 -0.00645 0.00474 -0.78608 D44 -2.82602 0.00001 0.01189 -0.00667 0.00522 -2.82080 D45 -2.89828 -0.00002 0.01043 -0.00565 0.00477 -2.89351 D46 1.23741 -0.00003 0.01042 -0.00609 0.00432 1.24173 D47 -0.79779 -0.00002 0.01112 -0.00632 0.00479 -0.79299 D48 -0.32558 -0.00067 -0.02319 -0.02030 -0.04352 -0.36909 D49 2.86205 -0.00062 -0.01795 -0.02337 -0.04133 2.82072 D50 2.80260 -0.00010 0.00605 0.00796 0.01403 2.81663 D51 -0.29296 -0.00005 0.01129 0.00490 0.01621 -0.27674 D52 -3.10437 0.00002 -0.00116 0.00065 -0.00047 -3.10485 D53 0.00178 0.00000 -0.01043 0.00635 -0.00409 -0.00232 D54 -0.00899 -0.00002 -0.00643 0.00379 -0.00263 -0.01162 D55 3.09716 -0.00004 -0.01571 0.00949 -0.00626 3.09091 D56 3.10224 -0.00004 0.00271 -0.00266 0.00006 3.10230 D57 -0.04668 -0.00001 0.00051 0.00007 0.00059 -0.04609 D58 0.00420 0.00000 0.00756 -0.00546 0.00208 0.00628 D59 3.13847 0.00003 0.00536 -0.00273 0.00261 3.14108 D60 0.00324 0.00003 0.00096 0.00043 0.00141 0.00464 D61 3.13510 0.00004 -0.00021 0.00172 0.00152 3.13662 D62 -3.10293 0.00004 0.01022 -0.00522 0.00497 -3.09795 D63 0.02893 0.00005 0.00905 -0.00393 0.00509 0.03402 D64 0.00743 -0.00000 0.00353 -0.00306 0.00046 0.00789 D65 -3.13814 0.00002 -0.00046 0.00101 0.00055 -3.13759 D66 -3.12433 -0.00002 0.00472 -0.00436 0.00035 -3.12398 D67 0.01329 0.00001 0.00072 -0.00028 0.00043 0.01372 D68 -0.01226 -0.00002 -0.00242 0.00139 -0.00103 -0.01329 D69 3.13794 -0.00003 -0.00310 0.00124 -0.00186 3.13608 D70 3.13332 -0.00004 0.00157 -0.00268 -0.00112 3.13219 D71 0.00033 -0.00006 0.00090 -0.00284 -0.00195 -0.00162 D72 0.00651 0.00002 -0.00316 0.00290 -0.00025 0.00626 D73 -3.12771 -0.00001 -0.00094 0.00015 -0.00079 -3.12850 D74 3.13959 0.00003 -0.00249 0.00306 0.00056 3.14015 D75 0.00536 0.00000 -0.00028 0.00031 0.00003 0.00539 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.079863 0.001800 NO RMS Displacement 0.020870 0.001200 NO Predicted change in Energy=-4.999940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051385 -0.223723 -0.066618 2 6 0 -0.124684 0.173751 1.404654 3 6 0 1.194845 0.375117 2.112123 4 6 0 2.361487 0.560815 1.465984 5 6 0 2.455439 0.556920 -0.050662 6 6 0 1.090143 0.678594 -0.740091 7 1 0 1.191100 0.435410 -1.804759 8 1 0 0.749773 1.721887 -0.685486 9 1 0 2.955094 -0.371575 -0.372515 10 1 0 3.109912 1.379276 -0.370880 11 7 0 3.613268 0.736997 2.073769 12 1 0 4.399783 0.508278 1.481946 13 6 0 3.965417 1.128650 3.366671 14 6 0 3.108361 1.839020 4.227364 15 6 0 3.551994 2.231616 5.489691 16 6 0 4.844231 1.939458 5.927210 17 6 0 5.703091 1.247567 5.069771 18 6 0 5.272058 0.844060 3.810408 19 1 0 5.947195 0.294872 3.156521 20 1 0 6.716745 1.011922 5.384277 21 1 0 5.177258 2.247208 6.913979 22 1 0 2.872930 2.783651 6.135014 23 1 0 2.114992 2.113383 3.896435 24 1 0 1.177952 0.336650 3.196464 25 1 0 -0.736812 1.089175 1.465364 26 1 0 -0.702669 -0.596833 1.933195 27 1 0 0.387083 -1.268551 -0.124459 28 1 0 -0.908555 -0.167067 -0.594666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534154 0.000000 3 C 2.532395 1.510701 0.000000 4 C 2.881135 2.516869 1.346489 0.000000 5 C 2.527674 2.986938 2.509938 1.519558 0.000000 6 C 1.531915 2.516069 2.870224 2.548912 1.534324 7 H 2.180491 3.478518 3.917348 3.476103 2.165681 8 H 2.157809 2.744100 3.136638 2.928231 2.160891 9 H 2.923518 3.597325 3.135196 2.145180 1.102427 10 H 3.466522 3.881807 3.292586 2.145714 1.098701 11 N 4.265120 3.838913 2.445649 1.402640 2.426149 12 H 4.673590 4.537476 3.269019 2.039035 2.476232 13 C 5.379222 4.635760 3.133332 2.551007 3.779559 14 C 5.660238 4.603629 3.206057 3.133185 4.513490 15 C 7.011100 5.868586 4.517821 4.516537 5.890887 16 C 7.973501 6.947040 5.506367 5.288404 6.584277 17 C 7.777466 6.967721 5.461972 4.962381 6.102710 18 C 6.589911 5.946579 4.441593 3.748063 4.787865 19 H 6.739299 6.320715 4.866420 3.973153 4.748373 20 H 8.698626 7.958963 6.450108 5.875780 6.921294 21 H 9.006043 7.922278 6.513230 6.360278 7.666264 22 H 7.447526 6.178476 4.980025 5.196384 6.587504 23 H 5.042453 3.871343 2.655562 2.894533 4.256531 24 H 3.497267 2.221257 1.085155 2.108452 3.496330 25 H 2.166085 1.102899 2.158581 3.143027 3.573807 26 H 2.169576 1.098736 2.139454 3.308699 3.903906 27 H 1.098956 2.163406 2.890748 3.126397 2.759690 28 H 1.097055 2.174372 3.470585 3.933099 3.483756 6 7 8 9 10 6 C 0.000000 7 H 1.096745 0.000000 8 H 1.098769 1.761410 0.000000 9 H 2.171637 2.411269 3.056791 0.000000 10 H 2.169502 2.574632 2.405539 1.757683 0.000000 11 N 3.779865 4.582666 4.096719 2.765218 2.577246 12 H 3.990009 4.593842 4.415109 2.510039 2.419787 13 C 5.033412 5.909408 5.206945 4.153666 3.842394 14 C 5.485927 6.483249 5.450941 5.105792 4.621170 15 C 6.876247 7.874591 6.800374 6.441922 5.938705 16 C 7.754732 8.682792 7.780725 6.971102 6.556494 17 C 7.440263 8.262979 7.608109 6.308058 6.028483 18 C 6.182462 6.953511 6.436980 4.933857 4.737563 19 H 6.238732 6.874190 6.618957 4.674497 4.654961 20 H 8.323319 9.085558 8.541126 7.014609 6.801913 21 H 8.817587 9.756458 8.810815 8.055374 7.622100 22 H 7.407878 8.448833 7.221798 7.232574 6.659961 23 H 4.960474 6.014381 4.796988 5.010461 4.442832 24 H 3.952354 5.002216 4.143882 4.049374 4.188733 25 H 2.893160 3.852008 2.690059 4.375129 4.272381 26 H 3.462275 4.315575 3.787286 4.329696 4.873350 27 H 2.159785 2.524547 3.064150 2.731442 3.805984 28 H 2.175106 2.497169 2.515243 3.875429 4.311535 11 12 13 14 15 11 N 0.000000 12 H 1.010531 0.000000 13 C 1.396065 2.031187 0.000000 14 C 2.471307 3.312999 1.407112 0.000000 15 C 3.729097 4.444172 2.427894 1.394422 0.000000 16 C 4.220213 4.691075 2.825967 2.431627 1.395226 17 C 3.688370 3.888142 2.436022 2.791432 2.402478 18 C 2.403948 2.509054 1.408973 2.417723 2.775594 19 H 2.610564 2.290028 2.160276 3.404421 3.864149 20 H 4.546055 4.566197 3.413820 3.878527 3.393289 21 H 5.306076 5.756330 3.911921 3.415385 2.161093 22 H 4.607668 5.399967 3.405331 2.141701 1.087342 23 H 2.731553 3.691394 2.162041 1.082391 2.148818 24 H 2.711363 3.653659 2.902791 2.654496 3.806030 25 H 4.406516 5.169364 5.072226 4.793356 5.991180 26 H 4.519533 5.240221 5.179109 5.071543 6.225026 27 H 4.388929 4.673266 5.544279 6.000060 7.333929 28 H 5.327735 5.739935 6.413008 6.588777 7.916413 16 17 18 19 20 16 C 0.000000 17 C 1.396981 0.000000 18 C 2.421525 1.390900 0.000000 19 H 3.405571 2.151219 1.088571 0.000000 20 H 2.159029 1.087169 2.142979 2.463588 0.000000 21 H 1.085969 2.162611 3.407340 4.303826 2.497186 22 H 2.154501 3.391771 3.862851 4.951419 4.298551 23 H 3.406325 3.873088 3.403770 4.305838 4.960143 24 H 4.844334 4.981559 4.170863 4.769594 5.993392 25 H 7.195769 7.381679 6.454907 6.940236 8.421363 26 H 7.290613 7.367068 6.426311 6.819997 8.339410 27 H 8.171915 7.846707 6.618858 6.642587 8.695479 28 H 8.948010 8.820482 7.656829 7.828544 9.761300 21 22 23 24 25 21 H 0.000000 22 H 2.490881 0.000000 23 H 4.301274 2.456616 0.000000 24 H 5.784859 4.182802 2.127154 0.000000 25 H 8.124326 6.140611 3.884828 2.688740 0.000000 26 H 8.214032 6.470538 4.374791 2.450301 1.750044 27 H 9.211186 7.860074 5.530889 3.772357 3.057703 28 H 9.962209 8.264076 5.874715 4.356594 2.418960 26 27 28 26 H 0.000000 27 H 2.423366 0.000000 28 H 2.572386 1.764380 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.872140 0.422193 -0.391192 2 6 0 2.781551 1.501154 -0.400430 3 6 0 1.388500 0.916672 -0.397724 4 6 0 1.119208 -0.355577 -0.048586 5 6 0 2.211759 -1.332686 0.352224 6 6 0 3.551164 -0.648732 0.656117 7 1 0 4.347295 -1.401439 0.705684 8 1 0 3.499504 -0.178123 1.647657 9 1 0 2.343480 -2.068939 -0.457669 10 1 0 1.877007 -1.904044 1.228943 11 7 0 -0.151154 -0.950179 -0.043416 12 1 0 -0.139552 -1.958613 -0.107423 13 6 0 -1.431243 -0.393975 -0.011686 14 6 0 -1.704839 0.908580 0.444888 15 6 0 -3.018401 1.374752 0.485509 16 6 0 -4.085764 0.570556 0.084685 17 6 0 -3.819650 -0.728467 -0.354951 18 6 0 -2.513806 -1.204571 -0.406904 19 1 0 -2.318761 -2.214598 -0.762978 20 1 0 -4.633792 -1.377423 -0.667944 21 1 0 -5.104271 0.945936 0.117290 22 1 0 -3.205131 2.383237 0.846620 23 1 0 -0.898939 1.538119 0.799538 24 1 0 0.585055 1.568968 -0.724140 25 1 0 2.919953 2.168376 0.466776 26 1 0 2.900252 2.144742 -1.282997 27 1 0 3.929461 -0.046915 -1.383339 28 1 0 4.852809 0.872591 -0.193813 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3269640 0.3784938 0.3399637 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 740.1890896144 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000740 -0.000101 -0.000728 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.052326132 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019540 0.000017279 -0.000016492 2 6 0.000058072 -0.000265703 0.000220715 3 6 -0.000169233 -0.000355493 -0.000167665 4 6 -0.000764599 -0.000195920 0.000040678 5 6 0.000396415 0.000015214 0.000449513 6 6 -0.000179816 0.000086792 -0.000064755 7 1 -0.000005130 -0.000006275 -0.000044805 8 1 0.000014736 -0.000025262 0.000036837 9 1 -0.000149251 -0.000110256 -0.000138541 10 1 0.000069823 -0.000075759 -0.000024035 11 7 0.000398441 0.001629205 -0.000957998 12 1 0.000221284 -0.000305505 0.000033284 13 6 -0.000086053 -0.000708907 0.000768839 14 6 0.000477469 0.000192139 -0.000294275 15 6 -0.000078765 0.000094063 0.000056377 16 6 -0.000004252 0.000001430 -0.000052132 17 6 0.000093106 0.000059548 -0.000005055 18 6 -0.000113657 -0.000223834 0.000241757 19 1 -0.000061045 -0.000045809 -0.000011544 20 1 0.000004746 0.000033311 0.000011278 21 1 0.000017526 -0.000041681 0.000017599 22 1 -0.000017992 -0.000005270 -0.000023473 23 1 -0.000325967 -0.000167345 -0.000140188 24 1 0.000159157 0.000306956 0.000084365 25 1 0.000027466 0.000096817 0.000147552 26 1 -0.000014726 0.000015066 -0.000123302 27 1 0.000007062 -0.000013662 -0.000021105 28 1 0.000044722 -0.000001141 -0.000023429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001629205 RMS 0.000293325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059757 RMS 0.000174971 Search for a local minimum. Step number 6 out of a maximum of 165 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 6 DE= -7.02D-05 DEPred=-5.00D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 9.94D-02 DXNew= 1.4270D+00 2.9817D-01 Trust test= 1.40D+00 RLast= 9.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00212 0.00531 0.00598 0.01133 0.01283 Eigenvalues --- 0.01643 0.01708 0.01874 0.02038 0.02088 Eigenvalues --- 0.02113 0.02142 0.02154 0.02169 0.02172 Eigenvalues --- 0.02284 0.02357 0.02960 0.03173 0.04156 Eigenvalues --- 0.04260 0.04905 0.05242 0.05697 0.05930 Eigenvalues --- 0.07397 0.07933 0.08054 0.09419 0.09437 Eigenvalues --- 0.09479 0.11840 0.12259 0.15967 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16079 0.16151 Eigenvalues --- 0.18638 0.19001 0.21949 0.22001 0.22469 Eigenvalues --- 0.23197 0.23384 0.24058 0.27970 0.28087 Eigenvalues --- 0.28299 0.30036 0.31119 0.33367 0.33782 Eigenvalues --- 0.33800 0.33826 0.33854 0.34026 0.34039 Eigenvalues --- 0.34098 0.34492 0.35046 0.35130 0.35144 Eigenvalues --- 0.35275 0.35355 0.40329 0.41619 0.43976 Eigenvalues --- 0.45012 0.45396 0.45785 0.45958 0.46514 Eigenvalues --- 0.46946 0.50891 0.61430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.69318378D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.98244 -0.03361 -0.07077 0.08681 Iteration 1 RMS(Cart)= 0.04616523 RMS(Int)= 0.00074147 Iteration 2 RMS(Cart)= 0.00185110 RMS(Int)= 0.00044025 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00044025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89913 0.00009 -0.00030 0.00012 -0.00020 2.89893 R2 2.89490 0.00008 0.00026 0.00013 0.00038 2.89528 R3 2.07673 0.00002 0.00011 0.00001 0.00012 2.07684 R4 2.07313 -0.00003 -0.00012 -0.00002 -0.00014 2.07299 R5 2.85481 -0.00019 0.00054 -0.00011 0.00041 2.85522 R6 2.08418 0.00007 0.00084 -0.00012 0.00071 2.08489 R7 2.07631 -0.00006 -0.00103 0.00016 -0.00087 2.07545 R8 2.54450 -0.00008 0.00172 -0.00111 0.00061 2.54510 R9 2.05065 0.00007 -0.00140 0.00077 -0.00063 2.05001 R10 2.87155 -0.00024 -0.00115 -0.00014 -0.00128 2.87027 R11 2.65061 0.00038 0.00032 0.00002 0.00035 2.65095 R12 2.89945 0.00021 0.00099 -0.00035 0.00066 2.90011 R13 2.08329 0.00006 -0.00111 0.00075 -0.00035 2.08293 R14 2.07624 -0.00001 0.00056 -0.00042 0.00014 2.07638 R15 2.07255 0.00004 0.00045 -0.00017 0.00028 2.07283 R16 2.07637 -0.00003 -0.00019 0.00010 -0.00009 2.07628 R17 1.90963 0.00022 0.00162 -0.00035 0.00127 1.91090 R18 2.63818 0.00028 -0.00220 0.00075 -0.00146 2.63672 R19 2.65906 -0.00032 -0.00009 -0.00025 -0.00034 2.65871 R20 2.66257 -0.00003 0.00144 -0.00057 0.00087 2.66345 R21 2.63508 0.00000 0.00105 -0.00038 0.00067 2.63575 R22 2.04542 0.00030 -0.00013 0.00058 0.00045 2.04587 R23 2.63660 0.00007 -0.00091 0.00032 -0.00059 2.63600 R24 2.05478 -0.00001 -0.00000 -0.00003 -0.00004 2.05474 R25 2.63991 0.00005 0.00082 -0.00012 0.00069 2.64060 R26 2.05218 0.00001 -0.00001 -0.00000 -0.00002 2.05217 R27 2.62842 0.00005 -0.00091 0.00032 -0.00059 2.62783 R28 2.05445 0.00000 -0.00003 -0.00001 -0.00004 2.05441 R29 2.05710 -0.00001 0.00017 0.00000 0.00017 2.05727 A1 1.92498 0.00002 -0.00355 0.00123 -0.00227 1.92271 A2 1.90907 0.00002 0.00068 -0.00038 0.00029 1.90936 A3 1.92602 0.00001 0.00221 -0.00067 0.00151 1.92753 A4 1.90681 -0.00002 -0.00017 0.00037 0.00017 1.90699 A5 1.92976 -0.00002 -0.00005 -0.00031 -0.00037 1.92939 A6 1.86613 -0.00000 0.00104 -0.00028 0.00077 1.86689 A7 1.96427 -0.00010 -0.00160 0.00061 -0.00092 1.96335 A8 1.90872 0.00010 -0.00311 0.00065 -0.00249 1.90623 A9 1.91771 -0.00001 0.00336 -0.00101 0.00233 1.92004 A10 1.92663 -0.00011 -0.00272 0.00087 -0.00190 1.92473 A11 1.90465 0.00014 0.00324 -0.00092 0.00230 1.90695 A12 1.83763 -0.00002 0.00109 -0.00028 0.00082 1.83845 A13 2.15370 0.00008 -0.00013 -0.00055 -0.00059 2.15310 A14 2.03715 0.00017 -0.00140 0.00147 0.00003 2.03718 A15 2.09196 -0.00025 0.00148 -0.00083 0.00061 2.09256 A16 2.13195 0.00018 -0.00079 0.00097 0.00025 2.13220 A17 2.19276 -0.00044 0.00240 -0.00004 0.00226 2.19502 A18 1.95803 0.00026 -0.00103 -0.00109 -0.00223 1.95580 A19 1.97497 -0.00019 0.00104 -0.00071 0.00048 1.97545 A20 1.89819 0.00017 0.00100 0.00008 0.00104 1.89923 A21 1.90266 0.00005 -0.00123 0.00063 -0.00065 1.90201 A22 1.91655 -0.00010 -0.00289 0.00083 -0.00211 1.91444 A23 1.91744 0.00008 0.00245 -0.00103 0.00138 1.91882 A24 1.84972 -0.00001 -0.00048 0.00027 -0.00018 1.84954 A25 1.93813 0.00001 0.00148 -0.00098 0.00058 1.93871 A26 1.93755 -0.00002 0.00062 -0.00012 0.00048 1.93803 A27 1.90432 0.00001 -0.00150 0.00069 -0.00084 1.90348 A28 1.91421 -0.00000 -0.00220 0.00080 -0.00144 1.91277 A29 1.90563 -0.00001 0.00219 -0.00066 0.00152 1.90716 A30 1.86220 0.00001 -0.00063 0.00031 -0.00031 1.86189 A31 1.99589 0.00061 -0.00527 0.00220 -0.00624 1.98965 A32 2.29381 -0.00106 0.00829 -0.00650 -0.00134 2.29247 A33 1.99276 0.00043 -0.00506 0.00320 -0.00503 1.98773 A34 2.15851 -0.00071 0.00239 -0.00402 -0.00164 2.15687 A35 2.05887 0.00060 -0.00040 0.00286 0.00244 2.06131 A36 2.06483 0.00011 -0.00220 0.00101 -0.00120 2.06363 A37 2.09681 0.00007 0.00116 -0.00019 0.00096 2.09777 A38 2.09433 -0.00018 0.00195 -0.00132 0.00062 2.09495 A39 2.09139 0.00011 -0.00336 0.00164 -0.00173 2.08965 A40 2.11716 -0.00010 0.00009 -0.00047 -0.00038 2.11678 A41 2.07318 0.00002 -0.00063 0.00029 -0.00035 2.07283 A42 2.09280 0.00008 0.00054 0.00018 0.00073 2.09353 A43 2.07220 0.00003 -0.00050 0.00048 -0.00002 2.07217 A44 2.10554 0.00001 0.00051 -0.00018 0.00033 2.10587 A45 2.10544 -0.00005 -0.00001 -0.00030 -0.00031 2.10513 A46 2.10470 -0.00005 -0.00004 -0.00005 -0.00009 2.10461 A47 2.09788 -0.00000 0.00004 -0.00011 -0.00007 2.09781 A48 2.08058 0.00005 0.00001 0.00015 0.00016 2.08075 A49 2.11057 -0.00006 0.00143 -0.00076 0.00067 2.11124 A50 2.08046 -0.00002 -0.00078 0.00032 -0.00046 2.08000 A51 2.09213 0.00009 -0.00064 0.00044 -0.00021 2.09192 D1 -0.80905 0.00009 -0.01054 0.00356 -0.00698 -0.81603 D2 1.33894 -0.00005 -0.01742 0.00557 -0.01184 1.32710 D3 -2.93533 -0.00002 -0.01599 0.00503 -0.01096 -2.94629 D4 1.28853 0.00008 -0.01254 0.00454 -0.00799 1.28053 D5 -2.84666 -0.00006 -0.01942 0.00654 -0.01285 -2.85952 D6 -0.83775 -0.00002 -0.01799 0.00601 -0.01197 -0.84973 D7 -2.94633 0.00010 -0.00957 0.00358 -0.00600 -2.95233 D8 -0.79833 -0.00004 -0.01645 0.00558 -0.01086 -0.80919 D9 1.21058 -0.00001 -0.01502 0.00505 -0.00998 1.20060 D10 1.05362 0.00001 0.00263 -0.00062 0.00205 1.05567 D11 -3.09512 0.00001 0.00129 -0.00037 0.00095 -3.09417 D12 -1.04768 0.00002 -0.00004 0.00037 0.00034 -1.04733 D13 -1.04532 -0.00001 0.00412 -0.00114 0.00299 -1.04233 D14 1.08913 -0.00001 0.00278 -0.00089 0.00189 1.09102 D15 3.13658 -0.00000 0.00145 -0.00015 0.00128 3.13786 D16 -3.09449 0.00002 0.00299 -0.00084 0.00217 -3.09232 D17 -0.96004 0.00002 0.00165 -0.00059 0.00107 -0.95897 D18 1.08740 0.00003 0.00032 0.00015 0.00046 1.08787 D19 0.30730 -0.00006 0.00934 -0.00298 0.00638 0.31368 D20 -2.80442 -0.00013 0.01126 -0.00651 0.00476 -2.79966 D21 -1.83065 -0.00004 0.01649 -0.00488 0.01161 -1.81903 D22 1.34082 -0.00011 0.01841 -0.00841 0.01000 1.35082 D23 2.44097 -0.00004 0.01485 -0.00450 0.01036 2.45133 D24 -0.67075 -0.00011 0.01677 -0.00803 0.00875 -0.66200 D25 -0.02126 -0.00004 0.00246 -0.00179 0.00069 -0.02057 D26 -3.12839 0.00003 -0.01659 0.00424 -0.01236 -3.14076 D27 3.08957 0.00004 0.00044 0.00188 0.00235 3.09191 D28 -0.01757 0.00011 -0.01862 0.00792 -0.01071 -0.02828 D29 0.25272 0.00007 -0.01144 0.00525 -0.00615 0.24657 D30 -1.88204 0.00019 -0.00913 0.00461 -0.00452 -1.88656 D31 2.39185 0.00008 -0.00847 0.00391 -0.00452 2.38733 D32 -2.91912 -0.00001 0.00539 -0.00003 0.00535 -2.91376 D33 1.22931 0.00012 0.00770 -0.00067 0.00698 1.23629 D34 -0.77998 0.00001 0.00836 -0.00138 0.00698 -0.77300 D35 2.74840 -0.00025 -0.02710 -0.00833 -0.03530 2.71310 D36 -0.34900 0.00025 0.08434 0.02486 0.10908 -0.23991 D37 -0.36169 -0.00019 -0.04452 -0.00284 -0.04725 -0.40894 D38 2.82410 0.00032 0.06691 0.03034 0.09713 2.92123 D39 -0.76261 -0.00003 0.00746 -0.00340 0.00405 -0.75856 D40 -2.91056 -0.00001 0.00719 -0.00314 0.00405 -2.90651 D41 1.33790 -0.00002 0.00795 -0.00359 0.00437 1.34227 D42 1.36187 -0.00000 0.00738 -0.00319 0.00419 1.36606 D43 -0.78608 0.00001 0.00712 -0.00293 0.00419 -0.78189 D44 -2.82080 0.00000 0.00787 -0.00338 0.00451 -2.81630 D45 -2.89351 -0.00003 0.00654 -0.00298 0.00354 -2.88996 D46 1.24173 -0.00001 0.00627 -0.00272 0.00354 1.24527 D47 -0.79299 -0.00002 0.00702 -0.00317 0.00386 -0.78914 D48 -0.36909 -0.00047 -0.09228 -0.01957 -0.11176 -0.48085 D49 2.82072 -0.00044 -0.08666 -0.01607 -0.10262 2.71810 D50 2.81663 0.00003 0.01906 0.01358 0.03253 2.84916 D51 -0.27674 0.00006 0.02468 0.01709 0.04167 -0.23508 D52 -3.10485 0.00005 -0.00124 0.00579 0.00455 -3.10030 D53 -0.00232 0.00013 -0.00984 0.00990 0.00004 -0.00228 D54 -0.01162 0.00003 -0.00683 0.00232 -0.00451 -0.01613 D55 3.09091 0.00011 -0.01544 0.00643 -0.00902 3.08189 D56 3.10230 -0.00011 0.00038 -0.00619 -0.00582 3.09648 D57 -0.04609 -0.00007 0.00115 -0.00561 -0.00446 -0.05055 D58 0.00628 -0.00005 0.00558 -0.00273 0.00284 0.00912 D59 3.14108 -0.00002 0.00635 -0.00215 0.00420 -3.13791 D60 0.00464 0.00001 0.00328 -0.00051 0.00277 0.00741 D61 3.13662 0.00002 0.00345 -0.00112 0.00233 3.13895 D62 -3.09795 -0.00007 0.01178 -0.00454 0.00722 -3.09074 D63 0.03402 -0.00006 0.01195 -0.00516 0.00678 0.04080 D64 0.00789 -0.00002 0.00173 -0.00096 0.00077 0.00866 D65 -3.13759 0.00001 0.00116 -0.00075 0.00041 -3.13719 D66 -3.12398 -0.00003 0.00156 -0.00034 0.00122 -3.12276 D67 0.01372 -0.00000 0.00099 -0.00013 0.00086 0.01458 D68 -0.01329 -0.00001 -0.00302 0.00056 -0.00246 -0.01575 D69 3.13608 0.00001 -0.00459 0.00167 -0.00293 3.13315 D70 3.13219 -0.00004 -0.00245 0.00035 -0.00210 3.13009 D71 -0.00162 -0.00002 -0.00403 0.00146 -0.00257 -0.00419 D72 0.00626 0.00004 -0.00067 0.00131 0.00064 0.00690 D73 -3.12850 0.00001 -0.00145 0.00073 -0.00073 -3.12922 D74 3.14015 0.00003 0.00088 0.00021 0.00110 3.14125 D75 0.00539 -0.00000 0.00011 -0.00037 -0.00027 0.00513 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.190199 0.001800 NO RMS Displacement 0.046145 0.001200 NO Predicted change in Energy=-8.487630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064268 -0.262765 -0.049602 2 6 0 -0.116521 0.176787 1.408965 3 6 0 1.201285 0.419461 2.107082 4 6 0 2.362528 0.609740 1.451943 5 6 0 2.451681 0.570319 -0.063808 6 6 0 1.081706 0.642357 -0.751705 7 1 0 1.186421 0.370893 -1.809305 8 1 0 0.717415 1.678626 -0.726713 9 1 0 2.970574 -0.354158 -0.365516 10 1 0 3.086877 1.398993 -0.406050 11 7 0 3.612069 0.837646 2.047442 12 1 0 4.397919 0.574340 1.468098 13 6 0 3.962144 1.174485 3.355431 14 6 0 3.117791 1.884331 4.228723 15 6 0 3.558786 2.226724 5.506885 16 6 0 4.837980 1.886581 5.947057 17 6 0 5.687021 1.198503 5.076280 18 6 0 5.257218 0.843469 3.802327 19 1 0 5.924535 0.297380 3.137757 20 1 0 6.691709 0.928472 5.391832 21 1 0 5.169435 2.154723 6.945831 22 1 0 2.887970 2.777577 6.161741 23 1 0 2.137742 2.201899 3.895950 24 1 0 1.187785 0.409437 3.191772 25 1 0 -0.738745 1.087353 1.439408 26 1 0 -0.685329 -0.582344 1.962493 27 1 0 0.423677 -1.301016 -0.076072 28 1 0 -0.897121 -0.243286 -0.577543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534049 0.000000 3 C 2.531704 1.510917 0.000000 4 C 2.880608 2.516939 1.346811 0.000000 5 C 2.528631 2.986568 2.509783 1.518882 0.000000 6 C 1.532115 2.514160 2.869956 2.549046 1.534675 7 H 2.181125 3.477441 3.916717 3.475056 2.165044 8 H 2.157331 2.740819 3.138474 2.931801 2.162283 9 H 2.924854 3.600117 3.137294 2.145222 1.102241 10 H 3.467659 3.879410 3.291014 2.144700 1.098774 11 N 4.265606 3.840153 2.447513 1.402823 2.423910 12 H 4.667407 4.532297 3.263550 2.035762 2.476811 13 C 5.371533 4.628136 3.122623 2.549700 3.786516 14 C 5.677860 4.618173 3.212507 3.147302 4.538298 15 C 7.020239 5.873932 4.514717 4.526392 5.916247 16 C 7.960397 6.932875 5.488479 5.288122 6.599807 17 C 7.747600 6.940764 5.435519 4.953252 6.105942 18 C 6.559561 5.920281 4.416360 3.736063 4.784626 19 H 6.694457 6.284714 4.835938 3.953155 4.731303 20 H 8.657437 7.923399 6.418211 5.862262 6.918823 21 H 8.991276 7.906355 6.493908 6.359913 7.683199 22 H 7.469789 6.195157 4.984564 5.211315 6.619652 23 H 5.093255 3.920189 2.693341 2.925520 4.294216 24 H 3.495804 2.221203 1.084820 2.108826 3.496014 25 H 2.164439 1.103277 2.157680 3.137860 3.564519 26 H 2.170841 1.098279 2.140988 3.312274 3.908371 27 H 1.099018 2.163573 2.886326 3.121692 2.759501 28 H 1.096982 2.175318 3.471275 3.933418 3.484301 6 7 8 9 10 6 C 0.000000 7 H 1.096893 0.000000 8 H 1.098719 1.761288 0.000000 9 H 2.170255 2.406954 3.056043 0.000000 10 H 2.170872 2.576402 2.407357 1.757472 0.000000 11 N 3.778373 4.579971 4.096609 2.766637 2.571101 12 H 3.991168 4.593091 4.425240 2.502311 2.431319 13 C 5.044666 5.918183 5.238924 4.143115 3.868493 14 C 5.522030 6.517551 5.510034 5.112684 4.660218 15 C 6.914919 7.911945 6.872521 6.441431 5.989211 16 C 7.780174 8.705880 7.846114 6.953897 6.608031 17 C 7.448734 8.267504 7.655209 6.277179 6.070987 18 C 6.181793 6.948751 6.466800 4.902445 4.767539 19 H 6.220927 6.850442 6.629937 4.628532 4.671662 20 H 8.324485 9.081600 8.584376 6.974169 6.843364 21 H 8.845838 9.782579 8.883416 8.036496 7.678433 22 H 7.457714 8.498528 7.305464 7.240143 6.713862 23 H 5.014787 6.066921 4.864171 5.038564 4.478027 24 H 3.951774 5.001226 4.145674 4.051631 4.186896 25 H 2.883234 3.843658 2.676207 4.369754 4.258898 26 H 3.462540 4.317241 3.783055 4.340199 4.874960 27 H 2.160135 2.526095 3.063964 2.732581 3.806779 28 H 2.174960 2.497118 2.514502 3.875088 4.312624 11 12 13 14 15 11 N 0.000000 12 H 1.011202 0.000000 13 C 1.395294 2.027831 0.000000 14 C 2.469382 3.312983 1.406930 0.000000 15 C 3.728286 4.443683 2.428716 1.394778 0.000000 16 C 4.220203 4.687932 2.826782 2.431404 1.394914 17 C 3.689105 3.882053 2.436616 2.790995 2.402507 18 C 2.405446 2.501890 1.409435 2.417097 2.775533 19 H 2.613078 2.279260 2.160481 3.403885 3.864182 20 H 4.547238 4.558790 3.414378 3.878063 3.393214 21 H 5.306061 5.753121 3.912722 3.415410 2.161004 22 H 4.605986 5.400415 3.405750 2.141790 1.087322 23 H 2.729800 3.694836 2.162448 1.082628 2.148277 24 H 2.714776 3.647356 2.882559 2.641118 3.779408 25 H 4.400186 5.162298 5.077114 4.825798 6.025887 26 H 4.526723 5.236579 5.160012 5.067939 6.202104 27 H 4.387372 4.657899 5.515801 5.994660 7.310490 28 H 5.328391 5.735033 6.410211 6.614111 7.935762 16 17 18 19 20 16 C 0.000000 17 C 1.397346 0.000000 18 C 2.421510 1.390588 0.000000 19 H 3.405632 2.150885 1.088659 0.000000 20 H 2.159296 1.087147 2.142782 2.463267 0.000000 21 H 1.085961 2.162747 3.407156 4.303641 2.497183 22 H 2.154646 3.392106 3.862764 4.951423 4.298881 23 H 3.405547 3.872643 3.403708 4.306026 4.959627 24 H 4.805983 4.941368 4.137808 4.738384 5.950029 25 H 7.215090 7.384420 6.449375 6.921543 8.417752 26 H 7.244258 7.312587 6.382147 6.770928 8.274274 27 H 8.119416 7.777989 6.557737 6.568334 8.611435 28 H 8.944166 8.797464 7.631526 7.786576 9.726088 21 22 23 24 25 21 H 0.000000 22 H 2.491550 0.000000 23 H 4.300600 2.455210 0.000000 24 H 5.743911 4.161663 2.147372 0.000000 25 H 8.146567 6.189536 3.943474 2.691072 0.000000 26 H 8.161094 6.456874 4.411348 2.450165 1.750531 27 H 9.152675 7.849712 5.566452 3.766738 3.058138 28 H 9.957645 8.298824 5.933082 4.356674 2.421523 26 27 28 26 H 0.000000 27 H 2.429431 0.000000 28 H 2.571303 1.764871 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.857233 0.432807 -0.444941 2 6 0 2.766248 1.510366 -0.401101 3 6 0 1.374939 0.922802 -0.357508 4 6 0 1.120327 -0.353134 -0.009572 5 6 0 2.227040 -1.329924 0.348297 6 6 0 3.576503 -0.646027 0.606099 7 1 0 4.373842 -1.399175 0.620079 8 1 0 3.563515 -0.182036 1.601954 9 1 0 2.332137 -2.062851 -0.468224 10 1 0 1.923306 -1.905263 1.233754 11 7 0 -0.147889 -0.950074 0.047024 12 1 0 -0.134375 -1.955467 -0.060364 13 6 0 -1.428721 -0.396948 0.027879 14 6 0 -1.723742 0.898858 0.489725 15 6 0 -3.038880 1.363376 0.483188 16 6 0 -4.087812 0.562173 0.031969 17 6 0 -3.802156 -0.732444 -0.409553 18 6 0 -2.494439 -1.205268 -0.416386 19 1 0 -2.283901 -2.211838 -0.773694 20 1 0 -4.602444 -1.380079 -0.758834 21 1 0 -5.107532 0.935621 0.027513 22 1 0 -3.240880 2.367681 0.847656 23 1 0 -0.935468 1.524233 0.889242 24 1 0 0.560106 1.576143 -0.650813 25 1 0 2.933902 2.161559 0.473576 26 1 0 2.853863 2.169650 -1.275106 27 1 0 3.874760 -0.028520 -1.442293 28 1 0 4.845146 0.881039 -0.282195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3239265 0.3784265 0.3400751 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 740.1628636420 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.66D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.001501 -0.000354 -0.001775 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.052441360 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306509 0.000032835 -0.000015235 2 6 0.000145395 0.000278493 -0.000047388 3 6 0.000268665 -0.000585448 -0.000499388 4 6 -0.002049438 0.000243626 0.000680405 5 6 0.000232980 0.000244895 0.000214817 6 6 -0.000070787 0.000025723 -0.000254109 7 1 -0.000093738 0.000005121 0.000024860 8 1 0.000104055 0.000033409 0.000090652 9 1 0.000014833 -0.000252707 -0.000028161 10 1 -0.000029707 -0.000130508 -0.000065856 11 7 0.001319757 0.000642220 -0.001978343 12 1 0.000057373 -0.000120577 -0.000008040 13 6 0.000527206 -0.000344834 0.001926464 14 6 0.000310714 0.000474033 -0.000117578 15 6 -0.000398869 0.000012231 -0.000231194 16 6 0.000327253 -0.000288290 -0.000208809 17 6 0.000059256 0.000348523 0.000422346 18 6 -0.000543606 -0.000260738 -0.000266593 19 1 -0.000085422 -0.000092452 0.000047065 20 1 -0.000014087 -0.000022354 0.000048102 21 1 0.000024576 0.000020680 0.000002287 22 1 0.000045557 0.000042389 -0.000009698 23 1 -0.000486994 -0.000489651 -0.000280867 24 1 0.000185396 0.000546964 0.000323443 25 1 -0.000032066 -0.000132179 0.000272949 26 1 -0.000023121 -0.000223588 -0.000041363 27 1 -0.000072592 -0.000013620 -0.000031385 28 1 -0.000029097 0.000005804 0.000030618 ------------------------------------------------------------------- Cartesian Forces: Max 0.002049438 RMS 0.000473305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002407651 RMS 0.000335939 Search for a local minimum. Step number 7 out of a maximum of 165 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 7 DE= -1.15D-04 DEPred=-8.49D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.4270D+00 6.9187D-01 Trust test= 1.36D+00 RLast= 2.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00196 0.00456 0.00593 0.01122 0.01253 Eigenvalues --- 0.01647 0.01703 0.01877 0.02038 0.02087 Eigenvalues --- 0.02107 0.02144 0.02154 0.02168 0.02176 Eigenvalues --- 0.02262 0.02384 0.02961 0.03167 0.04159 Eigenvalues --- 0.04263 0.04909 0.05245 0.05703 0.05941 Eigenvalues --- 0.07388 0.07915 0.08060 0.09391 0.09420 Eigenvalues --- 0.09490 0.11853 0.12288 0.15956 0.15974 Eigenvalues --- 0.15999 0.16000 0.16003 0.16017 0.16143 Eigenvalues --- 0.18652 0.18984 0.21964 0.22002 0.22601 Eigenvalues --- 0.23325 0.23415 0.24198 0.27957 0.28082 Eigenvalues --- 0.28315 0.30035 0.31114 0.33365 0.33782 Eigenvalues --- 0.33799 0.33827 0.33855 0.34027 0.34039 Eigenvalues --- 0.34098 0.34525 0.35046 0.35130 0.35144 Eigenvalues --- 0.35275 0.35450 0.40560 0.41675 0.44341 Eigenvalues --- 0.45062 0.45385 0.45809 0.46085 0.46870 Eigenvalues --- 0.48284 0.51175 0.68825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.08453581D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.73200 -2.00000 0.95203 0.35144 -0.06122 RFO-DIIS coefs: 0.02576 Iteration 1 RMS(Cart)= 0.03466302 RMS(Int)= 0.00049636 Iteration 2 RMS(Cart)= 0.00104645 RMS(Int)= 0.00029946 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00029946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89893 0.00010 0.00074 0.00027 0.00101 2.89994 R2 2.89528 0.00004 0.00012 -0.00003 0.00009 2.89537 R3 2.07684 -0.00001 0.00009 -0.00005 0.00004 2.07688 R4 2.07299 0.00001 -0.00012 0.00009 -0.00003 2.07296 R5 2.85522 -0.00027 -0.00084 0.00016 -0.00068 2.85454 R6 2.08489 -0.00008 0.00014 -0.00004 0.00010 2.08499 R7 2.07545 0.00015 -0.00004 0.00018 0.00014 2.07558 R8 2.54510 -0.00065 -0.00053 -0.00010 -0.00063 2.54448 R9 2.05001 0.00032 0.00064 -0.00013 0.00051 2.05052 R10 2.87027 -0.00005 -0.00091 -0.00062 -0.00153 2.86874 R11 2.65095 0.00073 0.00175 0.00246 0.00421 2.65516 R12 2.90011 0.00005 0.00039 -0.00003 0.00038 2.90049 R13 2.08293 0.00023 0.00032 -0.00016 0.00016 2.08309 R14 2.07638 -0.00009 -0.00034 0.00005 -0.00028 2.07610 R15 2.07283 -0.00003 0.00000 0.00005 0.00005 2.07288 R16 2.07628 -0.00000 -0.00004 -0.00006 -0.00010 2.07618 R17 1.91090 0.00008 -0.00008 0.00124 0.00116 1.91205 R18 2.63672 0.00105 0.00231 0.00146 0.00377 2.64050 R19 2.65871 -0.00035 -0.00025 -0.00040 -0.00065 2.65806 R20 2.66345 -0.00046 -0.00060 -0.00047 -0.00107 2.66238 R21 2.63575 -0.00027 -0.00027 -0.00006 -0.00033 2.63542 R22 2.04587 0.00038 0.00052 0.00047 0.00099 2.04686 R23 2.63600 0.00033 0.00027 0.00020 0.00047 2.63648 R24 2.05474 -0.00001 -0.00001 -0.00005 -0.00007 2.05468 R25 2.64060 -0.00018 -0.00013 -0.00016 -0.00029 2.64031 R26 2.05217 0.00001 0.00003 0.00003 0.00006 2.05223 R27 2.62783 0.00034 0.00037 0.00034 0.00071 2.62854 R28 2.05441 0.00001 -0.00001 0.00000 -0.00001 2.05440 R29 2.05727 -0.00003 -0.00007 -0.00001 -0.00007 2.05719 A1 1.92271 0.00012 0.00232 -0.00042 0.00197 1.92468 A2 1.90936 0.00000 -0.00013 0.00013 -0.00000 1.90935 A3 1.92753 -0.00009 -0.00071 0.00024 -0.00050 1.92703 A4 1.90699 -0.00004 -0.00084 -0.00044 -0.00130 1.90569 A5 1.92939 0.00001 -0.00009 0.00045 0.00033 1.92972 A6 1.86689 0.00000 -0.00067 0.00005 -0.00060 1.86629 A7 1.96335 -0.00010 0.00112 0.00011 0.00132 1.96466 A8 1.90623 0.00014 0.00179 -0.00067 0.00112 1.90736 A9 1.92004 -0.00002 -0.00159 0.00078 -0.00084 1.91919 A10 1.92473 -0.00006 -0.00076 -0.00170 -0.00246 1.92227 A11 1.90695 0.00009 -0.00024 0.00152 0.00125 1.90821 A12 1.83845 -0.00004 -0.00048 -0.00005 -0.00053 1.83792 A13 2.15310 -0.00000 0.00118 0.00024 0.00151 2.15461 A14 2.03718 0.00029 0.00120 -0.00032 0.00085 2.03802 A15 2.09256 -0.00029 -0.00220 0.00010 -0.00213 2.09043 A16 2.13220 0.00035 0.00000 0.00010 0.00023 2.13243 A17 2.19502 -0.00058 -0.00281 0.00101 -0.00181 2.19321 A18 1.95580 0.00023 0.00263 -0.00096 0.00166 1.95746 A19 1.97545 -0.00021 -0.00301 -0.00058 -0.00348 1.97196 A20 1.89923 0.00004 0.00215 0.00014 0.00225 1.90148 A21 1.90201 0.00015 0.00140 -0.00047 0.00091 1.90292 A22 1.91444 0.00005 -0.00119 -0.00044 -0.00164 1.91280 A23 1.91882 -0.00000 0.00025 0.00134 0.00155 1.92037 A24 1.84954 -0.00001 0.00066 0.00004 0.00071 1.85025 A25 1.93871 -0.00016 -0.00176 -0.00002 -0.00167 1.93703 A26 1.93803 -0.00003 -0.00067 0.00008 -0.00062 1.93741 A27 1.90348 0.00012 0.00126 -0.00021 0.00103 1.90451 A28 1.91277 0.00014 0.00108 -0.00031 0.00073 1.91350 A29 1.90716 -0.00007 -0.00051 0.00034 -0.00019 1.90696 A30 1.86189 -0.00001 0.00069 0.00013 0.00083 1.86272 A31 1.98965 0.00117 0.00001 -0.00401 -0.00185 1.98780 A32 2.29247 -0.00241 -0.00929 -0.00636 -0.01355 2.27891 A33 1.98773 0.00117 -0.00072 -0.00271 -0.00127 1.98646 A34 2.15687 -0.00151 -0.00214 -0.00368 -0.00583 2.15105 A35 2.06131 0.00106 0.00148 0.00342 0.00489 2.06620 A36 2.06363 0.00044 0.00051 0.00018 0.00069 2.06432 A37 2.09777 -0.00005 0.00026 0.00025 0.00052 2.09828 A38 2.09495 -0.00036 -0.00133 -0.00045 -0.00177 2.09318 A39 2.08965 0.00042 0.00119 0.00023 0.00143 2.09108 A40 2.11678 -0.00017 -0.00067 -0.00052 -0.00119 2.11559 A41 2.07283 0.00011 0.00040 0.00030 0.00070 2.07353 A42 2.09353 0.00006 0.00026 0.00023 0.00048 2.09401 A43 2.07217 0.00012 0.00041 0.00043 0.00084 2.07302 A44 2.10587 -0.00005 -0.00007 -0.00008 -0.00015 2.10573 A45 2.10513 -0.00007 -0.00035 -0.00035 -0.00069 2.10443 A46 2.10461 -0.00010 -0.00001 -0.00034 -0.00035 2.10426 A47 2.09781 0.00001 -0.00022 -0.00004 -0.00026 2.09755 A48 2.08075 0.00009 0.00023 0.00037 0.00060 2.08134 A49 2.11124 -0.00025 -0.00050 -0.00001 -0.00051 2.11074 A50 2.08000 0.00009 -0.00024 0.00012 -0.00013 2.07988 A51 2.09192 0.00015 0.00074 -0.00011 0.00064 2.09256 D1 -0.81603 0.00005 0.01227 0.00162 0.01388 -0.80215 D2 1.32710 0.00001 0.01340 -0.00096 0.01244 1.33954 D3 -2.94629 0.00002 0.01294 -0.00096 0.01197 -2.93432 D4 1.28053 0.00008 0.01259 0.00091 0.01350 1.29404 D5 -2.85952 0.00003 0.01373 -0.00167 0.01206 -2.84745 D6 -0.84973 0.00005 0.01326 -0.00168 0.01159 -0.83813 D7 -2.95233 0.00003 0.01129 0.00119 0.01247 -2.93986 D8 -0.80919 -0.00002 0.01243 -0.00139 0.01103 -0.79816 D9 1.20060 -0.00001 0.01196 -0.00140 0.01056 1.21116 D10 1.05567 -0.00001 -0.00033 0.00112 0.00083 1.05650 D11 -3.09417 0.00004 -0.00063 0.00077 0.00016 -3.09400 D12 -1.04733 0.00009 0.00059 0.00085 0.00145 -1.04588 D13 -1.04233 -0.00006 -0.00107 0.00149 0.00043 -1.04190 D14 1.09102 -0.00001 -0.00138 0.00114 -0.00023 1.09079 D15 3.13786 0.00004 -0.00016 0.00122 0.00105 3.13891 D16 -3.09232 -0.00005 0.00030 0.00143 0.00175 -3.09057 D17 -0.95897 0.00001 -0.00000 0.00108 0.00109 -0.95788 D18 1.08787 0.00006 0.00122 0.00116 0.00237 1.09024 D19 0.31368 -0.00009 -0.00977 -0.00357 -0.01332 0.30036 D20 -2.79966 -0.00019 -0.02000 -0.00465 -0.02463 -2.82428 D21 -1.81903 -0.00016 -0.01235 -0.00155 -0.01391 -1.83294 D22 1.35082 -0.00025 -0.02258 -0.00264 -0.02521 1.32560 D23 2.45133 -0.00012 -0.01121 -0.00141 -0.01261 2.43872 D24 -0.66200 -0.00021 -0.02144 -0.00249 -0.02391 -0.68592 D25 -0.02057 -0.00005 -0.00648 0.00310 -0.00338 -0.02395 D26 -3.14076 0.00010 -0.00332 -0.00641 -0.00967 3.13276 D27 3.09191 0.00006 0.00409 0.00421 0.00829 3.10021 D28 -0.02828 0.00021 0.00725 -0.00530 0.00201 -0.02627 D29 0.24657 0.00013 0.01841 -0.00037 0.01805 0.26462 D30 -1.88656 0.00018 0.02042 0.00048 0.02087 -1.86569 D31 2.38733 0.00009 0.01771 0.00062 0.01832 2.40565 D32 -2.91376 -0.00001 0.01549 0.00798 0.02353 -2.89024 D33 1.23629 0.00003 0.01750 0.00882 0.02635 1.26264 D34 -0.77300 -0.00005 0.01478 0.00896 0.02380 -0.74920 D35 2.71310 -0.00017 -0.01522 -0.02614 -0.04153 2.67157 D36 -0.23991 0.00010 -0.01483 0.06574 0.05106 -0.18885 D37 -0.40894 -0.00004 -0.01227 -0.03483 -0.04726 -0.45620 D38 2.92123 0.00024 -0.01188 0.05705 0.04533 2.96656 D39 -0.75856 0.00000 -0.01390 -0.00181 -0.01572 -0.77429 D40 -2.90651 0.00004 -0.01261 -0.00169 -0.01432 -2.92083 D41 1.34227 0.00001 -0.01376 -0.00186 -0.01562 1.32664 D42 1.36606 -0.00005 -0.01406 -0.00235 -0.01640 1.34966 D43 -0.78189 -0.00001 -0.01277 -0.00223 -0.01499 -0.79688 D44 -2.81630 -0.00004 -0.01392 -0.00240 -0.01630 -2.83260 D45 -2.88996 -0.00004 -0.01381 -0.00178 -0.01560 -2.90556 D46 1.24527 0.00000 -0.01252 -0.00166 -0.01419 1.23108 D47 -0.78914 -0.00003 -0.01367 -0.00183 -0.01550 -0.80464 D48 -0.48085 -0.00018 -0.01698 -0.07218 -0.08923 -0.57008 D49 2.71810 -0.00022 -0.01377 -0.07047 -0.08432 2.63378 D50 2.84916 0.00009 -0.01644 0.01973 0.00336 2.85252 D51 -0.23508 0.00005 -0.01323 0.02144 0.00827 -0.22681 D52 -3.10030 0.00004 0.00477 0.00119 0.00595 -3.09435 D53 -0.00228 0.00023 0.00896 0.00190 0.01086 0.00859 D54 -0.01613 0.00010 0.00159 -0.00042 0.00117 -0.01496 D55 3.08189 0.00030 0.00578 0.00029 0.00609 3.08798 D56 3.09648 -0.00015 -0.00549 -0.00272 -0.00823 3.08825 D57 -0.05055 -0.00012 -0.00499 -0.00237 -0.00737 -0.05792 D58 0.00912 -0.00012 -0.00237 -0.00097 -0.00334 0.00578 D59 -3.13791 -0.00009 -0.00187 -0.00061 -0.00248 -3.14039 D60 0.00741 -0.00002 0.00044 0.00127 0.00171 0.00912 D61 3.13895 -0.00000 -0.00086 0.00157 0.00071 3.13966 D62 -3.09074 -0.00020 -0.00371 0.00058 -0.00312 -3.09386 D63 0.04080 -0.00018 -0.00501 0.00088 -0.00412 0.03667 D64 0.00866 -0.00005 -0.00172 -0.00072 -0.00244 0.00622 D65 -3.13719 -0.00001 -0.00101 -0.00031 -0.00132 -3.13850 D66 -3.12276 -0.00006 -0.00040 -0.00102 -0.00142 -3.12418 D67 0.01458 -0.00002 0.00031 -0.00061 -0.00030 0.01428 D68 -0.01575 0.00003 0.00094 -0.00068 0.00026 -0.01549 D69 3.13315 0.00006 0.00128 0.00049 0.00177 3.13492 D70 3.13009 -0.00001 0.00023 -0.00109 -0.00086 3.12923 D71 -0.00419 0.00002 0.00058 0.00007 0.00065 -0.00354 D72 0.00690 0.00006 0.00112 0.00153 0.00265 0.00954 D73 -3.12922 0.00003 0.00062 0.00117 0.00179 -3.12744 D74 3.14125 0.00002 0.00077 0.00038 0.00115 -3.14079 D75 0.00513 -0.00001 0.00027 0.00002 0.00029 0.00542 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.139398 0.001800 NO RMS Displacement 0.034855 0.001200 NO Predicted change in Energy=-2.455750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070413 -0.273983 -0.037271 2 6 0 -0.096385 0.150770 1.427893 3 6 0 1.225530 0.419859 2.107535 4 6 0 2.375250 0.628202 1.438399 5 6 0 2.448758 0.580152 -0.077132 6 6 0 1.069126 0.646386 -0.746510 7 1 0 1.161191 0.383475 -1.807468 8 1 0 0.696769 1.679308 -0.707876 9 1 0 2.963168 -0.346111 -0.381326 10 1 0 3.079053 1.407232 -0.431590 11 7 0 3.626127 0.891880 2.021445 12 1 0 4.412093 0.603921 1.453018 13 6 0 3.966953 1.199664 3.341114 14 6 0 3.129427 1.929811 4.203620 15 6 0 3.556498 2.250093 5.492012 16 6 0 4.817222 1.868287 5.951664 17 6 0 5.659990 1.158829 5.092267 18 6 0 5.241641 0.823637 3.808753 19 1 0 5.902171 0.259186 3.152866 20 1 0 6.649580 0.855366 5.424681 21 1 0 5.139334 2.120120 6.957750 22 1 0 2.891141 2.816881 6.138732 23 1 0 2.164066 2.275665 3.854785 24 1 0 1.225057 0.425160 3.192612 25 1 0 -0.737960 1.047061 1.476650 26 1 0 -0.639689 -0.625262 1.983746 27 1 0 0.440501 -1.308044 -0.077677 28 1 0 -0.898208 -0.261017 -0.551989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534582 0.000000 3 C 2.532963 1.510556 0.000000 4 C 2.881633 2.517346 1.346479 0.000000 5 C 2.527382 2.987846 2.508934 1.518073 0.000000 6 C 1.532163 2.516363 2.867290 2.545608 1.534874 7 H 2.180744 3.478968 3.915701 3.474117 2.165774 8 H 2.158096 2.743544 3.129272 2.920380 2.162279 9 H 2.914036 3.589015 3.130579 2.146238 1.102323 10 H 3.468989 3.888417 3.295088 2.144548 1.098623 11 N 4.270907 3.841698 2.448077 1.405049 2.426395 12 H 4.673527 4.531264 3.258290 2.037040 2.489299 13 C 5.363594 4.612083 3.105675 2.545665 3.791189 14 C 5.674454 4.612538 3.209105 3.147922 4.539793 15 C 7.006905 5.853869 4.498651 4.523014 5.918712 16 C 7.936552 6.896223 5.456695 5.279261 6.604187 17 C 7.720653 6.897802 5.396216 4.941845 6.113065 18 C 6.537451 5.883517 4.380221 3.724644 4.791615 19 H 6.668631 6.242592 4.794737 3.938876 4.739405 20 H 8.625183 7.872663 6.372868 5.849098 6.927669 21 H 8.964151 7.865774 6.460134 6.350528 7.687669 22 H 7.460090 6.182674 4.976999 5.210526 6.620847 23 H 5.102174 3.938861 2.716202 2.932175 4.291361 24 H 3.500593 2.221651 1.085090 2.107470 3.494666 25 H 2.165775 1.103329 2.155619 3.141493 3.575949 26 H 2.170749 1.098351 2.141644 3.310352 3.903683 27 H 1.099037 2.164053 2.894316 3.129023 2.756516 28 H 1.096964 2.175413 3.470867 3.932923 3.483567 6 7 8 9 10 6 C 0.000000 7 H 1.096919 0.000000 8 H 1.098668 1.761810 0.000000 9 H 2.169287 2.411078 3.057045 0.000000 10 H 2.172066 2.572803 2.413636 1.757887 0.000000 11 N 3.776254 4.582026 4.080487 2.783064 2.565590 12 H 4.001894 4.609526 4.430525 2.523245 2.444187 13 C 5.041050 5.919997 5.226709 4.153741 3.881332 14 C 5.513239 6.511397 5.486654 5.121445 4.664847 15 C 6.904930 7.905958 6.851458 6.448909 6.002285 16 C 7.772181 8.704905 7.833475 6.960448 6.631721 17 C 7.445130 8.273253 7.651544 6.284737 6.102125 18 C 6.179945 6.955987 6.464362 4.910857 4.795610 19 H 6.222008 6.862744 6.634628 4.636231 4.704925 20 H 8.322785 9.091154 8.586216 6.981612 6.881070 21 H 8.837087 9.781135 8.870881 8.042390 7.704239 22 H 7.445626 8.488597 7.279106 7.247128 6.722465 23 H 5.002535 6.053697 4.829749 5.045484 4.468152 24 H 3.948410 5.000662 4.131076 4.048324 4.187673 25 H 2.892843 3.851306 2.688929 4.369365 4.282603 26 H 3.462865 4.316715 3.787082 4.318804 4.877901 27 H 2.159237 2.524443 3.063838 2.716867 3.802622 28 H 2.175229 2.496542 2.516568 3.866082 4.314645 11 12 13 14 15 11 N 0.000000 12 H 1.011816 0.000000 13 C 1.397290 2.029276 0.000000 14 C 2.466962 3.311952 1.406586 0.000000 15 C 3.727524 4.444704 2.428629 1.394606 0.000000 16 C 4.221221 4.690476 2.825772 2.430657 1.395163 17 C 3.692941 3.887069 2.436099 2.790673 2.403191 18 C 2.410190 2.507172 1.408869 2.416814 2.776301 19 H 2.619311 2.286626 2.159862 3.403408 3.864906 20 H 4.552431 4.565488 3.414130 3.877745 3.393664 21 H 5.307116 5.755850 3.911748 3.414846 2.161168 22 H 4.604116 5.400592 3.405794 2.142039 1.087288 23 H 2.722796 3.690099 2.161490 1.083154 2.149427 24 H 2.711936 3.635291 2.853051 2.629208 3.748764 25 H 4.400698 5.169137 5.063173 4.813761 6.001066 26 H 4.527728 5.226190 5.137504 5.065814 6.179286 27 H 4.403883 4.666067 5.514761 6.003626 7.306929 28 H 5.331167 5.741730 6.399971 6.605860 7.917072 16 17 18 19 20 16 C 0.000000 17 C 1.397194 0.000000 18 C 2.421465 1.390964 0.000000 19 H 3.405818 2.151578 1.088620 0.000000 20 H 2.158995 1.087142 2.143484 2.464791 0.000000 21 H 1.085995 2.162218 3.406981 4.303736 2.496147 22 H 2.155136 3.392749 3.863505 4.952121 4.299218 23 H 3.406185 3.873005 3.403230 4.304917 4.960006 24 H 4.753801 4.880122 4.083058 4.680227 5.881552 25 H 7.180544 7.349759 6.422169 6.893605 8.378512 26 H 7.193054 7.247885 6.326136 6.704104 8.195470 27 H 8.099241 7.749635 6.534473 6.536241 8.573736 28 H 8.916141 8.768327 7.608567 7.761554 9.692059 21 22 23 24 25 21 H 0.000000 22 H 2.492115 0.000000 23 H 4.301721 2.457227 0.000000 24 H 5.689526 4.144367 2.178205 0.000000 25 H 8.107805 6.167467 3.948006 2.680434 0.000000 26 H 8.104007 6.448179 4.447157 2.458052 1.750277 27 H 9.128448 7.852667 5.592665 3.783426 3.057977 28 H 9.925618 8.282413 5.935649 4.359029 2.419116 26 27 28 26 H 0.000000 27 H 2.425380 0.000000 28 H 2.574774 1.764478 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.844354 0.447164 -0.464424 2 6 0 2.739746 1.512003 -0.434395 3 6 0 1.356213 0.910149 -0.360979 4 6 0 1.119418 -0.363524 0.006021 5 6 0 2.240355 -1.326496 0.353484 6 6 0 3.580912 -0.621372 0.601574 7 1 0 4.388966 -1.362865 0.623158 8 1 0 3.562197 -0.145196 1.591512 9 1 0 2.352288 -2.055902 -0.465390 10 1 0 1.951319 -1.907855 1.239742 11 7 0 -0.145852 -0.967218 0.099861 12 1 0 -0.132647 -1.969795 -0.035914 13 6 0 -1.425457 -0.408058 0.051157 14 6 0 -1.724311 0.877411 0.537717 15 6 0 -3.035448 1.351748 0.508597 16 6 0 -4.077008 0.567990 0.011251 17 6 0 -3.788080 -0.716603 -0.456180 18 6 0 -2.482866 -1.197245 -0.442789 19 1 0 -2.268129 -2.194885 -0.821859 20 1 0 -4.583202 -1.349193 -0.842820 21 1 0 -5.094256 0.947662 -0.009736 22 1 0 -3.240731 2.348138 0.892344 23 1 0 -0.940395 1.487624 0.969384 24 1 0 0.527861 1.553880 -0.638227 25 1 0 2.906712 2.186132 0.422930 26 1 0 2.811248 2.151654 -1.324401 27 1 0 3.866047 -0.028441 -1.454985 28 1 0 4.826720 0.910566 -0.310976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3100847 0.3794877 0.3419531 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 740.4676141297 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000488 -0.000284 -0.001183 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.052565928 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282588 0.000011069 0.000079028 2 6 0.000099997 0.000411028 -0.000214823 3 6 0.000449653 -0.000321880 -0.000382631 4 6 -0.001492599 0.000241127 0.000969654 5 6 0.000044780 0.000155657 -0.000092963 6 6 0.000065887 -0.000018049 -0.000165193 7 1 -0.000079711 0.000016145 0.000038877 8 1 0.000095068 0.000065588 0.000043072 9 1 0.000107597 -0.000171110 0.000020484 10 1 -0.000074188 -0.000083737 -0.000009947 11 7 0.001021954 0.000328265 -0.001514997 12 1 -0.000168056 -0.000007100 0.000028787 13 6 0.000635350 -0.000534278 0.001388651 14 6 -0.000009544 0.000434326 0.000042232 15 6 -0.000429175 0.000008707 -0.000337046 16 6 0.000396869 -0.000368872 -0.000198312 17 6 0.000015424 0.000373438 0.000517212 18 6 -0.000570653 -0.000113316 -0.000557592 19 1 -0.000038334 -0.000054862 0.000065958 20 1 -0.000019685 -0.000034438 0.000023988 21 1 0.000001681 0.000052349 -0.000000898 22 1 0.000066140 0.000038304 0.000018310 23 1 -0.000296697 -0.000370573 -0.000234615 24 1 0.000039580 0.000350492 0.000259996 25 1 -0.000037737 -0.000165121 0.000162021 26 1 0.000008760 -0.000216108 0.000012280 27 1 -0.000072858 -0.000025432 -0.000009502 28 1 -0.000042091 -0.000001618 0.000047967 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514997 RMS 0.000388984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001839237 RMS 0.000257429 Search for a local minimum. Step number 8 out of a maximum of 165 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 5 6 7 8 DE= -1.25D-04 DEPred=-2.46D-05 R= 5.07D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.4270D+00 5.4866D-01 Trust test= 5.07D+00 RLast= 1.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00364 0.00586 0.01137 0.01191 Eigenvalues --- 0.01657 0.01700 0.01862 0.02037 0.02071 Eigenvalues --- 0.02101 0.02145 0.02149 0.02165 0.02175 Eigenvalues --- 0.02215 0.02340 0.02963 0.03131 0.04171 Eigenvalues --- 0.04264 0.04906 0.05247 0.05711 0.05943 Eigenvalues --- 0.07394 0.07943 0.08045 0.09311 0.09433 Eigenvalues --- 0.09459 0.11815 0.12304 0.15831 0.15991 Eigenvalues --- 0.15997 0.16000 0.16000 0.16088 0.16107 Eigenvalues --- 0.18726 0.18999 0.21975 0.22001 0.22868 Eigenvalues --- 0.23133 0.23417 0.24172 0.27939 0.28072 Eigenvalues --- 0.28396 0.30081 0.31072 0.33363 0.33764 Eigenvalues --- 0.33792 0.33810 0.33840 0.34027 0.34038 Eigenvalues --- 0.34069 0.34302 0.35046 0.35130 0.35144 Eigenvalues --- 0.35275 0.35446 0.38614 0.41476 0.41930 Eigenvalues --- 0.45181 0.45284 0.45463 0.46011 0.46751 Eigenvalues --- 0.47156 0.50452 0.59777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-1.13727507D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.27934 -0.81347 -1.85167 1.45512 0.10980 RFO-DIIS coefs: -0.13339 -0.04572 Iteration 1 RMS(Cart)= 0.04234941 RMS(Int)= 0.00076989 Iteration 2 RMS(Cart)= 0.00185914 RMS(Int)= 0.00043902 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00043902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89994 -0.00002 0.00079 -0.00029 0.00051 2.90045 R2 2.89537 0.00003 -0.00006 -0.00005 -0.00010 2.89527 R3 2.07688 -0.00000 0.00000 0.00005 0.00005 2.07693 R4 2.07296 0.00001 0.00003 0.00004 0.00006 2.07303 R5 2.85454 -0.00016 -0.00061 -0.00024 -0.00080 2.85374 R6 2.08499 -0.00011 -0.00020 -0.00013 -0.00032 2.08467 R7 2.07558 0.00015 0.00051 0.00022 0.00073 2.07631 R8 2.54448 -0.00065 -0.00157 -0.00007 -0.00163 2.54285 R9 2.05052 0.00026 0.00112 -0.00043 0.00069 2.05121 R10 2.86874 0.00009 -0.00108 0.00016 -0.00094 2.86781 R11 2.65516 0.00018 0.00470 0.00008 0.00478 2.65994 R12 2.90049 -0.00013 -0.00027 -0.00043 -0.00075 2.89974 R13 2.08309 0.00019 0.00067 -0.00008 0.00060 2.08369 R14 2.07610 -0.00010 -0.00075 0.00023 -0.00052 2.07558 R15 2.07288 -0.00005 -0.00022 0.00008 -0.00014 2.07274 R16 2.07618 0.00003 0.00005 0.00002 0.00007 2.07625 R17 1.91205 -0.00014 0.00074 -0.00003 0.00071 1.91276 R18 2.64050 0.00050 0.00494 -0.00011 0.00484 2.64533 R19 2.65806 -0.00014 -0.00031 0.00006 -0.00024 2.65782 R20 2.66238 -0.00056 -0.00177 -0.00115 -0.00293 2.65945 R21 2.63542 -0.00033 -0.00071 -0.00054 -0.00124 2.63418 R22 2.04686 0.00022 0.00095 -0.00002 0.00094 2.04780 R23 2.63648 0.00035 0.00069 0.00068 0.00137 2.63785 R24 2.05468 -0.00001 -0.00010 0.00000 -0.00010 2.05458 R25 2.64031 -0.00024 -0.00062 -0.00055 -0.00118 2.63914 R26 2.05223 0.00001 0.00005 0.00005 0.00011 2.05234 R27 2.62854 0.00037 0.00107 0.00077 0.00183 2.63037 R28 2.05440 -0.00000 -0.00002 -0.00002 -0.00004 2.05436 R29 2.05719 -0.00003 -0.00007 -0.00010 -0.00018 2.05702 A1 1.92468 0.00009 0.00281 -0.00006 0.00252 1.92721 A2 1.90935 -0.00000 -0.00029 0.00023 -0.00003 1.90933 A3 1.92703 -0.00010 -0.00143 -0.00016 -0.00148 1.92555 A4 1.90569 -0.00001 -0.00076 -0.00028 -0.00096 1.90473 A5 1.92972 0.00002 0.00031 0.00052 0.00088 1.93060 A6 1.86629 -0.00000 -0.00076 -0.00027 -0.00107 1.86522 A7 1.96466 -0.00002 0.00198 -0.00011 0.00167 1.96634 A8 1.90736 0.00007 0.00165 0.00092 0.00260 1.90996 A9 1.91919 -0.00003 -0.00198 -0.00063 -0.00251 1.91668 A10 1.92227 0.00001 -0.00077 -0.00002 -0.00070 1.92156 A11 1.90821 -0.00001 -0.00028 -0.00026 -0.00048 1.90773 A12 1.83792 -0.00002 -0.00084 0.00010 -0.00077 1.83715 A13 2.15461 -0.00010 0.00097 -0.00010 0.00059 2.15520 A14 2.03802 0.00016 0.00130 -0.00121 0.00011 2.03814 A15 2.09043 -0.00006 -0.00194 0.00130 -0.00061 2.08982 A16 2.13243 0.00029 0.00090 0.00011 0.00075 2.13318 A17 2.19321 -0.00022 -0.00078 0.00224 0.00159 2.19480 A18 1.95746 -0.00007 -0.00007 -0.00237 -0.00231 1.95515 A19 1.97196 -0.00011 -0.00306 -0.00005 -0.00344 1.96852 A20 1.90148 -0.00004 0.00185 -0.00068 0.00125 1.90273 A21 1.90292 0.00009 0.00083 -0.00065 0.00029 1.90320 A22 1.91280 0.00010 -0.00023 0.00041 0.00025 1.91305 A23 1.92037 -0.00002 0.00017 0.00095 0.00124 1.92161 A24 1.85025 -0.00001 0.00073 -0.00000 0.00067 1.85092 A25 1.93703 -0.00017 -0.00220 -0.00005 -0.00251 1.93452 A26 1.93741 0.00001 -0.00076 0.00019 -0.00049 1.93692 A27 1.90451 0.00012 0.00152 0.00018 0.00177 1.90628 A28 1.91350 0.00012 0.00135 0.00024 0.00170 1.91519 A29 1.90696 -0.00005 -0.00083 -0.00033 -0.00113 1.90584 A30 1.86272 -0.00002 0.00106 -0.00023 0.00079 1.86351 A31 1.98780 0.00081 -0.00410 0.00057 -0.00662 1.98118 A32 2.27891 -0.00184 -0.01896 -0.00128 -0.02321 2.25570 A33 1.98646 0.00094 -0.00144 0.00056 -0.00407 1.98239 A34 2.15105 -0.00127 -0.00821 -0.00175 -0.00998 2.14107 A35 2.06620 0.00081 0.00645 0.00071 0.00713 2.07332 A36 2.06432 0.00046 0.00134 0.00104 0.00236 2.06668 A37 2.09828 -0.00012 0.00032 -0.00050 -0.00018 2.09810 A38 2.09318 -0.00026 -0.00243 -0.00045 -0.00291 2.09026 A39 2.09108 0.00039 0.00236 0.00097 0.00330 2.09438 A40 2.11559 -0.00014 -0.00153 -0.00019 -0.00171 2.11388 A41 2.07353 0.00013 0.00111 0.00058 0.00168 2.07521 A42 2.09401 0.00001 0.00040 -0.00038 0.00001 2.09402 A43 2.07302 0.00012 0.00126 0.00034 0.00160 2.07462 A44 2.10573 -0.00008 -0.00038 -0.00051 -0.00089 2.10484 A45 2.10443 -0.00004 -0.00088 0.00016 -0.00071 2.10372 A46 2.10426 -0.00007 -0.00037 -0.00020 -0.00058 2.10369 A47 2.09755 0.00003 -0.00036 0.00024 -0.00011 2.09744 A48 2.08134 0.00005 0.00071 -0.00005 0.00066 2.08201 A49 2.11074 -0.00026 -0.00098 -0.00051 -0.00149 2.10925 A50 2.07988 0.00015 0.00027 0.00067 0.00094 2.08082 A51 2.09256 0.00011 0.00071 -0.00015 0.00055 2.09311 D1 -0.80215 -0.00002 0.01512 -0.00048 0.01465 -0.78750 D2 1.33954 0.00002 0.01670 0.00009 0.01677 1.35632 D3 -2.93432 0.00002 0.01552 0.00038 0.01591 -2.91841 D4 1.29404 0.00002 0.01575 -0.00071 0.01502 1.30906 D5 -2.84745 0.00006 0.01734 -0.00014 0.01715 -2.83031 D6 -0.83813 0.00006 0.01615 0.00015 0.01628 -0.82185 D7 -2.93986 -0.00004 0.01381 -0.00099 0.01283 -2.92703 D8 -0.79816 0.00000 0.01539 -0.00043 0.01495 -0.78321 D9 1.21116 0.00000 0.01421 -0.00014 0.01409 1.22525 D10 1.05650 -0.00000 0.00038 0.00047 0.00075 1.05725 D11 -3.09400 0.00004 0.00003 0.00086 0.00083 -3.09317 D12 -1.04588 0.00009 0.00181 0.00080 0.00258 -1.04330 D13 -1.04190 -0.00005 -0.00053 0.00040 -0.00017 -1.04207 D14 1.09079 -0.00001 -0.00088 0.00079 -0.00009 1.09070 D15 3.13891 0.00004 0.00090 0.00072 0.00166 3.14057 D16 -3.09057 -0.00005 0.00068 0.00059 0.00119 -3.08937 D17 -0.95788 -0.00001 0.00033 0.00098 0.00127 -0.95661 D18 1.09024 0.00004 0.00211 0.00091 0.00302 1.09326 D19 0.30036 -0.00004 -0.01515 -0.00039 -0.01560 0.28476 D20 -2.82428 -0.00010 -0.02583 0.00030 -0.02562 -2.84991 D21 -1.83294 -0.00012 -0.01814 -0.00149 -0.01961 -1.85256 D22 1.32560 -0.00017 -0.02882 -0.00080 -0.02964 1.29597 D23 2.43872 -0.00009 -0.01654 -0.00145 -0.01802 2.42071 D24 -0.68592 -0.00015 -0.02721 -0.00076 -0.02804 -0.71396 D25 -0.02395 -0.00002 -0.00258 0.00134 -0.00126 -0.02521 D26 3.13276 0.00010 -0.00802 0.00315 -0.00493 3.12783 D27 3.10021 0.00003 0.00852 0.00060 0.00905 3.10926 D28 -0.02627 0.00016 0.00308 0.00241 0.00539 -0.02088 D29 0.26462 0.00009 0.01876 -0.00130 0.01743 0.28205 D30 -1.86569 0.00007 0.01977 -0.00131 0.01852 -1.84718 D31 2.40565 0.00005 0.01750 -0.00058 0.01689 2.42254 D32 -2.89024 -0.00002 0.02361 -0.00285 0.02067 -2.86957 D33 1.26264 -0.00005 0.02462 -0.00287 0.02176 1.28440 D34 -0.74920 -0.00006 0.02235 -0.00214 0.02013 -0.72908 D35 2.67157 -0.00006 -0.04945 -0.00275 -0.05183 2.61974 D36 -0.18885 0.00009 0.07557 -0.00221 0.07297 -0.11588 D37 -0.45620 0.00006 -0.05448 -0.00111 -0.05520 -0.51140 D38 2.96656 0.00020 0.07054 -0.00057 0.06960 3.03616 D39 -0.77429 0.00002 -0.01620 0.00047 -0.01569 -0.78997 D40 -2.92083 0.00004 -0.01468 0.00011 -0.01454 -2.93536 D41 1.32664 0.00003 -0.01624 0.00045 -0.01580 1.31084 D42 1.34966 -0.00003 -0.01611 -0.00013 -0.01624 1.33342 D43 -0.79688 -0.00001 -0.01459 -0.00049 -0.01509 -0.81197 D44 -2.83260 -0.00003 -0.01615 -0.00015 -0.01636 -2.84895 D45 -2.90556 -0.00000 -0.01527 0.00066 -0.01457 -2.92013 D46 1.23108 0.00002 -0.01375 0.00030 -0.01342 1.21766 D47 -0.80464 0.00000 -0.01531 0.00063 -0.01468 -0.81932 D48 -0.57008 -0.00003 -0.11056 -0.00128 -0.11172 -0.68180 D49 2.63378 -0.00005 -0.10185 -0.00131 -0.10306 2.53072 D50 2.85252 0.00013 0.01431 -0.00073 0.01348 2.86599 D51 -0.22681 0.00011 0.02303 -0.00077 0.02214 -0.20467 D52 -3.09435 0.00003 0.01026 -0.00065 0.00957 -3.08478 D53 0.00859 0.00017 0.01625 0.00017 0.01636 0.02494 D54 -0.01496 0.00006 0.00172 -0.00062 0.00110 -0.01386 D55 3.08798 0.00020 0.00771 0.00019 0.00789 3.09586 D56 3.08825 -0.00012 -0.01221 0.00016 -0.01212 3.07612 D57 -0.05792 -0.00010 -0.01213 0.00064 -0.01155 -0.06948 D58 0.00578 -0.00007 -0.00361 0.00023 -0.00337 0.00241 D59 -3.14039 -0.00005 -0.00353 0.00071 -0.00280 3.13999 D60 0.00912 -0.00002 0.00143 0.00034 0.00177 0.01089 D61 3.13966 -0.00001 -0.00102 0.00099 -0.00002 3.13963 D62 -3.09386 -0.00014 -0.00440 -0.00045 -0.00490 -3.09876 D63 0.03667 -0.00013 -0.00686 0.00021 -0.00669 0.02998 D64 0.00622 -0.00002 -0.00274 0.00035 -0.00240 0.00383 D65 -3.13850 -0.00002 -0.00277 -0.00022 -0.00299 -3.14149 D66 -3.12418 -0.00003 -0.00026 -0.00032 -0.00060 -3.12478 D67 0.01428 -0.00002 -0.00029 -0.00089 -0.00119 0.01309 D68 -0.01549 0.00001 0.00086 -0.00074 0.00012 -0.01537 D69 3.13492 0.00004 0.00309 -0.00047 0.00262 3.13754 D70 3.12923 0.00001 0.00088 -0.00017 0.00071 3.12995 D71 -0.00354 0.00003 0.00312 0.00010 0.00321 -0.00033 D72 0.00954 0.00003 0.00234 0.00046 0.00278 0.01233 D73 -3.12744 0.00002 0.00226 -0.00002 0.00221 -3.12523 D74 -3.14079 0.00001 0.00012 0.00019 0.00030 -3.14048 D75 0.00542 -0.00001 0.00004 -0.00030 -0.00027 0.00515 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.178464 0.001800 NO RMS Displacement 0.042982 0.001200 NO Predicted change in Energy=-5.295015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083640 -0.292885 -0.017627 2 6 0 -0.071138 0.127653 1.450351 3 6 0 1.251785 0.437354 2.109486 4 6 0 2.387674 0.663329 1.424377 5 6 0 2.446225 0.594604 -0.090513 6 6 0 1.057609 0.642215 -0.741740 7 1 0 1.137465 0.379992 -1.803780 8 1 0 0.672720 1.670330 -0.697109 9 1 0 2.963070 -0.332724 -0.388420 10 1 0 3.066394 1.421012 -0.463083 11 7 0 3.640497 0.970767 1.987579 12 1 0 4.422947 0.648027 1.432474 13 6 0 3.971075 1.232850 3.322349 14 6 0 3.142835 1.982871 4.176520 15 6 0 3.553471 2.270378 5.477216 16 6 0 4.790876 1.836240 5.955605 17 6 0 5.624131 1.106261 5.105178 18 6 0 5.219121 0.801293 3.808860 19 1 0 5.870043 0.218665 3.159449 20 1 0 6.593951 0.760927 5.454506 21 1 0 5.102340 2.064941 6.970591 22 1 0 2.897174 2.853375 6.118674 23 1 0 2.196045 2.362560 3.810843 24 1 0 1.262373 0.467426 3.194473 25 1 0 -0.739872 1.002776 1.512883 26 1 0 -0.580513 -0.666399 2.013590 27 1 0 0.469482 -1.320949 -0.064059 28 1 0 -0.892601 -0.296359 -0.517971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534851 0.000000 3 C 2.534249 1.510132 0.000000 4 C 2.881370 2.516621 1.345617 0.000000 5 C 2.524828 2.988214 2.508269 1.517578 0.000000 6 C 1.532112 2.518751 2.865164 2.541964 1.534476 7 H 2.180288 3.480484 3.915356 3.473370 2.166609 8 H 2.159381 2.746773 3.119699 2.907889 2.161126 9 H 2.903478 3.577631 3.124268 2.146959 1.102639 10 H 3.468818 3.895911 3.298258 2.144120 1.098349 11 N 4.274213 3.843916 2.450580 1.407580 2.426160 12 H 4.670941 4.524148 3.249462 2.035347 2.495952 13 C 5.347471 4.589697 3.081946 2.536496 3.792117 14 C 5.668210 4.604721 3.199582 3.144161 4.540938 15 C 6.985939 5.826209 4.472062 4.513003 5.918938 16 C 7.897515 6.845127 5.410608 5.261476 6.602621 17 C 7.674489 6.837509 5.342193 4.921295 6.111963 18 C 6.497106 5.831226 4.331291 3.704306 4.789236 19 H 6.621023 6.182793 4.741156 3.916005 4.735622 20 H 8.569649 7.801135 6.311307 5.826168 6.926653 21 H 8.920867 7.809674 6.411408 6.332015 7.686093 22 H 7.447759 6.167145 4.961658 5.205029 6.622644 23 H 5.115742 3.963187 2.737272 2.935869 4.290552 24 H 3.505006 2.221634 1.085455 2.106638 3.494112 25 H 2.167803 1.103157 2.154607 3.147158 3.590083 26 H 2.169436 1.098735 2.141210 3.305372 3.895962 27 H 1.099065 2.164291 2.903089 3.135644 2.752736 28 H 1.096998 2.174598 3.469907 3.931148 3.481996 6 7 8 9 10 6 C 0.000000 7 H 1.096845 0.000000 8 H 1.098705 1.762295 0.000000 9 H 2.169360 2.417445 3.058303 0.000000 10 H 2.172416 2.569428 2.417975 1.758363 0.000000 11 N 3.772060 4.581330 4.062590 2.793451 2.556963 12 H 4.006587 4.619478 4.432204 2.531555 2.455785 13 C 5.035270 5.918945 5.217909 4.151735 3.896582 14 C 5.507704 6.508050 5.472788 5.121813 4.674125 15 C 6.896061 7.900858 6.839669 6.444408 6.020451 16 C 7.759988 8.699203 7.825940 6.949240 6.659266 17 C 7.433365 8.269906 7.648607 6.271487 6.135685 18 C 6.168585 6.952635 6.459779 4.898257 4.823669 19 H 6.209524 6.859808 6.632687 4.619729 4.735908 20 H 8.310152 9.088512 8.586638 6.965569 6.920782 21 H 8.824060 9.774910 8.864021 8.029963 7.734289 22 H 7.438986 8.484072 7.266546 7.245540 6.737940 23 H 4.998163 6.047740 4.808464 5.048434 4.462115 24 H 3.945409 5.000578 4.115711 4.045952 4.188262 25 H 2.905902 3.861672 2.706494 4.371532 4.308947 26 H 3.462334 4.314939 3.791937 4.293945 4.877615 27 H 2.158508 2.523099 3.064279 2.701810 3.797568 28 H 2.175848 2.496383 2.519958 3.858018 4.315788 11 12 13 14 15 11 N 0.000000 12 H 1.012191 0.000000 13 C 1.399850 2.029245 0.000000 14 C 2.462414 3.309121 1.406457 0.000000 15 C 3.724800 4.443867 2.427820 1.393949 0.000000 16 C 4.221096 4.691049 2.823153 2.429545 1.395888 17 C 3.697646 3.891218 2.434564 2.790642 2.404416 18 C 2.416162 2.510895 1.407321 2.417077 2.777771 19 H 2.628652 2.293661 2.158978 3.403604 3.866274 20 H 4.559222 4.571951 3.412958 3.877705 3.394625 21 H 5.307034 5.756731 3.909195 3.413682 2.161334 22 H 4.600293 5.399261 3.405701 2.142450 1.087235 23 H 2.710687 3.681760 2.160001 1.083649 2.151257 24 H 2.713931 3.623050 2.817675 2.607130 3.702794 25 H 4.406131 5.175617 5.051744 4.809466 5.979594 26 H 4.527463 5.205769 5.102641 5.055712 6.140944 27 H 4.417751 4.663300 5.500073 6.003712 7.287959 28 H 5.332201 5.740310 6.382936 6.596808 7.892906 16 17 18 19 20 16 C 0.000000 17 C 1.396571 0.000000 18 C 2.421368 1.391934 0.000000 19 H 3.405824 2.152710 1.088526 0.000000 20 H 2.158351 1.087122 2.144746 2.466855 0.000000 21 H 1.086052 2.161272 3.406902 4.303824 2.494769 22 H 2.155752 3.393506 3.864935 4.953450 4.299491 23 H 3.407370 3.873677 3.402433 4.303355 4.960689 24 H 4.684852 4.804565 4.018058 4.614513 5.798242 25 H 7.142942 7.308613 6.389186 6.856893 8.329456 26 H 7.117198 7.155267 6.246028 6.611052 8.083940 27 H 8.054729 7.693034 6.485560 6.475143 8.502816 28 H 8.874518 8.720949 7.568319 7.715052 9.635185 21 22 23 24 25 21 H 0.000000 22 H 2.492017 0.000000 23 H 4.303386 2.461416 0.000000 24 H 5.617514 4.112940 2.200724 0.000000 25 H 8.065122 6.153546 3.968531 2.668956 0.000000 26 H 8.020404 6.429217 4.484862 2.465010 1.749928 27 H 9.078211 7.845053 5.618196 3.800657 3.057610 28 H 9.878947 8.266092 5.945436 4.359991 2.415666 26 27 28 26 H 0.000000 27 H 2.418171 0.000000 28 H 2.577427 1.763828 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.822018 0.464135 -0.496548 2 6 0 2.704703 1.515992 -0.465384 3 6 0 1.330173 0.901518 -0.348812 4 6 0 1.115689 -0.370592 0.033835 5 6 0 2.253696 -1.321584 0.355701 6 6 0 3.587229 -0.597289 0.583090 7 1 0 4.406313 -1.326556 0.601486 8 1 0 3.571741 -0.112988 1.569176 9 1 0 2.361547 -2.045142 -0.469311 10 1 0 1.988030 -1.910907 1.243671 11 7 0 -0.142289 -0.986423 0.173564 12 1 0 -0.126068 -1.982813 -0.003845 13 6 0 -1.419854 -0.421793 0.080823 14 6 0 -1.726660 0.850900 0.594869 15 6 0 -3.032210 1.335671 0.534627 16 6 0 -4.060393 0.571938 -0.020400 17 6 0 -3.763708 -0.699550 -0.516087 18 6 0 -2.461270 -1.188791 -0.473902 19 1 0 -2.238330 -2.175078 -0.876923 20 1 0 -4.548886 -1.314002 -0.949423 21 1 0 -5.074617 0.957987 -0.063115 22 1 0 -3.245870 2.321582 0.940100 23 1 0 -0.950192 1.442528 1.065367 24 1 0 0.487163 1.538119 -0.598382 25 1 0 2.880361 2.213349 0.371152 26 1 0 2.750244 2.134780 -1.372162 27 1 0 3.838294 -0.021978 -1.482131 28 1 0 4.799812 0.942757 -0.361480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2906820 0.3815476 0.3448254 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 741.1175765722 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.001573 -0.000379 -0.001662 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.052625278 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001346 0.000056915 -0.000013611 2 6 -0.000033892 0.000033771 -0.000055317 3 6 0.000301426 0.000076774 -0.000069011 4 6 -0.000534851 -0.000102010 0.000147167 5 6 -0.000172310 0.000069654 -0.000218839 6 6 0.000063001 -0.000067377 -0.000101374 7 1 -0.000032047 -0.000000791 -0.000005292 8 1 0.000002549 0.000006922 -0.000012665 9 1 0.000033460 -0.000002857 0.000018071 10 1 -0.000022998 0.000004186 0.000042522 11 7 0.000270692 -0.000336278 -0.000148809 12 1 0.000018893 0.000119477 -0.000217724 13 6 0.000536951 0.000043695 0.000650290 14 6 -0.000068124 0.000136375 0.000146609 15 6 -0.000250386 0.000018322 -0.000151230 16 6 0.000243711 -0.000169845 -0.000120295 17 6 -0.000030813 0.000110142 0.000347024 18 6 -0.000306242 0.000027097 -0.000305608 19 1 0.000018225 0.000011819 0.000026534 20 1 -0.000002221 -0.000004700 -0.000006433 21 1 -0.000022304 0.000032343 0.000005092 22 1 0.000042700 0.000002559 0.000043426 23 1 -0.000011478 -0.000036604 -0.000088953 24 1 -0.000052262 0.000041184 0.000054428 25 1 0.000012376 -0.000043617 0.000000987 26 1 0.000014208 -0.000030167 0.000026817 27 1 -0.000012241 0.000001836 0.000006192 28 1 -0.000007370 0.000001176 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650290 RMS 0.000158135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000586573 RMS 0.000093907 Search for a local minimum. Step number 9 out of a maximum of 165 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 7 8 9 DE= -5.94D-05 DEPred=-5.30D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 1.4270D+00 6.7957D-01 Trust test= 1.12D+00 RLast= 2.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00393 0.00585 0.01138 0.01174 Eigenvalues --- 0.01667 0.01710 0.01858 0.02036 0.02071 Eigenvalues --- 0.02103 0.02144 0.02149 0.02165 0.02173 Eigenvalues --- 0.02215 0.02344 0.02962 0.03135 0.04185 Eigenvalues --- 0.04258 0.04905 0.05246 0.05712 0.05939 Eigenvalues --- 0.07395 0.07966 0.08023 0.09309 0.09418 Eigenvalues --- 0.09450 0.11805 0.12293 0.15602 0.15990 Eigenvalues --- 0.15994 0.15999 0.16000 0.16050 0.16142 Eigenvalues --- 0.18718 0.19040 0.21974 0.21995 0.22554 Eigenvalues --- 0.22904 0.23403 0.24119 0.27923 0.28070 Eigenvalues --- 0.28396 0.30132 0.31085 0.33242 0.33408 Eigenvalues --- 0.33788 0.33802 0.33836 0.33965 0.34030 Eigenvalues --- 0.34039 0.34152 0.35045 0.35130 0.35144 Eigenvalues --- 0.35263 0.35288 0.36684 0.41137 0.41827 Eigenvalues --- 0.45169 0.45208 0.45426 0.46028 0.46603 Eigenvalues --- 0.46976 0.50728 0.58405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.03602035D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61945 0.88474 -0.63857 -0.09174 0.23083 RFO-DIIS coefs: 0.09679 -0.08150 -0.02000 Iteration 1 RMS(Cart)= 0.00834447 RMS(Int)= 0.00006201 Iteration 2 RMS(Cart)= 0.00005881 RMS(Int)= 0.00005883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90045 0.00003 0.00011 -0.00006 0.00005 2.90049 R2 2.89527 -0.00002 -0.00009 0.00005 -0.00003 2.89525 R3 2.07693 -0.00001 -0.00003 0.00001 -0.00002 2.07691 R4 2.07303 0.00001 0.00000 0.00001 0.00002 2.07304 R5 2.85374 0.00008 0.00001 0.00003 0.00005 2.85379 R6 2.08467 -0.00004 -0.00004 -0.00009 -0.00013 2.08454 R7 2.07631 0.00003 0.00001 0.00009 0.00010 2.07641 R8 2.54285 -0.00022 -0.00000 -0.00021 -0.00021 2.54264 R9 2.05121 0.00006 0.00013 -0.00003 0.00010 2.05132 R10 2.86781 0.00024 0.00020 0.00046 0.00065 2.86845 R11 2.65994 0.00046 -0.00009 0.00050 0.00042 2.66036 R12 2.89974 -0.00002 0.00012 -0.00008 0.00002 2.89976 R13 2.08369 0.00001 0.00003 -0.00002 0.00000 2.08369 R14 2.07558 -0.00002 -0.00004 0.00001 -0.00003 2.07555 R15 2.07274 0.00000 -0.00006 0.00006 -0.00000 2.07273 R16 2.07625 0.00001 -0.00001 0.00003 0.00002 2.07627 R17 1.91276 0.00010 -0.00019 0.00015 -0.00004 1.91273 R18 2.64533 0.00059 0.00025 0.00048 0.00073 2.64606 R19 2.65782 0.00009 0.00013 0.00004 0.00017 2.65799 R20 2.65945 -0.00026 0.00033 -0.00069 -0.00036 2.65909 R21 2.63418 -0.00012 0.00012 -0.00031 -0.00019 2.63399 R22 2.04780 0.00003 -0.00019 0.00014 -0.00005 2.04775 R23 2.63785 0.00015 -0.00021 0.00043 0.00022 2.63807 R24 2.05458 0.00000 0.00001 0.00000 0.00001 2.05459 R25 2.63914 -0.00016 0.00011 -0.00035 -0.00025 2.63889 R26 2.05234 0.00001 -0.00002 0.00003 0.00001 2.05235 R27 2.63037 0.00022 -0.00023 0.00053 0.00031 2.63068 R28 2.05436 -0.00000 0.00001 -0.00001 -0.00000 2.05436 R29 2.05702 -0.00001 0.00002 -0.00006 -0.00004 2.05698 A1 1.92721 0.00001 0.00032 0.00019 0.00040 1.92761 A2 1.90933 -0.00003 -0.00004 -0.00015 -0.00017 1.90916 A3 1.92555 0.00001 -0.00021 0.00007 -0.00009 1.92545 A4 1.90473 0.00001 0.00005 -0.00012 -0.00004 1.90469 A5 1.93060 -0.00001 -0.00015 0.00012 -0.00001 1.93060 A6 1.86522 0.00000 0.00003 -0.00012 -0.00011 1.86511 A7 1.96634 0.00006 0.00019 0.00015 0.00025 1.96659 A8 1.90996 -0.00003 0.00009 0.00008 0.00019 1.91015 A9 1.91668 0.00000 -0.00015 -0.00011 -0.00022 1.91646 A10 1.92156 0.00000 0.00054 -0.00043 0.00015 1.92171 A11 1.90773 -0.00005 -0.00057 0.00020 -0.00034 1.90739 A12 1.83715 0.00001 -0.00014 0.00010 -0.00006 1.83709 A13 2.15520 -0.00002 0.00019 -0.00002 0.00004 2.15524 A14 2.03814 -0.00003 0.00025 -0.00049 -0.00022 2.03792 A15 2.08982 0.00005 -0.00035 0.00052 0.00018 2.09000 A16 2.13318 -0.00004 -0.00004 -0.00001 -0.00017 2.13301 A17 2.19480 -0.00007 -0.00076 0.00010 -0.00061 2.19419 A18 1.95515 0.00011 0.00082 -0.00009 0.00077 1.95593 A19 1.96852 0.00008 0.00042 0.00019 0.00047 1.96899 A20 1.90273 -0.00005 -0.00026 0.00005 -0.00018 1.90255 A21 1.90320 -0.00004 0.00031 -0.00065 -0.00029 1.90291 A22 1.91305 0.00000 0.00018 -0.00006 0.00015 1.91320 A23 1.92161 -0.00001 -0.00065 0.00044 -0.00015 1.92146 A24 1.85092 0.00001 -0.00001 0.00001 -0.00003 1.85089 A25 1.93452 -0.00007 0.00019 -0.00001 0.00007 1.93459 A26 1.93692 0.00001 -0.00014 0.00003 -0.00007 1.93685 A27 1.90628 0.00002 -0.00010 0.00004 -0.00002 1.90626 A28 1.91519 0.00006 0.00011 0.00012 0.00028 1.91548 A29 1.90584 -0.00000 -0.00017 -0.00002 -0.00017 1.90567 A30 1.86351 -0.00002 0.00009 -0.00017 -0.00010 1.86341 A31 1.98118 0.00003 0.00197 0.00042 0.00277 1.98394 A32 2.25570 -0.00026 0.00325 -0.00128 0.00232 2.25802 A33 1.98239 0.00027 0.00190 0.00109 0.00333 1.98571 A34 2.14107 -0.00035 0.00151 -0.00164 -0.00013 2.14094 A35 2.07332 0.00027 -0.00108 0.00107 -0.00001 2.07332 A36 2.06668 0.00009 -0.00031 0.00054 0.00023 2.06691 A37 2.09810 -0.00001 0.00006 -0.00015 -0.00011 2.09799 A38 2.09026 -0.00009 0.00026 -0.00053 -0.00028 2.08998 A39 2.09438 0.00010 -0.00028 0.00069 0.00040 2.09478 A40 2.11388 -0.00006 0.00019 -0.00024 -0.00005 2.11383 A41 2.07521 0.00009 -0.00018 0.00049 0.00031 2.07552 A42 2.09402 -0.00003 -0.00001 -0.00025 -0.00026 2.09376 A43 2.07462 0.00005 -0.00017 0.00026 0.00008 2.07470 A44 2.10484 -0.00006 0.00014 -0.00037 -0.00023 2.10462 A45 2.10372 0.00001 0.00003 0.00011 0.00014 2.10386 A46 2.10369 -0.00002 0.00011 -0.00011 -0.00001 2.10368 A47 2.09744 0.00002 -0.00006 0.00013 0.00007 2.09751 A48 2.08201 0.00000 -0.00004 -0.00002 -0.00006 2.08195 A49 2.10925 -0.00005 0.00017 -0.00031 -0.00014 2.10910 A50 2.08082 0.00006 -0.00019 0.00038 0.00019 2.08101 A51 2.09311 -0.00001 0.00002 -0.00007 -0.00005 2.09306 D1 -0.78750 -0.00002 0.00023 0.00031 0.00054 -0.78697 D2 1.35632 0.00000 0.00113 -0.00008 0.00104 1.35735 D3 -2.91841 0.00000 0.00093 0.00002 0.00095 -2.91746 D4 1.30906 -0.00001 0.00046 0.00018 0.00063 1.30969 D5 -2.83031 0.00001 0.00136 -0.00021 0.00113 -2.82918 D6 -0.82185 0.00001 0.00116 -0.00011 0.00105 -0.82080 D7 -2.92703 -0.00002 0.00035 -0.00002 0.00034 -2.92669 D8 -0.78321 0.00000 0.00125 -0.00040 0.00084 -0.78237 D9 1.22525 -0.00000 0.00105 -0.00030 0.00076 1.22600 D10 1.05725 -0.00005 -0.00062 -0.00038 -0.00104 1.05621 D11 -3.09317 -0.00001 -0.00045 -0.00020 -0.00068 -3.09385 D12 -1.04330 -0.00001 -0.00048 -0.00037 -0.00085 -1.04415 D13 -1.04207 -0.00003 -0.00081 -0.00023 -0.00105 -1.04312 D14 1.09070 0.00001 -0.00064 -0.00006 -0.00069 1.09000 D15 3.14057 0.00000 -0.00066 -0.00022 -0.00087 3.13970 D16 -3.08937 -0.00003 -0.00078 -0.00007 -0.00089 -3.09026 D17 -0.95661 0.00001 -0.00061 0.00010 -0.00053 -0.95713 D18 1.09326 0.00000 -0.00064 -0.00006 -0.00070 1.09256 D19 0.28476 -0.00002 0.00022 -0.00075 -0.00056 0.28420 D20 -2.84991 -0.00002 0.00062 -0.00069 -0.00012 -2.85002 D21 -1.85256 -0.00002 -0.00045 -0.00065 -0.00109 -1.85364 D22 1.29597 -0.00002 -0.00005 -0.00058 -0.00064 1.29532 D23 2.42071 -0.00001 -0.00025 -0.00064 -0.00091 2.41980 D24 -0.71396 -0.00001 0.00015 -0.00058 -0.00046 -0.71442 D25 -0.02521 0.00003 -0.00035 0.00109 0.00074 -0.02447 D26 3.12783 0.00001 0.00001 0.00194 0.00192 3.12975 D27 3.10926 0.00003 -0.00071 0.00102 0.00028 3.10954 D28 -0.02088 0.00001 -0.00035 0.00187 0.00146 -0.01942 D29 0.28205 -0.00002 0.00002 -0.00093 -0.00092 0.28112 D30 -1.84718 -0.00004 -0.00030 -0.00102 -0.00129 -1.84847 D31 2.42254 -0.00000 -0.00030 -0.00070 -0.00101 2.42153 D32 -2.86957 0.00000 -0.00024 -0.00167 -0.00196 -2.87153 D33 1.28440 -0.00002 -0.00057 -0.00176 -0.00234 1.28206 D34 -0.72908 0.00001 -0.00056 -0.00145 -0.00205 -0.73113 D35 2.61974 0.00009 0.00783 0.00010 0.00794 2.62768 D36 -0.11588 -0.00007 -0.01846 -0.00091 -0.01939 -0.13527 D37 -0.51140 0.00007 0.00813 0.00087 0.00902 -0.50238 D38 3.03616 -0.00009 -0.01815 -0.00014 -0.01831 3.01785 D39 -0.78997 0.00003 0.00045 0.00063 0.00110 -0.78888 D40 -2.93536 0.00001 0.00043 0.00051 0.00095 -2.93442 D41 1.31084 0.00000 0.00035 0.00066 0.00100 1.31184 D42 1.33342 0.00002 0.00051 0.00078 0.00129 1.33471 D43 -0.81197 0.00001 0.00049 0.00066 0.00114 -0.81083 D44 -2.84895 -0.00001 0.00041 0.00081 0.00119 -2.84776 D45 -2.92013 0.00003 0.00023 0.00101 0.00126 -2.91888 D46 1.21766 0.00002 0.00020 0.00089 0.00111 1.21877 D47 -0.81932 0.00000 0.00012 0.00104 0.00116 -0.81816 D48 -0.68180 0.00006 0.02073 -0.00172 0.01894 -0.66286 D49 2.53072 0.00004 0.01880 -0.00135 0.01738 2.54810 D50 2.86599 -0.00005 -0.00578 -0.00260 -0.00831 2.85769 D51 -0.20467 -0.00008 -0.00771 -0.00223 -0.00987 -0.21454 D52 -3.08478 -0.00003 -0.00113 -0.00040 -0.00152 -3.08630 D53 0.02494 -0.00002 -0.00130 0.00013 -0.00118 0.02376 D54 -0.01386 -0.00000 0.00077 -0.00075 0.00003 -0.01384 D55 3.09586 0.00001 0.00060 -0.00022 0.00037 3.09623 D56 3.07612 0.00001 0.00173 0.00002 0.00175 3.07788 D57 -0.06948 0.00001 0.00115 0.00032 0.00148 -0.06800 D58 0.00241 0.00001 -0.00019 0.00047 0.00027 0.00268 D59 3.13999 0.00000 -0.00077 0.00077 -0.00000 3.13999 D60 0.01089 0.00000 -0.00052 0.00035 -0.00017 0.01072 D61 3.13963 -0.00000 -0.00085 0.00065 -0.00020 3.13944 D62 -3.09876 -0.00001 -0.00033 -0.00016 -0.00050 -3.09926 D63 0.02998 -0.00001 -0.00066 0.00014 -0.00053 0.02946 D64 0.00383 -0.00001 -0.00032 0.00034 0.00001 0.00384 D65 -3.14149 -0.00001 -0.00005 -0.00010 -0.00015 3.14154 D66 -3.12478 -0.00000 0.00001 0.00003 0.00004 -3.12474 D67 0.01309 -0.00000 0.00028 -0.00040 -0.00012 0.01297 D68 -0.01537 0.00001 0.00091 -0.00062 0.00029 -0.01508 D69 3.13754 0.00000 0.00059 -0.00059 -0.00000 3.13754 D70 3.12995 0.00001 0.00063 -0.00019 0.00045 3.13039 D71 -0.00033 0.00000 0.00032 -0.00016 0.00016 -0.00017 D72 0.01233 -0.00001 -0.00065 0.00022 -0.00043 0.01189 D73 -3.12523 -0.00001 -0.00007 -0.00009 -0.00016 -3.12539 D74 -3.14048 -0.00000 -0.00034 0.00019 -0.00015 -3.14063 D75 0.00515 0.00000 0.00024 -0.00011 0.00013 0.00527 Item Value Threshold Converged? Maximum Force 0.000587 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.035776 0.001800 NO RMS Displacement 0.008335 0.001200 NO Predicted change in Energy=-5.041928D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080023 -0.286405 -0.020858 2 6 0 -0.072706 0.126524 1.449518 3 6 0 1.251373 0.428285 2.110073 4 6 0 2.387909 0.653757 1.426086 5 6 0 2.445679 0.593358 -0.089532 6 6 0 1.057250 0.648673 -0.740568 7 1 0 1.135972 0.391258 -1.803867 8 1 0 0.675959 1.677914 -0.691039 9 1 0 2.960038 -0.333660 -0.392659 10 1 0 3.068103 1.420154 -0.457403 11 7 0 3.642153 0.951835 1.991702 12 1 0 4.425128 0.636903 1.432902 13 6 0 3.973357 1.224281 3.324646 14 6 0 3.142108 1.975242 4.175212 15 6 0 3.552253 2.271710 5.473944 16 6 0 4.791973 1.845605 5.953901 17 6 0 5.627866 1.114693 5.107087 18 6 0 5.223528 0.801041 3.812459 19 1 0 5.876715 0.217845 3.165871 20 1 0 6.599422 0.775550 5.457652 21 1 0 5.102953 2.081486 6.967396 22 1 0 2.894026 2.855355 6.112841 23 1 0 2.193311 2.348148 3.807842 24 1 0 1.262029 0.452360 3.195263 25 1 0 -0.738862 1.003126 1.517449 26 1 0 -0.584111 -0.669293 2.008517 27 1 0 0.461828 -1.315691 -0.072971 28 1 0 -0.896456 -0.283522 -0.520763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534876 0.000000 3 C 2.534504 1.510159 0.000000 4 C 2.881647 2.516575 1.345507 0.000000 5 C 2.524882 2.988122 2.508361 1.517920 0.000000 6 C 1.532098 2.519110 2.865730 2.542650 1.534485 7 H 2.180224 3.480733 3.915816 3.474025 2.166824 8 H 2.159358 2.747598 3.120721 2.908933 2.161014 9 H 2.904299 3.578117 3.124701 2.147128 1.102640 10 H 3.468650 3.895447 3.297915 2.144192 1.098331 11 N 4.274624 3.843863 2.450295 1.407800 2.427260 12 H 4.673955 4.526730 3.251892 2.037301 2.497583 13 C 5.350946 4.592581 3.085125 2.538439 3.793214 14 C 5.665546 4.602412 3.198868 3.142106 4.536811 15 C 6.985212 5.825647 4.473019 4.512053 5.915542 16 C 7.902259 6.849074 5.414763 5.263187 6.602749 17 C 7.683584 6.844765 5.348545 4.925398 6.115795 18 C 6.506343 5.838541 4.337635 3.709070 4.794278 19 H 6.634090 6.192723 4.748977 3.922835 4.744540 20 H 8.581630 7.810484 6.318900 5.831397 6.932389 21 H 8.925941 7.813853 6.415709 6.333718 7.686082 22 H 7.443892 6.163976 4.960961 5.202774 6.617180 23 H 5.105467 3.953750 2.730483 2.929435 4.281646 24 H 3.505189 2.221557 1.085510 2.106693 3.494393 25 H 2.167914 1.103091 2.154689 3.147555 3.590487 26 H 2.169342 1.098790 2.141026 3.304934 3.895603 27 H 1.099055 2.164182 2.903535 3.136190 2.753255 28 H 1.097007 2.174560 3.470034 3.931382 3.482061 6 7 8 9 10 6 C 0.000000 7 H 1.096844 0.000000 8 H 1.098714 1.762238 0.000000 9 H 2.169475 2.417485 3.058182 0.000000 10 H 2.172302 2.569966 2.417308 1.758333 0.000000 11 N 3.773451 4.582744 4.064800 2.793377 2.558705 12 H 4.008331 4.621209 4.432957 2.534000 2.455250 13 C 5.035967 5.919994 5.215778 4.156002 3.893808 14 C 5.501937 6.502536 5.463579 5.121486 4.666338 15 C 6.890533 7.895635 6.828812 6.446371 6.011691 16 C 7.758654 8.698531 7.818243 6.955861 6.652635 17 C 7.436583 8.274162 7.645709 6.281898 6.132637 18 C 6.173422 6.958387 6.459936 4.908558 4.822953 19 H 6.218772 6.870445 6.637426 4.634037 4.739405 20 H 8.315629 9.095418 8.585340 6.978653 6.919075 21 H 8.822322 9.773887 8.855098 8.037128 7.726940 22 H 7.430505 8.475659 7.252515 7.245392 6.727422 23 H 4.986670 6.036444 4.794945 5.042238 4.451824 24 H 3.946041 5.001093 4.116893 4.046510 4.188138 25 H 2.906939 3.862709 2.708223 4.372341 4.308936 26 H 3.462451 4.314827 3.792724 4.294099 4.877009 27 H 2.158458 2.522726 3.064234 2.703264 3.798066 28 H 2.175837 2.496487 2.519665 3.858946 4.315582 11 12 13 14 15 11 N 0.000000 12 H 1.012171 0.000000 13 C 1.400236 2.031700 0.000000 14 C 2.462747 3.310220 1.406549 0.000000 15 C 3.725072 4.445731 2.427739 1.393850 0.000000 16 C 4.221366 4.694142 2.822970 2.429526 1.396005 17 C 3.697999 3.895446 2.434442 2.790686 2.404463 18 C 2.416327 2.515287 1.407132 2.417157 2.777870 19 H 2.628817 2.299107 2.158910 3.403716 3.866353 20 H 4.559531 4.576613 3.412813 3.877748 3.394701 21 H 5.307313 5.759938 3.909017 3.413575 2.161308 22 H 4.600746 5.400706 3.405787 2.142557 1.087241 23 H 2.710571 3.680993 2.159889 1.083622 2.151387 24 H 2.713489 3.625627 2.822038 2.610396 3.707768 25 H 4.406909 5.177651 5.051721 4.803191 5.973009 26 H 4.526549 5.208643 5.107674 5.056959 6.145583 27 H 4.418034 4.667765 5.506914 6.005098 7.293041 28 H 5.332688 5.743104 6.385587 6.592738 7.890294 16 17 18 19 20 16 C 0.000000 17 C 1.396439 0.000000 18 C 2.421390 1.392096 0.000000 19 H 3.405785 2.152808 1.088506 0.000000 20 H 2.158275 1.087122 2.144853 2.466900 0.000000 21 H 1.086057 2.161243 3.407009 4.303888 2.494838 22 H 2.155704 3.393423 3.865041 4.953536 4.299397 23 H 3.407516 3.873708 3.402319 4.303229 4.960721 24 H 4.691665 4.811890 4.024423 4.620734 5.806084 25 H 7.140170 7.309800 6.392027 6.862931 8.332311 26 H 7.126924 7.167454 6.256577 6.623349 8.098595 27 H 8.066421 7.708938 6.500070 6.493292 8.522390 28 H 8.877651 8.728945 7.576760 7.727773 9.646308 21 22 23 24 25 21 H 0.000000 22 H 2.491685 0.000000 23 H 4.303476 2.461967 0.000000 24 H 5.624565 4.117045 2.199216 0.000000 25 H 8.061736 6.143799 3.956340 2.668702 0.000000 26 H 8.031186 6.431645 4.478458 2.464692 1.749880 27 H 9.091074 7.847132 5.610923 3.801011 3.057450 28 H 9.882241 8.259843 5.933731 4.359981 2.415493 26 27 28 26 H 0.000000 27 H 2.417522 0.000000 28 H 2.577526 1.763753 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.825902 0.462795 -0.487818 2 6 0 2.707873 1.514171 -0.466275 3 6 0 1.332744 0.899603 -0.357165 4 6 0 1.116103 -0.371750 0.026391 5 6 0 2.252633 -1.321708 0.357995 6 6 0 3.584785 -0.596973 0.592033 7 1 0 4.403972 -1.325944 0.616548 8 1 0 3.563305 -0.111112 1.577248 9 1 0 2.365539 -2.047532 -0.464347 10 1 0 1.981323 -1.908581 1.245860 11 7 0 -0.143104 -0.987564 0.157050 12 1 0 -0.126721 -1.985634 -0.010511 13 6 0 -1.421393 -0.422138 0.073789 14 6 0 -1.722956 0.851878 0.587913 15 6 0 -3.028215 1.338105 0.535945 16 6 0 -4.061158 0.574673 -0.010893 17 6 0 -3.769499 -0.697804 -0.506655 18 6 0 -2.467311 -1.188787 -0.472401 19 1 0 -2.248449 -2.175999 -0.875337 20 1 0 -4.558356 -1.311981 -0.933650 21 1 0 -5.075159 0.961994 -0.046990 22 1 0 -3.238220 2.324839 0.941344 23 1 0 -0.942195 1.443145 1.051649 24 1 0 0.491311 1.535657 -0.613599 25 1 0 2.877889 2.213900 0.369358 26 1 0 2.758884 2.130533 -1.374479 27 1 0 3.849055 -0.025006 -1.472417 28 1 0 4.802501 0.942276 -0.347194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2925883 0.3812987 0.3445614 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 741.0208118922 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000291 0.000001 0.000348 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.052630724 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005576 0.000014593 -0.000000038 2 6 -0.000025254 0.000009177 -0.000031390 3 6 0.000116712 0.000037639 0.000013558 4 6 0.000016427 -0.000043193 0.000138469 5 6 -0.000029409 0.000012409 -0.000082330 6 6 0.000022019 -0.000014807 -0.000006302 7 1 -0.000002316 -0.000004179 0.000005510 8 1 -0.000006362 0.000002764 -0.000011509 9 1 0.000021286 0.000004453 0.000010204 10 1 -0.000011162 0.000008634 0.000020992 11 7 0.000006062 -0.000047989 -0.000035038 12 1 -0.000080063 0.000063095 -0.000014096 13 6 0.000222651 -0.000118831 0.000044918 14 6 -0.000066793 0.000099821 0.000115949 15 6 -0.000147358 0.000008818 -0.000112503 16 6 0.000153531 -0.000092127 -0.000050398 17 6 -0.000030135 0.000088244 0.000172818 18 6 -0.000142007 -0.000028102 -0.000191146 19 1 0.000004754 0.000004789 0.000017882 20 1 -0.000001732 -0.000004460 -0.000010300 21 1 -0.000016638 0.000009415 0.000007149 22 1 0.000022553 0.000001140 0.000019439 23 1 -0.000004554 -0.000020033 -0.000047491 24 1 -0.000024493 0.000018316 0.000024570 25 1 -0.000004738 -0.000009044 -0.000008874 26 1 0.000014908 -0.000002802 0.000008049 27 1 -0.000002131 -0.000002909 0.000002383 28 1 -0.000000182 0.000005171 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222651 RMS 0.000062474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163333 RMS 0.000034511 Search for a local minimum. Step number 10 out of a maximum of 165 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 7 8 9 10 DE= -5.45D-06 DEPred=-5.04D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 1.4270D+00 1.2630D-01 Trust test= 1.08D+00 RLast= 4.21D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00244 0.00422 0.00573 0.01128 0.01178 Eigenvalues --- 0.01619 0.01697 0.01851 0.02035 0.02067 Eigenvalues --- 0.02103 0.02140 0.02149 0.02163 0.02171 Eigenvalues --- 0.02211 0.02344 0.02959 0.03134 0.04188 Eigenvalues --- 0.04255 0.04902 0.05247 0.05706 0.05937 Eigenvalues --- 0.07393 0.07962 0.08023 0.09331 0.09362 Eigenvalues --- 0.09453 0.11801 0.12268 0.15326 0.15723 Eigenvalues --- 0.15992 0.15998 0.16000 0.16001 0.16125 Eigenvalues --- 0.18579 0.18991 0.21307 0.21971 0.22024 Eigenvalues --- 0.23014 0.23204 0.24049 0.27953 0.28082 Eigenvalues --- 0.28257 0.30017 0.31080 0.32231 0.33368 Eigenvalues --- 0.33786 0.33800 0.33831 0.33931 0.34031 Eigenvalues --- 0.34039 0.34114 0.34979 0.35068 0.35130 Eigenvalues --- 0.35145 0.35276 0.36279 0.40867 0.42025 Eigenvalues --- 0.44873 0.45351 0.45404 0.45994 0.46604 Eigenvalues --- 0.46861 0.52755 0.57639 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.00121719D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01964 -0.81950 -0.26336 0.25583 -0.13123 RFO-DIIS coefs: -0.04061 -0.00367 -0.00217 -0.01492 Iteration 1 RMS(Cart)= 0.00990097 RMS(Int)= 0.00041354 Iteration 2 RMS(Cart)= 0.00008686 RMS(Int)= 0.00041261 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90049 0.00000 -0.00006 0.00000 -0.00006 2.90044 R2 2.89525 -0.00000 0.00002 -0.00004 -0.00002 2.89523 R3 2.07691 0.00000 0.00001 0.00000 0.00002 2.07693 R4 2.07304 0.00000 0.00001 -0.00000 0.00001 2.07305 R5 2.85379 0.00004 0.00011 0.00008 0.00020 2.85398 R6 2.08454 -0.00000 -0.00005 0.00004 -0.00000 2.08454 R7 2.07641 -0.00000 0.00004 -0.00004 -0.00000 2.07641 R8 2.54264 -0.00006 -0.00039 0.00017 -0.00021 2.54242 R9 2.05132 0.00002 0.00001 0.00001 0.00002 2.05134 R10 2.86845 0.00005 0.00040 -0.00024 0.00016 2.86861 R11 2.66036 -0.00011 0.00096 -0.00098 -0.00002 2.66034 R12 2.89976 -0.00002 -0.00007 -0.00001 -0.00008 2.89968 R13 2.08369 0.00000 0.00005 -0.00002 0.00003 2.08372 R14 2.07555 -0.00001 -0.00006 0.00002 -0.00004 2.07550 R15 2.07273 -0.00000 0.00002 -0.00004 -0.00002 2.07271 R16 2.07627 0.00000 0.00002 0.00000 0.00003 2.07629 R17 1.91273 -0.00007 0.00028 -0.00040 -0.00012 1.91261 R18 2.64606 -0.00004 0.00092 -0.00087 0.00005 2.64611 R19 2.65799 0.00008 0.00015 0.00019 0.00034 2.65833 R20 2.65909 -0.00014 -0.00065 -0.00007 -0.00072 2.65838 R21 2.63399 -0.00009 -0.00026 -0.00011 -0.00037 2.63362 R22 2.04775 0.00001 0.00011 -0.00003 0.00008 2.04783 R23 2.63807 0.00010 0.00031 0.00011 0.00042 2.63849 R24 2.05459 -0.00000 -0.00001 -0.00001 -0.00002 2.05457 R25 2.63889 -0.00008 -0.00031 -0.00006 -0.00037 2.63852 R26 2.05235 0.00000 0.00002 0.00001 0.00003 2.05238 R27 2.63068 0.00011 0.00047 0.00003 0.00050 2.63118 R28 2.05436 -0.00000 -0.00002 -0.00001 -0.00002 2.05434 R29 2.05698 -0.00001 -0.00002 -0.00003 -0.00005 2.05693 A1 1.92761 0.00000 0.00005 -0.00007 -0.00001 1.92759 A2 1.90916 -0.00001 -0.00008 0.00004 -0.00004 1.90912 A3 1.92545 0.00000 -0.00001 0.00001 0.00001 1.92546 A4 1.90469 0.00001 0.00004 0.00003 0.00007 1.90476 A5 1.93060 -0.00000 0.00004 -0.00008 -0.00005 1.93055 A6 1.86511 0.00000 -0.00005 0.00007 0.00002 1.86513 A7 1.96659 0.00002 0.00020 -0.00010 0.00010 1.96669 A8 1.91015 -0.00002 -0.00004 -0.00006 -0.00011 1.91004 A9 1.91646 0.00000 -0.00006 0.00005 -0.00000 1.91646 A10 1.92171 0.00001 0.00008 0.00008 0.00016 1.92188 A11 1.90739 -0.00002 -0.00024 0.00002 -0.00022 1.90717 A12 1.83709 0.00000 0.00005 0.00001 0.00006 1.83715 A13 2.15524 -0.00003 -0.00031 -0.00004 -0.00035 2.15489 A14 2.03792 -0.00001 -0.00032 0.00008 -0.00024 2.03768 A15 2.09000 0.00004 0.00064 -0.00004 0.00059 2.09060 A16 2.13301 0.00002 0.00011 0.00017 0.00027 2.13328 A17 2.19419 -0.00001 0.00093 -0.00006 0.00086 2.19505 A18 1.95593 -0.00000 -0.00098 -0.00012 -0.00111 1.95482 A19 1.96899 0.00001 0.00062 -0.00023 0.00038 1.96938 A20 1.90255 -0.00002 -0.00027 0.00006 -0.00021 1.90234 A21 1.90291 -0.00001 -0.00054 0.00001 -0.00054 1.90238 A22 1.91320 0.00001 0.00007 0.00018 0.00024 1.91344 A23 1.92146 0.00000 0.00013 -0.00004 0.00011 1.92156 A24 1.85089 0.00000 -0.00006 0.00004 -0.00002 1.85088 A25 1.93459 -0.00001 0.00000 0.00016 0.00015 1.93474 A26 1.93685 0.00001 0.00006 -0.00010 -0.00004 1.93681 A27 1.90626 -0.00000 -0.00008 -0.00002 -0.00009 1.90617 A28 1.91548 0.00001 0.00022 -0.00029 -0.00007 1.91540 A29 1.90567 0.00001 -0.00007 0.00021 0.00014 1.90581 A30 1.86341 -0.00000 -0.00014 0.00005 -0.00010 1.86331 A31 1.98394 0.00002 0.00005 0.00009 -0.00284 1.98110 A32 2.25802 -0.00012 -0.00096 0.00016 -0.00364 2.25439 A33 1.98571 0.00010 0.00162 -0.00022 -0.00160 1.98411 A34 2.14094 -0.00016 -0.00203 0.00026 -0.00178 2.13916 A35 2.07332 0.00009 0.00158 -0.00037 0.00120 2.07452 A36 2.06691 0.00007 0.00037 0.00013 0.00049 2.06740 A37 2.09799 -0.00002 -0.00000 -0.00009 -0.00009 2.09790 A38 2.08998 -0.00004 -0.00051 -0.00002 -0.00053 2.08945 A39 2.09478 0.00006 0.00051 0.00011 0.00062 2.09540 A40 2.11383 -0.00003 -0.00035 0.00002 -0.00033 2.11350 A41 2.07552 0.00004 0.00050 0.00002 0.00052 2.07604 A42 2.09376 -0.00002 -0.00015 -0.00004 -0.00020 2.09357 A43 2.07470 0.00002 0.00032 -0.00002 0.00031 2.07501 A44 2.10462 -0.00003 -0.00033 -0.00002 -0.00035 2.10427 A45 2.10386 0.00001 0.00001 0.00004 0.00004 2.10390 A46 2.10368 0.00000 -0.00011 0.00009 -0.00002 2.10366 A47 2.09751 0.00001 0.00007 0.00002 0.00010 2.09760 A48 2.08195 -0.00001 0.00004 -0.00012 -0.00008 2.08187 A49 2.10910 -0.00005 -0.00024 -0.00013 -0.00037 2.10874 A50 2.08101 0.00004 0.00035 0.00006 0.00041 2.08142 A51 2.09306 0.00001 -0.00011 0.00007 -0.00004 2.09303 D1 -0.78697 -0.00001 -0.00070 0.00002 -0.00067 -0.78764 D2 1.35735 0.00000 -0.00049 0.00002 -0.00047 1.35688 D3 -2.91746 0.00000 -0.00049 0.00002 -0.00046 -2.91792 D4 1.30969 -0.00001 -0.00067 0.00004 -0.00062 1.30906 D5 -2.82918 0.00000 -0.00046 0.00003 -0.00042 -2.82960 D6 -0.82080 0.00000 -0.00046 0.00004 -0.00041 -0.82122 D7 -2.92669 -0.00001 -0.00077 0.00016 -0.00061 -2.92730 D8 -0.78237 0.00000 -0.00056 0.00015 -0.00041 -0.78278 D9 1.22600 0.00000 -0.00056 0.00016 -0.00040 1.22560 D10 1.05621 -0.00001 -0.00060 0.00020 -0.00040 1.05581 D11 -3.09385 -0.00000 -0.00028 -0.00013 -0.00042 -3.09426 D12 -1.04415 -0.00001 -0.00047 -0.00015 -0.00062 -1.04477 D13 -1.04312 -0.00000 -0.00056 0.00017 -0.00039 -1.04351 D14 1.09000 0.00000 -0.00024 -0.00016 -0.00041 1.08960 D15 3.13970 -0.00000 -0.00043 -0.00018 -0.00060 3.13909 D16 -3.09026 -0.00001 -0.00055 0.00012 -0.00043 -3.09069 D17 -0.95713 -0.00000 -0.00023 -0.00022 -0.00045 -0.95758 D18 1.09256 -0.00000 -0.00041 -0.00023 -0.00065 1.09191 D19 0.28420 -0.00000 0.00009 -0.00007 0.00002 0.28422 D20 -2.85002 -0.00001 -0.00009 0.00003 -0.00007 -2.85009 D21 -1.85364 -0.00000 -0.00004 0.00002 -0.00002 -1.85367 D22 1.29532 -0.00000 -0.00023 0.00012 -0.00012 1.29521 D23 2.41980 0.00000 -0.00002 -0.00005 -0.00007 2.41973 D24 -0.71442 -0.00000 -0.00020 0.00005 -0.00016 -0.71458 D25 -0.02447 0.00001 0.00156 0.00009 0.00165 -0.02282 D26 3.12975 0.00000 -0.00078 0.00022 -0.00058 3.12917 D27 3.10954 0.00002 0.00175 -0.00001 0.00174 3.11128 D28 -0.01942 0.00001 -0.00059 0.00012 -0.00049 -0.01991 D29 0.28112 -0.00001 -0.00243 -0.00006 -0.00249 0.27863 D30 -1.84847 -0.00002 -0.00274 -0.00017 -0.00290 -1.85137 D31 2.42153 -0.00001 -0.00223 -0.00025 -0.00248 2.41905 D32 -2.87153 -0.00000 -0.00033 -0.00018 -0.00052 -2.87206 D33 1.28206 -0.00001 -0.00064 -0.00028 -0.00094 1.28112 D34 -0.73113 -0.00000 -0.00013 -0.00037 -0.00051 -0.73164 D35 2.62768 0.00003 -0.00616 -0.00009 -0.00596 2.62172 D36 -0.13527 0.00001 0.02032 -0.00013 0.01991 -0.11536 D37 -0.50238 0.00003 -0.00832 0.00004 -0.00800 -0.51038 D38 3.01785 0.00000 0.01816 -0.00001 0.01786 3.03572 D39 -0.78888 0.00001 0.00192 -0.00010 0.00182 -0.78706 D40 -2.93442 0.00001 0.00170 0.00012 0.00182 -2.93260 D41 1.31184 0.00000 0.00179 0.00011 0.00189 1.31373 D42 1.33471 0.00000 0.00205 -0.00006 0.00198 1.33669 D43 -0.81083 -0.00000 0.00182 0.00016 0.00198 -0.80885 D44 -2.84776 -0.00000 0.00191 0.00015 0.00206 -2.84570 D45 -2.91888 0.00002 0.00210 0.00007 0.00216 -2.91671 D46 1.21877 0.00001 0.00187 0.00030 0.00216 1.22093 D47 -0.81816 0.00001 0.00196 0.00029 0.00224 -0.81592 D48 -0.66286 0.00000 -0.02198 -0.00024 -0.02203 -0.68489 D49 2.54810 -0.00001 -0.02024 -0.00048 -0.02053 2.52757 D50 2.85769 -0.00001 0.00461 -0.00034 0.00408 2.86177 D51 -0.21454 -0.00001 0.00635 -0.00058 0.00558 -0.20895 D52 -3.08630 -0.00001 0.00081 0.00003 0.00082 -3.08548 D53 0.02376 -0.00000 0.00081 -0.00004 0.00075 0.02452 D54 -0.01384 -0.00000 -0.00090 0.00025 -0.00064 -0.01448 D55 3.09623 0.00000 -0.00090 0.00018 -0.00071 3.09552 D56 3.07788 -0.00000 -0.00110 -0.00022 -0.00134 3.07654 D57 -0.06800 -0.00000 -0.00109 -0.00010 -0.00120 -0.06920 D58 0.00268 -0.00000 0.00064 -0.00045 0.00019 0.00287 D59 3.13999 0.00000 0.00065 -0.00033 0.00033 3.14032 D60 0.01072 0.00000 0.00063 -0.00003 0.00059 0.01132 D61 3.13944 -0.00000 0.00019 -0.00005 0.00014 3.13958 D62 -3.09926 -0.00000 0.00065 0.00004 0.00068 -3.09857 D63 0.02946 -0.00000 0.00021 0.00002 0.00023 0.02969 D64 0.00384 -0.00000 -0.00008 -0.00000 -0.00008 0.00376 D65 3.14154 -0.00000 -0.00058 0.00031 -0.00027 3.14128 D66 -3.12474 0.00000 0.00036 0.00002 0.00037 -3.12437 D67 0.01297 0.00000 -0.00015 0.00033 0.00018 0.01315 D68 -0.01508 -0.00000 -0.00018 -0.00020 -0.00038 -0.01547 D69 3.13754 0.00000 -0.00027 0.00020 -0.00007 3.13747 D70 3.13039 -0.00000 0.00032 -0.00051 -0.00019 3.13020 D71 -0.00017 0.00000 0.00024 -0.00011 0.00013 -0.00005 D72 0.01189 0.00000 -0.00011 0.00044 0.00032 0.01222 D73 -3.12539 0.00000 -0.00012 0.00031 0.00018 -3.12520 D74 -3.14063 0.00000 -0.00003 0.00004 0.00001 -3.14062 D75 0.00527 -0.00000 -0.00004 -0.00009 -0.00013 0.00515 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.037599 0.001800 NO RMS Displacement 0.009925 0.001200 NO Predicted change in Energy=-2.830152D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084156 -0.293886 -0.015888 2 6 0 -0.069548 0.126879 1.452131 3 6 0 1.253609 0.438073 2.110391 4 6 0 2.388558 0.664348 1.424261 5 6 0 2.445347 0.597517 -0.091206 6 6 0 1.056326 0.641704 -0.741736 7 1 0 1.135857 0.378176 -1.803464 8 1 0 0.669675 1.669238 -0.698434 9 1 0 2.965308 -0.327660 -0.390441 10 1 0 3.062644 1.426472 -0.462768 11 7 0 3.642288 0.971732 1.985998 12 1 0 4.423931 0.650816 1.428853 13 6 0 3.973038 1.232707 3.321375 14 6 0 3.144373 1.985024 4.173561 15 6 0 3.552713 2.271638 5.474859 16 6 0 4.788603 1.834644 5.955553 17 6 0 5.621970 1.103063 5.107151 18 6 0 5.218899 0.798669 3.809635 19 1 0 5.870013 0.214657 3.161736 20 1 0 6.590375 0.755736 5.458382 21 1 0 5.098342 2.063151 6.971130 22 1 0 2.897035 2.856300 6.115424 23 1 0 2.199395 2.366304 3.804814 24 1 0 1.264349 0.468464 3.195434 25 1 0 -0.739529 1.000918 1.515254 26 1 0 -0.577117 -0.667929 2.016039 27 1 0 0.470874 -1.321623 -0.062223 28 1 0 -0.892665 -0.298605 -0.515118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534844 0.000000 3 C 2.534649 1.510263 0.000000 4 C 2.881407 2.516333 1.345393 0.000000 5 C 2.524974 2.987990 2.508524 1.518003 0.000000 6 C 1.532089 2.519065 2.866185 2.543009 1.534444 7 H 2.180176 3.480668 3.916084 3.474098 2.166725 8 H 2.159296 2.747773 3.121898 2.910361 2.161093 9 H 2.905593 3.579389 3.125768 2.147059 1.102658 10 H 3.468533 3.894407 3.297072 2.143852 1.098308 11 N 4.274300 3.844024 2.450725 1.407790 2.426414 12 H 4.670480 4.523981 3.249722 2.035423 2.495639 13 C 5.347075 4.589056 3.081107 2.536267 3.792495 14 C 5.666554 4.603061 3.197610 3.142307 4.538948 15 C 6.982914 5.822637 4.468498 4.510652 5.916927 16 C 7.894337 6.840972 5.406649 5.259507 6.601865 17 C 7.672312 6.834141 5.339041 4.920478 6.113054 18 C 6.495682 5.828962 4.329085 3.703901 4.790576 19 H 6.620578 6.181330 4.739876 3.916832 4.738835 20 H 8.567393 7.797441 6.308012 5.825612 6.928508 21 H 8.917180 7.804844 6.406998 6.329876 7.685249 22 H 7.445062 6.164143 4.958726 5.202905 6.620301 23 H 5.113571 3.962101 2.735627 2.932485 4.285799 24 H 3.505227 2.221501 1.085522 2.106958 3.494770 25 H 2.167803 1.103089 2.154898 3.147457 3.589830 26 H 2.169313 1.098789 2.140958 3.304601 3.895783 27 H 1.099064 2.164135 2.903353 3.135478 2.753631 28 H 1.097011 2.174541 3.470229 3.931271 3.482105 6 7 8 9 10 6 C 0.000000 7 H 1.096831 0.000000 8 H 1.098727 1.762174 0.000000 9 H 2.169628 2.416967 3.058169 0.000000 10 H 2.172324 2.570777 2.416770 1.758319 0.000000 11 N 3.773148 4.581978 4.065603 2.791806 2.557192 12 H 4.006532 4.618834 4.433619 2.528799 2.456211 13 C 5.036403 5.919779 5.221268 4.150643 3.896935 14 C 5.506776 6.506990 5.473590 5.119637 4.670568 15 C 6.894540 7.899390 6.839908 6.442293 6.017465 16 C 7.759296 8.698631 7.827418 6.947776 6.658857 17 C 7.434206 8.270868 7.651836 6.271230 6.138301 18 C 6.169816 6.953770 6.463437 4.897747 4.826697 19 H 6.212169 6.862374 6.637789 4.620539 4.742030 20 H 8.311447 9.090034 8.590434 6.965887 6.924939 21 H 8.823077 9.774145 8.865127 8.028607 7.733839 22 H 7.437290 8.482431 7.266286 7.243517 6.733829 23 H 4.995194 6.044547 4.806786 5.044227 4.454295 24 H 3.946466 5.001364 4.117974 4.047910 4.187372 25 H 2.906568 3.862482 2.707937 4.372941 4.306993 26 H 3.462455 4.314767 3.792783 4.296010 4.876357 27 H 2.158505 2.522586 3.064235 2.705160 3.798649 28 H 2.175800 2.496551 2.519309 3.860097 4.315449 11 12 13 14 15 11 N 0.000000 12 H 1.012109 0.000000 13 C 1.400262 2.030651 0.000000 14 C 2.461729 3.309200 1.406729 0.000000 15 C 3.724235 4.444801 2.427662 1.393652 0.000000 16 C 4.220903 4.693128 2.822475 2.429321 1.396229 17 C 3.698375 3.894830 2.434087 2.790686 2.404704 18 C 2.416879 2.514351 1.406754 2.417340 2.778270 19 H 2.630262 2.298755 2.158801 3.403982 3.866728 20 H 4.560188 4.576199 3.412441 3.877736 3.394940 21 H 5.306866 5.759024 3.908537 3.413281 2.161310 22 H 4.599909 5.399956 3.405958 2.142693 1.087229 23 H 2.708295 3.679219 2.159760 1.083666 2.151622 24 H 2.714887 3.624503 2.817256 2.605989 3.699165 25 H 4.407128 5.176037 5.052137 4.808301 5.976332 26 H 4.526894 5.205224 5.101003 5.053964 6.136773 27 H 4.417301 4.662669 5.498953 6.001947 7.284815 28 H 5.332461 5.739914 6.382685 6.595176 7.889699 16 17 18 19 20 16 C 0.000000 17 C 1.396244 0.000000 18 C 2.421437 1.392361 0.000000 19 H 3.405762 2.153004 1.088482 0.000000 20 H 2.158148 1.087109 2.145030 2.467036 0.000000 21 H 1.086071 2.161105 3.407125 4.303939 2.494776 22 H 2.155776 3.393483 3.865431 4.953902 4.299399 23 H 3.407688 3.873742 3.402191 4.303088 4.960737 24 H 4.680286 4.800650 4.015563 4.612775 5.793964 25 H 7.139440 7.306219 6.388110 6.856760 8.326816 26 H 7.111511 7.149830 6.241930 6.607349 8.077715 27 H 8.050989 7.689949 6.483106 6.473389 8.499458 28 H 8.871141 8.718661 7.566949 7.714694 9.632768 21 22 23 24 25 21 H 0.000000 22 H 2.491398 0.000000 23 H 4.303643 2.462867 0.000000 24 H 5.612344 4.110203 2.201693 0.000000 25 H 8.060748 6.150497 3.967826 2.668715 0.000000 26 H 8.013898 6.426110 4.485009 2.464418 1.749919 27 H 9.074040 7.842488 5.616277 3.800834 3.057402 28 H 9.874916 8.263132 5.943433 4.359966 2.415496 26 27 28 26 H 0.000000 27 H 2.417596 0.000000 28 H 2.577349 1.763780 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.820459 0.465147 -0.498656 2 6 0 2.702338 1.516121 -0.466922 3 6 0 1.328092 0.901046 -0.348497 4 6 0 1.115072 -0.370946 0.034574 5 6 0 2.254331 -1.320559 0.358076 6 6 0 3.588285 -0.595972 0.581816 7 1 0 4.407660 -1.324931 0.598607 8 1 0 3.575169 -0.111284 1.567771 9 1 0 2.360740 -2.046930 -0.464674 10 1 0 1.989330 -1.906776 1.248246 11 7 0 -0.142252 -0.988483 0.174780 12 1 0 -0.124321 -1.985141 -0.000479 13 6 0 -1.420215 -0.423880 0.081147 14 6 0 -1.725717 0.848224 0.598165 15 6 0 -3.030192 1.334950 0.537259 16 6 0 -4.058672 0.573357 -0.021006 17 6 0 -3.763272 -0.697170 -0.519001 18 6 0 -2.461173 -1.188478 -0.476304 19 1 0 -2.239224 -2.174157 -0.881235 20 1 0 -4.548669 -1.309668 -0.954667 21 1 0 -5.072296 0.961025 -0.063785 22 1 0 -3.243888 2.320015 0.944747 23 1 0 -0.948287 1.436829 1.070899 24 1 0 0.484783 1.537580 -0.597517 25 1 0 2.878646 2.214551 0.368492 26 1 0 2.746199 2.133891 -1.374542 27 1 0 3.835898 -0.021414 -1.484029 28 1 0 4.798006 0.944756 -0.365198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2892405 0.3816825 0.3450178 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 741.1428861106 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000448 -0.000070 -0.000387 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.052628769 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013328 -0.000000987 -0.000006529 2 6 -0.000010491 -0.000001536 0.000004119 3 6 0.000020253 0.000004971 -0.000042217 4 6 -0.000267711 0.000013912 -0.000126236 5 6 -0.000071148 0.000007262 -0.000001760 6 6 0.000004484 -0.000004190 -0.000015360 7 1 -0.000006816 -0.000001344 -0.000006824 8 1 0.000005334 -0.000002590 0.000002130 9 1 0.000005367 -0.000000636 0.000001010 10 1 0.000000862 0.000005507 -0.000001641 11 7 0.000073537 -0.000273040 -0.000016398 12 1 0.000120349 0.000075040 -0.000124720 13 6 0.000124300 0.000174257 0.000285464 14 6 0.000043735 0.000008566 0.000022978 15 6 -0.000041398 0.000001223 -0.000014707 16 6 0.000039118 -0.000025169 -0.000029489 17 6 -0.000004762 0.000002234 0.000067754 18 6 -0.000060517 0.000013207 0.000000629 19 1 0.000001813 0.000002144 0.000001336 20 1 0.000004156 0.000001213 0.000002986 21 1 -0.000002619 0.000004856 -0.000000945 22 1 0.000006154 -0.000000145 0.000008862 23 1 -0.000007451 -0.000008547 -0.000017777 24 1 0.000005727 0.000005536 0.000000980 25 1 0.000006059 -0.000001978 0.000007223 26 1 -0.000001791 -0.000002797 -0.000000438 27 1 -0.000001397 0.000000677 -0.000000708 28 1 0.000001525 0.000002352 0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285464 RMS 0.000065092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366424 RMS 0.000045313 Search for a local minimum. Step number 11 out of a maximum of 165 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 7 8 9 10 11 DE= 1.95D-06 DEPred=-2.83D-06 R=-6.91D-01 Trust test=-6.91D-01 RLast= 4.34D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00259 0.00345 0.00569 0.01062 0.01181 Eigenvalues --- 0.01482 0.01705 0.01856 0.02038 0.02064 Eigenvalues --- 0.02103 0.02137 0.02147 0.02164 0.02171 Eigenvalues --- 0.02208 0.02325 0.02957 0.03129 0.04203 Eigenvalues --- 0.04249 0.04902 0.05248 0.05707 0.05938 Eigenvalues --- 0.07388 0.07963 0.08024 0.09235 0.09391 Eigenvalues --- 0.09454 0.11790 0.12270 0.14876 0.15674 Eigenvalues --- 0.15993 0.15995 0.16000 0.16001 0.16130 Eigenvalues --- 0.18718 0.18995 0.21005 0.21963 0.22019 Eigenvalues --- 0.23026 0.23190 0.24048 0.27968 0.28104 Eigenvalues --- 0.28178 0.30345 0.31062 0.32500 0.33382 Eigenvalues --- 0.33781 0.33803 0.33831 0.33942 0.34032 Eigenvalues --- 0.34039 0.34138 0.35002 0.35122 0.35135 Eigenvalues --- 0.35145 0.35277 0.36390 0.40716 0.42066 Eigenvalues --- 0.44234 0.45315 0.45412 0.45781 0.46538 Eigenvalues --- 0.46834 0.52857 0.58106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-5.47591842D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.35634 0.64366 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00755293 RMS(Int)= 0.00001655 Iteration 2 RMS(Cart)= 0.00004916 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90044 0.00000 0.00004 -0.00005 -0.00001 2.90042 R2 2.89523 -0.00001 0.00001 -0.00004 -0.00003 2.89520 R3 2.07693 -0.00000 -0.00001 0.00001 -0.00000 2.07693 R4 2.07305 -0.00000 -0.00001 -0.00000 -0.00001 2.07304 R5 2.85398 0.00000 -0.00013 0.00010 -0.00002 2.85396 R6 2.08454 -0.00000 0.00000 -0.00003 -0.00002 2.08451 R7 2.07641 0.00000 0.00000 0.00001 0.00001 2.07642 R8 2.54242 -0.00003 0.00014 -0.00010 0.00004 2.54246 R9 2.05134 0.00000 -0.00001 0.00004 0.00003 2.05137 R10 2.86861 0.00002 -0.00010 0.00024 0.00014 2.86875 R11 2.66034 0.00034 0.00001 -0.00008 -0.00007 2.66027 R12 2.89968 -0.00000 0.00005 -0.00004 0.00001 2.89969 R13 2.08372 0.00000 -0.00002 0.00001 -0.00002 2.08370 R14 2.07550 0.00000 0.00003 -0.00000 0.00003 2.07553 R15 2.07271 0.00001 0.00002 -0.00001 0.00000 2.07271 R16 2.07629 -0.00000 -0.00002 0.00001 -0.00000 2.07629 R17 1.91261 0.00014 0.00008 -0.00012 -0.00004 1.91256 R18 2.64611 0.00037 -0.00003 0.00015 0.00012 2.64623 R19 2.65833 -0.00001 -0.00022 0.00025 0.00003 2.65836 R20 2.65838 -0.00002 0.00046 -0.00042 0.00004 2.65842 R21 2.63362 -0.00001 0.00024 -0.00027 -0.00003 2.63359 R22 2.04783 0.00001 -0.00005 -0.00000 -0.00006 2.04777 R23 2.63849 0.00002 -0.00027 0.00030 0.00003 2.63852 R24 2.05457 0.00000 0.00001 -0.00000 0.00001 2.05458 R25 2.63852 -0.00004 0.00024 -0.00028 -0.00005 2.63847 R26 2.05238 -0.00000 -0.00002 0.00001 -0.00000 2.05237 R27 2.63118 0.00004 -0.00032 0.00033 0.00001 2.63119 R28 2.05434 0.00000 0.00002 -0.00000 0.00001 2.05435 R29 2.05693 -0.00000 0.00003 -0.00004 -0.00001 2.05692 A1 1.92759 -0.00000 0.00001 0.00006 0.00006 1.92766 A2 1.90912 -0.00000 0.00002 -0.00003 -0.00001 1.90912 A3 1.92546 0.00000 -0.00000 -0.00004 -0.00004 1.92542 A4 1.90476 0.00000 -0.00004 0.00008 0.00004 1.90480 A5 1.93055 -0.00000 0.00003 -0.00008 -0.00005 1.93050 A6 1.86513 -0.00000 -0.00002 0.00001 -0.00000 1.86513 A7 1.96669 -0.00000 -0.00006 -0.00000 -0.00007 1.96662 A8 1.91004 0.00001 0.00007 0.00006 0.00013 1.91017 A9 1.91646 -0.00000 0.00000 -0.00007 -0.00007 1.91639 A10 1.92188 -0.00000 -0.00011 0.00021 0.00011 1.92199 A11 1.90717 0.00000 0.00014 -0.00024 -0.00010 1.90707 A12 1.83715 -0.00000 -0.00004 0.00004 -0.00000 1.83715 A13 2.15489 0.00003 0.00023 -0.00012 0.00011 2.15500 A14 2.03768 -0.00001 0.00016 -0.00015 0.00001 2.03769 A15 2.09060 -0.00002 -0.00038 0.00026 -0.00012 2.09047 A16 2.13328 -0.00004 -0.00017 0.00006 -0.00011 2.13316 A17 2.19505 -0.00004 -0.00055 -0.00004 -0.00059 2.19446 A18 1.95482 0.00007 0.00072 -0.00002 0.00069 1.95551 A19 1.96938 0.00003 -0.00025 0.00036 0.00011 1.96949 A20 1.90234 -0.00001 0.00013 -0.00017 -0.00004 1.90230 A21 1.90238 -0.00001 0.00034 -0.00033 0.00001 1.90239 A22 1.91344 -0.00000 -0.00015 0.00024 0.00009 1.91352 A23 1.92156 -0.00001 -0.00007 -0.00010 -0.00017 1.92140 A24 1.85088 0.00000 0.00001 -0.00003 -0.00002 1.85086 A25 1.93474 -0.00001 -0.00010 0.00019 0.00009 1.93483 A26 1.93681 -0.00000 0.00003 -0.00007 -0.00004 1.93677 A27 1.90617 0.00001 0.00006 -0.00006 -0.00001 1.90616 A28 1.91540 0.00001 0.00005 -0.00002 0.00003 1.91543 A29 1.90581 -0.00000 -0.00009 0.00004 -0.00005 1.90575 A30 1.86331 -0.00000 0.00006 -0.00008 -0.00002 1.86329 A31 1.98110 0.00002 0.00183 0.00084 0.00264 1.98375 A32 2.25439 -0.00001 0.00234 0.00048 0.00280 2.25719 A33 1.98411 0.00003 0.00103 0.00130 0.00231 1.98642 A34 2.13916 -0.00004 0.00114 -0.00052 0.00063 2.13979 A35 2.07452 0.00007 -0.00077 0.00028 -0.00049 2.07402 A36 2.06740 -0.00002 -0.00032 0.00027 -0.00004 2.06736 A37 2.09790 0.00002 0.00006 -0.00009 -0.00003 2.09787 A38 2.08945 -0.00003 0.00034 -0.00035 -0.00001 2.08944 A39 2.09540 0.00001 -0.00040 0.00045 0.00005 2.09545 A40 2.11350 -0.00001 0.00021 -0.00012 0.00010 2.11359 A41 2.07604 0.00002 -0.00034 0.00034 0.00000 2.07605 A42 2.09357 -0.00001 0.00013 -0.00022 -0.00010 2.09347 A43 2.07501 0.00000 -0.00020 0.00012 -0.00007 2.07494 A44 2.10427 -0.00001 0.00023 -0.00024 -0.00002 2.10425 A45 2.10390 0.00000 -0.00003 0.00012 0.00009 2.10399 A46 2.10366 -0.00001 0.00001 0.00001 0.00003 2.10369 A47 2.09760 0.00000 -0.00006 0.00009 0.00003 2.09763 A48 2.08187 0.00001 0.00005 -0.00011 -0.00005 2.08181 A49 2.10874 0.00002 0.00024 -0.00020 0.00003 2.10877 A50 2.08142 -0.00001 -0.00026 0.00024 -0.00002 2.08139 A51 2.09303 -0.00001 0.00002 -0.00004 -0.00001 2.09301 D1 -0.78764 -0.00000 0.00043 -0.00057 -0.00014 -0.78778 D2 1.35688 -0.00000 0.00030 -0.00025 0.00005 1.35693 D3 -2.91792 -0.00000 0.00030 -0.00021 0.00009 -2.91783 D4 1.30906 0.00000 0.00040 -0.00046 -0.00005 1.30901 D5 -2.82960 -0.00000 0.00027 -0.00014 0.00014 -2.82947 D6 -0.82122 0.00000 0.00027 -0.00010 0.00017 -0.82105 D7 -2.92730 0.00000 0.00039 -0.00048 -0.00008 -2.92739 D8 -0.78278 -0.00000 0.00026 -0.00016 0.00011 -0.78268 D9 1.22560 0.00000 0.00026 -0.00012 0.00014 1.22574 D10 1.05581 -0.00001 0.00026 -0.00044 -0.00018 1.05563 D11 -3.09426 -0.00000 0.00027 -0.00039 -0.00012 -3.09438 D12 -1.04477 0.00000 0.00040 -0.00056 -0.00017 -1.04494 D13 -1.04351 -0.00001 0.00025 -0.00049 -0.00024 -1.04375 D14 1.08960 0.00000 0.00026 -0.00044 -0.00018 1.08942 D15 3.13909 0.00000 0.00039 -0.00061 -0.00022 3.13887 D16 -3.09069 -0.00001 0.00028 -0.00051 -0.00023 -3.09092 D17 -0.95758 0.00000 0.00029 -0.00045 -0.00016 -0.95775 D18 1.09191 0.00000 0.00042 -0.00063 -0.00021 1.09170 D19 0.28422 -0.00000 -0.00001 0.00027 0.00025 0.28447 D20 -2.85009 0.00000 0.00004 0.00069 0.00073 -2.84936 D21 -1.85367 -0.00000 0.00002 0.00003 0.00005 -1.85362 D22 1.29521 -0.00000 0.00007 0.00045 0.00053 1.29574 D23 2.41973 -0.00000 0.00004 0.00001 0.00005 2.41978 D24 -0.71458 -0.00000 0.00010 0.00043 0.00053 -0.71405 D25 -0.02282 0.00000 -0.00106 0.00104 -0.00003 -0.02285 D26 3.12917 0.00000 0.00037 0.00109 0.00147 3.13064 D27 3.11128 0.00000 -0.00112 0.00060 -0.00052 3.11076 D28 -0.01991 0.00000 0.00032 0.00066 0.00097 -0.01894 D29 0.27863 -0.00000 0.00160 -0.00193 -0.00032 0.27831 D30 -1.85137 -0.00001 0.00187 -0.00236 -0.00049 -1.85186 D31 2.41905 -0.00000 0.00160 -0.00205 -0.00045 2.41860 D32 -2.87206 -0.00000 0.00034 -0.00198 -0.00164 -2.87370 D33 1.28112 -0.00000 0.00060 -0.00241 -0.00180 1.27932 D34 -0.73164 0.00000 0.00033 -0.00210 -0.00177 -0.73341 D35 2.62172 0.00004 0.00383 0.00379 0.00762 2.62935 D36 -0.11536 -0.00006 -0.01281 -0.00452 -0.01733 -0.13270 D37 -0.51038 0.00004 0.00515 0.00384 0.00899 -0.50139 D38 3.03572 -0.00007 -0.01150 -0.00447 -0.01597 3.01975 D39 -0.78706 -0.00000 -0.00117 0.00159 0.00042 -0.78665 D40 -2.93260 0.00000 -0.00117 0.00156 0.00039 -2.93221 D41 1.31373 -0.00000 -0.00122 0.00165 0.00043 1.31416 D42 1.33669 0.00000 -0.00128 0.00179 0.00051 1.33720 D43 -0.80885 0.00000 -0.00128 0.00176 0.00048 -0.80837 D44 -2.84570 -0.00000 -0.00133 0.00185 0.00052 -2.84518 D45 -2.91671 -0.00000 -0.00139 0.00183 0.00044 -2.91627 D46 1.22093 -0.00000 -0.00139 0.00181 0.00042 1.22135 D47 -0.81592 -0.00000 -0.00144 0.00189 0.00045 -0.81546 D48 -0.68489 0.00004 0.01418 0.00403 0.01822 -0.66667 D49 2.52757 0.00003 0.01322 0.00346 0.01667 2.54424 D50 2.86177 -0.00006 -0.00263 -0.00420 -0.00683 2.85494 D51 -0.20895 -0.00007 -0.00359 -0.00478 -0.00837 -0.21733 D52 -3.08548 -0.00001 -0.00053 -0.00069 -0.00121 -3.08670 D53 0.02452 -0.00001 -0.00049 -0.00055 -0.00103 0.02348 D54 -0.01448 0.00000 0.00041 -0.00011 0.00031 -0.01417 D55 3.09552 0.00001 0.00046 0.00003 0.00049 3.09601 D56 3.07654 0.00001 0.00086 0.00056 0.00142 3.07796 D57 -0.06920 0.00001 0.00077 0.00053 0.00131 -0.06789 D58 0.00287 0.00000 -0.00012 0.00004 -0.00009 0.00279 D59 3.14032 -0.00000 -0.00021 0.00001 -0.00020 3.14012 D60 0.01132 0.00000 -0.00038 0.00011 -0.00027 0.01105 D61 3.13958 -0.00000 -0.00009 -0.00004 -0.00013 3.13945 D62 -3.09857 -0.00000 -0.00044 -0.00001 -0.00045 -3.09902 D63 0.02969 -0.00000 -0.00015 -0.00016 -0.00031 0.02938 D64 0.00376 -0.00000 0.00005 -0.00004 0.00001 0.00377 D65 3.14128 -0.00000 0.00017 -0.00003 0.00014 3.14142 D66 -3.12437 -0.00000 -0.00024 0.00011 -0.00013 -3.12450 D67 0.01315 -0.00000 -0.00012 0.00012 0.00000 0.01315 D68 -0.01547 0.00001 0.00025 -0.00003 0.00022 -0.01525 D69 3.13747 0.00000 0.00004 -0.00000 0.00004 3.13751 D70 3.13020 0.00000 0.00012 -0.00004 0.00008 3.13028 D71 -0.00005 -0.00000 -0.00008 -0.00001 -0.00010 -0.00014 D72 0.01222 -0.00000 -0.00021 0.00003 -0.00018 0.01204 D73 -3.12520 -0.00000 -0.00012 0.00006 -0.00006 -3.12526 D74 -3.14062 0.00000 -0.00001 0.00001 -0.00000 -3.14062 D75 0.00515 0.00000 0.00008 0.00003 0.00012 0.00526 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.032186 0.001800 NO RMS Displacement 0.007544 0.001200 NO Predicted change in Energy=-2.743252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081035 -0.288297 -0.019247 2 6 0 -0.071846 0.126665 1.450503 3 6 0 1.252139 0.430338 2.110581 4 6 0 2.388173 0.655856 1.425960 5 6 0 2.445241 0.595661 -0.089850 6 6 0 1.056640 0.647052 -0.740756 7 1 0 1.135731 0.387664 -1.803537 8 1 0 0.673376 1.675673 -0.693366 9 1 0 2.962589 -0.329683 -0.393040 10 1 0 3.065113 1.424451 -0.457518 11 7 0 3.642700 0.954699 1.990431 12 1 0 4.425183 0.641031 1.430388 13 6 0 3.974167 1.225203 3.323801 14 6 0 3.143108 1.977396 4.173789 15 6 0 3.552087 2.272072 5.473070 16 6 0 4.790731 1.843198 5.954028 17 6 0 5.626228 1.111532 5.107838 18 6 0 5.222768 0.799310 3.812299 19 1 0 5.875683 0.215342 3.166189 20 1 0 6.596777 0.770370 5.459210 21 1 0 5.100789 2.077904 6.968091 22 1 0 2.894602 2.856582 6.111929 23 1 0 2.195634 2.352118 3.804816 24 1 0 1.262731 0.455322 3.195778 25 1 0 -0.738912 1.002645 1.517271 26 1 0 -0.582260 -0.668922 2.010743 27 1 0 0.464211 -1.317156 -0.069846 28 1 0 -0.895603 -0.287496 -0.518852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534839 0.000000 3 C 2.534579 1.510251 0.000000 4 C 2.881482 2.516414 1.345414 0.000000 5 C 2.525043 2.988038 2.508530 1.518077 0.000000 6 C 1.532076 2.519106 2.866236 2.543170 1.534449 7 H 2.180137 3.480680 3.916081 3.474217 2.166749 8 H 2.159277 2.747900 3.122170 2.910687 2.161056 9 H 2.905992 3.579762 3.125923 2.147091 1.102649 10 H 3.468473 3.894265 3.297009 2.143939 1.098323 11 N 4.274261 3.843828 2.450341 1.407755 2.427012 12 H 4.672978 4.526394 3.251963 2.037069 2.496668 13 C 5.350059 4.591977 3.084339 2.537978 3.793013 14 C 5.664911 4.601894 3.197808 3.141172 4.535948 15 C 6.983498 5.823806 4.470802 4.510649 5.914519 16 C 7.899654 6.846377 5.412013 5.261698 6.601979 17 C 7.680865 6.842084 5.346048 4.924314 6.115616 18 C 6.503926 5.836392 4.335652 3.708116 4.794048 19 H 6.631637 6.190682 4.747388 3.922394 4.744930 20 H 8.578413 7.807344 6.316177 5.830314 6.932376 21 H 8.922989 7.810715 6.412642 6.332119 7.685279 22 H 7.442966 6.162885 4.959347 5.201728 6.616325 23 H 5.105564 3.954352 2.730174 2.928026 4.279704 24 H 3.505105 2.221508 1.085536 2.106915 3.494764 25 H 2.167886 1.103076 2.154956 3.147580 3.589890 26 H 2.169261 1.098794 2.140878 3.304615 3.895821 27 H 1.099062 2.164124 2.903245 3.135576 2.753861 28 H 1.097008 2.174503 3.470159 3.931335 3.482133 6 7 8 9 10 6 C 0.000000 7 H 1.096832 0.000000 8 H 1.098726 1.762163 0.000000 9 H 2.169691 2.416919 3.058128 0.000000 10 H 2.172219 2.570838 2.416431 1.758310 0.000000 11 N 3.773823 4.582643 4.066873 2.791617 2.558658 12 H 4.007616 4.619844 4.433607 2.531079 2.455143 13 C 5.036550 5.920116 5.218790 4.154018 3.894156 14 C 5.502355 6.502710 5.466243 5.119681 4.664851 15 C 6.890542 7.895491 6.831368 6.444214 6.010614 16 C 7.758501 8.698127 7.821031 6.953330 6.652897 17 C 7.436594 8.273793 7.648723 6.279469 6.134364 18 C 6.173339 6.957796 6.462661 4.905906 4.824688 19 H 6.218823 6.869862 6.640235 4.631553 4.742626 20 H 8.315522 9.094887 8.588390 6.976121 6.921571 21 H 8.822063 9.773436 8.857861 8.034590 7.727267 22 H 7.430977 8.476071 7.255372 7.243724 6.725899 23 H 4.986660 6.036232 4.796716 5.040067 4.447927 24 H 3.946584 5.001385 4.118499 4.047884 4.187405 25 H 2.906740 3.862674 2.708217 4.373271 4.306776 26 H 3.462445 4.314695 3.792881 4.296418 4.876253 27 H 2.158519 2.522505 3.064237 2.705818 3.798866 28 H 2.175747 2.496512 2.519163 3.860473 4.315298 11 12 13 14 15 11 N 0.000000 12 H 1.012085 0.000000 13 C 1.400327 2.032162 0.000000 14 C 2.462225 3.309960 1.406746 0.000000 15 C 3.724574 4.445882 2.427642 1.393638 0.000000 16 C 4.221078 4.694906 2.822551 2.429387 1.396243 17 C 3.698270 3.897116 2.434136 2.790708 2.404643 18 C 2.416601 2.516881 1.406777 2.417343 2.778194 19 H 2.629690 2.301774 2.158802 3.403977 3.866645 20 H 4.559931 4.578641 3.412467 3.877763 3.394914 21 H 5.307043 5.760833 3.908610 3.413318 2.161312 22 H 4.600386 5.400756 3.405953 2.142687 1.087235 23 H 2.709017 3.679214 2.159744 1.083636 2.151614 24 H 2.714128 3.626595 2.821523 2.609413 3.705104 25 H 4.407346 5.177470 5.052345 4.803885 5.972643 26 H 4.526239 5.208385 5.106158 5.055703 6.142473 27 H 4.416884 4.666315 5.504563 6.003249 7.289818 28 H 5.332518 5.742166 6.385053 6.592557 7.889009 16 17 18 19 20 16 C 0.000000 17 C 1.396219 0.000000 18 C 2.421438 1.392366 0.000000 19 H 3.405743 2.152995 1.088474 0.000000 20 H 2.158149 1.087115 2.145007 2.466978 0.000000 21 H 1.086069 2.161134 3.407155 4.303959 2.494864 22 H 2.155733 3.393402 3.865362 4.953825 4.299351 23 H 3.407733 3.873745 3.402177 4.303071 4.960747 24 H 4.688383 4.809022 4.022477 4.619285 5.802967 25 H 7.139208 7.308832 6.391410 6.862335 8.330976 26 H 7.122449 7.162914 6.252972 6.619819 8.093334 27 H 8.061865 7.704113 6.495717 6.488798 8.516841 28 H 8.875384 8.726466 7.574595 7.725457 9.643239 21 22 23 24 25 21 H 0.000000 22 H 2.491308 0.000000 23 H 4.303653 2.462887 0.000000 24 H 5.620837 4.114971 2.199789 0.000000 25 H 8.060380 6.144134 3.957966 2.668992 0.000000 26 H 8.026045 6.429422 4.479070 2.464188 1.749911 27 H 9.086080 7.844822 5.610205 3.800475 3.057437 28 H 9.879583 8.259427 5.934426 4.359892 2.415536 26 27 28 26 H 0.000000 27 H 2.417470 0.000000 28 H 2.577309 1.763774 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.824307 0.463239 -0.490742 2 6 0 2.706310 1.514540 -0.466661 3 6 0 1.331287 0.899877 -0.355493 4 6 0 1.115630 -0.371556 0.028031 5 6 0 2.252851 -1.320986 0.359496 6 6 0 3.585788 -0.596529 0.589654 7 1 0 4.404851 -1.325696 0.611834 8 1 0 3.567380 -0.110678 1.574950 9 1 0 2.363581 -2.048774 -0.461417 10 1 0 1.982731 -1.905642 1.249174 11 7 0 -0.142945 -0.988322 0.159790 12 1 0 -0.125492 -1.986509 -0.006448 13 6 0 -1.421388 -0.423268 0.074870 14 6 0 -1.722942 0.850294 0.590659 15 6 0 -3.027597 1.337368 0.537148 16 6 0 -4.060073 0.574972 -0.012615 17 6 0 -3.768431 -0.696794 -0.509589 18 6 0 -2.466322 -1.188661 -0.474045 19 1 0 -2.247452 -2.175379 -0.878100 20 1 0 -4.556870 -1.309992 -0.938742 21 1 0 -5.073750 0.963079 -0.049736 22 1 0 -3.238250 2.323509 0.943634 23 1 0 -0.942132 1.439822 1.056555 24 1 0 0.489587 1.536084 -0.610775 25 1 0 2.877956 2.214047 0.368805 26 1 0 2.755505 2.131089 -1.374844 27 1 0 3.845272 -0.024473 -1.475442 28 1 0 4.801179 0.942789 -0.352257 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2916217 0.3814192 0.3447129 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 741.0585464104 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000326 0.000028 0.000326 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -521.052631554 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003257 -0.000001172 -0.000001689 2 6 0.000003650 -0.000006139 0.000008013 3 6 -0.000026707 -0.000002231 0.000008627 4 6 0.000055212 0.000012358 -0.000017590 5 6 0.000001307 -0.000007873 0.000022623 6 6 -0.000001507 0.000000974 -0.000001610 7 1 0.000000742 0.000001140 -0.000003713 8 1 0.000000797 -0.000002938 0.000001876 9 1 -0.000000666 0.000001714 -0.000002421 10 1 0.000001910 0.000001619 -0.000006295 11 7 -0.000044577 -0.000020948 0.000010683 12 1 0.000005307 0.000023631 0.000002119 13 6 -0.000011481 -0.000006776 -0.000032026 14 6 0.000012232 0.000008019 0.000009374 15 6 -0.000003517 -0.000001174 -0.000003711 16 6 0.000002715 0.000000221 0.000001993 17 6 -0.000001577 0.000000891 -0.000001210 18 6 0.000007744 -0.000006507 0.000013939 19 1 -0.000003151 -0.000001685 -0.000000212 20 1 0.000000913 0.000000000 0.000000492 21 1 -0.000000677 -0.000000903 0.000000092 22 1 -0.000000772 0.000000401 -0.000000373 23 1 -0.000003919 -0.000002373 -0.000001892 24 1 0.000010095 0.000001839 -0.000000884 25 1 -0.000000634 0.000001847 -0.000003976 26 1 -0.000001872 0.000003346 0.000000045 27 1 0.000000890 0.000002880 0.000001346 28 1 0.000000803 -0.000000160 -0.000003618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055212 RMS 0.000011063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036411 RMS 0.000005073 Search for a local minimum. Step number 12 out of a maximum of 165 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 7 8 9 10 11 12 DE= -2.78D-06 DEPred=-2.74D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 7.1352D-01 1.1488D-01 Trust test= 1.02D+00 RLast= 3.83D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00251 0.00323 0.00571 0.01025 0.01176 Eigenvalues --- 0.01383 0.01714 0.01852 0.02036 0.02060 Eigenvalues --- 0.02102 0.02132 0.02148 0.02163 0.02171 Eigenvalues --- 0.02205 0.02332 0.02955 0.03124 0.04201 Eigenvalues --- 0.04251 0.04899 0.05247 0.05710 0.05937 Eigenvalues --- 0.07395 0.07965 0.08024 0.09243 0.09406 Eigenvalues --- 0.09454 0.11785 0.12264 0.15220 0.15762 Eigenvalues --- 0.15991 0.15995 0.16000 0.16001 0.16203 Eigenvalues --- 0.18728 0.19074 0.21309 0.21935 0.22029 Eigenvalues --- 0.23028 0.23190 0.24036 0.27954 0.28091 Eigenvalues --- 0.28220 0.30401 0.31108 0.32078 0.33376 Eigenvalues --- 0.33777 0.33799 0.33831 0.33928 0.34030 Eigenvalues --- 0.34040 0.34136 0.34997 0.35102 0.35130 Eigenvalues --- 0.35145 0.35276 0.36236 0.40848 0.42042 Eigenvalues --- 0.43966 0.45302 0.45384 0.45735 0.46697 Eigenvalues --- 0.46845 0.53247 0.58439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.67127665D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27002 -0.13418 -0.23731 0.10147 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029820 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90042 0.00000 -0.00002 0.00002 0.00001 2.90043 R2 2.89520 0.00000 -0.00001 0.00001 0.00001 2.89521 R3 2.07693 -0.00000 0.00000 -0.00001 -0.00001 2.07692 R4 2.07304 0.00000 -0.00000 0.00001 0.00000 2.07305 R5 2.85396 -0.00000 0.00002 -0.00001 0.00001 2.85397 R6 2.08451 0.00000 0.00001 -0.00000 0.00000 2.08452 R7 2.07642 -0.00000 -0.00001 0.00000 -0.00000 2.07642 R8 2.54246 0.00002 0.00000 0.00003 0.00003 2.54249 R9 2.05137 -0.00000 -0.00000 0.00000 0.00000 2.05137 R10 2.86875 -0.00001 -0.00001 -0.00001 -0.00002 2.86873 R11 2.66027 -0.00004 -0.00006 -0.00005 -0.00011 2.66016 R12 2.89969 0.00000 -0.00001 0.00002 0.00001 2.89970 R13 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 R14 2.07553 0.00000 0.00000 0.00001 0.00001 2.07554 R15 2.07271 0.00000 -0.00000 0.00001 0.00001 2.07272 R16 2.07629 -0.00000 0.00000 -0.00001 -0.00001 2.07628 R17 1.91256 -0.00000 -0.00002 -0.00000 -0.00002 1.91254 R18 2.64623 -0.00002 -0.00003 -0.00000 -0.00004 2.64620 R19 2.65836 0.00000 0.00004 -0.00001 0.00003 2.65839 R20 2.65842 0.00001 -0.00005 0.00005 0.00000 2.65842 R21 2.63359 -0.00000 -0.00004 0.00001 -0.00003 2.63357 R22 2.04777 0.00000 0.00000 0.00000 0.00001 2.04778 R23 2.63852 0.00000 0.00004 -0.00002 0.00003 2.63854 R24 2.05458 0.00000 -0.00000 0.00000 0.00000 2.05458 R25 2.63847 -0.00000 -0.00004 0.00001 -0.00002 2.63845 R26 2.05237 -0.00000 0.00000 -0.00000 -0.00000 2.05237 R27 2.63119 -0.00000 0.00004 -0.00002 0.00002 2.63121 R28 2.05435 0.00000 -0.00000 0.00000 0.00000 2.05435 R29 2.05692 -0.00000 -0.00001 0.00000 -0.00000 2.05691 A1 1.92766 0.00000 -0.00003 0.00000 -0.00002 1.92763 A2 1.90912 -0.00000 0.00001 -0.00003 -0.00002 1.90910 A3 1.92542 0.00000 -0.00000 0.00004 0.00004 1.92546 A4 1.90480 -0.00000 0.00002 -0.00002 0.00001 1.90480 A5 1.93050 -0.00000 -0.00002 0.00000 -0.00002 1.93048 A6 1.86513 0.00000 0.00001 -0.00000 0.00001 1.86514 A7 1.96662 -0.00000 -0.00003 -0.00000 -0.00003 1.96659 A8 1.91017 -0.00000 0.00000 -0.00005 -0.00005 1.91012 A9 1.91639 0.00000 0.00000 0.00004 0.00004 1.91643 A10 1.92199 0.00000 0.00004 -0.00001 0.00003 1.92202 A11 1.90707 0.00000 -0.00002 0.00003 0.00001 1.90708 A12 1.83715 -0.00000 0.00001 -0.00001 0.00000 1.83715 A13 2.15500 0.00000 -0.00002 0.00002 -0.00001 2.15499 A14 2.03769 0.00001 -0.00001 0.00006 0.00006 2.03774 A15 2.09047 -0.00001 0.00003 -0.00008 -0.00005 2.09042 A16 2.13316 -0.00000 0.00002 -0.00002 0.00000 2.13317 A17 2.19446 -0.00001 0.00002 -0.00008 -0.00006 2.19440 A18 1.95551 0.00001 -0.00004 0.00010 0.00006 1.95556 A19 1.96949 -0.00000 0.00004 0.00000 0.00004 1.96953 A20 1.90230 0.00000 -0.00002 0.00002 0.00000 1.90231 A21 1.90239 0.00000 -0.00004 0.00006 0.00002 1.90241 A22 1.91352 -0.00000 0.00004 -0.00005 -0.00001 1.91352 A23 1.92140 -0.00000 -0.00002 -0.00002 -0.00003 1.92136 A24 1.85086 -0.00000 -0.00001 -0.00002 -0.00003 1.85083 A25 1.93483 0.00000 0.00004 -0.00001 0.00003 1.93486 A26 1.93677 0.00000 -0.00001 0.00003 0.00002 1.93679 A27 1.90616 -0.00000 -0.00001 -0.00003 -0.00004 1.90612 A28 1.91543 -0.00000 -0.00003 0.00004 0.00001 1.91544 A29 1.90575 -0.00000 0.00002 -0.00004 -0.00001 1.90574 A30 1.86329 0.00000 -0.00001 -0.00000 -0.00001 1.86329 A31 1.98375 0.00001 0.00005 0.00005 0.00010 1.98385 A32 2.25719 0.00001 0.00003 0.00007 0.00010 2.25728 A33 1.98642 -0.00001 0.00007 -0.00005 0.00001 1.98643 A34 2.13979 0.00001 -0.00006 0.00006 -0.00000 2.13979 A35 2.07402 0.00000 0.00003 -0.00001 0.00002 2.07404 A36 2.06736 -0.00001 0.00003 -0.00005 -0.00002 2.06734 A37 2.09787 0.00000 -0.00001 0.00002 0.00001 2.09788 A38 2.08944 -0.00000 -0.00005 0.00000 -0.00004 2.08939 A39 2.09545 0.00000 0.00006 -0.00003 0.00003 2.09548 A40 2.11359 0.00000 -0.00001 0.00001 -0.00000 2.11359 A41 2.07605 -0.00000 0.00004 -0.00002 0.00002 2.07607 A42 2.09347 -0.00000 -0.00003 0.00001 -0.00002 2.09346 A43 2.07494 -0.00000 0.00001 -0.00001 0.00000 2.07494 A44 2.10425 0.00000 -0.00003 0.00002 -0.00001 2.10424 A45 2.10399 0.00000 0.00002 -0.00000 0.00001 2.10400 A46 2.10369 -0.00000 0.00000 -0.00000 0.00000 2.10369 A47 2.09763 0.00000 0.00001 -0.00001 0.00001 2.09764 A48 2.08181 -0.00000 -0.00002 0.00001 -0.00001 2.08180 A49 2.10877 0.00000 -0.00003 0.00003 0.00000 2.10877 A50 2.08139 -0.00000 0.00003 -0.00004 -0.00001 2.08139 A51 2.09301 0.00000 -0.00000 0.00001 0.00000 2.09302 D1 -0.78778 0.00000 -0.00018 0.00001 -0.00017 -0.78795 D2 1.35693 0.00000 -0.00016 -0.00003 -0.00019 1.35675 D3 -2.91783 -0.00000 -0.00014 -0.00005 -0.00019 -2.91802 D4 1.30901 0.00000 -0.00016 -0.00002 -0.00019 1.30882 D5 -2.82947 -0.00000 -0.00014 -0.00007 -0.00020 -2.82967 D6 -0.82105 -0.00000 -0.00012 -0.00009 -0.00020 -0.82125 D7 -2.92739 0.00000 -0.00014 -0.00002 -0.00016 -2.92754 D8 -0.78268 0.00000 -0.00011 -0.00006 -0.00017 -0.78285 D9 1.22574 -0.00000 -0.00009 -0.00008 -0.00017 1.22557 D10 1.05563 0.00000 0.00000 -0.00000 -0.00000 1.05562 D11 -3.09438 0.00000 -0.00002 0.00007 0.00005 -3.09434 D12 -1.04494 -0.00000 -0.00004 0.00007 0.00003 -1.04491 D13 -1.04375 0.00000 -0.00001 0.00004 0.00003 -1.04372 D14 1.08942 0.00000 -0.00003 0.00011 0.00008 1.08950 D15 3.13887 0.00000 -0.00005 0.00011 0.00006 3.13893 D16 -3.09092 0.00000 -0.00003 0.00005 0.00002 -3.09090 D17 -0.95775 0.00000 -0.00005 0.00012 0.00007 -0.95768 D18 1.09170 0.00000 -0.00007 0.00012 0.00005 1.09175 D19 0.28447 0.00000 0.00013 0.00004 0.00017 0.28464 D20 -2.84936 -0.00000 0.00020 0.00000 0.00020 -2.84916 D21 -1.85362 0.00000 0.00012 0.00011 0.00023 -1.85339 D22 1.29574 0.00000 0.00019 0.00007 0.00026 1.29600 D23 2.41978 0.00000 0.00010 0.00011 0.00020 2.41998 D24 -0.71405 0.00000 0.00017 0.00007 0.00024 -0.71381 D25 -0.02285 -0.00000 0.00014 -0.00011 0.00003 -0.02281 D26 3.13064 -0.00000 0.00012 -0.00001 0.00011 3.13075 D27 3.11076 0.00000 0.00007 -0.00007 -0.00000 3.11076 D28 -0.01894 0.00000 0.00005 0.00003 0.00008 -0.01886 D29 0.27831 -0.00000 -0.00033 0.00012 -0.00021 0.27810 D30 -1.85186 0.00000 -0.00039 0.00016 -0.00023 -1.85209 D31 2.41860 -0.00000 -0.00036 0.00014 -0.00021 2.41839 D32 -2.87370 -0.00000 -0.00031 0.00003 -0.00029 -2.87398 D33 1.27932 -0.00000 -0.00038 0.00007 -0.00030 1.27901 D34 -0.73341 -0.00000 -0.00034 0.00005 -0.00029 -0.73369 D35 2.62935 0.00001 0.00044 0.00041 0.00086 2.63020 D36 -0.13270 0.00000 -0.00001 0.00017 0.00016 -0.13253 D37 -0.50139 0.00001 0.00042 0.00051 0.00093 -0.50046 D38 3.01975 0.00001 -0.00003 0.00027 0.00024 3.01999 D39 -0.78665 0.00000 0.00025 -0.00006 0.00018 -0.78646 D40 -2.93221 -0.00000 0.00026 -0.00013 0.00013 -2.93208 D41 1.31416 0.00000 0.00027 -0.00013 0.00014 1.31430 D42 1.33720 0.00000 0.00028 -0.00007 0.00021 1.33741 D43 -0.80837 0.00000 0.00028 -0.00013 0.00015 -0.80821 D44 -2.84518 0.00000 0.00030 -0.00013 0.00017 -2.84502 D45 -2.91627 -0.00000 0.00029 -0.00013 0.00015 -2.91612 D46 1.22135 -0.00000 0.00029 -0.00020 0.00010 1.22144 D47 -0.81546 -0.00000 0.00031 -0.00020 0.00011 -0.81536 D48 -0.66667 -0.00000 0.00000 -0.00021 -0.00020 -0.66687 D49 2.54424 -0.00000 -0.00005 -0.00014 -0.00019 2.54405 D50 2.85494 -0.00001 -0.00045 -0.00047 -0.00091 2.85403 D51 -0.21733 -0.00001 -0.00050 -0.00040 -0.00090 -0.21823 D52 -3.08670 0.00000 -0.00006 0.00008 0.00002 -3.08668 D53 0.02348 0.00000 -0.00006 0.00010 0.00005 0.02353 D54 -0.01417 0.00000 -0.00001 0.00001 0.00001 -0.01417 D55 3.09601 0.00000 -0.00000 0.00004 0.00004 3.09604 D56 3.07796 -0.00000 0.00002 -0.00007 -0.00005 3.07792 D57 -0.06789 -0.00000 0.00004 -0.00010 -0.00006 -0.06795 D58 0.00279 -0.00000 -0.00002 -0.00001 -0.00003 0.00275 D59 3.14012 -0.00000 -0.00001 -0.00004 -0.00005 3.14007 D60 0.01105 0.00000 0.00002 0.00000 0.00003 0.01107 D61 3.13945 0.00000 0.00000 -0.00001 -0.00001 3.13944 D62 -3.09902 -0.00000 0.00002 -0.00002 -0.00000 -3.09903 D63 0.02938 -0.00000 0.00000 -0.00004 -0.00004 0.02934 D64 0.00377 -0.00000 -0.00001 -0.00002 -0.00003 0.00373 D65 3.14142 0.00000 0.00002 -0.00002 -0.00001 3.14141 D66 -3.12450 -0.00000 0.00001 -0.00001 0.00000 -3.12450 D67 0.01315 0.00000 0.00004 -0.00001 0.00003 0.01317 D68 -0.01525 0.00000 -0.00002 0.00003 0.00001 -0.01524 D69 3.13751 0.00000 0.00000 0.00001 0.00001 3.13752 D70 3.13028 -0.00000 -0.00005 0.00003 -0.00002 3.13027 D71 -0.00014 -0.00000 -0.00002 0.00001 -0.00001 -0.00015 D72 0.01204 0.00000 0.00004 -0.00001 0.00003 0.01207 D73 -3.12526 0.00000 0.00002 0.00002 0.00004 -3.12522 D74 -3.14062 0.00000 0.00002 0.00001 0.00002 -3.14060 D75 0.00526 0.00000 0.00000 0.00004 0.00004 0.00530 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001829 0.001800 NO RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.279480D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081135 -0.288553 -0.019173 2 6 0 -0.071884 0.126772 1.450463 3 6 0 1.252066 0.430588 2.110556 4 6 0 2.388120 0.656100 1.425934 5 6 0 2.445227 0.595791 -0.089861 6 6 0 1.056641 0.646774 -0.740848 7 1 0 1.135824 0.387187 -1.803579 8 1 0 0.673190 1.675331 -0.693690 9 1 0 2.962828 -0.329436 -0.392969 10 1 0 3.064894 1.424704 -0.457617 11 7 0 3.642558 0.954927 1.990467 12 1 0 4.425137 0.641999 1.430167 13 6 0 3.974091 1.225264 3.323832 14 6 0 3.143152 1.977512 4.173914 15 6 0 3.552191 2.272043 5.473194 16 6 0 4.790816 1.842996 5.954085 17 6 0 5.626188 1.111282 5.107834 18 6 0 5.222644 0.799172 3.812282 19 1 0 5.875446 0.215128 3.166131 20 1 0 6.596710 0.769977 5.459147 21 1 0 5.100921 2.077603 6.968157 22 1 0 2.894812 2.856598 6.112120 23 1 0 2.195709 2.352346 3.804964 24 1 0 1.262687 0.455664 3.195750 25 1 0 -0.738942 1.002787 1.516897 26 1 0 -0.582372 -0.668638 2.010881 27 1 0 0.464488 -1.317357 -0.069462 28 1 0 -0.895457 -0.288034 -0.518871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534842 0.000000 3 C 2.534559 1.510255 0.000000 4 C 2.881472 2.516428 1.345430 0.000000 5 C 2.525073 2.988047 2.508538 1.518069 0.000000 6 C 1.532079 2.519091 2.866258 2.543200 1.534456 7 H 2.180160 3.480685 3.916101 3.474236 2.166768 8 H 2.159246 2.747828 3.122223 2.910777 2.161049 9 H 2.906122 3.579922 3.126016 2.147086 1.102647 10 H 3.468473 3.894198 3.296988 2.143954 1.098330 11 N 4.274182 3.843765 2.450267 1.407697 2.427003 12 H 4.672994 4.526486 3.252077 2.037071 2.496531 13 C 5.349994 4.591962 3.084311 2.537966 3.793015 14 C 5.665066 4.602051 3.197910 3.141273 4.536081 15 C 6.983622 5.823956 4.470891 4.510725 5.914623 16 C 7.899647 6.846451 5.412058 5.261732 6.602015 17 C 7.680713 6.842050 5.346024 4.924293 6.115577 18 C 6.503715 5.836295 4.335576 3.708053 4.793968 19 H 6.631282 6.190482 4.747242 3.922268 4.744765 20 H 8.578181 7.807267 6.316128 5.830267 6.932290 21 H 8.922988 7.810800 6.412693 6.332155 7.685317 22 H 7.443219 6.163139 4.959502 5.201852 6.616491 23 H 5.105859 3.954597 2.730319 2.928150 4.279885 24 H 3.505090 2.221549 1.085536 2.106899 3.494750 25 H 2.167856 1.103078 2.154983 3.147536 3.589743 26 H 2.169292 1.098792 2.140886 3.304681 3.895928 27 H 1.099057 2.164111 2.903113 3.135459 2.753885 28 H 1.097010 2.174537 3.470181 3.931353 3.482150 6 7 8 9 10 6 C 0.000000 7 H 1.096838 0.000000 8 H 1.098721 1.762158 0.000000 9 H 2.169690 2.416881 3.058098 0.000000 10 H 2.172205 2.570869 2.416360 1.758296 0.000000 11 N 3.773858 4.582666 4.067041 2.791485 2.558808 12 H 4.007505 4.619700 4.433470 2.530980 2.454918 13 C 5.036645 5.920176 5.219099 4.153836 3.894326 14 C 5.502661 6.502993 5.466771 5.119662 4.665061 15 C 6.890833 7.895754 6.831922 6.444137 6.010820 16 C 7.758682 8.698259 7.821501 6.953136 6.653097 17 C 7.436640 8.273773 7.649054 6.279171 6.134550 18 C 6.173313 6.957710 6.462892 4.905575 4.824854 19 H 6.218656 6.869617 6.640322 4.631100 4.742766 20 H 8.315497 9.094779 8.588665 6.975749 6.921741 21 H 8.822257 9.773579 8.858359 8.034391 7.727470 22 H 7.431377 8.476457 7.256035 7.243730 6.726120 23 H 4.987070 6.036636 4.797323 5.040146 4.448101 24 H 3.946617 5.001407 4.118596 4.047933 4.187371 25 H 2.906592 3.862548 2.707975 4.373272 4.306494 26 H 3.462469 4.314750 3.792800 4.296742 4.876281 27 H 2.158522 2.522564 3.064213 2.705984 3.798905 28 H 2.175737 2.496498 2.519131 3.860561 4.315276 11 12 13 14 15 11 N 0.000000 12 H 1.012072 0.000000 13 C 1.400307 2.032143 0.000000 14 C 2.462220 3.309868 1.406761 0.000000 15 C 3.724560 4.445800 2.427653 1.393625 0.000000 16 C 4.221070 4.694885 2.822563 2.429383 1.396256 17 C 3.698272 3.897176 2.434148 2.790704 2.404645 18 C 2.416597 2.516980 1.406777 2.417344 2.778199 19 H 2.629692 2.301996 2.158795 3.403977 3.866646 20 H 4.559931 4.578732 3.412475 3.877761 3.394922 21 H 5.307035 5.760813 3.908622 3.413308 2.161316 22 H 4.600381 5.400651 3.405972 2.142687 1.087235 23 H 2.708977 3.679035 2.159733 1.083639 2.151623 24 H 2.713992 3.626719 2.821418 2.609400 3.705105 25 H 4.407278 5.177394 5.052444 4.804214 5.973032 26 H 4.526192 5.208661 5.106081 5.055724 6.142461 27 H 4.416640 4.666338 5.504242 6.003136 7.289632 28 H 5.332477 5.742163 6.385056 6.592821 7.889259 16 17 18 19 20 16 C 0.000000 17 C 1.396207 0.000000 18 C 2.421438 1.392377 0.000000 19 H 3.405740 2.153006 1.088472 0.000000 20 H 2.158144 1.087117 2.145012 2.466983 0.000000 21 H 1.086069 2.161130 3.407161 4.303964 2.494871 22 H 2.155736 3.393396 3.865367 4.953827 4.299351 23 H 3.407747 3.873745 3.402167 4.303055 4.960749 24 H 4.688368 4.808954 4.022358 4.619121 5.802892 25 H 7.139525 7.309000 6.391460 6.862253 8.331106 26 H 7.122382 7.162783 6.252817 6.619597 8.093168 27 H 8.061518 7.703624 6.495204 6.488146 8.516257 28 H 8.875481 8.726382 7.574435 7.725124 9.643063 21 22 23 24 25 21 H 0.000000 22 H 2.491295 0.000000 23 H 4.303664 2.462921 0.000000 24 H 5.620834 4.115037 2.199789 0.000000 25 H 8.060735 6.144661 3.958376 2.669159 0.000000 26 H 8.025973 6.429484 4.479153 2.464186 1.749913 27 H 9.085721 7.844764 5.610261 3.800307 3.057425 28 H 9.879695 8.259836 5.934852 4.359941 2.415588 26 27 28 26 H 0.000000 27 H 2.417556 0.000000 28 H 2.577310 1.763782 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.824232 0.463204 -0.491047 2 6 0 2.706316 1.514587 -0.466566 3 6 0 1.331284 0.899960 -0.355252 4 6 0 1.115639 -0.371494 0.028262 5 6 0 2.252866 -1.320950 0.359595 6 6 0 3.585933 -0.596596 0.589370 7 1 0 4.404955 -1.325824 0.611331 8 1 0 3.567834 -0.110748 1.574668 9 1 0 2.363355 -2.048866 -0.461234 10 1 0 1.982929 -1.905486 1.249416 11 7 0 -0.142915 -0.988176 0.160000 12 1 0 -0.125468 -1.986479 -0.005463 13 6 0 -1.421371 -0.423220 0.074936 14 6 0 -1.723093 0.850304 0.590763 15 6 0 -3.027760 1.337289 0.537128 16 6 0 -4.060133 0.574831 -0.012777 17 6 0 -3.768345 -0.696873 -0.509791 18 6 0 -2.466191 -1.188645 -0.474151 19 1 0 -2.247195 -2.175303 -0.878276 20 1 0 -4.556688 -1.310114 -0.939061 21 1 0 -5.073830 0.962877 -0.049984 22 1 0 -3.238549 2.323387 0.943648 23 1 0 -0.942347 1.439846 1.056756 24 1 0 0.489536 1.536145 -0.610431 25 1 0 2.878204 2.213893 0.369022 26 1 0 2.755365 2.131331 -1.374621 27 1 0 3.844838 -0.024450 -1.475778 28 1 0 4.801202 0.942636 -0.352818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2916416 0.3814132 0.3447106 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 741.0579365888 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000004 -0.000000 -0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -521.052631591 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000977 -0.000003200 -0.000000660 2 6 0.000004099 0.000000276 0.000004836 3 6 -0.000019229 0.000000052 0.000000105 4 6 0.000019891 0.000001850 -0.000009227 5 6 0.000004463 -0.000006123 0.000013368 6 6 -0.000002991 0.000004198 0.000002752 7 1 0.000001927 0.000000240 0.000000898 8 1 0.000000053 0.000000753 0.000000422 9 1 0.000000005 -0.000000434 0.000000429 10 1 0.000001772 0.000001051 -0.000004163 11 7 -0.000018778 -0.000009654 -0.000003257 12 1 0.000006402 0.000012332 -0.000001129 13 6 -0.000009688 0.000006505 -0.000004375 14 6 0.000009091 -0.000002930 -0.000006891 15 6 0.000005155 -0.000000786 0.000006283 16 6 -0.000008928 0.000004436 0.000002366 17 6 0.000002232 -0.000004401 -0.000010375 18 6 0.000006388 -0.000003701 0.000014371 19 1 -0.000001666 -0.000001277 -0.000000938 20 1 -0.000000297 0.000000113 0.000000870 21 1 0.000000350 -0.000000647 -0.000000013 22 1 -0.000001799 -0.000000162 -0.000001285 23 1 -0.000003371 -0.000000193 0.000000730 24 1 0.000004574 -0.000000323 -0.000001526 25 1 -0.000000716 0.000001660 -0.000000749 26 1 -0.000001497 0.000000815 -0.000002123 27 1 0.000000719 -0.000000591 -0.000000421 28 1 0.000000860 0.000000140 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019891 RMS 0.000005745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013068 RMS 0.000002695 Search for a local minimum. Step number 13 out of a maximum of 165 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 7 8 9 10 11 12 13 DE= -3.74D-08 DEPred=-2.28D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 2.18D-03 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.00317 0.00569 0.00644 0.01116 Eigenvalues --- 0.01200 0.01720 0.01841 0.02036 0.02070 Eigenvalues --- 0.02107 0.02130 0.02150 0.02164 0.02171 Eigenvalues --- 0.02215 0.02324 0.02954 0.03129 0.04224 Eigenvalues --- 0.04280 0.04898 0.05255 0.05707 0.05946 Eigenvalues --- 0.07407 0.07962 0.08037 0.09244 0.09304 Eigenvalues --- 0.09454 0.11824 0.12262 0.14815 0.15656 Eigenvalues --- 0.15976 0.15995 0.16000 0.16004 0.16053 Eigenvalues --- 0.18667 0.18963 0.21293 0.21995 0.22016 Eigenvalues --- 0.23014 0.23223 0.24088 0.27956 0.28115 Eigenvalues --- 0.28162 0.30258 0.31255 0.32109 0.33371 Eigenvalues --- 0.33774 0.33814 0.33857 0.33926 0.34038 Eigenvalues --- 0.34080 0.34102 0.34976 0.35068 0.35130 Eigenvalues --- 0.35147 0.35276 0.36236 0.40723 0.42044 Eigenvalues --- 0.44344 0.45077 0.45387 0.46077 0.46807 Eigenvalues --- 0.47112 0.52446 0.58849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.12983673D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.19410 -1.27577 0.01935 0.06232 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00034017 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90043 -0.00000 0.00001 -0.00002 -0.00000 2.90043 R2 2.89521 0.00000 0.00001 -0.00001 0.00000 2.89521 R3 2.07692 0.00000 -0.00001 0.00001 0.00000 2.07692 R4 2.07305 -0.00000 0.00000 -0.00001 -0.00000 2.07305 R5 2.85397 -0.00001 -0.00000 -0.00001 -0.00002 2.85395 R6 2.08452 0.00000 0.00001 0.00000 0.00001 2.08452 R7 2.07642 -0.00000 -0.00001 0.00000 -0.00000 2.07641 R8 2.54249 0.00001 0.00005 -0.00000 0.00004 2.54254 R9 2.05137 -0.00000 -0.00000 -0.00000 -0.00001 2.05136 R10 2.86873 -0.00001 -0.00004 -0.00002 -0.00006 2.86867 R11 2.66016 -0.00001 -0.00012 0.00004 -0.00009 2.66007 R12 2.89970 0.00000 0.00002 -0.00002 0.00000 2.89970 R13 2.08370 0.00000 -0.00001 0.00001 0.00000 2.08370 R14 2.07554 0.00000 0.00002 0.00000 0.00002 2.07556 R15 2.07272 -0.00000 0.00001 -0.00002 -0.00000 2.07272 R16 2.07628 0.00000 -0.00001 0.00001 0.00000 2.07628 R17 1.91254 0.00000 -0.00002 0.00001 -0.00001 1.91253 R18 2.64620 -0.00000 -0.00006 0.00005 -0.00001 2.64619 R19 2.65839 -0.00001 0.00001 -0.00002 -0.00000 2.65839 R20 2.65842 0.00001 0.00004 -0.00003 0.00001 2.65843 R21 2.63357 0.00000 -0.00001 -0.00000 -0.00001 2.63356 R22 2.04778 0.00000 0.00001 0.00001 0.00001 2.04779 R23 2.63854 -0.00000 0.00000 0.00000 0.00000 2.63854 R24 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R25 2.63845 0.00001 -0.00000 0.00000 0.00000 2.63845 R26 2.05237 -0.00000 -0.00000 0.00000 -0.00000 2.05237 R27 2.63121 -0.00001 -0.00001 0.00000 -0.00001 2.63121 R28 2.05435 0.00000 0.00000 -0.00000 0.00000 2.05435 R29 2.05691 0.00000 -0.00000 0.00000 -0.00000 2.05691 A1 1.92763 -0.00000 -0.00003 -0.00001 -0.00004 1.92759 A2 1.90910 0.00000 -0.00002 0.00003 0.00001 1.90911 A3 1.92546 -0.00000 0.00005 -0.00004 0.00001 1.92547 A4 1.90480 -0.00000 0.00000 0.00002 0.00002 1.90482 A5 1.93048 0.00000 -0.00002 0.00001 -0.00001 1.93047 A6 1.86514 -0.00000 0.00002 -0.00000 0.00001 1.86516 A7 1.96659 -0.00000 -0.00004 -0.00000 -0.00004 1.96655 A8 1.91012 0.00000 -0.00006 0.00004 -0.00003 1.91010 A9 1.91643 -0.00000 0.00005 -0.00005 0.00001 1.91644 A10 1.92202 0.00000 0.00002 0.00000 0.00002 1.92204 A11 1.90708 0.00000 0.00003 0.00001 0.00004 1.90712 A12 1.83715 -0.00000 0.00000 0.00000 0.00000 1.83715 A13 2.15499 0.00000 0.00001 0.00001 0.00001 2.15501 A14 2.03774 0.00000 0.00008 -0.00003 0.00005 2.03779 A15 2.09042 -0.00001 -0.00009 0.00003 -0.00006 2.09036 A16 2.13317 0.00000 -0.00001 0.00000 -0.00000 2.13316 A17 2.19440 -0.00000 -0.00008 0.00007 -0.00001 2.19440 A18 1.95556 0.00000 0.00008 -0.00007 0.00001 1.95557 A19 1.96953 -0.00000 0.00001 -0.00004 -0.00003 1.96950 A20 1.90231 0.00000 0.00002 -0.00003 -0.00001 1.90230 A21 1.90241 0.00000 0.00006 -0.00000 0.00006 1.90247 A22 1.91352 0.00000 -0.00003 0.00005 0.00002 1.91353 A23 1.92136 -0.00000 -0.00003 0.00001 -0.00003 1.92133 A24 1.85083 -0.00000 -0.00003 0.00002 -0.00001 1.85082 A25 1.93486 0.00000 0.00001 -0.00002 -0.00001 1.93485 A26 1.93679 -0.00000 0.00003 -0.00003 0.00001 1.93680 A27 1.90612 -0.00000 -0.00004 0.00005 0.00000 1.90613 A28 1.91544 -0.00000 0.00002 -0.00004 -0.00003 1.91541 A29 1.90574 0.00000 -0.00002 0.00003 0.00001 1.90575 A30 1.86329 0.00000 -0.00000 0.00001 0.00001 1.86329 A31 1.98385 0.00001 0.00008 0.00003 0.00012 1.98396 A32 2.25728 -0.00000 0.00011 -0.00008 0.00004 2.25732 A33 1.98643 -0.00000 -0.00007 0.00007 -0.00000 1.98643 A34 2.13979 0.00000 0.00006 -0.00006 0.00000 2.13979 A35 2.07404 -0.00000 -0.00001 0.00002 0.00001 2.07405 A36 2.06734 -0.00000 -0.00005 0.00004 -0.00001 2.06733 A37 2.09788 0.00000 0.00003 -0.00001 0.00001 2.09790 A38 2.08939 0.00000 -0.00002 0.00000 -0.00002 2.08938 A39 2.09548 -0.00000 -0.00001 0.00001 0.00001 2.09549 A40 2.11359 0.00000 0.00001 -0.00002 -0.00001 2.11358 A41 2.07607 -0.00000 -0.00001 0.00001 0.00000 2.07607 A42 2.09346 0.00000 0.00000 0.00001 0.00001 2.09346 A43 2.07494 -0.00000 -0.00001 0.00002 0.00001 2.07494 A44 2.10424 0.00000 0.00001 -0.00001 -0.00000 2.10424 A45 2.10400 -0.00000 0.00000 -0.00001 -0.00000 2.10400 A46 2.10369 -0.00000 0.00000 -0.00001 -0.00000 2.10368 A47 2.09764 -0.00000 0.00000 0.00000 0.00000 2.09765 A48 2.08180 0.00000 -0.00000 0.00000 0.00000 2.08180 A49 2.10877 0.00000 0.00003 -0.00002 0.00000 2.10878 A50 2.08139 -0.00000 -0.00003 0.00001 -0.00002 2.08136 A51 2.09302 0.00000 0.00001 0.00001 0.00002 2.09304 D1 -0.78795 0.00000 -0.00015 0.00005 -0.00009 -0.78804 D2 1.35675 -0.00000 -0.00020 0.00008 -0.00011 1.35663 D3 -2.91802 -0.00000 -0.00020 0.00008 -0.00012 -2.91814 D4 1.30882 0.00000 -0.00018 0.00008 -0.00010 1.30873 D5 -2.82967 -0.00000 -0.00023 0.00011 -0.00011 -2.82979 D6 -0.82125 -0.00000 -0.00023 0.00011 -0.00012 -0.82138 D7 -2.92754 0.00000 -0.00014 0.00007 -0.00007 -2.92761 D8 -0.78285 0.00000 -0.00019 0.00010 -0.00009 -0.78294 D9 1.22557 -0.00000 -0.00019 0.00010 -0.00009 1.22547 D10 1.05562 0.00000 0.00004 0.00007 0.00011 1.05574 D11 -3.09434 0.00000 0.00009 -0.00001 0.00008 -3.09426 D12 -1.04491 0.00000 0.00008 0.00001 0.00010 -1.04481 D13 -1.04372 0.00000 0.00008 0.00004 0.00012 -1.04361 D14 1.08950 -0.00000 0.00014 -0.00005 0.00008 1.08959 D15 3.13893 -0.00000 0.00013 -0.00002 0.00010 3.13903 D16 -3.09090 0.00000 0.00007 0.00002 0.00009 -3.09081 D17 -0.95768 -0.00000 0.00012 -0.00006 0.00006 -0.95761 D18 1.09175 -0.00000 0.00011 -0.00004 0.00008 1.09183 D19 0.28464 0.00000 0.00018 -0.00010 0.00008 0.28472 D20 -2.84916 0.00000 0.00018 -0.00008 0.00011 -2.84905 D21 -1.85339 0.00000 0.00027 -0.00015 0.00012 -1.85327 D22 1.29600 0.00000 0.00028 -0.00012 0.00015 1.29615 D23 2.41998 -0.00000 0.00024 -0.00016 0.00009 2.42007 D24 -0.71381 -0.00000 0.00025 -0.00013 0.00012 -0.71369 D25 -0.02281 -0.00000 -0.00006 0.00003 -0.00004 -0.02285 D26 3.13075 -0.00000 0.00005 -0.00005 0.00000 3.13076 D27 3.11076 -0.00000 -0.00007 0.00000 -0.00007 3.11069 D28 -0.01886 -0.00000 0.00005 -0.00008 -0.00003 -0.01889 D29 0.27810 0.00000 -0.00007 0.00009 0.00002 0.27812 D30 -1.85209 0.00000 -0.00005 0.00008 0.00002 -1.85207 D31 2.41839 -0.00000 -0.00006 0.00007 0.00001 2.41839 D32 -2.87398 0.00000 -0.00018 0.00016 -0.00001 -2.87399 D33 1.27901 0.00000 -0.00016 0.00015 -0.00001 1.27900 D34 -0.73369 -0.00000 -0.00017 0.00014 -0.00003 -0.73372 D35 2.63020 0.00001 0.00077 0.00020 0.00097 2.63117 D36 -0.13253 0.00000 0.00037 0.00010 0.00047 -0.13206 D37 -0.50046 0.00001 0.00088 0.00012 0.00100 -0.49946 D38 3.01999 0.00000 0.00048 0.00003 0.00051 3.02050 D39 -0.78646 -0.00000 0.00007 -0.00014 -0.00006 -0.78653 D40 -2.93208 -0.00000 0.00001 -0.00006 -0.00005 -2.93214 D41 1.31430 0.00000 0.00001 -0.00007 -0.00006 1.31424 D42 1.33741 -0.00000 0.00008 -0.00016 -0.00008 1.33733 D43 -0.80821 -0.00000 0.00002 -0.00009 -0.00007 -0.80828 D44 -2.84502 0.00000 0.00003 -0.00010 -0.00007 -2.84509 D45 -2.91612 -0.00000 0.00001 -0.00011 -0.00010 -2.91622 D46 1.22144 -0.00000 -0.00005 -0.00003 -0.00009 1.22136 D47 -0.81536 -0.00000 -0.00005 -0.00004 -0.00009 -0.81545 D48 -0.66687 -0.00000 -0.00036 -0.00003 -0.00039 -0.66726 D49 2.54405 -0.00000 -0.00031 -0.00017 -0.00048 2.54357 D50 2.85403 -0.00000 -0.00079 -0.00012 -0.00090 2.85312 D51 -0.21823 -0.00001 -0.00074 -0.00026 -0.00100 -0.21923 D52 -3.08668 -0.00000 0.00007 -0.00012 -0.00005 -3.08673 D53 0.02353 0.00000 0.00009 -0.00007 0.00002 0.02355 D54 -0.01417 0.00000 0.00002 0.00002 0.00004 -0.01412 D55 3.09604 0.00000 0.00005 0.00006 0.00011 3.09615 D56 3.07792 0.00000 -0.00009 0.00009 0.00000 3.07792 D57 -0.06795 0.00000 -0.00010 0.00009 -0.00002 -0.06797 D58 0.00275 -0.00000 -0.00004 -0.00004 -0.00009 0.00267 D59 3.14007 -0.00000 -0.00006 -0.00004 -0.00010 3.13997 D60 0.01107 0.00000 0.00002 0.00001 0.00002 0.01110 D61 3.13944 0.00000 -0.00001 0.00001 0.00000 3.13944 D62 -3.09903 -0.00000 -0.00001 -0.00004 -0.00004 -3.09907 D63 0.02934 -0.00000 -0.00003 -0.00003 -0.00006 0.02927 D64 0.00373 -0.00000 -0.00003 -0.00001 -0.00005 0.00369 D65 3.14141 -0.00000 -0.00000 -0.00002 -0.00002 3.14138 D66 -3.12450 -0.00000 -0.00001 -0.00002 -0.00003 -3.12453 D67 0.01317 -0.00000 0.00002 -0.00003 -0.00000 0.01317 D68 -0.01524 0.00000 0.00001 -0.00001 0.00000 -0.01524 D69 3.13752 0.00000 0.00001 0.00003 0.00004 3.13756 D70 3.13027 -0.00000 -0.00002 -0.00000 -0.00002 3.13025 D71 -0.00015 0.00000 -0.00002 0.00003 0.00002 -0.00014 D72 0.01207 0.00000 0.00003 0.00004 0.00006 0.01213 D73 -3.12522 0.00000 0.00005 0.00004 0.00008 -3.12514 D74 -3.14060 0.00000 0.00003 0.00000 0.00003 -3.14057 D75 0.00530 0.00000 0.00004 0.00000 0.00005 0.00534 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002396 0.001800 NO RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.548822D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081256 -0.288809 -0.019060 2 6 0 -0.071895 0.126869 1.450461 3 6 0 1.252009 0.430908 2.110522 4 6 0 2.388087 0.656390 1.425884 5 6 0 2.445253 0.595766 -0.089862 6 6 0 1.056668 0.646511 -0.740873 7 1 0 1.135914 0.386755 -1.803556 8 1 0 0.673102 1.675034 -0.693889 9 1 0 2.962932 -0.329489 -0.392750 10 1 0 3.064855 1.424644 -0.457835 11 7 0 3.642439 0.955403 1.990394 12 1 0 4.425141 0.643267 1.429832 13 6 0 3.974030 1.225507 3.323789 14 6 0 3.143194 1.977720 4.173998 15 6 0 3.552254 2.271972 5.473331 16 6 0 4.790830 1.842692 5.954147 17 6 0 5.626100 1.110984 5.107786 18 6 0 5.222501 0.799113 3.812197 19 1 0 5.875172 0.215009 3.165969 20 1 0 6.596565 0.769469 5.459054 21 1 0 5.100968 2.077098 6.968254 22 1 0 2.894944 2.856504 6.112350 23 1 0 2.195774 2.352693 3.805112 24 1 0 1.262667 0.456164 3.195709 25 1 0 -0.738997 1.002878 1.516601 26 1 0 -0.582404 -0.668414 2.011036 27 1 0 0.464763 -1.317570 -0.069076 28 1 0 -0.895302 -0.288538 -0.518824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534841 0.000000 3 C 2.534517 1.510246 0.000000 4 C 2.881447 2.516448 1.345453 0.000000 5 C 2.525068 2.988059 2.508525 1.518035 0.000000 6 C 1.532079 2.519053 2.866199 2.543149 1.534456 7 H 2.180165 3.480657 3.916048 3.474179 2.166748 8 H 2.159249 2.747740 3.122131 2.910712 2.161061 9 H 2.906090 3.579926 3.125993 2.147053 1.102647 10 H 3.468474 3.894229 3.297026 2.143975 1.098340 11 N 4.274107 3.843732 2.450241 1.407650 2.426945 12 H 4.673049 4.526636 3.252261 2.037100 2.496334 13 C 5.349905 4.591936 3.084283 2.537943 3.792987 14 C 5.665188 4.602185 3.197990 3.141374 4.536235 15 C 6.983680 5.824037 4.470920 4.510789 5.914748 16 C 7.899530 6.846410 5.412008 5.261715 6.602015 17 C 7.680447 6.841904 5.345911 4.924204 6.115455 18 C 6.503423 5.836124 4.335444 3.707932 4.793801 19 H 6.630815 6.190182 4.747022 3.922050 4.744445 20 H 8.577816 7.807055 6.315977 5.830140 6.932102 21 H 8.922868 7.810758 6.412642 6.332140 7.685322 22 H 7.443388 6.163299 4.959575 5.201958 6.616691 23 H 5.106174 3.954870 2.730491 2.928336 4.280170 24 H 3.505061 2.221572 1.085533 2.106879 3.494707 25 H 2.167839 1.103082 2.154994 3.147529 3.589695 26 H 2.169294 1.098790 2.140906 3.304743 3.895976 27 H 1.099058 2.164117 2.903029 3.135379 2.753838 28 H 1.097009 2.174545 3.470160 3.931338 3.482141 6 7 8 9 10 6 C 0.000000 7 H 1.096836 0.000000 8 H 1.098723 1.762164 0.000000 9 H 2.169702 2.416893 3.058123 0.000000 10 H 2.172192 2.570796 2.416381 1.758296 0.000000 11 N 3.773783 4.582584 4.066965 2.791425 2.558831 12 H 4.007316 4.619481 4.433117 2.531030 2.454428 13 C 5.036637 5.920141 5.219189 4.153672 3.894475 14 C 5.502878 6.503191 5.467110 5.119658 4.665395 15 C 6.891038 7.895937 6.832309 6.444052 6.011177 16 C 7.758743 8.698282 7.821775 6.952890 6.653365 17 C 7.436548 8.273628 7.649168 6.278799 6.134696 18 C 6.173159 6.957508 6.462900 4.905199 4.824925 19 H 6.218326 6.869224 6.640158 4.630561 4.742684 20 H 8.315327 9.094541 8.588723 6.975285 6.921835 21 H 8.822334 9.773615 8.858672 8.034130 7.727758 22 H 7.431688 8.476757 7.256537 7.243722 6.726546 23 H 4.987444 6.037000 4.797787 5.040305 4.448516 24 H 3.946560 5.001353 4.118519 4.047863 4.187388 25 H 2.906476 3.862427 2.707782 4.373226 4.306458 26 H 3.462454 4.314755 3.792712 4.296798 4.876343 27 H 2.158535 2.522615 3.064225 2.705904 3.798862 28 H 2.175732 2.496477 2.519158 3.860511 4.315270 11 12 13 14 15 11 N 0.000000 12 H 1.012068 0.000000 13 C 1.400304 2.032137 0.000000 14 C 2.462216 3.309774 1.406758 0.000000 15 C 3.724559 4.445728 2.427656 1.393621 0.000000 16 C 4.221069 4.694867 2.822563 2.429375 1.396258 17 C 3.698277 3.897231 2.434152 2.790701 2.404653 18 C 2.416607 2.517089 1.406781 2.417340 2.778201 19 H 2.629688 2.302209 2.158786 3.403966 3.866649 20 H 4.559938 4.578825 3.412479 3.877759 3.394930 21 H 5.307033 5.760793 3.908621 3.413300 2.161316 22 H 4.600376 5.400546 3.405973 2.142685 1.087235 23 H 2.708959 3.678882 2.159726 1.083645 2.151629 24 H 2.713916 3.626923 2.821309 2.609323 3.704987 25 H 4.407235 5.177372 5.052536 4.804528 5.973370 26 H 4.526203 5.209013 5.106011 5.055740 6.142373 27 H 4.416497 4.666498 5.503974 6.003050 7.289423 28 H 5.332416 5.742180 6.385014 6.593023 7.889416 16 17 18 19 20 16 C 0.000000 17 C 1.396209 0.000000 18 C 2.421434 1.392374 0.000000 19 H 3.405744 2.153013 1.088471 0.000000 20 H 2.158148 1.087117 2.145010 2.466997 0.000000 21 H 1.086069 2.161130 3.407156 4.303969 2.494873 22 H 2.155743 3.393406 3.865369 4.953829 4.299362 23 H 3.407751 3.873750 3.402166 4.303042 4.960754 24 H 4.688217 4.808781 4.022183 4.618901 5.802703 25 H 7.139754 7.309087 6.391459 6.862098 8.331140 26 H 7.122178 7.162516 6.252579 6.619260 8.092832 27 H 8.061099 7.703062 6.494667 6.487437 8.515571 28 H 8.875448 8.726172 7.574183 7.724673 9.642742 21 22 23 24 25 21 H 0.000000 22 H 2.491302 0.000000 23 H 4.303670 2.462928 0.000000 24 H 5.620683 4.114943 2.199746 0.000000 25 H 8.060996 6.145109 3.958808 2.669262 0.000000 26 H 8.025744 6.429446 4.479293 2.464226 1.749916 27 H 9.085273 7.844661 5.610398 3.800211 3.057432 28 H 9.879667 8.260129 5.935257 4.359950 2.415604 26 27 28 26 H 0.000000 27 H 2.417609 0.000000 28 H 2.577286 1.763790 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.824111 0.463211 -0.491362 2 6 0 2.706269 1.514660 -0.466471 3 6 0 1.331255 0.900054 -0.354941 4 6 0 1.115641 -0.371448 0.028514 5 6 0 2.252883 -1.320955 0.359496 6 6 0 3.586004 -0.596632 0.589057 7 1 0 4.405001 -1.325892 0.610817 8 1 0 3.568112 -0.110829 1.574383 9 1 0 2.363170 -2.048783 -0.461438 10 1 0 1.983176 -1.905603 1.249325 11 7 0 -0.142868 -0.988076 0.160430 12 1 0 -0.125443 -1.986507 -0.004229 13 6 0 -1.421345 -0.423205 0.075158 14 6 0 -1.723241 0.850287 0.590955 15 6 0 -3.027913 1.337221 0.537058 16 6 0 -4.060138 0.574718 -0.013066 17 6 0 -3.768183 -0.696950 -0.510082 18 6 0 -2.466008 -1.188640 -0.474224 19 1 0 -2.246845 -2.175234 -0.878414 20 1 0 -4.556404 -1.310208 -0.939554 21 1 0 -5.073848 0.962709 -0.050459 22 1 0 -3.238827 2.323300 0.943560 23 1 0 -0.942595 1.439872 1.057075 24 1 0 0.489439 1.536223 -0.609922 25 1 0 2.878403 2.213807 0.369205 26 1 0 2.755166 2.131559 -1.374427 27 1 0 3.844408 -0.024372 -1.476136 28 1 0 4.801154 0.942553 -0.353349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2916040 0.3814177 0.3447153 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 741.0605117313 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000000 -0.000010 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -521.052631608 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000267 0.000001107 -0.000000872 2 6 0.000002035 -0.000000742 0.000000578 3 6 0.000003225 0.000002565 -0.000002116 4 6 -0.000005415 -0.000001989 0.000004625 5 6 0.000001263 -0.000000291 -0.000002989 6 6 0.000000753 -0.000001249 -0.000002595 7 1 0.000000302 0.000000376 -0.000000991 8 1 0.000001068 -0.000000523 0.000000400 9 1 -0.000001926 -0.000000163 -0.000000137 10 1 0.000000299 -0.000000440 -0.000000134 11 7 0.000002352 0.000000139 -0.000002899 12 1 -0.000000562 0.000001567 -0.000001633 13 6 -0.000005242 0.000003805 0.000013390 14 6 0.000000300 -0.000006246 -0.000013117 15 6 0.000007400 -0.000000030 0.000009043 16 6 -0.000009381 0.000004059 0.000000721 17 6 0.000002412 -0.000004026 -0.000006360 18 6 0.000003440 0.000000460 0.000004299 19 1 -0.000000267 0.000000360 -0.000000270 20 1 -0.000000758 0.000000377 0.000001307 21 1 0.000000422 -0.000000441 0.000000183 22 1 -0.000001149 -0.000000396 -0.000000709 23 1 0.000000772 0.000001702 0.000001531 24 1 -0.000001598 0.000000117 -0.000000044 25 1 0.000000443 0.000000155 0.000000495 26 1 -0.000000330 -0.000000442 -0.000000593 27 1 0.000000466 0.000000486 -0.000001040 28 1 -0.000000057 -0.000000295 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013390 RMS 0.000003295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007391 RMS 0.000001499 Search for a local minimum. Step number 14 out of a maximum of 165 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 7 8 9 10 11 12 13 14 DE= -1.68D-08 DEPred=-1.55D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 2.24D-03 DXMaxT set to 4.24D-01 ITU= 0 0 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00321 0.00508 0.00580 0.01092 Eigenvalues --- 0.01201 0.01752 0.01839 0.02034 0.02072 Eigenvalues --- 0.02109 0.02129 0.02152 0.02163 0.02171 Eigenvalues --- 0.02219 0.02311 0.02954 0.03130 0.04219 Eigenvalues --- 0.04293 0.04900 0.05254 0.05712 0.05949 Eigenvalues --- 0.07419 0.07964 0.08032 0.09230 0.09362 Eigenvalues --- 0.09455 0.11795 0.12261 0.14530 0.15740 Eigenvalues --- 0.15981 0.16000 0.16001 0.16005 0.16216 Eigenvalues --- 0.18670 0.18984 0.21593 0.22004 0.22064 Eigenvalues --- 0.22957 0.23193 0.24177 0.27958 0.28093 Eigenvalues --- 0.28145 0.30434 0.31169 0.31903 0.33369 Eigenvalues --- 0.33778 0.33813 0.33857 0.33935 0.34038 Eigenvalues --- 0.34082 0.34109 0.34933 0.35068 0.35130 Eigenvalues --- 0.35147 0.35276 0.36205 0.40710 0.42046 Eigenvalues --- 0.44412 0.44755 0.45424 0.46094 0.46799 Eigenvalues --- 0.46861 0.53855 0.59167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.05915842D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16916 -0.16916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90043 0.00000 -0.00000 0.00001 0.00001 2.90044 R2 2.89521 -0.00000 0.00000 0.00000 0.00000 2.89521 R3 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 R4 2.07305 0.00000 -0.00000 0.00000 0.00000 2.07305 R5 2.85395 -0.00000 -0.00000 -0.00000 -0.00000 2.85395 R6 2.08452 -0.00000 0.00000 -0.00000 0.00000 2.08452 R7 2.07641 0.00000 -0.00000 0.00000 0.00000 2.07641 R8 2.54254 -0.00000 0.00001 -0.00001 -0.00000 2.54253 R9 2.05136 0.00000 -0.00000 0.00000 -0.00000 2.05136 R10 2.86867 0.00001 -0.00001 0.00002 0.00001 2.86868 R11 2.66007 0.00000 -0.00001 0.00002 0.00000 2.66007 R12 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R13 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 R14 2.07556 -0.00000 0.00000 -0.00000 0.00000 2.07556 R15 2.07272 0.00000 -0.00000 0.00000 0.00000 2.07272 R16 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 R17 1.91253 0.00000 -0.00000 0.00000 -0.00000 1.91253 R18 2.64619 0.00001 -0.00000 0.00002 0.00002 2.64621 R19 2.65839 -0.00001 -0.00000 -0.00002 -0.00002 2.65837 R20 2.65843 0.00000 0.00000 0.00001 0.00001 2.65844 R21 2.63356 0.00001 -0.00000 0.00002 0.00001 2.63358 R22 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R23 2.63854 -0.00001 0.00000 -0.00001 -0.00001 2.63853 R24 2.05458 -0.00000 -0.00000 -0.00000 -0.00000 2.05458 R25 2.63845 0.00000 0.00000 0.00001 0.00001 2.63846 R26 2.05237 0.00000 -0.00000 0.00000 0.00000 2.05237 R27 2.63121 -0.00000 -0.00000 -0.00001 -0.00001 2.63120 R28 2.05435 -0.00000 0.00000 -0.00000 -0.00000 2.05435 R29 2.05691 0.00000 -0.00000 0.00000 0.00000 2.05691 A1 1.92759 0.00000 -0.00001 0.00002 0.00001 1.92760 A2 1.90911 0.00000 0.00000 -0.00000 0.00000 1.90911 A3 1.92547 -0.00000 0.00000 -0.00000 -0.00000 1.92547 A4 1.90482 -0.00000 0.00000 -0.00002 -0.00001 1.90481 A5 1.93047 0.00000 -0.00000 0.00001 0.00001 1.93048 A6 1.86516 -0.00000 0.00000 -0.00001 -0.00000 1.86515 A7 1.96655 0.00000 -0.00001 0.00002 0.00002 1.96657 A8 1.91010 0.00000 -0.00000 -0.00000 -0.00000 1.91009 A9 1.91644 -0.00000 0.00000 -0.00000 -0.00000 1.91644 A10 1.92204 -0.00000 0.00000 -0.00002 -0.00001 1.92202 A11 1.90712 -0.00000 0.00001 0.00000 0.00001 1.90713 A12 1.83715 0.00000 0.00000 -0.00000 -0.00000 1.83715 A13 2.15501 -0.00000 0.00000 0.00000 0.00000 2.15501 A14 2.03779 -0.00000 0.00001 -0.00001 -0.00000 2.03779 A15 2.09036 0.00000 -0.00001 0.00001 0.00000 2.09036 A16 2.13316 -0.00000 -0.00000 -0.00001 -0.00001 2.13316 A17 2.19440 0.00000 -0.00000 0.00000 0.00000 2.19440 A18 1.95557 0.00000 0.00000 0.00000 0.00001 1.95558 A19 1.96950 0.00000 -0.00000 0.00000 -0.00000 1.96950 A20 1.90230 0.00000 -0.00000 0.00000 0.00000 1.90231 A21 1.90247 -0.00000 0.00001 0.00000 0.00001 1.90249 A22 1.91353 -0.00000 0.00000 -0.00002 -0.00002 1.91351 A23 1.92133 -0.00000 -0.00000 0.00001 0.00000 1.92133 A24 1.85082 0.00000 -0.00000 0.00001 0.00000 1.85082 A25 1.93485 -0.00000 -0.00000 -0.00001 -0.00001 1.93484 A26 1.93680 0.00000 0.00000 0.00001 0.00001 1.93680 A27 1.90613 0.00000 0.00000 0.00000 0.00000 1.90613 A28 1.91541 0.00000 -0.00000 0.00001 0.00001 1.91542 A29 1.90575 -0.00000 0.00000 -0.00001 -0.00001 1.90575 A30 1.86329 -0.00000 0.00000 0.00000 0.00000 1.86330 A31 1.98396 -0.00000 0.00002 -0.00003 -0.00001 1.98396 A32 2.25732 0.00000 0.00001 -0.00001 -0.00000 2.25732 A33 1.98643 0.00000 -0.00000 -0.00000 -0.00000 1.98643 A34 2.13979 0.00000 0.00000 -0.00000 -0.00000 2.13979 A35 2.07405 -0.00000 0.00000 -0.00001 -0.00000 2.07405 A36 2.06733 0.00000 -0.00000 0.00000 0.00000 2.06734 A37 2.09790 -0.00000 0.00000 -0.00000 -0.00000 2.09790 A38 2.08938 0.00000 -0.00000 0.00001 0.00001 2.08939 A39 2.09549 -0.00000 0.00000 -0.00001 -0.00001 2.09548 A40 2.11358 -0.00000 -0.00000 0.00000 -0.00000 2.11358 A41 2.07607 -0.00000 0.00000 -0.00001 -0.00001 2.07606 A42 2.09346 0.00000 0.00000 0.00001 0.00001 2.09347 A43 2.07494 0.00000 0.00000 0.00000 0.00000 2.07494 A44 2.10424 0.00000 -0.00000 0.00001 0.00001 2.10424 A45 2.10400 -0.00000 -0.00000 -0.00001 -0.00001 2.10399 A46 2.10368 -0.00000 -0.00000 -0.00000 -0.00000 2.10368 A47 2.09765 -0.00000 0.00000 -0.00001 -0.00001 2.09764 A48 2.08180 0.00000 0.00000 0.00001 0.00001 2.08181 A49 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A50 2.08136 -0.00000 -0.00000 -0.00000 -0.00001 2.08136 A51 2.09304 0.00000 0.00000 0.00000 0.00001 2.09304 D1 -0.78804 0.00000 -0.00002 0.00007 0.00006 -0.78798 D2 1.35663 0.00000 -0.00002 0.00007 0.00005 1.35668 D3 -2.91814 0.00000 -0.00002 0.00006 0.00004 -2.91810 D4 1.30873 -0.00000 -0.00002 0.00006 0.00005 1.30877 D5 -2.82979 -0.00000 -0.00002 0.00006 0.00004 -2.82975 D6 -0.82138 -0.00000 -0.00002 0.00005 0.00003 -0.82135 D7 -2.92761 -0.00000 -0.00001 0.00006 0.00004 -2.92757 D8 -0.78294 -0.00000 -0.00001 0.00005 0.00003 -0.78290 D9 1.22547 -0.00000 -0.00002 0.00004 0.00002 1.22550 D10 1.05574 -0.00000 0.00002 -0.00003 -0.00001 1.05573 D11 -3.09426 -0.00000 0.00001 -0.00001 -0.00000 -3.09426 D12 -1.04481 0.00000 0.00002 -0.00001 0.00001 -1.04481 D13 -1.04361 -0.00000 0.00002 -0.00003 -0.00001 -1.04361 D14 1.08959 -0.00000 0.00001 -0.00001 0.00000 1.08959 D15 3.13903 0.00000 0.00002 -0.00001 0.00001 3.13904 D16 -3.09081 -0.00000 0.00002 -0.00002 -0.00000 -3.09081 D17 -0.95761 -0.00000 0.00001 -0.00000 0.00001 -0.95761 D18 1.09183 0.00000 0.00001 0.00000 0.00002 1.09185 D19 0.28472 -0.00000 0.00001 -0.00006 -0.00005 0.28467 D20 -2.84905 -0.00000 0.00002 -0.00008 -0.00006 -2.84911 D21 -1.85327 -0.00000 0.00002 -0.00006 -0.00004 -1.85331 D22 1.29615 -0.00000 0.00003 -0.00008 -0.00005 1.29610 D23 2.42007 -0.00000 0.00001 -0.00005 -0.00003 2.42004 D24 -0.71369 -0.00000 0.00002 -0.00007 -0.00005 -0.71374 D25 -0.02285 0.00000 -0.00001 -0.00002 -0.00003 -0.02288 D26 3.13076 0.00000 0.00000 -0.00001 -0.00001 3.13075 D27 3.11069 -0.00000 -0.00001 -0.00000 -0.00001 3.11067 D28 -0.01889 0.00000 -0.00001 0.00001 0.00000 -0.01889 D29 0.27812 0.00000 0.00000 0.00008 0.00008 0.27820 D30 -1.85207 0.00000 0.00000 0.00010 0.00011 -1.85196 D31 2.41839 0.00000 0.00000 0.00009 0.00009 2.41849 D32 -2.87399 0.00000 -0.00000 0.00007 0.00007 -2.87392 D33 1.27900 0.00000 -0.00000 0.00010 0.00009 1.27910 D34 -0.73372 0.00000 -0.00000 0.00008 0.00008 -0.73364 D35 2.63117 0.00000 0.00016 0.00000 0.00017 2.63133 D36 -0.13206 0.00000 0.00008 0.00013 0.00021 -0.13185 D37 -0.49946 0.00000 0.00017 0.00001 0.00018 -0.49928 D38 3.02050 0.00000 0.00009 0.00014 0.00022 3.02072 D39 -0.78653 0.00000 -0.00001 -0.00005 -0.00006 -0.78659 D40 -2.93214 -0.00000 -0.00001 -0.00006 -0.00007 -2.93221 D41 1.31424 -0.00000 -0.00001 -0.00006 -0.00007 1.31417 D42 1.33733 0.00000 -0.00001 -0.00006 -0.00007 1.33725 D43 -0.80828 -0.00000 -0.00001 -0.00007 -0.00008 -0.80836 D44 -2.84509 -0.00000 -0.00001 -0.00007 -0.00009 -2.84517 D45 -2.91622 -0.00000 -0.00002 -0.00006 -0.00008 -2.91630 D46 1.22136 -0.00000 -0.00001 -0.00007 -0.00009 1.22127 D47 -0.81545 -0.00000 -0.00002 -0.00008 -0.00009 -0.81554 D48 -0.66726 -0.00000 -0.00007 -0.00010 -0.00016 -0.66743 D49 2.54357 0.00000 -0.00008 -0.00005 -0.00013 2.54344 D50 2.85312 -0.00000 -0.00015 0.00003 -0.00012 2.85300 D51 -0.21923 0.00000 -0.00017 0.00008 -0.00009 -0.21931 D52 -3.08673 0.00000 -0.00001 0.00002 0.00001 -3.08671 D53 0.02355 -0.00000 0.00000 -0.00000 -0.00000 0.02355 D54 -0.01412 -0.00000 0.00001 -0.00003 -0.00002 -0.01414 D55 3.09615 -0.00000 0.00002 -0.00005 -0.00003 3.09612 D56 3.07792 -0.00000 0.00000 -0.00002 -0.00002 3.07790 D57 -0.06797 0.00000 -0.00000 -0.00001 -0.00002 -0.06798 D58 0.00267 0.00000 -0.00001 0.00003 0.00001 0.00268 D59 3.13997 0.00000 -0.00002 0.00003 0.00001 3.13998 D60 0.01110 0.00000 0.00000 0.00001 0.00001 0.01111 D61 3.13944 0.00000 0.00000 0.00000 0.00000 3.13945 D62 -3.09907 0.00000 -0.00001 0.00003 0.00003 -3.09905 D63 0.02927 0.00000 -0.00001 0.00003 0.00002 0.02929 D64 0.00369 0.00000 -0.00001 0.00001 0.00000 0.00369 D65 3.14138 -0.00000 -0.00000 -0.00001 -0.00001 3.14137 D66 -3.12453 0.00000 -0.00000 0.00001 0.00001 -3.12452 D67 0.01317 -0.00000 -0.00000 -0.00000 -0.00000 0.01317 D68 -0.01524 -0.00000 0.00000 -0.00001 -0.00001 -0.01525 D69 3.13756 -0.00000 0.00001 -0.00001 -0.00001 3.13755 D70 3.13025 0.00000 -0.00000 0.00001 0.00000 3.13025 D71 -0.00014 0.00000 0.00000 0.00000 0.00001 -0.00013 D72 0.01213 -0.00000 0.00001 -0.00001 -0.00000 0.01213 D73 -3.12514 -0.00000 0.00001 -0.00002 -0.00000 -3.12514 D74 -3.14057 -0.00000 0.00000 -0.00001 -0.00000 -3.14057 D75 0.00534 -0.00000 0.00001 -0.00001 -0.00000 0.00534 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.404011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5321 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,28) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5102 -DE/DX = 0.0 ! ! R6 R(2,25) 1.1031 -DE/DX = 0.0 ! ! R7 R(2,26) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3455 -DE/DX = 0.0 ! ! R9 R(3,24) 1.0855 -DE/DX = 0.0 ! ! R10 R(4,5) 1.518 -DE/DX = 0.0 ! ! R11 R(4,11) 1.4077 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5345 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1026 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0968 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0987 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0121 -DE/DX = 0.0 ! ! R18 R(11,13) 1.4003 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4068 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4068 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3936 -DE/DX = 0.0 ! ! R22 R(14,23) 1.0836 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3963 -DE/DX = 0.0 ! ! R24 R(15,22) 1.0872 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3962 -DE/DX = 0.0 ! ! R26 R(16,21) 1.0861 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3924 -DE/DX = 0.0 ! ! R28 R(17,20) 1.0871 -DE/DX = 0.0 ! ! R29 R(18,19) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4428 -DE/DX = 0.0 ! ! A2 A(2,1,27) 109.3839 -DE/DX = 0.0 ! ! A3 A(2,1,28) 110.3215 -DE/DX = 0.0 ! ! A4 A(6,1,27) 109.1381 -DE/DX = 0.0 ! ! A5 A(6,1,28) 110.6078 -DE/DX = 0.0 ! ! A6 A(27,1,28) 106.8656 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6751 -DE/DX = 0.0 ! ! A8 A(1,2,25) 109.4406 -DE/DX = 0.0 ! ! A9 A(1,2,26) 109.804 -DE/DX = 0.0 ! ! A10 A(3,2,25) 110.1246 -DE/DX = 0.0 ! ! A11 A(3,2,26) 109.2699 -DE/DX = 0.0 ! ! A12 A(25,2,26) 105.2612 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4728 -DE/DX = 0.0 ! ! A14 A(2,3,24) 116.7569 -DE/DX = 0.0 ! ! A15 A(4,3,24) 119.7688 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.2213 -DE/DX = 0.0 ! ! A17 A(3,4,11) 125.7296 -DE/DX = 0.0 ! ! A18 A(5,4,11) 112.0461 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.844 -DE/DX = 0.0 ! ! A20 A(4,5,9) 108.9939 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.0035 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.6374 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.0843 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.044 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8586 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.9703 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.2129 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.7452 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.1917 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.7589 -DE/DX = 0.0 ! ! A31 A(4,11,12) 113.6727 -DE/DX = 0.0 ! ! A32 A(4,11,13) 129.3349 -DE/DX = 0.0 ! ! A33 A(12,11,13) 113.814 -DE/DX = 0.0 ! ! A34 A(11,13,14) 122.6008 -DE/DX = 0.0 ! ! A35 A(11,13,18) 118.8344 -DE/DX = 0.0 ! ! A36 A(14,13,18) 118.4495 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.2006 -DE/DX = 0.0 ! ! A38 A(13,14,23) 119.7125 -DE/DX = 0.0 ! ! A39 A(15,14,23) 120.0625 -DE/DX = 0.0 ! ! A40 A(14,15,16) 121.0992 -DE/DX = 0.0 ! ! A41 A(14,15,22) 118.9498 -DE/DX = 0.0 ! ! A42 A(16,15,22) 119.9467 -DE/DX = 0.0 ! ! A43 A(15,16,17) 118.8854 -DE/DX = 0.0 ! ! A44 A(15,16,21) 120.5638 -DE/DX = 0.0 ! ! A45 A(17,16,21) 120.5504 -DE/DX = 0.0 ! ! A46 A(16,17,18) 120.5322 -DE/DX = 0.0 ! ! A47 A(16,17,20) 120.1863 -DE/DX = 0.0 ! ! A48 A(18,17,20) 119.2784 -DE/DX = 0.0 ! ! A49 A(13,18,17) 120.8241 -DE/DX = 0.0 ! ! A50 A(13,18,19) 119.2534 -DE/DX = 0.0 ! ! A51 A(17,18,19) 119.9221 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -45.1514 -DE/DX = 0.0 ! ! D2 D(6,1,2,25) 77.7294 -DE/DX = 0.0 ! ! D3 D(6,1,2,26) -167.1972 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) 74.9844 -DE/DX = 0.0 ! ! D5 D(27,1,2,25) -162.1348 -DE/DX = 0.0 ! ! D6 D(27,1,2,26) -47.0614 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -167.7398 -DE/DX = 0.0 ! ! D8 D(28,1,2,25) -44.859 -DE/DX = 0.0 ! ! D9 D(28,1,2,26) 70.2144 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 60.4892 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -177.2878 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -59.8635 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -59.7942 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 62.4288 -DE/DX = 0.0 ! ! D15 D(27,1,6,8) 179.8531 -DE/DX = 0.0 ! ! D16 D(28,1,6,5) -177.0901 -DE/DX = 0.0 ! ! D17 D(28,1,6,7) -54.8672 -DE/DX = 0.0 ! ! D18 D(28,1,6,8) 62.5572 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 16.313 -DE/DX = 0.0 ! ! D20 D(1,2,3,24) -163.2384 -DE/DX = 0.0 ! ! D21 D(25,2,3,4) -106.1844 -DE/DX = 0.0 ! ! D22 D(25,2,3,24) 74.2642 -DE/DX = 0.0 ! ! D23 D(26,2,3,4) 138.6598 -DE/DX = 0.0 ! ! D24 D(26,2,3,24) -40.8917 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.3093 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 179.3791 -DE/DX = 0.0 ! ! D27 D(24,3,4,5) 178.2293 -DE/DX = 0.0 ! ! D28 D(24,3,4,11) -1.0823 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 15.9352 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -106.1156 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) 138.5638 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -164.6677 -DE/DX = 0.0 ! ! D33 D(11,4,5,9) 73.2815 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) -42.0391 -DE/DX = 0.0 ! ! D35 D(3,4,11,12) 150.7548 -DE/DX = 0.0 ! ! D36 D(3,4,11,13) -7.5665 -DE/DX = 0.0 ! ! D37 D(5,4,11,12) -28.6168 -DE/DX = 0.0 ! ! D38 D(5,4,11,13) 173.0618 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -45.0647 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -167.9991 -DE/DX = 0.0 ! ! D41 D(4,5,6,8) 75.3006 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 76.6233 -DE/DX = 0.0 ! ! D43 D(9,5,6,7) -46.3111 -DE/DX = 0.0 ! ! D44 D(9,5,6,8) -163.0114 -DE/DX = 0.0 ! ! D45 D(10,5,6,1) -167.0871 -DE/DX = 0.0 ! ! D46 D(10,5,6,7) 69.9786 -DE/DX = 0.0 ! ! D47 D(10,5,6,8) -46.7217 -DE/DX = 0.0 ! ! D48 D(4,11,13,14) -38.2314 -DE/DX = 0.0 ! ! D49 D(4,11,13,18) 145.7359 -DE/DX = 0.0 ! ! D50 D(12,11,13,14) 163.4719 -DE/DX = 0.0 ! ! D51 D(12,11,13,18) -12.5608 -DE/DX = 0.0 ! ! D52 D(11,13,14,15) -176.8565 -DE/DX = 0.0 ! ! D53 D(11,13,14,23) 1.3492 -DE/DX = 0.0 ! ! D54 D(18,13,14,15) -0.8092 -DE/DX = 0.0 ! ! D55 D(18,13,14,23) 177.3965 -DE/DX = 0.0 ! ! D56 D(11,13,18,17) 176.3517 -DE/DX = 0.0 ! ! D57 D(11,13,18,19) -3.8942 -DE/DX = 0.0 ! ! D58 D(14,13,18,17) 0.1527 -DE/DX = 0.0 ! ! D59 D(14,13,18,19) 179.9068 -DE/DX = 0.0 ! ! D60 D(13,14,15,16) 0.6357 -DE/DX = 0.0 ! ! D61 D(13,14,15,22) 179.8767 -DE/DX = 0.0 ! ! D62 D(23,14,15,16) -177.5636 -DE/DX = 0.0 ! ! D63 D(23,14,15,22) 1.6773 -DE/DX = 0.0 ! ! D64 D(14,15,16,17) 0.2112 -DE/DX = 0.0 ! ! D65 D(14,15,16,21) 179.9881 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) -179.0222 -DE/DX = 0.0 ! ! D67 D(22,15,16,21) 0.7546 -DE/DX = 0.0 ! ! D68 D(15,16,17,18) -0.8733 -DE/DX = 0.0 ! ! D69 D(15,16,17,20) 179.769 -DE/DX = 0.0 ! ! D70 D(21,16,17,18) 179.3499 -DE/DX = 0.0 ! ! D71 D(21,16,17,20) -0.0079 -DE/DX = 0.0 ! ! D72 D(16,17,18,13) 0.6951 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) -179.0573 -DE/DX = 0.0 ! ! D74 D(20,17,18,13) -179.9413 -DE/DX = 0.0 ! ! D75 D(20,17,18,19) 0.3062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081256 -0.288809 -0.019060 2 6 0 -0.071895 0.126869 1.450461 3 6 0 1.252009 0.430908 2.110522 4 6 0 2.388087 0.656390 1.425884 5 6 0 2.445253 0.595766 -0.089862 6 6 0 1.056668 0.646511 -0.740873 7 1 0 1.135914 0.386755 -1.803556 8 1 0 0.673102 1.675034 -0.693889 9 1 0 2.962932 -0.329489 -0.392750 10 1 0 3.064855 1.424644 -0.457835 11 7 0 3.642439 0.955403 1.990394 12 1 0 4.425141 0.643267 1.429832 13 6 0 3.974030 1.225507 3.323789 14 6 0 3.143194 1.977720 4.173998 15 6 0 3.552254 2.271972 5.473331 16 6 0 4.790830 1.842692 5.954147 17 6 0 5.626100 1.110984 5.107786 18 6 0 5.222501 0.799113 3.812197 19 1 0 5.875172 0.215009 3.165969 20 1 0 6.596565 0.769469 5.459054 21 1 0 5.100968 2.077098 6.968254 22 1 0 2.894944 2.856504 6.112350 23 1 0 2.195774 2.352693 3.805112 24 1 0 1.262667 0.456164 3.195709 25 1 0 -0.738997 1.002878 1.516601 26 1 0 -0.582404 -0.668414 2.011036 27 1 0 0.464763 -1.317570 -0.069076 28 1 0 -0.895302 -0.288538 -0.518824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534841 0.000000 3 C 2.534517 1.510246 0.000000 4 C 2.881447 2.516448 1.345453 0.000000 5 C 2.525068 2.988059 2.508525 1.518035 0.000000 6 C 1.532079 2.519053 2.866199 2.543149 1.534456 7 H 2.180165 3.480657 3.916048 3.474179 2.166748 8 H 2.159249 2.747740 3.122131 2.910712 2.161061 9 H 2.906090 3.579926 3.125993 2.147053 1.102647 10 H 3.468474 3.894229 3.297026 2.143975 1.098340 11 N 4.274107 3.843732 2.450241 1.407650 2.426945 12 H 4.673049 4.526636 3.252261 2.037100 2.496334 13 C 5.349905 4.591936 3.084283 2.537943 3.792987 14 C 5.665188 4.602185 3.197990 3.141374 4.536235 15 C 6.983680 5.824037 4.470920 4.510789 5.914748 16 C 7.899530 6.846410 5.412008 5.261715 6.602015 17 C 7.680447 6.841904 5.345911 4.924204 6.115455 18 C 6.503423 5.836124 4.335444 3.707932 4.793801 19 H 6.630815 6.190182 4.747022 3.922050 4.744445 20 H 8.577816 7.807055 6.315977 5.830140 6.932102 21 H 8.922868 7.810758 6.412642 6.332140 7.685322 22 H 7.443388 6.163299 4.959575 5.201958 6.616691 23 H 5.106174 3.954870 2.730491 2.928336 4.280170 24 H 3.505061 2.221572 1.085533 2.106879 3.494707 25 H 2.167839 1.103082 2.154994 3.147529 3.589695 26 H 2.169294 1.098790 2.140906 3.304743 3.895976 27 H 1.099058 2.164117 2.903029 3.135379 2.753838 28 H 1.097009 2.174545 3.470160 3.931338 3.482141 6 7 8 9 10 6 C 0.000000 7 H 1.096836 0.000000 8 H 1.098723 1.762164 0.000000 9 H 2.169702 2.416893 3.058123 0.000000 10 H 2.172192 2.570796 2.416381 1.758296 0.000000 11 N 3.773783 4.582584 4.066965 2.791425 2.558831 12 H 4.007316 4.619481 4.433117 2.531030 2.454428 13 C 5.036637 5.920141 5.219189 4.153672 3.894475 14 C 5.502878 6.503191 5.467110 5.119658 4.665395 15 C 6.891038 7.895937 6.832309 6.444052 6.011177 16 C 7.758743 8.698282 7.821775 6.952890 6.653365 17 C 7.436548 8.273628 7.649168 6.278799 6.134696 18 C 6.173159 6.957508 6.462900 4.905199 4.824925 19 H 6.218326 6.869224 6.640158 4.630561 4.742684 20 H 8.315327 9.094541 8.588723 6.975285 6.921835 21 H 8.822334 9.773615 8.858672 8.034130 7.727758 22 H 7.431688 8.476757 7.256537 7.243722 6.726546 23 H 4.987444 6.037000 4.797787 5.040305 4.448516 24 H 3.946560 5.001353 4.118519 4.047863 4.187388 25 H 2.906476 3.862427 2.707782 4.373226 4.306458 26 H 3.462454 4.314755 3.792712 4.296798 4.876343 27 H 2.158535 2.522615 3.064225 2.705904 3.798862 28 H 2.175732 2.496477 2.519158 3.860511 4.315270 11 12 13 14 15 11 N 0.000000 12 H 1.012068 0.000000 13 C 1.400304 2.032137 0.000000 14 C 2.462216 3.309774 1.406758 0.000000 15 C 3.724559 4.445728 2.427656 1.393621 0.000000 16 C 4.221069 4.694867 2.822563 2.429375 1.396258 17 C 3.698277 3.897231 2.434152 2.790701 2.404653 18 C 2.416607 2.517089 1.406781 2.417340 2.778201 19 H 2.629688 2.302209 2.158786 3.403966 3.866649 20 H 4.559938 4.578825 3.412479 3.877759 3.394930 21 H 5.307033 5.760793 3.908621 3.413300 2.161316 22 H 4.600376 5.400546 3.405973 2.142685 1.087235 23 H 2.708959 3.678882 2.159726 1.083645 2.151629 24 H 2.713916 3.626923 2.821309 2.609323 3.704987 25 H 4.407235 5.177372 5.052536 4.804528 5.973370 26 H 4.526203 5.209013 5.106011 5.055740 6.142373 27 H 4.416497 4.666498 5.503974 6.003050 7.289423 28 H 5.332416 5.742180 6.385014 6.593023 7.889416 16 17 18 19 20 16 C 0.000000 17 C 1.396209 0.000000 18 C 2.421434 1.392374 0.000000 19 H 3.405744 2.153013 1.088471 0.000000 20 H 2.158148 1.087117 2.145010 2.466997 0.000000 21 H 1.086069 2.161130 3.407156 4.303969 2.494873 22 H 2.155743 3.393406 3.865369 4.953829 4.299362 23 H 3.407751 3.873750 3.402166 4.303042 4.960754 24 H 4.688217 4.808781 4.022183 4.618901 5.802703 25 H 7.139754 7.309087 6.391459 6.862098 8.331140 26 H 7.122178 7.162516 6.252579 6.619260 8.092832 27 H 8.061099 7.703062 6.494667 6.487437 8.515571 28 H 8.875448 8.726172 7.574183 7.724673 9.642742 21 22 23 24 25 21 H 0.000000 22 H 2.491302 0.000000 23 H 4.303670 2.462928 0.000000 24 H 5.620683 4.114943 2.199746 0.000000 25 H 8.060996 6.145109 3.958808 2.669262 0.000000 26 H 8.025744 6.429446 4.479293 2.464226 1.749916 27 H 9.085273 7.844661 5.610398 3.800211 3.057432 28 H 9.879667 8.260129 5.935257 4.359950 2.415604 26 27 28 26 H 0.000000 27 H 2.417609 0.000000 28 H 2.577286 1.763790 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.824111 0.463211 -0.491362 2 6 0 2.706269 1.514660 -0.466471 3 6 0 1.331255 0.900054 -0.354941 4 6 0 1.115641 -0.371448 0.028514 5 6 0 2.252883 -1.320955 0.359496 6 6 0 3.586004 -0.596632 0.589057 7 1 0 4.405001 -1.325892 0.610817 8 1 0 3.568112 -0.110829 1.574383 9 1 0 2.363170 -2.048783 -0.461438 10 1 0 1.983176 -1.905603 1.249325 11 7 0 -0.142868 -0.988076 0.160430 12 1 0 -0.125443 -1.986507 -0.004229 13 6 0 -1.421345 -0.423205 0.075158 14 6 0 -1.723241 0.850287 0.590955 15 6 0 -3.027913 1.337221 0.537058 16 6 0 -4.060138 0.574718 -0.013066 17 6 0 -3.768183 -0.696950 -0.510082 18 6 0 -2.466008 -1.188640 -0.474224 19 1 0 -2.246845 -2.175234 -0.878414 20 1 0 -4.556404 -1.310208 -0.939554 21 1 0 -5.073848 0.962709 -0.050459 22 1 0 -3.238827 2.323300 0.943560 23 1 0 -0.942595 1.439872 1.057075 24 1 0 0.489439 1.536223 -0.609922 25 1 0 2.878403 2.213807 0.369205 26 1 0 2.755166 2.131559 -1.374427 27 1 0 3.844408 -0.024372 -1.476136 28 1 0 4.801154 0.942553 -0.353349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2916040 0.3814177 0.3447153 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35075 -10.22474 -10.21630 -10.18858 -10.18403 Alpha occ. eigenvalues -- -10.18289 -10.18155 -10.18113 -10.17866 -10.17763 Alpha occ. eigenvalues -- -10.17714 -10.17576 -10.16177 -0.93826 -0.84035 Alpha occ. eigenvalues -- -0.81652 -0.74774 -0.73963 -0.73345 -0.70512 Alpha occ. eigenvalues -- -0.62601 -0.61193 -0.59891 -0.57678 -0.52995 Alpha occ. eigenvalues -- -0.51379 -0.49483 -0.48127 -0.45184 -0.43785 Alpha occ. eigenvalues -- -0.42957 -0.42451 -0.41401 -0.40678 -0.39401 Alpha occ. eigenvalues -- -0.38476 -0.37305 -0.36458 -0.35351 -0.33727 Alpha occ. eigenvalues -- -0.32692 -0.31996 -0.31489 -0.30466 -0.24269 Alpha occ. eigenvalues -- -0.24011 -0.17981 Alpha virt. eigenvalues -- 0.00669 0.00801 0.05512 0.08744 0.09265 Alpha virt. eigenvalues -- 0.10284 0.12824 0.13793 0.15100 0.15649 Alpha virt. eigenvalues -- 0.16537 0.16600 0.17274 0.17495 0.18129 Alpha virt. eigenvalues -- 0.19105 0.19537 0.20067 0.21428 0.22241 Alpha virt. eigenvalues -- 0.23433 0.25037 0.26212 0.27817 0.28838 Alpha virt. eigenvalues -- 0.31082 0.32744 0.34210 0.35704 0.38864 Alpha virt. eigenvalues -- 0.44586 0.47264 0.51297 0.52656 0.53326 Alpha virt. eigenvalues -- 0.53965 0.54646 0.55361 0.56408 0.57488 Alpha virt. eigenvalues -- 0.58169 0.58787 0.60332 0.60648 0.60948 Alpha virt. eigenvalues -- 0.62062 0.62147 0.62851 0.63544 0.64731 Alpha virt. eigenvalues -- 0.66372 0.66693 0.68141 0.69293 0.70844 Alpha virt. eigenvalues -- 0.71576 0.74025 0.77697 0.78531 0.80167 Alpha virt. eigenvalues -- 0.80675 0.82254 0.84338 0.84886 0.84955 Alpha virt. eigenvalues -- 0.85617 0.86629 0.87066 0.88101 0.88873 Alpha virt. eigenvalues -- 0.90996 0.91258 0.92973 0.93402 0.93975 Alpha virt. eigenvalues -- 0.94769 0.95909 0.96209 0.97231 0.98809 Alpha virt. eigenvalues -- 1.00998 1.02785 1.05489 1.08384 1.11868 Alpha virt. eigenvalues -- 1.12200 1.16389 1.18600 1.19195 1.20890 Alpha virt. eigenvalues -- 1.24106 1.26323 1.30536 1.33262 1.42329 Alpha virt. eigenvalues -- 1.43535 1.44371 1.44672 1.46961 1.48847 Alpha virt. eigenvalues -- 1.49948 1.51444 1.52439 1.55354 1.56859 Alpha virt. eigenvalues -- 1.64229 1.66593 1.69160 1.71119 1.77925 Alpha virt. eigenvalues -- 1.78622 1.80855 1.82572 1.83738 1.86612 Alpha virt. eigenvalues -- 1.87419 1.88957 1.90740 1.92736 1.95054 Alpha virt. eigenvalues -- 1.95943 1.96660 1.97498 1.98143 1.99158 Alpha virt. eigenvalues -- 2.01779 2.06105 2.08638 2.13604 2.13717 Alpha virt. eigenvalues -- 2.15365 2.16816 2.18832 2.19533 2.21692 Alpha virt. eigenvalues -- 2.25078 2.27073 2.31202 2.31968 2.33901 Alpha virt. eigenvalues -- 2.37161 2.37847 2.39451 2.41094 2.44656 Alpha virt. eigenvalues -- 2.46995 2.51028 2.54225 2.57300 2.59388 Alpha virt. eigenvalues -- 2.59853 2.62628 2.65145 2.69606 2.70974 Alpha virt. eigenvalues -- 2.74147 2.74899 2.75432 2.76304 2.85085 Alpha virt. eigenvalues -- 2.85689 3.02651 3.08568 3.24922 3.42790 Alpha virt. eigenvalues -- 4.07218 4.09901 4.12740 4.15026 4.16271 Alpha virt. eigenvalues -- 4.22058 4.25955 4.34398 4.38823 4.44658 Alpha virt. eigenvalues -- 4.49610 4.61978 4.72789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997854 0.377440 -0.040879 -0.015126 -0.038748 0.375274 2 C 0.377440 5.018947 0.359562 -0.008163 -0.028819 -0.039462 3 C -0.040879 0.359562 5.032402 0.692540 -0.054880 -0.013507 4 C -0.015126 -0.008163 0.692540 4.536953 0.365926 -0.024485 5 C -0.038748 -0.028819 -0.054880 0.365926 5.158444 0.362256 6 C 0.375274 -0.039462 -0.013507 -0.024485 0.362256 4.991488 7 H -0.034137 0.004870 0.000211 0.004084 -0.032366 0.369598 8 H -0.041773 -0.004263 0.000863 -0.003330 -0.040288 0.378764 9 H -0.005646 0.000996 -0.002662 -0.031320 0.350885 -0.028860 10 H 0.005482 0.000045 0.002072 -0.043089 0.362500 -0.030593 11 N -0.000026 0.005411 -0.057468 0.275024 -0.064505 0.002823 12 H -0.000021 -0.000078 0.005337 -0.036483 -0.005789 0.000135 13 C 0.000014 0.000092 -0.006117 -0.025382 0.004832 -0.000116 14 C -0.000001 0.000052 -0.003673 -0.009105 0.000001 0.000003 15 C -0.000000 -0.000004 0.000037 0.000261 0.000001 -0.000000 16 C 0.000000 0.000000 -0.000001 0.000007 0.000000 -0.000000 17 C -0.000000 -0.000000 0.000002 -0.000121 0.000002 -0.000000 18 C -0.000000 -0.000002 0.000266 0.004667 -0.000328 0.000002 19 H -0.000000 0.000000 0.000006 -0.000044 -0.000030 0.000000 20 H 0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000008 -0.000005 -0.000000 0.000000 23 H -0.000009 0.000137 0.004995 0.004227 -0.000162 0.000015 24 H 0.004318 -0.050324 0.346321 -0.034837 0.007317 -0.000271 25 H -0.032953 0.357363 -0.035283 -0.006174 0.001323 -0.006955 26 H -0.033207 0.370503 -0.035222 0.001666 -0.000029 0.005907 27 H 0.377412 -0.041096 0.000549 -0.000784 -0.002970 -0.045083 28 H 0.367303 -0.032183 0.004556 0.000367 0.005056 -0.035193 7 8 9 10 11 12 1 C -0.034137 -0.041773 -0.005646 0.005482 -0.000026 -0.000021 2 C 0.004870 -0.004263 0.000996 0.000045 0.005411 -0.000078 3 C 0.000211 0.000863 -0.002662 0.002072 -0.057468 0.005337 4 C 0.004084 -0.003330 -0.031320 -0.043089 0.275024 -0.036483 5 C -0.032366 -0.040288 0.350885 0.362500 -0.064505 -0.005789 6 C 0.369598 0.378764 -0.028860 -0.030593 0.002823 0.000135 7 H 0.608595 -0.037089 -0.005249 -0.002044 -0.000089 0.000001 8 H -0.037089 0.600382 0.005518 -0.005285 -0.000018 0.000011 9 H -0.005249 0.005518 0.610239 -0.041961 -0.001870 0.004432 10 H -0.002044 -0.005285 -0.041961 0.600585 0.002943 0.000757 11 N -0.000089 -0.000018 -0.001870 0.002943 7.155892 0.310580 12 H 0.000001 0.000011 0.004432 0.000757 0.310580 0.433421 13 C 0.000001 -0.000003 -0.000355 0.000513 0.265818 -0.037815 14 C 0.000000 -0.000001 0.000012 -0.000033 -0.060631 0.006270 15 C 0.000000 0.000000 0.000000 -0.000001 0.004656 -0.000081 16 C 0.000000 0.000000 -0.000000 0.000000 0.000490 -0.000006 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.005518 0.000090 18 C -0.000000 0.000000 0.000015 -0.000040 -0.057731 -0.005659 19 H 0.000000 -0.000000 0.000001 -0.000004 -0.008854 0.008392 20 H -0.000000 0.000000 -0.000000 0.000000 -0.000118 -0.000017 21 H 0.000000 0.000000 0.000000 -0.000000 0.000003 -0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000118 0.000004 23 H 0.000000 0.000003 0.000008 -0.000034 -0.008268 -0.000027 24 H 0.000007 -0.000048 -0.000249 -0.000124 -0.013249 -0.000226 25 H -0.000198 0.003689 -0.000072 0.000136 -0.000129 -0.000005 26 H -0.000137 0.000033 0.000095 -0.000012 -0.000026 0.000009 27 H -0.003851 0.005988 0.003150 0.000140 -0.000107 -0.000007 28 H -0.003444 -0.003539 -0.000149 -0.000117 0.000002 -0.000001 13 14 15 16 17 18 1 C 0.000014 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 2 C 0.000092 0.000052 -0.000004 0.000000 -0.000000 -0.000002 3 C -0.006117 -0.003673 0.000037 -0.000001 0.000002 0.000266 4 C -0.025382 -0.009105 0.000261 0.000007 -0.000121 0.004667 5 C 0.004832 0.000001 0.000001 0.000000 0.000002 -0.000328 6 C -0.000116 0.000003 -0.000000 -0.000000 -0.000000 0.000002 7 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 8 H -0.000003 -0.000001 0.000000 0.000000 -0.000000 0.000000 9 H -0.000355 0.000012 0.000000 -0.000000 -0.000000 0.000015 10 H 0.000513 -0.000033 -0.000001 0.000000 -0.000000 -0.000040 11 N 0.265818 -0.060631 0.004656 0.000490 0.005518 -0.057731 12 H -0.037815 0.006270 -0.000081 -0.000006 0.000090 -0.005659 13 C 4.508640 0.534329 -0.011171 -0.035442 -0.011074 0.523525 14 C 0.534329 4.989179 0.531235 -0.040355 -0.041990 -0.063019 15 C -0.011171 0.531235 4.857237 0.547749 -0.024462 -0.042841 16 C -0.035442 -0.040355 0.547749 4.871705 0.551481 -0.042827 17 C -0.011074 -0.041990 -0.024462 0.551481 4.840708 0.534689 18 C 0.523525 -0.063019 -0.042841 -0.042827 0.534689 5.025585 19 H -0.047742 0.006138 0.000351 0.004925 -0.039651 0.345604 20 H 0.003727 0.000747 0.004791 -0.042860 0.355482 -0.039780 21 H 0.000642 0.004797 -0.043342 0.359345 -0.043522 0.004924 22 H 0.003498 -0.040369 0.356304 -0.042958 0.004719 0.000936 23 H -0.041328 0.349196 -0.040447 0.004496 0.000395 0.005694 24 H 0.005835 0.006318 0.000479 -0.000027 -0.000025 -0.000043 25 H 0.000018 0.000031 -0.000001 -0.000000 -0.000000 -0.000000 26 H -0.000013 -0.000010 0.000000 0.000000 0.000000 -0.000000 27 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000009 0.004318 2 C 0.000000 0.000000 -0.000000 0.000000 0.000137 -0.050324 3 C 0.000006 -0.000000 0.000000 0.000008 0.004995 0.346321 4 C -0.000044 0.000002 -0.000000 -0.000005 0.004227 -0.034837 5 C -0.000030 -0.000000 0.000000 -0.000000 -0.000162 0.007317 6 C 0.000000 0.000000 -0.000000 0.000000 0.000015 -0.000271 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000007 8 H -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.000048 9 H 0.000001 -0.000000 0.000000 0.000000 0.000008 -0.000249 10 H -0.000004 0.000000 -0.000000 -0.000000 -0.000034 -0.000124 11 N -0.008854 -0.000118 0.000003 -0.000118 -0.008268 -0.013249 12 H 0.008392 -0.000017 -0.000000 0.000004 -0.000027 -0.000226 13 C -0.047742 0.003727 0.000642 0.003498 -0.041328 0.005835 14 C 0.006138 0.000747 0.004797 -0.040369 0.349196 0.006318 15 C 0.000351 0.004791 -0.043342 0.356304 -0.040447 0.000479 16 C 0.004925 -0.042860 0.359345 -0.042958 0.004496 -0.000027 17 C -0.039651 0.355482 -0.043522 0.004719 0.000395 -0.000025 18 C 0.345604 -0.039780 0.004924 0.000936 0.005694 -0.000043 19 H 0.622292 -0.006426 -0.000178 0.000016 -0.000173 -0.000007 20 H -0.006426 0.604397 -0.005563 -0.000203 0.000015 -0.000000 21 H -0.000178 -0.005563 0.606201 -0.005554 -0.000164 0.000000 22 H 0.000016 -0.000203 -0.005554 0.603036 -0.005788 -0.000012 23 H -0.000173 0.000015 -0.000164 -0.005788 0.586316 -0.000615 24 H -0.000007 -0.000000 0.000000 -0.000012 -0.000615 0.605573 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000085 0.002548 26 H 0.000000 -0.000000 0.000000 0.000000 0.000018 -0.004587 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000022 28 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000117 25 26 27 28 1 C -0.032953 -0.033207 0.377412 0.367303 2 C 0.357363 0.370503 -0.041096 -0.032183 3 C -0.035283 -0.035222 0.000549 0.004556 4 C -0.006174 0.001666 -0.000784 0.000367 5 C 0.001323 -0.000029 -0.002970 0.005056 6 C -0.006955 0.005907 -0.045083 -0.035193 7 H -0.000198 -0.000137 -0.003851 -0.003444 8 H 0.003689 0.000033 0.005988 -0.003539 9 H -0.000072 0.000095 0.003150 -0.000149 10 H 0.000136 -0.000012 0.000140 -0.000117 11 N -0.000129 -0.000026 -0.000107 0.000002 12 H -0.000005 0.000009 -0.000007 -0.000001 13 C 0.000018 -0.000013 0.000001 -0.000000 14 C 0.000031 -0.000010 -0.000000 0.000000 15 C -0.000001 0.000000 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 17 C -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 -0.000000 0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 23 H -0.000085 0.000018 -0.000000 -0.000000 24 H 0.002548 -0.004587 0.000022 -0.000117 25 H 0.623335 -0.044302 0.005934 -0.004456 26 H -0.044302 0.609816 -0.006639 -0.001269 27 H 0.005934 -0.006639 0.609659 -0.036365 28 H -0.004456 -0.001269 -0.036365 0.609904 Mulliken charges: 1 1 C -0.262570 2 C -0.291025 3 C -0.200037 4 C 0.352725 5 C -0.349630 6 C -0.261741 7 H 0.131238 8 H 0.140386 9 H 0.143040 10 H 0.148163 11 N -0.755953 12 H 0.316776 13 C 0.365073 14 C -0.169120 15 C -0.140753 16 C -0.135722 17 C -0.132240 18 C -0.193635 19 H 0.115383 20 H 0.125808 21 H 0.122411 22 H 0.126487 23 H 0.141584 24 H 0.126022 25 H 0.136237 26 H 0.137406 27 H 0.134046 28 H 0.129642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001118 2 C -0.017382 3 C -0.074016 4 C 0.352725 5 C -0.058428 6 C 0.009883 11 N -0.439177 13 C 0.365073 14 C -0.027536 15 C -0.014267 16 C -0.013311 17 C -0.006432 18 C -0.078252 Electronic spatial extent (au): = 3235.2911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7870 Y= -1.0487 Z= -0.1408 Tot= 1.3187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4940 YY= -71.6857 ZZ= -80.7859 XY= -0.8206 XZ= 1.3092 YZ= 2.4154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1612 YY= 3.9695 ZZ= -5.1307 XY= -0.8206 XZ= 1.3092 YZ= 2.4154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4689 YYY= -9.3565 ZZZ= 0.7493 XYY= -3.4807 XXY= 0.9422 XXZ= -5.0283 XZZ= 7.2817 YZZ= -0.2923 YYZ= -0.4808 XYZ= -6.8947 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3509.9205 YYYY= -583.1638 ZZZZ= -212.2835 XXXY= -13.8622 XXXZ= 35.8132 YYYX= -5.0770 YYYZ= 11.5986 ZZZX= 1.0169 ZZZY= -0.1007 XXYY= -685.3760 XXZZ= -665.7264 YYZZ= -132.8811 XXYZ= 24.5657 YYXZ= -1.8454 ZZXY= 2.0742 N-N= 7.410605117313D+02 E-N=-2.688463705060D+03 KE= 5.158912231290D+02 B after Tr= 0.018273 -0.138509 -0.003136 Rot= 0.999782 0.016928 0.004615 0.011284 Ang= 2.39 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 N,4,B10,3,A9,2,D8,0 H,11,B11,4,A10,3,D9,0 C,11,B12,4,A11,3,D10,0 C,13,B13,11,A12,4,D11,0 C,14,B14,13,A13,11,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 H,18,B18,17,A17,16,D16,0 H,17,B19,16,A18,15,D17,0 H,16,B20,15,A19,14,D18,0 H,15,B21,14,A20,13,D19,0 H,14,B22,13,A21,11,D20,0 H,3,B23,2,A22,1,D21,0 H,2,B24,1,A23,6,D22,0 H,2,B25,1,A24,6,D23,0 H,1,B26,2,A25,3,D24,0 H,1,B27,2,A26,3,D25,0 Variables: B1=1.53484067 B2=1.51024638 B3=1.34545286 B4=1.51803532 B5=1.53207893 B6=1.09683581 B7=1.09872268 B8=1.10264657 B9=1.09833961 B10=1.40765013 B11=1.01206797 B12=1.40030415 B13=1.40675843 B14=1.39362114 B15=1.39625768 B16=1.39620887 B17=1.39237403 B18=1.08847149 B19=1.08711738 B20=1.08606885 B21=1.08723468 B22=1.08364491 B23=1.08553283 B24=1.1030824 B25=1.09878991 B26=1.09905794 B27=1.09700932 A1=112.67514513 A2=123.47276682 A3=122.22128394 A4=110.44280642 A5=110.97027095 A6=109.21293532 A7=109.63735836 A8=110.0843306 A9=125.72960091 A10=113.67270474 A11=129.33492603 A12=122.60082495 A13=120.20061926 A14=121.09918724 A15=118.88544667 A16=120.53222553 A17=119.92209145 A18=120.18625657 A19=120.56381905 A20=118.94980152 A21=119.71252162 A22=116.75689415 A23=109.44062625 A24=109.80396243 A25=109.38389467 A26=110.32149524 D1=16.31300384 D2=-1.30927249 D3=-45.15141984 D4=-177.28784297 D5=-59.86347564 D6=76.62328083 D7=-167.08705748 D8=179.37912827 D9=150.75484255 D10=-7.56654923 D11=-38.2314115 D12=-176.85648423 D13=0.63574975 D14=0.21123888 D15=-0.87325067 D16=-179.05733684 D17=179.76897493 D18=179.98806137 D19=179.87671223 D20=1.34921994 D21=-163.23843228 D22=77.72935054 D23=-167.19723573 D24=74.98443987 D25=-167.73978106 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C12H15N1\BESSELMAN\13-Feb-20 24\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H15N enamine co nformer 2\\0,1\C,0.0812559758,-0.2888092167,-0.0190598441\C,-0.0718954 862,0.1268691357,1.4504611701\C,1.2520094436,0.4309076719,2.1105221017 \C,2.3880870565,0.6563896952,1.4258842964\C,2.4452526119,0.5957658318, -0.089862407\C,1.0566682776,0.6465105807,-0.7408725461\H,1.1359144342, 0.386754932,-1.803555867\H,0.6731022401,1.6750343405,-0.6938885152\H,2 .9629323287,-0.3294888107,-0.3927501903\H,3.0648552023,1.4246438173,-0 .4578349826\N,3.6424390205,0.9554032472,1.9903937601\H,4.4251411731,0. 6432665364,1.4298319103\C,3.9740300814,1.2255072032,3.3237890255\C,3.1 431937013,1.9777200892,4.1739983851\C,3.5522536585,2.2719719234,5.4733 311734\C,4.7908297098,1.8426920183,5.9541467573\C,5.626099648,1.110983 6442,5.1077861935\C,5.222500852,0.7991134976,3.8121973466\H,5.87517227 43,0.2150085979,3.1659685397\H,6.5965649235,0.769468856,5.4590538847\H ,5.1009676716,2.0770980654,6.968254145\H,2.8949439424,2.8565041491,6.1 123501572\H,2.1957736102,2.352692638,3.8051121653\H,1.2626666939,0.456 1641787,3.1957087435\H,-0.7389974584,1.0028778377,1.5166010808\H,-0.58 24042106,-0.6684141472,2.0110364083\H,0.4647631716,-1.3175700983,-0.06 90761381\H,-0.8953018721,-0.2885382145,-0.5188239429\\Version=ES64L-G1 6RevC.01\State=1-A\HF=-521.0526316\RMSD=8.755e-09\RMSF=3.295e-06\Dipol e=0.1390911,-0.1801622,-0.4662128\Quadrupole=1.6243182,-3.2943838,1.67 00655,-2.2008448,-0.6234849,1.7818369\PG=C01 [X(C12H15N1)]\\@ The archive entry for this job was punched. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 24 minutes 55.0 seconds. Elapsed time: 0 days 0 hours 24 minutes 59.7 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 09:30:20 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" --------------------------- C12H15N enamine conformer 2 --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0812559758,-0.2888092167,-0.0190598441 C,0,-0.0718954862,0.1268691357,1.4504611701 C,0,1.2520094436,0.4309076719,2.1105221017 C,0,2.3880870565,0.6563896952,1.4258842964 C,0,2.4452526119,0.5957658318,-0.089862407 C,0,1.0566682776,0.6465105807,-0.7408725461 H,0,1.1359144342,0.386754932,-1.803555867 H,0,0.6731022401,1.6750343405,-0.6938885152 H,0,2.9629323287,-0.3294888107,-0.3927501903 H,0,3.0648552023,1.4246438173,-0.4578349826 N,0,3.6424390205,0.9554032472,1.9903937601 H,0,4.4251411731,0.6432665364,1.4298319103 C,0,3.9740300814,1.2255072032,3.3237890255 C,0,3.1431937013,1.9777200892,4.1739983851 C,0,3.5522536585,2.2719719234,5.4733311734 C,0,4.7908297098,1.8426920183,5.9541467573 C,0,5.626099648,1.1109836442,5.1077861935 C,0,5.222500852,0.7991134976,3.8121973466 H,0,5.8751722743,0.2150085979,3.1659685397 H,0,6.5965649235,0.769468856,5.4590538847 H,0,5.1009676716,2.0770980654,6.968254145 H,0,2.8949439424,2.8565041491,6.1123501572 H,0,2.1957736102,2.352692638,3.8051121653 H,0,1.2626666939,0.4561641787,3.1957087435 H,0,-0.7389974584,1.0028778377,1.5166010808 H,0,-0.5824042106,-0.6684141472,2.0110364083 H,0,0.4647631716,-1.3175700983,-0.0690761381 H,0,-0.8953018721,-0.2885382145,-0.5188239429 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5321 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.0991 calculate D2E/DX2 analytically ! ! R4 R(1,28) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5102 calculate D2E/DX2 analytically ! ! R6 R(2,25) 1.1031 calculate D2E/DX2 analytically ! ! R7 R(2,26) 1.0988 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3455 calculate D2E/DX2 analytically ! ! R9 R(3,24) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.518 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.4077 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5345 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.1026 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0983 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0968 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0121 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.4003 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4068 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.4068 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3936 calculate D2E/DX2 analytically ! ! R22 R(14,23) 1.0836 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3963 calculate D2E/DX2 analytically ! ! R24 R(15,22) 1.0872 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.3962 calculate D2E/DX2 analytically ! ! R26 R(16,21) 1.0861 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.3924 calculate D2E/DX2 analytically ! ! R28 R(17,20) 1.0871 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.4428 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 109.3839 calculate D2E/DX2 analytically ! ! A3 A(2,1,28) 110.3215 calculate D2E/DX2 analytically ! ! A4 A(6,1,27) 109.1381 calculate D2E/DX2 analytically ! ! A5 A(6,1,28) 110.6078 calculate D2E/DX2 analytically ! ! A6 A(27,1,28) 106.8656 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6751 calculate D2E/DX2 analytically ! ! A8 A(1,2,25) 109.4406 calculate D2E/DX2 analytically ! ! A9 A(1,2,26) 109.804 calculate D2E/DX2 analytically ! ! A10 A(3,2,25) 110.1246 calculate D2E/DX2 analytically ! ! A11 A(3,2,26) 109.2699 calculate D2E/DX2 analytically ! ! A12 A(25,2,26) 105.2612 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.4728 calculate D2E/DX2 analytically ! ! A14 A(2,3,24) 116.7569 calculate D2E/DX2 analytically ! ! A15 A(4,3,24) 119.7688 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 122.2213 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 125.7296 calculate D2E/DX2 analytically ! ! A18 A(5,4,11) 112.0461 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.844 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 108.9939 calculate D2E/DX2 analytically ! ! A21 A(4,5,10) 109.0035 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.6374 calculate D2E/DX2 analytically ! ! A23 A(6,5,10) 110.0843 calculate D2E/DX2 analytically ! ! A24 A(9,5,10) 106.044 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 110.8586 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 110.9703 calculate D2E/DX2 analytically ! ! A27 A(1,6,8) 109.2129 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 109.7452 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 109.1917 calculate D2E/DX2 analytically ! ! A30 A(7,6,8) 106.7589 calculate D2E/DX2 analytically ! ! A31 A(4,11,12) 113.6727 calculate D2E/DX2 analytically ! ! A32 A(4,11,13) 129.3349 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 113.814 calculate D2E/DX2 analytically ! ! A34 A(11,13,14) 122.6008 calculate D2E/DX2 analytically ! ! A35 A(11,13,18) 118.8344 calculate D2E/DX2 analytically ! ! A36 A(14,13,18) 118.4495 calculate D2E/DX2 analytically ! ! A37 A(13,14,15) 120.2006 calculate D2E/DX2 analytically ! ! A38 A(13,14,23) 119.7125 calculate D2E/DX2 analytically ! ! A39 A(15,14,23) 120.0625 calculate D2E/DX2 analytically ! ! A40 A(14,15,16) 121.0992 calculate D2E/DX2 analytically ! ! A41 A(14,15,22) 118.9498 calculate D2E/DX2 analytically ! ! A42 A(16,15,22) 119.9467 calculate D2E/DX2 analytically ! ! A43 A(15,16,17) 118.8854 calculate D2E/DX2 analytically ! ! A44 A(15,16,21) 120.5638 calculate D2E/DX2 analytically ! ! A45 A(17,16,21) 120.5504 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 120.5322 calculate D2E/DX2 analytically ! ! A47 A(16,17,20) 120.1863 calculate D2E/DX2 analytically ! ! A48 A(18,17,20) 119.2784 calculate D2E/DX2 analytically ! ! A49 A(13,18,17) 120.8241 calculate D2E/DX2 analytically ! ! A50 A(13,18,19) 119.2534 calculate D2E/DX2 analytically ! ! A51 A(17,18,19) 119.9221 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -45.1514 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,25) 77.7294 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,26) -167.1972 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,3) 74.9844 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,25) -162.1348 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,26) -47.0614 calculate D2E/DX2 analytically ! ! D7 D(28,1,2,3) -167.7398 calculate D2E/DX2 analytically ! ! D8 D(28,1,2,25) -44.859 calculate D2E/DX2 analytically ! ! D9 D(28,1,2,26) 70.2144 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 60.4892 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -177.2878 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -59.8635 calculate D2E/DX2 analytically ! ! D13 D(27,1,6,5) -59.7942 calculate D2E/DX2 analytically ! ! D14 D(27,1,6,7) 62.4288 calculate D2E/DX2 analytically ! ! D15 D(27,1,6,8) 179.8531 calculate D2E/DX2 analytically ! ! D16 D(28,1,6,5) -177.0901 calculate D2E/DX2 analytically ! ! D17 D(28,1,6,7) -54.8672 calculate D2E/DX2 analytically ! ! D18 D(28,1,6,8) 62.5572 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 16.313 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,24) -163.2384 calculate D2E/DX2 analytically ! ! D21 D(25,2,3,4) -106.1844 calculate D2E/DX2 analytically ! ! D22 D(25,2,3,24) 74.2642 calculate D2E/DX2 analytically ! ! D23 D(26,2,3,4) 138.6598 calculate D2E/DX2 analytically ! ! D24 D(26,2,3,24) -40.8917 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.3093 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) 179.3791 calculate D2E/DX2 analytically ! ! D27 D(24,3,4,5) 178.2293 calculate D2E/DX2 analytically ! ! D28 D(24,3,4,11) -1.0823 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 15.9352 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -106.1156 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,10) 138.5638 calculate D2E/DX2 analytically ! ! D32 D(11,4,5,6) -164.6677 calculate D2E/DX2 analytically ! ! D33 D(11,4,5,9) 73.2815 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,10) -42.0391 calculate D2E/DX2 analytically ! ! D35 D(3,4,11,12) 150.7548 calculate D2E/DX2 analytically ! ! D36 D(3,4,11,13) -7.5665 calculate D2E/DX2 analytically ! ! D37 D(5,4,11,12) -28.6168 calculate D2E/DX2 analytically ! ! D38 D(5,4,11,13) 173.0618 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) -45.0647 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,7) -167.9991 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,8) 75.3006 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,1) 76.6233 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,7) -46.3111 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,8) -163.0114 calculate D2E/DX2 analytically ! ! D45 D(10,5,6,1) -167.0871 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,7) 69.9786 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,8) -46.7217 calculate D2E/DX2 analytically ! ! D48 D(4,11,13,14) -38.2314 calculate D2E/DX2 analytically ! ! D49 D(4,11,13,18) 145.7359 calculate D2E/DX2 analytically ! ! D50 D(12,11,13,14) 163.4719 calculate D2E/DX2 analytically ! ! D51 D(12,11,13,18) -12.5608 calculate D2E/DX2 analytically ! ! D52 D(11,13,14,15) -176.8565 calculate D2E/DX2 analytically ! ! D53 D(11,13,14,23) 1.3492 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,15) -0.8092 calculate D2E/DX2 analytically ! ! D55 D(18,13,14,23) 177.3965 calculate D2E/DX2 analytically ! ! D56 D(11,13,18,17) 176.3517 calculate D2E/DX2 analytically ! ! D57 D(11,13,18,19) -3.8942 calculate D2E/DX2 analytically ! ! D58 D(14,13,18,17) 0.1527 calculate D2E/DX2 analytically ! ! D59 D(14,13,18,19) 179.9068 calculate D2E/DX2 analytically ! ! D60 D(13,14,15,16) 0.6357 calculate D2E/DX2 analytically ! ! D61 D(13,14,15,22) 179.8767 calculate D2E/DX2 analytically ! ! D62 D(23,14,15,16) -177.5636 calculate D2E/DX2 analytically ! ! D63 D(23,14,15,22) 1.6773 calculate D2E/DX2 analytically ! ! D64 D(14,15,16,17) 0.2112 calculate D2E/DX2 analytically ! ! D65 D(14,15,16,21) 179.9881 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) -179.0222 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,21) 0.7546 calculate D2E/DX2 analytically ! ! D68 D(15,16,17,18) -0.8733 calculate D2E/DX2 analytically ! ! D69 D(15,16,17,20) 179.769 calculate D2E/DX2 analytically ! ! D70 D(21,16,17,18) 179.3499 calculate D2E/DX2 analytically ! ! D71 D(21,16,17,20) -0.0079 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,13) 0.6951 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,19) -179.0573 calculate D2E/DX2 analytically ! ! D74 D(20,17,18,13) -179.9413 calculate D2E/DX2 analytically ! ! D75 D(20,17,18,19) 0.3062 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081256 -0.288809 -0.019060 2 6 0 -0.071895 0.126869 1.450461 3 6 0 1.252009 0.430908 2.110522 4 6 0 2.388087 0.656390 1.425884 5 6 0 2.445253 0.595766 -0.089862 6 6 0 1.056668 0.646511 -0.740873 7 1 0 1.135914 0.386755 -1.803556 8 1 0 0.673102 1.675034 -0.693889 9 1 0 2.962932 -0.329489 -0.392750 10 1 0 3.064855 1.424644 -0.457835 11 7 0 3.642439 0.955403 1.990394 12 1 0 4.425141 0.643267 1.429832 13 6 0 3.974030 1.225507 3.323789 14 6 0 3.143194 1.977720 4.173998 15 6 0 3.552254 2.271972 5.473331 16 6 0 4.790830 1.842692 5.954147 17 6 0 5.626100 1.110984 5.107786 18 6 0 5.222501 0.799113 3.812197 19 1 0 5.875172 0.215009 3.165969 20 1 0 6.596565 0.769469 5.459054 21 1 0 5.100968 2.077098 6.968254 22 1 0 2.894944 2.856504 6.112350 23 1 0 2.195774 2.352693 3.805112 24 1 0 1.262667 0.456164 3.195709 25 1 0 -0.738997 1.002878 1.516601 26 1 0 -0.582404 -0.668414 2.011036 27 1 0 0.464763 -1.317570 -0.069076 28 1 0 -0.895302 -0.288538 -0.518824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534841 0.000000 3 C 2.534517 1.510246 0.000000 4 C 2.881447 2.516448 1.345453 0.000000 5 C 2.525068 2.988059 2.508525 1.518035 0.000000 6 C 1.532079 2.519053 2.866199 2.543149 1.534456 7 H 2.180165 3.480657 3.916048 3.474179 2.166748 8 H 2.159249 2.747740 3.122131 2.910712 2.161061 9 H 2.906090 3.579926 3.125993 2.147053 1.102647 10 H 3.468474 3.894229 3.297026 2.143975 1.098340 11 N 4.274107 3.843732 2.450241 1.407650 2.426945 12 H 4.673049 4.526636 3.252261 2.037100 2.496334 13 C 5.349905 4.591936 3.084283 2.537943 3.792987 14 C 5.665188 4.602185 3.197990 3.141374 4.536235 15 C 6.983680 5.824037 4.470920 4.510789 5.914748 16 C 7.899530 6.846410 5.412008 5.261715 6.602015 17 C 7.680447 6.841904 5.345911 4.924204 6.115455 18 C 6.503423 5.836124 4.335444 3.707932 4.793801 19 H 6.630815 6.190182 4.747022 3.922050 4.744445 20 H 8.577816 7.807055 6.315977 5.830140 6.932102 21 H 8.922868 7.810758 6.412642 6.332140 7.685322 22 H 7.443388 6.163299 4.959575 5.201958 6.616691 23 H 5.106174 3.954870 2.730491 2.928336 4.280170 24 H 3.505061 2.221572 1.085533 2.106879 3.494707 25 H 2.167839 1.103082 2.154994 3.147529 3.589695 26 H 2.169294 1.098790 2.140906 3.304743 3.895976 27 H 1.099058 2.164117 2.903029 3.135379 2.753838 28 H 1.097009 2.174545 3.470160 3.931338 3.482141 6 7 8 9 10 6 C 0.000000 7 H 1.096836 0.000000 8 H 1.098723 1.762164 0.000000 9 H 2.169702 2.416893 3.058123 0.000000 10 H 2.172192 2.570796 2.416381 1.758296 0.000000 11 N 3.773783 4.582584 4.066965 2.791425 2.558831 12 H 4.007316 4.619481 4.433117 2.531030 2.454428 13 C 5.036637 5.920141 5.219189 4.153672 3.894475 14 C 5.502878 6.503191 5.467110 5.119658 4.665395 15 C 6.891038 7.895937 6.832309 6.444052 6.011177 16 C 7.758743 8.698282 7.821775 6.952890 6.653365 17 C 7.436548 8.273628 7.649168 6.278799 6.134696 18 C 6.173159 6.957508 6.462900 4.905199 4.824925 19 H 6.218326 6.869224 6.640158 4.630561 4.742684 20 H 8.315327 9.094541 8.588723 6.975285 6.921835 21 H 8.822334 9.773615 8.858672 8.034130 7.727758 22 H 7.431688 8.476757 7.256537 7.243722 6.726546 23 H 4.987444 6.037000 4.797787 5.040305 4.448516 24 H 3.946560 5.001353 4.118519 4.047863 4.187388 25 H 2.906476 3.862427 2.707782 4.373226 4.306458 26 H 3.462454 4.314755 3.792712 4.296798 4.876343 27 H 2.158535 2.522615 3.064225 2.705904 3.798862 28 H 2.175732 2.496477 2.519158 3.860511 4.315270 11 12 13 14 15 11 N 0.000000 12 H 1.012068 0.000000 13 C 1.400304 2.032137 0.000000 14 C 2.462216 3.309774 1.406758 0.000000 15 C 3.724559 4.445728 2.427656 1.393621 0.000000 16 C 4.221069 4.694867 2.822563 2.429375 1.396258 17 C 3.698277 3.897231 2.434152 2.790701 2.404653 18 C 2.416607 2.517089 1.406781 2.417340 2.778201 19 H 2.629688 2.302209 2.158786 3.403966 3.866649 20 H 4.559938 4.578825 3.412479 3.877759 3.394930 21 H 5.307033 5.760793 3.908621 3.413300 2.161316 22 H 4.600376 5.400546 3.405973 2.142685 1.087235 23 H 2.708959 3.678882 2.159726 1.083645 2.151629 24 H 2.713916 3.626923 2.821309 2.609323 3.704987 25 H 4.407235 5.177372 5.052536 4.804528 5.973370 26 H 4.526203 5.209013 5.106011 5.055740 6.142373 27 H 4.416497 4.666498 5.503974 6.003050 7.289423 28 H 5.332416 5.742180 6.385014 6.593023 7.889416 16 17 18 19 20 16 C 0.000000 17 C 1.396209 0.000000 18 C 2.421434 1.392374 0.000000 19 H 3.405744 2.153013 1.088471 0.000000 20 H 2.158148 1.087117 2.145010 2.466997 0.000000 21 H 1.086069 2.161130 3.407156 4.303969 2.494873 22 H 2.155743 3.393406 3.865369 4.953829 4.299362 23 H 3.407751 3.873750 3.402166 4.303042 4.960754 24 H 4.688217 4.808781 4.022183 4.618901 5.802703 25 H 7.139754 7.309087 6.391459 6.862098 8.331140 26 H 7.122178 7.162516 6.252579 6.619260 8.092832 27 H 8.061099 7.703062 6.494667 6.487437 8.515571 28 H 8.875448 8.726172 7.574183 7.724673 9.642742 21 22 23 24 25 21 H 0.000000 22 H 2.491302 0.000000 23 H 4.303670 2.462928 0.000000 24 H 5.620683 4.114943 2.199746 0.000000 25 H 8.060996 6.145109 3.958808 2.669262 0.000000 26 H 8.025744 6.429446 4.479293 2.464226 1.749916 27 H 9.085273 7.844661 5.610398 3.800211 3.057432 28 H 9.879667 8.260129 5.935257 4.359950 2.415604 26 27 28 26 H 0.000000 27 H 2.417609 0.000000 28 H 2.577286 1.763790 0.000000 Stoichiometry C12H15N Framework group C1[X(C12H15N)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.824111 0.463211 -0.491362 2 6 0 2.706269 1.514660 -0.466471 3 6 0 1.331255 0.900054 -0.354941 4 6 0 1.115641 -0.371448 0.028514 5 6 0 2.252883 -1.320955 0.359496 6 6 0 3.586004 -0.596632 0.589057 7 1 0 4.405001 -1.325892 0.610817 8 1 0 3.568112 -0.110829 1.574383 9 1 0 2.363170 -2.048783 -0.461438 10 1 0 1.983176 -1.905603 1.249325 11 7 0 -0.142868 -0.988076 0.160430 12 1 0 -0.125443 -1.986507 -0.004229 13 6 0 -1.421345 -0.423205 0.075158 14 6 0 -1.723241 0.850287 0.590955 15 6 0 -3.027913 1.337221 0.537058 16 6 0 -4.060138 0.574718 -0.013066 17 6 0 -3.768183 -0.696950 -0.510082 18 6 0 -2.466008 -1.188640 -0.474224 19 1 0 -2.246845 -2.175234 -0.878414 20 1 0 -4.556404 -1.310208 -0.939554 21 1 0 -5.073848 0.962709 -0.050459 22 1 0 -3.238827 2.323300 0.943560 23 1 0 -0.942595 1.439872 1.057075 24 1 0 0.489439 1.536223 -0.609922 25 1 0 2.878403 2.213807 0.369205 26 1 0 2.755166 2.131559 -1.374427 27 1 0 3.844408 -0.024372 -1.476136 28 1 0 4.801154 0.942553 -0.353349 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2916040 0.3814177 0.3447153 Standard basis: 6-31G(d) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 424 primitive gaussians, 225 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 741.0605117313 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 4.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106824/Gau-596550.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -521.052631608 A.U. after 1 cycles NFock= 1 Conv=0.48D-08 -V/T= 2.0100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 225 NOA= 47 NOB= 47 NVA= 178 NVB= 178 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 29 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.62D-15 1.15D-09 XBig12= 1.87D+02 9.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.62D-15 1.15D-09 XBig12= 2.76D+01 1.45D+00. 84 vectors produced by pass 2 Test12= 9.62D-15 1.15D-09 XBig12= 2.22D-01 4.64D-02. 84 vectors produced by pass 3 Test12= 9.62D-15 1.15D-09 XBig12= 4.55D-04 2.01D-03. 84 vectors produced by pass 4 Test12= 9.62D-15 1.15D-09 XBig12= 4.02D-07 6.69D-05. 53 vectors produced by pass 5 Test12= 9.62D-15 1.15D-09 XBig12= 3.22D-10 1.38D-06. 3 vectors produced by pass 6 Test12= 9.62D-15 1.15D-09 XBig12= 2.14D-13 4.15D-08. 1 vectors produced by pass 7 Test12= 9.62D-15 1.15D-09 XBig12= 1.82D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 477 with 87 vectors. Isotropic polarizability for W= 0.000000 132.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35075 -10.22474 -10.21630 -10.18858 -10.18403 Alpha occ. eigenvalues -- -10.18289 -10.18155 -10.18114 -10.17866 -10.17763 Alpha occ. eigenvalues -- -10.17714 -10.17576 -10.16177 -0.93826 -0.84035 Alpha occ. eigenvalues -- -0.81652 -0.74774 -0.73963 -0.73345 -0.70512 Alpha occ. eigenvalues -- -0.62601 -0.61193 -0.59891 -0.57678 -0.52995 Alpha occ. eigenvalues -- -0.51379 -0.49483 -0.48127 -0.45184 -0.43785 Alpha occ. eigenvalues -- -0.42957 -0.42451 -0.41401 -0.40678 -0.39401 Alpha occ. eigenvalues -- -0.38476 -0.37305 -0.36458 -0.35351 -0.33727 Alpha occ. eigenvalues -- -0.32692 -0.31996 -0.31489 -0.30466 -0.24269 Alpha occ. eigenvalues -- -0.24011 -0.17981 Alpha virt. eigenvalues -- 0.00669 0.00801 0.05512 0.08744 0.09265 Alpha virt. eigenvalues -- 0.10284 0.12824 0.13793 0.15100 0.15649 Alpha virt. eigenvalues -- 0.16537 0.16600 0.17274 0.17495 0.18129 Alpha virt. eigenvalues -- 0.19105 0.19537 0.20067 0.21428 0.22241 Alpha virt. eigenvalues -- 0.23433 0.25037 0.26212 0.27817 0.28838 Alpha virt. eigenvalues -- 0.31082 0.32744 0.34210 0.35704 0.38864 Alpha virt. eigenvalues -- 0.44586 0.47264 0.51297 0.52656 0.53326 Alpha virt. eigenvalues -- 0.53965 0.54646 0.55361 0.56408 0.57488 Alpha virt. eigenvalues -- 0.58169 0.58787 0.60332 0.60648 0.60948 Alpha virt. eigenvalues -- 0.62062 0.62147 0.62851 0.63544 0.64731 Alpha virt. eigenvalues -- 0.66372 0.66693 0.68141 0.69293 0.70844 Alpha virt. eigenvalues -- 0.71576 0.74025 0.77697 0.78531 0.80167 Alpha virt. eigenvalues -- 0.80675 0.82254 0.84338 0.84886 0.84955 Alpha virt. eigenvalues -- 0.85617 0.86629 0.87066 0.88101 0.88873 Alpha virt. eigenvalues -- 0.90996 0.91258 0.92973 0.93402 0.93975 Alpha virt. eigenvalues -- 0.94769 0.95909 0.96209 0.97231 0.98809 Alpha virt. eigenvalues -- 1.00998 1.02785 1.05489 1.08384 1.11868 Alpha virt. eigenvalues -- 1.12200 1.16389 1.18600 1.19195 1.20890 Alpha virt. eigenvalues -- 1.24106 1.26323 1.30536 1.33262 1.42329 Alpha virt. eigenvalues -- 1.43535 1.44371 1.44672 1.46961 1.48847 Alpha virt. eigenvalues -- 1.49948 1.51444 1.52439 1.55354 1.56859 Alpha virt. eigenvalues -- 1.64229 1.66593 1.69160 1.71119 1.77925 Alpha virt. eigenvalues -- 1.78622 1.80855 1.82572 1.83738 1.86612 Alpha virt. eigenvalues -- 1.87419 1.88957 1.90740 1.92736 1.95054 Alpha virt. eigenvalues -- 1.95943 1.96660 1.97498 1.98143 1.99158 Alpha virt. eigenvalues -- 2.01779 2.06105 2.08638 2.13604 2.13717 Alpha virt. eigenvalues -- 2.15365 2.16816 2.18832 2.19533 2.21692 Alpha virt. eigenvalues -- 2.25078 2.27073 2.31202 2.31968 2.33901 Alpha virt. eigenvalues -- 2.37161 2.37847 2.39451 2.41094 2.44656 Alpha virt. eigenvalues -- 2.46995 2.51028 2.54225 2.57300 2.59388 Alpha virt. eigenvalues -- 2.59853 2.62628 2.65145 2.69606 2.70974 Alpha virt. eigenvalues -- 2.74147 2.74899 2.75432 2.76304 2.85085 Alpha virt. eigenvalues -- 2.85689 3.02651 3.08568 3.24922 3.42790 Alpha virt. eigenvalues -- 4.07218 4.09901 4.12740 4.15026 4.16271 Alpha virt. eigenvalues -- 4.22058 4.25955 4.34398 4.38823 4.44658 Alpha virt. eigenvalues -- 4.49610 4.61978 4.72789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997854 0.377440 -0.040879 -0.015126 -0.038748 0.375274 2 C 0.377440 5.018947 0.359562 -0.008163 -0.028819 -0.039462 3 C -0.040879 0.359562 5.032402 0.692540 -0.054880 -0.013507 4 C -0.015126 -0.008163 0.692540 4.536952 0.365926 -0.024485 5 C -0.038748 -0.028819 -0.054880 0.365926 5.158444 0.362256 6 C 0.375274 -0.039462 -0.013507 -0.024485 0.362256 4.991488 7 H -0.034137 0.004870 0.000211 0.004084 -0.032366 0.369598 8 H -0.041773 -0.004263 0.000863 -0.003330 -0.040288 0.378764 9 H -0.005646 0.000996 -0.002662 -0.031320 0.350885 -0.028860 10 H 0.005482 0.000045 0.002072 -0.043089 0.362500 -0.030593 11 N -0.000026 0.005411 -0.057467 0.275024 -0.064505 0.002823 12 H -0.000021 -0.000078 0.005337 -0.036483 -0.005789 0.000135 13 C 0.000014 0.000092 -0.006117 -0.025382 0.004832 -0.000116 14 C -0.000001 0.000052 -0.003673 -0.009105 0.000001 0.000003 15 C -0.000000 -0.000004 0.000037 0.000261 0.000001 -0.000000 16 C 0.000000 0.000000 -0.000001 0.000007 0.000000 -0.000000 17 C -0.000000 -0.000000 0.000002 -0.000121 0.000002 -0.000000 18 C -0.000000 -0.000002 0.000266 0.004667 -0.000328 0.000002 19 H -0.000000 0.000000 0.000006 -0.000044 -0.000030 0.000000 20 H 0.000000 0.000000 -0.000000 0.000002 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 0.000008 -0.000005 -0.000000 0.000000 23 H -0.000009 0.000137 0.004995 0.004227 -0.000162 0.000015 24 H 0.004318 -0.050324 0.346321 -0.034837 0.007317 -0.000271 25 H -0.032953 0.357363 -0.035283 -0.006174 0.001323 -0.006955 26 H -0.033207 0.370503 -0.035222 0.001666 -0.000029 0.005907 27 H 0.377412 -0.041096 0.000549 -0.000784 -0.002970 -0.045083 28 H 0.367303 -0.032183 0.004556 0.000367 0.005056 -0.035193 7 8 9 10 11 12 1 C -0.034137 -0.041773 -0.005646 0.005482 -0.000026 -0.000021 2 C 0.004870 -0.004263 0.000996 0.000045 0.005411 -0.000078 3 C 0.000211 0.000863 -0.002662 0.002072 -0.057467 0.005337 4 C 0.004084 -0.003330 -0.031320 -0.043089 0.275024 -0.036483 5 C -0.032366 -0.040288 0.350885 0.362500 -0.064505 -0.005789 6 C 0.369598 0.378764 -0.028860 -0.030593 0.002823 0.000135 7 H 0.608595 -0.037089 -0.005249 -0.002044 -0.000089 0.000001 8 H -0.037089 0.600382 0.005518 -0.005285 -0.000018 0.000011 9 H -0.005249 0.005518 0.610240 -0.041961 -0.001870 0.004432 10 H -0.002044 -0.005285 -0.041961 0.600585 0.002943 0.000757 11 N -0.000089 -0.000018 -0.001870 0.002943 7.155891 0.310580 12 H 0.000001 0.000011 0.004432 0.000757 0.310580 0.433421 13 C 0.000001 -0.000003 -0.000355 0.000513 0.265818 -0.037815 14 C 0.000000 -0.000001 0.000012 -0.000033 -0.060631 0.006270 15 C 0.000000 0.000000 0.000000 -0.000001 0.004656 -0.000081 16 C 0.000000 0.000000 -0.000000 0.000000 0.000490 -0.000006 17 C 0.000000 -0.000000 -0.000000 -0.000000 0.005518 0.000090 18 C -0.000000 0.000000 0.000015 -0.000040 -0.057731 -0.005659 19 H 0.000000 -0.000000 0.000001 -0.000004 -0.008854 0.008392 20 H -0.000000 0.000000 -0.000000 0.000000 -0.000118 -0.000017 21 H 0.000000 0.000000 0.000000 -0.000000 0.000003 -0.000000 22 H -0.000000 -0.000000 0.000000 -0.000000 -0.000118 0.000004 23 H 0.000000 0.000003 0.000008 -0.000034 -0.008268 -0.000027 24 H 0.000007 -0.000048 -0.000249 -0.000124 -0.013249 -0.000226 25 H -0.000198 0.003689 -0.000072 0.000136 -0.000129 -0.000005 26 H -0.000137 0.000033 0.000095 -0.000012 -0.000026 0.000009 27 H -0.003851 0.005988 0.003150 0.000140 -0.000107 -0.000007 28 H -0.003444 -0.003539 -0.000149 -0.000117 0.000002 -0.000001 13 14 15 16 17 18 1 C 0.000014 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 2 C 0.000092 0.000052 -0.000004 0.000000 -0.000000 -0.000002 3 C -0.006117 -0.003673 0.000037 -0.000001 0.000002 0.000266 4 C -0.025382 -0.009105 0.000261 0.000007 -0.000121 0.004667 5 C 0.004832 0.000001 0.000001 0.000000 0.000002 -0.000328 6 C -0.000116 0.000003 -0.000000 -0.000000 -0.000000 0.000002 7 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 8 H -0.000003 -0.000001 0.000000 0.000000 -0.000000 0.000000 9 H -0.000355 0.000012 0.000000 -0.000000 -0.000000 0.000015 10 H 0.000513 -0.000033 -0.000001 0.000000 -0.000000 -0.000040 11 N 0.265818 -0.060631 0.004656 0.000490 0.005518 -0.057731 12 H -0.037815 0.006270 -0.000081 -0.000006 0.000090 -0.005659 13 C 4.508639 0.534329 -0.011171 -0.035442 -0.011074 0.523524 14 C 0.534329 4.989179 0.531235 -0.040355 -0.041990 -0.063019 15 C -0.011171 0.531235 4.857237 0.547749 -0.024462 -0.042841 16 C -0.035442 -0.040355 0.547749 4.871707 0.551481 -0.042827 17 C -0.011074 -0.041990 -0.024462 0.551481 4.840707 0.534689 18 C 0.523524 -0.063019 -0.042841 -0.042827 0.534689 5.025586 19 H -0.047742 0.006138 0.000351 0.004925 -0.039652 0.345604 20 H 0.003727 0.000747 0.004791 -0.042860 0.355482 -0.039780 21 H 0.000642 0.004797 -0.043342 0.359345 -0.043522 0.004924 22 H 0.003498 -0.040369 0.356304 -0.042958 0.004719 0.000936 23 H -0.041328 0.349196 -0.040447 0.004496 0.000395 0.005694 24 H 0.005835 0.006318 0.000479 -0.000027 -0.000025 -0.000043 25 H 0.000018 0.000031 -0.000001 -0.000000 -0.000000 -0.000000 26 H -0.000013 -0.000010 0.000000 0.000000 0.000000 -0.000000 27 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000000 0.000000 0.000000 -0.000000 -0.000009 0.004318 2 C 0.000000 0.000000 -0.000000 0.000000 0.000137 -0.050324 3 C 0.000006 -0.000000 0.000000 0.000008 0.004995 0.346321 4 C -0.000044 0.000002 -0.000000 -0.000005 0.004227 -0.034837 5 C -0.000030 -0.000000 0.000000 -0.000000 -0.000162 0.007317 6 C 0.000000 0.000000 -0.000000 0.000000 0.000015 -0.000271 7 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000007 8 H -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.000048 9 H 0.000001 -0.000000 0.000000 0.000000 0.000008 -0.000249 10 H -0.000004 0.000000 -0.000000 -0.000000 -0.000034 -0.000124 11 N -0.008854 -0.000118 0.000003 -0.000118 -0.008268 -0.013249 12 H 0.008392 -0.000017 -0.000000 0.000004 -0.000027 -0.000226 13 C -0.047742 0.003727 0.000642 0.003498 -0.041328 0.005835 14 C 0.006138 0.000747 0.004797 -0.040369 0.349196 0.006318 15 C 0.000351 0.004791 -0.043342 0.356304 -0.040447 0.000479 16 C 0.004925 -0.042860 0.359345 -0.042958 0.004496 -0.000027 17 C -0.039652 0.355482 -0.043522 0.004719 0.000395 -0.000025 18 C 0.345604 -0.039780 0.004924 0.000936 0.005694 -0.000043 19 H 0.622292 -0.006426 -0.000178 0.000016 -0.000173 -0.000007 20 H -0.006426 0.604397 -0.005563 -0.000203 0.000015 -0.000000 21 H -0.000178 -0.005563 0.606201 -0.005554 -0.000164 0.000000 22 H 0.000016 -0.000203 -0.005554 0.603036 -0.005788 -0.000012 23 H -0.000173 0.000015 -0.000164 -0.005788 0.586316 -0.000615 24 H -0.000007 -0.000000 0.000000 -0.000012 -0.000615 0.605573 25 H -0.000000 0.000000 -0.000000 -0.000000 -0.000085 0.002548 26 H 0.000000 -0.000000 0.000000 0.000000 0.000018 -0.004587 27 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000022 28 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000117 25 26 27 28 1 C -0.032953 -0.033207 0.377412 0.367303 2 C 0.357363 0.370503 -0.041096 -0.032183 3 C -0.035283 -0.035222 0.000549 0.004556 4 C -0.006174 0.001666 -0.000784 0.000367 5 C 0.001323 -0.000029 -0.002970 0.005056 6 C -0.006955 0.005907 -0.045083 -0.035193 7 H -0.000198 -0.000137 -0.003851 -0.003444 8 H 0.003689 0.000033 0.005988 -0.003539 9 H -0.000072 0.000095 0.003150 -0.000149 10 H 0.000136 -0.000012 0.000140 -0.000117 11 N -0.000129 -0.000026 -0.000107 0.000002 12 H -0.000005 0.000009 -0.000007 -0.000001 13 C 0.000018 -0.000013 0.000001 -0.000000 14 C 0.000031 -0.000010 -0.000000 0.000000 15 C -0.000001 0.000000 -0.000000 -0.000000 16 C -0.000000 0.000000 -0.000000 -0.000000 17 C -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 -0.000000 0.000000 0.000000 19 H -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 23 H -0.000085 0.000018 -0.000000 -0.000000 24 H 0.002548 -0.004587 0.000022 -0.000117 25 H 0.623335 -0.044302 0.005934 -0.004456 26 H -0.044302 0.609816 -0.006639 -0.001269 27 H 0.005934 -0.006639 0.609659 -0.036365 28 H -0.004456 -0.001269 -0.036365 0.609904 Mulliken charges: 1 1 C -0.262570 2 C -0.291025 3 C -0.200038 4 C 0.352726 5 C -0.349630 6 C -0.261741 7 H 0.131238 8 H 0.140386 9 H 0.143040 10 H 0.148163 11 N -0.755952 12 H 0.316776 13 C 0.365074 14 C -0.169121 15 C -0.140753 16 C -0.135723 17 C -0.132239 18 C -0.193636 19 H 0.115383 20 H 0.125808 21 H 0.122411 22 H 0.126487 23 H 0.141584 24 H 0.126022 25 H 0.136237 26 H 0.137406 27 H 0.134046 28 H 0.129642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001118 2 C -0.017383 3 C -0.074016 4 C 0.352726 5 C -0.058428 6 C 0.009883 11 N -0.439176 13 C 0.365074 14 C -0.027536 15 C -0.014266 16 C -0.013312 17 C -0.006431 18 C -0.078253 APT charges: 1 1 C 0.112031 2 C 0.204229 3 C -0.222409 4 C 0.587435 5 C 0.101662 6 C 0.131377 7 H -0.061401 8 H -0.047469 9 H -0.065932 10 H -0.042629 11 N -0.928931 12 H 0.150751 13 C 0.576585 14 C -0.163794 15 C 0.109432 16 C -0.157281 17 C 0.084872 18 C -0.185161 19 H 0.012944 20 H 0.006512 21 H 0.012304 22 H 0.009032 23 H 0.043908 24 H 0.012355 25 H -0.101547 26 H -0.068401 27 H -0.045753 28 H -0.064719 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001559 2 C 0.034280 3 C -0.210054 4 C 0.587435 5 C -0.006899 6 C 0.022507 11 N -0.778181 13 C 0.576585 14 C -0.119885 15 C 0.118464 16 C -0.144977 17 C 0.091384 18 C -0.172217 Electronic spatial extent (au): = 3235.2911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7870 Y= -1.0487 Z= -0.1408 Tot= 1.3187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4940 YY= -71.6857 ZZ= -80.7859 XY= -0.8205 XZ= 1.3092 YZ= 2.4154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1612 YY= 3.9695 ZZ= -5.1307 XY= -0.8205 XZ= 1.3092 YZ= 2.4154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4689 YYY= -9.3565 ZZZ= 0.7493 XYY= -3.4807 XXY= 0.9421 XXZ= -5.0283 XZZ= 7.2817 YZZ= -0.2923 YYZ= -0.4808 XYZ= -6.8946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3509.9214 YYYY= -583.1639 ZZZZ= -212.2835 XXXY= -13.8622 XXXZ= 35.8132 YYYX= -5.0770 YYYZ= 11.5986 ZZZX= 1.0169 ZZZY= -0.1007 XXYY= -685.3761 XXZZ= -665.7264 YYZZ= -132.8811 XXYZ= 24.5657 YYXZ= -1.8454 ZZXY= 2.0742 N-N= 7.410605117313D+02 E-N=-2.688463694280D+03 KE= 5.158912205620D+02 Exact polarizability: 188.775 1.102 129.277 4.976 9.312 78.040 Approx polarizability: 245.011 1.532 220.072 10.077 19.861 122.577 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2415 -0.0008 -0.0006 -0.0004 4.4981 8.4991 Low frequencies --- 37.6836 49.5398 103.6679 Diagonal vibrational polarizability: 32.2896542 9.0339371 21.4214334 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 37.6510 49.5321 103.6675 Red. masses -- 4.1849 3.3740 3.4274 Frc consts -- 0.0035 0.0049 0.0217 IR Inten -- 1.0489 0.1947 0.1464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.17 0.01 -0.03 -0.05 0.04 -0.14 -0.08 2 6 -0.07 -0.01 -0.05 0.07 0.03 0.14 0.13 -0.04 -0.05 3 6 -0.06 -0.01 0.09 0.05 0.09 0.16 0.08 0.06 -0.01 4 6 -0.01 -0.01 0.12 0.01 0.06 0.05 0.02 0.08 0.03 5 6 0.02 -0.00 0.03 -0.02 -0.02 -0.10 -0.04 0.05 0.16 6 6 0.05 0.00 -0.12 0.04 -0.12 -0.14 0.03 -0.04 0.01 7 1 0.05 0.00 -0.20 0.00 -0.17 -0.28 -0.03 -0.10 0.02 8 1 0.16 0.02 -0.13 0.15 -0.22 -0.09 0.13 0.05 -0.02 9 1 -0.06 -0.02 0.04 -0.12 0.04 -0.17 -0.13 -0.09 0.27 10 1 0.11 0.02 0.08 0.02 -0.08 -0.13 -0.08 0.21 0.25 11 7 0.00 -0.02 0.24 0.00 0.08 0.05 0.00 0.11 -0.05 12 1 0.01 -0.02 0.20 0.01 0.07 0.10 0.01 0.10 -0.02 13 6 0.01 -0.01 0.11 -0.01 0.04 0.03 -0.01 0.08 -0.06 14 6 -0.03 -0.04 0.16 -0.05 0.08 -0.10 -0.08 0.03 0.02 15 6 -0.02 -0.01 0.02 -0.07 0.03 -0.14 -0.13 -0.08 0.11 16 6 0.04 0.04 -0.16 -0.05 -0.06 -0.06 -0.09 -0.12 0.09 17 6 0.08 0.06 -0.20 -0.01 -0.10 0.07 0.00 -0.04 -0.05 18 6 0.07 0.04 -0.07 0.01 -0.05 0.11 0.04 0.06 -0.13 19 1 0.10 0.06 -0.11 0.04 -0.08 0.21 0.11 0.11 -0.22 20 1 0.12 0.11 -0.34 0.01 -0.17 0.14 0.04 -0.06 -0.09 21 1 0.05 0.06 -0.26 -0.06 -0.09 -0.10 -0.12 -0.20 0.18 22 1 -0.05 -0.04 0.06 -0.10 0.06 -0.24 -0.19 -0.13 0.20 23 1 -0.08 -0.09 0.30 -0.08 0.15 -0.14 -0.10 0.06 0.03 24 1 -0.08 -0.02 0.17 0.07 0.15 0.25 0.11 0.08 -0.07 25 1 0.02 -0.01 -0.07 0.17 -0.08 0.21 0.22 -0.05 -0.06 26 1 -0.17 -0.01 -0.06 0.05 0.13 0.21 0.14 -0.05 -0.06 27 1 -0.19 -0.02 -0.16 -0.09 0.07 -0.10 -0.09 -0.20 -0.05 28 1 -0.06 -0.01 -0.28 0.05 -0.10 -0.09 0.09 -0.21 -0.20 4 5 6 A A A Frequencies -- 134.0387 227.6286 238.9878 Red. masses -- 2.5334 3.0975 3.2524 Frc consts -- 0.0268 0.0946 0.1094 IR Inten -- 1.6684 1.5104 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.10 -0.00 -0.09 -0.05 -0.08 -0.03 -0.04 2 6 -0.05 0.03 0.12 0.08 0.00 -0.07 -0.07 -0.02 -0.06 3 6 -0.04 -0.01 0.05 0.03 0.14 0.17 -0.04 0.00 0.23 4 6 -0.01 -0.01 0.04 -0.02 0.09 -0.00 -0.00 -0.04 0.09 5 6 -0.01 0.04 0.19 -0.04 0.06 -0.03 0.03 -0.05 -0.05 6 6 0.06 0.02 -0.06 -0.07 0.06 0.07 -0.05 0.06 0.05 7 1 0.04 -0.01 -0.18 -0.07 0.06 0.25 0.01 0.13 0.19 8 1 0.24 0.04 -0.07 -0.19 0.18 0.01 -0.20 0.14 0.01 9 1 -0.10 -0.15 0.34 0.02 0.12 -0.08 0.10 0.09 -0.15 10 1 0.03 0.24 0.33 -0.09 -0.00 -0.09 0.06 -0.20 -0.13 11 7 0.00 -0.06 -0.12 0.01 0.00 -0.14 -0.00 -0.03 0.06 12 1 0.02 -0.05 -0.15 0.10 0.01 -0.15 -0.02 -0.03 0.05 13 6 0.01 -0.05 -0.06 -0.03 -0.09 0.03 0.04 0.03 -0.11 14 6 0.07 -0.04 -0.07 0.01 -0.11 0.09 0.07 0.06 -0.17 15 6 0.09 0.01 -0.03 0.05 -0.02 0.01 0.05 0.02 -0.03 16 6 0.04 0.05 0.02 0.04 0.06 -0.09 0.01 -0.05 0.14 17 6 -0.02 0.03 0.03 -0.02 0.01 -0.00 0.02 -0.00 0.03 18 6 -0.04 -0.03 -0.01 -0.06 -0.09 0.08 0.05 0.06 -0.14 19 1 -0.10 -0.04 0.00 -0.11 -0.12 0.12 0.05 0.07 -0.18 20 1 -0.06 0.05 0.08 -0.05 0.05 -0.01 0.00 -0.02 0.09 21 1 0.05 0.08 0.04 0.08 0.15 -0.20 -0.02 -0.12 0.31 22 1 0.14 0.03 -0.04 0.09 -0.01 0.00 0.06 0.01 -0.02 23 1 0.10 -0.06 -0.10 0.03 -0.17 0.13 0.07 0.07 -0.19 24 1 -0.04 -0.06 -0.06 0.06 0.22 0.28 -0.06 0.02 0.34 25 1 -0.00 -0.12 0.24 0.26 0.13 -0.22 0.06 0.14 -0.22 26 1 -0.09 0.19 0.23 0.01 -0.15 -0.18 -0.21 -0.19 -0.18 27 1 -0.28 0.03 -0.12 -0.11 -0.21 0.01 -0.15 -0.13 0.00 28 1 -0.04 -0.03 -0.26 0.05 -0.16 -0.17 -0.07 -0.03 -0.15 7 8 9 A A A Frequencies -- 281.0373 311.3828 337.6674 Red. masses -- 3.8171 2.2404 2.6927 Frc consts -- 0.1776 0.1280 0.1809 IR Inten -- 1.7481 0.4560 4.8459 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.10 0.01 -0.03 -0.04 -0.09 0.05 -0.04 -0.05 2 6 0.05 -0.02 -0.08 0.01 -0.02 0.09 0.10 -0.01 0.08 3 6 0.07 -0.06 0.13 0.04 -0.08 -0.01 0.03 0.03 -0.10 4 6 0.05 -0.07 0.09 0.06 -0.10 -0.06 -0.03 0.06 0.01 5 6 0.15 -0.01 0.04 0.11 -0.05 -0.03 0.01 0.08 -0.06 6 6 0.18 0.04 -0.04 0.01 0.12 0.07 -0.01 0.07 0.02 7 1 0.18 0.04 -0.12 0.09 0.22 0.33 -0.03 0.05 0.18 8 1 0.24 -0.00 -0.02 -0.21 0.31 -0.03 -0.10 0.17 -0.03 9 1 0.14 -0.02 0.05 0.27 -0.00 -0.06 0.05 0.18 -0.15 10 1 0.27 -0.01 0.07 0.11 -0.12 -0.08 0.02 -0.04 -0.13 11 7 -0.03 -0.05 -0.02 0.01 -0.01 -0.06 -0.01 -0.01 0.19 12 1 -0.03 -0.05 -0.05 -0.08 -0.00 -0.14 0.09 -0.05 0.44 13 6 -0.07 -0.05 -0.03 0.01 0.06 0.03 -0.05 -0.11 -0.03 14 6 -0.09 -0.04 -0.04 -0.06 0.05 0.04 0.01 -0.08 -0.08 15 6 -0.08 0.01 -0.01 -0.08 0.01 0.00 0.05 -0.01 -0.01 16 6 -0.13 0.07 0.00 -0.06 0.01 -0.04 -0.01 0.02 0.07 17 6 -0.15 0.06 -0.00 -0.00 0.00 -0.00 -0.07 0.04 -0.01 18 6 -0.15 0.01 -0.02 0.01 0.04 0.06 -0.08 -0.04 -0.09 19 1 -0.23 -0.00 -0.03 0.03 0.04 0.07 -0.15 -0.04 -0.13 20 1 -0.17 0.08 0.00 0.03 -0.03 -0.02 -0.12 0.09 -0.01 21 1 -0.12 0.10 0.02 -0.06 -0.01 -0.09 -0.01 0.04 0.15 22 1 -0.02 0.01 0.01 -0.11 0.01 -0.01 0.12 -0.00 0.01 23 1 -0.09 -0.05 -0.03 -0.09 0.10 0.04 0.06 -0.15 -0.09 24 1 0.07 -0.06 0.16 0.01 -0.10 0.02 0.08 0.09 -0.12 25 1 0.05 0.16 -0.23 0.03 -0.21 0.24 0.08 -0.24 0.28 26 1 -0.10 -0.19 -0.20 -0.01 0.17 0.22 0.18 0.22 0.24 27 1 0.35 0.13 -0.01 -0.26 -0.14 -0.05 -0.07 -0.08 -0.04 28 1 0.10 0.21 0.13 0.02 -0.09 -0.32 0.09 -0.09 -0.15 10 11 12 A A A Frequencies -- 421.0792 443.3546 458.5644 Red. masses -- 3.1135 1.2397 2.1934 Frc consts -- 0.3253 0.1436 0.2718 IR Inten -- 1.1298 112.5020 2.8735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.03 0.01 0.00 -0.10 -0.07 0.05 2 6 0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.07 -0.02 -0.01 3 6 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.07 0.03 -0.08 4 6 0.00 -0.00 -0.03 0.02 -0.02 -0.00 0.03 0.08 0.10 5 6 -0.00 0.01 0.00 0.01 -0.04 0.01 0.10 0.05 -0.02 6 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.14 -0.07 0.10 7 1 -0.00 0.00 0.02 0.01 0.02 -0.02 0.11 -0.11 -0.16 8 1 -0.01 0.01 -0.01 -0.02 -0.02 0.00 0.31 -0.21 0.17 9 1 0.00 -0.04 0.04 0.01 -0.05 0.02 0.14 0.35 -0.28 10 1 -0.02 0.05 0.03 0.03 -0.03 0.03 0.08 -0.27 -0.24 11 7 -0.01 -0.01 0.01 0.02 0.05 -0.09 0.04 0.02 -0.04 12 1 -0.01 0.01 -0.13 0.02 -0.11 0.97 0.08 0.03 -0.05 13 6 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.00 -0.03 14 6 -0.05 -0.09 0.21 -0.01 -0.01 0.02 -0.02 -0.02 0.01 15 6 0.03 0.09 -0.19 -0.00 0.01 0.01 -0.02 -0.00 -0.00 16 6 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.03 0.02 -0.02 17 6 -0.04 -0.09 0.19 -0.00 -0.00 0.01 -0.02 0.01 0.03 18 6 0.04 0.09 -0.19 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 19 1 0.09 0.18 -0.38 0.01 0.01 -0.04 -0.04 -0.00 -0.00 20 1 -0.08 -0.18 0.40 -0.01 -0.00 0.03 -0.02 -0.01 0.06 21 1 0.00 -0.01 -0.01 0.01 0.02 -0.04 -0.02 0.03 -0.03 22 1 0.06 0.19 -0.41 -0.01 -0.00 0.03 0.00 -0.00 0.01 23 1 -0.08 -0.17 0.38 -0.00 -0.04 0.05 -0.03 -0.02 0.02 24 1 -0.00 0.02 0.06 -0.00 -0.04 0.01 -0.09 -0.06 -0.25 25 1 0.01 -0.02 0.01 -0.01 0.05 -0.02 -0.08 0.04 -0.05 26 1 0.01 0.01 0.01 -0.02 -0.00 -0.02 0.04 -0.10 -0.05 27 1 0.03 0.00 -0.00 -0.04 0.02 0.00 -0.30 -0.19 0.11 28 1 0.01 0.00 0.01 -0.02 -0.00 0.00 -0.07 -0.05 -0.23 13 14 15 A A A Frequencies -- 500.7127 509.7402 526.7687 Red. masses -- 3.4229 3.1722 3.3197 Frc consts -- 0.5056 0.4856 0.5427 IR Inten -- 3.4054 0.1118 13.4351 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.06 0.02 -0.04 0.02 -0.07 0.05 -0.01 2 6 -0.00 -0.14 0.02 -0.02 -0.07 0.02 0.06 0.16 -0.03 3 6 -0.05 -0.08 -0.00 -0.08 0.05 0.04 0.14 -0.04 -0.06 4 6 -0.14 0.02 0.25 -0.04 -0.00 -0.14 0.08 0.03 0.21 5 6 -0.04 0.10 -0.01 0.02 0.09 -0.02 -0.04 -0.13 0.03 6 6 -0.01 0.07 -0.05 0.08 -0.00 0.03 -0.12 -0.02 -0.03 7 1 -0.08 -0.01 0.11 0.02 -0.08 -0.04 -0.03 0.09 -0.02 8 1 -0.04 0.18 -0.10 0.16 -0.04 0.05 -0.19 -0.03 -0.03 9 1 -0.10 0.35 -0.25 0.09 0.00 0.07 -0.13 0.04 -0.14 10 1 0.19 -0.21 -0.14 -0.06 0.18 0.01 0.08 -0.30 -0.04 11 7 -0.11 -0.01 -0.15 0.00 -0.07 -0.09 0.04 0.01 -0.06 12 1 -0.11 -0.04 0.10 0.00 -0.12 0.25 0.10 0.04 -0.22 13 6 -0.04 0.05 0.02 -0.02 -0.08 0.24 -0.01 -0.08 0.14 14 6 0.04 0.06 0.05 0.01 0.03 0.00 -0.01 -0.03 0.02 15 6 0.03 0.01 0.01 0.00 0.04 -0.11 0.01 0.01 -0.08 16 6 0.08 -0.04 -0.01 -0.05 -0.07 0.15 -0.05 -0.03 0.10 17 6 0.04 -0.05 -0.01 0.03 0.05 -0.11 -0.01 0.04 -0.06 18 6 0.03 -0.00 -0.00 0.01 0.03 0.03 -0.02 0.01 0.01 19 1 0.13 0.03 -0.02 0.09 0.17 -0.26 -0.01 0.09 -0.19 20 1 0.04 -0.04 -0.02 0.11 0.14 -0.39 0.04 0.11 -0.24 21 1 0.08 -0.05 -0.04 -0.05 -0.09 0.17 -0.05 -0.01 0.10 22 1 -0.04 0.02 -0.04 0.04 0.16 -0.36 0.08 0.11 -0.28 23 1 0.07 0.06 0.00 0.02 0.19 -0.23 0.02 0.08 -0.18 24 1 0.02 -0.10 -0.30 -0.04 0.15 0.14 0.08 -0.23 -0.34 25 1 0.02 -0.25 0.12 0.01 -0.04 -0.01 0.02 0.19 -0.05 26 1 -0.08 0.01 0.13 0.00 -0.09 -0.00 0.04 0.11 -0.07 27 1 0.35 0.05 -0.08 0.02 -0.08 0.04 -0.17 0.09 -0.03 28 1 0.05 0.13 0.13 -0.00 0.04 -0.05 0.02 -0.14 0.00 16 17 18 A A A Frequencies -- 614.5272 631.5125 683.3676 Red. masses -- 4.2429 5.9509 2.7307 Frc consts -- 0.9440 1.3983 0.7513 IR Inten -- 2.4079 1.0990 2.0964 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.00 -0.00 -0.01 -0.01 -0.04 -0.03 2 6 -0.04 -0.09 0.00 -0.03 -0.03 0.00 -0.11 -0.10 -0.01 3 6 -0.08 0.04 -0.00 -0.01 -0.01 -0.00 -0.07 0.05 -0.01 4 6 0.04 0.06 0.07 0.01 -0.00 -0.00 0.10 0.07 0.03 5 6 -0.05 0.06 -0.01 0.02 -0.03 0.00 0.07 -0.10 0.01 6 6 -0.09 -0.01 -0.06 0.02 0.00 0.00 0.02 -0.04 -0.02 7 1 -0.10 -0.02 0.16 0.04 0.03 0.05 0.14 0.11 0.27 8 1 -0.21 0.12 -0.12 -0.03 0.03 -0.02 -0.23 0.15 -0.11 9 1 -0.18 0.03 -0.00 0.03 -0.05 0.02 -0.03 -0.18 0.07 10 1 -0.04 0.10 0.03 0.02 -0.01 0.02 0.03 0.03 0.08 11 7 0.18 -0.11 -0.03 -0.02 0.07 -0.02 0.06 0.19 0.00 12 1 0.26 -0.14 0.13 0.01 0.09 -0.17 0.09 0.21 -0.13 13 6 0.21 -0.07 -0.02 -0.09 -0.10 -0.06 -0.01 0.03 -0.05 14 6 -0.07 -0.10 -0.07 -0.26 -0.08 -0.06 0.02 -0.04 0.06 15 6 -0.10 -0.06 -0.03 -0.13 0.31 0.07 0.06 -0.01 -0.08 16 6 -0.20 0.10 -0.03 0.08 0.07 0.11 0.00 -0.04 0.08 17 6 0.07 0.13 0.10 0.28 0.09 0.06 -0.06 0.01 -0.10 18 6 0.10 0.12 0.04 0.12 -0.29 -0.07 -0.06 -0.04 0.04 19 1 -0.09 0.07 0.04 0.01 -0.28 -0.14 -0.07 -0.08 0.13 20 1 0.19 -0.04 0.12 0.16 0.28 0.01 -0.08 0.04 -0.11 21 1 -0.23 0.04 -0.05 -0.03 -0.24 -0.10 0.02 0.01 0.18 22 1 0.08 -0.06 0.07 -0.00 0.36 0.02 0.06 0.00 -0.11 23 1 -0.20 0.04 -0.03 -0.11 -0.22 -0.13 0.02 -0.10 0.15 24 1 -0.08 0.01 -0.05 -0.03 -0.02 0.05 -0.13 0.04 0.14 25 1 0.02 -0.20 0.09 -0.03 -0.06 0.02 -0.06 -0.27 0.13 26 1 -0.02 0.04 0.09 -0.03 0.00 0.02 -0.04 0.09 0.12 27 1 0.33 0.06 -0.07 0.06 0.01 -0.01 0.34 0.06 -0.07 28 1 -0.06 0.07 0.28 -0.03 0.05 0.03 -0.17 0.19 0.26 19 20 21 A A A Frequencies -- 711.6774 763.6732 805.7822 Red. masses -- 2.0465 1.7078 2.6393 Frc consts -- 0.6107 0.5868 1.0097 IR Inten -- 23.3786 45.7482 4.7252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.01 -0.01 -0.09 0.03 0.04 2 6 0.04 0.02 0.00 -0.00 0.02 -0.01 -0.03 -0.15 -0.00 3 6 0.03 -0.04 -0.00 -0.03 0.04 -0.02 0.15 -0.13 -0.01 4 6 -0.04 -0.03 -0.00 0.01 0.03 0.02 0.04 -0.03 0.00 5 6 -0.03 0.05 -0.00 0.02 -0.05 0.01 -0.04 0.10 -0.01 6 6 -0.02 0.02 0.00 0.02 -0.02 0.00 -0.07 0.09 -0.01 7 1 -0.07 -0.05 -0.12 0.07 0.03 0.10 -0.16 -0.01 -0.41 8 1 0.10 -0.06 0.05 -0.07 0.03 -0.02 0.24 -0.12 0.09 9 1 0.01 0.09 -0.04 -0.01 -0.06 0.02 0.09 0.13 -0.03 10 1 -0.01 -0.02 -0.04 0.01 -0.01 0.02 -0.03 0.04 -0.05 11 7 -0.02 -0.05 -0.01 -0.00 -0.02 -0.04 0.02 0.15 -0.02 12 1 -0.04 -0.07 0.08 0.03 -0.02 -0.02 0.03 0.16 -0.11 13 6 0.04 0.05 -0.11 -0.04 -0.06 0.15 -0.01 -0.03 0.08 14 6 -0.02 -0.04 0.08 0.01 0.05 -0.05 0.01 -0.04 -0.06 15 6 0.01 0.05 -0.13 -0.01 0.03 -0.00 0.02 -0.05 -0.03 16 6 -0.04 -0.03 0.08 0.04 0.04 -0.10 -0.02 0.04 -0.03 17 6 0.05 0.07 -0.12 0.00 -0.01 -0.02 0.01 0.02 0.03 18 6 0.01 0.00 0.08 0.00 0.01 -0.07 0.01 -0.01 0.00 19 1 -0.08 -0.19 0.50 -0.02 -0.08 0.12 0.02 0.08 -0.19 20 1 0.03 -0.08 0.15 -0.11 -0.18 0.43 0.02 -0.00 0.03 21 1 -0.12 -0.22 0.46 -0.10 -0.27 0.57 -0.05 -0.03 0.19 22 1 -0.02 -0.05 0.10 -0.12 -0.16 0.42 0.07 -0.12 0.16 23 1 -0.09 -0.17 0.38 -0.02 -0.03 0.11 -0.02 -0.09 0.05 24 1 0.04 -0.01 0.02 -0.04 0.04 0.04 0.16 0.07 0.49 25 1 0.00 0.08 -0.03 0.01 -0.03 0.02 -0.14 -0.18 0.05 26 1 0.01 -0.03 -0.03 0.04 0.07 0.02 -0.07 -0.09 0.04 27 1 -0.12 -0.03 0.03 0.06 0.01 -0.02 -0.06 -0.05 0.08 28 1 0.06 -0.06 -0.10 -0.02 0.01 0.04 -0.11 0.08 0.01 22 23 24 A A A Frequencies -- 823.3816 838.8812 845.6036 Red. masses -- 1.6279 1.7025 1.9119 Frc consts -- 0.6503 0.7059 0.8055 IR Inten -- 7.1018 1.1953 2.4792 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 -0.07 -0.02 -0.02 0.04 0.04 -0.03 2 6 0.02 0.07 -0.09 0.02 0.00 -0.08 -0.01 0.02 -0.02 3 6 -0.02 0.02 -0.07 0.02 0.01 0.00 -0.00 -0.01 -0.00 4 6 -0.04 0.01 0.04 0.05 -0.01 0.00 -0.06 -0.00 -0.01 5 6 -0.01 -0.07 0.04 0.01 0.03 0.04 -0.03 -0.07 0.01 6 6 0.03 -0.02 0.07 -0.07 0.02 0.02 0.05 -0.01 0.05 7 1 0.05 -0.00 -0.03 -0.09 -0.01 -0.27 0.06 -0.00 0.03 8 1 0.10 -0.06 0.08 0.20 -0.07 0.06 0.06 -0.03 0.06 9 1 0.06 0.00 -0.02 0.16 0.16 -0.05 0.02 -0.03 -0.01 10 1 -0.06 -0.16 -0.03 -0.03 -0.11 -0.07 -0.07 -0.10 -0.02 11 7 -0.06 -0.04 -0.02 0.06 -0.08 -0.01 -0.07 0.08 -0.01 12 1 -0.06 -0.04 0.01 0.08 -0.09 0.04 -0.08 0.08 0.01 13 6 0.00 0.01 -0.02 0.01 -0.00 -0.01 -0.02 -0.01 0.04 14 6 0.02 0.00 -0.05 -0.01 0.05 0.04 -0.01 -0.09 0.01 15 6 0.01 -0.02 -0.03 -0.03 0.06 0.06 0.02 -0.12 0.03 16 6 -0.02 -0.00 0.01 0.04 -0.03 0.02 -0.04 0.02 0.01 17 6 0.03 0.00 0.04 -0.05 -0.03 -0.05 0.07 0.06 -0.01 18 6 0.01 0.00 0.06 -0.02 0.00 -0.07 0.05 0.07 -0.07 19 1 0.07 0.14 -0.24 -0.08 -0.17 0.32 -0.09 -0.20 0.52 20 1 0.12 0.08 -0.21 -0.14 -0.04 0.12 0.06 -0.15 0.32 21 1 -0.00 0.03 -0.09 0.07 0.04 -0.15 -0.01 0.07 -0.09 22 1 0.00 -0.09 0.13 -0.08 0.17 -0.21 0.21 0.08 -0.36 23 1 -0.08 -0.15 0.30 0.03 0.15 -0.13 0.07 0.12 -0.40 24 1 -0.05 0.24 0.58 -0.01 0.07 0.24 0.02 0.07 0.12 25 1 -0.03 -0.17 0.13 0.09 -0.26 0.14 -0.04 -0.04 0.03 26 1 0.08 0.34 0.10 0.07 0.27 0.11 -0.05 0.10 0.03 27 1 0.09 -0.05 0.00 0.25 -0.05 0.00 -0.02 -0.03 -0.00 28 1 0.02 0.03 -0.02 -0.13 0.01 0.27 0.05 0.07 -0.14 25 26 27 A A A Frequencies -- 855.3369 892.5767 902.4615 Red. masses -- 1.5770 2.4216 1.4390 Frc consts -- 0.6797 1.1367 0.6905 IR Inten -- 7.6716 1.0844 2.4318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.08 0.16 0.05 -0.08 -0.01 0.01 0.01 2 6 0.01 -0.04 0.03 -0.10 0.05 -0.01 0.01 0.00 -0.02 3 6 0.02 -0.02 -0.10 0.01 -0.09 0.01 -0.00 0.00 -0.02 4 6 -0.01 0.04 0.10 0.07 -0.02 0.02 -0.02 0.01 0.03 5 6 0.03 0.01 -0.07 -0.12 0.07 -0.03 0.00 -0.01 -0.01 6 6 0.02 0.01 -0.06 0.01 -0.08 0.10 0.01 0.00 0.00 7 1 0.09 0.09 0.13 -0.18 -0.30 0.25 0.03 0.03 -0.01 8 1 -0.25 0.00 -0.06 -0.05 -0.09 0.10 -0.03 -0.03 0.02 9 1 -0.19 -0.22 0.11 -0.18 0.06 -0.03 -0.04 -0.06 0.02 10 1 0.13 0.28 0.14 -0.28 0.08 -0.07 0.02 0.05 0.03 11 7 0.01 -0.05 -0.03 0.11 0.02 -0.00 -0.00 -0.03 0.01 12 1 0.05 -0.05 0.02 0.14 0.02 -0.02 -0.00 -0.03 0.01 13 6 0.01 -0.00 0.00 0.04 -0.01 0.01 0.02 0.03 -0.08 14 6 0.00 0.03 -0.00 -0.00 0.04 0.01 -0.02 -0.03 0.08 15 6 -0.02 0.02 0.03 -0.02 0.05 0.03 -0.01 -0.01 0.04 16 6 0.01 -0.02 0.03 0.02 -0.00 -0.00 0.03 0.03 -0.08 17 6 -0.01 -0.01 -0.01 -0.07 -0.03 -0.03 0.00 0.01 -0.03 18 6 -0.00 0.01 -0.04 -0.03 -0.03 -0.02 -0.02 -0.03 0.08 19 1 -0.05 -0.10 0.22 -0.03 -0.04 -0.02 0.08 0.19 -0.40 20 1 -0.03 -0.02 0.03 -0.12 0.01 0.01 -0.04 -0.06 0.15 21 1 0.05 0.06 -0.19 0.02 0.01 0.03 -0.09 -0.21 0.48 22 1 -0.03 0.08 -0.12 -0.07 0.06 -0.02 0.04 0.12 -0.25 23 1 -0.01 0.02 0.04 -0.01 0.06 0.01 0.08 0.27 -0.48 24 1 0.05 0.26 0.49 -0.10 -0.15 0.24 0.02 0.11 0.17 25 1 -0.16 0.11 -0.05 -0.26 0.05 0.03 -0.02 -0.04 0.03 26 1 0.14 -0.19 -0.06 -0.32 0.13 0.03 0.05 0.05 0.02 27 1 -0.26 0.01 0.07 -0.12 -0.04 -0.04 -0.02 -0.03 0.03 28 1 0.03 -0.03 -0.15 0.21 0.03 -0.38 -0.00 0.01 -0.03 28 29 30 A A A Frequencies -- 942.7083 951.4951 959.2218 Red. masses -- 1.4331 2.0892 1.3715 Frc consts -- 0.7504 1.1144 0.7435 IR Inten -- 1.9761 3.7381 0.5587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.07 -0.11 0.06 -0.01 0.04 -0.01 2 6 -0.02 0.05 0.08 -0.01 0.12 -0.04 0.01 -0.04 -0.00 3 6 0.01 -0.03 -0.06 -0.10 -0.04 0.02 0.02 0.02 0.01 4 6 0.00 -0.02 -0.03 0.04 -0.05 0.04 -0.00 0.02 -0.01 5 6 0.02 0.05 0.09 0.11 0.09 -0.05 -0.03 -0.03 -0.00 6 6 -0.00 -0.05 -0.04 -0.09 0.01 -0.05 0.02 0.01 0.02 7 1 -0.06 -0.12 0.21 -0.20 -0.12 -0.12 0.06 0.05 -0.02 8 1 0.07 0.31 -0.21 -0.04 -0.13 0.02 0.00 -0.02 0.03 9 1 0.19 0.28 -0.10 0.12 -0.10 0.12 -0.06 -0.02 -0.01 10 1 -0.02 -0.23 -0.11 0.31 0.25 0.12 -0.07 -0.03 -0.01 11 7 -0.01 0.01 0.00 -0.03 0.06 -0.01 0.01 -0.02 0.00 12 1 -0.03 0.01 0.00 -0.10 0.06 -0.03 0.03 -0.01 -0.00 13 6 -0.01 0.00 0.00 -0.03 0.01 0.02 0.00 -0.01 0.01 14 6 -0.00 -0.00 -0.02 0.00 -0.01 -0.04 0.02 0.03 -0.05 15 6 -0.00 -0.02 0.02 0.01 -0.05 0.01 -0.02 -0.01 0.05 16 6 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.02 0.04 17 6 0.01 0.01 -0.02 0.03 0.03 -0.02 0.01 0.04 -0.10 18 6 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.05 19 1 0.02 0.03 -0.06 0.03 0.04 -0.10 0.07 0.15 -0.33 20 1 -0.02 -0.05 0.12 -0.02 -0.08 0.23 -0.13 -0.28 0.61 21 1 -0.00 -0.00 0.02 0.02 0.05 -0.03 0.03 0.09 -0.25 22 1 0.04 0.06 -0.15 0.09 0.04 -0.17 0.03 0.13 -0.25 23 1 -0.02 -0.03 0.04 -0.04 -0.08 0.12 -0.05 -0.18 0.34 24 1 -0.02 0.09 0.32 -0.27 -0.25 0.07 0.05 0.00 -0.14 25 1 -0.10 0.31 -0.12 -0.03 -0.02 0.08 0.04 -0.05 -0.00 26 1 -0.01 -0.23 -0.11 0.04 0.23 0.04 -0.01 -0.03 0.01 27 1 0.07 0.30 -0.21 0.03 -0.24 0.12 -0.02 0.00 0.01 28 1 -0.02 -0.13 0.24 0.19 -0.37 0.10 -0.04 0.11 -0.07 31 32 33 A A A Frequencies -- 983.8217 995.5315 1012.4558 Red. masses -- 1.2351 2.6482 5.8544 Frc consts -- 0.7044 1.5463 3.5358 IR Inten -- 0.7825 2.5932 1.9483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.15 -0.04 -0.02 0.01 0.01 0.00 2 6 -0.01 0.02 -0.00 -0.04 0.07 -0.07 -0.00 -0.01 0.00 3 6 0.01 -0.01 -0.01 0.17 -0.05 0.05 -0.01 0.00 -0.00 4 6 -0.00 -0.00 0.01 0.01 -0.00 0.02 0.01 0.00 0.00 5 6 0.01 0.02 -0.00 0.03 0.16 -0.09 -0.00 -0.01 0.00 6 6 0.00 -0.01 -0.00 0.10 -0.13 0.05 -0.01 0.01 -0.00 7 1 -0.01 -0.02 0.04 0.14 -0.07 0.39 -0.01 0.00 -0.03 8 1 -0.01 0.02 -0.02 -0.23 0.05 -0.04 0.00 -0.02 0.01 9 1 0.01 0.01 0.01 -0.19 -0.04 0.05 -0.01 0.00 -0.01 10 1 0.01 0.02 0.00 -0.09 0.36 0.01 0.00 -0.01 0.00 11 7 -0.01 -0.00 0.00 -0.08 -0.04 0.00 0.02 0.00 -0.00 12 1 -0.01 0.00 -0.01 -0.11 -0.05 0.04 -0.02 0.00 -0.01 13 6 -0.00 0.00 -0.00 -0.05 0.01 -0.01 0.01 -0.01 0.01 14 6 -0.02 -0.03 0.05 -0.00 -0.01 -0.01 -0.26 -0.24 -0.18 15 6 0.02 0.03 -0.09 0.00 -0.03 0.00 -0.00 0.09 0.04 16 6 -0.01 -0.03 0.06 0.00 -0.01 -0.01 0.31 -0.12 0.01 17 6 0.01 0.02 -0.04 0.04 0.02 0.02 -0.06 -0.07 -0.05 18 6 -0.00 -0.01 0.01 0.00 0.03 0.01 -0.04 0.36 0.15 19 1 0.03 0.07 -0.15 0.00 0.02 0.03 0.11 0.39 0.18 20 1 -0.07 -0.13 0.33 0.08 0.00 -0.02 -0.01 -0.13 -0.03 21 1 0.09 0.17 -0.38 -0.01 -0.05 0.02 0.33 -0.11 -0.00 22 1 -0.09 -0.27 0.57 0.02 0.01 -0.09 0.07 0.09 0.06 23 1 0.06 0.23 -0.41 0.01 -0.08 0.05 -0.16 -0.39 -0.17 24 1 0.01 0.03 0.09 0.14 -0.16 -0.12 -0.01 -0.01 -0.01 25 1 -0.03 0.01 0.01 0.03 -0.12 0.09 0.00 -0.00 -0.00 26 1 -0.01 0.02 0.00 -0.08 0.26 0.06 -0.01 -0.02 -0.00 27 1 0.02 0.01 -0.01 0.20 0.07 -0.06 -0.01 -0.02 0.01 28 1 -0.01 -0.02 0.03 -0.30 0.21 0.22 0.02 0.00 -0.03 34 35 36 A A A Frequencies -- 1058.2929 1075.9657 1103.7227 Red. masses -- 2.1552 1.8901 1.5927 Frc consts -- 1.4222 1.2892 1.1432 IR Inten -- 2.5551 0.3520 0.7554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.03 0.08 -0.06 -0.04 0.09 -0.03 2 6 0.01 -0.02 0.01 -0.04 -0.06 0.00 0.11 -0.03 -0.01 3 6 -0.01 0.01 -0.00 0.05 0.07 -0.01 -0.09 -0.02 0.00 4 6 0.03 0.00 -0.00 -0.01 0.04 -0.01 0.03 -0.05 0.01 5 6 -0.01 -0.00 0.00 0.14 0.00 0.03 0.01 0.04 0.01 6 6 -0.01 0.00 0.00 -0.14 -0.09 0.04 -0.03 -0.06 0.02 7 1 -0.01 -0.00 -0.01 -0.33 -0.31 0.06 -0.17 -0.21 0.14 8 1 0.00 -0.01 0.01 -0.15 -0.26 0.11 -0.12 -0.09 0.04 9 1 -0.02 0.01 -0.01 0.33 -0.03 0.10 0.02 0.05 0.01 10 1 -0.04 -0.01 -0.01 0.36 -0.00 0.10 0.05 0.01 0.00 11 7 0.02 -0.02 0.00 -0.03 -0.03 0.00 -0.00 0.01 -0.01 12 1 0.02 -0.02 0.02 0.01 -0.03 0.01 -0.10 0.01 -0.01 13 6 -0.01 0.00 -0.00 -0.03 -0.00 -0.01 0.01 0.03 0.02 14 6 -0.05 0.06 0.01 0.02 0.00 0.01 -0.05 -0.01 -0.01 15 6 -0.04 -0.15 -0.07 -0.00 0.00 0.00 0.02 -0.02 -0.01 16 6 0.16 -0.06 0.01 -0.01 -0.01 -0.01 0.00 0.04 0.02 17 6 0.07 0.14 0.07 0.03 0.01 0.01 -0.03 -0.02 -0.02 18 6 -0.07 -0.01 -0.02 -0.01 0.02 0.01 0.03 -0.04 -0.01 19 1 -0.40 -0.04 -0.10 -0.04 0.02 -0.00 0.20 -0.02 0.04 20 1 -0.18 0.43 0.15 0.06 -0.02 0.00 -0.08 0.03 -0.01 21 1 0.18 -0.06 0.01 -0.03 -0.08 -0.04 0.07 0.22 0.11 22 1 -0.40 -0.20 -0.19 -0.05 -0.00 -0.02 0.16 -0.01 0.02 23 1 -0.31 0.29 0.14 0.08 -0.07 0.00 -0.15 0.10 0.02 24 1 -0.03 -0.03 -0.01 0.26 0.30 -0.15 -0.22 -0.16 0.09 25 1 0.03 -0.00 -0.01 -0.12 -0.02 -0.01 0.27 -0.06 -0.02 26 1 0.04 -0.04 -0.01 -0.25 -0.01 0.02 0.48 -0.09 -0.04 27 1 -0.02 0.01 -0.01 -0.09 0.11 -0.08 -0.10 0.21 -0.09 28 1 -0.01 0.04 -0.03 0.02 0.12 -0.16 -0.15 0.35 -0.17 37 38 39 A A A Frequencies -- 1112.1736 1121.1167 1174.5262 Red. masses -- 1.7863 1.5223 1.1696 Frc consts -- 1.3018 1.1274 0.9506 IR Inten -- 1.4121 6.1722 7.9395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.11 0.01 -0.02 0.01 -0.00 0.00 -0.01 2 6 0.01 0.04 0.12 -0.05 0.01 -0.01 -0.01 0.03 0.04 3 6 -0.01 -0.02 -0.08 0.06 0.02 0.00 -0.00 -0.02 -0.04 4 6 -0.00 0.01 0.07 -0.05 0.03 -0.01 -0.01 -0.02 -0.05 5 6 0.01 -0.04 -0.11 0.02 -0.01 0.01 0.01 0.03 0.07 6 6 -0.02 0.05 0.11 0.00 -0.00 -0.01 0.01 -0.01 -0.03 7 1 -0.11 -0.06 -0.20 0.08 0.08 -0.02 0.10 0.09 0.00 8 1 0.24 -0.09 0.17 -0.01 -0.00 -0.01 -0.30 -0.26 0.09 9 1 0.17 -0.30 0.16 0.01 -0.00 -0.00 -0.36 0.19 -0.13 10 1 -0.17 0.25 0.03 0.07 -0.03 0.02 0.33 -0.15 0.04 11 7 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.01 0.01 0.01 12 1 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.01 0.01 -0.01 13 6 0.00 0.01 -0.00 0.03 0.03 0.01 0.00 -0.00 0.00 14 6 -0.01 0.00 -0.00 -0.09 0.00 -0.02 0.00 -0.00 0.00 15 6 0.00 -0.01 -0.00 0.01 -0.05 -0.02 -0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.03 0.07 0.04 -0.00 -0.00 -0.00 17 6 -0.01 -0.00 -0.00 -0.06 -0.03 -0.02 -0.00 0.00 0.00 18 6 0.01 -0.01 -0.00 0.07 -0.06 -0.01 -0.00 -0.00 -0.00 19 1 0.05 -0.00 0.01 0.40 -0.03 0.07 -0.02 -0.00 -0.00 20 1 -0.02 0.01 -0.00 -0.20 0.12 0.01 -0.01 0.01 0.00 21 1 0.01 0.04 0.02 0.17 0.44 0.23 -0.01 -0.03 -0.02 22 1 0.03 -0.00 0.00 0.18 -0.03 -0.00 -0.00 0.00 0.00 23 1 -0.03 0.02 0.01 -0.35 0.24 0.12 0.02 -0.01 -0.01 24 1 -0.03 0.00 0.02 0.19 0.16 -0.11 -0.02 0.03 0.14 25 1 0.40 0.25 -0.14 -0.14 0.00 0.02 0.43 0.05 -0.06 26 1 -0.25 -0.22 -0.07 -0.27 0.08 0.03 -0.27 -0.03 -0.01 27 1 0.31 -0.05 -0.09 0.02 -0.08 0.04 0.16 -0.33 0.16 28 1 -0.14 0.13 0.16 0.06 -0.15 0.06 -0.07 0.15 -0.07 40 41 42 A A A Frequencies -- 1190.8792 1203.7975 1210.3266 Red. masses -- 1.1027 3.0378 1.4741 Frc consts -- 0.9214 2.5937 1.2723 IR Inten -- 0.8615 31.7200 0.8588 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.06 0.00 -0.01 0.02 -0.09 0.03 2 6 -0.00 -0.00 0.01 -0.06 -0.06 0.04 -0.08 0.04 0.01 3 6 -0.00 0.01 -0.00 0.02 0.09 -0.03 0.07 0.05 0.00 4 6 0.02 0.00 -0.00 0.30 0.04 0.01 0.02 0.01 -0.01 5 6 -0.00 0.00 0.00 0.01 0.01 0.04 -0.07 -0.05 -0.02 6 6 -0.00 0.00 -0.00 -0.05 0.03 -0.03 0.03 0.08 -0.03 7 1 0.00 0.01 -0.01 0.05 0.15 -0.16 -0.35 -0.35 0.10 8 1 -0.01 -0.01 0.00 -0.08 -0.09 0.02 0.18 0.13 -0.05 9 1 -0.03 0.01 -0.01 -0.25 0.13 -0.11 -0.02 -0.06 -0.01 10 1 -0.03 -0.00 -0.01 -0.47 0.00 -0.12 0.39 -0.10 0.09 11 7 -0.00 -0.01 0.00 -0.09 -0.12 0.00 -0.01 -0.02 0.00 12 1 -0.02 -0.01 0.01 -0.30 -0.14 0.09 0.01 -0.02 0.00 13 6 -0.02 -0.00 -0.00 -0.16 0.06 -0.01 -0.00 -0.01 -0.01 14 6 0.00 -0.00 0.00 -0.03 0.01 0.01 -0.01 0.01 0.00 15 6 -0.04 -0.01 -0.01 0.04 -0.05 -0.01 0.01 -0.00 0.00 16 6 0.02 0.05 0.03 -0.02 0.01 -0.00 0.00 0.00 0.00 17 6 0.04 -0.03 -0.01 0.05 0.01 0.02 0.00 -0.00 -0.00 18 6 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 19 1 -0.19 -0.02 -0.05 0.31 0.04 0.10 -0.00 0.00 -0.00 20 1 0.35 -0.38 -0.09 0.09 -0.03 0.00 0.03 -0.03 -0.01 21 1 0.20 0.55 0.28 -0.04 -0.06 -0.03 0.00 0.01 0.01 22 1 -0.45 -0.06 -0.10 0.32 -0.02 0.06 0.05 0.01 0.01 23 1 0.13 -0.13 -0.06 0.01 -0.00 -0.05 -0.06 0.06 0.02 24 1 -0.01 -0.01 0.01 -0.14 -0.07 0.07 -0.01 -0.07 -0.00 25 1 0.01 0.00 -0.00 -0.07 0.02 -0.02 -0.14 0.06 0.02 26 1 -0.00 -0.01 -0.00 -0.03 -0.12 0.00 0.32 -0.02 -0.01 27 1 0.01 -0.02 0.01 0.01 -0.13 0.05 0.11 -0.19 0.08 28 1 0.00 0.01 -0.01 0.07 0.00 -0.09 -0.21 0.45 -0.18 43 44 45 A A A Frequencies -- 1213.2316 1283.4083 1294.6939 Red. masses -- 1.1333 1.3065 1.8921 Frc consts -- 0.9828 1.2679 1.8687 IR Inten -- 7.9438 24.6557 35.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.10 0.00 -0.01 -0.04 2 6 -0.01 0.00 0.00 -0.02 0.00 -0.02 0.01 -0.00 0.01 3 6 -0.00 0.00 -0.00 0.01 -0.01 -0.03 0.01 -0.03 0.02 4 6 0.01 -0.01 0.00 -0.01 0.02 0.02 -0.06 0.03 -0.03 5 6 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 6 6 0.00 0.01 -0.00 0.01 -0.03 -0.09 -0.01 -0.00 0.04 7 1 -0.03 -0.03 0.01 -0.07 -0.12 0.15 0.10 0.11 -0.07 8 1 0.02 0.01 -0.01 0.03 0.22 -0.21 -0.03 -0.11 0.09 9 1 -0.01 -0.00 -0.00 0.49 -0.03 0.10 -0.06 0.00 -0.01 10 1 0.01 -0.00 0.00 -0.24 0.00 -0.05 0.18 -0.01 0.05 11 7 0.01 -0.01 -0.00 0.02 -0.01 0.00 0.06 -0.01 0.00 12 1 0.02 -0.00 -0.01 0.16 -0.01 0.00 0.61 0.01 -0.04 13 6 -0.02 0.01 -0.00 -0.05 -0.02 -0.02 -0.17 -0.09 -0.08 14 6 0.04 -0.03 -0.01 -0.01 0.02 0.01 -0.04 0.08 0.02 15 6 -0.05 -0.01 -0.02 0.02 -0.01 0.00 0.07 -0.02 0.01 16 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 -0.02 17 6 -0.03 0.04 0.01 0.00 0.01 0.01 -0.00 0.06 0.03 18 6 0.05 0.00 0.01 0.00 0.01 0.00 0.02 0.04 0.02 19 1 0.49 0.05 0.13 0.10 0.02 0.03 0.39 0.09 0.12 20 1 -0.31 0.35 0.09 0.06 -0.05 -0.01 0.24 -0.19 -0.04 21 1 -0.00 0.03 0.01 0.00 0.01 0.01 0.02 0.04 0.02 22 1 -0.47 -0.07 -0.11 0.01 -0.01 -0.00 -0.02 -0.03 -0.02 23 1 0.35 -0.35 -0.13 -0.02 0.03 0.01 -0.09 0.13 0.04 24 1 -0.00 0.01 0.02 -0.05 -0.06 0.03 -0.16 -0.24 0.09 25 1 -0.00 0.00 0.00 0.51 -0.12 -0.02 -0.14 0.02 0.01 26 1 0.05 -0.00 -0.00 -0.29 0.08 0.02 0.13 -0.05 -0.02 27 1 0.01 -0.01 0.01 -0.12 -0.15 0.18 0.02 0.10 -0.09 28 1 -0.01 0.03 -0.02 0.00 0.10 -0.14 0.02 -0.06 0.05 46 47 48 A A A Frequencies -- 1309.9332 1339.8547 1360.8046 Red. masses -- 1.2280 1.7837 2.0323 Frc consts -- 1.2415 1.8866 2.2173 IR Inten -- 3.5872 120.2551 46.4023 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.02 0.01 -0.02 0.03 -0.04 0.01 2 6 -0.02 0.03 0.03 -0.01 0.04 0.00 0.01 -0.02 -0.00 3 6 0.03 -0.01 0.02 -0.05 -0.05 0.02 0.04 0.02 -0.01 4 6 -0.05 0.02 0.01 -0.04 -0.08 0.03 -0.05 0.06 -0.02 5 6 0.02 0.02 0.04 0.01 0.00 0.01 -0.07 0.01 -0.01 6 6 -0.03 -0.03 -0.05 0.02 0.01 -0.02 -0.03 -0.04 0.03 7 1 0.21 0.23 -0.13 -0.09 -0.10 0.05 0.26 0.28 -0.12 8 1 -0.30 -0.21 0.03 -0.05 -0.02 -0.01 0.02 0.01 0.01 9 1 0.41 0.04 0.08 -0.04 0.00 -0.01 0.26 -0.02 0.07 10 1 -0.34 0.02 -0.07 -0.22 0.01 -0.05 0.34 -0.03 0.09 11 7 -0.03 0.01 -0.00 0.13 -0.01 -0.00 0.06 -0.05 0.00 12 1 0.03 0.01 0.01 0.15 -0.01 -0.04 0.17 -0.05 0.01 13 6 0.04 -0.02 -0.00 -0.10 0.11 0.02 -0.03 0.16 0.05 14 6 0.01 -0.01 -0.00 -0.05 0.04 0.00 0.02 -0.03 -0.01 15 6 -0.01 0.01 0.01 -0.00 -0.05 -0.02 -0.09 -0.04 -0.04 16 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.06 0.03 17 6 -0.01 -0.00 -0.00 0.03 0.00 0.01 0.08 -0.06 -0.01 18 6 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.09 -0.02 -0.02 19 1 -0.03 -0.00 -0.01 -0.11 -0.02 -0.03 -0.06 -0.01 -0.02 20 1 -0.03 0.02 0.00 0.02 0.02 0.01 -0.07 0.10 0.03 21 1 -0.00 -0.00 -0.00 0.03 0.07 0.04 0.00 -0.01 -0.01 22 1 -0.07 0.01 -0.01 0.33 -0.02 0.06 0.31 -0.01 0.07 23 1 -0.04 0.05 0.02 0.22 -0.28 -0.06 0.18 -0.20 -0.08 24 1 -0.04 -0.12 -0.01 0.39 0.47 -0.16 -0.28 -0.35 0.13 25 1 -0.26 0.11 0.01 -0.07 0.06 0.01 -0.02 -0.01 -0.00 26 1 0.31 -0.08 -0.02 0.27 0.01 -0.01 -0.12 0.01 0.01 27 1 0.19 -0.28 0.09 0.14 -0.23 0.10 -0.08 0.21 -0.11 28 1 -0.09 0.25 -0.16 -0.01 0.00 -0.00 -0.04 0.14 -0.09 49 50 51 A A A Frequencies -- 1372.2257 1385.6855 1395.6758 Red. masses -- 1.9058 1.4801 1.6845 Frc consts -- 2.1144 1.6744 1.9332 IR Inten -- 7.7766 12.0281 22.7270 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.02 -0.02 0.02 0.08 -0.04 0.04 2 6 0.01 -0.01 -0.00 0.17 0.01 0.00 -0.09 0.03 -0.01 3 6 0.01 0.02 -0.01 -0.07 -0.01 0.00 0.03 -0.03 0.01 4 6 0.01 0.02 -0.00 0.03 -0.02 0.00 -0.07 -0.00 -0.01 5 6 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.13 -0.01 0.00 6 6 -0.02 -0.02 0.01 -0.04 -0.05 0.01 -0.12 -0.05 0.04 7 1 0.10 0.12 -0.07 0.06 0.07 -0.07 0.12 0.22 -0.16 8 1 0.04 0.03 -0.01 0.18 0.29 -0.16 0.37 0.32 -0.14 9 1 0.04 0.00 0.01 -0.08 -0.00 -0.01 -0.46 0.02 -0.10 10 1 0.08 0.00 0.02 0.05 0.01 0.00 -0.21 0.08 -0.04 11 7 -0.02 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 0.00 12 1 -0.11 -0.01 0.01 -0.04 0.01 0.00 0.02 0.01 -0.01 13 6 0.01 -0.03 -0.01 -0.02 -0.01 -0.01 0.01 -0.00 0.00 14 6 -0.10 0.10 0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.00 15 6 0.06 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.05 -0.13 -0.07 0.00 0.01 0.00 0.00 0.01 0.01 17 6 -0.05 0.04 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 18 6 0.15 0.01 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.48 -0.07 -0.13 0.09 0.01 0.03 0.01 0.00 0.00 20 1 -0.20 0.20 0.05 0.06 -0.06 -0.01 0.01 -0.02 -0.01 21 1 0.12 0.34 0.18 -0.02 -0.05 -0.02 -0.01 -0.03 -0.02 22 1 0.24 0.03 0.05 -0.05 -0.01 -0.02 -0.04 -0.00 -0.01 23 1 0.31 -0.34 -0.11 -0.03 0.03 0.01 -0.04 0.04 0.02 24 1 -0.11 -0.11 0.06 0.03 0.10 -0.04 0.08 0.03 -0.00 25 1 -0.01 -0.01 0.00 -0.48 0.14 0.03 0.31 -0.04 -0.02 26 1 -0.11 0.02 0.01 -0.46 0.10 0.03 0.23 0.02 -0.00 27 1 -0.06 0.13 -0.06 0.10 -0.19 0.11 -0.14 0.12 -0.05 28 1 -0.04 0.12 -0.07 -0.20 0.39 -0.18 -0.04 0.27 -0.19 52 53 54 A A A Frequencies -- 1401.2063 1411.0345 1486.4152 Red. masses -- 1.4570 1.6254 2.0592 Frc consts -- 1.6854 1.9067 2.6806 IR Inten -- 0.5987 0.3516 46.5924 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.14 0.06 0.02 0.04 -0.02 0.00 0.01 -0.01 2 6 0.00 0.04 -0.03 -0.07 0.00 0.01 -0.00 -0.02 0.00 3 6 -0.03 -0.01 -0.00 -0.02 0.01 -0.00 0.04 0.03 -0.01 4 6 0.03 -0.05 0.02 0.08 -0.06 0.02 -0.07 0.03 0.00 5 6 -0.03 0.01 0.01 -0.13 0.06 -0.04 0.02 -0.01 0.00 6 6 0.02 0.07 -0.02 -0.03 -0.09 0.05 0.00 0.01 -0.01 7 1 0.04 0.08 -0.10 0.34 0.32 -0.11 -0.03 -0.03 0.06 8 1 -0.26 -0.32 0.16 0.11 0.18 -0.08 0.02 -0.05 0.02 9 1 0.13 0.05 0.00 0.28 -0.04 0.11 -0.01 -0.05 0.04 10 1 -0.08 0.01 -0.01 0.46 -0.03 0.08 -0.04 -0.04 -0.04 11 7 0.02 0.01 -0.00 0.01 0.01 0.00 0.08 -0.03 -0.01 12 1 -0.07 0.01 -0.01 -0.19 0.01 -0.02 -0.44 -0.04 0.00 13 6 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 0.09 0.05 14 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.11 0.01 -0.02 15 6 0.02 -0.00 0.00 0.04 0.00 0.01 0.13 -0.05 0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.06 0.03 17 6 -0.01 0.02 0.00 -0.02 0.03 0.01 -0.12 0.08 0.01 18 6 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.04 -0.07 -0.02 19 1 0.08 0.00 0.02 0.07 -0.00 0.02 -0.02 -0.10 -0.04 20 1 0.07 -0.07 -0.02 0.08 -0.09 -0.02 0.26 -0.35 -0.10 21 1 -0.02 -0.06 -0.03 -0.02 -0.07 -0.03 -0.14 -0.43 -0.21 22 1 -0.08 -0.01 -0.02 -0.12 -0.01 -0.03 -0.28 -0.11 -0.11 23 1 -0.05 0.04 0.02 -0.06 0.04 0.02 0.08 -0.20 -0.08 24 1 0.19 0.26 -0.08 0.22 0.29 -0.09 -0.15 -0.19 0.07 25 1 0.11 -0.04 0.01 0.16 0.01 -0.04 -0.05 0.01 -0.01 26 1 -0.16 0.10 0.00 0.26 -0.02 0.00 -0.01 0.01 0.01 27 1 -0.18 0.54 -0.29 0.06 -0.07 0.03 -0.05 -0.04 0.01 28 1 -0.14 0.28 -0.12 0.09 -0.09 -0.04 -0.00 -0.02 0.07 55 56 57 A A A Frequencies -- 1508.5172 1517.6995 1519.6861 Red. masses -- 1.0953 1.0816 1.0944 Frc consts -- 1.4685 1.4678 1.4891 IR Inten -- 3.4895 1.6505 3.2882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.01 0.00 -0.01 -0.04 0.00 0.04 2 6 0.00 0.04 0.00 -0.00 -0.06 0.00 -0.01 -0.02 0.00 3 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 4 6 0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 5 6 -0.01 -0.06 -0.00 -0.01 -0.05 0.00 0.01 -0.00 0.00 6 6 -0.02 -0.00 -0.02 0.01 -0.00 0.00 0.03 -0.01 0.05 7 1 0.04 0.07 0.23 -0.00 -0.02 -0.01 -0.12 -0.16 -0.45 8 1 0.22 -0.12 0.06 -0.02 0.00 -0.00 -0.37 0.29 -0.12 9 1 0.10 0.33 -0.30 0.10 0.33 -0.30 -0.04 -0.01 0.00 10 1 0.01 0.38 0.27 -0.01 0.38 0.27 -0.01 -0.01 -0.00 11 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 13 6 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 14 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 15 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 16 6 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 17 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 20 1 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.01 21 1 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 22 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 23 1 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 24 1 0.02 0.01 -0.00 -0.01 -0.01 0.01 -0.02 -0.03 0.01 25 1 -0.02 -0.24 0.22 0.04 0.38 -0.34 0.03 0.07 -0.07 26 1 -0.05 -0.27 -0.19 0.09 0.41 0.30 0.01 0.08 0.07 27 1 0.31 0.09 -0.03 -0.11 -0.05 0.01 0.45 0.20 -0.06 28 1 0.08 -0.11 -0.29 -0.03 0.03 0.12 0.14 -0.19 -0.44 58 59 60 A A A Frequencies -- 1533.1686 1547.8868 1567.9123 Red. masses -- 1.1063 2.2175 1.8798 Frc consts -- 1.5321 3.1303 2.7227 IR Inten -- 0.5502 73.1793 190.5064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.04 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.03 -0.03 0.01 4 6 -0.00 -0.01 0.00 -0.02 0.00 0.00 0.08 -0.01 -0.01 5 6 0.01 0.03 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 6 6 -0.04 0.02 -0.04 0.00 -0.00 0.00 -0.01 -0.00 -0.00 7 1 0.07 0.13 0.42 -0.00 -0.00 -0.01 0.02 0.03 0.04 8 1 0.34 -0.27 0.12 -0.01 0.01 -0.00 0.05 -0.02 0.01 9 1 -0.06 -0.18 0.16 0.00 0.02 -0.02 -0.03 -0.03 0.02 10 1 -0.02 -0.20 -0.15 -0.01 0.03 0.01 0.02 -0.05 -0.03 11 7 0.01 0.00 0.00 -0.02 0.02 0.00 -0.15 -0.01 -0.00 12 1 -0.03 0.00 0.00 -0.24 0.02 -0.00 0.82 0.01 0.02 13 6 -0.00 -0.01 -0.00 0.14 -0.08 -0.01 0.08 0.02 0.02 14 6 0.01 -0.00 0.00 -0.01 0.09 0.04 -0.06 0.05 0.01 15 6 -0.00 0.00 0.00 -0.14 -0.02 -0.04 -0.02 -0.06 -0.03 16 6 -0.00 -0.01 -0.00 0.08 -0.08 -0.02 0.06 0.10 0.06 17 6 0.01 -0.00 0.00 -0.04 0.13 0.05 -0.07 -0.01 -0.02 18 6 -0.00 0.00 0.00 -0.12 -0.04 -0.04 0.06 -0.02 0.00 19 1 0.01 0.01 0.01 0.50 0.02 0.10 -0.13 -0.04 -0.06 20 1 -0.00 0.01 0.00 0.32 -0.25 -0.04 0.03 -0.14 -0.05 21 1 0.01 0.02 0.01 0.16 0.07 0.06 -0.07 -0.27 -0.13 22 1 0.01 0.01 0.00 0.47 0.04 0.11 0.04 -0.07 -0.02 23 1 -0.01 0.02 0.00 0.29 -0.22 -0.04 0.18 -0.20 -0.07 24 1 -0.02 -0.02 0.00 -0.02 -0.02 0.01 0.08 0.10 -0.04 25 1 0.02 0.24 -0.22 0.02 0.00 -0.01 0.04 0.03 -0.03 26 1 0.03 0.26 0.20 0.01 0.00 0.00 0.01 0.03 0.02 27 1 0.33 0.13 -0.04 0.00 -0.00 0.00 -0.01 0.00 -0.00 28 1 0.07 -0.12 -0.33 0.00 -0.01 0.00 -0.01 0.02 -0.00 61 62 63 A A A Frequencies -- 1647.7621 1664.3175 1738.2257 Red. masses -- 4.3338 5.5812 5.8028 Frc consts -- 6.9327 9.1085 10.3299 IR Inten -- 27.0224 125.0346 53.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 -0.01 3 6 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.13 -0.40 0.11 4 6 0.03 0.01 -0.01 0.01 -0.02 0.01 0.09 0.47 -0.12 5 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.05 0.01 6 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.05 -0.01 8 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.01 9 1 -0.02 -0.01 0.00 -0.00 0.01 -0.01 0.10 -0.12 0.11 10 1 0.00 -0.02 -0.01 0.00 0.01 0.00 0.20 -0.17 -0.02 11 7 -0.09 -0.04 -0.01 0.02 -0.01 -0.00 -0.00 -0.06 0.00 12 1 0.63 -0.02 0.02 0.05 -0.01 -0.01 -0.42 -0.07 0.06 13 6 0.10 0.25 0.12 -0.19 0.09 -0.00 -0.02 0.01 0.00 14 6 0.01 -0.16 -0.07 0.25 -0.16 -0.02 0.01 -0.01 -0.00 15 6 0.12 0.11 0.08 -0.28 0.03 -0.04 -0.01 -0.00 -0.00 16 6 -0.09 -0.24 -0.12 0.13 -0.05 0.00 0.01 -0.00 0.00 17 6 -0.01 0.16 0.07 -0.24 0.17 0.03 -0.01 0.01 0.00 18 6 -0.11 -0.11 -0.07 0.30 -0.05 0.04 0.02 -0.01 0.00 19 1 0.18 -0.08 -0.00 -0.34 -0.13 -0.12 -0.02 -0.02 -0.00 20 1 0.20 -0.06 0.01 0.18 -0.30 -0.10 0.01 -0.02 -0.01 21 1 0.10 0.29 0.15 0.15 -0.06 0.00 0.01 -0.00 -0.00 22 1 -0.21 0.09 -0.01 0.32 0.10 0.12 0.02 0.00 0.01 23 1 -0.20 0.05 -0.02 -0.19 0.32 0.10 0.01 0.01 -0.01 24 1 0.03 0.03 -0.01 -0.03 -0.01 0.01 0.38 0.14 -0.02 25 1 0.02 0.01 -0.01 -0.04 -0.01 0.02 0.17 0.08 -0.09 26 1 0.00 0.01 0.00 -0.03 -0.01 -0.01 0.22 0.11 0.05 27 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.01 28 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.04 0.02 64 65 66 A A A Frequencies -- 2985.5190 2995.8784 3029.6283 Red. masses -- 1.0733 1.0699 1.0685 Frc consts -- 5.6364 5.6576 5.7786 IR Inten -- 54.1182 32.0739 19.0537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.00 0.00 0.00 0.03 -0.01 -0.05 2 6 -0.01 -0.06 -0.05 0.00 0.00 0.00 -0.00 -0.02 0.03 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.06 -0.04 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.02 7 1 -0.01 0.01 0.00 0.04 -0.04 0.00 -0.02 0.02 0.00 8 1 0.00 -0.01 -0.01 0.00 -0.04 -0.08 0.01 -0.14 -0.28 9 1 -0.00 0.01 0.01 -0.11 0.62 0.72 0.00 0.01 0.01 10 1 0.00 0.00 -0.00 0.06 0.11 -0.21 -0.02 -0.04 0.06 11 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 25 1 0.15 0.61 0.75 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 26 1 0.00 0.07 -0.15 -0.00 0.00 -0.00 0.02 0.23 -0.36 27 1 0.00 -0.04 -0.08 -0.00 -0.01 -0.02 -0.00 0.34 0.68 28 1 -0.05 -0.03 -0.00 0.02 0.01 0.00 -0.31 -0.16 -0.06 67 68 69 A A A Frequencies -- 3035.4654 3047.0729 3055.9105 Red. masses -- 1.0651 1.0834 1.0883 Frc consts -- 5.7823 5.9263 5.9882 IR Inten -- 15.3257 62.9921 42.1574 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.02 -0.00 -0.02 0.01 0.01 0.01 2 6 -0.00 -0.01 0.02 0.00 0.03 -0.07 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.02 0.03 -0.07 6 6 -0.03 -0.00 -0.05 -0.01 0.01 0.00 -0.02 0.01 -0.02 7 1 0.35 -0.32 -0.01 0.10 -0.09 -0.00 0.19 -0.17 -0.00 8 1 -0.02 0.33 0.66 -0.00 -0.00 -0.00 -0.01 0.10 0.20 9 1 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.15 0.15 10 1 0.08 0.17 -0.27 0.01 0.01 -0.02 -0.22 -0.48 0.73 11 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 25 1 -0.00 -0.01 -0.01 0.02 0.11 0.10 -0.00 -0.00 -0.01 26 1 0.01 0.12 -0.17 -0.03 -0.48 0.71 0.00 0.01 -0.02 27 1 0.00 0.06 0.11 -0.00 0.17 0.33 0.00 -0.02 -0.04 28 1 -0.22 -0.11 -0.04 -0.25 -0.13 -0.04 -0.10 -0.05 -0.02 70 71 72 A A A Frequencies -- 3077.1808 3082.4853 3166.4294 Red. masses -- 1.0971 1.1057 1.0873 Frc consts -- 6.1205 6.1898 6.4228 IR Inten -- 72.9713 58.3226 15.1925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 -0.03 -0.03 -0.04 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 6 6 -0.04 0.04 0.01 0.04 -0.05 -0.04 -0.00 -0.00 -0.00 7 1 0.43 -0.38 0.01 -0.45 0.40 -0.01 -0.00 0.00 -0.00 8 1 -0.00 -0.07 -0.14 -0.01 0.22 0.46 0.00 0.00 0.00 9 1 0.01 -0.04 -0.04 -0.01 0.07 0.08 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 -0.02 -0.05 0.07 0.00 0.00 -0.00 11 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 16 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.01 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.03 19 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.18 0.83 0.34 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.27 -0.22 -0.15 21 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.04 0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.07 0.03 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.01 0.05 0.06 0.01 0.05 0.05 0.00 0.00 0.00 26 1 -0.00 -0.00 0.01 -0.00 -0.03 0.04 0.00 0.00 -0.00 27 1 -0.01 0.13 0.26 -0.01 0.18 0.37 -0.00 0.00 0.00 28 1 0.65 0.32 0.09 0.37 0.18 0.05 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 3182.2534 3190.7726 3199.5851 Red. masses -- 1.0867 1.0920 1.0891 Frc consts -- 6.4838 6.5501 6.5693 IR Inten -- 1.2701 32.0694 23.2576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.05 -0.02 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 15 6 0.01 -0.06 -0.02 0.01 -0.04 -0.02 0.00 -0.01 -0.00 16 6 -0.04 0.02 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 17 6 0.02 0.01 0.01 -0.05 -0.04 -0.03 -0.00 -0.00 -0.00 18 6 -0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 19 1 0.05 -0.21 -0.09 -0.06 0.27 0.11 -0.00 0.01 0.01 20 1 -0.19 -0.15 -0.10 0.56 0.43 0.30 0.05 0.04 0.03 21 1 0.45 -0.18 0.02 -0.24 0.09 -0.01 0.08 -0.03 0.00 22 1 -0.15 0.71 0.29 -0.09 0.44 0.18 -0.01 0.06 0.03 23 1 -0.10 -0.08 -0.06 -0.07 -0.06 -0.04 0.12 0.09 0.07 24 1 -0.04 0.03 -0.01 -0.05 0.03 -0.01 0.75 -0.57 0.22 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 27 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3208.8205 3230.9538 3580.5665 Red. masses -- 1.0963 1.0919 1.0751 Frc consts -- 6.6506 6.7158 8.1211 IR Inten -- 25.7096 4.2784 11.1336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.01 12 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.99 0.15 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.01 -0.01 -0.00 -0.06 -0.05 -0.04 -0.00 0.00 0.00 15 6 -0.00 0.03 0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 16 6 -0.07 0.03 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.03 0.10 0.04 0.00 -0.01 -0.00 0.00 0.00 0.00 20 1 0.31 0.24 0.17 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 21 1 0.76 -0.29 0.03 -0.06 0.02 -0.00 0.00 -0.00 0.00 22 1 0.06 -0.28 -0.12 -0.04 0.18 0.07 0.00 0.00 0.00 23 1 0.09 0.07 0.05 0.69 0.52 0.41 -0.00 -0.00 -0.00 24 1 -0.08 0.06 -0.02 -0.13 0.10 -0.04 0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 173.12045 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 787.544974 4731.665816 5235.454405 X 0.999999 -0.000054 0.001385 Y 0.000044 0.999973 0.007377 Z -0.001385 -0.007377 0.999972 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10998 0.01831 0.01654 Rotational constants (GHZ): 2.29160 0.38142 0.34472 Zero-point vibrational energy 643677.6 (Joules/Mol) 153.84265 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.17 71.27 149.15 192.85 327.51 (Kelvin) 343.85 404.35 448.01 485.83 605.84 637.89 659.77 720.41 733.40 757.90 884.17 908.61 983.21 1023.95 1098.76 1159.34 1184.66 1206.96 1216.63 1230.64 1284.22 1298.44 1356.35 1368.99 1380.11 1415.50 1432.35 1456.70 1522.65 1548.07 1588.01 1600.17 1613.04 1689.88 1713.41 1732.00 1741.39 1745.57 1846.54 1862.78 1884.70 1927.75 1957.89 1974.33 1993.69 2008.07 2016.02 2030.16 2138.62 2170.42 2183.63 2186.49 2205.89 2227.06 2255.88 2370.76 2394.58 2500.92 4295.50 4310.40 4358.96 4367.36 4384.06 4396.77 4427.38 4435.01 4555.79 4578.55 4590.81 4603.49 4616.78 4648.62 5151.64 Zero-point correction= 0.245164 (Hartree/Particle) Thermal correction to Energy= 0.256455 Thermal correction to Enthalpy= 0.257399 Thermal correction to Gibbs Free Energy= 0.207178 Sum of electronic and zero-point Energies= -520.807468 Sum of electronic and thermal Energies= -520.796177 Sum of electronic and thermal Enthalpies= -520.795233 Sum of electronic and thermal Free Energies= -520.845453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 160.928 45.221 105.698 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.354 Rotational 0.889 2.981 31.345 Vibrational 159.150 39.259 32.999 Vibration 1 0.594 1.982 5.379 Vibration 2 0.595 1.978 4.836 Vibration 3 0.605 1.946 3.384 Vibration 4 0.613 1.919 2.887 Vibration 5 0.651 1.799 1.898 Vibration 6 0.657 1.781 1.810 Vibration 7 0.681 1.709 1.527 Vibration 8 0.700 1.652 1.355 Vibration 9 0.718 1.600 1.223 Vibration 10 0.784 1.424 0.888 Vibration 11 0.803 1.376 0.816 Vibration 12 0.817 1.342 0.770 Vibration 13 0.856 1.248 0.656 Vibration 14 0.865 1.228 0.634 Vibration 15 0.882 1.191 0.594 Vibration 16 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.506547D-95 -95.295380 -219.425722 Total V=0 0.296530D+18 17.472069 40.230925 Vib (Bot) 0.357829-109 -109.446324 -252.009474 Vib (Bot) 1 0.549627D+01 0.740068 1.704070 Vib (Bot) 2 0.417370D+01 0.620521 1.428803 Vib (Bot) 3 0.197824D+01 0.296280 0.682209 Vib (Bot) 4 0.151938D+01 0.181667 0.418303 Vib (Bot) 5 0.866155D+00 -0.062405 -0.143692 Vib (Bot) 6 0.820840D+00 -0.085741 -0.197426 Vib (Bot) 7 0.683739D+00 -0.165110 -0.380179 Vib (Bot) 8 0.606779D+00 -0.216969 -0.499590 Vib (Bot) 9 0.550713D+00 -0.259075 -0.596541 Vib (Bot) 10 0.416654D+00 -0.380225 -0.875500 Vib (Bot) 11 0.388872D+00 -0.410193 -0.944504 Vib (Bot) 12 0.371354D+00 -0.430212 -0.990600 Vib (Bot) 13 0.328030D+00 -0.484086 -1.114650 Vib (Bot) 14 0.319627D+00 -0.495357 -1.140601 Vib (Bot) 15 0.304516D+00 -0.516390 -1.189032 Vib (Bot) 16 0.239346D+00 -0.620975 -1.429847 Vib (V=0) 0.209471D+04 3.321125 7.647173 Vib (V=0) 1 0.601897D+01 0.779522 1.794915 Vib (V=0) 2 0.470354D+01 0.672425 1.548316 Vib (V=0) 3 0.254045D+01 0.404911 0.932342 Vib (V=0) 4 0.209954D+01 0.322123 0.741717 Vib (V=0) 5 0.150011D+01 0.176124 0.405540 Vib (V=0) 6 0.146113D+01 0.164690 0.379213 Vib (V=0) 7 0.134705D+01 0.129385 0.297919 Vib (V=0) 8 0.128625D+01 0.109324 0.251727 Vib (V=0) 9 0.124383D+01 0.094761 0.218196 Vib (V=0) 10 0.115085D+01 0.061017 0.140497 Vib (V=0) 11 0.113342D+01 0.054391 0.125240 Vib (V=0) 12 0.112282D+01 0.050310 0.115843 Vib (V=0) 13 0.109800D+01 0.040602 0.093490 Vib (V=0) 14 0.109343D+01 0.038792 0.089321 Vib (V=0) 15 0.108543D+01 0.035602 0.081978 Vib (V=0) 16 0.105433D+01 0.022978 0.052909 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.895316D+08 7.951976 18.310102 Rotational 0.158113D+07 6.198968 14.273650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000223 0.000001065 -0.000000845 2 6 0.000002050 -0.000000786 0.000000574 3 6 0.000003377 0.000002592 -0.000002185 4 6 -0.000005376 -0.000001945 0.000004716 5 6 0.000001270 -0.000000363 -0.000002911 6 6 0.000000782 -0.000001287 -0.000002603 7 1 0.000000293 0.000000386 -0.000000988 8 1 0.000001053 -0.000000495 0.000000397 9 1 -0.000001951 -0.000000114 -0.000000138 10 1 0.000000298 -0.000000433 -0.000000147 11 7 0.000002280 0.000000088 -0.000002823 12 1 -0.000000592 0.000001589 -0.000001598 13 6 -0.000005281 0.000003785 0.000013207 14 6 0.000000336 -0.000006295 -0.000013187 15 6 0.000007278 0.000000020 0.000009018 16 6 -0.000009310 0.000004039 0.000000763 17 6 0.000002492 -0.000004095 -0.000006432 18 6 0.000003394 0.000000484 0.000004313 19 1 -0.000000269 0.000000368 -0.000000254 20 1 -0.000000774 0.000000387 0.000001315 21 1 0.000000430 -0.000000425 0.000000238 22 1 -0.000001155 -0.000000382 -0.000000683 23 1 0.000000762 0.000001715 0.000001543 24 1 -0.000001612 0.000000113 -0.000000054 25 1 0.000000417 0.000000178 0.000000494 26 1 -0.000000335 -0.000000430 -0.000000600 27 1 0.000000446 0.000000530 -0.000001041 28 1 -0.000000079 -0.000000290 -0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013207 RMS 0.000003289 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007204 RMS 0.000001492 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00212 0.00253 0.00434 0.00467 0.00791 Eigenvalues --- 0.00991 0.01395 0.01639 0.01716 0.01849 Eigenvalues --- 0.01981 0.02218 0.02302 0.02504 0.02721 Eigenvalues --- 0.02766 0.02902 0.02918 0.03008 0.04070 Eigenvalues --- 0.04079 0.04248 0.04455 0.04784 0.05799 Eigenvalues --- 0.06170 0.07120 0.07783 0.08082 0.08405 Eigenvalues --- 0.09267 0.10482 0.10530 0.11015 0.11546 Eigenvalues --- 0.11923 0.12164 0.12452 0.12902 0.13589 Eigenvalues --- 0.17747 0.18197 0.18457 0.19311 0.19611 Eigenvalues --- 0.20638 0.21456 0.22045 0.25952 0.26063 Eigenvalues --- 0.26781 0.28141 0.29791 0.30487 0.31769 Eigenvalues --- 0.31934 0.32732 0.32879 0.33304 0.33353 Eigenvalues --- 0.33606 0.33891 0.34352 0.35353 0.35653 Eigenvalues --- 0.35855 0.36141 0.36342 0.37091 0.37453 Eigenvalues --- 0.41294 0.42141 0.45837 0.46676 0.47016 Eigenvalues --- 0.47996 0.51627 0.57891 Angle between quadratic step and forces= 75.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016521 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90043 0.00000 0.00000 0.00001 0.00001 2.90044 R2 2.89521 -0.00000 0.00000 -0.00000 -0.00000 2.89521 R3 2.07692 -0.00000 0.00000 -0.00000 -0.00000 2.07692 R4 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 R5 2.85395 -0.00000 0.00000 -0.00000 -0.00000 2.85395 R6 2.08452 -0.00000 0.00000 0.00000 0.00000 2.08452 R7 2.07641 0.00000 0.00000 0.00000 0.00000 2.07642 R8 2.54254 -0.00000 0.00000 -0.00001 -0.00001 2.54253 R9 2.05136 0.00000 0.00000 -0.00000 -0.00000 2.05136 R10 2.86867 0.00001 0.00000 0.00002 0.00002 2.86869 R11 2.66007 0.00000 0.00000 0.00000 0.00000 2.66008 R12 2.89970 -0.00000 0.00000 -0.00000 -0.00000 2.89970 R13 2.08370 -0.00000 0.00000 -0.00001 -0.00001 2.08369 R14 2.07556 -0.00000 0.00000 -0.00000 -0.00000 2.07556 R15 2.07272 0.00000 0.00000 0.00000 0.00000 2.07272 R16 2.07628 -0.00000 0.00000 -0.00000 -0.00000 2.07628 R17 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91253 R18 2.64619 0.00001 0.00000 0.00002 0.00002 2.64622 R19 2.65839 -0.00001 0.00000 -0.00003 -0.00003 2.65836 R20 2.65843 0.00000 0.00000 0.00001 0.00001 2.65844 R21 2.63356 0.00001 0.00000 0.00003 0.00003 2.63359 R22 2.04779 -0.00000 0.00000 -0.00000 -0.00000 2.04779 R23 2.63854 -0.00001 0.00000 -0.00002 -0.00002 2.63852 R24 2.05458 -0.00000 0.00000 -0.00000 -0.00000 2.05458 R25 2.63845 0.00000 0.00000 0.00002 0.00002 2.63847 R26 2.05237 0.00000 0.00000 0.00000 0.00000 2.05237 R27 2.63121 -0.00000 0.00000 -0.00002 -0.00002 2.63119 R28 2.05435 -0.00000 0.00000 -0.00000 -0.00000 2.05435 R29 2.05691 0.00000 0.00000 -0.00000 -0.00000 2.05691 A1 1.92759 0.00000 0.00000 0.00002 0.00002 1.92761 A2 1.90911 0.00000 0.00000 0.00001 0.00001 1.90911 A3 1.92547 -0.00000 0.00000 -0.00001 -0.00001 1.92546 A4 1.90482 -0.00000 0.00000 -0.00002 -0.00002 1.90480 A5 1.93047 0.00000 0.00000 0.00001 0.00001 1.93048 A6 1.86516 -0.00000 0.00000 -0.00001 -0.00001 1.86515 A7 1.96655 0.00000 0.00000 0.00003 0.00003 1.96659 A8 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A9 1.91644 -0.00000 0.00000 -0.00001 -0.00001 1.91643 A10 1.92204 -0.00000 0.00000 -0.00003 -0.00003 1.92201 A11 1.90712 -0.00000 0.00000 0.00001 0.00001 1.90713 A12 1.83715 0.00000 0.00000 -0.00001 -0.00001 1.83715 A13 2.15501 0.00000 0.00000 0.00001 0.00001 2.15501 A14 2.03779 -0.00000 0.00000 -0.00003 -0.00003 2.03776 A15 2.09036 0.00000 0.00000 0.00002 0.00002 2.09038 A16 2.13316 -0.00000 0.00000 -0.00002 -0.00002 2.13315 A17 2.19440 0.00000 0.00000 0.00003 0.00003 2.19442 A18 1.95557 0.00000 0.00000 -0.00001 -0.00001 1.95556 A19 1.96950 0.00000 0.00000 -0.00001 -0.00001 1.96949 A20 1.90230 0.00000 0.00000 0.00000 0.00000 1.90231 A21 1.90247 -0.00000 0.00000 0.00001 0.00001 1.90248 A22 1.91353 -0.00000 0.00000 -0.00002 -0.00002 1.91351 A23 1.92133 -0.00000 0.00000 0.00000 0.00000 1.92134 A24 1.85082 0.00000 0.00000 0.00002 0.00002 1.85083 A25 1.93485 -0.00000 0.00000 -0.00003 -0.00003 1.93482 A26 1.93680 0.00000 0.00000 0.00000 0.00000 1.93680 A27 1.90613 0.00000 0.00000 0.00001 0.00001 1.90614 A28 1.91541 0.00000 0.00000 0.00001 0.00001 1.91542 A29 1.90575 -0.00000 0.00000 -0.00000 -0.00000 1.90575 A30 1.86329 -0.00000 0.00000 0.00001 0.00001 1.86330 A31 1.98396 -0.00000 0.00000 -0.00002 -0.00002 1.98395 A32 2.25732 0.00000 0.00000 0.00001 0.00001 2.25733 A33 1.98643 0.00000 0.00000 0.00000 0.00000 1.98643 A34 2.13979 0.00000 0.00000 0.00000 0.00000 2.13979 A35 2.07405 -0.00000 0.00000 -0.00001 -0.00001 2.07404 A36 2.06733 0.00000 0.00000 0.00001 0.00001 2.06734 A37 2.09790 -0.00000 0.00000 -0.00001 -0.00001 2.09789 A38 2.08938 0.00000 0.00000 0.00003 0.00003 2.08940 A39 2.09549 -0.00000 0.00000 -0.00002 -0.00002 2.09547 A40 2.11358 -0.00000 0.00000 -0.00000 -0.00000 2.11358 A41 2.07607 -0.00000 0.00000 -0.00001 -0.00001 2.07605 A42 2.09346 0.00000 0.00000 0.00001 0.00001 2.09348 A43 2.07494 0.00000 0.00000 0.00000 0.00000 2.07495 A44 2.10424 0.00000 0.00000 0.00001 0.00001 2.10425 A45 2.10400 -0.00000 0.00000 -0.00002 -0.00002 2.10399 A46 2.10368 -0.00000 0.00000 -0.00001 -0.00001 2.10368 A47 2.09765 -0.00000 0.00000 -0.00001 -0.00001 2.09764 A48 2.08180 0.00000 0.00000 0.00002 0.00002 2.08182 A49 2.10878 0.00000 0.00000 -0.00000 -0.00000 2.10878 A50 2.08136 -0.00000 0.00000 -0.00001 -0.00001 2.08136 A51 2.09304 0.00000 0.00000 0.00001 0.00001 2.09305 D1 -0.78804 0.00000 0.00000 0.00013 0.00013 -0.78791 D2 1.35663 0.00000 0.00000 0.00013 0.00013 1.35676 D3 -2.91814 -0.00000 0.00000 0.00011 0.00011 -2.91803 D4 1.30873 -0.00000 0.00000 0.00012 0.00012 1.30885 D5 -2.82979 -0.00000 0.00000 0.00012 0.00012 -2.82967 D6 -0.82138 -0.00000 0.00000 0.00010 0.00010 -0.82127 D7 -2.92761 -0.00000 0.00000 0.00011 0.00011 -2.92750 D8 -0.78294 -0.00000 0.00000 0.00011 0.00011 -0.78283 D9 1.22547 -0.00000 0.00000 0.00009 0.00009 1.22556 D10 1.05574 -0.00000 0.00000 -0.00001 -0.00001 1.05573 D11 -3.09426 -0.00000 0.00000 -0.00001 -0.00001 -3.09427 D12 -1.04481 0.00000 0.00000 0.00001 0.00001 -1.04481 D13 -1.04361 -0.00000 0.00000 -0.00001 -0.00001 -1.04362 D14 1.08959 -0.00000 0.00000 -0.00002 -0.00002 1.08957 D15 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D16 -3.09081 -0.00000 0.00000 0.00000 0.00000 -3.09080 D17 -0.95761 -0.00000 0.00000 -0.00000 -0.00000 -0.95762 D18 1.09183 0.00000 0.00000 0.00001 0.00001 1.09184 D19 0.28472 -0.00000 0.00000 -0.00014 -0.00014 0.28457 D20 -2.84905 -0.00000 0.00000 -0.00015 -0.00015 -2.84920 D21 -1.85327 -0.00000 0.00000 -0.00015 -0.00015 -1.85342 D22 1.29615 -0.00000 0.00000 -0.00016 -0.00016 1.29600 D23 2.42007 -0.00000 0.00000 -0.00013 -0.00013 2.41994 D24 -0.71369 -0.00000 0.00000 -0.00014 -0.00014 -0.71383 D25 -0.02285 0.00000 0.00000 -0.00001 -0.00001 -0.02286 D26 3.13076 0.00000 0.00000 -0.00001 -0.00001 3.13074 D27 3.11069 -0.00000 0.00000 -0.00000 -0.00000 3.11069 D28 -0.01889 0.00000 0.00000 -0.00000 -0.00000 -0.01889 D29 0.27812 0.00000 0.00000 0.00016 0.00016 0.27828 D30 -1.85207 0.00000 0.00000 0.00019 0.00019 -1.85187 D31 2.41839 0.00000 0.00000 0.00016 0.00016 2.41856 D32 -2.87399 0.00000 0.00000 0.00016 0.00016 -2.87383 D33 1.27900 0.00000 0.00000 0.00019 0.00019 1.27920 D34 -0.73372 0.00000 0.00000 0.00017 0.00017 -0.73356 D35 2.63117 0.00000 0.00000 0.00031 0.00031 2.63148 D36 -0.13206 0.00000 0.00000 0.00034 0.00034 -0.13172 D37 -0.49946 0.00000 0.00000 0.00031 0.00031 -0.49915 D38 3.02050 0.00000 0.00000 0.00034 0.00034 3.02084 D39 -0.78653 0.00000 0.00000 -0.00014 -0.00014 -0.78667 D40 -2.93214 -0.00000 0.00000 -0.00014 -0.00014 -2.93227 D41 1.31424 -0.00000 0.00000 -0.00015 -0.00015 1.31410 D42 1.33733 0.00000 0.00000 -0.00016 -0.00016 1.33717 D43 -0.80828 -0.00000 0.00000 -0.00016 -0.00016 -0.80844 D44 -2.84509 -0.00000 0.00000 -0.00017 -0.00017 -2.84525 D45 -2.91622 -0.00000 0.00000 -0.00015 -0.00015 -2.91637 D46 1.22136 -0.00000 0.00000 -0.00015 -0.00015 1.22121 D47 -0.81545 -0.00000 0.00000 -0.00016 -0.00016 -0.81560 D48 -0.66726 -0.00000 0.00000 -0.00015 -0.00015 -0.66741 D49 2.54357 0.00000 0.00000 -0.00013 -0.00013 2.54344 D50 2.85312 -0.00000 0.00000 -0.00011 -0.00011 2.85301 D51 -0.21923 0.00000 0.00000 -0.00010 -0.00010 -0.21932 D52 -3.08673 0.00000 0.00000 -0.00002 -0.00002 -3.08674 D53 0.02355 -0.00000 0.00000 -0.00005 -0.00005 0.02349 D54 -0.01412 -0.00000 0.00000 -0.00003 -0.00003 -0.01415 D55 3.09615 -0.00000 0.00000 -0.00007 -0.00007 3.09608 D56 3.07792 -0.00000 0.00000 0.00001 0.00001 3.07793 D57 -0.06797 0.00000 0.00000 0.00001 0.00001 -0.06796 D58 0.00267 0.00000 0.00000 0.00002 0.00002 0.00269 D59 3.13997 0.00000 0.00000 0.00002 0.00002 3.13999 D60 0.01110 0.00000 0.00000 0.00001 0.00001 0.01111 D61 3.13944 0.00000 0.00000 0.00001 0.00001 3.13945 D62 -3.09907 0.00000 0.00000 0.00005 0.00005 -3.09902 D63 0.02927 0.00000 0.00000 0.00005 0.00005 0.02932 D64 0.00369 0.00000 0.00000 0.00001 0.00001 0.00370 D65 3.14138 -0.00000 0.00000 -0.00001 -0.00001 3.14138 D66 -3.12453 0.00000 0.00000 0.00001 0.00001 -3.12451 D67 0.01317 -0.00000 0.00000 -0.00000 -0.00000 0.01317 D68 -0.01524 -0.00000 0.00000 -0.00001 -0.00001 -0.01525 D69 3.13756 -0.00000 0.00000 -0.00001 -0.00001 3.13755 D70 3.13025 0.00000 0.00000 0.00000 0.00000 3.13025 D71 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D72 0.01213 -0.00000 0.00000 -0.00000 -0.00000 0.01213 D73 -3.12514 -0.00000 0.00000 -0.00000 -0.00000 -3.12514 D74 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D75 0.00534 -0.00000 0.00000 -0.00000 -0.00000 0.00534 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.557937D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5348 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5321 -DE/DX = 0.0 ! ! R3 R(1,27) 1.0991 -DE/DX = 0.0 ! ! R4 R(1,28) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5102 -DE/DX = 0.0 ! ! R6 R(2,25) 1.1031 -DE/DX = 0.0 ! ! R7 R(2,26) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3455 -DE/DX = 0.0 ! ! R9 R(3,24) 1.0855 -DE/DX = 0.0 ! ! R10 R(4,5) 1.518 -DE/DX = 0.0 ! ! R11 R(4,11) 1.4077 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5345 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1026 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0983 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0968 -DE/DX = 0.0 ! ! R16 R(6,8) 1.0987 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0121 -DE/DX = 0.0 ! ! R18 R(11,13) 1.4003 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4068 -DE/DX = 0.0 ! ! R20 R(13,18) 1.4068 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3936 -DE/DX = 0.0 ! ! R22 R(14,23) 1.0836 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3963 -DE/DX = 0.0 ! ! R24 R(15,22) 1.0872 -DE/DX = 0.0 ! ! R25 R(16,17) 1.3962 -DE/DX = 0.0 ! ! R26 R(16,21) 1.0861 -DE/DX = 0.0 ! ! R27 R(17,18) 1.3924 -DE/DX = 0.0 ! ! R28 R(17,20) 1.0871 -DE/DX = 0.0 ! ! R29 R(18,19) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.4428 -DE/DX = 0.0 ! ! A2 A(2,1,27) 109.3839 -DE/DX = 0.0 ! ! A3 A(2,1,28) 110.3215 -DE/DX = 0.0 ! ! A4 A(6,1,27) 109.1381 -DE/DX = 0.0 ! ! A5 A(6,1,28) 110.6078 -DE/DX = 0.0 ! ! A6 A(27,1,28) 106.8656 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6751 -DE/DX = 0.0 ! ! A8 A(1,2,25) 109.4406 -DE/DX = 0.0 ! ! A9 A(1,2,26) 109.804 -DE/DX = 0.0 ! ! A10 A(3,2,25) 110.1246 -DE/DX = 0.0 ! ! A11 A(3,2,26) 109.2699 -DE/DX = 0.0 ! ! A12 A(25,2,26) 105.2612 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.4728 -DE/DX = 0.0 ! ! A14 A(2,3,24) 116.7569 -DE/DX = 0.0 ! ! A15 A(4,3,24) 119.7688 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.2213 -DE/DX = 0.0 ! ! A17 A(3,4,11) 125.7296 -DE/DX = 0.0 ! ! A18 A(5,4,11) 112.0461 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.844 -DE/DX = 0.0 ! ! A20 A(4,5,9) 108.9939 -DE/DX = 0.0 ! ! A21 A(4,5,10) 109.0035 -DE/DX = 0.0 ! ! A22 A(6,5,9) 109.6374 -DE/DX = 0.0 ! ! A23 A(6,5,10) 110.0843 -DE/DX = 0.0 ! ! A24 A(9,5,10) 106.044 -DE/DX = 0.0 ! ! A25 A(1,6,5) 110.8586 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.9703 -DE/DX = 0.0 ! ! A27 A(1,6,8) 109.2129 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.7452 -DE/DX = 0.0 ! ! A29 A(5,6,8) 109.1917 -DE/DX = 0.0 ! ! A30 A(7,6,8) 106.7589 -DE/DX = 0.0 ! ! A31 A(4,11,12) 113.6727 -DE/DX = 0.0 ! ! A32 A(4,11,13) 129.3349 -DE/DX = 0.0 ! ! A33 A(12,11,13) 113.814 -DE/DX = 0.0 ! ! A34 A(11,13,14) 122.6008 -DE/DX = 0.0 ! ! A35 A(11,13,18) 118.8344 -DE/DX = 0.0 ! ! A36 A(14,13,18) 118.4495 -DE/DX = 0.0 ! ! A37 A(13,14,15) 120.2006 -DE/DX = 0.0 ! ! A38 A(13,14,23) 119.7125 -DE/DX = 0.0 ! ! A39 A(15,14,23) 120.0625 -DE/DX = 0.0 ! ! A40 A(14,15,16) 121.0992 -DE/DX = 0.0 ! ! A41 A(14,15,22) 118.9498 -DE/DX = 0.0 ! ! A42 A(16,15,22) 119.9467 -DE/DX = 0.0 ! ! A43 A(15,16,17) 118.8854 -DE/DX = 0.0 ! ! A44 A(15,16,21) 120.5638 -DE/DX = 0.0 ! ! A45 A(17,16,21) 120.5504 -DE/DX = 0.0 ! ! A46 A(16,17,18) 120.5322 -DE/DX = 0.0 ! ! A47 A(16,17,20) 120.1863 -DE/DX = 0.0 ! ! A48 A(18,17,20) 119.2784 -DE/DX = 0.0 ! ! A49 A(13,18,17) 120.8241 -DE/DX = 0.0 ! ! A50 A(13,18,19) 119.2534 -DE/DX = 0.0 ! ! A51 A(17,18,19) 119.9221 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -45.1514 -DE/DX = 0.0 ! ! D2 D(6,1,2,25) 77.7294 -DE/DX = 0.0 ! ! D3 D(6,1,2,26) -167.1972 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) 74.9844 -DE/DX = 0.0 ! ! D5 D(27,1,2,25) -162.1348 -DE/DX = 0.0 ! ! D6 D(27,1,2,26) -47.0614 -DE/DX = 0.0 ! ! D7 D(28,1,2,3) -167.7398 -DE/DX = 0.0 ! ! D8 D(28,1,2,25) -44.859 -DE/DX = 0.0 ! ! D9 D(28,1,2,26) 70.2144 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 60.4892 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -177.2878 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -59.8635 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -59.7942 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 62.4288 -DE/DX = 0.0 ! ! D15 D(27,1,6,8) 179.8531 -DE/DX = 0.0 ! ! D16 D(28,1,6,5) -177.0901 -DE/DX = 0.0 ! ! D17 D(28,1,6,7) -54.8672 -DE/DX = 0.0 ! ! D18 D(28,1,6,8) 62.5572 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 16.313 -DE/DX = 0.0 ! ! D20 D(1,2,3,24) -163.2384 -DE/DX = 0.0 ! ! D21 D(25,2,3,4) -106.1844 -DE/DX = 0.0 ! ! D22 D(25,2,3,24) 74.2642 -DE/DX = 0.0 ! ! D23 D(26,2,3,4) 138.6598 -DE/DX = 0.0 ! ! D24 D(26,2,3,24) -40.8917 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.3093 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 179.3791 -DE/DX = 0.0 ! ! D27 D(24,3,4,5) 178.2293 -DE/DX = 0.0 ! ! D28 D(24,3,4,11) -1.0823 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 15.9352 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -106.1156 -DE/DX = 0.0 ! ! D31 D(3,4,5,10) 138.5638 -DE/DX = 0.0 ! ! D32 D(11,4,5,6) -164.6677 -DE/DX = 0.0 ! ! D33 D(11,4,5,9) 73.2815 -DE/DX = 0.0 ! ! D34 D(11,4,5,10) -42.0391 -DE/DX = 0.0 ! ! D35 D(3,4,11,12) 150.7548 -DE/DX = 0.0 ! ! D36 D(3,4,11,13) -7.5665 -DE/DX = 0.0 ! ! D37 D(5,4,11,12) -28.6168 -DE/DX = 0.0 ! ! D38 D(5,4,11,13) 173.0618 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) -45.0647 -DE/DX = 0.0 ! ! D40 D(4,5,6,7) -167.9991 -DE/DX = 0.0 ! ! D41 D(4,5,6,8) 75.3006 -DE/DX = 0.0 ! ! D42 D(9,5,6,1) 76.6233 -DE/DX = 0.0 ! ! D43 D(9,5,6,7) -46.3111 -DE/DX = 0.0 ! ! D44 D(9,5,6,8) -163.0114 -DE/DX = 0.0 ! ! D45 D(10,5,6,1) -167.0871 -DE/DX = 0.0 ! ! D46 D(10,5,6,7) 69.9786 -DE/DX = 0.0 ! ! D47 D(10,5,6,8) -46.7217 -DE/DX = 0.0 ! ! D48 D(4,11,13,14) -38.2314 -DE/DX = 0.0 ! ! D49 D(4,11,13,18) 145.7359 -DE/DX = 0.0 ! ! D50 D(12,11,13,14) 163.4719 -DE/DX = 0.0 ! ! D51 D(12,11,13,18) -12.5608 -DE/DX = 0.0 ! ! D52 D(11,13,14,15) -176.8565 -DE/DX = 0.0 ! ! D53 D(11,13,14,23) 1.3492 -DE/DX = 0.0 ! ! D54 D(18,13,14,15) -0.8092 -DE/DX = 0.0 ! ! D55 D(18,13,14,23) 177.3965 -DE/DX = 0.0 ! ! D56 D(11,13,18,17) 176.3517 -DE/DX = 0.0 ! ! D57 D(11,13,18,19) -3.8942 -DE/DX = 0.0 ! ! D58 D(14,13,18,17) 0.1527 -DE/DX = 0.0 ! ! D59 D(14,13,18,19) 179.9068 -DE/DX = 0.0 ! ! D60 D(13,14,15,16) 0.6357 -DE/DX = 0.0 ! ! D61 D(13,14,15,22) 179.8767 -DE/DX = 0.0 ! ! D62 D(23,14,15,16) -177.5636 -DE/DX = 0.0 ! ! D63 D(23,14,15,22) 1.6773 -DE/DX = 0.0 ! ! D64 D(14,15,16,17) 0.2112 -DE/DX = 0.0 ! ! D65 D(14,15,16,21) 179.9881 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) -179.0222 -DE/DX = 0.0 ! ! D67 D(22,15,16,21) 0.7546 -DE/DX = 0.0 ! ! D68 D(15,16,17,18) -0.8733 -DE/DX = 0.0 ! ! D69 D(15,16,17,20) 179.769 -DE/DX = 0.0 ! ! D70 D(21,16,17,18) 179.3499 -DE/DX = 0.0 ! ! D71 D(21,16,17,20) -0.0079 -DE/DX = 0.0 ! ! D72 D(16,17,18,13) 0.6951 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) -179.0573 -DE/DX = 0.0 ! ! D74 D(20,17,18,13) -179.9413 -DE/DX = 0.0 ! ! D75 D(20,17,18,19) 0.3062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.518810D+00 0.131868D+01 0.439865D+01 x 0.139092D+00 0.353538D+00 0.117927D+01 y -0.180165D+00 -0.457934D+00 -0.152750D+01 z -0.466216D+00 -0.118500D+01 -0.395274D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.132031D+03 0.195650D+02 0.217690D+02 aniso 0.977336D+02 0.144826D+02 0.161141D+02 xx 0.152608D+03 0.226141D+02 0.251616D+02 yx -0.192567D+01 -0.285354D+00 -0.317499D+00 yy 0.846602D+02 0.125453D+02 0.139586D+02 zx 0.305339D+02 0.452466D+01 0.503436D+01 zy 0.235641D+02 0.349184D+01 0.388520D+01 zz 0.158825D+03 0.235354D+02 0.261867D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.11131949 0.49106753 0.26306132 6 0.61588981 0.73399042 -2.58279229 6 3.38557820 0.50641131 -3.23246620 6 5.12521218 -0.44718428 -1.64223803 6 4.45560340 -1.33988671 1.00048400 6 1.60577739 -1.72823367 1.36919707 1 1.18739989 -1.97326164 3.38441090 1 1.02749527 -3.48203358 0.42012654 1 5.15764908 0.05079656 2.38429673 1 5.47253702 -3.10564342 1.39532949 7 7.71956510 -0.72213008 -2.16159082 1 8.82973923 -0.61013408 -0.60828912 6 9.02303182 -0.35583432 -4.43516301 6 8.01286579 -1.05209386 -6.79351303 6 9.44216583 -0.75806433 -8.98584017 6 11.89794546 0.20238773 -8.89312612 6 12.92002252 0.86447538 -6.55252162 6 11.50091608 0.60357579 -4.35222367 1 12.30606635 1.15270462 -2.54084802 1 14.83082635 1.60944003 -6.43324372 1 12.99733644 0.42431701 -10.61193981 1 8.62496914 -1.31225095 -10.78760274 1 6.13813662 -1.86996607 -6.89315269 1 3.95708781 1.17286843 -5.08645878 1 -0.48234121 -0.71105918 -3.60795521 1 -0.10199877 2.55657869 -3.27148289 1 0.68793641 2.24330264 1.21740691 1 -1.91741656 0.25311669 0.61680422 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.518810D+00 0.131868D+01 0.439865D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.518810D+00 0.131868D+01 0.439865D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.132031D+03 0.195650D+02 0.217690D+02 aniso 0.977336D+02 0.144826D+02 0.161141D+02 xx 0.169082D+03 0.250553D+02 0.278778D+02 yx 0.972440D+01 0.144101D+01 0.160334D+01 yy 0.772241D+02 0.114434D+02 0.127325D+02 zx -0.271601D+02 -0.402470D+01 -0.447809D+01 zy -0.240974D+01 -0.357086D+00 -0.397312D+00 zz 0.149787D+03 0.221962D+02 0.246966D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C12H15N1\BESSELMAN\13-Feb-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C12H15N enamine conformer 2\\0,1\C,0.0812559758,-0.2888092167,-0 .0190598441\C,-0.0718954862,0.1268691357,1.4504611701\C,1.2520094436,0 .4309076719,2.1105221017\C,2.3880870565,0.6563896952,1.4258842964\C,2. 4452526119,0.5957658318,-0.089862407\C,1.0566682776,0.6465105807,-0.74 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WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. -- RUSSELL T. PACK, APRIL 1978 Job cpu time: 0 days 0 hours 18 minutes 11.7 seconds. Elapsed time: 0 days 0 hours 18 minutes 15.8 seconds. File lengths (MBytes): RWF= 167 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 09:48:36 2024.