Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex2\ENDO\tsendopopns2214.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.10266 -1.36636 0.28723 C 1.10301 1.36643 0.28669 C -0.75579 -0.6917 -0.88995 H -0.45052 -1.34622 -1.69484 C -0.7558 0.69171 -0.88995 H -0.45065 1.34624 -1.69488 H 0.9643 2.44538 0.23792 H 0.96368 -2.44529 0.23882 C 2.08271 0.77856 -0.70764 H 1.88252 1.17113 -1.71368 H 3.0878 1.13975 -0.44972 C 2.08278 -0.77911 -0.70707 H 1.88314 -1.17241 -1.71293 H 3.08776 -1.14002 -0.44835 O -1.79723 -1.14409 -0.0832 O -1.79711 1.14402 -0.08306 C -2.58743 0.00001 0.20759 H -3.49468 0.00014 -0.42239 H -2.85555 -0.00006 1.26778 C 0.8135 -0.70542 1.46689 H 0.37009 -1.24482 2.30007 C 0.81375 0.70601 1.46663 H 0.37057 1.24587 2.29963 Add virtual bond connecting atoms C3 and C1 Dist= 4.35D+00. Add virtual bond connecting atoms H4 and H13 Dist= 4.42D+00. Add virtual bond connecting atoms C5 and C2 Dist= 4.35D+00. Add virtual bond connecting atoms H6 and H10 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.301 estimate D2E/DX2 ! ! R2 R(1,8) 1.0889 estimate D2E/DX2 ! ! R3 R(1,12) 1.5146 estimate D2E/DX2 ! ! R4 R(1,20) 1.3828 estimate D2E/DX2 ! ! R5 R(2,5) 2.3011 estimate D2E/DX2 ! ! R6 R(2,7) 1.0889 estimate D2E/DX2 ! ! R7 R(2,9) 1.5146 estimate D2E/DX2 ! ! R8 R(2,22) 1.3828 estimate D2E/DX2 ! ! R9 R(3,4) 1.0814 estimate D2E/DX2 ! ! R10 R(3,5) 1.3834 estimate D2E/DX2 ! ! R11 R(3,15) 1.3929 estimate D2E/DX2 ! ! R12 R(4,13) 2.3402 estimate D2E/DX2 ! ! R13 R(5,6) 1.0814 estimate D2E/DX2 ! ! R14 R(5,16) 1.3928 estimate D2E/DX2 ! ! R15 R(6,10) 2.3398 estimate D2E/DX2 ! ! R16 R(9,10) 1.0983 estimate D2E/DX2 ! ! R17 R(9,11) 1.0987 estimate D2E/DX2 ! ! R18 R(9,12) 1.5577 estimate D2E/DX2 ! ! R19 R(12,13) 1.0983 estimate D2E/DX2 ! ! R20 R(12,14) 1.0987 estimate D2E/DX2 ! ! R21 R(15,17) 1.4205 estimate D2E/DX2 ! ! R22 R(16,17) 1.4205 estimate D2E/DX2 ! ! R23 R(17,18) 1.1045 estimate D2E/DX2 ! ! R24 R(17,19) 1.0936 estimate D2E/DX2 ! ! R25 R(20,21) 1.0871 estimate D2E/DX2 ! ! R26 R(20,22) 1.4114 estimate D2E/DX2 ! ! R27 R(22,23) 1.0871 estimate D2E/DX2 ! ! A1 A(3,1,8) 99.479 estimate D2E/DX2 ! ! A2 A(3,1,12) 94.1933 estimate D2E/DX2 ! ! A3 A(3,1,20) 97.3196 estimate D2E/DX2 ! ! A4 A(8,1,12) 115.9489 estimate D2E/DX2 ! ! A5 A(8,1,20) 119.001 estimate D2E/DX2 ! ! A6 A(12,1,20) 120.6662 estimate D2E/DX2 ! ! A7 A(5,2,7) 99.4818 estimate D2E/DX2 ! ! A8 A(5,2,9) 94.1869 estimate D2E/DX2 ! ! A9 A(5,2,22) 97.3147 estimate D2E/DX2 ! ! A10 A(7,2,9) 115.9481 estimate D2E/DX2 ! ! A11 A(7,2,22) 118.9997 estimate D2E/DX2 ! ! A12 A(9,2,22) 120.672 estimate D2E/DX2 ! ! A13 A(1,3,4) 88.5858 estimate D2E/DX2 ! ! A14 A(1,3,5) 107.0499 estimate D2E/DX2 ! ! A15 A(1,3,15) 102.2596 estimate D2E/DX2 ! ! A16 A(4,3,5) 127.2469 estimate D2E/DX2 ! ! A17 A(4,3,15) 116.4606 estimate D2E/DX2 ! ! A18 A(5,3,15) 108.9528 estimate D2E/DX2 ! ! A19 A(3,4,13) 104.0226 estimate D2E/DX2 ! ! A20 A(2,5,3) 107.0506 estimate D2E/DX2 ! ! A21 A(2,5,6) 88.5786 estimate D2E/DX2 ! ! A22 A(2,5,16) 102.2675 estimate D2E/DX2 ! ! A23 A(3,5,6) 127.2476 estimate D2E/DX2 ! ! A24 A(3,5,16) 108.9502 estimate D2E/DX2 ! ! A25 A(6,5,16) 116.4625 estimate D2E/DX2 ! ! A26 A(5,6,10) 104.0084 estimate D2E/DX2 ! ! A27 A(2,9,10) 110.1638 estimate D2E/DX2 ! ! A28 A(2,9,11) 108.06 estimate D2E/DX2 ! ! A29 A(2,9,12) 112.8247 estimate D2E/DX2 ! ! A30 A(10,9,11) 105.3229 estimate D2E/DX2 ! ! A31 A(10,9,12) 110.9632 estimate D2E/DX2 ! ! A32 A(11,9,12) 109.1844 estimate D2E/DX2 ! ! A33 A(6,10,9) 101.6037 estimate D2E/DX2 ! ! A34 A(1,12,9) 112.8258 estimate D2E/DX2 ! ! A35 A(1,12,13) 110.1656 estimate D2E/DX2 ! ! A36 A(1,12,14) 108.0566 estimate D2E/DX2 ! ! A37 A(9,12,13) 110.9625 estimate D2E/DX2 ! ! A38 A(9,12,14) 109.1843 estimate D2E/DX2 ! ! A39 A(13,12,14) 105.3243 estimate D2E/DX2 ! ! A40 A(4,13,12) 101.5824 estimate D2E/DX2 ! ! A41 A(3,15,17) 105.8364 estimate D2E/DX2 ! ! A42 A(5,16,17) 105.8397 estimate D2E/DX2 ! ! A43 A(15,17,16) 107.2932 estimate D2E/DX2 ! ! A44 A(15,17,18) 109.8922 estimate D2E/DX2 ! ! A45 A(15,17,19) 109.5598 estimate D2E/DX2 ! ! A46 A(16,17,18) 109.8886 estimate D2E/DX2 ! ! A47 A(16,17,19) 109.5619 estimate D2E/DX2 ! ! A48 A(18,17,19) 110.5832 estimate D2E/DX2 ! ! A49 A(1,20,21) 120.1317 estimate D2E/DX2 ! ! A50 A(1,20,22) 118.5406 estimate D2E/DX2 ! ! A51 A(21,20,22) 119.7624 estimate D2E/DX2 ! ! A52 A(2,22,20) 118.5416 estimate D2E/DX2 ! ! A53 A(2,22,23) 120.1302 estimate D2E/DX2 ! ! A54 A(20,22,23) 119.7618 estimate D2E/DX2 ! ! D1 D(8,1,3,4) -53.0528 estimate D2E/DX2 ! ! D2 D(8,1,3,5) 178.2139 estimate D2E/DX2 ! ! D3 D(8,1,3,15) 63.7394 estimate D2E/DX2 ! ! D4 D(12,1,3,4) 64.1446 estimate D2E/DX2 ! ! D5 D(12,1,3,5) -64.5887 estimate D2E/DX2 ! ! D6 D(12,1,3,15) -179.0632 estimate D2E/DX2 ! ! D7 D(20,1,3,4) -174.1855 estimate D2E/DX2 ! ! D8 D(20,1,3,5) 57.0812 estimate D2E/DX2 ! ! D9 D(20,1,3,15) -57.3933 estimate D2E/DX2 ! ! D10 D(3,1,12,9) 69.5087 estimate D2E/DX2 ! ! D11 D(3,1,12,13) -55.1072 estimate D2E/DX2 ! ! D12 D(3,1,12,14) -169.6801 estimate D2E/DX2 ! ! D13 D(8,1,12,9) 172.1778 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 47.562 estimate D2E/DX2 ! ! D15 D(8,1,12,14) -67.0109 estimate D2E/DX2 ! ! D16 D(20,1,12,9) -31.5602 estimate D2E/DX2 ! ! D17 D(20,1,12,13) -156.1761 estimate D2E/DX2 ! ! D18 D(20,1,12,14) 89.251 estimate D2E/DX2 ! ! D19 D(3,1,20,21) 99.6769 estimate D2E/DX2 ! ! D20 D(3,1,20,22) -66.0273 estimate D2E/DX2 ! ! D21 D(8,1,20,21) -5.4553 estimate D2E/DX2 ! ! D22 D(8,1,20,22) -171.1595 estimate D2E/DX2 ! ! D23 D(12,1,20,21) -161.0074 estimate D2E/DX2 ! ! D24 D(12,1,20,22) 33.2884 estimate D2E/DX2 ! ! D25 D(7,2,5,3) -178.2408 estimate D2E/DX2 ! ! D26 D(7,2,5,6) 53.0278 estimate D2E/DX2 ! ! D27 D(7,2,5,16) -63.7654 estimate D2E/DX2 ! ! D28 D(9,2,5,3) 64.5636 estimate D2E/DX2 ! ! D29 D(9,2,5,6) -64.1679 estimate D2E/DX2 ! ! D30 D(9,2,5,16) 179.039 estimate D2E/DX2 ! ! D31 D(22,2,5,3) -57.1101 estimate D2E/DX2 ! ! D32 D(22,2,5,6) 174.1584 estimate D2E/DX2 ! ! D33 D(22,2,5,16) 57.3653 estimate D2E/DX2 ! ! D34 D(5,2,9,10) 55.0745 estimate D2E/DX2 ! ! D35 D(5,2,9,11) 169.6468 estimate D2E/DX2 ! ! D36 D(5,2,9,12) -69.5402 estimate D2E/DX2 ! ! D37 D(7,2,9,10) -47.5943 estimate D2E/DX2 ! ! D38 D(7,2,9,11) 66.978 estimate D2E/DX2 ! ! D39 D(7,2,9,12) -172.209 estimate D2E/DX2 ! ! D40 D(22,2,9,10) 156.1348 estimate D2E/DX2 ! ! D41 D(22,2,9,11) -89.293 estimate D2E/DX2 ! ! D42 D(22,2,9,12) 31.5201 estimate D2E/DX2 ! ! D43 D(5,2,22,20) 66.0211 estimate D2E/DX2 ! ! D44 D(5,2,22,23) -99.6776 estimate D2E/DX2 ! ! D45 D(7,2,22,20) 171.1533 estimate D2E/DX2 ! ! D46 D(7,2,22,23) 5.4545 estimate D2E/DX2 ! ! D47 D(9,2,22,20) -33.2853 estimate D2E/DX2 ! ! D48 D(9,2,22,23) 161.016 estimate D2E/DX2 ! ! D49 D(1,3,4,13) -37.0888 estimate D2E/DX2 ! ! D50 D(5,3,4,13) 73.3784 estimate D2E/DX2 ! ! D51 D(15,3,4,13) -140.0902 estimate D2E/DX2 ! ! D52 D(1,3,5,2) 0.0166 estimate D2E/DX2 ! ! D53 D(1,3,5,6) 101.5888 estimate D2E/DX2 ! ! D54 D(1,3,5,16) -109.8777 estimate D2E/DX2 ! ! D55 D(4,3,5,2) -101.5643 estimate D2E/DX2 ! ! D56 D(4,3,5,6) 0.0079 estimate D2E/DX2 ! ! D57 D(4,3,5,16) 148.5415 estimate D2E/DX2 ! ! D58 D(15,3,5,2) 109.9027 estimate D2E/DX2 ! ! D59 D(15,3,5,6) -148.5251 estimate D2E/DX2 ! ! D60 D(15,3,5,16) 0.0084 estimate D2E/DX2 ! ! D61 D(1,3,15,17) 123.783 estimate D2E/DX2 ! ! D62 D(4,3,15,17) -141.6318 estimate D2E/DX2 ! ! D63 D(5,3,15,17) 10.7123 estimate D2E/DX2 ! ! D64 D(3,4,13,12) 19.537 estimate D2E/DX2 ! ! D65 D(2,5,6,10) 37.117 estimate D2E/DX2 ! ! D66 D(3,5,6,10) -73.3456 estimate D2E/DX2 ! ! D67 D(16,5,6,10) 140.1237 estimate D2E/DX2 ! ! D68 D(2,5,16,17) -123.8002 estimate D2E/DX2 ! ! D69 D(3,5,16,17) -10.726 estimate D2E/DX2 ! ! D70 D(6,5,16,17) 141.6182 estimate D2E/DX2 ! ! D71 D(5,6,10,9) -19.5947 estimate D2E/DX2 ! ! D72 D(2,9,10,6) -35.4946 estimate D2E/DX2 ! ! D73 D(11,9,10,6) -151.7928 estimate D2E/DX2 ! ! D74 D(12,9,10,6) 90.1827 estimate D2E/DX2 ! ! D75 D(2,9,12,1) 0.027 estimate D2E/DX2 ! ! D76 D(2,9,12,13) 124.2062 estimate D2E/DX2 ! ! D77 D(2,9,12,14) -120.1389 estimate D2E/DX2 ! ! D78 D(10,9,12,1) -124.1496 estimate D2E/DX2 ! ! D79 D(10,9,12,13) 0.0296 estimate D2E/DX2 ! ! D80 D(10,9,12,14) 115.6845 estimate D2E/DX2 ! ! D81 D(11,9,12,1) 120.1966 estimate D2E/DX2 ! ! D82 D(11,9,12,13) -115.6242 estimate D2E/DX2 ! ! D83 D(11,9,12,14) 0.0308 estimate D2E/DX2 ! ! D84 D(1,12,13,4) 35.5292 estimate D2E/DX2 ! ! D85 D(9,12,13,4) -90.1503 estimate D2E/DX2 ! ! D86 D(14,12,13,4) 151.8249 estimate D2E/DX2 ! ! D87 D(3,15,17,16) -17.2608 estimate D2E/DX2 ! ! D88 D(3,15,17,18) 102.1823 estimate D2E/DX2 ! ! D89 D(3,15,17,19) -136.1271 estimate D2E/DX2 ! ! D90 D(5,16,17,15) 17.2664 estimate D2E/DX2 ! ! D91 D(5,16,17,18) -102.179 estimate D2E/DX2 ! ! D92 D(5,16,17,19) 136.1314 estimate D2E/DX2 ! ! D93 D(1,20,22,2) 0.0072 estimate D2E/DX2 ! ! D94 D(1,20,22,23) 165.7599 estimate D2E/DX2 ! ! D95 D(21,20,22,2) -165.7511 estimate D2E/DX2 ! ! D96 D(21,20,22,23) 0.0016 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102659 -1.366355 0.287229 2 6 0 1.103005 1.366425 0.286693 3 6 0 -0.755792 -0.691695 -0.889947 4 1 0 -0.450522 -1.346216 -1.694835 5 6 0 -0.755798 0.691706 -0.889951 6 1 0 -0.450648 1.346235 -1.694878 7 1 0 0.964300 2.445381 0.237915 8 1 0 0.963679 -2.445291 0.238824 9 6 0 2.082709 0.778558 -0.707638 10 1 0 1.882517 1.171126 -1.713684 11 1 0 3.087803 1.139747 -0.449723 12 6 0 2.082776 -0.779105 -0.707066 13 1 0 1.883137 -1.172413 -1.712926 14 1 0 3.087764 -1.140016 -0.448346 15 8 0 -1.797232 -1.144088 -0.083196 16 8 0 -1.797112 1.144024 -0.083059 17 6 0 -2.587429 0.000012 0.207593 18 1 0 -3.494678 0.000143 -0.422392 19 1 0 -2.855551 -0.000055 1.267784 20 6 0 0.813497 -0.705422 1.466892 21 1 0 0.370094 -1.244818 2.300070 22 6 0 0.813753 0.706012 1.466630 23 1 0 0.370567 1.245867 2.299625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732780 0.000000 3 C 2.301032 3.012551 0.000000 4 H 2.518205 3.701124 1.081403 0.000000 5 C 3.012512 2.301062 1.383401 2.212274 0.000000 6 H 3.701305 2.518108 2.212281 2.692451 1.081403 7 H 3.814565 1.088928 3.751271 4.484802 2.702997 8 H 1.088927 3.814562 2.702925 2.635710 3.751198 9 C 2.559475 1.514629 3.201870 3.450577 2.845682 10 H 3.324250 2.155757 3.333065 3.432264 2.805189 11 H 3.280921 2.129111 4.280327 4.500007 3.894587 12 C 1.514633 2.559454 2.845796 2.777571 3.202223 13 H 2.155778 3.324572 2.805767 2.340192 3.334097 14 H 2.129071 3.280518 3.894731 3.757089 4.280559 15 O 2.931891 3.853682 1.392876 2.109944 2.259553 16 O 3.853283 2.932040 2.259487 3.257671 1.392839 17 C 3.935740 3.936070 2.244537 3.161951 2.244530 18 H 4.848339 4.848527 2.863345 3.563521 2.863273 19 H 4.300662 4.301159 3.089200 4.046409 3.089226 20 C 1.382770 2.401923 2.831527 3.464806 3.157430 21 H 2.145449 3.377786 3.427794 4.079578 3.897947 22 C 2.401907 1.382774 3.157612 3.975537 2.831461 23 H 3.377780 2.145436 3.898230 4.832059 3.427709 6 7 8 9 10 6 H 0.000000 7 H 2.635505 0.000000 8 H 4.484997 4.890672 0.000000 9 C 2.777552 2.218830 3.541359 0.000000 10 H 2.339803 2.505112 4.211297 1.098324 0.000000 11 H 3.756818 2.585883 4.223565 1.098723 1.746796 12 C 3.451243 3.541368 2.218842 1.557663 2.203811 13 H 3.433725 4.211707 2.504985 2.203797 2.343539 14 H 4.500627 4.223165 2.586055 2.181351 2.897426 15 O 3.257686 4.540205 3.069113 4.374979 4.643195 16 O 2.109932 3.069520 4.539687 3.946730 4.024841 17 C 3.161890 4.312253 4.311711 4.822237 5.004321 18 H 3.563328 5.128126 5.127797 5.638665 5.652686 19 H 4.046408 4.651027 4.650210 5.375402 5.719275 20 C 3.975443 3.385363 2.134912 2.922615 3.844516 21 H 4.831851 4.268856 2.458091 4.009165 4.922848 22 C 3.464640 2.134903 3.385365 2.518522 3.387179 23 H 4.079280 2.458048 4.268879 3.491910 4.289316 11 12 13 14 15 11 H 0.000000 12 C 2.181352 0.000000 13 H 2.897065 1.098317 0.000000 14 H 2.279763 1.098724 1.746808 0.000000 15 O 5.404980 3.946757 4.025163 4.898626 0.000000 16 O 4.898659 4.375082 4.643983 5.404839 2.288112 17 C 5.825746 4.822286 5.004891 5.825610 1.420540 18 H 6.680457 5.638817 5.653429 6.680507 2.075004 19 H 6.290663 5.375316 5.719635 6.290279 2.062522 20 C 3.500076 2.518450 3.387249 3.004879 3.067753 21 H 4.542406 3.491853 4.289368 3.866588 3.222950 22 C 3.005302 2.922490 3.844690 3.499440 3.555569 23 H 3.866982 4.009035 4.923059 4.541689 4.011119 16 17 18 19 20 16 O 0.000000 17 C 1.420508 0.000000 18 H 2.074932 1.104528 0.000000 19 H 2.062519 1.093570 1.806980 0.000000 20 C 3.555007 3.694559 4.756846 3.741537 0.000000 21 H 4.010318 3.830797 4.888577 3.608301 1.087079 22 C 3.067573 3.694814 4.757019 3.741906 1.411434 23 H 3.222792 3.831252 4.888898 3.608996 2.167293 21 22 23 21 H 0.000000 22 C 2.167301 0.000000 23 H 2.490685 1.087078 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.102659 -1.366355 0.287229 2 6 0 1.103005 1.366425 0.286693 3 6 0 -0.755792 -0.691695 -0.889947 4 1 0 -0.450522 -1.346216 -1.694835 5 6 0 -0.755798 0.691706 -0.889951 6 1 0 -0.450648 1.346235 -1.694878 7 1 0 0.964300 2.445381 0.237915 8 1 0 0.963679 -2.445291 0.238824 9 6 0 2.082709 0.778558 -0.707638 10 1 0 1.882517 1.171126 -1.713684 11 1 0 3.087803 1.139747 -0.449723 12 6 0 2.082776 -0.779105 -0.707066 13 1 0 1.883137 -1.172413 -1.712926 14 1 0 3.087764 -1.140016 -0.448346 15 8 0 -1.797232 -1.144088 -0.083196 16 8 0 -1.797112 1.144024 -0.083059 17 6 0 -2.587429 0.000012 0.207593 18 1 0 -3.494678 0.000143 -0.422392 19 1 0 -2.855551 -0.000055 1.267784 20 6 0 0.813497 -0.705422 1.466892 21 1 0 0.370094 -1.244818 2.300070 22 6 0 0.813753 0.706012 1.466630 23 1 0 0.370567 1.245867 2.299625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534039 0.9990691 0.9274461 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.083723780092 -2.582036594533 0.542784055241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.083723780092 -2.582036594533 0.542784055241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.083723780092 -2.582036594533 0.542784055241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.083723780092 -2.582036594533 0.542784055241 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084377581980 2.582169186899 0.541771162034 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.084377581980 2.582169186899 0.541771162034 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.084377581980 2.582169186899 0.541771162034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084377581980 2.582169186899 0.541771162034 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428239651998 -1.307113991204 -1.681756194965 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.428239651998 -1.307113991204 -1.681756194965 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.428239651998 -1.307113991204 -1.681756194965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428239651998 -1.307113991204 -1.681756194965 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.851362945029 -2.543979424583 -3.202774082611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.851362945029 -2.543979424583 -3.202774082611 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.428251012302 1.307135030756 -1.681763753869 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -1.428251012302 1.307135030756 -1.681763753869 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -1.428251012302 1.307135030756 -1.681763753869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.428251012302 1.307135030756 -1.681763753869 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.851601093235 2.544015591629 -3.202855340835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.851601093235 2.544015591629 -3.202855340835 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.822263101602 4.621100534133 0.449594100724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.822263101602 4.621100534133 0.449594100724 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.821089659261 -4.620930151649 0.451311861779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.821089659261 -4.620930151649 0.451311861779 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935749842599 1.471261569881 -1.337242113405 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.935749842599 1.471261569881 -1.337242113405 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.935749842599 1.471261569881 -1.337242113405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935749842599 1.471261569881 -1.337242113405 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.557441782377 2.213107575239 -3.238393530490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.557441782377 2.213107575239 -3.238393530490 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.835102234676 2.153809878037 -0.849853397841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.835102234676 2.153809878037 -0.849853397841 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935876478961 -1.472294907447 -1.336161190057 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.935876478961 -1.472294907447 -1.336161190057 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.935876478961 -1.472294907447 -1.336161190057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935876478961 -1.472294907447 -1.336161190057 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.558613449758 -2.215539316487 -3.236961118081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.558613449758 -2.215539316487 -3.236961118081 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.835028571524 -2.154317839850 -0.847251244957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.835028571524 -2.154317839850 -0.847251244957 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.396276028654 -2.162012882160 -0.157217747533 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -3.396276028654 -2.162012882160 -0.157217747533 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -3.396276028654 -2.162012882160 -0.157217747533 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.396276028654 -2.162012882160 -0.157217747533 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.396049297817 2.161892159211 -0.156958855053 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.396049297817 2.161892159211 -0.156958855053 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.396049297817 2.161892159211 -0.156958855053 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.396049297817 2.161892159211 -0.156958855053 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.889531967832 0.000022773938 0.392293824922 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.889531967832 0.000022773938 0.392293824922 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.889531967832 0.000022773938 0.392293824922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.889531967832 0.000022773938 0.392293824922 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.603984112168 0.000270313669 -0.798205292904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.603984112168 0.000270313669 -0.798205292904 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -5.396209118032 -0.000103841966 2.395764463473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -5.396209118032 -0.000103841966 2.395764463473 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.537286781570 -1.333054236934 2.772024054339 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.537286781570 -1.333054236934 2.772024054339 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.537286781570 -1.333054236934 2.772024054339 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.537286781570 -1.333054236934 2.772024054339 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.699376553627 -2.352364961142 4.346502294285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.699376553627 -2.352364961142 4.346502294285 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 1.537770529068 1.334169477713 2.771528946092 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 1.537770529068 1.334169477713 2.771528946092 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 1.537770529068 1.334169477713 2.771528946092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 1.537770529068 1.334169477713 2.771528946092 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.700270354575 2.354347572151 4.345661366155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.700270354575 2.354347572151 4.345661366155 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1468642318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586537 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67987 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 2 2S 0.00006 -0.00012 0.00008 -0.00040 0.00093 3 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 4 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 5 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 6 3S -0.00056 0.00087 -0.00054 0.00143 -0.00418 7 3PX 0.00002 0.00015 0.00018 -0.00077 0.00116 8 3PY -0.00025 0.00034 -0.00038 0.00028 -0.00133 9 3PZ 0.00002 -0.00032 -0.00029 -0.00005 -0.00027 10 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 15 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 17 2S -0.00013 -0.00004 0.00008 -0.00040 -0.00093 18 2PX -0.00004 -0.00003 -0.00004 0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 21 3S 0.00103 0.00014 -0.00054 0.00142 0.00418 22 3PX 0.00009 0.00011 0.00018 -0.00077 -0.00116 23 3PY -0.00042 -0.00003 0.00038 -0.00027 -0.00133 24 3PZ -0.00025 -0.00020 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 30 4YZ 0.00002 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70240 -0.70200 32 2S -0.00004 0.00029 -0.00037 0.03462 -0.03560 33 2PX 0.00014 -0.00022 -0.00006 -0.00042 0.00032 34 2PY 0.00003 -0.00015 -0.00013 -0.00028 -0.00007 35 2PZ -0.00010 0.00020 0.00003 0.00052 -0.00061 36 3S 0.00094 -0.00187 0.00100 -0.00728 0.01890 37 3PX -0.00082 0.00078 -0.00084 -0.00005 0.00001 38 3PY -0.00022 0.00064 0.00051 0.00055 0.00447 39 3PZ 0.00073 -0.00074 0.00071 -0.00060 0.00249 40 4XX -0.00006 0.00008 0.00012 -0.00638 0.00611 41 4YY -0.00014 0.00005 -0.00003 -0.00643 0.00589 42 4ZZ -0.00006 0.00002 -0.00006 -0.00635 0.00607 43 4XY 0.00000 0.00008 -0.00004 0.00009 0.00004 44 4XZ 0.00004 -0.00006 -0.00017 -0.00020 0.00020 45 4YZ 0.00000 -0.00008 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 47 2S 0.00009 0.00004 0.00031 0.00163 -0.00089 48 5 C 1S 0.00001 0.00000 -0.00012 0.70166 0.70274 49 2S 0.00025 0.00016 -0.00037 0.03458 0.03564 50 2PX -0.00025 -0.00004 -0.00006 -0.00042 -0.00032 51 2PY 0.00013 0.00008 0.00013 0.00028 -0.00007 52 2PZ 0.00022 0.00005 0.00003 0.00052 0.00061 53 3S -0.00203 -0.00052 0.00100 -0.00726 -0.01891 54 3PX 0.00112 -0.00011 -0.00084 -0.00005 -0.00002 55 3PY -0.00063 -0.00025 -0.00051 -0.00056 0.00447 56 3PZ -0.00103 0.00007 0.00071 -0.00060 -0.00249 57 4XX 0.00010 0.00001 0.00012 -0.00638 -0.00611 58 4YY 0.00013 -0.00007 -0.00003 -0.00642 -0.00590 59 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 60 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00004 61 4XZ -0.00007 -0.00001 -0.00017 -0.00020 -0.00020 62 4YZ 0.00005 0.00005 0.00001 -0.00008 -0.00001 63 6 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 64 2S -0.00003 0.00009 0.00031 0.00163 0.00089 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S 0.00007 0.00001 -0.00012 -0.00011 -0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 68 2S -0.00004 0.00006 -0.00012 -0.00010 0.00006 69 9 C 1S 0.00002 0.00000 -0.00002 -0.00007 -0.00005 70 2S 0.00013 0.00002 -0.00005 -0.00009 -0.00007 71 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 72 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 73 2PZ -0.00002 -0.00001 0.00000 0.00005 -0.00002 74 3S -0.00096 -0.00009 0.00003 0.00021 -0.00052 75 3PX 0.00047 0.00000 -0.00022 -0.00031 -0.00031 76 3PY 0.00011 -0.00013 -0.00017 0.00004 0.00019 77 3PZ -0.00016 -0.00005 0.00006 -0.00029 -0.00052 78 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 79 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00004 80 4ZZ 0.00002 0.00001 -0.00002 -0.00003 -0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 82 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 83 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 84 10 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 85 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 86 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 87 2S -0.00010 0.00002 0.00011 0.00031 0.00036 88 12 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 89 2S -0.00007 0.00011 -0.00005 -0.00009 0.00007 90 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 91 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 92 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 93 3S 0.00055 -0.00079 0.00003 0.00021 0.00052 94 3PX -0.00031 0.00036 -0.00022 -0.00031 0.00031 95 3PY 0.00017 0.00000 0.00017 -0.00004 0.00019 96 3PZ 0.00007 -0.00016 0.00006 -0.00029 0.00052 97 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 98 4YY -0.00001 0.00003 -0.00003 -0.00005 0.00005 99 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 100 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 101 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 102 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 103 13 H 1S -0.00004 0.00005 -0.00002 -0.00003 0.00004 104 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 105 14 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 106 2S 0.00008 -0.00006 0.00011 0.00031 -0.00036 107 15 O 1S -0.34667 0.93021 -0.00006 -0.00003 0.00013 108 2S -0.00892 0.02416 0.00005 0.00011 0.00031 109 2PX -0.00006 0.00011 0.00010 -0.00010 0.00007 110 2PY -0.00033 0.00081 0.00000 0.00004 0.00003 111 2PZ 0.00011 -0.00029 -0.00005 0.00003 -0.00003 112 3S -0.00484 0.01224 0.00094 -0.00008 -0.00324 113 3PX -0.00016 0.00026 -0.00058 0.00043 -0.00052 114 3PY -0.00005 0.00039 -0.00045 -0.00072 -0.00023 115 3PZ 0.00015 -0.00016 0.00039 0.00015 0.00001 116 4XX 0.00287 -0.00770 -0.00014 -0.00015 0.00034 117 4YY 0.00286 -0.00778 -0.00049 -0.00001 0.00036 118 4ZZ 0.00291 -0.00767 0.00005 -0.00005 0.00033 119 4XY -0.00002 0.00003 0.00025 -0.00004 0.00016 120 4XZ 0.00000 0.00003 0.00017 0.00030 -0.00037 121 4YZ 0.00000 0.00001 -0.00004 0.00014 -0.00014 122 16 O 1S 0.93020 0.34669 -0.00006 -0.00003 -0.00013 123 2S 0.02410 0.00906 0.00005 0.00011 -0.00031 124 2PX 0.00012 0.00003 0.00010 -0.00010 -0.00007 125 2PY -0.00083 -0.00028 0.00000 -0.00004 0.00003 126 2PZ -0.00029 -0.00011 -0.00005 0.00003 0.00003 127 3S 0.01242 0.00435 0.00094 -0.00008 0.00324 128 3PX 0.00031 0.00005 -0.00058 0.00043 0.00052 129 3PY -0.00033 -0.00022 0.00045 0.00072 -0.00023 130 3PZ -0.00022 0.00001 0.00039 0.00015 -0.00001 131 4XX -0.00770 -0.00287 -0.00014 -0.00015 -0.00034 132 4YY -0.00775 -0.00293 -0.00049 -0.00001 -0.00036 133 4ZZ -0.00770 -0.00282 0.00005 -0.00005 -0.00033 134 4XY -0.00003 -0.00001 -0.00025 0.00004 0.00016 135 4XZ 0.00002 0.00002 0.00017 0.00030 0.00037 136 4YZ -0.00001 -0.00001 0.00004 -0.00014 -0.00014 137 17 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 138 2S 0.00015 0.00033 0.04865 -0.00053 0.00000 139 2PX 0.00011 0.00025 0.00093 0.00014 0.00000 140 2PY 0.00040 -0.00018 0.00000 0.00000 -0.00006 141 2PZ -0.00003 -0.00006 -0.00040 -0.00001 0.00000 142 3S -0.00115 -0.00252 -0.01346 0.00269 0.00000 143 3PX -0.00034 -0.00074 -0.00021 0.00125 0.00000 144 3PY -0.00108 0.00049 0.00000 0.00000 -0.00003 145 3PZ 0.00005 0.00010 0.00041 -0.00115 0.00000 146 4XX 0.00006 0.00013 -0.00874 0.00017 0.00000 147 4YY 0.00016 0.00034 -0.00875 0.00004 0.00000 148 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 149 4XY 0.00017 -0.00008 0.00000 0.00000 0.00004 150 4XZ -0.00002 -0.00005 -0.00006 -0.00017 0.00000 151 4YZ -0.00005 0.00002 0.00000 0.00000 -0.00006 152 18 H 1S 0.00005 0.00012 -0.00010 -0.00021 0.00000 153 2S -0.00001 -0.00001 0.00276 -0.00014 0.00000 154 19 H 1S 0.00007 0.00015 -0.00017 -0.00001 0.00000 155 2S 0.00006 0.00012 0.00248 0.00023 0.00000 156 20 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 157 2S -0.00007 0.00005 -0.00003 -0.00021 0.00032 158 2PX 0.00003 -0.00006 0.00004 0.00009 -0.00005 159 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 160 2PZ 0.00001 -0.00003 -0.00004 0.00014 -0.00014 161 3S 0.00084 -0.00049 0.00056 0.00021 -0.00042 162 3PX -0.00008 0.00006 -0.00004 -0.00015 0.00041 163 3PY 0.00025 -0.00015 -0.00012 0.00018 -0.00110 164 3PZ -0.00025 0.00022 -0.00013 -0.00010 -0.00054 165 4XX -0.00005 0.00007 -0.00003 -0.00015 0.00015 166 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 167 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 168 4XY -0.00002 0.00000 0.00001 -0.00004 0.00008 169 4XZ 0.00000 0.00002 -0.00002 0.00003 -0.00002 170 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 171 21 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 172 2S 0.00004 -0.00004 -0.00005 -0.00014 0.00013 173 22 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 174 2S 0.00008 -0.00002 -0.00003 -0.00021 -0.00032 175 2PX -0.00007 -0.00002 0.00004 0.00009 0.00005 176 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 177 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 178 3S -0.00092 0.00031 0.00056 0.00021 0.00042 179 3PX 0.00010 -0.00002 -0.00004 -0.00015 -0.00041 180 3PY 0.00027 -0.00009 0.00012 -0.00018 -0.00110 181 3PZ 0.00033 -0.00005 -0.00013 -0.00010 0.00054 182 4XX 0.00009 0.00001 -0.00003 -0.00015 -0.00015 183 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 184 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 185 4XY -0.00001 0.00001 -0.00001 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0.000367 16 O 0.000694 -0.000014 0.000366 0.000142 -0.000024 0.000172 17 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 20 C 0.007059 -0.038391 -0.030122 0.000900 0.001825 -0.024796 21 H -0.000146 -0.007911 -0.000116 0.000016 -0.000002 0.005622 22 C -0.038390 0.007059 -0.024795 0.003488 -0.005802 -0.030113 23 H -0.007911 -0.000146 0.005622 -0.000185 -0.000064 -0.000116 13 14 15 16 17 18 1 C -0.037702 -0.034294 -0.020448 -0.000064 0.001062 -0.000104 2 C 0.001631 0.002203 -0.000062 -0.020443 0.001062 -0.000104 3 C -0.005285 0.002106 0.232651 -0.040898 -0.062510 0.005054 4 H 0.007907 -0.000275 -0.034867 0.002096 0.005512 0.000721 5 C 0.000464 0.000388 -0.040894 0.232652 -0.062516 0.005052 6 H -0.000510 0.000014 0.002094 -0.034864 0.005511 0.000721 7 H -0.000165 -0.000109 -0.000014 0.000694 -0.000074 0.000000 8 H -0.001214 -0.000541 0.000695 -0.000014 -0.000074 0.000000 9 C -0.028746 -0.035155 0.000171 0.000366 0.000003 0.000003 10 H -0.011487 0.004713 -0.000004 0.000142 -0.000011 0.000001 11 H 0.004709 -0.010679 -0.000001 -0.000024 0.000000 0.000000 12 C 0.356918 0.368642 0.000367 0.000172 0.000003 0.000003 13 H 0.625229 -0.043447 0.000142 -0.000004 -0.000011 0.000001 14 H -0.043447 0.601473 -0.000024 -0.000001 0.000000 0.000000 15 O 0.000142 -0.000024 8.198885 -0.046012 0.265660 -0.050466 16 O -0.000004 -0.000001 -0.046012 8.198844 0.265676 -0.050471 17 C -0.000011 0.000000 0.265660 0.265676 4.653398 0.344926 18 H 0.000001 0.000000 -0.050466 -0.050471 0.344926 0.685946 19 H -0.000001 0.000000 -0.034084 -0.034084 0.370047 -0.067650 20 C 0.003491 -0.005810 0.001623 0.002497 0.002094 0.000173 21 H -0.000185 -0.000064 0.000455 -0.000013 0.000109 0.000002 22 C 0.000899 0.001829 0.002492 0.001626 0.002093 0.000173 23 H 0.000016 -0.000002 -0.000013 0.000455 0.000109 0.000002 19 20 21 22 23 1 C 0.000223 0.567552 -0.049077 -0.040455 0.005863 2 C 0.000223 -0.040451 0.005862 0.567573 -0.049075 3 C 0.005084 -0.014274 0.000047 -0.027134 0.000247 4 H -0.000316 -0.000241 -0.000105 0.001155 0.000012 5 C 0.005087 -0.027141 0.000247 -0.014278 0.000046 6 H -0.000316 0.001156 0.000012 -0.000242 -0.000105 7 H 0.000003 0.007059 -0.000146 -0.038390 -0.007911 8 H 0.000003 -0.038391 -0.007911 0.007059 -0.000146 9 C -0.000003 -0.030122 -0.000116 -0.024795 0.005622 10 H -0.000001 0.000900 0.000016 0.003488 -0.000185 11 H 0.000000 0.001825 -0.000002 -0.005802 -0.000064 12 C -0.000003 -0.024796 0.005622 -0.030113 -0.000116 13 H -0.000001 0.003491 -0.000185 0.000899 0.000016 14 H 0.000000 -0.005810 -0.000064 0.001829 -0.000002 15 O -0.034084 0.001623 0.000455 0.002492 -0.000013 16 O -0.034084 0.002497 -0.000013 0.001626 0.000455 17 C 0.370047 0.002094 0.000109 0.002093 0.000109 18 H -0.067650 0.000173 0.000002 0.000173 0.000002 19 H 0.603087 -0.000027 0.000088 -0.000027 0.000088 20 C -0.000027 4.863773 0.366955 0.513836 -0.050071 21 H 0.000088 0.366955 0.612036 -0.050070 -0.007056 22 C -0.000027 0.513836 -0.050070 4.863715 0.366953 23 H 0.000088 -0.050071 -0.007056 0.366953 0.612036 Mulliken charges: 1 1 C -0.147905 2 C -0.147908 3 C 0.078410 4 H 0.160068 5 C 0.078414 6 H 0.160074 7 H 0.124720 8 H 0.124726 9 C -0.278292 10 H 0.127340 11 H 0.149023 12 C -0.278297 13 H 0.127349 14 H 0.149030 15 O -0.478348 16 O -0.478329 17 C 0.207929 18 H 0.126018 19 H 0.152577 20 C -0.101609 21 H 0.123297 22 C -0.101584 23 H 0.123297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023179 2 C -0.023188 3 C 0.238478 5 C 0.238488 9 C -0.001929 12 C -0.001917 15 O -0.478348 16 O -0.478329 17 C 0.486523 20 C 0.021688 22 C 0.021713 Electronic spatial extent (au): = 1485.1519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3032 ZZ= -62.1437 XY= -0.0008 XZ= -2.8245 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3016 ZZ= 1.8579 XY= -0.0008 XZ= -2.8245 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7682 YYY= 0.0011 ZZZ= -0.9045 XYY= 4.0792 XXY= 0.0016 XXZ= 0.4502 XZZ= -11.0206 YZZ= 0.0004 YYZ= -2.8065 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8787 YYYY= -453.5204 ZZZZ= -374.8254 XXXY= -0.0054 XXXZ= -18.8569 YYYX= 0.0011 YYYZ= 0.0003 ZZZX= -10.3955 ZZZY= 0.0043 XXYY= -281.2176 XXZZ= -255.2247 YYZZ= -134.5013 XXYZ= -0.0052 YYXZ= -1.1868 ZZXY= -0.0006 N-N= 6.491468642318D+02 E-N=-2.463401447402D+03 KE= 4.958692697189D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168153 29.026238 2 O -19.168146 29.026381 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887771 8 O -10.184998 15.891198 9 O -10.184982 15.885217 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290474 13 O -1.006408 2.783780 14 O -0.830583 1.393776 15 O -0.761101 1.732920 16 O -0.735993 1.473513 17 O -0.729958 1.511906 18 O -0.641462 1.871429 19 O -0.607853 1.696830 20 O -0.606735 1.505062 21 O -0.585295 1.405903 22 O -0.528811 1.344188 23 O -0.500668 1.235628 24 O -0.494693 0.988545 25 O -0.470843 1.372457 26 O -0.453095 1.129746 27 O -0.451443 1.558029 28 O -0.439880 1.455854 29 O -0.408474 1.373779 30 O -0.397517 1.222880 31 O -0.388484 1.335255 32 O -0.379533 1.737986 33 O -0.362681 1.577166 34 O -0.351211 2.030617 35 O -0.345828 1.372150 36 O -0.328508 2.080186 37 O -0.322522 1.474495 38 O -0.317248 1.376123 39 O -0.274651 1.485667 40 O -0.196482 1.364454 41 O -0.190514 1.731299 42 V -0.004621 1.485930 43 V 0.015432 1.609504 44 V 0.081001 0.915247 45 V 0.109309 1.687706 46 V 0.112677 1.183775 47 V 0.119648 0.934076 48 V 0.130579 1.027784 49 V 0.133834 1.168594 50 V 0.145661 1.769704 51 V 0.154506 1.476258 52 V 0.169647 1.340486 53 V 0.171653 1.165896 54 V 0.175190 1.480794 55 V 0.180018 1.674028 56 V 0.197235 1.280000 57 V 0.202998 1.210210 58 V 0.212504 2.247397 59 V 0.242897 1.377350 60 V 0.243186 1.426361 61 V 0.247894 1.298378 62 V 0.305768 1.659867 63 V 0.317429 1.461578 64 V 0.328673 1.784363 65 V 0.375843 2.420565 66 V 0.435524 1.974852 67 V 0.470780 1.836052 68 V 0.482678 1.849512 69 V 0.487318 1.723819 70 V 0.505734 1.943497 71 V 0.530407 2.089435 72 V 0.534094 2.108478 73 V 0.546822 2.682772 74 V 0.570174 2.010618 75 V 0.573648 2.105147 76 V 0.582500 1.892913 77 V 0.582920 2.333155 78 V 0.605968 2.037489 79 V 0.626447 1.941500 80 V 0.646684 2.544752 81 V 0.651716 2.585747 82 V 0.680283 2.396480 83 V 0.691772 2.207487 84 V 0.725477 2.419977 85 V 0.738149 2.502921 86 V 0.747114 2.102219 87 V 0.763057 2.595390 88 V 0.804860 2.689966 89 V 0.813033 2.493392 90 V 0.824737 2.636182 91 V 0.835675 2.550312 92 V 0.847813 2.543816 93 V 0.849115 2.717476 94 V 0.859109 2.467562 95 V 0.866605 2.758925 96 V 0.882294 2.477121 97 V 0.888054 2.763389 98 V 0.891083 2.716570 99 V 0.897249 2.421032 100 V 0.904017 2.640438 101 V 0.919501 2.645881 102 V 0.950549 2.581710 103 V 0.962276 2.723168 104 V 0.973369 2.502728 105 V 0.985606 2.701645 106 V 1.011359 2.626961 107 V 1.053435 2.444102 108 V 1.076107 2.863453 109 V 1.120443 2.670267 110 V 1.129666 2.448827 111 V 1.140317 2.491327 112 V 1.148100 2.912353 113 V 1.199618 2.731601 114 V 1.202986 2.410064 115 V 1.251517 2.443003 116 V 1.289969 2.614404 117 V 1.314332 3.088441 118 V 1.329324 2.513762 119 V 1.399920 2.550919 120 V 1.415031 2.593790 121 V 1.441399 2.613803 122 V 1.462980 2.614749 123 V 1.486730 2.665655 124 V 1.533140 2.751280 125 V 1.563847 2.815583 126 V 1.584150 2.784671 127 V 1.629001 2.826458 128 V 1.644017 2.794660 129 V 1.679865 2.875115 130 V 1.732419 2.883854 131 V 1.746846 2.873354 132 V 1.759803 3.108718 133 V 1.792153 3.008160 134 V 1.857996 3.081153 135 V 1.870899 3.167619 136 V 1.893803 3.375226 137 V 1.898639 3.266065 138 V 1.944174 3.272844 139 V 1.961283 3.454040 140 V 1.963134 3.439881 141 V 1.988868 3.731239 142 V 2.013149 3.677590 143 V 2.015457 3.676338 144 V 2.023244 3.500481 145 V 2.059245 3.569057 146 V 2.077815 3.498396 147 V 2.098816 3.469767 148 V 2.113567 3.535449 149 V 2.181244 3.674411 150 V 2.183739 3.631589 151 V 2.237838 3.551384 152 V 2.261893 3.625868 153 V 2.278205 3.580878 154 V 2.279621 3.533970 155 V 2.316282 3.724470 156 V 2.318615 3.591510 157 V 2.372396 3.754116 158 V 2.414591 3.847200 159 V 2.448601 3.809387 160 V 2.459890 3.794917 161 V 2.464066 3.874432 162 V 2.482328 3.840161 163 V 2.510889 4.035295 164 V 2.550418 3.953379 165 V 2.590782 4.382878 166 V 2.633658 4.414811 167 V 2.648744 4.252939 168 V 2.674127 4.230534 169 V 2.691907 4.389540 170 V 2.701507 4.314840 171 V 2.754751 4.306797 172 V 2.767599 4.287637 173 V 2.803455 4.638524 174 V 2.888675 4.501861 175 V 2.896739 4.660058 176 V 2.943394 4.756897 177 V 3.132756 4.935389 178 V 3.137585 4.878579 179 V 4.011892 10.923913 180 V 4.124313 10.774062 181 V 4.127732 10.127390 182 V 4.223124 10.317915 183 V 4.288355 10.231822 184 V 4.360761 10.435618 185 V 4.379907 10.329740 186 V 4.448625 10.394568 187 V 4.509002 10.502703 188 V 4.603257 10.567477 189 V 4.870960 11.529685 Total kinetic energy from orbitals= 4.958692697189D+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 0.000003501 -0.000001480 -0.000002679 2 6 0.000000316 0.000001450 0.000002691 3 6 -0.000003096 -0.000003917 0.000004118 4 1 -0.000002127 -0.000000362 0.000000451 5 6 0.000001241 -0.000009953 -0.000002185 6 1 0.000000307 0.000000453 0.000000904 7 1 0.000000625 -0.000000156 -0.000000800 8 1 -0.000000594 0.000000378 -0.000000362 9 6 -0.000001164 -0.000001757 -0.000000805 10 1 -0.000000579 -0.000000113 -0.000000727 11 1 0.000000078 -0.000000221 -0.000000476 12 6 -0.000001655 0.000000293 -0.000000991 13 1 -0.000001338 0.000000192 -0.000001623 14 1 0.000000527 0.000000285 -0.000001646 15 8 0.000003071 0.000016225 -0.000005103 16 8 -0.000000811 0.000011220 0.000006451 17 6 -0.000002154 -0.000009709 0.000001759 18 1 0.000000658 -0.000006347 0.000002274 19 1 -0.000000143 0.000002166 0.000002490 20 6 0.000001038 -0.000001165 -0.000000326 21 1 0.000001227 0.000000503 -0.000000474 22 6 -0.000000887 0.000001589 -0.000002924 23 1 0.000001960 0.000000427 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016225 RMS 0.000003509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009281 RMS 0.000001738 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00669 0.01393 0.01608 0.01981 0.02166 Eigenvalues --- 0.02267 0.02300 0.02670 0.02794 0.03237 Eigenvalues --- 0.03286 0.03611 0.03848 0.03909 0.04478 Eigenvalues --- 0.04561 0.04855 0.05135 0.05307 0.05311 Eigenvalues --- 0.06060 0.06553 0.06659 0.07123 0.07127 Eigenvalues --- 0.07397 0.07700 0.08798 0.09607 0.10021 Eigenvalues --- 0.10228 0.11007 0.11087 0.11737 0.12056 Eigenvalues --- 0.14233 0.15376 0.15603 0.17222 0.18419 Eigenvalues --- 0.23383 0.25024 0.27622 0.31763 0.31871 Eigenvalues --- 0.33186 0.33531 0.33824 0.33824 0.34360 Eigenvalues --- 0.34403 0.34632 0.34937 0.34937 0.35152 Eigenvalues --- 0.35153 0.37394 0.40030 0.42852 0.43612 Eigenvalues --- 0.44286 0.46584 0.47611 RFO step: Lambda= 0.00000000D+00 EMin= 6.68867386D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34832 0.00000 0.00000 -0.00001 -0.00001 4.34831 R2 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R3 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R5 4.34838 0.00000 0.00000 0.00001 0.00001 4.34839 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R8 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61306 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R10 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R11 2.63215 -0.00001 0.00000 -0.00002 -0.00002 2.63213 R12 4.42232 0.00000 0.00000 0.00000 0.00000 4.42232 R13 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R14 2.63208 0.00001 0.00000 0.00002 0.00002 2.63210 R15 4.42159 0.00000 0.00000 0.00001 0.00001 4.42160 R16 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R19 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.68443 -0.00001 0.00000 -0.00002 -0.00002 2.68441 R22 2.68437 0.00001 0.00000 0.00002 0.00002 2.68439 R23 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R26 2.66722 0.00000 0.00000 0.00000 0.00000 2.66723 R27 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.73624 0.00000 0.00000 -0.00001 -0.00001 1.73623 A2 1.64398 0.00000 0.00000 0.00000 0.00000 1.64398 A3 1.69855 0.00000 0.00000 -0.00001 -0.00001 1.69854 A4 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A5 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A6 2.10602 0.00000 0.00000 0.00000 0.00000 2.10602 A7 1.73628 0.00000 0.00000 0.00000 0.00000 1.73629 A8 1.64387 0.00000 0.00000 0.00000 0.00000 1.64387 A9 1.69846 0.00000 0.00000 -0.00001 -0.00001 1.69846 A10 2.02368 0.00000 0.00000 0.00000 0.00000 2.02367 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07694 A12 2.10612 0.00000 0.00000 -0.00001 -0.00001 2.10612 A13 1.54611 0.00000 0.00000 -0.00001 -0.00001 1.54610 A14 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A15 1.78477 0.00000 0.00000 0.00000 0.00000 1.78477 A16 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A17 2.03262 0.00000 0.00000 0.00001 0.00001 2.03263 A18 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90157 A19 1.81554 0.00000 0.00000 -0.00001 -0.00001 1.81553 A20 1.86839 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.54599 0.00000 0.00000 0.00000 0.00000 1.54599 A22 1.78490 0.00000 0.00000 0.00000 0.00000 1.78491 A23 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A24 1.90154 0.00000 0.00000 0.00001 0.00001 1.90155 A25 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A26 1.81529 0.00000 0.00000 0.00001 0.00001 1.81530 A27 1.92272 0.00000 0.00000 0.00000 0.00000 1.92272 A28 1.88600 0.00000 0.00000 -0.00001 -0.00001 1.88600 A29 1.96916 0.00000 0.00000 0.00001 0.00001 1.96917 A30 1.83823 0.00000 0.00000 0.00001 0.00001 1.83824 A31 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A32 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A33 1.77332 0.00000 0.00000 -0.00001 -0.00001 1.77331 A34 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A35 1.92275 0.00000 0.00000 0.00000 0.00000 1.92276 A36 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A37 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A38 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A39 1.83826 0.00000 0.00000 0.00000 0.00000 1.83826 A40 1.77295 0.00000 0.00000 0.00000 0.00000 1.77295 A41 1.84719 0.00001 0.00000 0.00003 0.00003 1.84722 A42 1.84725 -0.00001 0.00000 -0.00001 -0.00001 1.84724 A43 1.87262 0.00000 0.00000 -0.00001 -0.00001 1.87261 A44 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A45 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A46 1.91792 0.00001 0.00000 0.00005 0.00005 1.91796 A47 1.91222 0.00000 0.00000 -0.00001 -0.00001 1.91220 A48 1.93004 0.00000 0.00000 0.00000 0.00000 1.93004 A49 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A50 2.06892 0.00000 0.00000 0.00000 0.00000 2.06893 A51 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A52 2.06894 0.00000 0.00000 0.00000 0.00000 2.06894 A53 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A54 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 D1 -0.92595 0.00000 0.00000 0.00002 0.00002 -0.92592 D2 3.11042 0.00000 0.00000 0.00002 0.00002 3.11044 D3 1.11246 0.00000 0.00000 0.00003 0.00003 1.11249 D4 1.11954 0.00000 0.00000 0.00003 0.00003 1.11956 D5 -1.12728 0.00000 0.00000 0.00002 0.00002 -1.12726 D6 -3.12524 0.00000 0.00000 0.00004 0.00004 -3.12521 D7 -3.04011 0.00000 0.00000 0.00003 0.00003 -3.04008 D8 0.99625 0.00000 0.00000 0.00002 0.00002 0.99628 D9 -1.00170 0.00000 0.00000 0.00004 0.00004 -1.00167 D10 1.21316 0.00000 0.00000 0.00002 0.00002 1.21317 D11 -0.96180 0.00000 0.00000 0.00001 0.00001 -0.96179 D12 -2.96148 0.00000 0.00000 0.00001 0.00001 -2.96147 D13 3.00507 0.00000 0.00000 0.00001 0.00001 3.00508 D14 0.83011 0.00000 0.00000 0.00001 0.00001 0.83012 D15 -1.16956 0.00000 0.00000 0.00001 0.00001 -1.16956 D16 -0.55083 0.00000 0.00000 0.00003 0.00003 -0.55080 D17 -2.72579 0.00000 0.00000 0.00003 0.00003 -2.72576 D18 1.55772 0.00000 0.00000 0.00002 0.00002 1.55775 D19 1.73969 0.00000 0.00000 -0.00001 -0.00001 1.73968 D20 -1.15239 0.00000 0.00000 0.00001 0.00001 -1.15239 D21 -0.09521 0.00000 0.00000 0.00001 0.00001 -0.09521 D22 -2.98730 0.00000 0.00000 0.00002 0.00002 -2.98728 D23 -2.81011 0.00000 0.00000 -0.00001 -0.00001 -2.81012 D24 0.58099 0.00000 0.00000 0.00000 0.00000 0.58099 D25 -3.11089 0.00000 0.00000 0.00001 0.00001 -3.11087 D26 0.92551 0.00000 0.00000 0.00002 0.00002 0.92552 D27 -1.11292 0.00000 0.00000 0.00003 0.00003 -1.11289 D28 1.12685 0.00000 0.00000 0.00001 0.00001 1.12686 D29 -1.11994 0.00000 0.00000 0.00001 0.00001 -1.11993 D30 3.12482 0.00000 0.00000 0.00003 0.00003 3.12485 D31 -0.99676 0.00000 0.00000 0.00002 0.00002 -0.99674 D32 3.03964 0.00000 0.00000 0.00002 0.00002 3.03966 D33 1.00121 0.00000 0.00000 0.00003 0.00003 1.00125 D34 0.96123 0.00000 0.00000 0.00002 0.00002 0.96125 D35 2.96089 0.00000 0.00000 0.00003 0.00003 2.96092 D36 -1.21370 0.00000 0.00000 0.00002 0.00002 -1.21368 D37 -0.83068 0.00000 0.00000 0.00002 0.00002 -0.83066 D38 1.16899 0.00000 0.00000 0.00002 0.00002 1.16901 D39 -3.00561 0.00000 0.00000 0.00002 0.00002 -3.00559 D40 2.72507 0.00000 0.00000 0.00001 0.00001 2.72508 D41 -1.55846 0.00000 0.00000 0.00002 0.00002 -1.55844 D42 0.55013 0.00000 0.00000 0.00002 0.00002 0.55015 D43 1.15229 0.00000 0.00000 0.00001 0.00001 1.15230 D44 -1.73970 0.00000 0.00000 -0.00001 -0.00001 -1.73972 D45 2.98719 0.00000 0.00000 0.00001 0.00001 2.98720 D46 0.09520 0.00000 0.00000 -0.00001 -0.00001 0.09519 D47 -0.58094 0.00000 0.00000 0.00002 0.00002 -0.58092 D48 2.81026 0.00000 0.00000 -0.00001 -0.00001 2.81025 D49 -0.64732 0.00000 0.00000 -0.00003 -0.00003 -0.64735 D50 1.28069 0.00000 0.00000 -0.00002 -0.00002 1.28067 D51 -2.44503 0.00000 0.00000 -0.00003 -0.00003 -2.44506 D52 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00026 D53 1.77306 0.00000 0.00000 -0.00003 -0.00003 1.77303 D54 -1.91773 0.00000 0.00000 -0.00003 -0.00003 -1.91776 D55 -1.77263 0.00000 0.00000 -0.00002 -0.00002 -1.77265 D56 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00011 D57 2.59254 0.00000 0.00000 -0.00003 -0.00003 2.59251 D58 1.91816 0.00000 0.00000 -0.00003 -0.00003 1.91814 D59 -2.59225 0.00000 0.00000 -0.00003 -0.00003 -2.59228 D60 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00011 D61 2.16042 0.00000 0.00000 0.00004 0.00004 2.16047 D62 -2.47194 0.00000 0.00000 0.00004 0.00004 -2.47190 D63 0.18697 0.00000 0.00000 0.00004 0.00004 0.18701 D64 0.34099 0.00000 0.00000 0.00005 0.00005 0.34104 D65 0.64781 0.00000 0.00000 -0.00002 -0.00002 0.64779 D66 -1.28012 0.00000 0.00000 -0.00002 -0.00002 -1.28014 D67 2.44562 0.00000 0.00000 -0.00002 -0.00002 2.44560 D68 -2.16072 0.00000 0.00000 0.00002 0.00002 -2.16070 D69 -0.18720 0.00000 0.00000 0.00002 0.00002 -0.18719 D70 2.47170 0.00000 0.00000 0.00002 0.00002 2.47172 D71 -0.34199 0.00000 0.00000 0.00004 0.00004 -0.34195 D72 -0.61950 0.00000 0.00000 -0.00003 -0.00003 -0.61953 D73 -2.64928 0.00000 0.00000 -0.00002 -0.00002 -2.64931 D74 1.57399 0.00000 0.00000 -0.00002 -0.00002 1.57396 D75 0.00047 0.00000 0.00000 -0.00004 -0.00004 0.00044 D76 2.16781 0.00000 0.00000 -0.00003 -0.00003 2.16778 D77 -2.09682 0.00000 0.00000 -0.00003 -0.00003 -2.09685 D78 -2.16682 0.00000 0.00000 -0.00003 -0.00003 -2.16685 D79 0.00052 0.00000 0.00000 -0.00003 -0.00003 0.00049 D80 2.01908 0.00000 0.00000 -0.00003 -0.00003 2.01905 D81 2.09783 0.00000 0.00000 -0.00004 -0.00004 2.09779 D82 -2.01802 0.00000 0.00000 -0.00003 -0.00003 -2.01806 D83 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00050 D84 0.62010 0.00000 0.00000 -0.00003 -0.00003 0.62007 D85 -1.57342 0.00000 0.00000 -0.00003 -0.00003 -1.57345 D86 2.64984 0.00000 0.00000 -0.00002 -0.00002 2.64982 D87 -0.30126 0.00000 0.00000 -0.00003 -0.00003 -0.30129 D88 1.78342 0.00000 0.00000 -0.00001 -0.00001 1.78341 D89 -2.37587 0.00000 0.00000 -0.00002 -0.00002 -2.37589 D90 0.30136 0.00000 0.00000 0.00000 0.00000 0.30136 D91 -1.78336 0.00000 0.00000 0.00004 0.00004 -1.78332 D92 2.37594 0.00000 0.00000 0.00002 0.00002 2.37596 D93 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 D94 2.89306 0.00000 0.00000 0.00000 0.00000 2.89306 D95 -2.89290 0.00000 0.00000 -0.00001 -0.00001 -2.89291 D96 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000149 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.349147D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.301 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3011 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(2,22) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3834 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3929 -DE/DX = 0.0 ! ! R12 R(4,13) 2.3402 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R14 R(5,16) 1.3928 -DE/DX = 0.0 ! ! R15 R(6,10) 2.3398 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4205 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4205 -DE/DX = 0.0 ! ! R23 R(17,18) 1.1045 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0936 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0871 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4114 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0871 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.479 -DE/DX = 0.0 ! ! A2 A(3,1,12) 94.1933 -DE/DX = 0.0 ! ! A3 A(3,1,20) 97.3196 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.9489 -DE/DX = 0.0 ! ! A5 A(8,1,20) 119.001 -DE/DX = 0.0 ! ! A6 A(12,1,20) 120.6662 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.4818 -DE/DX = 0.0 ! ! A8 A(5,2,9) 94.1869 -DE/DX = 0.0 ! ! A9 A(5,2,22) 97.3147 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.9481 -DE/DX = 0.0 ! ! A11 A(7,2,22) 118.9997 -DE/DX = 0.0 ! ! A12 A(9,2,22) 120.672 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5858 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0499 -DE/DX = 0.0 ! ! A15 A(1,3,15) 102.2596 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.2469 -DE/DX = 0.0 ! ! A17 A(4,3,15) 116.4606 -DE/DX = 0.0 ! ! A18 A(5,3,15) 108.9528 -DE/DX = 0.0 ! ! A19 A(3,4,13) 104.0226 -DE/DX = 0.0 ! ! A20 A(2,5,3) 107.0506 -DE/DX = 0.0 ! ! A21 A(2,5,6) 88.5786 -DE/DX = 0.0 ! ! A22 A(2,5,16) 102.2675 -DE/DX = 0.0 ! ! A23 A(3,5,6) 127.2476 -DE/DX = 0.0 ! ! A24 A(3,5,16) 108.9502 -DE/DX = 0.0 ! ! A25 A(6,5,16) 116.4625 -DE/DX = 0.0 ! ! A26 A(5,6,10) 104.0084 -DE/DX = 0.0 ! ! A27 A(2,9,10) 110.1638 -DE/DX = 0.0 ! ! A28 A(2,9,11) 108.06 -DE/DX = 0.0 ! ! A29 A(2,9,12) 112.8247 -DE/DX = 0.0 ! ! A30 A(10,9,11) 105.3229 -DE/DX = 0.0 ! ! A31 A(10,9,12) 110.9632 -DE/DX = 0.0 ! ! A32 A(11,9,12) 109.1844 -DE/DX = 0.0 ! ! A33 A(6,10,9) 101.6037 -DE/DX = 0.0 ! ! A34 A(1,12,9) 112.8258 -DE/DX = 0.0 ! ! A35 A(1,12,13) 110.1656 -DE/DX = 0.0 ! ! A36 A(1,12,14) 108.0566 -DE/DX = 0.0 ! ! A37 A(9,12,13) 110.9625 -DE/DX = 0.0 ! ! A38 A(9,12,14) 109.1843 -DE/DX = 0.0 ! ! A39 A(13,12,14) 105.3243 -DE/DX = 0.0 ! ! A40 A(4,13,12) 101.5824 -DE/DX = 0.0 ! ! A41 A(3,15,17) 105.8364 -DE/DX = 0.0 ! ! A42 A(5,16,17) 105.8397 -DE/DX = 0.0 ! ! A43 A(15,17,16) 107.2932 -DE/DX = 0.0 ! ! A44 A(15,17,18) 109.8922 -DE/DX = 0.0 ! ! A45 A(15,17,19) 109.5598 -DE/DX = 0.0 ! ! A46 A(16,17,18) 109.8886 -DE/DX = 0.0 ! ! A47 A(16,17,19) 109.5619 -DE/DX = 0.0 ! ! A48 A(18,17,19) 110.5832 -DE/DX = 0.0 ! ! A49 A(1,20,21) 120.1317 -DE/DX = 0.0 ! ! A50 A(1,20,22) 118.5406 -DE/DX = 0.0 ! ! A51 A(21,20,22) 119.7624 -DE/DX = 0.0 ! ! A52 A(2,22,20) 118.5416 -DE/DX = 0.0 ! ! A53 A(2,22,23) 120.1302 -DE/DX = 0.0 ! ! A54 A(20,22,23) 119.7618 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -53.0528 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2139 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) 63.7394 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 64.1446 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.5887 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) -179.0632 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) -174.1855 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 57.0812 -DE/DX = 0.0 ! ! D9 D(20,1,3,15) -57.3933 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 69.5087 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -55.1072 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.6801 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.1778 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.562 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -67.0109 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -31.5602 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -156.1761 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 89.251 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) 99.6769 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) -66.0273 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -5.4553 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) -171.1595 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) -161.0074 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) 33.2884 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2408 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 53.0278 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) -63.7654 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.5636 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -64.1679 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) 179.039 -DE/DX = 0.0 ! ! D31 D(22,2,5,3) -57.1101 -DE/DX = 0.0 ! ! D32 D(22,2,5,6) 174.1584 -DE/DX = 0.0 ! ! D33 D(22,2,5,16) 57.3653 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 55.0745 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.6468 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -69.5402 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.5943 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.978 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.209 -DE/DX = 0.0 ! ! D40 D(22,2,9,10) 156.1348 -DE/DX = 0.0 ! ! D41 D(22,2,9,11) -89.293 -DE/DX = 0.0 ! ! D42 D(22,2,9,12) 31.5201 -DE/DX = 0.0 ! ! D43 D(5,2,22,20) 66.0211 -DE/DX = 0.0 ! ! D44 D(5,2,22,23) -99.6776 -DE/DX = 0.0 ! ! D45 D(7,2,22,20) 171.1533 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) 5.4545 -DE/DX = 0.0 ! ! D47 D(9,2,22,20) -33.2853 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) 161.016 -DE/DX = 0.0 ! ! D49 D(1,3,4,13) -37.0888 -DE/DX = 0.0 ! ! D50 D(5,3,4,13) 73.3784 -DE/DX = 0.0 ! ! D51 D(15,3,4,13) -140.0902 -DE/DX = 0.0 ! ! D52 D(1,3,5,2) 0.0166 -DE/DX = 0.0 ! ! D53 D(1,3,5,6) 101.5888 -DE/DX = 0.0 ! ! D54 D(1,3,5,16) -109.8777 -DE/DX = 0.0 ! ! D55 D(4,3,5,2) -101.5643 -DE/DX = 0.0 ! ! D56 D(4,3,5,6) 0.0079 -DE/DX = 0.0 ! ! D57 D(4,3,5,16) 148.5415 -DE/DX = 0.0 ! ! D58 D(15,3,5,2) 109.9027 -DE/DX = 0.0 ! ! D59 D(15,3,5,6) -148.5251 -DE/DX = 0.0 ! ! D60 D(15,3,5,16) 0.0084 -DE/DX = 0.0 ! ! D61 D(1,3,15,17) 123.783 -DE/DX = 0.0 ! ! D62 D(4,3,15,17) -141.6318 -DE/DX = 0.0 ! ! D63 D(5,3,15,17) 10.7123 -DE/DX = 0.0 ! ! D64 D(3,4,13,12) 19.537 -DE/DX = 0.0 ! ! D65 D(2,5,6,10) 37.117 -DE/DX = 0.0 ! ! D66 D(3,5,6,10) -73.3456 -DE/DX = 0.0 ! ! D67 D(16,5,6,10) 140.1237 -DE/DX = 0.0 ! ! D68 D(2,5,16,17) -123.8002 -DE/DX = 0.0 ! ! D69 D(3,5,16,17) -10.726 -DE/DX = 0.0 ! ! D70 D(6,5,16,17) 141.6182 -DE/DX = 0.0 ! ! D71 D(5,6,10,9) -19.5947 -DE/DX = 0.0 ! ! D72 D(2,9,10,6) -35.4946 -DE/DX = 0.0 ! ! D73 D(11,9,10,6) -151.7928 -DE/DX = 0.0 ! ! D74 D(12,9,10,6) 90.1827 -DE/DX = 0.0 ! ! D75 D(2,9,12,1) 0.027 -DE/DX = 0.0 ! ! D76 D(2,9,12,13) 124.2062 -DE/DX = 0.0 ! ! D77 D(2,9,12,14) -120.1389 -DE/DX = 0.0 ! ! D78 D(10,9,12,1) -124.1496 -DE/DX = 0.0 ! ! D79 D(10,9,12,13) 0.0296 -DE/DX = 0.0 ! ! D80 D(10,9,12,14) 115.6845 -DE/DX = 0.0 ! ! D81 D(11,9,12,1) 120.1966 -DE/DX = 0.0 ! ! D82 D(11,9,12,13) -115.6242 -DE/DX = 0.0 ! ! D83 D(11,9,12,14) 0.0308 -DE/DX = 0.0 ! ! D84 D(1,12,13,4) 35.5292 -DE/DX = 0.0 ! ! D85 D(9,12,13,4) -90.1503 -DE/DX = 0.0 ! ! D86 D(14,12,13,4) 151.8249 -DE/DX = 0.0 ! ! D87 D(3,15,17,16) -17.2608 -DE/DX = 0.0 ! ! D88 D(3,15,17,18) 102.1823 -DE/DX = 0.0 ! ! D89 D(3,15,17,19) -136.1271 -DE/DX = 0.0 ! ! D90 D(5,16,17,15) 17.2664 -DE/DX = 0.0 ! ! D91 D(5,16,17,18) -102.179 -DE/DX = 0.0 ! ! D92 D(5,16,17,19) 136.1314 -DE/DX = 0.0 ! ! D93 D(1,20,22,2) 0.0072 -DE/DX = 0.0 ! ! D94 D(1,20,22,23) 165.7599 -DE/DX = 0.0 ! ! D95 D(21,20,22,2) -165.7511 -DE/DX = 0.0 ! ! D96 D(21,20,22,23) 0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102659 -1.366355 0.287229 2 6 0 1.103005 1.366425 0.286693 3 6 0 -0.755792 -0.691695 -0.889947 4 1 0 -0.450522 -1.346216 -1.694835 5 6 0 -0.755798 0.691706 -0.889951 6 1 0 -0.450648 1.346235 -1.694878 7 1 0 0.964300 2.445381 0.237915 8 1 0 0.963679 -2.445291 0.238824 9 6 0 2.082709 0.778558 -0.707638 10 1 0 1.882517 1.171126 -1.713684 11 1 0 3.087803 1.139747 -0.449723 12 6 0 2.082776 -0.779105 -0.707066 13 1 0 1.883137 -1.172413 -1.712926 14 1 0 3.087764 -1.140016 -0.448346 15 8 0 -1.797232 -1.144088 -0.083196 16 8 0 -1.797112 1.144024 -0.083059 17 6 0 -2.587429 0.000012 0.207593 18 1 0 -3.494678 0.000143 -0.422392 19 1 0 -2.855551 -0.000055 1.267784 20 6 0 0.813497 -0.705422 1.466892 21 1 0 0.370094 -1.244818 2.300070 22 6 0 0.813753 0.706012 1.466630 23 1 0 0.370567 1.245867 2.299625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732780 0.000000 3 C 2.301032 3.012551 0.000000 4 H 2.518205 3.701124 1.081403 0.000000 5 C 3.012512 2.301062 1.383401 2.212274 0.000000 6 H 3.701305 2.518108 2.212281 2.692451 1.081403 7 H 3.814565 1.088928 3.751271 4.484802 2.702997 8 H 1.088927 3.814562 2.702925 2.635710 3.751198 9 C 2.559475 1.514629 3.201870 3.450577 2.845682 10 H 3.324250 2.155757 3.333065 3.432264 2.805189 11 H 3.280921 2.129111 4.280327 4.500007 3.894587 12 C 1.514633 2.559454 2.845796 2.777571 3.202223 13 H 2.155778 3.324572 2.805767 2.340192 3.334097 14 H 2.129071 3.280518 3.894731 3.757089 4.280559 15 O 2.931891 3.853682 1.392876 2.109944 2.259553 16 O 3.853283 2.932040 2.259487 3.257671 1.392839 17 C 3.935740 3.936070 2.244537 3.161951 2.244530 18 H 4.848339 4.848527 2.863345 3.563521 2.863273 19 H 4.300662 4.301159 3.089200 4.046409 3.089226 20 C 1.382770 2.401923 2.831527 3.464806 3.157430 21 H 2.145449 3.377786 3.427794 4.079578 3.897947 22 C 2.401907 1.382774 3.157612 3.975537 2.831461 23 H 3.377780 2.145436 3.898230 4.832059 3.427709 6 7 8 9 10 6 H 0.000000 7 H 2.635505 0.000000 8 H 4.484997 4.890672 0.000000 9 C 2.777552 2.218830 3.541359 0.000000 10 H 2.339803 2.505112 4.211297 1.098324 0.000000 11 H 3.756818 2.585883 4.223565 1.098723 1.746796 12 C 3.451243 3.541368 2.218842 1.557663 2.203811 13 H 3.433725 4.211707 2.504985 2.203797 2.343539 14 H 4.500627 4.223165 2.586055 2.181351 2.897426 15 O 3.257686 4.540205 3.069113 4.374979 4.643195 16 O 2.109932 3.069520 4.539687 3.946730 4.024841 17 C 3.161890 4.312253 4.311711 4.822237 5.004321 18 H 3.563328 5.128126 5.127797 5.638665 5.652686 19 H 4.046408 4.651027 4.650210 5.375402 5.719275 20 C 3.975443 3.385363 2.134912 2.922615 3.844516 21 H 4.831851 4.268856 2.458091 4.009165 4.922848 22 C 3.464640 2.134903 3.385365 2.518522 3.387179 23 H 4.079280 2.458048 4.268879 3.491910 4.289316 11 12 13 14 15 11 H 0.000000 12 C 2.181352 0.000000 13 H 2.897065 1.098317 0.000000 14 H 2.279763 1.098724 1.746808 0.000000 15 O 5.404980 3.946757 4.025163 4.898626 0.000000 16 O 4.898659 4.375082 4.643983 5.404839 2.288112 17 C 5.825746 4.822286 5.004891 5.825610 1.420540 18 H 6.680457 5.638817 5.653429 6.680507 2.075004 19 H 6.290663 5.375316 5.719635 6.290279 2.062522 20 C 3.500076 2.518450 3.387249 3.004879 3.067753 21 H 4.542406 3.491853 4.289368 3.866588 3.222950 22 C 3.005302 2.922490 3.844690 3.499440 3.555569 23 H 3.866982 4.009035 4.923059 4.541689 4.011119 16 17 18 19 20 16 O 0.000000 17 C 1.420508 0.000000 18 H 2.074932 1.104528 0.000000 19 H 2.062519 1.093570 1.806980 0.000000 20 C 3.555007 3.694559 4.756846 3.741537 0.000000 21 H 4.010318 3.830797 4.888577 3.608301 1.087079 22 C 3.067573 3.694814 4.757019 3.741906 1.411434 23 H 3.222792 3.831252 4.888898 3.608996 2.167293 21 22 23 21 H 0.000000 22 C 2.167301 0.000000 23 H 2.490685 1.087078 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.102659 -1.366355 0.287229 2 6 0 1.103005 1.366425 0.286693 3 6 0 -0.755792 -0.691695 -0.889947 4 1 0 -0.450522 -1.346216 -1.694835 5 6 0 -0.755798 0.691706 -0.889951 6 1 0 -0.450648 1.346235 -1.694878 7 1 0 0.964300 2.445381 0.237915 8 1 0 0.963679 -2.445291 0.238824 9 6 0 2.082709 0.778558 -0.707638 10 1 0 1.882517 1.171126 -1.713684 11 1 0 3.087803 1.139747 -0.449723 12 6 0 2.082776 -0.779105 -0.707066 13 1 0 1.883137 -1.172413 -1.712926 14 1 0 3.087764 -1.140016 -0.448346 15 8 0 -1.797232 -1.144088 -0.083196 16 8 0 -1.797112 1.144024 -0.083059 17 6 0 -2.587429 0.000012 0.207593 18 1 0 -3.494678 0.000143 -0.422392 19 1 0 -2.855551 -0.000055 1.267784 20 6 0 0.813497 -0.705422 1.466892 21 1 0 0.370094 -1.244818 2.300070 22 6 0 0.813753 0.706012 1.466630 23 1 0 0.370567 1.245867 2.299625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534039 0.9990691 0.9274461 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d)|C9H12O2|NS2214|21- Mar-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,1.102659,-1.366 355,0.287229|C,1.103005,1.366425,0.286693|C,-0.755792,-0.691695,-0.889 947|H,-0.450522,-1.346216,-1.694835|C,-0.755798,0.691706,-0.889951|H,- 0.450648,1.346235,-1.694878|H,0.9643,2.445381,0.237915|H,0.963679,-2.4 45291,0.238824|C,2.082709,0.778558,-0.707638|H,1.882517,1.171126,-1.71 3684|H,3.087803,1.139747,-0.449723|C,2.082776,-0.779105,-0.707066|H,1. 883137,-1.172413,-1.712926|H,3.087764,-1.140016,-0.448346|O,-1.797232, -1.144088,-0.083196|O,-1.797112,1.144024,-0.083059|C,-2.587429,0.00001 2,0.207593|H,-3.494678,0.000143,-0.422392|H,-2.855551,-0.000055,1.2677 84|C,0.813497,-0.705422,1.466892|H,0.370094,-1.244818,2.30007|C,0.8137 53,0.706012,1.46663|H,0.370567,1.245867,2.299625||Version=EM64W-G09Rev D.01|State=1-A|HF=-500.4905865|RMSD=3.993e-009|RMSF=3.509e-006|Dipole= 0.0502424,0.0000553,-0.4264505|Quadrupole=0.3298411,-1.7111488,1.38130 77,-0.0006,-2.0999716,-0.000279|PG=C01 [X(C9H12O2)]||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 15:28:48 2017. 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=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=1,28=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: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex2\ENDO\tsendopopns2214.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.102659,-1.366355,0.287229 C,0,1.103005,1.366425,0.286693 C,0,-0.755792,-0.691695,-0.889947 H,0,-0.450522,-1.346216,-1.694835 C,0,-0.755798,0.691706,-0.889951 H,0,-0.450648,1.346235,-1.694878 H,0,0.9643,2.445381,0.237915 H,0,0.963679,-2.445291,0.238824 C,0,2.082709,0.778558,-0.707638 H,0,1.882517,1.171126,-1.713684 H,0,3.087803,1.139747,-0.449723 C,0,2.082776,-0.779105,-0.707066 H,0,1.883137,-1.172413,-1.712926 H,0,3.087764,-1.140016,-0.448346 O,0,-1.797232,-1.144088,-0.083196 O,0,-1.797112,1.144024,-0.083059 C,0,-2.587429,0.000012,0.207593 H,0,-3.494678,0.000143,-0.422392 H,0,-2.855551,-0.000055,1.267784 C,0,0.813497,-0.705422,1.466892 H,0,0.370094,-1.244818,2.30007 C,0,0.813753,0.706012,1.46663 H,0,0.370567,1.245867,2.299625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.301 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.3011 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0814 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.3834 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3929 calculate D2E/DX2 analytically ! ! R12 R(4,13) 2.3402 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.3928 calculate D2E/DX2 analytically ! ! R15 R(6,10) 2.3398 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R17 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R18 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0983 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.1045 calculate D2E/DX2 analytically ! ! R24 R(17,19) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.0871 calculate D2E/DX2 analytically ! ! R26 R(20,22) 1.4114 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(3,1,8) 99.479 calculate D2E/DX2 analytically ! ! A2 A(3,1,12) 94.1933 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 97.3196 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 115.9489 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 119.001 calculate D2E/DX2 analytically ! ! A6 A(12,1,20) 120.6662 calculate D2E/DX2 analytically ! ! A7 A(5,2,7) 99.4818 calculate D2E/DX2 analytically ! ! A8 A(5,2,9) 94.1869 calculate D2E/DX2 analytically ! ! A9 A(5,2,22) 97.3147 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 115.9481 calculate D2E/DX2 analytically ! ! A11 A(7,2,22) 118.9997 calculate D2E/DX2 analytically ! ! A12 A(9,2,22) 120.672 calculate D2E/DX2 analytically ! ! A13 A(1,3,4) 88.5858 calculate D2E/DX2 analytically ! ! A14 A(1,3,5) 107.0499 calculate D2E/DX2 analytically ! ! A15 A(1,3,15) 102.2596 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 127.2469 calculate D2E/DX2 analytically ! ! A17 A(4,3,15) 116.4606 calculate D2E/DX2 analytically ! ! A18 A(5,3,15) 108.9528 calculate D2E/DX2 analytically ! ! A19 A(3,4,13) 104.0226 calculate D2E/DX2 analytically ! ! A20 A(2,5,3) 107.0506 calculate D2E/DX2 analytically ! ! A21 A(2,5,6) 88.5786 calculate D2E/DX2 analytically ! ! A22 A(2,5,16) 102.2675 calculate D2E/DX2 analytically ! ! A23 A(3,5,6) 127.2476 calculate D2E/DX2 analytically ! ! A24 A(3,5,16) 108.9502 calculate D2E/DX2 analytically ! ! A25 A(6,5,16) 116.4625 calculate D2E/DX2 analytically ! ! A26 A(5,6,10) 104.0084 calculate D2E/DX2 analytically ! ! A27 A(2,9,10) 110.1638 calculate D2E/DX2 analytically ! ! A28 A(2,9,11) 108.06 calculate D2E/DX2 analytically ! ! A29 A(2,9,12) 112.8247 calculate D2E/DX2 analytically ! ! A30 A(10,9,11) 105.3229 calculate D2E/DX2 analytically ! ! A31 A(10,9,12) 110.9632 calculate D2E/DX2 analytically ! ! A32 A(11,9,12) 109.1844 calculate D2E/DX2 analytically ! ! A33 A(6,10,9) 101.6037 calculate D2E/DX2 analytically ! ! A34 A(1,12,9) 112.8258 calculate D2E/DX2 analytically ! ! A35 A(1,12,13) 110.1656 calculate D2E/DX2 analytically ! ! A36 A(1,12,14) 108.0566 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 110.9625 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 109.1843 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 105.3243 calculate D2E/DX2 analytically ! ! A40 A(4,13,12) 101.5824 calculate D2E/DX2 analytically ! ! A41 A(3,15,17) 105.8364 calculate D2E/DX2 analytically ! ! A42 A(5,16,17) 105.8397 calculate D2E/DX2 analytically ! ! A43 A(15,17,16) 107.2932 calculate D2E/DX2 analytically ! ! A44 A(15,17,18) 109.8922 calculate D2E/DX2 analytically ! ! A45 A(15,17,19) 109.5598 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 109.8886 calculate D2E/DX2 analytically ! ! A47 A(16,17,19) 109.5619 calculate D2E/DX2 analytically ! ! A48 A(18,17,19) 110.5832 calculate D2E/DX2 analytically ! ! A49 A(1,20,21) 120.1317 calculate D2E/DX2 analytically ! ! A50 A(1,20,22) 118.5406 calculate D2E/DX2 analytically ! ! A51 A(21,20,22) 119.7624 calculate D2E/DX2 analytically ! ! A52 A(2,22,20) 118.5416 calculate D2E/DX2 analytically ! ! A53 A(2,22,23) 120.1302 calculate D2E/DX2 analytically ! ! A54 A(20,22,23) 119.7618 calculate D2E/DX2 analytically ! ! D1 D(8,1,3,4) -53.0528 calculate D2E/DX2 analytically ! ! D2 D(8,1,3,5) 178.2139 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,15) 63.7394 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,4) 64.1446 calculate D2E/DX2 analytically ! ! D5 D(12,1,3,5) -64.5887 calculate D2E/DX2 analytically ! ! D6 D(12,1,3,15) -179.0632 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,4) -174.1855 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,5) 57.0812 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,15) -57.3933 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) 69.5087 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -55.1072 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) -169.6801 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,9) 172.1778 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 47.562 calculate D2E/DX2 analytically ! ! D15 D(8,1,12,14) -67.0109 calculate D2E/DX2 analytically ! ! D16 D(20,1,12,9) -31.5602 calculate D2E/DX2 analytically ! ! D17 D(20,1,12,13) -156.1761 calculate D2E/DX2 analytically ! ! D18 D(20,1,12,14) 89.251 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) 99.6769 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,22) -66.0273 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,21) -5.4553 calculate D2E/DX2 analytically ! ! D22 D(8,1,20,22) -171.1595 calculate D2E/DX2 analytically ! ! D23 D(12,1,20,21) -161.0074 calculate D2E/DX2 analytically ! ! D24 D(12,1,20,22) 33.2884 calculate D2E/DX2 analytically ! ! D25 D(7,2,5,3) -178.2408 calculate D2E/DX2 analytically ! ! D26 D(7,2,5,6) 53.0278 calculate D2E/DX2 analytically ! ! D27 D(7,2,5,16) -63.7654 calculate D2E/DX2 analytically ! ! D28 D(9,2,5,3) 64.5636 calculate D2E/DX2 analytically ! ! D29 D(9,2,5,6) -64.1679 calculate D2E/DX2 analytically ! ! D30 D(9,2,5,16) 179.039 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,3) -57.1101 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,6) 174.1584 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,16) 57.3653 calculate D2E/DX2 analytically ! ! D34 D(5,2,9,10) 55.0745 calculate D2E/DX2 analytically ! ! D35 D(5,2,9,11) 169.6468 calculate D2E/DX2 analytically ! ! D36 D(5,2,9,12) -69.5402 calculate D2E/DX2 analytically ! ! D37 D(7,2,9,10) -47.5943 calculate D2E/DX2 analytically ! ! D38 D(7,2,9,11) 66.978 calculate D2E/DX2 analytically ! ! D39 D(7,2,9,12) -172.209 calculate D2E/DX2 analytically ! ! D40 D(22,2,9,10) 156.1348 calculate D2E/DX2 analytically ! ! D41 D(22,2,9,11) -89.293 calculate D2E/DX2 analytically ! ! D42 D(22,2,9,12) 31.5201 calculate D2E/DX2 analytically ! ! D43 D(5,2,22,20) 66.0211 calculate D2E/DX2 analytically ! ! D44 D(5,2,22,23) -99.6776 calculate D2E/DX2 analytically ! ! D45 D(7,2,22,20) 171.1533 calculate D2E/DX2 analytically ! ! D46 D(7,2,22,23) 5.4545 calculate D2E/DX2 analytically ! ! D47 D(9,2,22,20) -33.2853 calculate D2E/DX2 analytically ! ! D48 D(9,2,22,23) 161.016 calculate D2E/DX2 analytically ! ! D49 D(1,3,4,13) -37.0888 calculate D2E/DX2 analytically ! ! D50 D(5,3,4,13) 73.3784 calculate D2E/DX2 analytically ! ! D51 D(15,3,4,13) -140.0902 calculate D2E/DX2 analytically ! ! D52 D(1,3,5,2) 0.0166 calculate D2E/DX2 analytically ! ! D53 D(1,3,5,6) 101.5888 calculate D2E/DX2 analytically ! ! D54 D(1,3,5,16) -109.8777 calculate D2E/DX2 analytically ! ! D55 D(4,3,5,2) -101.5643 calculate D2E/DX2 analytically ! ! D56 D(4,3,5,6) 0.0079 calculate D2E/DX2 analytically ! ! D57 D(4,3,5,16) 148.5415 calculate D2E/DX2 analytically ! ! D58 D(15,3,5,2) 109.9027 calculate D2E/DX2 analytically ! ! D59 D(15,3,5,6) -148.5251 calculate D2E/DX2 analytically ! ! D60 D(15,3,5,16) 0.0084 calculate D2E/DX2 analytically ! ! D61 D(1,3,15,17) 123.783 calculate D2E/DX2 analytically ! ! D62 D(4,3,15,17) -141.6318 calculate D2E/DX2 analytically ! ! D63 D(5,3,15,17) 10.7123 calculate D2E/DX2 analytically ! ! D64 D(3,4,13,12) 19.537 calculate D2E/DX2 analytically ! ! D65 D(2,5,6,10) 37.117 calculate D2E/DX2 analytically ! ! D66 D(3,5,6,10) -73.3456 calculate D2E/DX2 analytically ! ! D67 D(16,5,6,10) 140.1237 calculate D2E/DX2 analytically ! ! D68 D(2,5,16,17) -123.8002 calculate D2E/DX2 analytically ! ! D69 D(3,5,16,17) -10.726 calculate D2E/DX2 analytically ! ! D70 D(6,5,16,17) 141.6182 calculate D2E/DX2 analytically ! ! D71 D(5,6,10,9) -19.5947 calculate D2E/DX2 analytically ! ! D72 D(2,9,10,6) -35.4946 calculate D2E/DX2 analytically ! ! D73 D(11,9,10,6) -151.7928 calculate D2E/DX2 analytically ! ! D74 D(12,9,10,6) 90.1827 calculate D2E/DX2 analytically ! ! D75 D(2,9,12,1) 0.027 calculate D2E/DX2 analytically ! ! D76 D(2,9,12,13) 124.2062 calculate D2E/DX2 analytically ! ! D77 D(2,9,12,14) -120.1389 calculate D2E/DX2 analytically ! ! D78 D(10,9,12,1) -124.1496 calculate D2E/DX2 analytically ! ! D79 D(10,9,12,13) 0.0296 calculate D2E/DX2 analytically ! ! D80 D(10,9,12,14) 115.6845 calculate D2E/DX2 analytically ! ! D81 D(11,9,12,1) 120.1966 calculate D2E/DX2 analytically ! ! D82 D(11,9,12,13) -115.6242 calculate D2E/DX2 analytically ! ! D83 D(11,9,12,14) 0.0308 calculate D2E/DX2 analytically ! ! D84 D(1,12,13,4) 35.5292 calculate D2E/DX2 analytically ! ! D85 D(9,12,13,4) -90.1503 calculate D2E/DX2 analytically ! ! D86 D(14,12,13,4) 151.8249 calculate D2E/DX2 analytically ! ! D87 D(3,15,17,16) -17.2608 calculate D2E/DX2 analytically ! ! D88 D(3,15,17,18) 102.1823 calculate D2E/DX2 analytically ! ! D89 D(3,15,17,19) -136.1271 calculate D2E/DX2 analytically ! ! D90 D(5,16,17,15) 17.2664 calculate D2E/DX2 analytically ! ! D91 D(5,16,17,18) -102.179 calculate D2E/DX2 analytically ! ! D92 D(5,16,17,19) 136.1314 calculate D2E/DX2 analytically ! ! D93 D(1,20,22,2) 0.0072 calculate D2E/DX2 analytically ! ! D94 D(1,20,22,23) 165.7599 calculate D2E/DX2 analytically ! ! D95 D(21,20,22,2) -165.7511 calculate D2E/DX2 analytically ! ! D96 D(21,20,22,23) 0.0016 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.102659 -1.366355 0.287229 2 6 0 1.103005 1.366425 0.286693 3 6 0 -0.755792 -0.691695 -0.889947 4 1 0 -0.450522 -1.346216 -1.694835 5 6 0 -0.755798 0.691706 -0.889951 6 1 0 -0.450648 1.346235 -1.694878 7 1 0 0.964300 2.445381 0.237915 8 1 0 0.963679 -2.445291 0.238824 9 6 0 2.082709 0.778558 -0.707638 10 1 0 1.882517 1.171126 -1.713684 11 1 0 3.087803 1.139747 -0.449723 12 6 0 2.082776 -0.779105 -0.707066 13 1 0 1.883137 -1.172413 -1.712926 14 1 0 3.087764 -1.140016 -0.448346 15 8 0 -1.797232 -1.144088 -0.083196 16 8 0 -1.797112 1.144024 -0.083059 17 6 0 -2.587429 0.000012 0.207593 18 1 0 -3.494678 0.000143 -0.422392 19 1 0 -2.855551 -0.000055 1.267784 20 6 0 0.813497 -0.705422 1.466892 21 1 0 0.370094 -1.244818 2.300070 22 6 0 0.813753 0.706012 1.466630 23 1 0 0.370567 1.245867 2.299625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732780 0.000000 3 C 2.301032 3.012551 0.000000 4 H 2.518205 3.701124 1.081403 0.000000 5 C 3.012512 2.301062 1.383401 2.212274 0.000000 6 H 3.701305 2.518108 2.212281 2.692451 1.081403 7 H 3.814565 1.088928 3.751271 4.484802 2.702997 8 H 1.088927 3.814562 2.702925 2.635710 3.751198 9 C 2.559475 1.514629 3.201870 3.450577 2.845682 10 H 3.324250 2.155757 3.333065 3.432264 2.805189 11 H 3.280921 2.129111 4.280327 4.500007 3.894587 12 C 1.514633 2.559454 2.845796 2.777571 3.202223 13 H 2.155778 3.324572 2.805767 2.340192 3.334097 14 H 2.129071 3.280518 3.894731 3.757089 4.280559 15 O 2.931891 3.853682 1.392876 2.109944 2.259553 16 O 3.853283 2.932040 2.259487 3.257671 1.392839 17 C 3.935740 3.936070 2.244537 3.161951 2.244530 18 H 4.848339 4.848527 2.863345 3.563521 2.863273 19 H 4.300662 4.301159 3.089200 4.046409 3.089226 20 C 1.382770 2.401923 2.831527 3.464806 3.157430 21 H 2.145449 3.377786 3.427794 4.079578 3.897947 22 C 2.401907 1.382774 3.157612 3.975537 2.831461 23 H 3.377780 2.145436 3.898230 4.832059 3.427709 6 7 8 9 10 6 H 0.000000 7 H 2.635505 0.000000 8 H 4.484997 4.890672 0.000000 9 C 2.777552 2.218830 3.541359 0.000000 10 H 2.339803 2.505112 4.211297 1.098324 0.000000 11 H 3.756818 2.585883 4.223565 1.098723 1.746796 12 C 3.451243 3.541368 2.218842 1.557663 2.203811 13 H 3.433725 4.211707 2.504985 2.203797 2.343539 14 H 4.500627 4.223165 2.586055 2.181351 2.897426 15 O 3.257686 4.540205 3.069113 4.374979 4.643195 16 O 2.109932 3.069520 4.539687 3.946730 4.024841 17 C 3.161890 4.312253 4.311711 4.822237 5.004321 18 H 3.563328 5.128126 5.127797 5.638665 5.652686 19 H 4.046408 4.651027 4.650210 5.375402 5.719275 20 C 3.975443 3.385363 2.134912 2.922615 3.844516 21 H 4.831851 4.268856 2.458091 4.009165 4.922848 22 C 3.464640 2.134903 3.385365 2.518522 3.387179 23 H 4.079280 2.458048 4.268879 3.491910 4.289316 11 12 13 14 15 11 H 0.000000 12 C 2.181352 0.000000 13 H 2.897065 1.098317 0.000000 14 H 2.279763 1.098724 1.746808 0.000000 15 O 5.404980 3.946757 4.025163 4.898626 0.000000 16 O 4.898659 4.375082 4.643983 5.404839 2.288112 17 C 5.825746 4.822286 5.004891 5.825610 1.420540 18 H 6.680457 5.638817 5.653429 6.680507 2.075004 19 H 6.290663 5.375316 5.719635 6.290279 2.062522 20 C 3.500076 2.518450 3.387249 3.004879 3.067753 21 H 4.542406 3.491853 4.289368 3.866588 3.222950 22 C 3.005302 2.922490 3.844690 3.499440 3.555569 23 H 3.866982 4.009035 4.923059 4.541689 4.011119 16 17 18 19 20 16 O 0.000000 17 C 1.420508 0.000000 18 H 2.074932 1.104528 0.000000 19 H 2.062519 1.093570 1.806980 0.000000 20 C 3.555007 3.694559 4.756846 3.741537 0.000000 21 H 4.010318 3.830797 4.888577 3.608301 1.087079 22 C 3.067573 3.694814 4.757019 3.741906 1.411434 23 H 3.222792 3.831252 4.888898 3.608996 2.167293 21 22 23 21 H 0.000000 22 C 2.167301 0.000000 23 H 2.490685 1.087078 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 1.102659 -1.366355 0.287229 2 6 0 1.103005 1.366425 0.286693 3 6 0 -0.755792 -0.691695 -0.889947 4 1 0 -0.450522 -1.346216 -1.694835 5 6 0 -0.755798 0.691706 -0.889951 6 1 0 -0.450648 1.346235 -1.694878 7 1 0 0.964300 2.445381 0.237915 8 1 0 0.963679 -2.445291 0.238824 9 6 0 2.082709 0.778558 -0.707638 10 1 0 1.882517 1.171126 -1.713684 11 1 0 3.087803 1.139747 -0.449723 12 6 0 2.082776 -0.779105 -0.707066 13 1 0 1.883137 -1.172413 -1.712926 14 1 0 3.087764 -1.140016 -0.448346 15 8 0 -1.797232 -1.144088 -0.083196 16 8 0 -1.797112 1.144024 -0.083059 17 6 0 -2.587429 0.000012 0.207593 18 1 0 -3.494678 0.000143 -0.422392 19 1 0 -2.855551 -0.000055 1.267784 20 6 0 0.813497 -0.705422 1.466892 21 1 0 0.370094 -1.244818 2.300070 22 6 0 0.813753 0.706012 1.466630 23 1 0 0.370567 1.245867 2.299625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534039 0.9990691 0.9274461 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.083723780092 -2.582036594533 0.542784055241 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.083723780092 -2.582036594533 0.542784055241 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.083723780092 -2.582036594533 0.542784055241 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.083723780092 -2.582036594533 0.542784055241 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084377581980 2.582169186899 0.541771162034 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.084377581980 2.582169186899 0.541771162034 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.084377581980 2.582169186899 0.541771162034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084377581980 2.582169186899 0.541771162034 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428239651998 -1.307113991204 -1.681756194965 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.428239651998 -1.307113991204 -1.681756194965 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.428239651998 -1.307113991204 -1.681756194965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428239651998 -1.307113991204 -1.681756194965 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -0.851362945029 -2.543979424583 -3.202774082611 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -0.851362945029 -2.543979424583 -3.202774082611 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 -1.428251012302 1.307135030756 -1.681763753869 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 -1.428251012302 1.307135030756 -1.681763753869 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 -1.428251012302 1.307135030756 -1.681763753869 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 -1.428251012302 1.307135030756 -1.681763753869 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.851601093235 2.544015591629 -3.202855340835 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.851601093235 2.544015591629 -3.202855340835 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 1.822263101602 4.621100534133 0.449594100724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 1.822263101602 4.621100534133 0.449594100724 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 1.821089659261 -4.620930151649 0.451311861779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 1.821089659261 -4.620930151649 0.451311861779 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 3.935749842599 1.471261569881 -1.337242113405 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 3.935749842599 1.471261569881 -1.337242113405 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 3.935749842599 1.471261569881 -1.337242113405 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 3.935749842599 1.471261569881 -1.337242113405 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 3.557441782377 2.213107575239 -3.238393530490 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 3.557441782377 2.213107575239 -3.238393530490 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 5.835102234676 2.153809878037 -0.849853397841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 5.835102234676 2.153809878037 -0.849853397841 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 3.935876478961 -1.472294907447 -1.336161190057 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 3.935876478961 -1.472294907447 -1.336161190057 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 3.935876478961 -1.472294907447 -1.336161190057 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 3.935876478961 -1.472294907447 -1.336161190057 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 3.558613449758 -2.215539316487 -3.236961118081 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 3.558613449758 -2.215539316487 -3.236961118081 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 5.835028571524 -2.154317839850 -0.847251244957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 5.835028571524 -2.154317839850 -0.847251244957 0.1612777588D+00 0.1000000000D+01 Atom O15 Shell 41 S 6 bf 107 - 107 -3.396276028654 -2.162012882160 -0.157217747533 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O15 Shell 42 SP 3 bf 108 - 111 -3.396276028654 -2.162012882160 -0.157217747533 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O15 Shell 43 SP 1 bf 112 - 115 -3.396276028654 -2.162012882160 -0.157217747533 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O15 Shell 44 D 1 bf 116 - 121 -3.396276028654 -2.162012882160 -0.157217747533 0.8000000000D+00 0.1000000000D+01 Atom O16 Shell 45 S 6 bf 122 - 122 -3.396049297817 2.161892159211 -0.156958855053 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O16 Shell 46 SP 3 bf 123 - 126 -3.396049297817 2.161892159211 -0.156958855053 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O16 Shell 47 SP 1 bf 127 - 130 -3.396049297817 2.161892159211 -0.156958855053 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O16 Shell 48 D 1 bf 131 - 136 -3.396049297817 2.161892159211 -0.156958855053 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -4.889531967832 0.000022773938 0.392293824922 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 -4.889531967832 0.000022773938 0.392293824922 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 -4.889531967832 0.000022773938 0.392293824922 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -4.889531967832 0.000022773938 0.392293824922 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -6.603984112168 0.000270313669 -0.798205292904 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -6.603984112168 0.000270313669 -0.798205292904 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -5.396209118032 -0.000103841966 2.395764463473 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 -5.396209118032 -0.000103841966 2.395764463473 0.1612777588D+00 0.1000000000D+01 Atom C20 Shell 57 S 6 bf 156 - 156 1.537286781570 -1.333054236934 2.772024054339 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C20 Shell 58 SP 3 bf 157 - 160 1.537286781570 -1.333054236934 2.772024054339 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C20 Shell 59 SP 1 bf 161 - 164 1.537286781570 -1.333054236934 2.772024054339 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 60 D 1 bf 165 - 170 1.537286781570 -1.333054236934 2.772024054339 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 61 S 3 bf 171 - 171 0.699376553627 -2.352364961142 4.346502294285 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 62 S 1 bf 172 - 172 0.699376553627 -2.352364961142 4.346502294285 0.1612777588D+00 0.1000000000D+01 Atom C22 Shell 63 S 6 bf 173 - 173 1.537770529068 1.334169477713 2.771528946092 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C22 Shell 64 SP 3 bf 174 - 177 1.537770529068 1.334169477713 2.771528946092 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C22 Shell 65 SP 1 bf 178 - 181 1.537770529068 1.334169477713 2.771528946092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 66 D 1 bf 182 - 187 1.537770529068 1.334169477713 2.771528946092 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 0.700270354575 2.354347572151 4.345661366155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 0.700270354575 2.354347572151 4.345661366155 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1468642318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ns2214\Desktop\TS_COMP\Ex2\ENDO\tsendopopns2214.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.490586537 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.77D-13 1.04D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.32D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58529 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32851 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19051 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64668 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96228 0.97337 0.98561 1.01136 Alpha virt. eigenvalues -- 1.05343 1.07611 1.12044 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14810 1.19962 1.20299 1.25152 1.28997 Alpha virt. eigenvalues -- 1.31433 1.32932 1.39992 1.41503 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56385 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67987 1.73242 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79215 1.85800 1.87090 1.89380 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96128 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01315 2.01546 2.02324 2.05924 2.07782 Alpha virt. eigenvalues -- 2.09882 2.11357 2.18124 2.18374 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27821 2.27962 2.31628 2.31861 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46407 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55042 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70151 2.75475 Alpha virt. eigenvalues -- 2.76760 2.80346 2.88868 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01189 4.12431 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 -0.00002 0.00003 -0.00009 0.00025 2 2S 0.00006 -0.00012 0.00008 -0.00040 0.00093 3 2PX 0.00001 -0.00005 -0.00004 0.00006 -0.00005 4 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 5 2PZ -0.00001 0.00003 0.00002 -0.00002 0.00005 6 3S -0.00056 0.00087 -0.00054 0.00143 -0.00418 7 3PX 0.00002 0.00015 0.00018 -0.00077 0.00116 8 3PY -0.00025 0.00034 -0.00038 0.00028 -0.00133 9 3PZ 0.00002 -0.00032 -0.00029 -0.00005 -0.00027 10 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 13 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 14 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 15 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 17 2S -0.00013 -0.00004 0.00008 -0.00040 -0.00093 18 2PX -0.00004 -0.00003 -0.00004 0.00006 0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00003 0.00002 0.00002 -0.00002 -0.00005 21 3S 0.00103 0.00014 -0.00054 0.00142 0.00418 22 3PX 0.00009 0.00011 0.00018 -0.00077 -0.00116 23 3PY -0.00042 -0.00003 0.00038 -0.00027 -0.00133 24 3PZ -0.00025 -0.00020 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 30 4YZ 0.00002 0.00002 0.00002 0.00000 0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70240 -0.70201 32 2S -0.00004 0.00029 -0.00037 0.03462 -0.03560 33 2PX 0.00014 -0.00022 -0.00006 -0.00042 0.00032 34 2PY 0.00003 -0.00015 -0.00013 -0.00028 -0.00007 35 2PZ -0.00010 0.00020 0.00003 0.00052 -0.00061 36 3S 0.00094 -0.00187 0.00100 -0.00728 0.01890 37 3PX -0.00082 0.00078 -0.00084 -0.00005 0.00001 38 3PY -0.00022 0.00064 0.00051 0.00055 0.00447 39 3PZ 0.00073 -0.00074 0.00071 -0.00060 0.00249 40 4XX -0.00006 0.00008 0.00012 -0.00638 0.00611 41 4YY -0.00014 0.00005 -0.00003 -0.00643 0.00589 42 4ZZ -0.00006 0.00002 -0.00006 -0.00635 0.00607 43 4XY 0.00000 0.00008 -0.00004 0.00009 0.00004 44 4XZ 0.00004 -0.00006 -0.00017 -0.00020 0.00020 45 4YZ 0.00000 -0.00008 -0.00001 0.00008 -0.00001 46 4 H 1S 0.00003 0.00011 0.00006 -0.00027 0.00008 47 2S 0.00009 0.00004 0.00031 0.00163 -0.00089 48 5 C 1S 0.00001 0.00000 -0.00012 0.70167 0.70274 49 2S 0.00025 0.00016 -0.00037 0.03458 0.03564 50 2PX -0.00025 -0.00004 -0.00006 -0.00042 -0.00032 51 2PY 0.00013 0.00008 0.00013 0.00028 -0.00007 52 2PZ 0.00022 0.00005 0.00003 0.00052 0.00061 53 3S -0.00203 -0.00052 0.00100 -0.00726 -0.01891 54 3PX 0.00112 -0.00011 -0.00084 -0.00005 -0.00002 55 3PY -0.00063 -0.00025 -0.00051 -0.00056 0.00447 56 3PZ -0.00103 0.00007 0.00071 -0.00060 -0.00249 57 4XX 0.00010 0.00001 0.00012 -0.00638 -0.00611 58 4YY 0.00013 -0.00007 -0.00003 -0.00642 -0.00590 59 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 -0.00608 60 4XY -0.00006 -0.00005 0.00004 -0.00009 0.00004 61 4XZ -0.00007 -0.00001 -0.00017 -0.00020 -0.00020 62 4YZ 0.00005 0.00005 0.00001 -0.00008 -0.00001 63 6 H 1S 0.00006 0.00010 0.00006 -0.00027 -0.00008 64 2S -0.00003 0.00009 0.00031 0.00163 0.00089 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 66 2S 0.00007 0.00001 -0.00012 -0.00011 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0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60644 34 2PY 0.75457 35 2PZ 0.64391 36 3S 0.48907 37 3PX 0.27371 38 3PY 0.17607 39 3PZ 0.24782 40 4XX -0.00673 41 4YY 0.00492 42 4ZZ -0.00147 43 4XY 0.01211 44 4XZ 0.01183 45 4YZ 0.01347 46 4 H 1S 0.52886 47 2S 0.31107 48 5 C 1S 1.99220 49 2S 0.70368 50 2PX 0.60644 51 2PY 0.75457 52 2PZ 0.64392 53 3S 0.48906 54 3PX 0.27374 55 3PY 0.17607 56 3PZ 0.24778 57 4XX -0.00674 58 4YY 0.00492 59 4ZZ -0.00147 60 4XY 0.01211 61 4XZ 0.01183 62 4YZ 0.01347 63 6 H 1S 0.52886 64 2S 0.31107 65 7 H 1S 0.53316 66 2S 0.34212 67 8 H 1S 0.53316 68 2S 0.34211 69 9 C 1S 1.99218 70 2S 0.68146 71 2PX 0.70887 72 2PY 0.68425 73 2PZ 0.71024 74 3S 0.58576 75 3PX 0.31162 76 3PY 0.27241 77 3PZ 0.30476 78 4XX 0.00442 79 4YY -0.00230 80 4ZZ 0.00462 81 4XY 0.00714 82 4XZ 0.00535 83 4YZ 0.00751 84 10 H 1S 0.53342 85 2S 0.33924 86 11 H 1S 0.52925 87 2S 0.32172 88 12 C 1S 1.99218 89 2S 0.68146 90 2PX 0.70886 91 2PY 0.68425 92 2PZ 0.71025 93 3S 0.58577 94 3PX 0.31162 95 3PY 0.27243 96 3PZ 0.30474 97 4XX 0.00442 98 4YY -0.00230 99 4ZZ 0.00462 100 4XY 0.00713 101 4XZ 0.00536 102 4YZ 0.00752 103 13 H 1S 0.53342 104 2S 0.33923 105 14 H 1S 0.52925 106 2S 0.32172 107 15 O 1S 1.99235 108 2S 0.89849 109 2PX 0.90462 110 2PY 0.96622 111 2PZ 1.04403 112 3S 1.01132 113 3PX 0.48634 114 3PY 0.56109 115 3PZ 0.60067 116 4XX 0.00298 117 4YY -0.00141 118 4ZZ -0.00756 119 4XY 0.00877 120 4XZ 0.00462 121 4YZ 0.00584 122 16 O 1S 1.99235 123 2S 0.89848 124 2PX 0.90464 125 2PY 0.96625 126 2PZ 1.04400 127 3S 1.01129 128 3PX 0.48634 129 3PY 0.56110 130 3PZ 0.60063 131 4XX 0.00299 132 4YY -0.00142 133 4ZZ -0.00756 134 4XY 0.00877 135 4XZ 0.00462 136 4YZ 0.00584 137 17 C 1S 1.99194 138 2S 0.71161 139 2PX 0.67633 140 2PY 0.53364 141 2PZ 0.77481 142 3S 0.44897 143 3PX 0.18881 144 3PY 0.10122 145 3PZ 0.28844 146 4XX 0.00762 147 4YY 0.00402 148 4ZZ 0.01051 149 4XY 0.02513 150 4XZ 0.01632 151 4YZ 0.01271 152 18 H 1S 0.54065 153 2S 0.33333 154 19 H 1S 0.54105 155 2S 0.30638 156 20 C 1S 1.99196 157 2S 0.70787 158 2PX 0.60697 159 2PY 0.74878 160 2PZ 0.72128 161 3S 0.49776 162 3PX 0.40281 163 3PY 0.20001 164 3PZ 0.21534 165 4XX -0.01974 166 4YY 0.00166 167 4ZZ 0.00313 168 4XY 0.00646 169 4XZ 0.00532 170 4YZ 0.01200 171 21 H 1S 0.53326 172 2S 0.34345 173 22 C 1S 1.99196 174 2S 0.70788 175 2PX 0.60696 176 2PY 0.74878 177 2PZ 0.72129 178 3S 0.49775 179 3PX 0.40282 180 3PY 0.20003 181 3PZ 0.21532 182 4XX -0.01975 183 4YY 0.00166 184 4ZZ 0.00312 185 4XY 0.00646 186 4XZ 0.00532 187 4YZ 0.01200 188 23 H 1S 0.53326 189 2S 0.34344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996755 -0.023077 0.108675 -0.025381 -0.005096 0.001566 2 C -0.023077 4.996731 -0.005101 0.001566 0.108682 -0.025387 3 C 0.108675 -0.005101 4.925817 0.363412 0.511389 -0.045552 4 H -0.025381 0.001566 0.363412 0.566946 -0.045548 -0.000242 5 C -0.005096 0.108682 0.511389 -0.045548 4.925810 0.363412 6 H 0.001566 -0.025387 -0.045552 -0.000242 0.363412 0.566946 7 H 0.000197 0.361726 0.000944 -0.000045 -0.008924 0.000007 8 H 0.361729 0.000197 -0.008926 0.000007 0.000944 -0.000045 9 C -0.035086 0.371247 -0.008676 0.000177 -0.016327 -0.002070 10 H 0.001627 -0.037716 0.000464 -0.000511 -0.005292 0.007917 11 H 0.002208 -0.034285 0.000388 0.000014 0.002106 -0.000275 12 C 0.371231 -0.035095 -0.016333 -0.002062 -0.008677 0.000178 13 H -0.037702 0.001631 -0.005285 0.007907 0.000464 -0.000510 14 H -0.034294 0.002203 0.002106 -0.000275 0.000388 0.000014 15 O -0.020448 -0.000062 0.232651 -0.034867 -0.040894 0.002094 16 O -0.000064 -0.020443 -0.040898 0.002096 0.232652 -0.034864 17 C 0.001062 0.001062 -0.062510 0.005512 -0.062516 0.005511 18 H -0.000104 -0.000104 0.005054 0.000721 0.005052 0.000721 19 H 0.000223 0.000223 0.005084 -0.000316 0.005087 -0.000316 20 C 0.567552 -0.040451 -0.014274 -0.000241 -0.027141 0.001156 21 H -0.049077 0.005862 0.000047 -0.000105 0.000247 0.000012 22 C -0.040455 0.567573 -0.027134 0.001155 -0.014278 -0.000242 23 H 0.005863 -0.049075 0.000247 0.000012 0.000046 -0.000105 7 8 9 10 11 12 1 C 0.000197 0.361729 -0.035086 0.001627 0.002208 0.371231 2 C 0.361726 0.000197 0.371247 -0.037716 -0.034285 -0.035095 3 C 0.000944 -0.008926 -0.008676 0.000464 0.000388 -0.016333 4 H -0.000045 0.000007 0.000177 -0.000511 0.000014 -0.002062 5 C -0.008924 0.000944 -0.016327 -0.005292 0.002106 -0.008677 6 H 0.000007 -0.000045 -0.002070 0.007917 -0.000275 0.000178 7 H 0.610162 -0.000003 -0.053193 -0.001209 -0.000544 0.005215 8 H -0.000003 0.610152 0.005215 -0.000165 -0.000109 -0.053190 9 C -0.053193 0.005215 5.075086 0.356904 0.368640 0.329147 10 H -0.001209 -0.000165 0.356904 0.625266 -0.043453 -0.028742 11 H -0.000544 -0.000109 0.368640 -0.043453 0.601475 -0.035153 12 C 0.005215 -0.053190 0.329147 -0.028742 -0.035153 5.075079 13 H -0.000165 -0.001214 -0.028746 -0.011487 0.004709 0.356918 14 H -0.000109 -0.000541 -0.035155 0.004713 -0.010679 0.368642 15 O -0.000014 0.000695 0.000171 -0.000004 -0.000001 0.000367 16 O 0.000694 -0.000014 0.000366 0.000142 -0.000024 0.000172 17 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 20 C 0.007059 -0.038391 -0.030122 0.000900 0.001825 -0.024796 21 H -0.000146 -0.007911 -0.000116 0.000016 -0.000002 0.005622 22 C -0.038390 0.007059 -0.024795 0.003488 -0.005802 -0.030113 23 H -0.007911 -0.000146 0.005622 -0.000185 -0.000064 -0.000116 13 14 15 16 17 18 1 C -0.037702 -0.034294 -0.020448 -0.000064 0.001062 -0.000104 2 C 0.001631 0.002203 -0.000062 -0.020443 0.001062 -0.000104 3 C -0.005285 0.002106 0.232651 -0.040898 -0.062510 0.005054 4 H 0.007907 -0.000275 -0.034867 0.002096 0.005512 0.000721 5 C 0.000464 0.000388 -0.040894 0.232652 -0.062516 0.005052 6 H -0.000510 0.000014 0.002094 -0.034864 0.005511 0.000721 7 H -0.000165 -0.000109 -0.000014 0.000694 -0.000074 0.000000 8 H -0.001214 -0.000541 0.000695 -0.000014 -0.000074 0.000000 9 C -0.028746 -0.035155 0.000171 0.000366 0.000003 0.000003 10 H -0.011487 0.004713 -0.000004 0.000142 -0.000011 0.000001 11 H 0.004709 -0.010679 -0.000001 -0.000024 0.000000 0.000000 12 C 0.356918 0.368642 0.000367 0.000172 0.000003 0.000003 13 H 0.625229 -0.043447 0.000142 -0.000004 -0.000011 0.000001 14 H -0.043447 0.601473 -0.000024 -0.000001 0.000000 0.000000 15 O 0.000142 -0.000024 8.198886 -0.046012 0.265660 -0.050466 16 O -0.000004 -0.000001 -0.046012 8.198844 0.265676 -0.050471 17 C -0.000011 0.000000 0.265660 0.265676 4.653398 0.344926 18 H 0.000001 0.000000 -0.050466 -0.050471 0.344926 0.685946 19 H -0.000001 0.000000 -0.034084 -0.034084 0.370047 -0.067650 20 C 0.003491 -0.005810 0.001623 0.002497 0.002094 0.000173 21 H -0.000185 -0.000064 0.000455 -0.000013 0.000109 0.000002 22 C 0.000899 0.001829 0.002492 0.001626 0.002093 0.000173 23 H 0.000016 -0.000002 -0.000013 0.000455 0.000109 0.000002 19 20 21 22 23 1 C 0.000223 0.567552 -0.049077 -0.040455 0.005863 2 C 0.000223 -0.040451 0.005862 0.567573 -0.049075 3 C 0.005084 -0.014274 0.000047 -0.027134 0.000247 4 H -0.000316 -0.000241 -0.000105 0.001155 0.000012 5 C 0.005087 -0.027141 0.000247 -0.014278 0.000046 6 H -0.000316 0.001156 0.000012 -0.000242 -0.000105 7 H 0.000003 0.007059 -0.000146 -0.038390 -0.007911 8 H 0.000003 -0.038391 -0.007911 0.007059 -0.000146 9 C -0.000003 -0.030122 -0.000116 -0.024795 0.005622 10 H -0.000001 0.000900 0.000016 0.003488 -0.000185 11 H 0.000000 0.001825 -0.000002 -0.005802 -0.000064 12 C -0.000003 -0.024796 0.005622 -0.030113 -0.000116 13 H -0.000001 0.003491 -0.000185 0.000899 0.000016 14 H 0.000000 -0.005810 -0.000064 0.001829 -0.000002 15 O -0.034084 0.001623 0.000455 0.002492 -0.000013 16 O -0.034084 0.002497 -0.000013 0.001626 0.000455 17 C 0.370047 0.002094 0.000109 0.002093 0.000109 18 H -0.067650 0.000173 0.000002 0.000173 0.000002 19 H 0.603087 -0.000027 0.000088 -0.000027 0.000088 20 C -0.000027 4.863773 0.366955 0.513836 -0.050071 21 H 0.000088 0.366955 0.612036 -0.050070 -0.007056 22 C -0.000027 0.513836 -0.050070 4.863715 0.366953 23 H 0.000088 -0.050071 -0.007056 0.366953 0.612036 Mulliken charges: 1 1 C -0.147906 2 C -0.147908 3 C 0.078410 4 H 0.160068 5 C 0.078414 6 H 0.160074 7 H 0.124720 8 H 0.124726 9 C -0.278292 10 H 0.127340 11 H 0.149023 12 C -0.278297 13 H 0.127349 14 H 0.149030 15 O -0.478348 16 O -0.478329 17 C 0.207929 18 H 0.126018 19 H 0.152577 20 C -0.101609 21 H 0.123297 22 C -0.101584 23 H 0.123297 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023179 2 C -0.023188 3 C 0.238478 5 C 0.238488 9 C -0.001929 12 C -0.001917 15 O -0.478348 16 O -0.478329 17 C 0.486523 20 C 0.021688 22 C 0.021713 APT charges: 1 1 C 0.096373 2 C 0.096352 3 C 0.311554 4 H 0.010292 5 C 0.311548 6 H 0.010275 7 H -0.023356 8 H -0.023341 9 C 0.094289 10 H -0.045919 11 H -0.051913 12 C 0.094285 13 H -0.045908 14 H -0.051922 15 O -0.647119 16 O -0.647145 17 C 0.812933 18 H -0.128393 19 H -0.052750 20 C -0.068084 21 H 0.007984 22 C -0.068022 23 H 0.007987 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073033 2 C 0.072996 3 C 0.321845 5 C 0.321823 9 C -0.003543 12 C -0.003545 15 O -0.647119 16 O -0.647145 17 C 0.631790 20 C -0.060100 22 C -0.060035 Electronic spatial extent (au): = 1485.1519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0001 Z= -1.0839 Tot= 1.0914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5579 YY= -66.3032 ZZ= -62.1437 XY= -0.0008 XZ= -2.8245 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4436 YY= -2.3016 ZZ= 1.8579 XY= -0.0008 XZ= -2.8245 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7682 YYY= 0.0011 ZZZ= -0.9045 XYY= 4.0792 XXY= 0.0016 XXZ= 0.4502 XZZ= -11.0206 YZZ= 0.0004 YYZ= -2.8065 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8786 YYYY= -453.5204 ZZZZ= -374.8254 XXXY= -0.0054 XXXZ= -18.8569 YYYX= 0.0011 YYYZ= 0.0003 ZZZX= -10.3955 ZZZY= 0.0043 XXYY= -281.2176 XXZZ= -255.2247 YYZZ= -134.5013 XXYZ= -0.0052 YYXZ= -1.1868 ZZXY= -0.0006 N-N= 6.491468642318D+02 E-N=-2.463401448349D+03 KE= 4.958692700760D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168153 29.026238 2 O -19.168146 29.026381 3 O -10.286021 15.888300 4 O -10.237380 15.880866 5 O -10.236772 15.892190 6 O -10.185784 15.881677 7 O -10.185614 15.887771 8 O -10.184998 15.891197 9 O -10.184982 15.885217 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290474 13 O -1.006408 2.783780 14 O -0.830583 1.393776 15 O -0.761101 1.732920 16 O -0.735993 1.473513 17 O -0.729958 1.511906 18 O -0.641462 1.871429 19 O -0.607852 1.696824 20 O -0.606735 1.505068 21 O -0.585295 1.405903 22 O -0.528811 1.344188 23 O -0.500668 1.235628 24 O -0.494693 0.988546 25 O -0.470843 1.372456 26 O -0.453095 1.129746 27 O -0.451443 1.558029 28 O -0.439880 1.455854 29 O -0.408474 1.373779 30 O -0.397517 1.222880 31 O -0.388484 1.335254 32 O -0.379533 1.737987 33 O -0.362681 1.577165 34 O -0.351211 2.030618 35 O -0.345828 1.372150 36 O -0.328508 2.080185 37 O -0.322522 1.474496 38 O -0.317248 1.376123 39 O -0.274651 1.485667 40 O -0.196482 1.364454 41 O -0.190514 1.731299 42 V -0.004621 1.485930 43 V 0.015432 1.609504 44 V 0.081001 0.915247 45 V 0.109309 1.687706 46 V 0.112677 1.183774 47 V 0.119648 0.934076 48 V 0.130579 1.027784 49 V 0.133834 1.168594 50 V 0.145661 1.769703 51 V 0.154506 1.476258 52 V 0.169647 1.340486 53 V 0.171653 1.165897 54 V 0.175190 1.480793 55 V 0.180018 1.674028 56 V 0.197235 1.280000 57 V 0.202998 1.210210 58 V 0.212504 2.247397 59 V 0.242897 1.377350 60 V 0.243186 1.426361 61 V 0.247894 1.298378 62 V 0.305768 1.659867 63 V 0.317429 1.461578 64 V 0.328673 1.784363 65 V 0.375843 2.420564 66 V 0.435524 1.974852 67 V 0.470780 1.836052 68 V 0.482678 1.849512 69 V 0.487318 1.723819 70 V 0.505734 1.943497 71 V 0.530407 2.089433 72 V 0.534094 2.108480 73 V 0.546822 2.682772 74 V 0.570174 2.010618 75 V 0.573648 2.105147 76 V 0.582500 1.892913 77 V 0.582920 2.333155 78 V 0.605968 2.037489 79 V 0.626447 1.941500 80 V 0.646684 2.544752 81 V 0.651716 2.585747 82 V 0.680283 2.396480 83 V 0.691772 2.207487 84 V 0.725477 2.419977 85 V 0.738149 2.502921 86 V 0.747114 2.102219 87 V 0.763057 2.595390 88 V 0.804860 2.689965 89 V 0.813033 2.493391 90 V 0.824737 2.636182 91 V 0.835675 2.550312 92 V 0.847813 2.543816 93 V 0.849115 2.717476 94 V 0.859109 2.467562 95 V 0.866605 2.758925 96 V 0.882294 2.477121 97 V 0.888054 2.763389 98 V 0.891083 2.716570 99 V 0.897249 2.421032 100 V 0.904017 2.640438 101 V 0.919501 2.645881 102 V 0.950549 2.581710 103 V 0.962276 2.723168 104 V 0.973369 2.502728 105 V 0.985606 2.701645 106 V 1.011359 2.626961 107 V 1.053435 2.444102 108 V 1.076107 2.863453 109 V 1.120443 2.670267 110 V 1.129666 2.448827 111 V 1.140317 2.491327 112 V 1.148100 2.912353 113 V 1.199618 2.731601 114 V 1.202986 2.410064 115 V 1.251517 2.443003 116 V 1.289969 2.614404 117 V 1.314332 3.088441 118 V 1.329324 2.513762 119 V 1.399920 2.550919 120 V 1.415031 2.593790 121 V 1.441399 2.613803 122 V 1.462980 2.614749 123 V 1.486730 2.665655 124 V 1.533140 2.751280 125 V 1.563847 2.815583 126 V 1.584150 2.784671 127 V 1.629001 2.826458 128 V 1.644017 2.794660 129 V 1.679865 2.875115 130 V 1.732419 2.883854 131 V 1.746846 2.873354 132 V 1.759803 3.108718 133 V 1.792153 3.008160 134 V 1.857996 3.081153 135 V 1.870899 3.167619 136 V 1.893803 3.375226 137 V 1.898639 3.266065 138 V 1.944173 3.272844 139 V 1.961283 3.454040 140 V 1.963134 3.439881 141 V 1.988868 3.731239 142 V 2.013149 3.677590 143 V 2.015457 3.676339 144 V 2.023244 3.500481 145 V 2.059245 3.569057 146 V 2.077815 3.498396 147 V 2.098816 3.469767 148 V 2.113567 3.535449 149 V 2.181244 3.674411 150 V 2.183739 3.631589 151 V 2.237838 3.551384 152 V 2.261893 3.625868 153 V 2.278206 3.580878 154 V 2.279621 3.533970 155 V 2.316282 3.724470 156 V 2.318615 3.591510 157 V 2.372396 3.754116 158 V 2.414591 3.847200 159 V 2.448601 3.809387 160 V 2.459890 3.794917 161 V 2.464066 3.874432 162 V 2.482328 3.840161 163 V 2.510889 4.035295 164 V 2.550418 3.953379 165 V 2.590782 4.382878 166 V 2.633658 4.414811 167 V 2.648744 4.252939 168 V 2.674127 4.230534 169 V 2.691907 4.389540 170 V 2.701507 4.314840 171 V 2.754751 4.306797 172 V 2.767599 4.287637 173 V 2.803455 4.638524 174 V 2.888675 4.501861 175 V 2.896739 4.660058 176 V 2.943394 4.756897 177 V 3.132756 4.935388 178 V 3.137585 4.878580 179 V 4.011892 10.923913 180 V 4.124313 10.774062 181 V 4.127732 10.127390 182 V 4.223124 10.317915 183 V 4.288355 10.231822 184 V 4.360761 10.435619 185 V 4.379907 10.329740 186 V 4.448625 10.394568 187 V 4.509002 10.502703 188 V 4.603257 10.567477 189 V 4.870960 11.529685 Total kinetic energy from orbitals= 4.958692700760D+02 Exact polarizability: 113.354 0.002 96.187 1.769 -0.001 95.221 Approx polarizability: 162.473 0.007 176.001 16.889 -0.002 166.127 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 --- -520.9242 -6.3558 -4.6869 -4.5641 -0.0008 -0.0007 Low frequencies --- 0.0007 65.8857 111.0709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1845231 6.7617426 5.4579883 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 -- -520.9242 65.8753 111.0702 Red. masses -- 7.0577 3.4204 2.2869 Frc consts -- 1.1284 0.0087 0.0166 IR Inten -- 0.5116 0.3409 1.2884 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 0.21 -0.12 0.04 0.03 -0.03 0.00 -0.01 2 6 0.28 0.09 0.21 0.12 0.04 -0.03 -0.03 0.00 -0.01 3 6 -0.28 0.10 -0.23 0.03 0.08 -0.07 0.00 0.00 -0.06 4 1 0.21 -0.16 0.19 0.08 0.19 -0.14 0.00 0.00 -0.06 5 6 -0.28 -0.10 -0.23 -0.03 0.08 0.07 0.00 0.00 -0.06 6 1 0.21 0.16 0.19 -0.08 0.19 0.14 0.00 0.00 -0.06 7 1 0.13 0.06 0.10 0.21 0.05 -0.05 -0.03 0.00 -0.02 8 1 0.13 -0.06 0.10 -0.21 0.05 0.05 -0.03 0.00 -0.02 9 6 0.00 0.00 0.01 -0.02 -0.07 -0.11 0.02 0.00 0.04 10 1 -0.11 0.01 0.03 -0.20 -0.21 -0.13 0.06 0.00 0.03 11 1 0.06 -0.02 -0.15 0.01 -0.01 -0.33 0.01 0.00 0.08 12 6 0.00 0.00 0.01 0.02 -0.07 0.11 0.02 0.00 0.04 13 1 -0.11 -0.01 0.03 0.20 -0.21 0.13 0.06 0.00 0.03 14 1 0.06 0.02 -0.15 -0.01 0.00 0.33 0.01 0.00 0.08 15 8 -0.01 0.00 0.02 0.01 -0.06 -0.17 0.00 -0.01 -0.08 16 8 -0.01 0.00 0.02 -0.01 -0.06 0.17 0.00 0.01 -0.08 17 6 -0.02 0.00 0.02 0.00 -0.11 0.00 0.13 0.00 0.24 18 1 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.13 0.00 0.62 19 1 -0.03 0.00 0.01 0.00 -0.26 0.00 0.55 0.00 0.35 20 6 0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.07 0.00 -0.02 21 1 -0.20 0.00 -0.10 -0.16 0.15 0.02 -0.11 0.00 -0.04 22 6 0.01 0.06 -0.03 0.08 0.09 -0.01 -0.07 0.00 -0.02 23 1 -0.20 0.00 -0.10 0.16 0.15 -0.02 -0.11 0.00 -0.04 4 5 6 A A A Frequencies -- 131.8495 162.6283 167.6123 Red. masses -- 4.4020 2.6032 4.6595 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0365 1.0827 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.10 0.12 -0.03 -0.02 -0.06 -0.03 0.00 -0.08 2 6 -0.24 -0.10 -0.12 0.03 -0.02 0.06 -0.03 0.00 -0.08 3 6 -0.07 0.05 -0.07 0.04 0.04 0.03 -0.03 0.00 -0.05 4 1 0.00 0.04 -0.03 0.00 0.04 0.01 -0.13 -0.02 -0.07 5 6 0.07 0.05 0.07 -0.04 0.04 -0.03 -0.03 0.00 -0.05 6 1 0.00 0.04 0.03 0.01 0.04 -0.01 -0.13 0.02 -0.07 7 1 -0.32 -0.11 -0.16 0.05 -0.02 0.13 -0.03 0.00 -0.10 8 1 0.32 -0.11 0.16 -0.05 -0.02 -0.13 -0.03 0.00 -0.10 9 6 -0.14 -0.02 -0.08 -0.11 0.01 -0.09 0.08 0.00 0.03 10 1 -0.22 -0.16 -0.11 -0.40 -0.13 -0.09 0.18 0.00 0.01 11 1 -0.20 0.18 -0.12 -0.10 0.18 -0.39 0.05 0.00 0.14 12 6 0.14 -0.02 0.08 0.11 0.01 0.09 0.08 0.00 0.03 13 1 0.22 -0.16 0.11 0.40 -0.13 0.09 0.18 0.00 0.01 14 1 0.20 0.18 0.12 0.09 0.18 0.39 0.05 0.00 0.14 15 8 -0.06 0.05 -0.10 0.09 0.05 0.12 0.14 0.02 0.20 16 8 0.06 0.05 0.10 -0.09 0.05 -0.12 0.14 -0.02 0.20 17 6 0.00 0.08 0.00 0.00 0.01 0.00 0.06 0.00 -0.01 18 1 0.00 0.17 0.00 0.00 -0.11 0.00 0.23 0.00 -0.26 19 1 0.00 0.00 0.00 0.00 0.09 0.00 -0.20 0.00 -0.08 20 6 0.08 -0.04 0.04 -0.03 -0.09 -0.03 -0.22 0.00 -0.13 21 1 0.13 -0.04 0.07 -0.09 -0.10 -0.07 -0.37 0.00 -0.21 22 6 -0.08 -0.04 -0.04 0.04 -0.09 0.03 -0.22 0.00 -0.13 23 1 -0.13 -0.04 -0.07 0.09 -0.10 0.07 -0.37 0.00 -0.21 7 8 9 A A A Frequencies -- 232.5618 264.5663 391.1406 Red. masses -- 4.1728 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 2 6 -0.07 -0.06 -0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 3 6 0.08 0.18 -0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 4 1 0.15 0.25 -0.05 -0.13 0.03 0.02 0.16 0.03 0.17 5 6 -0.08 0.18 0.03 -0.08 0.01 0.07 0.11 0.00 0.17 6 1 -0.15 0.25 0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 7 1 -0.01 -0.05 -0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 8 1 0.01 -0.05 0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 9 6 0.05 -0.12 0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 10 1 0.28 -0.05 0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 11 1 0.02 -0.21 0.29 0.18 0.01 0.29 0.05 0.02 -0.30 12 6 -0.05 -0.12 -0.06 0.24 0.00 0.07 0.01 0.01 -0.10 13 1 -0.28 -0.05 -0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 14 1 -0.02 -0.21 -0.29 0.18 -0.01 0.29 0.05 -0.02 -0.30 15 8 0.20 0.05 0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 16 8 -0.20 0.05 -0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 17 6 0.00 -0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 18 1 0.00 -0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 19 1 0.00 -0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 20 6 0.04 0.01 0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 21 1 0.08 0.02 0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 22 6 -0.05 0.01 -0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 23 1 -0.08 0.02 -0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 10 11 12 A A A Frequencies -- 527.5253 549.2862 582.5726 Red. masses -- 3.2829 5.4810 3.8356 Frc consts -- 0.5383 0.9743 0.7670 IR Inten -- 3.0237 0.0082 1.1341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.05 -0.08 -0.06 0.16 0.07 -0.03 0.04 2 6 0.09 0.02 0.05 0.08 -0.06 -0.16 -0.07 -0.03 -0.04 3 6 0.12 0.01 0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 4 1 0.05 0.05 0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 5 6 -0.12 0.01 -0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 6 1 -0.05 0.05 -0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 7 1 -0.04 0.00 -0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 8 1 0.04 0.00 0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 9 6 0.01 -0.02 -0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 10 1 -0.13 -0.05 0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 11 1 0.07 -0.03 -0.20 0.17 0.13 -0.06 -0.06 0.02 0.16 12 6 -0.01 -0.02 0.01 -0.16 0.21 0.14 0.03 0.01 0.00 13 1 0.13 -0.05 -0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 14 1 -0.07 -0.03 0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 15 8 -0.03 0.01 -0.05 0.02 0.01 0.01 -0.04 0.01 -0.09 16 8 0.03 0.01 0.05 -0.02 0.01 -0.01 0.04 0.01 0.09 17 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 18 1 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 19 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 20 6 0.23 -0.03 0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.02 21 1 0.52 -0.08 0.21 -0.04 -0.02 0.31 -0.28 0.00 -0.09 22 6 -0.23 -0.03 -0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 23 1 -0.52 -0.08 -0.21 0.04 -0.02 -0.31 0.28 0.00 0.09 13 14 15 A A A Frequencies -- 597.3789 700.9930 744.6198 Red. masses -- 5.4915 1.1696 6.5799 Frc consts -- 1.1546 0.3386 2.1495 IR Inten -- 2.4055 19.8442 1.5310 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.32 0.01 -0.01 0.04 -0.01 0.00 -0.01 0.00 2 6 0.02 -0.32 0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 3 6 -0.06 -0.02 -0.08 -0.01 0.02 0.02 0.11 0.03 -0.07 4 1 -0.20 -0.01 -0.15 0.25 -0.06 0.20 -0.01 -0.27 0.12 5 6 -0.06 0.02 -0.08 -0.01 -0.02 0.02 0.11 -0.03 -0.07 6 1 -0.20 0.01 -0.15 0.25 0.06 0.20 -0.01 0.27 0.12 7 1 0.08 -0.31 -0.01 -0.40 -0.10 -0.21 -0.17 -0.02 -0.07 8 1 0.08 0.31 -0.01 -0.40 0.10 -0.21 -0.17 0.02 -0.07 9 6 0.13 -0.05 -0.14 0.00 0.01 0.00 0.00 0.01 0.01 10 1 -0.08 0.04 -0.05 0.00 0.02 0.00 -0.06 -0.02 0.01 11 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 12 6 0.13 0.05 -0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 13 1 -0.08 -0.04 -0.05 0.00 -0.02 0.00 -0.06 0.02 0.01 14 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 15 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 0.39 0.01 16 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 -0.39 0.01 17 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.07 18 1 0.00 0.00 -0.01 0.03 0.00 -0.02 -0.38 0.00 0.27 19 1 -0.02 0.00 0.00 0.01 0.00 -0.01 -0.08 0.00 0.12 20 6 -0.08 0.03 0.22 0.05 -0.01 0.01 0.03 0.00 0.01 21 1 -0.04 -0.22 0.08 -0.37 0.04 -0.18 -0.20 0.05 -0.09 22 6 -0.08 -0.03 0.22 0.05 0.01 0.01 0.03 0.00 0.01 23 1 -0.04 0.22 0.08 -0.37 -0.04 -0.18 -0.20 -0.05 -0.09 16 17 18 A A A Frequencies -- 781.1957 817.5842 818.3731 Red. masses -- 1.1467 1.6028 1.5536 Frc consts -- 0.4123 0.6312 0.6130 IR Inten -- 15.4384 0.9646 26.6055 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 2 6 0.01 0.04 0.01 0.03 -0.06 0.02 0.01 0.00 0.01 3 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 4 1 -0.38 0.18 -0.33 -0.01 -0.02 -0.04 0.40 -0.20 0.48 5 6 0.01 0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 6 1 -0.38 -0.18 -0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 7 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 0.02 0.00 0.02 8 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 -0.02 0.00 -0.02 9 6 0.02 0.02 0.03 0.06 0.02 0.00 0.04 0.00 -0.01 10 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 11 1 0.05 0.10 -0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 12 6 0.02 -0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 13 1 -0.19 0.10 0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 14 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 15 8 0.00 -0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 16 8 0.00 0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 20 6 0.04 0.00 0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 21 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 22 6 0.04 0.00 0.02 0.07 0.04 0.08 -0.01 0.00 0.03 23 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 19 20 21 A A A Frequencies -- 837.5964 849.3859 866.8360 Red. masses -- 1.9908 1.6202 3.8481 Frc consts -- 0.8229 0.6887 1.7036 IR Inten -- 0.6364 1.7942 11.9634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.05 0.06 0.06 -0.01 0.01 -0.03 0.00 2 6 0.01 -0.07 -0.05 0.06 -0.06 -0.01 -0.01 -0.03 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.09 4 1 0.10 -0.06 0.09 -0.17 0.10 -0.15 -0.31 0.38 -0.16 5 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.09 6 1 0.10 0.06 0.09 -0.17 -0.10 -0.15 0.31 0.38 0.16 7 1 0.17 -0.06 -0.12 0.23 -0.04 0.00 -0.21 -0.06 -0.11 8 1 0.17 0.06 -0.12 0.23 0.04 0.00 0.21 -0.06 0.11 9 6 -0.02 -0.12 0.13 -0.11 -0.08 0.02 0.01 0.00 0.01 10 1 -0.34 -0.41 0.08 0.18 0.16 0.06 -0.02 0.00 0.01 11 1 -0.04 0.18 -0.22 -0.09 -0.31 0.29 0.02 0.01 -0.04 12 6 -0.02 0.12 0.13 -0.11 0.08 0.02 -0.01 0.00 -0.01 13 1 -0.34 0.41 0.08 0.18 -0.16 0.06 0.02 0.00 -0.01 14 1 -0.04 -0.18 -0.22 -0.09 0.31 0.29 -0.02 0.01 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 18 1 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 20 6 0.02 0.01 -0.06 0.04 0.01 -0.01 -0.04 0.01 -0.03 21 1 0.09 -0.02 -0.04 -0.26 -0.01 -0.19 0.14 -0.01 0.05 22 6 0.02 -0.01 -0.06 0.04 -0.01 -0.01 0.04 0.01 0.03 23 1 0.09 0.02 -0.05 -0.26 0.01 -0.19 -0.14 -0.01 -0.05 22 23 24 A A A Frequencies -- 925.8606 961.4577 961.7359 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1788 0.7973 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 -0.01 -0.10 0.00 2 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 0.02 -0.10 0.00 3 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 0.01 0.02 4 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 -0.04 0.01 0.01 5 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 0.01 -0.02 6 1 0.05 0.03 0.06 0.09 0.16 0.12 0.03 0.00 -0.01 7 1 -0.26 0.11 0.08 0.40 0.08 0.35 -0.05 -0.11 -0.11 8 1 0.26 0.11 -0.08 0.40 -0.08 0.35 0.04 -0.11 0.11 9 6 0.10 -0.04 -0.11 0.02 0.04 -0.01 0.07 0.04 -0.01 10 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 -0.09 0.06 0.03 11 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 0.08 0.07 -0.11 12 6 -0.10 -0.04 0.11 0.02 -0.03 -0.01 -0.07 0.04 0.01 13 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 0.09 0.06 -0.03 14 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 -0.08 0.07 0.11 15 8 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 17 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 18 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 19 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 20 6 0.02 -0.04 -0.05 0.06 0.02 0.01 0.12 0.04 -0.03 21 1 -0.10 -0.23 -0.24 -0.32 0.09 -0.14 -0.53 0.12 -0.32 22 6 -0.02 -0.04 0.05 0.05 -0.02 0.01 -0.12 0.04 0.03 23 1 0.10 -0.23 0.24 -0.31 -0.09 -0.13 0.54 0.12 0.32 25 26 27 A A A Frequencies -- 972.1195 1008.1357 1016.8878 Red. masses -- 3.5434 1.7772 5.8222 Frc consts -- 1.9729 1.0642 3.5472 IR Inten -- 62.0237 6.3567 2.3041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 2 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 3 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 4 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 5 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 6 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 7 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 8 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 9 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 10 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 11 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 12 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 13 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 14 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 15 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 16 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 17 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 18 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 19 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 20 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 21 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 22 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 23 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 28 29 30 A A A Frequencies -- 1024.9471 1051.8538 1072.3423 Red. masses -- 2.8537 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6114 5.3948 82.5800 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 2 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 3 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 4 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 5 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 6 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 7 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 8 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 9 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 10 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 11 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 12 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 13 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 14 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 15 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 16 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 17 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.01 18 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 19 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 20 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 21 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 22 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 23 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 31 32 33 A A A Frequencies -- 1080.2160 1111.3733 1163.9611 Red. masses -- 3.0196 1.7462 1.5057 Frc consts -- 2.0760 1.2707 1.2019 IR Inten -- 1.4122 4.7887 9.4407 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 2 6 -0.01 0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 3 6 -0.13 0.00 0.18 -0.02 0.01 0.01 -0.02 -0.03 0.01 4 1 -0.60 0.07 -0.07 0.05 0.08 -0.02 -0.07 -0.13 0.07 5 6 0.13 0.00 -0.18 -0.02 -0.01 0.01 -0.02 0.03 0.01 6 1 0.60 0.07 0.07 0.05 -0.08 -0.02 -0.07 0.13 0.07 7 1 -0.02 0.01 0.02 -0.19 -0.02 0.24 0.01 0.00 -0.05 8 1 0.02 0.01 -0.02 -0.19 0.02 0.24 0.01 0.00 -0.05 9 6 0.00 0.00 0.02 0.03 -0.11 -0.04 0.00 0.00 0.00 10 1 -0.03 -0.03 0.01 0.11 -0.18 -0.08 -0.02 0.04 0.02 11 1 0.01 0.03 -0.05 0.08 -0.24 -0.07 0.01 -0.02 -0.01 12 6 0.00 0.00 -0.02 0.03 0.11 -0.04 0.00 0.00 0.00 13 1 0.03 -0.03 -0.01 0.11 0.18 -0.08 -0.02 -0.04 0.02 14 1 -0.01 0.03 0.05 0.08 0.24 -0.07 0.01 0.02 -0.01 15 8 0.12 -0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 0.04 16 8 -0.12 -0.05 0.09 0.01 0.00 0.00 0.03 0.02 0.04 17 6 0.00 0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 -0.18 18 1 0.00 -0.28 0.00 -0.03 0.00 0.02 -0.46 0.00 0.42 19 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 -0.01 20 6 -0.01 0.00 0.01 0.01 0.10 -0.04 0.00 0.00 0.00 21 1 -0.02 0.02 0.03 -0.04 0.46 0.16 0.00 0.03 0.02 22 6 0.01 0.00 -0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 23 1 0.02 0.02 -0.03 -0.04 -0.46 0.16 0.00 -0.03 0.02 34 35 36 A A A Frequencies -- 1187.6607 1191.3284 1198.8594 Red. masses -- 1.1789 1.1627 1.9784 Frc consts -- 0.9797 0.9723 1.6753 IR Inten -- 65.2274 0.0073 235.7531 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 2 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 3 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 4 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 5 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 6 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 7 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 8 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 9 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 11 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 12 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 14 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 15 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 16 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 17 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 18 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 19 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 20 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 21 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.12 22 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 23 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 37 38 39 A A A Frequencies -- 1212.5678 1233.9217 1290.5925 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3205 4.8102 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 -0.01 2 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.02 0.00 0.01 3 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 -0.01 4 1 0.03 0.08 -0.02 -0.11 -0.06 0.01 -0.03 -0.06 0.04 5 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 0.01 6 1 -0.03 0.08 0.02 -0.11 0.06 0.01 0.03 -0.06 -0.04 7 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 -0.01 0.03 10 1 0.00 0.00 0.00 0.15 -0.22 -0.15 0.09 -0.42 -0.14 11 1 0.00 0.00 0.00 -0.25 0.43 0.28 -0.16 0.48 0.15 12 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 13 1 0.00 0.00 0.00 0.15 0.22 -0.15 -0.09 -0.42 0.14 14 1 0.00 0.00 0.00 -0.25 -0.43 0.28 0.16 0.48 -0.15 15 8 0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 16 8 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.00 -0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 21 1 0.00 -0.01 0.00 -0.02 0.17 0.09 0.01 0.02 0.01 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 23 1 0.00 -0.01 0.00 -0.02 -0.17 0.09 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1305.0130 1324.0161 1370.2908 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5262 9.8592 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 2 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 3 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 4 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 5 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 6 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 7 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 8 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 9 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 10 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 11 1 -0.02 0.07 0.03 0.13 -0.27 -0.13 0.13 -0.29 -0.13 12 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 13 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 14 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 15 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 21 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 22 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 23 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 43 44 45 A A A Frequencies -- 1405.1402 1459.6470 1461.2551 Red. masses -- 1.5823 1.3464 2.8436 Frc consts -- 1.8407 1.6901 3.5774 IR Inten -- 2.7880 5.4397 58.7596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 2 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 3 6 0.00 0.00 0.00 0.05 0.03 -0.04 0.07 0.23 -0.01 4 1 0.00 0.00 0.00 -0.10 -0.15 0.05 -0.41 -0.16 0.17 5 6 0.00 0.00 0.00 -0.05 0.03 0.04 0.07 -0.23 -0.01 6 1 0.00 0.00 0.00 0.10 -0.15 -0.05 -0.41 0.16 0.17 7 1 -0.15 -0.05 0.32 -0.01 0.00 0.01 0.18 -0.04 -0.10 8 1 0.15 -0.05 -0.32 0.01 0.00 -0.01 0.18 0.04 -0.10 9 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 10 1 0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 -0.20 -0.10 11 1 0.06 -0.18 -0.09 0.01 -0.01 -0.01 0.12 -0.24 -0.05 12 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 13 1 -0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 0.20 -0.10 14 1 -0.06 -0.18 0.09 -0.01 -0.01 0.01 0.12 0.24 -0.05 15 8 0.00 0.00 0.00 -0.04 -0.02 0.02 -0.02 -0.03 0.01 16 8 0.00 0.00 0.00 0.04 -0.02 -0.02 -0.02 0.03 0.01 17 6 0.00 0.00 0.00 0.00 0.12 0.00 0.02 0.00 -0.03 18 1 0.00 0.03 0.00 0.00 -0.69 0.00 -0.05 0.00 0.07 19 1 0.00 0.04 0.00 0.00 -0.65 0.00 -0.01 0.00 -0.03 20 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 21 1 0.06 -0.40 -0.25 0.00 -0.01 -0.01 0.01 0.12 0.08 22 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 23 1 -0.06 -0.40 0.25 0.00 -0.01 0.01 0.01 -0.12 0.08 46 47 48 A A A Frequencies -- 1483.5669 1518.1604 1539.0056 Red. masses -- 1.8470 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7043 0.8049 9.8834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 5 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 6 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 7 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 8 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 9 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 10 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 11 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 12 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 13 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 14 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 19 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 20 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 21 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 22 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 23 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 49 50 51 A A A Frequencies -- 1568.9760 1573.4740 1613.1452 Red. masses -- 2.6973 1.2339 3.8024 Frc consts -- 3.9121 1.7999 5.8299 IR Inten -- 18.6311 1.2081 1.7833 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 -0.09 0.01 -0.02 -0.02 -0.08 0.09 0.21 2 6 0.03 0.08 -0.09 0.01 0.02 -0.02 0.08 0.09 -0.21 3 6 0.00 0.13 -0.01 0.01 0.05 -0.01 0.01 0.00 0.00 4 1 -0.08 -0.05 0.13 -0.04 -0.02 0.04 -0.02 0.01 -0.02 5 6 0.00 -0.13 -0.01 0.01 -0.05 -0.01 -0.01 0.00 0.00 6 1 -0.08 0.05 0.13 -0.04 0.02 0.04 0.02 0.01 0.02 7 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 0.24 8 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 -0.24 9 6 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.03 10 1 -0.31 -0.01 0.06 -0.07 0.00 0.02 -0.21 0.00 0.07 11 1 -0.06 -0.04 0.26 -0.01 0.00 0.06 -0.03 -0.05 0.13 12 6 0.02 0.02 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 13 1 -0.31 0.01 0.06 -0.07 0.00 0.02 0.21 0.00 -0.07 14 1 -0.06 0.04 0.26 -0.01 0.00 0.06 0.03 -0.05 -0.13 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.06 0.00 -0.03 -0.08 0.00 0.03 0.00 0.00 0.00 18 1 -0.23 0.00 0.35 0.38 0.00 -0.57 0.00 0.00 0.00 19 1 -0.38 0.00 -0.12 0.66 0.00 0.19 0.00 0.00 0.00 20 6 -0.02 0.19 0.09 0.00 0.05 0.02 0.07 -0.12 -0.21 21 1 0.01 -0.17 -0.13 0.00 -0.04 -0.03 0.00 0.44 0.09 22 6 -0.02 -0.19 0.09 0.00 -0.05 0.02 -0.07 -0.12 0.22 23 1 0.01 0.17 -0.13 0.00 0.04 -0.03 0.00 0.44 -0.09 52 53 54 A A A Frequencies -- 2966.7177 3016.5074 3032.3332 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7452 IR Inten -- 203.6980 36.2192 76.4496 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 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 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.03 -0.03 0.02 10 1 0.00 0.00 -0.01 -0.09 0.13 -0.36 -0.10 0.16 -0.43 11 1 0.01 0.00 0.00 0.53 0.18 0.15 0.48 0.16 0.14 12 6 0.00 0.00 0.00 0.04 -0.03 -0.02 -0.03 0.03 0.02 13 1 0.00 0.00 -0.01 0.09 0.13 0.36 -0.10 -0.15 -0.40 14 1 0.01 0.00 0.00 -0.53 0.18 -0.15 0.50 -0.17 0.15 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 19 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 55 56 57 A A A Frequencies -- 3033.4225 3058.2880 3111.4677 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9808 6.0807 6.2504 IR Inten -- 3.7731 54.7747 40.9720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.11 0.20 -0.53 0.10 -0.19 0.49 0.00 0.00 0.00 11 1 -0.37 -0.13 -0.09 0.42 0.15 0.10 0.00 0.00 0.00 12 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.11 0.21 0.55 0.10 0.19 0.49 0.00 0.00 0.00 14 1 0.34 -0.12 0.08 0.42 -0.15 0.10 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 -0.01 0.00 0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 20 6 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 6 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 58 59 60 A A A Frequencies -- 3160.3479 3163.3257 3182.7992 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0050 2.4066 29.6873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 -0.01 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 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 -0.04 0.31 -0.02 8 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 14 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 1 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 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 21 1 -0.13 -0.16 0.24 0.09 0.11 -0.16 0.26 0.31 -0.49 22 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 23 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 -0.26 0.31 0.49 61 62 63 A A A Frequencies -- 3198.6317 3240.2373 3259.6192 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7380 6.9028 IR Inten -- 25.2851 0.3585 8.2280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 4 1 0.00 0.00 0.00 0.21 -0.43 -0.51 -0.20 0.44 0.51 5 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 6 1 0.00 0.00 0.00 -0.21 -0.43 0.52 -0.20 -0.44 0.51 7 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.895551806.422831945.92568 X 0.99964 -0.00001 -0.02684 Y 0.00001 1.00000 -0.00002 Z 0.02684 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95340 0.99907 0.92745 1 imaginary frequencies ignored. Zero-point vibrational energy 507885.7 (Joules/Mol) 121.38760 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.81 189.70 233.99 241.16 (Kelvin) 334.60 380.65 562.76 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.45 1205.11 1222.08 1247.18 1332.11 1383.32 1383.72 1398.66 1450.48 1463.07 1474.67 1513.38 1542.86 1554.19 1599.02 1674.68 1708.78 1714.05 1724.89 1744.61 1775.34 1856.87 1877.62 1904.96 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.88 2320.95 4268.44 4340.08 4362.85 4364.41 4400.19 4476.70 4547.03 4551.31 4579.33 4602.11 4661.97 4689.86 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158437 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332150 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.250 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133147D-72 -72.875668 -167.802427 Total V=0 0.126460D+17 16.101953 37.076117 Vib (Bot) 0.279977D-86 -86.552878 -199.295367 Vib (Bot) 1 0.313251D+01 0.495892 1.141834 Vib (Bot) 2 0.184356D+01 0.265658 0.611700 Vib (Bot) 3 0.154548D+01 0.189062 0.435332 Vib (Bot) 4 0.124210D+01 0.094157 0.216806 Vib (Bot) 5 0.120327D+01 0.080361 0.185039 Vib (Bot) 6 0.845954D+00 -0.072653 -0.167290 Vib (Bot) 7 0.732491D+00 -0.135198 -0.311304 Vib (Bot) 8 0.458619D+00 -0.338548 -0.779536 Vib (Bot) 9 0.303867D+00 -0.517317 -1.191166 Vib (Bot) 10 0.285898D+00 -0.543788 -1.252119 Vib (Bot) 11 0.260893D+00 -0.583537 -1.343643 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383770 Vib (V=0) 0.265915D+03 2.424743 5.583177 Vib (V=0) 1 0.367216D+01 0.564922 1.300781 Vib (V=0) 2 0.241016D+01 0.382047 0.879695 Vib (V=0) 3 0.212434D+01 0.327225 0.753463 Vib (V=0) 4 0.183896D+01 0.264573 0.609201 Vib (V=0) 5 0.180301D+01 0.255999 0.589460 Vib (V=0) 6 0.148267D+01 0.171044 0.393844 Vib (V=0) 7 0.138687D+01 0.142037 0.327051 Vib (V=0) 8 0.117848D+01 0.071321 0.164223 Vib (V=0) 9 0.108509D+01 0.035467 0.081667 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026931 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645105D+06 5.809631 13.377169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003492 -0.000001488 -0.000002696 2 6 0.000000308 0.000001458 0.000002670 3 6 -0.000003116 -0.000003868 0.000004112 4 1 -0.000002128 -0.000000359 0.000000464 5 6 0.000001223 -0.000010006 -0.000002192 6 1 0.000000306 0.000000452 0.000000915 7 1 0.000000625 -0.000000150 -0.000000800 8 1 -0.000000593 0.000000375 -0.000000362 9 6 -0.000001145 -0.000001763 -0.000000815 10 1 -0.000000582 -0.000000112 -0.000000728 11 1 0.000000076 -0.000000222 -0.000000474 12 6 -0.000001639 0.000000297 -0.000001000 13 1 -0.000001341 0.000000192 -0.000001623 14 1 0.000000524 0.000000287 -0.000001644 15 8 0.000003094 0.000016240 -0.000005120 16 8 -0.000000791 0.000011207 0.000006436 17 6 -0.000002169 -0.000009711 0.000001756 18 1 0.000000666 -0.000006347 0.000002282 19 1 -0.000000142 0.000002167 0.000002496 20 6 0.000001037 -0.000001171 -0.000000301 21 1 0.000001226 0.000000500 -0.000000473 22 6 -0.000000888 0.000001591 -0.000002892 23 1 0.000001959 0.000000431 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016240 RMS 0.000003511 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009303 RMS 0.000001739 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 --- -0.02814 0.00047 0.00207 0.00262 0.00320 Eigenvalues --- 0.00509 0.00838 0.01271 0.01404 0.01457 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08429 Eigenvalues --- 0.08962 0.09810 0.10320 0.11073 0.11541 Eigenvalues --- 0.11834 0.12363 0.13155 0.14698 0.17378 Eigenvalues --- 0.22024 0.23168 0.24435 0.26721 0.28153 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32657 Eigenvalues --- 0.32770 0.33124 0.34547 0.35130 0.35372 Eigenvalues --- 0.35380 0.35551 0.35788 0.35961 0.40532 Eigenvalues --- 0.42060 0.42957 0.43982 Eigenvalue 1 is -2.81D-02 should be greater than 0.000000 Eigenvector: R1 R5 D59 D57 D70 1 -0.54418 -0.54416 0.16000 -0.15995 -0.14214 D62 D47 D24 D42 D16 1 0.14210 -0.12527 0.12527 0.11899 -0.11898 Angle between quadratic step and forces= 83.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020209 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34832 0.00000 0.00000 0.00004 0.00004 4.34836 R2 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R3 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R4 2.61306 0.00000 0.00000 0.00000 0.00000 2.61305 R5 4.34838 0.00000 0.00000 -0.00002 -0.00002 4.34836 R6 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61306 0.00000 0.00000 -0.00001 -0.00001 2.61306 R9 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R10 2.61425 0.00000 0.00000 -0.00001 -0.00001 2.61424 R11 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 R12 4.42232 0.00000 0.00000 -0.00033 -0.00033 4.42199 R13 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R14 2.63208 0.00001 0.00000 0.00004 0.00004 2.63212 R15 4.42159 0.00000 0.00000 0.00041 0.00041 4.42199 R16 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R17 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R18 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R19 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R20 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R21 2.68443 -0.00001 0.00000 -0.00003 -0.00003 2.68440 R22 2.68437 0.00001 0.00000 0.00003 0.00003 2.68440 R23 2.08726 0.00000 0.00000 0.00000 0.00000 2.08725 R24 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R25 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R26 2.66722 0.00000 0.00000 0.00001 0.00001 2.66723 R27 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 A1 1.73624 0.00000 0.00000 0.00002 0.00002 1.73626 A2 1.64398 0.00000 0.00000 -0.00005 -0.00005 1.64393 A3 1.69855 0.00000 0.00000 -0.00006 -0.00006 1.69849 A4 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10602 0.00000 0.00000 0.00005 0.00005 2.10607 A7 1.73628 0.00000 0.00000 -0.00002 -0.00002 1.73626 A8 1.64387 0.00000 0.00000 0.00006 0.00006 1.64393 A9 1.69846 0.00000 0.00000 0.00003 0.00003 1.69849 A10 2.02368 0.00000 0.00000 0.00001 0.00001 2.02369 A11 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A12 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A13 1.54611 0.00000 0.00000 -0.00007 -0.00007 1.54604 A14 1.86837 0.00000 0.00000 0.00001 0.00001 1.86838 A15 1.78477 0.00000 0.00000 0.00006 0.00006 1.78483 A16 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A17 2.03262 0.00000 0.00000 0.00002 0.00002 2.03264 A18 1.90158 0.00000 0.00000 -0.00003 -0.00003 1.90156 A19 1.81554 0.00000 0.00000 -0.00013 -0.00013 1.81541 A20 1.86839 0.00000 0.00000 0.00000 0.00000 1.86838 A21 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A22 1.78490 0.00000 0.00000 -0.00007 -0.00007 1.78483 A23 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A24 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A25 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A26 1.81529 0.00000 0.00000 0.00012 0.00012 1.81541 A27 1.92272 0.00000 0.00000 0.00002 0.00002 1.92274 A28 1.88600 0.00000 0.00000 -0.00003 -0.00003 1.88597 A29 1.96916 0.00000 0.00000 0.00001 0.00001 1.96918 A30 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A31 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A32 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A33 1.77332 0.00000 0.00000 -0.00020 -0.00020 1.77312 A34 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A35 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A36 1.88594 0.00000 0.00000 0.00003 0.00003 1.88597 A37 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A38 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A39 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A40 1.77295 0.00000 0.00000 0.00018 0.00018 1.77312 A41 1.84719 0.00001 0.00000 0.00002 0.00002 1.84721 A42 1.84725 -0.00001 0.00000 -0.00004 -0.00004 1.84721 A43 1.87262 0.00000 0.00000 -0.00002 -0.00002 1.87260 A44 1.91798 -0.00001 0.00000 -0.00003 -0.00003 1.91795 A45 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A46 1.91792 0.00001 0.00000 0.00003 0.00003 1.91795 A47 1.91222 0.00000 0.00000 -0.00001 -0.00001 1.91220 A48 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A49 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A50 2.06892 0.00000 0.00000 0.00001 0.00001 2.06894 A51 2.09025 0.00000 0.00000 -0.00001 -0.00001 2.09024 A52 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A53 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A54 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 D1 -0.92595 0.00000 0.00000 0.00023 0.00023 -0.92572 D2 3.11042 0.00000 0.00000 0.00024 0.00024 3.11066 D3 1.11246 0.00000 0.00000 0.00024 0.00024 1.11270 D4 1.11954 0.00000 0.00000 0.00022 0.00022 1.11975 D5 -1.12728 0.00000 0.00000 0.00023 0.00023 -1.12706 D6 -3.12524 0.00000 0.00000 0.00023 0.00023 -3.12502 D7 -3.04011 0.00000 0.00000 0.00025 0.00025 -3.03986 D8 0.99625 0.00000 0.00000 0.00026 0.00026 0.99651 D9 -1.00170 0.00000 0.00000 0.00026 0.00026 -1.00145 D10 1.21316 0.00000 0.00000 0.00027 0.00027 1.21343 D11 -0.96180 0.00000 0.00000 0.00028 0.00028 -0.96153 D12 -2.96148 0.00000 0.00000 0.00028 0.00028 -2.96120 D13 3.00507 0.00000 0.00000 0.00027 0.00027 3.00534 D14 0.83011 0.00000 0.00000 0.00028 0.00028 0.83039 D15 -1.16956 0.00000 0.00000 0.00028 0.00028 -1.16928 D16 -0.55083 0.00000 0.00000 0.00036 0.00036 -0.55047 D17 -2.72579 0.00000 0.00000 0.00037 0.00037 -2.72542 D18 1.55772 0.00000 0.00000 0.00037 0.00037 1.55810 D19 1.73969 0.00000 0.00000 0.00001 0.00001 1.73970 D20 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15235 D21 -0.09521 0.00000 0.00000 0.00002 0.00002 -0.09520 D22 -2.98730 0.00000 0.00000 0.00006 0.00006 -2.98724 D23 -2.81011 0.00000 0.00000 -0.00008 -0.00008 -2.81019 D24 0.58099 0.00000 0.00000 -0.00004 -0.00004 0.58095 D25 -3.11089 0.00000 0.00000 0.00023 0.00023 -3.11066 D26 0.92551 0.00000 0.00000 0.00021 0.00021 0.92572 D27 -1.11292 0.00000 0.00000 0.00022 0.00022 -1.11270 D28 1.12685 0.00000 0.00000 0.00021 0.00021 1.12706 D29 -1.11994 0.00000 0.00000 0.00019 0.00019 -1.11975 D30 3.12482 0.00000 0.00000 0.00020 0.00020 3.12502 D31 -0.99676 0.00000 0.00000 0.00025 0.00025 -0.99651 D32 3.03964 0.00000 0.00000 0.00023 0.00023 3.03987 D33 1.00121 0.00000 0.00000 0.00023 0.00023 1.00145 D34 0.96123 0.00000 0.00000 0.00029 0.00029 0.96153 D35 2.96089 0.00000 0.00000 0.00030 0.00030 2.96120 D36 -1.21370 0.00000 0.00000 0.00028 0.00028 -1.21342 D37 -0.83068 0.00000 0.00000 0.00029 0.00029 -0.83039 D38 1.16899 0.00000 0.00000 0.00030 0.00030 1.16928 D39 -3.00561 0.00000 0.00000 0.00028 0.00028 -3.00534 D40 2.72507 0.00000 0.00000 0.00035 0.00035 2.72542 D41 -1.55846 0.00000 0.00000 0.00036 0.00036 -1.55809 D42 0.55013 0.00000 0.00000 0.00034 0.00034 0.55047 D43 1.15229 0.00000 0.00000 0.00006 0.00006 1.15235 D44 -1.73970 0.00000 0.00000 0.00001 0.00001 -1.73969 D45 2.98719 0.00000 0.00000 0.00005 0.00005 2.98724 D46 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D47 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58095 D48 2.81026 0.00000 0.00000 -0.00007 -0.00007 2.81019 D49 -0.64732 0.00000 0.00000 -0.00025 -0.00025 -0.64757 D50 1.28069 0.00000 0.00000 -0.00029 -0.00029 1.28040 D51 -2.44503 0.00000 0.00000 -0.00029 -0.00029 -2.44532 D52 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D53 1.77306 0.00000 0.00000 -0.00022 -0.00022 1.77284 D54 -1.91773 0.00000 0.00000 -0.00021 -0.00021 -1.91794 D55 -1.77263 0.00000 0.00000 -0.00021 -0.00021 -1.77284 D56 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D57 2.59254 0.00000 0.00000 -0.00013 -0.00013 2.59241 D58 1.91816 0.00000 0.00000 -0.00023 -0.00023 1.91794 D59 -2.59225 0.00000 0.00000 -0.00015 -0.00015 -2.59241 D60 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D61 2.16042 0.00000 0.00000 0.00023 0.00023 2.16065 D62 -2.47194 0.00000 0.00000 0.00019 0.00019 -2.47175 D63 0.18697 0.00000 0.00000 0.00020 0.00020 0.18717 D64 0.34099 0.00000 0.00000 0.00051 0.00051 0.34150 D65 0.64781 0.00000 0.00000 -0.00024 -0.00024 0.64757 D66 -1.28012 0.00000 0.00000 -0.00028 -0.00028 -1.28041 D67 2.44562 0.00000 0.00000 -0.00030 -0.00030 2.44532 D68 -2.16072 0.00000 0.00000 0.00007 0.00007 -2.16065 D69 -0.18720 0.00000 0.00000 0.00004 0.00004 -0.18717 D70 2.47170 0.00000 0.00000 0.00005 0.00005 2.47175 D71 -0.34199 0.00000 0.00000 0.00050 0.00050 -0.34150 D72 -0.61950 0.00000 0.00000 -0.00030 -0.00030 -0.61980 D73 -2.64928 0.00000 0.00000 -0.00028 -0.00028 -2.64956 D74 1.57399 0.00000 0.00000 -0.00028 -0.00028 1.57371 D75 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D76 2.16781 0.00000 0.00000 -0.00049 -0.00049 2.16732 D77 -2.09682 0.00000 0.00000 -0.00050 -0.00050 -2.09732 D78 -2.16682 0.00000 0.00000 -0.00050 -0.00050 -2.16732 D79 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D80 2.01908 0.00000 0.00000 -0.00053 -0.00053 2.01855 D81 2.09783 0.00000 0.00000 -0.00051 -0.00051 2.09731 D82 -2.01802 0.00000 0.00000 -0.00053 -0.00053 -2.01855 D83 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D84 0.62010 0.00000 0.00000 -0.00030 -0.00030 0.61980 D85 -1.57342 0.00000 0.00000 -0.00029 -0.00029 -1.57371 D86 2.64984 0.00000 0.00000 -0.00028 -0.00028 2.64956 D87 -0.30126 0.00000 0.00000 -0.00018 -0.00018 -0.30144 D88 1.78342 0.00000 0.00000 -0.00017 -0.00017 1.78325 D89 -2.37587 0.00000 0.00000 -0.00017 -0.00017 -2.37604 D90 0.30136 0.00000 0.00000 0.00008 0.00008 0.30144 D91 -1.78336 0.00000 0.00000 0.00011 0.00011 -1.78325 D92 2.37594 0.00000 0.00000 0.00009 0.00009 2.37604 D93 0.00013 0.00000 0.00000 -0.00012 -0.00012 0.00000 D94 2.89306 0.00000 0.00000 -0.00007 -0.00007 2.89299 D95 -2.89290 0.00000 0.00000 -0.00008 -0.00008 -2.89299 D96 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-3.589714D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.301 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,20) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,5) 2.3011 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,9) 1.5146 -DE/DX = 0.0 ! ! R8 R(2,22) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0814 -DE/DX = 0.0 ! ! R10 R(3,5) 1.3834 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3929 -DE/DX = 0.0 ! ! R12 R(4,13) 2.3402 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0814 -DE/DX = 0.0 ! ! R14 R(5,16) 1.3928 -DE/DX = 0.0 ! ! R15 R(6,10) 2.3398 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R17 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R18 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0983 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4205 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4205 -DE/DX = 0.0 ! ! R23 R(17,18) 1.1045 -DE/DX = 0.0 ! ! R24 R(17,19) 1.0936 -DE/DX = 0.0 ! ! R25 R(20,21) 1.0871 -DE/DX = 0.0 ! ! R26 R(20,22) 1.4114 -DE/DX = 0.0 ! ! R27 R(22,23) 1.0871 -DE/DX = 0.0 ! ! A1 A(3,1,8) 99.479 -DE/DX = 0.0 ! ! A2 A(3,1,12) 94.1933 -DE/DX = 0.0 ! ! A3 A(3,1,20) 97.3196 -DE/DX = 0.0 ! ! A4 A(8,1,12) 115.9489 -DE/DX = 0.0 ! ! A5 A(8,1,20) 119.001 -DE/DX = 0.0 ! ! A6 A(12,1,20) 120.6662 -DE/DX = 0.0 ! ! A7 A(5,2,7) 99.4818 -DE/DX = 0.0 ! ! A8 A(5,2,9) 94.1869 -DE/DX = 0.0 ! ! A9 A(5,2,22) 97.3147 -DE/DX = 0.0 ! ! A10 A(7,2,9) 115.9481 -DE/DX = 0.0 ! ! A11 A(7,2,22) 118.9997 -DE/DX = 0.0 ! ! A12 A(9,2,22) 120.672 -DE/DX = 0.0 ! ! A13 A(1,3,4) 88.5858 -DE/DX = 0.0 ! ! A14 A(1,3,5) 107.0499 -DE/DX = 0.0 ! ! A15 A(1,3,15) 102.2596 -DE/DX = 0.0 ! ! A16 A(4,3,5) 127.2469 -DE/DX = 0.0 ! ! A17 A(4,3,15) 116.4606 -DE/DX = 0.0 ! ! A18 A(5,3,15) 108.9528 -DE/DX = 0.0 ! ! A19 A(3,4,13) 104.0226 -DE/DX = 0.0 ! ! A20 A(2,5,3) 107.0506 -DE/DX = 0.0 ! ! A21 A(2,5,6) 88.5786 -DE/DX = 0.0 ! ! A22 A(2,5,16) 102.2675 -DE/DX = 0.0 ! ! A23 A(3,5,6) 127.2476 -DE/DX = 0.0 ! ! A24 A(3,5,16) 108.9502 -DE/DX = 0.0 ! ! A25 A(6,5,16) 116.4625 -DE/DX = 0.0 ! ! A26 A(5,6,10) 104.0084 -DE/DX = 0.0 ! ! A27 A(2,9,10) 110.1638 -DE/DX = 0.0 ! ! A28 A(2,9,11) 108.06 -DE/DX = 0.0 ! ! A29 A(2,9,12) 112.8247 -DE/DX = 0.0 ! ! A30 A(10,9,11) 105.3229 -DE/DX = 0.0 ! ! A31 A(10,9,12) 110.9632 -DE/DX = 0.0 ! ! A32 A(11,9,12) 109.1844 -DE/DX = 0.0 ! ! A33 A(6,10,9) 101.6037 -DE/DX = 0.0 ! ! A34 A(1,12,9) 112.8258 -DE/DX = 0.0 ! ! A35 A(1,12,13) 110.1656 -DE/DX = 0.0 ! ! A36 A(1,12,14) 108.0566 -DE/DX = 0.0 ! ! A37 A(9,12,13) 110.9625 -DE/DX = 0.0 ! ! A38 A(9,12,14) 109.1843 -DE/DX = 0.0 ! ! A39 A(13,12,14) 105.3243 -DE/DX = 0.0 ! ! A40 A(4,13,12) 101.5824 -DE/DX = 0.0 ! ! A41 A(3,15,17) 105.8364 -DE/DX = 0.0 ! ! A42 A(5,16,17) 105.8397 -DE/DX = 0.0 ! ! A43 A(15,17,16) 107.2932 -DE/DX = 0.0 ! ! A44 A(15,17,18) 109.8922 -DE/DX = 0.0 ! ! A45 A(15,17,19) 109.5598 -DE/DX = 0.0 ! ! A46 A(16,17,18) 109.8886 -DE/DX = 0.0 ! ! A47 A(16,17,19) 109.5619 -DE/DX = 0.0 ! ! A48 A(18,17,19) 110.5832 -DE/DX = 0.0 ! ! A49 A(1,20,21) 120.1317 -DE/DX = 0.0 ! ! A50 A(1,20,22) 118.5406 -DE/DX = 0.0 ! ! A51 A(21,20,22) 119.7624 -DE/DX = 0.0 ! ! A52 A(2,22,20) 118.5416 -DE/DX = 0.0 ! ! A53 A(2,22,23) 120.1302 -DE/DX = 0.0 ! ! A54 A(20,22,23) 119.7618 -DE/DX = 0.0 ! ! D1 D(8,1,3,4) -53.0528 -DE/DX = 0.0 ! ! D2 D(8,1,3,5) 178.2139 -DE/DX = 0.0 ! ! D3 D(8,1,3,15) 63.7394 -DE/DX = 0.0 ! ! D4 D(12,1,3,4) 64.1446 -DE/DX = 0.0 ! ! D5 D(12,1,3,5) -64.5887 -DE/DX = 0.0 ! ! D6 D(12,1,3,15) -179.0632 -DE/DX = 0.0 ! ! D7 D(20,1,3,4) -174.1855 -DE/DX = 0.0 ! ! D8 D(20,1,3,5) 57.0812 -DE/DX = 0.0 ! ! D9 D(20,1,3,15) -57.3933 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) 69.5087 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -55.1072 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) -169.6801 -DE/DX = 0.0 ! ! D13 D(8,1,12,9) 172.1778 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 47.562 -DE/DX = 0.0 ! ! D15 D(8,1,12,14) -67.0109 -DE/DX = 0.0 ! ! D16 D(20,1,12,9) -31.5602 -DE/DX = 0.0 ! ! D17 D(20,1,12,13) -156.1761 -DE/DX = 0.0 ! ! D18 D(20,1,12,14) 89.251 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) 99.6769 -DE/DX = 0.0 ! ! D20 D(3,1,20,22) -66.0273 -DE/DX = 0.0 ! ! D21 D(8,1,20,21) -5.4553 -DE/DX = 0.0 ! ! D22 D(8,1,20,22) -171.1595 -DE/DX = 0.0 ! ! D23 D(12,1,20,21) -161.0074 -DE/DX = 0.0 ! ! D24 D(12,1,20,22) 33.2884 -DE/DX = 0.0 ! ! D25 D(7,2,5,3) -178.2408 -DE/DX = 0.0 ! ! D26 D(7,2,5,6) 53.0278 -DE/DX = 0.0 ! ! D27 D(7,2,5,16) -63.7654 -DE/DX = 0.0 ! ! D28 D(9,2,5,3) 64.5636 -DE/DX = 0.0 ! ! D29 D(9,2,5,6) -64.1679 -DE/DX = 0.0 ! ! D30 D(9,2,5,16) 179.039 -DE/DX = 0.0 ! ! D31 D(22,2,5,3) -57.1101 -DE/DX = 0.0 ! ! D32 D(22,2,5,6) 174.1584 -DE/DX = 0.0 ! ! D33 D(22,2,5,16) 57.3653 -DE/DX = 0.0 ! ! D34 D(5,2,9,10) 55.0745 -DE/DX = 0.0 ! ! D35 D(5,2,9,11) 169.6468 -DE/DX = 0.0 ! ! D36 D(5,2,9,12) -69.5402 -DE/DX = 0.0 ! ! D37 D(7,2,9,10) -47.5943 -DE/DX = 0.0 ! ! D38 D(7,2,9,11) 66.978 -DE/DX = 0.0 ! ! D39 D(7,2,9,12) -172.209 -DE/DX = 0.0 ! ! D40 D(22,2,9,10) 156.1348 -DE/DX = 0.0 ! ! D41 D(22,2,9,11) -89.293 -DE/DX = 0.0 ! ! D42 D(22,2,9,12) 31.5201 -DE/DX = 0.0 ! ! D43 D(5,2,22,20) 66.0211 -DE/DX = 0.0 ! ! D44 D(5,2,22,23) -99.6776 -DE/DX = 0.0 ! ! D45 D(7,2,22,20) 171.1533 -DE/DX = 0.0 ! ! D46 D(7,2,22,23) 5.4545 -DE/DX = 0.0 ! ! D47 D(9,2,22,20) -33.2853 -DE/DX = 0.0 ! ! D48 D(9,2,22,23) 161.016 -DE/DX = 0.0 ! ! D49 D(1,3,4,13) -37.0888 -DE/DX = 0.0 ! ! D50 D(5,3,4,13) 73.3784 -DE/DX = 0.0 ! ! D51 D(15,3,4,13) -140.0902 -DE/DX = 0.0 ! ! D52 D(1,3,5,2) 0.0166 -DE/DX = 0.0 ! ! D53 D(1,3,5,6) 101.5888 -DE/DX = 0.0 ! ! D54 D(1,3,5,16) -109.8777 -DE/DX = 0.0 ! ! D55 D(4,3,5,2) -101.5643 -DE/DX = 0.0 ! ! D56 D(4,3,5,6) 0.0079 -DE/DX = 0.0 ! ! D57 D(4,3,5,16) 148.5415 -DE/DX = 0.0 ! ! D58 D(15,3,5,2) 109.9027 -DE/DX = 0.0 ! ! D59 D(15,3,5,6) -148.5251 -DE/DX = 0.0 ! ! D60 D(15,3,5,16) 0.0084 -DE/DX = 0.0 ! ! D61 D(1,3,15,17) 123.783 -DE/DX = 0.0 ! ! D62 D(4,3,15,17) -141.6318 -DE/DX = 0.0 ! ! D63 D(5,3,15,17) 10.7123 -DE/DX = 0.0 ! ! D64 D(3,4,13,12) 19.537 -DE/DX = 0.0 ! ! D65 D(2,5,6,10) 37.117 -DE/DX = 0.0 ! ! D66 D(3,5,6,10) -73.3456 -DE/DX = 0.0 ! ! D67 D(16,5,6,10) 140.1237 -DE/DX = 0.0 ! ! D68 D(2,5,16,17) -123.8002 -DE/DX = 0.0 ! ! D69 D(3,5,16,17) -10.726 -DE/DX = 0.0 ! ! D70 D(6,5,16,17) 141.6182 -DE/DX = 0.0 ! ! D71 D(5,6,10,9) -19.5947 -DE/DX = 0.0 ! ! D72 D(2,9,10,6) -35.4946 -DE/DX = 0.0 ! ! D73 D(11,9,10,6) -151.7928 -DE/DX = 0.0 ! ! D74 D(12,9,10,6) 90.1827 -DE/DX = 0.0 ! ! D75 D(2,9,12,1) 0.027 -DE/DX = 0.0 ! ! D76 D(2,9,12,13) 124.2062 -DE/DX = 0.0 ! ! D77 D(2,9,12,14) -120.1389 -DE/DX = 0.0 ! ! D78 D(10,9,12,1) -124.1496 -DE/DX = 0.0 ! ! D79 D(10,9,12,13) 0.0296 -DE/DX = 0.0 ! ! D80 D(10,9,12,14) 115.6845 -DE/DX = 0.0 ! ! D81 D(11,9,12,1) 120.1966 -DE/DX = 0.0 ! ! D82 D(11,9,12,13) -115.6242 -DE/DX = 0.0 ! ! D83 D(11,9,12,14) 0.0308 -DE/DX = 0.0 ! ! D84 D(1,12,13,4) 35.5292 -DE/DX = 0.0 ! ! D85 D(9,12,13,4) -90.1503 -DE/DX = 0.0 ! ! D86 D(14,12,13,4) 151.8249 -DE/DX = 0.0 ! ! D87 D(3,15,17,16) -17.2608 -DE/DX = 0.0 ! ! D88 D(3,15,17,18) 102.1823 -DE/DX = 0.0 ! ! D89 D(3,15,17,19) -136.1271 -DE/DX = 0.0 ! ! D90 D(5,16,17,15) 17.2664 -DE/DX = 0.0 ! ! D91 D(5,16,17,18) -102.179 -DE/DX = 0.0 ! ! D92 D(5,16,17,19) 136.1314 -DE/DX = 0.0 ! ! D93 D(1,20,22,2) 0.0072 -DE/DX = 0.0 ! ! D94 D(1,20,22,23) 165.7599 -DE/DX = 0.0 ! ! D95 D(21,20,22,2) -165.7511 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 12 minutes 52.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 21 15:41:41 2017.