Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2760. 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 27-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\ extension pm6 optimisation of product jjr115 correct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity gfprint integral=grid=ul trafine pop=full ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------ opt of product real jjr115 extension ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.79774 2.2052 -0.12296 C -2.00872 1.72005 0.16418 C 0.62586 0.25975 -0.65264 C 0.45291 1.43709 -0.04146 H -2.91819 2.32583 0.10587 H -0.16247 -0.21275 -1.26019 C 1.85499 -0.55119 -0.55658 C -2.253 0.33169 0.62928 O 2.02831 -1.68137 -0.95037 O -2.43272 -0.06891 1.75279 O 2.86041 0.15345 0.07768 O -2.28133 -0.50377 -0.46709 C -2.48209 -1.92213 -0.2166 H -1.49576 -2.3743 -0.06864 H -3.12183 -2.0808 0.65894 H -2.95757 -2.27327 -1.13828 C 4.11265 -0.55133 0.29064 H 4.81064 0.25907 0.52381 H 3.98511 -1.23823 1.13287 H 4.40399 -1.09652 -0.61419 H -0.6698 3.25236 -0.42668 H 1.24939 1.90018 0.55824 The following ModRedundant input section has been read: B 2 3 F A 2 1 4 F B 3 8 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3358 estimate D2E/DX2 ! ! R2 R(1,4) 1.47 estimate D2E/DX2 ! ! R3 R(1,21) 1.0978 estimate D2E/DX2 ! ! R4 R(2,3) 3.121 Frozen ! ! R5 R(2,5) 1.0943 estimate D2E/DX2 ! ! R6 R(2,8) 1.4844 estimate D2E/DX2 ! ! R7 R(3,4) 1.3378 estimate D2E/DX2 ! ! R8 R(3,6) 1.1017 estimate D2E/DX2 ! ! R9 R(3,7) 1.4757 estimate D2E/DX2 ! ! R10 R(3,8) 3.1522 Frozen ! ! R11 R(4,22) 1.0993 estimate D2E/DX2 ! ! R12 R(7,9) 1.2093 estimate D2E/DX2 ! ! R13 R(7,11) 1.3819 estimate D2E/DX2 ! ! R14 R(8,10) 1.2063 estimate D2E/DX2 ! ! R15 R(8,12) 1.3787 estimate D2E/DX2 ! ! R16 R(11,17) 1.4526 estimate D2E/DX2 ! ! R17 R(12,13) 1.4542 estimate D2E/DX2 ! ! R18 R(13,14) 1.0951 estimate D2E/DX2 ! ! R19 R(13,15) 1.0959 estimate D2E/DX2 ! ! R20 R(13,16) 1.0949 estimate D2E/DX2 ! ! R21 R(17,18) 1.0947 estimate D2E/DX2 ! ! R22 R(17,19) 1.0943 estimate D2E/DX2 ! ! R23 R(17,20) 1.0958 estimate D2E/DX2 ! ! A1 A(2,1,4) 124.7234 Frozen ! ! A2 A(2,1,21) 120.7686 estimate D2E/DX2 ! ! A3 A(4,1,21) 114.4957 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.7473 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.7956 estimate D2E/DX2 ! ! A6 A(5,2,8) 113.4331 estimate D2E/DX2 ! ! A7 A(4,3,6) 122.4712 estimate D2E/DX2 ! ! A8 A(4,3,7) 124.1656 estimate D2E/DX2 ! ! A9 A(6,3,7) 113.3408 estimate D2E/DX2 ! ! A10 A(1,4,3) 122.9939 estimate D2E/DX2 ! ! A11 A(1,4,22) 115.2492 estimate D2E/DX2 ! ! A12 A(3,4,22) 121.7564 estimate D2E/DX2 ! ! A13 A(3,7,9) 127.7174 estimate D2E/DX2 ! ! A14 A(3,7,11) 110.8344 estimate D2E/DX2 ! ! A15 A(9,7,11) 121.4475 estimate D2E/DX2 ! ! A16 A(2,8,10) 128.8253 estimate D2E/DX2 ! ! A17 A(2,8,12) 108.7225 estimate D2E/DX2 ! ! A18 A(10,8,12) 122.4364 estimate D2E/DX2 ! ! A19 A(7,11,17) 116.5568 estimate D2E/DX2 ! ! A20 A(8,12,13) 117.1865 estimate D2E/DX2 ! ! A21 A(12,13,14) 107.5568 estimate D2E/DX2 ! ! A22 A(12,13,15) 111.0643 estimate D2E/DX2 ! ! A23 A(12,13,16) 103.164 estimate D2E/DX2 ! ! A24 A(14,13,15) 110.9811 estimate D2E/DX2 ! ! A25 A(14,13,16) 111.8664 estimate D2E/DX2 ! ! A26 A(15,13,16) 111.8747 estimate D2E/DX2 ! ! A27 A(11,17,18) 102.8096 estimate D2E/DX2 ! ! A28 A(11,17,19) 108.4766 estimate D2E/DX2 ! ! A29 A(11,17,20) 110.4578 estimate D2E/DX2 ! ! A30 A(18,17,19) 112.0293 estimate D2E/DX2 ! ! A31 A(18,17,20) 112.0044 estimate D2E/DX2 ! ! A32 A(19,17,20) 110.7442 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 179.1095 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 1.0081 estimate D2E/DX2 ! ! D3 D(21,1,2,5) 0.4545 estimate D2E/DX2 ! ! D4 D(21,1,2,8) -177.647 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 53.0464 estimate D2E/DX2 ! ! D6 D(2,1,4,22) -127.2148 estimate D2E/DX2 ! ! D7 D(21,1,4,3) -128.2235 estimate D2E/DX2 ! ! D8 D(21,1,4,22) 51.5153 estimate D2E/DX2 ! ! D9 D(1,2,8,10) 99.5282 estimate D2E/DX2 ! ! D10 D(1,2,8,12) -81.91 estimate D2E/DX2 ! ! D11 D(5,2,8,10) -78.7315 estimate D2E/DX2 ! ! D12 D(5,2,8,12) 99.8302 estimate D2E/DX2 ! ! D13 D(6,3,4,1) 0.0119 estimate D2E/DX2 ! ! D14 D(6,3,4,22) -179.7103 estimate D2E/DX2 ! ! D15 D(7,3,4,1) -178.15 estimate D2E/DX2 ! ! D16 D(7,3,4,22) 2.1279 estimate D2E/DX2 ! ! D17 D(4,3,7,9) 170.88 estimate D2E/DX2 ! ! D18 D(4,3,7,11) -8.84 estimate D2E/DX2 ! ! D19 D(6,3,7,9) -7.431 estimate D2E/DX2 ! ! D20 D(6,3,7,11) 172.849 estimate D2E/DX2 ! ! D21 D(3,7,11,17) 177.4403 estimate D2E/DX2 ! ! D22 D(9,7,11,17) -2.3001 estimate D2E/DX2 ! ! D23 D(2,8,12,13) 178.7151 estimate D2E/DX2 ! ! D24 D(10,8,12,13) -2.6124 estimate D2E/DX2 ! ! D25 D(7,11,17,18) 164.3853 estimate D2E/DX2 ! ! D26 D(7,11,17,19) -76.8291 estimate D2E/DX2 ! ! D27 D(7,11,17,20) 44.7204 estimate D2E/DX2 ! ! D28 D(8,12,13,14) -89.0842 estimate D2E/DX2 ! ! D29 D(8,12,13,15) 32.5372 estimate D2E/DX2 ! ! D30 D(8,12,13,16) 152.5446 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 95 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.797736 2.205202 -0.122955 2 6 0 -2.008721 1.720046 0.164179 3 6 0 0.625858 0.259750 -0.652638 4 6 0 0.452910 1.437088 -0.041459 5 1 0 -2.918189 2.325827 0.105872 6 1 0 -0.162472 -0.212753 -1.260188 7 6 0 1.854985 -0.551191 -0.556580 8 6 0 -2.253001 0.331687 0.629276 9 8 0 2.028310 -1.681374 -0.950368 10 8 0 -2.432720 -0.068908 1.752788 11 8 0 2.860410 0.153451 0.077676 12 8 0 -2.281328 -0.503773 -0.467088 13 6 0 -2.482091 -1.922134 -0.216596 14 1 0 -1.495761 -2.374301 -0.068640 15 1 0 -3.121830 -2.080803 0.658943 16 1 0 -2.957570 -2.273274 -1.138281 17 6 0 4.112647 -0.551325 0.290635 18 1 0 4.810639 0.259072 0.523806 19 1 0 3.985111 -1.238233 1.132866 20 1 0 4.403985 -1.096518 -0.614191 21 1 0 -0.669798 3.252358 -0.426683 22 1 0 1.249386 1.900176 0.558242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335779 0.000000 3 C 2.468191 3.121003 0.000000 4 C 1.469951 2.486358 1.337751 0.000000 5 H 2.136173 1.094305 4.171844 3.489394 0.000000 6 H 2.746519 3.028723 1.101744 2.141488 3.988043 7 C 3.850021 4.539409 1.475672 2.486849 5.612421 8 C 2.488716 1.484429 3.152191 2.998959 2.166338 9 O 4.876128 5.395321 2.413188 3.610098 6.452996 10 O 3.370929 2.429776 3.904995 3.716747 2.946654 11 O 4.199044 5.115676 2.353271 2.730929 6.173510 12 O 3.107735 2.327699 3.011498 3.379964 2.956435 13 C 4.458780 3.692498 3.822315 4.464222 4.282445 14 H 4.632714 4.132918 3.432280 4.280741 4.913752 15 H 4.937876 3.991273 4.609078 5.064078 4.445868 16 H 5.074693 4.306195 4.415089 5.157633 4.764577 17 C 5.646358 6.530410 3.702068 4.178247 7.599000 18 H 5.971566 6.983369 4.347001 4.549401 8.011301 19 H 6.025774 6.753946 4.088589 4.583975 7.836632 20 H 6.180662 7.047106 4.014373 4.728444 8.114504 21 H 1.097796 2.118918 3.268866 2.168889 2.489445 22 H 2.178940 3.286791 2.132139 1.099302 4.213610 6 7 8 9 10 6 H 0.000000 7 C 2.163270 0.000000 8 C 2.869983 4.365923 0.000000 9 O 2.655628 1.209307 4.987716 0.000000 10 O 3.775281 4.893894 1.206256 5.459660 0.000000 11 O 3.325928 1.381912 5.146164 2.261824 5.556318 12 O 2.281064 4.137553 1.378698 4.493694 2.267129 13 C 3.064588 4.561283 2.418200 4.576035 2.704692 14 H 2.805306 3.845688 2.895319 3.698198 3.083883 15 H 3.991301 5.346578 2.564342 5.410487 2.391462 16 H 3.474648 5.144378 3.225910 5.024406 3.673278 17 C 4.560299 2.411392 6.435516 2.676108 6.724020 18 H 5.304440 3.249562 7.064801 3.698631 7.354197 19 H 4.897016 2.804227 6.452309 2.892284 6.552876 20 H 4.695837 2.607317 6.921088 2.469596 7.307470 21 H 3.599876 4.567099 3.485958 5.647632 4.346124 22 H 3.124820 2.760213 3.838219 3.963600 4.343056 11 12 13 14 15 11 O 0.000000 12 O 5.212118 0.000000 13 C 5.739073 1.454235 0.000000 14 H 5.038568 2.067548 1.095077 0.000000 15 H 6.412250 2.112206 1.095907 1.805441 0.000000 16 H 6.420002 2.009710 1.094935 1.814173 1.814949 17 C 1.452638 6.438891 6.754773 5.908177 7.403553 18 H 2.003393 7.201375 7.647860 6.859761 8.271477 19 H 2.077297 6.509035 6.641797 5.724878 7.172387 20 H 2.103266 6.713151 6.946781 6.061135 7.695946 21 H 4.724402 4.087442 5.486703 5.698220 5.969393 22 H 2.424332 4.392745 5.397624 5.118590 5.913194 16 17 18 19 20 16 H 0.000000 17 C 7.415852 0.000000 18 H 8.337888 1.094671 0.000000 19 H 7.377685 1.094285 1.815040 0.000000 20 H 7.473414 1.095821 1.816047 1.802150 0.000000 21 H 6.022697 6.152588 6.316517 6.653254 6.685146 22 H 6.163955 3.778853 3.921343 4.202855 4.506248 21 22 21 H 0.000000 22 H 2.545927 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013063 -2.075214 -0.496398 2 6 0 2.192073 -1.502779 -0.238406 3 6 0 -0.636802 -0.244488 -0.631890 4 6 0 -0.293854 -1.466598 -0.209501 5 1 0 3.147169 -1.991993 -0.452800 6 1 0 0.042090 0.388270 -1.225660 7 6 0 -1.925242 0.406734 -0.326214 8 6 0 2.341212 -0.170375 0.398765 9 8 0 -2.243894 1.553406 -0.540752 10 8 0 2.583757 0.094319 1.550356 11 8 0 -2.794082 -0.482046 0.277831 12 8 0 2.186397 0.801654 -0.566636 13 6 0 2.269679 2.187415 -0.133587 14 1 0 1.261720 2.504953 0.153433 15 1 0 2.968858 2.297270 0.703128 16 1 0 2.621455 2.708154 -1.030229 17 6 0 -4.084250 0.046503 0.685581 18 1 0 -4.675106 -0.859329 0.854882 19 1 0 -3.947376 0.624951 1.604342 20 1 0 -4.509758 0.672062 -0.107164 21 1 0 0.960716 -3.080260 -0.934916 22 1 0 -0.982464 -2.089931 0.378494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5248856 0.5056318 0.4279215 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.914411874980 -3.921585941019 -0.938057217130 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 4.142417612687 -2.839841056273 -0.450521749970 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.203380824028 -0.462016203540 -1.194098834288 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.555303741810 -2.771468000459 -0.395899162724 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 5.947287001368 -3.764322088001 -0.855667122804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.079537760739 0.733724035063 -2.316161166678 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.638180811265 0.768614979303 -0.616455690503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 4.424249323840 -0.321962845653 0.753557203170 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -4.240346059692 2.935511546903 -1.021873677549 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 31 - 34 4.882593223651 0.178237593014 2.929748916565 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 -5.280049379684 -0.910934113778 0.525023713187 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 4.131691421453 1.514907017274 -1.070787051110 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 43 - 46 4.289072369053 4.133615049057 -0.252442180788 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 47 - 47 2.384305301821 4.733675257696 0.289945662687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 48 - 48 5.610329441316 4.341211690041 1.328719346669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 49 - 49 4.953831200606 5.117670197735 -1.946850039886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 50 - 53 -7.718114083524 0.087878413418 1.295559901645 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 54 - 54 -8.834669468823 -1.623896714656 1.615492127132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 -7.459459299958 1.180986680863 3.031767064778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -8.522207741601 1.270012191792 -0.202510028525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 1.815489295825 -5.820847676067 -1.766735257659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -1.856587456723 -3.949396290764 0.715250589070 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.0194942999 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224179618286 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9943 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18839 -1.18249 -1.12588 -1.12189 -1.08384 Alpha occ. eigenvalues -- -1.02456 -0.96180 -0.92918 -0.87274 -0.81418 Alpha occ. eigenvalues -- -0.75638 -0.71844 -0.66629 -0.65195 -0.62411 Alpha occ. eigenvalues -- -0.62226 -0.61446 -0.60263 -0.58939 -0.55136 Alpha occ. eigenvalues -- -0.54019 -0.53302 -0.52142 -0.51646 -0.49366 Alpha occ. eigenvalues -- -0.48235 -0.47684 -0.44205 -0.42041 -0.41965 Alpha occ. eigenvalues -- -0.41178 -0.40728 -0.39758 Alpha virt. eigenvalues -- -0.03388 0.00245 0.01987 0.04187 0.04503 Alpha virt. eigenvalues -- 0.05014 0.09888 0.10675 0.12314 0.12547 Alpha virt. eigenvalues -- 0.13803 0.15640 0.15981 0.17040 0.17554 Alpha virt. eigenvalues -- 0.18190 0.18628 0.18955 0.19045 0.19114 Alpha virt. eigenvalues -- 0.19232 0.19260 0.20578 0.20604 0.20855 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18839 -1.18249 -1.12588 -1.12189 -1.08384 1 1 C 1S 0.03234 -0.01103 0.08018 0.04334 0.46797 2 1PX 0.01420 0.00029 0.00501 -0.01353 0.00426 3 1PY 0.02348 -0.00026 0.03055 0.01087 0.10343 4 1PZ 0.01537 -0.00094 0.00104 0.00491 0.03844 5 2 C 1S 0.10922 -0.00633 0.08653 0.02034 0.37680 6 1PX 0.00778 0.00265 -0.02734 -0.01298 -0.13853 7 1PY 0.07669 0.00132 0.03787 -0.00598 -0.02001 8 1PZ 0.05533 -0.00014 -0.02627 0.00171 -0.01035 9 3 C 1S 0.01665 0.10122 0.06862 0.07670 0.34317 10 1PX 0.00778 -0.07871 0.01327 -0.02943 0.04064 11 1PY -0.00360 0.06140 -0.01898 -0.05563 -0.11226 12 1PZ 0.00303 0.01205 0.00752 0.03347 0.04157 13 4 C 1S 0.02161 0.00742 0.07838 0.09625 0.44848 14 1PX 0.01169 -0.01681 0.01481 -0.01738 0.07903 15 1PY 0.00596 0.01974 0.01625 0.02320 0.05357 16 1PZ 0.00029 -0.00062 -0.00980 -0.00401 -0.04522 17 5 H 1S 0.03588 -0.00197 0.02357 0.00534 0.11927 18 6 H 1S 0.01159 0.04039 0.03796 0.00222 0.12451 19 7 C 1S 0.00411 0.49863 0.01920 0.08534 0.10099 20 1PX 0.00304 -0.12770 0.00592 -0.11515 0.10867 21 1PY -0.00130 0.24522 -0.04332 -0.31423 -0.03986 22 1PZ -0.00012 -0.02194 0.01175 0.14047 -0.02729 23 8 C 1S 0.49982 -0.00246 0.10198 -0.00479 0.10526 24 1PX 0.05403 -0.00062 -0.06649 0.00209 -0.04507 25 1PY 0.11513 0.00247 0.13952 -0.02679 -0.15171 26 1PZ 0.24816 -0.00214 -0.32840 0.02961 -0.05763 27 9 O 1S 0.00044 0.64958 -0.04694 -0.34498 -0.00721 28 1PX 0.00100 0.07455 -0.00358 -0.07203 0.03252 29 1PY -0.00092 -0.32349 0.00803 0.06271 -0.01858 30 1PZ 0.00009 0.06647 -0.00053 0.01015 -0.00621 31 10 O 1S 0.65706 -0.00353 -0.33932 0.02895 -0.06480 32 1PX -0.06796 0.00029 0.01195 -0.00216 -0.01102 33 1PY -0.05984 0.00110 0.06945 -0.00999 -0.04007 34 1PZ -0.32768 0.00154 0.05413 -0.00444 -0.00220 35 11 O 1S 0.00046 0.25622 0.06539 0.74762 -0.12809 36 1PX 0.00143 0.02049 0.00789 -0.01776 0.08849 37 1PY 0.00021 0.15383 0.01212 0.15765 -0.03087 38 1PZ -0.00046 -0.05107 -0.00580 -0.03236 -0.02610 39 12 O 1S 0.23638 0.00558 0.74989 -0.09200 -0.16242 40 1PX 0.02667 -0.00129 0.02307 -0.00403 -0.02293 41 1PY -0.03207 0.00147 0.00827 -0.00827 -0.10885 42 1PZ 0.15274 0.00038 0.16251 -0.02003 -0.03264 43 13 C 1S 0.09337 0.00332 0.23281 -0.03399 -0.12926 44 1PX 0.00321 -0.00098 -0.00807 0.00103 -0.00208 45 1PY -0.07122 -0.00125 -0.16507 0.02145 0.05272 46 1PZ 0.01568 -0.00045 -0.03296 0.00437 0.01395 47 14 H 1S 0.03552 0.00264 0.08357 -0.01271 -0.04532 48 15 H 1S 0.05357 0.00099 0.08329 -0.01250 -0.05131 49 16 H 1S 0.02298 0.00126 0.07979 -0.01195 -0.05023 50 17 C 1S -0.00054 0.10385 0.01413 0.23958 -0.10807 51 1PX -0.00007 0.07081 0.01182 0.15424 -0.03870 52 1PY 0.00012 0.00891 -0.00353 -0.04601 0.01572 53 1PZ 0.00004 -0.03358 -0.00389 -0.05271 0.01301 54 18 H 1S -0.00023 0.02541 0.00465 0.08299 -0.04243 55 19 H 1S -0.00016 0.04323 0.00495 0.08639 -0.04064 56 20 H 1S -0.00019 0.05456 0.00465 0.08590 -0.04096 57 21 H 1S 0.00430 -0.00404 0.02357 0.01478 0.16000 58 22 H 1S 0.00556 0.00537 0.02484 0.04462 0.15244 6 7 8 9 10 O O O O O Eigenvalues -- -1.02456 -0.96180 -0.92918 -0.87274 -0.81418 1 1 C 1S -0.21878 0.26532 -0.15668 -0.22546 -0.22142 2 1PX -0.17711 -0.07506 -0.16849 0.20182 -0.18200 3 1PY -0.02032 -0.01644 0.02911 0.06184 0.11085 4 1PZ -0.02049 0.00339 -0.00605 0.01066 0.04778 5 2 C 1S -0.39334 -0.05273 -0.23732 0.26352 -0.05410 6 1PX 0.04080 -0.11219 0.03401 0.12473 0.10408 7 1PY -0.01215 -0.15006 0.09773 0.09303 0.25827 8 1PZ -0.00120 -0.04040 0.01964 0.04656 0.11241 9 3 C 1S 0.41441 -0.04026 0.21580 0.25033 -0.03795 10 1PX -0.07820 0.10469 0.07800 -0.09003 0.15312 11 1PY -0.04601 -0.08540 -0.08295 0.14741 -0.19960 12 1PZ 0.05125 -0.00949 0.00600 -0.01372 0.03203 13 4 C 1S 0.23969 0.20227 0.21875 -0.22357 0.24503 14 1PX -0.13489 0.09020 -0.05182 -0.09519 -0.04659 15 1PY 0.14150 -0.06908 0.08920 0.17927 0.03036 16 1PZ -0.02562 -0.01713 -0.02696 -0.01349 0.01841 17 5 H 1S -0.15427 -0.03201 -0.11517 0.14682 -0.05098 18 6 H 1S 0.12981 -0.00548 0.09168 0.12844 -0.03559 19 7 C 1S 0.23131 -0.16856 -0.09476 0.16856 -0.24650 20 1PX 0.15524 -0.02709 0.09847 0.17833 -0.09384 21 1PY -0.15955 0.11554 0.07464 -0.06378 0.08158 22 1PZ -0.01193 -0.02144 -0.05684 -0.05041 0.02063 23 8 C 1S -0.18843 -0.23663 0.04770 0.15908 0.27108 24 1PX 0.02537 0.00944 -0.01119 0.00624 -0.01159 25 1PY 0.12897 0.02036 0.09691 -0.18102 -0.08139 26 1PZ 0.12901 0.16208 -0.04605 -0.05437 -0.09174 27 9 O 1S -0.13408 0.10231 0.02984 -0.17503 0.23508 28 1PX 0.04758 -0.02005 0.01256 0.06599 -0.05676 29 1PY -0.03107 0.03749 0.03230 -0.05115 0.12231 30 1PZ -0.00851 -0.00265 -0.01405 -0.01095 -0.00931 31 10 O 1S 0.12015 0.12109 0.00046 -0.14667 -0.24362 32 1PX 0.00480 0.00435 -0.00637 -0.00061 -0.02377 33 1PY 0.03965 0.02499 0.01822 -0.06172 -0.04240 34 1PZ 0.02436 0.05858 -0.02013 -0.05010 -0.13891 35 11 O 1S -0.06057 -0.06082 -0.17338 -0.17544 0.17277 36 1PX 0.21560 -0.21106 -0.24258 -0.02967 -0.08330 37 1PY -0.01398 -0.01697 -0.02492 0.02875 -0.09374 38 1PZ -0.08333 0.09387 0.11208 0.00646 0.06359 39 12 O 1S 0.02153 -0.07424 0.10496 -0.20120 -0.24395 40 1PX -0.00713 -0.01149 -0.00636 0.00032 0.02318 41 1PY 0.16826 0.33768 -0.19272 0.03236 -0.12619 42 1PZ -0.01246 -0.04414 0.02432 0.01520 0.11972 43 13 C 1S 0.16661 0.43942 -0.33064 0.28292 0.20984 44 1PX -0.00536 -0.00552 -0.00185 0.00069 0.01632 45 1PY -0.02350 0.00546 -0.03577 0.10149 0.14118 46 1PZ -0.01579 -0.02922 0.01174 0.02356 0.08253 47 14 H 1S 0.07143 0.19400 -0.14969 0.14995 0.12368 48 15 H 1S 0.06582 0.18263 -0.14463 0.14137 0.14266 49 16 H 1S 0.07304 0.20799 -0.16262 0.14613 0.10203 50 17 C 1S -0.23650 0.29908 0.45755 0.25995 -0.14867 51 1PX -0.03700 -0.00655 -0.05510 -0.08288 0.09283 52 1PY 0.02547 -0.01860 -0.00999 0.02848 -0.06788 53 1PZ 0.01024 0.00747 0.02684 0.02910 -0.02172 54 18 H 1S -0.10341 0.14359 0.22815 0.13347 -0.06888 55 19 H 1S -0.09530 0.13083 0.21072 0.13424 -0.09286 56 20 H 1S -0.09429 0.12619 0.20190 0.13040 -0.09930 57 21 H 1S -0.08026 0.12629 -0.07814 -0.13821 -0.16178 58 22 H 1S 0.10253 0.07468 0.07699 -0.12675 0.12253 11 12 13 14 15 O O O O O Eigenvalues -- -0.75638 -0.71844 -0.66629 -0.65195 -0.62411 1 1 C 1S -0.09006 0.22230 0.00090 -0.05113 0.02042 2 1PX 0.17146 -0.02951 -0.04632 0.21422 -0.20359 3 1PY 0.07638 -0.07714 0.28791 0.06081 -0.08611 4 1PZ -0.01557 -0.08452 0.08826 -0.08345 -0.11790 5 2 C 1S 0.13649 -0.22141 -0.05437 0.07523 -0.02997 6 1PX 0.02998 -0.23674 -0.27367 0.00889 0.23856 7 1PY -0.07428 -0.01919 0.19476 -0.17519 0.06017 8 1PZ -0.04151 -0.06861 0.09665 -0.19508 -0.03193 9 3 C 1S 0.27623 0.11718 0.00064 0.08013 0.05900 10 1PX 0.17066 0.04391 0.24301 0.14517 0.15612 11 1PY 0.05267 0.24144 -0.00070 -0.22646 -0.00904 12 1PZ -0.09123 -0.13660 -0.06908 0.02809 -0.19049 13 4 C 1S -0.11199 -0.20446 -0.05252 -0.02216 0.01913 14 1PX -0.00645 0.19932 0.25874 -0.07661 0.12850 15 1PY 0.24117 -0.00758 0.13466 0.28261 -0.00620 16 1PZ -0.09105 -0.10943 -0.09999 -0.10391 -0.18075 17 5 H 1S 0.10176 -0.21434 -0.23989 0.11458 0.10803 18 6 H 1S 0.23126 0.18771 0.12303 -0.00110 0.13243 19 7 C 1S -0.22093 0.02846 -0.00951 -0.11789 0.00852 20 1PX 0.15125 0.13425 -0.21849 -0.20069 -0.18386 21 1PY 0.07915 0.03749 0.01667 -0.09195 0.05935 22 1PZ -0.08618 -0.08229 0.08371 0.10864 -0.14912 23 8 C 1S -0.14300 0.08719 0.01864 -0.12185 0.00647 24 1PX -0.00345 -0.09535 -0.22205 0.01816 0.27007 25 1PY -0.08308 0.27575 -0.15494 0.24763 -0.05710 26 1PZ 0.04457 -0.03696 0.05700 -0.11426 -0.08222 27 9 O 1S 0.19972 -0.07004 -0.07939 0.17944 -0.17560 28 1PX 0.06413 0.10729 -0.13481 -0.22834 -0.09662 29 1PY 0.17208 -0.02672 -0.08044 0.15970 -0.22829 30 1PZ -0.07710 -0.04481 0.07757 0.04302 -0.07759 31 10 O 1S 0.15017 -0.10614 0.01963 0.17320 0.03915 32 1PX 0.01766 -0.08032 -0.16877 0.06683 0.26288 33 1PY -0.03184 0.15770 -0.11472 0.25611 -0.03806 34 1PZ 0.12206 -0.11707 0.06757 0.14307 -0.00767 35 11 O 1S 0.26639 0.08970 -0.10589 -0.06768 -0.08291 36 1PX -0.24228 -0.13037 0.05264 0.16946 -0.24414 37 1PY -0.21709 -0.06247 0.24568 0.13162 0.16627 38 1PZ 0.15662 0.05653 -0.09788 -0.10852 -0.18508 39 12 O 1S 0.13821 -0.19748 0.06420 -0.07660 0.03195 40 1PX -0.06067 -0.04022 -0.23303 0.05217 0.25939 41 1PY 0.13038 -0.23911 0.07533 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0.17077 -0.14779 -0.00941 -0.02506 22 1PZ 0.05532 0.32785 0.11564 -0.03873 -0.01755 23 8 C 1S -0.10090 0.01350 0.05395 -0.02037 -0.05743 24 1PX -0.06254 0.12491 0.10716 0.11302 0.10993 25 1PY -0.02972 0.04101 -0.13601 0.03099 -0.05563 26 1PZ -0.22938 0.05634 -0.07377 -0.00254 -0.07826 27 9 O 1S -0.16981 -0.10816 0.24992 -0.00678 0.01493 28 1PX 0.16004 0.10069 -0.02275 0.06015 0.03014 29 1PY -0.15943 -0.03093 0.33028 -0.02849 0.02140 30 1PZ 0.10320 0.34488 0.01513 -0.03925 -0.05426 31 10 O 1S 0.37073 -0.11742 0.05564 -0.01912 0.09063 32 1PX 0.07521 0.07504 0.13032 0.10896 0.21509 33 1PY 0.10608 -0.00167 -0.13057 0.05257 0.06445 34 1PZ 0.41871 -0.15678 0.03742 -0.04250 0.15505 35 11 O 1S -0.00544 -0.06528 0.08563 0.03265 0.07727 36 1PX -0.09268 0.02874 0.35064 0.00864 0.18833 37 1PY 0.02020 0.27001 -0.09100 -0.11594 -0.09439 38 1PZ 0.18585 0.42897 0.05554 -0.03259 -0.02953 39 12 O 1S 0.07774 -0.04103 0.09164 -0.03796 -0.08050 40 1PX -0.04079 0.13635 0.11343 0.39261 0.00308 41 1PY 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0.00000 0.83381 58 22 H 1S 0.00000 0.00000 0.82594 Gross orbital populations: 1 1 1 C 1S 1.10977 2 1PX 0.96025 3 1PY 1.05269 4 1PZ 0.95432 5 2 C 1S 1.12270 6 1PX 1.07541 7 1PY 1.01771 8 1PZ 1.06217 9 3 C 1S 1.12817 10 1PX 1.04287 11 1PY 1.04253 12 1PZ 1.10078 13 4 C 1S 1.11478 14 1PX 0.99183 15 1PY 0.98296 16 1PZ 0.94604 17 5 H 1S 0.80651 18 6 H 1S 0.78621 19 7 C 1S 1.08699 20 1PX 0.80954 21 1PY 0.77961 22 1PZ 0.68796 23 8 C 1S 1.08846 24 1PX 0.66994 25 1PY 0.82612 26 1PZ 0.78145 27 9 O 1S 1.85214 28 1PX 1.76190 29 1PY 1.32290 30 1PZ 1.56929 31 10 O 1S 1.85153 32 1PX 1.51046 33 1PY 1.80635 34 1PZ 1.32277 35 11 O 1S 1.84950 36 1PX 1.34789 37 1PY 1.51826 38 1PZ 1.72715 39 12 O 1S 1.85029 40 1PX 1.81926 41 1PY 1.26160 42 1PZ 1.50387 43 13 C 1S 1.10647 44 1PX 1.16019 45 1PY 0.78183 46 1PZ 1.13733 47 14 H 1S 0.84801 48 15 H 1S 0.84200 49 16 H 1S 0.84246 50 17 C 1S 1.10457 51 1PX 0.83372 52 1PY 1.11629 53 1PZ 1.12040 54 18 H 1S 0.84485 55 19 H 1S 0.85371 56 20 H 1S 0.84549 57 21 H 1S 0.83381 58 22 H 1S 0.82594 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.077025 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.277983 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.314358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.035605 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.806508 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.786206 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.364092 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.365971 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.506224 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.491120 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.442804 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.435032 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.185822 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848013 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841997 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.842462 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.174983 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844845 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.853709 0.000000 0.000000 0.000000 20 H 0.000000 0.845486 0.000000 0.000000 21 H 0.000000 0.000000 0.833813 0.000000 22 H 0.000000 0.000000 0.000000 0.825941 Mulliken charges: 1 1 C -0.077025 2 C -0.277983 3 C -0.314358 4 C -0.035605 5 H 0.193492 6 H 0.213794 7 C 0.635908 8 C 0.634029 9 O -0.506224 10 O -0.491120 11 O -0.442804 12 O -0.435032 13 C -0.185822 14 H 0.151987 15 H 0.158003 16 H 0.157538 17 C -0.174983 18 H 0.155155 19 H 0.146291 20 H 0.154514 21 H 0.166187 22 H 0.174059 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089162 2 C -0.084491 3 C -0.100564 4 C 0.138454 7 C 0.635908 8 C 0.634029 9 O -0.506224 10 O -0.491120 11 O -0.442804 12 O -0.435032 13 C 0.281706 17 C 0.280977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3965 Y= -2.2277 Z= -0.9968 Tot= 2.4726 N-N= 4.110194942999D+02 E-N=-7.376409496014D+02 KE=-3.931658824444D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188386 -0.971527 2 O -1.182487 -0.970677 3 O -1.125881 -0.922100 4 O -1.121890 -0.916346 5 O -1.083836 -1.052950 6 O -1.024564 -0.975308 7 O -0.961800 -0.902857 8 O -0.929181 -0.894885 9 O -0.872740 -0.840212 10 O -0.814184 -0.739580 11 O -0.756385 -0.671667 12 O -0.718437 -0.648485 13 O -0.666292 -0.592409 14 O -0.651955 -0.537842 15 O -0.624109 -0.523401 16 O -0.622258 -0.487124 17 O -0.614456 -0.501882 18 O -0.602628 -0.495170 19 O -0.589390 -0.537853 20 O -0.551357 -0.483038 21 O -0.540186 -0.491023 22 O -0.533021 -0.465212 23 O -0.521415 -0.440170 24 O -0.516462 -0.472066 25 O -0.493661 -0.451459 26 O -0.482346 -0.392832 27 O -0.476842 -0.395070 28 O -0.442048 -0.416248 29 O -0.420412 -0.283411 30 O -0.419650 -0.278690 31 O -0.411782 -0.257811 32 O -0.407284 -0.266456 33 O -0.397580 -0.382533 34 V -0.033882 -0.292597 35 V 0.002447 -0.259154 36 V 0.019868 -0.205479 37 V 0.041868 -0.198395 38 V 0.045033 -0.195756 39 V 0.050145 -0.215848 40 V 0.098884 -0.194812 41 V 0.106753 -0.172903 42 V 0.123140 -0.114348 43 V 0.125466 -0.110682 44 V 0.138031 -0.168062 45 V 0.156404 -0.137748 46 V 0.159809 -0.106800 47 V 0.170403 -0.157610 48 V 0.175537 -0.182368 49 V 0.181903 -0.254184 50 V 0.186276 -0.213794 51 V 0.189551 -0.242022 52 V 0.190449 -0.249173 53 V 0.191136 -0.242297 54 V 0.192323 -0.228343 55 V 0.192597 -0.229556 56 V 0.205781 -0.261156 57 V 0.206038 -0.267924 58 V 0.208547 -0.264963 Total kinetic energy from orbitals=-3.931658824444D+01 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 0.000040742 -0.000046911 0.000042693 2 6 0.000014497 0.000002219 0.000011008 3 6 0.000032020 -0.000064572 0.000052417 4 6 0.000026469 -0.000066466 0.000053770 5 1 0.000003943 0.000004307 -0.000000783 6 1 0.000002328 -0.000006789 0.000006046 7 6 0.000063272 -0.000024401 0.000008489 8 6 -0.000090206 0.000019681 0.000001875 9 8 0.000127708 -0.000020472 -0.000001524 10 8 -0.000359678 0.000068136 -0.000020798 11 8 0.000085761 0.000024485 -0.000050852 12 8 0.000035747 -0.000005286 0.000022270 13 6 -0.000103972 0.000015574 0.000021498 14 1 -0.000013795 -0.000003189 0.000021178 15 1 -0.000025497 0.000007007 -0.000009490 16 1 0.000006430 0.000001134 -0.000005911 17 6 0.000113771 0.000081008 -0.000124002 18 1 0.000005431 0.000009035 -0.000006040 19 1 0.000015321 -0.000000077 -0.000015220 20 1 0.000010598 0.000015059 -0.000014956 21 1 0.000006557 -0.000003996 0.000004278 22 1 0.000002554 -0.000005487 0.000004053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359678 RMS 0.000061303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878593 RMS 0.000238424 Search for a local minimum. Step number 1 out of a maximum of 95 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 --- 0.00972 0.00974 0.00995 0.01088 0.01274 Eigenvalues --- 0.01341 0.01591 0.01931 0.01974 0.02075 Eigenvalues --- 0.02079 0.02252 0.02912 0.02913 0.04164 Eigenvalues --- 0.10255 0.10274 0.10904 0.10908 0.15996 Eigenvalues --- 0.15996 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22001 Eigenvalues --- 0.24995 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.31331 0.33490 0.33759 0.33898 Eigenvalues --- 0.33927 0.34139 0.34149 0.34233 0.34249 Eigenvalues --- 0.34278 0.34320 0.34322 0.35070 0.37695 Eigenvalues --- 0.37901 0.48754 0.49341 0.51667 0.56757 Eigenvalues --- 1.00282 1.017411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64055533D-04 EMin= 9.71922766D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06825663 RMS(Int)= 0.00091984 Iteration 2 RMS(Cart)= 0.00188078 RMS(Int)= 0.00004859 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00004859 Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52426 -0.00031 0.00000 0.00020 0.00020 2.52446 R2 2.77781 -0.00019 0.00000 0.00081 0.00082 2.77862 R3 2.07453 0.00000 0.00000 -0.00001 -0.00001 2.07452 R4 5.89784 -0.00005 0.00000 0.00000 0.00000 5.89784 R5 2.06794 0.00000 0.00000 0.00000 0.00000 2.06793 R6 2.80516 -0.00022 0.00000 -0.00045 -0.00045 2.80471 R7 2.52798 -0.00014 0.00000 0.00023 0.00024 2.52822 R8 2.08199 0.00000 0.00000 -0.00001 -0.00001 2.08199 R9 2.78862 0.00029 0.00000 0.00083 0.00083 2.78945 R10 5.95678 0.00088 0.00000 0.00000 0.00000 5.95678 R11 2.07738 0.00000 0.00000 0.00001 0.00001 2.07739 R12 2.28526 0.00004 0.00000 0.00004 0.00004 2.28530 R13 2.61144 0.00014 0.00000 0.00028 0.00028 2.61172 R14 2.27949 0.00001 0.00000 0.00001 0.00001 2.27950 R15 2.60536 -0.00005 0.00000 -0.00009 -0.00009 2.60527 R16 2.74509 0.00005 0.00000 0.00013 0.00013 2.74522 R17 2.74811 0.00000 0.00000 0.00001 0.00001 2.74812 R18 2.06939 -0.00001 0.00000 -0.00002 -0.00002 2.06937 R19 2.07096 0.00001 0.00000 0.00002 0.00002 2.07098 R20 2.06913 0.00000 0.00000 0.00001 0.00001 2.06913 R21 2.06863 0.00001 0.00000 0.00003 0.00003 2.06866 R22 2.06790 -0.00001 0.00000 -0.00004 -0.00004 2.06786 R23 2.07080 0.00001 0.00000 0.00002 0.00002 2.07082 A1 2.17683 0.00038 0.00000 0.00000 0.00000 2.17683 A2 2.10781 -0.00017 0.00000 0.00013 0.00012 2.10793 A3 1.99833 -0.00020 0.00000 0.00000 -0.00001 1.99832 A4 2.14235 -0.00013 0.00000 -0.00156 -0.00156 2.14078 A5 2.16064 0.00025 0.00000 0.00326 0.00324 2.16388 A6 1.97978 -0.00012 0.00000 -0.00152 -0.00152 1.97826 A7 2.13752 0.00015 0.00000 0.00084 0.00080 2.13832 A8 2.16710 -0.00030 0.00000 -0.00127 -0.00132 2.16578 A9 1.97817 0.00016 0.00000 0.00088 0.00084 1.97901 A10 2.14665 -0.00004 0.00000 0.00281 0.00278 2.14943 A11 2.01148 0.00002 0.00000 -0.00142 -0.00146 2.01001 A12 2.12505 0.00002 0.00000 -0.00146 -0.00151 2.12354 A13 2.22909 0.00019 0.00000 0.00082 0.00063 2.22972 A14 1.93443 -0.00011 0.00000 -0.00040 -0.00059 1.93384 A15 2.11966 -0.00008 0.00000 -0.00027 -0.00046 2.11920 A16 2.24843 -0.00011 0.00000 -0.00065 -0.00081 2.24761 A17 1.89757 0.00015 0.00000 0.00036 0.00020 1.89777 A18 2.13692 -0.00005 0.00000 -0.00045 -0.00061 2.13631 A19 2.03430 0.00021 0.00000 0.00083 0.00083 2.03513 A20 2.04529 -0.00011 0.00000 -0.00044 -0.00044 2.04485 A21 1.87722 0.00003 0.00000 0.00019 0.00019 1.87741 A22 1.93844 -0.00002 0.00000 -0.00012 -0.00012 1.93831 A23 1.80055 -0.00001 0.00000 -0.00006 -0.00006 1.80049 A24 1.93698 0.00000 0.00000 0.00002 0.00002 1.93701 A25 1.95244 0.00000 0.00000 0.00006 0.00006 1.95250 A26 1.95258 -0.00001 0.00000 -0.00008 -0.00008 1.95250 A27 1.79437 -0.00001 0.00000 -0.00010 -0.00010 1.79427 A28 1.89327 0.00004 0.00000 0.00025 0.00025 1.89352 A29 1.92785 -0.00001 0.00000 -0.00008 -0.00008 1.92777 A30 1.95528 0.00000 0.00000 0.00003 0.00003 1.95532 A31 1.95484 -0.00002 0.00000 -0.00016 -0.00016 1.95468 A32 1.93285 0.00000 0.00000 0.00005 0.00005 1.93291 D1 3.12605 0.00014 0.00000 0.00625 0.00624 3.13230 D2 0.01759 -0.00004 0.00000 -0.00057 -0.00057 0.01702 D3 0.00793 -0.00009 0.00000 -0.00094 -0.00094 0.00699 D4 -3.10053 -0.00028 0.00000 -0.00775 -0.00775 -3.10828 D5 0.92583 -0.00031 0.00000 -0.01027 -0.01027 0.91557 D6 -2.22032 -0.00054 0.00000 -0.02697 -0.02697 -2.24728 D7 -2.23792 -0.00009 0.00000 -0.00349 -0.00349 -2.24141 D8 0.89911 -0.00031 0.00000 -0.02018 -0.02019 0.87893 D9 1.73710 0.00042 0.00000 0.03141 0.03141 1.76851 D10 -1.42960 -0.00002 0.00000 -0.00213 -0.00212 -1.43172 D11 -1.37412 0.00024 0.00000 0.02518 0.02517 -1.34895 D12 1.74237 -0.00019 0.00000 -0.00837 -0.00836 1.73400 D13 0.00021 -0.00046 0.00000 -0.01771 -0.01770 -0.01750 D14 -3.13654 -0.00021 0.00000 0.00005 0.00005 -3.13648 D15 -3.10930 -0.00084 0.00000 -0.03601 -0.03601 3.13788 D16 0.03714 -0.00060 0.00000 -0.01825 -0.01825 0.01889 D17 2.98242 0.00024 0.00000 0.01028 0.01028 2.99270 D18 -0.15429 -0.00025 0.00000 -0.02600 -0.02601 -0.18029 D19 -0.12970 -0.00011 0.00000 -0.00654 -0.00654 -0.13624 D20 3.01678 -0.00060 0.00000 -0.04282 -0.04282 2.97396 D21 3.09692 0.00054 0.00000 0.03263 0.03261 3.12953 D22 -0.04014 0.00008 0.00000 -0.00102 -0.00101 -0.04115 D23 3.11917 0.00041 0.00000 0.02619 0.02619 -3.13783 D24 -0.04560 0.00001 0.00000 -0.00478 -0.00478 -0.05037 D25 2.86906 0.00000 0.00000 0.00110 0.00110 2.87016 D26 -1.34092 0.00001 0.00000 0.00120 0.00120 -1.33972 D27 0.78052 0.00003 0.00000 0.00138 0.00138 0.78190 D28 -1.55481 0.00004 0.00000 0.00366 0.00366 -1.55116 D29 0.56788 0.00005 0.00000 0.00373 0.00373 0.57161 D30 2.66241 0.00002 0.00000 0.00354 0.00354 2.66594 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.203867 0.001800 NO RMS Displacement 0.067900 0.001200 NO Predicted change in Energy=-8.276456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.781584 2.187642 -0.106655 2 6 0 -2.002993 1.713840 0.154625 3 6 0 0.635391 0.222654 -0.590996 4 6 0 0.460382 1.408287 0.003612 5 1 0 -2.905093 2.327392 0.069360 6 1 0 -0.150768 -0.259314 -1.193899 7 6 0 1.874112 -0.574735 -0.498001 8 6 0 -2.274627 0.329560 0.615931 9 8 0 2.057091 -1.706151 -0.883858 10 8 0 -2.513512 -0.061777 1.731663 11 8 0 2.889889 0.162214 0.080960 12 8 0 -2.290983 -0.507091 -0.479705 13 6 0 -2.548481 -1.917180 -0.234429 14 1 0 -1.584487 -2.401315 -0.046029 15 1 0 -3.227727 -2.051472 0.615054 16 1 0 -2.998165 -2.255540 -1.173676 17 6 0 4.166973 -0.509615 0.248485 18 1 0 4.854473 0.320438 0.440036 19 1 0 4.092993 -1.187223 1.104515 20 1 0 4.432033 -1.060552 -0.660944 21 1 0 -0.638160 3.231212 -0.415736 22 1 0 1.256267 1.878795 0.598305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335887 0.000000 3 C 2.470543 3.121002 0.000000 4 C 1.470385 2.486841 1.337876 0.000000 5 H 2.135369 1.094304 4.171453 3.489340 0.000000 6 H 2.750931 3.023672 1.101740 2.142062 3.984115 7 C 3.851830 4.549223 1.476111 2.486488 5.620056 8 C 2.490738 1.484190 3.152191 3.003141 2.165077 9 O 4.880957 5.409165 2.413978 3.610652 6.465397 10 O 3.382140 2.429093 3.923167 3.740493 2.936786 11 O 4.197293 5.133542 2.353282 2.731517 6.186270 12 O 3.111115 2.327627 3.018043 3.387075 2.951762 13 C 4.470773 3.692320 3.852671 4.490952 4.270345 14 H 4.659061 4.141245 3.479952 4.324005 4.911006 15 H 4.947178 3.986169 4.642187 5.093716 4.424514 16 H 5.078743 4.302410 4.436631 5.174087 4.749428 17 C 5.647082 6.559043 3.703109 4.180566 7.621995 18 H 5.962421 7.003418 4.344335 4.547738 8.023474 19 H 6.051293 6.817587 4.100917 4.598317 7.899194 20 H 6.167641 7.054924 4.008241 4.723433 8.114488 21 H 1.097789 2.119080 3.271707 2.169263 2.488211 22 H 2.178346 3.293453 2.131367 1.099305 4.218760 6 7 8 9 10 6 H 0.000000 7 C 2.164232 0.000000 8 C 2.851848 4.389832 0.000000 9 O 2.657838 1.209327 5.015702 0.000000 10 O 3.765700 4.948309 1.206262 5.516822 0.000000 11 O 3.323935 1.382061 5.194845 2.261684 5.654355 12 O 2.269799 4.165684 1.378648 4.528447 2.266710 13 C 3.068897 4.629358 2.417840 4.655919 2.703565 14 H 2.821582 3.937332 2.893469 3.800829 3.081675 15 H 3.993973 5.426639 2.564706 5.504116 2.390776 16 H 3.477499 5.198146 3.226289 5.093274 3.672667 17 C 4.559168 2.412198 6.506415 2.676846 6.857788 18 H 5.297009 3.250201 7.131276 3.699339 7.490099 19 H 4.914593 2.804752 6.563987 2.892717 6.730961 20 H 4.682744 2.608741 6.967217 2.471202 7.413684 21 H 3.609275 4.561086 3.487399 5.644561 4.355691 22 H 3.124620 2.757431 3.855859 3.961056 4.388798 11 12 13 14 15 11 O 0.000000 12 O 5.253927 0.000000 13 C 5.830884 1.454240 0.000000 14 H 5.158280 2.067678 1.095064 0.000000 15 H 6.527702 2.112131 1.095916 1.805453 0.000000 16 H 6.487590 2.009670 1.094938 1.814200 1.814910 17 C 1.452709 6.498882 6.878355 6.061730 7.562625 18 H 2.003388 7.251778 7.763090 7.007454 8.424877 19 H 2.077524 6.612676 6.814307 5.918746 7.387790 20 H 2.103280 6.748194 7.045800 6.194698 7.828284 21 H 4.702402 4.087889 5.494374 5.723424 5.972867 22 H 2.425493 4.408803 5.438656 5.177296 5.962674 16 17 18 19 20 16 H 0.000000 17 C 7.510660 0.000000 18 H 8.420431 1.094685 0.000000 19 H 7.524359 1.094264 1.815055 0.000000 20 H 7.543125 1.095833 1.815970 1.802177 0.000000 21 H 6.020677 6.125706 6.274868 6.649627 6.647272 22 H 6.191352 3.781413 3.924362 4.207580 4.506768 21 22 21 H 0.000000 22 H 2.538930 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976874 -2.071407 -0.497950 2 6 0 2.169611 -1.518976 -0.259638 3 6 0 -0.645819 -0.210197 -0.577619 4 6 0 -0.314877 -1.444414 -0.181262 5 1 0 3.111630 -2.020406 -0.501852 6 1 0 0.038607 0.428886 -1.158107 7 6 0 -1.937463 0.437328 -0.275509 8 6 0 2.356740 -0.193747 0.381900 9 8 0 -2.253208 1.587790 -0.473538 10 8 0 2.656822 0.057661 1.522870 11 8 0 -2.829191 -0.472561 0.260229 12 8 0 2.202723 0.786991 -0.574711 13 6 0 2.354604 2.166807 -0.141291 14 1 0 1.371695 2.519958 0.187857 15 1 0 3.091081 2.247069 0.666293 16 1 0 2.688446 2.678259 -1.050057 17 6 0 -4.141228 0.036900 0.619909 18 1 0 -4.732933 -0.876802 0.735537 19 1 0 -4.052921 0.590423 1.559711 20 1 0 -4.532798 0.681596 -0.175007 21 1 0 0.900066 -3.069769 -0.947966 22 1 0 -1.010689 -2.072027 0.393559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5508848 0.4963290 0.4196058 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.2546546335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.004700 -0.001161 0.004677 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224217490855 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9943 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 -0.000065844 -0.001137624 0.000226186 2 6 0.001200805 -0.000032512 -0.000366835 3 6 0.000083285 0.000095192 0.000603316 4 6 0.000273823 0.000714025 -0.000630061 5 1 -0.000147499 -0.000017543 0.000198554 6 1 0.000008387 -0.000096225 0.000089115 7 6 0.000629894 0.000574812 -0.002338211 8 6 -0.003157780 0.000782851 -0.000018536 9 8 -0.000234548 -0.000251518 0.001060344 10 8 0.000810375 -0.000188847 0.000218401 11 8 -0.000122137 -0.000088424 0.000471977 12 8 0.000641841 -0.000210121 -0.000047142 13 6 0.000185609 -0.000039014 0.000026423 14 1 -0.000060799 -0.000044082 0.000026561 15 1 -0.000026232 0.000032926 0.000000511 16 1 0.000011702 0.000041544 -0.000018922 17 6 -0.000084939 -0.000033962 0.000089383 18 1 -0.000028499 0.000019452 -0.000007775 19 1 0.000053524 -0.000016769 -0.000020503 20 1 -0.000044991 0.000023642 -0.000014940 21 1 0.000101596 -0.000016657 0.000231894 22 1 -0.000027573 -0.000111145 0.000220259 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157780 RMS 0.000603405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930885 RMS 0.000297278 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.79D-05 DEPred=-8.28D-05 R= 4.58D-01 Trust test= 4.58D-01 RLast= 9.75D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00727 0.00974 0.00995 0.01017 0.01307 Eigenvalues --- 0.01389 0.01772 0.01956 0.02002 0.02074 Eigenvalues --- 0.02247 0.02582 0.02877 0.04007 0.04483 Eigenvalues --- 0.10256 0.10273 0.10904 0.10909 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16062 0.21923 Eigenvalues --- 0.24923 0.24976 0.24996 0.25000 0.25000 Eigenvalues --- 0.25046 0.31334 0.33490 0.33760 0.33859 Eigenvalues --- 0.33929 0.34139 0.34149 0.34233 0.34249 Eigenvalues --- 0.34278 0.34322 0.34324 0.35064 0.37695 Eigenvalues --- 0.37908 0.48751 0.49353 0.51680 0.56736 Eigenvalues --- 1.00294 1.017451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.66669217D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65015 0.34985 Iteration 1 RMS(Cart)= 0.03718248 RMS(Int)= 0.00052941 Iteration 2 RMS(Cart)= 0.00078334 RMS(Int)= 0.00002853 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002853 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52446 -0.00030 -0.00007 0.00045 0.00036 2.52482 R2 2.77862 -0.00052 -0.00029 0.00104 0.00075 2.77937 R3 2.07452 -0.00007 0.00000 -0.00014 -0.00014 2.07438 R4 5.89784 -0.00025 0.00000 0.00000 0.00000 5.89784 R5 2.06793 0.00010 0.00000 0.00018 0.00018 2.06811 R6 2.80471 -0.00024 0.00016 -0.00085 -0.00070 2.80402 R7 2.52822 -0.00027 -0.00008 0.00035 0.00027 2.52848 R8 2.08199 -0.00001 0.00000 -0.00003 -0.00003 2.08196 R9 2.78945 -0.00003 -0.00029 0.00088 0.00059 2.79004 R10 5.95678 0.00093 0.00000 0.00000 0.00000 5.95678 R11 2.07739 0.00005 0.00000 0.00011 0.00010 2.07749 R12 2.28530 -0.00014 -0.00001 -0.00005 -0.00006 2.28524 R13 2.61172 0.00000 -0.00010 0.00032 0.00022 2.61193 R14 2.27950 0.00010 0.00000 0.00008 0.00007 2.27958 R15 2.60527 0.00013 0.00003 0.00007 0.00010 2.60537 R16 2.74522 -0.00008 -0.00005 0.00001 -0.00004 2.74518 R17 2.74812 -0.00001 0.00000 0.00000 0.00000 2.74811 R18 2.06937 -0.00003 0.00001 -0.00008 -0.00007 2.06930 R19 2.07098 0.00001 -0.00001 0.00004 0.00004 2.07102 R20 2.06913 0.00000 0.00000 0.00000 0.00000 2.06913 R21 2.06866 0.00000 -0.00001 0.00002 0.00001 2.06867 R22 2.06786 -0.00001 0.00001 -0.00006 -0.00005 2.06781 R23 2.07082 -0.00001 -0.00001 0.00001 0.00000 2.07082 A1 2.17683 0.00071 0.00000 0.00000 0.00000 2.17683 A2 2.10793 -0.00026 -0.00004 0.00049 0.00045 2.10838 A3 1.99832 -0.00045 0.00000 -0.00042 -0.00041 1.99791 A4 2.14078 0.00011 0.00055 -0.00187 -0.00131 2.13947 A5 2.16388 0.00010 -0.00113 0.00511 0.00396 2.16784 A6 1.97826 -0.00021 0.00053 -0.00313 -0.00259 1.97567 A7 2.13832 0.00016 -0.00028 0.00138 0.00110 2.13942 A8 2.16578 -0.00019 0.00046 -0.00209 -0.00163 2.16415 A9 1.97901 0.00003 -0.00029 0.00091 0.00061 1.97961 A10 2.14943 -0.00025 -0.00097 0.00474 0.00376 2.15319 A11 2.01001 0.00015 0.00051 -0.00237 -0.00185 2.00816 A12 2.12354 0.00010 0.00053 -0.00266 -0.00213 2.12141 A13 2.22972 0.00025 -0.00022 0.00163 0.00136 2.23108 A14 1.93384 -0.00023 0.00021 -0.00100 -0.00084 1.93299 A15 2.11920 0.00001 0.00016 -0.00020 -0.00009 2.11911 A16 2.24761 0.00003 0.00028 -0.00004 0.00010 2.24772 A17 1.89777 0.00006 -0.00007 0.00121 0.00100 1.89876 A18 2.13631 -0.00002 0.00021 0.00012 0.00019 2.13650 A19 2.03513 -0.00006 -0.00029 0.00079 0.00050 2.03563 A20 2.04485 -0.00004 0.00015 -0.00060 -0.00045 2.04441 A21 1.87741 0.00014 -0.00006 0.00082 0.00076 1.87816 A22 1.93831 -0.00007 0.00004 -0.00043 -0.00039 1.93793 A23 1.80049 -0.00008 0.00002 -0.00044 -0.00042 1.80007 A24 1.93701 -0.00001 -0.00001 0.00003 0.00002 1.93703 A25 1.95250 0.00001 -0.00002 0.00013 0.00010 1.95260 A26 1.95250 0.00002 0.00003 -0.00011 -0.00008 1.95242 A27 1.79427 -0.00006 0.00003 -0.00036 -0.00032 1.79395 A28 1.89352 0.00012 -0.00009 0.00081 0.00073 1.89425 A29 1.92777 -0.00010 0.00003 -0.00051 -0.00048 1.92729 A30 1.95532 0.00001 -0.00001 0.00011 0.00010 1.95542 A31 1.95468 0.00002 0.00006 -0.00016 -0.00010 1.95458 A32 1.93291 0.00000 -0.00002 0.00008 0.00007 1.93297 D1 3.13230 -0.00001 -0.00218 0.00533 0.00315 3.13544 D2 0.01702 0.00002 0.00020 -0.00014 0.00006 0.01708 D3 0.00699 -0.00003 0.00033 -0.00005 0.00028 0.00727 D4 -3.10828 0.00001 0.00271 -0.00551 -0.00281 -3.11109 D5 0.91557 -0.00035 0.00359 -0.01708 -0.01349 0.90207 D6 -2.24728 -0.00011 0.00943 -0.03243 -0.02300 -2.27029 D7 -2.24141 -0.00034 0.00122 -0.01199 -0.01078 -2.25219 D8 0.87893 -0.00010 0.00706 -0.02735 -0.02029 0.85864 D9 1.76851 -0.00051 -0.01099 0.01136 0.00037 1.76888 D10 -1.43172 0.00074 0.00074 0.03655 0.03730 -1.39442 D11 -1.34895 -0.00049 -0.00881 0.00635 -0.00246 -1.35142 D12 1.73400 0.00076 0.00293 0.03154 0.03446 1.76847 D13 -0.01750 -0.00009 0.00619 -0.02317 -0.01697 -0.03446 D14 -3.13648 -0.00034 -0.00002 -0.00685 -0.00687 3.13983 D15 3.13788 -0.00003 0.01260 -0.04205 -0.02945 3.10843 D16 0.01889 -0.00028 0.00638 -0.02573 -0.01935 -0.00046 D17 2.99270 -0.00076 -0.00360 -0.02662 -0.03022 2.96247 D18 -0.18029 0.00041 0.00910 -0.01091 -0.00180 -0.18210 D19 -0.13624 -0.00071 0.00229 -0.04397 -0.04169 -0.17792 D20 2.97396 0.00046 0.01498 -0.02826 -0.01327 2.96069 D21 3.12953 -0.00054 -0.01141 0.01090 -0.00050 3.12904 D22 -0.04115 0.00056 0.00035 0.02550 0.02584 -0.01531 D23 -3.13783 -0.00058 -0.00916 0.00019 -0.00898 3.13638 D24 -0.05037 0.00057 0.00167 0.02344 0.02511 -0.02526 D25 2.87016 -0.00002 -0.00038 0.00138 0.00100 2.87116 D26 -1.33972 0.00001 -0.00042 0.00169 0.00127 -1.33845 D27 0.78190 0.00003 -0.00048 0.00200 0.00152 0.78342 D28 -1.55116 0.00003 -0.00128 0.00643 0.00515 -1.54601 D29 0.57161 0.00007 -0.00130 0.00673 0.00543 0.57704 D30 2.66594 0.00001 -0.00124 0.00614 0.00490 2.67085 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.113245 0.001800 NO RMS Displacement 0.037210 0.001200 NO Predicted change in Energy=-7.952492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778374 2.184765 -0.092879 2 6 0 -2.007609 1.722652 0.153174 3 6 0 0.622466 0.199554 -0.556430 4 6 0 0.454426 1.391709 0.027367 5 1 0 -2.901780 2.346395 0.057716 6 1 0 -0.169283 -0.288826 -1.146698 7 6 0 1.867776 -0.589707 -0.478320 8 6 0 -2.304354 0.340956 0.605484 9 8 0 2.043568 -1.734295 -0.826757 10 8 0 -2.562535 -0.051325 1.716619 11 8 0 2.890550 0.162038 0.068692 12 8 0 -2.272161 -0.500306 -0.486332 13 6 0 -2.533757 -1.910346 -0.245155 14 1 0 -1.577520 -2.389173 -0.009755 15 1 0 -3.250993 -2.043084 0.572788 16 1 0 -2.938239 -2.255659 -1.202256 17 6 0 4.175344 -0.498793 0.220055 18 1 0 4.860456 0.338694 0.386141 19 1 0 4.123795 -1.165108 1.086498 20 1 0 4.425885 -1.060179 -0.687097 21 1 0 -0.620467 3.227214 -0.398400 22 1 0 1.255830 1.862894 0.614162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336080 0.000000 3 C 2.473518 3.121003 0.000000 4 C 1.470780 2.487362 1.338017 0.000000 5 H 2.134867 1.094399 4.172099 3.489480 0.000000 6 H 2.756842 3.019132 1.101725 2.142811 3.982656 7 C 3.853358 4.556797 1.476425 2.485817 5.626428 8 C 2.493182 1.483821 3.152191 3.008183 2.163042 9 O 4.884769 5.415052 2.415033 3.609266 6.472310 10 O 3.384909 2.428848 3.920959 3.746728 2.935321 11 O 4.192676 5.141460 2.352954 2.729193 6.190527 12 O 3.097710 2.328196 2.978856 3.358256 2.965824 13 C 4.458081 3.692448 3.809241 4.461734 4.283341 14 H 4.643969 4.137467 3.440974 4.292464 4.917705 15 H 4.942839 3.987837 4.616085 5.081871 4.433370 16 H 5.060938 4.304674 4.373075 5.130832 4.771557 17 C 5.642582 6.570251 3.703182 4.178080 7.629360 18 H 5.952633 7.009988 4.343773 4.544300 8.024403 19 H 6.053415 6.841372 4.101320 4.596013 7.921348 20 H 6.161741 7.059748 4.008740 4.721726 8.115058 21 H 1.097715 2.119458 3.276672 2.169275 2.487625 22 H 2.177497 3.298820 2.130289 1.099360 4.222456 6 7 8 9 10 6 H 0.000000 7 C 2.164917 0.000000 8 C 2.832896 4.409924 0.000000 9 O 2.662415 1.209295 5.026172 0.000000 10 O 3.739338 4.973456 1.206301 5.524250 0.000000 11 O 3.323105 1.382176 5.225627 2.261701 5.700642 12 O 2.214251 4.140910 1.378703 4.501571 2.266913 13 C 3.005470 4.601298 2.417555 4.617484 2.702840 14 H 2.772585 3.915060 2.891438 3.769434 3.068576 15 H 3.940938 5.423922 2.565315 5.485112 2.397796 16 H 3.396857 5.137826 3.226786 5.023069 3.676966 17 C 4.559373 2.412646 6.545244 2.677078 6.916570 18 H 5.295437 3.250439 7.168167 3.701792 7.551363 19 H 4.917881 2.805239 6.619720 2.883030 6.807685 20 H 4.682070 2.609378 6.995002 2.479793 7.458796 21 H 3.622990 4.557041 3.489089 5.647756 4.358182 22 H 3.124336 2.753769 3.871857 3.954307 4.411299 11 12 13 14 15 11 O 0.000000 12 O 5.234533 0.000000 13 C 5.815186 1.454239 0.000000 14 H 5.145725 2.068205 1.095024 0.000000 15 H 6.544863 2.111874 1.095937 1.805449 0.000000 16 H 6.437030 2.009346 1.094938 1.814233 1.814879 17 C 1.452688 6.486086 6.871749 6.059851 7.593401 18 H 2.003125 7.234595 7.754425 7.003252 8.455963 19 H 2.078013 6.619971 6.830204 5.933389 7.444611 20 H 2.102923 6.724402 7.025291 6.185943 7.841420 21 H 4.684092 4.078018 5.484404 5.710587 5.969833 22 H 2.421313 4.386630 5.416340 5.147545 5.964044 16 17 18 19 20 16 H 0.000000 17 C 7.464088 0.000000 18 H 8.370981 1.094691 0.000000 19 H 7.503334 1.094238 1.815101 0.000000 20 H 7.478294 1.095832 1.815912 1.802195 0.000000 21 H 6.006676 6.104541 6.244963 6.633659 6.628027 22 H 6.152403 3.775771 3.920268 4.197275 4.504095 21 22 21 H 0.000000 22 H 2.531233 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976486 -2.069207 -0.488197 2 6 0 2.174704 -1.521634 -0.265608 3 6 0 -0.636179 -0.194563 -0.545741 4 6 0 -0.308902 -1.433610 -0.161110 5 1 0 3.110768 -2.029241 -0.518254 6 1 0 0.052813 0.452264 -1.112046 7 6 0 -1.937298 0.441986 -0.259860 8 6 0 2.381267 -0.194950 0.366031 9 8 0 -2.247385 1.599965 -0.418993 10 8 0 2.698043 0.060152 1.501697 11 8 0 -2.834977 -0.481938 0.241085 12 8 0 2.176790 0.784961 -0.582012 13 6 0 2.327488 2.165894 -0.151749 14 1 0 1.355389 2.504521 0.221658 15 1 0 3.097970 2.254821 0.622542 16 1 0 2.613552 2.683795 -1.073072 17 6 0 -4.157058 0.013679 0.582802 18 1 0 -4.745087 -0.905471 0.670751 19 1 0 -4.091788 0.551849 1.533313 20 1 0 -4.536274 0.669174 -0.209264 21 1 0 0.889199 -3.068379 -0.934310 22 1 0 -1.009357 -2.064019 0.405051 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5660844 0.4963541 0.4183612 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4524104949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001535 -0.001023 -0.001105 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224243296510 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9943 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 -0.000209051 -0.002486702 0.000685924 2 6 -0.000195956 0.000488218 -0.000853670 3 6 0.000937302 0.001016065 -0.000736948 4 6 0.000510782 0.001228443 -0.001010088 5 1 -0.000113418 0.000224241 0.000233205 6 1 0.000015346 -0.000085005 -0.000076343 7 6 -0.000552270 -0.000712470 0.001116570 8 6 0.000780561 0.000277536 0.000895650 9 8 0.000074192 0.000257597 -0.000132570 10 8 -0.000657243 0.000054604 -0.000198955 11 8 0.000132687 0.000212785 -0.000418334 12 8 -0.000713342 -0.000185045 -0.000138596 13 6 -0.000011829 -0.000096876 -0.000014168 14 1 -0.000022944 -0.000047984 0.000071492 15 1 0.000045968 0.000003655 -0.000015711 16 1 0.000012051 -0.000005588 -0.000025646 17 6 -0.000108489 -0.000022769 0.000013521 18 1 -0.000009168 0.000009284 0.000012051 19 1 -0.000000709 -0.000036661 -0.000022139 20 1 -0.000030398 0.000009558 0.000056230 21 1 0.000088412 -0.000045874 0.000339980 22 1 0.000027517 -0.000057011 0.000218545 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486702 RMS 0.000525233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001345109 RMS 0.000352973 Search for a local minimum. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.58D-05 DEPred=-7.95D-05 R= 3.24D-01 Trust test= 3.24D-01 RLast= 9.89D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00559 0.00976 0.00995 0.01006 0.01322 Eigenvalues --- 0.01506 0.01871 0.01960 0.02069 0.02241 Eigenvalues --- 0.02476 0.02790 0.03419 0.04052 0.05176 Eigenvalues --- 0.10258 0.10275 0.10904 0.10909 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16049 0.21867 Eigenvalues --- 0.24866 0.24997 0.25000 0.25000 0.25045 Eigenvalues --- 0.25247 0.31384 0.33493 0.33763 0.33829 Eigenvalues --- 0.33936 0.34140 0.34151 0.34233 0.34249 Eigenvalues --- 0.34278 0.34322 0.34341 0.35122 0.37708 Eigenvalues --- 0.37915 0.48753 0.49396 0.51701 0.56747 Eigenvalues --- 1.00311 1.017481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.71429935D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.56361 0.34782 0.08857 Iteration 1 RMS(Cart)= 0.01516035 RMS(Int)= 0.00007833 Iteration 2 RMS(Cart)= 0.00013890 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000944 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52482 -0.00043 -0.00018 0.00022 0.00005 2.52488 R2 2.77937 -0.00092 -0.00040 -0.00010 -0.00049 2.77888 R3 2.07438 -0.00013 0.00006 -0.00028 -0.00022 2.07416 R4 5.89784 -0.00036 0.00000 0.00000 0.00000 5.89784 R5 2.06811 0.00020 -0.00008 0.00042 0.00034 2.06846 R6 2.80402 -0.00006 0.00034 -0.00046 -0.00012 2.80390 R7 2.52848 -0.00063 -0.00014 -0.00009 -0.00023 2.52826 R8 2.08196 0.00007 0.00001 0.00009 0.00010 2.08206 R9 2.79004 -0.00023 -0.00033 -0.00004 -0.00037 2.78967 R10 5.95678 0.00135 0.00000 0.00000 0.00000 5.95678 R11 2.07749 0.00011 -0.00005 0.00024 0.00020 2.07768 R12 2.28524 -0.00019 0.00002 -0.00015 -0.00012 2.28511 R13 2.61193 -0.00006 -0.00012 0.00005 -0.00007 2.61187 R14 2.27958 -0.00006 -0.00003 0.00002 -0.00002 2.27956 R15 2.60537 0.00028 -0.00004 0.00038 0.00034 2.60571 R16 2.74518 -0.00011 0.00001 -0.00019 -0.00018 2.74500 R17 2.74811 0.00014 0.00000 0.00019 0.00019 2.74830 R18 2.06930 0.00002 0.00003 -0.00002 0.00001 2.06931 R19 2.07102 -0.00004 -0.00002 -0.00004 -0.00006 2.07096 R20 2.06913 0.00002 0.00000 0.00003 0.00003 2.06916 R21 2.06867 0.00000 -0.00001 0.00001 0.00000 2.06867 R22 2.06781 0.00000 0.00002 -0.00002 0.00000 2.06781 R23 2.07082 -0.00006 0.00000 -0.00009 -0.00009 2.07073 A1 2.17683 0.00130 0.00000 0.00000 0.00001 2.17684 A2 2.10838 -0.00057 -0.00021 0.00051 0.00029 2.10867 A3 1.99791 -0.00074 0.00018 -0.00058 -0.00042 1.99749 A4 2.13947 0.00004 0.00071 -0.00093 -0.00024 2.13924 A5 2.16784 -0.00018 -0.00201 0.00229 0.00029 2.16813 A6 1.97567 0.00013 0.00126 -0.00149 -0.00024 1.97543 A7 2.13942 0.00011 -0.00055 0.00098 0.00043 2.13985 A8 2.16415 -0.00004 0.00083 -0.00104 -0.00021 2.16394 A9 1.97961 -0.00007 -0.00034 0.00006 -0.00028 1.97933 A10 2.15319 -0.00054 -0.00189 0.00275 0.00087 2.15406 A11 2.00816 0.00031 0.00094 -0.00110 -0.00018 2.00799 A12 2.12141 0.00025 0.00106 -0.00146 -0.00041 2.12100 A13 2.23108 0.00010 -0.00065 0.00096 0.00035 2.23143 A14 1.93299 -0.00010 0.00042 -0.00080 -0.00034 1.93265 A15 2.11911 -0.00001 0.00008 -0.00013 -0.00001 2.11910 A16 2.24772 -0.00018 0.00003 -0.00057 -0.00055 2.24717 A17 1.89876 0.00051 -0.00045 0.00133 0.00087 1.89963 A18 2.13650 -0.00036 -0.00003 -0.00094 -0.00097 2.13553 A19 2.03563 -0.00020 -0.00029 -0.00018 -0.00047 2.03516 A20 2.04441 0.00001 0.00023 -0.00023 0.00000 2.04441 A21 1.87816 0.00009 -0.00035 0.00077 0.00042 1.87859 A22 1.93793 -0.00003 0.00018 -0.00035 -0.00017 1.93776 A23 1.80007 0.00000 0.00019 -0.00026 -0.00007 1.80000 A24 1.93703 -0.00007 -0.00001 -0.00026 -0.00027 1.93675 A25 1.95260 0.00000 -0.00005 0.00012 0.00006 1.95267 A26 1.95242 0.00002 0.00004 0.00002 0.00006 1.95248 A27 1.79395 -0.00001 0.00015 -0.00020 -0.00005 1.79390 A28 1.89425 0.00002 -0.00034 0.00050 0.00016 1.89441 A29 1.92729 -0.00002 0.00022 -0.00038 -0.00017 1.92713 A30 1.95542 0.00002 -0.00005 0.00014 0.00010 1.95551 A31 1.95458 0.00003 0.00006 0.00006 0.00012 1.95470 A32 1.93297 -0.00003 -0.00003 -0.00012 -0.00015 1.93282 D1 3.13544 -0.00028 -0.00193 -0.00659 -0.00851 3.12693 D2 0.01708 0.00003 0.00002 0.00051 0.00053 0.01761 D3 0.00727 -0.00005 -0.00004 0.00026 0.00023 0.00750 D4 -3.11109 0.00027 0.00191 0.00736 0.00928 -3.10181 D5 0.90207 -0.00025 0.00680 -0.00853 -0.00173 0.90034 D6 -2.27029 0.00032 0.01243 -0.00138 0.01105 -2.25923 D7 -2.25219 -0.00047 0.00501 -0.01499 -0.00997 -2.26216 D8 0.85864 0.00010 0.01064 -0.00783 0.00281 0.86145 D9 1.76888 0.00027 -0.00294 0.00870 0.00575 1.77463 D10 -1.39442 -0.00068 -0.01609 -0.00074 -0.01683 -1.41125 D11 -1.35142 0.00055 -0.00116 0.01520 0.01405 -1.33737 D12 1.76847 -0.00039 -0.01430 0.00577 -0.00853 1.75994 D13 -0.03446 0.00041 0.00897 -0.00284 0.00613 -0.02834 D14 3.13983 -0.00019 0.00299 -0.01046 -0.00747 3.13237 D15 3.10843 0.00085 0.01604 0.00176 0.01779 3.12622 D16 -0.00046 0.00025 0.01006 -0.00587 0.00420 0.00374 D17 2.96247 -0.00013 0.01228 -0.02471 -0.01243 2.95004 D18 -0.18210 -0.00050 0.00309 -0.01564 -0.01255 -0.19464 D19 -0.17792 0.00027 0.01877 -0.02050 -0.00172 -0.17965 D20 2.96069 -0.00009 0.00958 -0.01142 -0.00184 2.95885 D21 3.12904 0.00006 -0.00267 -0.00028 -0.00295 3.12608 D22 -0.01531 -0.00028 -0.01119 0.00812 -0.00306 -0.01837 D23 3.13638 0.00045 0.00160 0.00902 0.01062 -3.13619 D24 -0.02526 -0.00042 -0.01054 0.00031 -0.01022 -0.03548 D25 2.87116 0.00002 -0.00053 0.00145 0.00092 2.87208 D26 -1.33845 0.00004 -0.00066 0.00173 0.00107 -1.33738 D27 0.78342 0.00000 -0.00079 0.00167 0.00089 0.78430 D28 -1.54601 0.00007 -0.00257 0.00531 0.00273 -1.54327 D29 0.57704 0.00002 -0.00270 0.00527 0.00257 0.57961 D30 2.67085 0.00003 -0.00245 0.00496 0.00251 2.67336 Item Value Threshold Converged? Maximum Force 0.000802 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.062607 0.001800 NO RMS Displacement 0.015128 0.001200 NO Predicted change in Energy=-3.795845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776895 2.184772 -0.097393 2 6 0 -2.002395 1.716218 0.155166 3 6 0 0.631217 0.206489 -0.569722 4 6 0 0.460291 1.397843 0.014593 5 1 0 -2.899452 2.338052 0.073189 6 1 0 -0.159397 -0.284347 -1.159572 7 6 0 1.873945 -0.585359 -0.481070 8 6 0 -2.289999 0.332802 0.607922 9 8 0 2.047993 -1.733334 -0.818856 10 8 0 -2.545360 -0.060207 1.719443 11 8 0 2.896905 0.168722 0.062277 12 8 0 -2.281545 -0.504972 -0.487240 13 6 0 -2.552097 -1.913578 -0.246958 14 1 0 -1.597347 -2.401548 -0.024632 15 1 0 -3.260234 -2.042554 0.579429 16 1 0 -2.971369 -2.252471 -1.199999 17 6 0 4.178238 -0.495512 0.226608 18 1 0 4.865806 0.340972 0.387536 19 1 0 4.119961 -1.152949 1.099386 20 1 0 4.430771 -1.067011 -0.673589 21 1 0 -0.624841 3.230402 -0.394479 22 1 0 1.258828 1.867640 0.606580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336106 0.000000 3 C 2.473758 3.121003 0.000000 4 C 1.470519 2.487156 1.337896 0.000000 5 H 2.134910 1.094581 4.174029 3.489312 0.000000 6 H 2.757912 3.021165 1.101777 2.142998 3.988055 7 C 3.853283 4.552809 1.476231 2.485396 5.624843 8 C 2.493341 1.483760 3.152191 3.008396 2.162961 9 O 4.883857 5.408675 2.415002 3.608283 6.469091 10 O 3.386487 2.428469 3.924544 3.750514 2.930389 11 O 4.193657 5.138727 2.352486 2.729487 6.189012 12 O 3.106554 2.329012 2.999527 3.374937 2.962883 13 C 4.468802 3.693142 3.838274 4.484239 4.277793 14 H 4.659696 4.141544 3.473539 4.320970 4.916183 15 H 4.949278 3.986292 4.639195 5.098792 4.424495 16 H 5.071547 4.304170 4.407080 5.155222 4.764356 17 C 5.642893 6.564836 3.702473 4.177664 7.625373 18 H 5.956075 7.008387 4.343520 4.545836 8.024112 19 H 6.045813 6.826926 4.099430 4.590915 7.906473 20 H 6.166513 7.058245 4.008641 4.723750 8.116914 21 H 1.097598 2.119556 3.279091 2.168668 2.487741 22 H 2.177227 3.295797 2.130024 1.099463 4.218659 6 7 8 9 10 6 H 0.000000 7 C 2.164591 0.000000 8 C 2.836261 4.400836 0.000000 9 O 2.662371 1.209230 5.012264 0.000000 10 O 3.745903 4.964705 1.206293 5.508285 0.000000 11 O 3.322524 1.382140 5.218106 2.261607 5.693580 12 O 2.237011 4.156272 1.378883 4.512619 2.266465 13 C 3.035173 4.626967 2.417797 4.639006 2.702177 14 H 2.799702 3.944204 2.890772 3.790224 3.069593 15 H 3.966183 5.441312 2.566025 5.498008 2.395908 16 H 3.432541 5.174282 3.227458 5.060510 3.675683 17 C 4.558636 2.412187 6.532197 2.676405 6.901073 18 H 5.295019 3.250199 7.159203 3.701107 7.540577 19 H 4.916326 2.804387 6.598226 2.882630 6.782702 20 H 4.681707 2.608909 6.983588 2.478451 7.443565 21 H 3.627046 4.561958 3.489075 5.653566 4.357197 22 H 3.124372 2.752918 3.866511 3.952425 4.407596 11 12 13 14 15 11 O 0.000000 12 O 5.250921 0.000000 13 C 5.841508 1.454340 0.000000 14 H 5.178044 2.068607 1.095030 0.000000 15 H 6.562587 2.111818 1.095906 1.805259 0.000000 16 H 6.472415 2.009387 1.094954 1.814290 1.814903 17 C 1.452592 6.499112 6.894388 6.087156 7.605832 18 H 2.003006 7.250205 7.778872 7.033039 8.470569 19 H 2.078046 6.626955 6.848909 5.959028 7.451780 20 H 2.102684 6.738382 7.046924 6.208086 7.853235 21 H 4.688838 4.087333 5.495144 5.727252 5.974768 22 H 2.421959 4.399996 5.435926 5.175145 5.975975 16 17 18 19 20 16 H 0.000000 17 C 7.499266 0.000000 18 H 8.406397 1.094692 0.000000 19 H 7.535455 1.094240 1.815163 0.000000 20 H 7.514925 1.095782 1.815945 1.802063 0.000000 21 H 6.018052 6.110462 6.253603 6.630124 6.641149 22 H 6.175241 3.775158 3.922879 4.189618 4.506909 21 22 21 H 0.000000 22 H 2.531293 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969533 -2.073820 -0.486913 2 6 0 2.166131 -1.525523 -0.257340 3 6 0 -0.642938 -0.199167 -0.558290 4 6 0 -0.317955 -1.437690 -0.170462 5 1 0 3.104112 -2.037142 -0.495136 6 1 0 0.047573 0.445930 -1.124821 7 6 0 -1.938369 0.444530 -0.263726 8 6 0 2.368567 -0.197614 0.372915 9 8 0 -2.241393 1.605417 -0.414576 10 8 0 2.683060 0.059018 1.508863 11 8 0 -2.840250 -0.476522 0.234857 12 8 0 2.191994 0.780486 -0.582835 13 6 0 2.356988 2.161324 -0.157194 14 1 0 1.385643 2.515630 0.203427 15 1 0 3.119527 2.243013 0.625666 16 1 0 2.661104 2.670689 -1.077512 17 6 0 -4.156223 0.026997 0.587999 18 1 0 -4.750941 -0.888129 0.672894 19 1 0 -4.081186 0.557962 1.541837 20 1 0 -4.534746 0.691106 -0.197124 21 1 0 0.885239 -3.077314 -0.923508 22 1 0 -1.018000 -2.063152 0.401861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5611456 0.4957379 0.4179725 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.2765671212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000677 0.000496 0.001701 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224281291967 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9943 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 -0.000113621 -0.002045266 0.000778753 2 6 0.000661676 0.000529869 -0.000302427 3 6 0.000403689 0.000543912 -0.000407974 4 6 0.000259444 0.000747557 -0.000377857 5 1 -0.000117523 0.000041013 0.000011813 6 1 0.000071514 0.000096515 -0.000189644 7 6 -0.000323584 -0.000492894 0.000709978 8 6 -0.001460773 0.000303474 0.000107795 9 8 0.000035969 0.000155209 -0.000110533 10 8 0.000186533 -0.000029858 0.000117508 11 8 0.000125913 0.000199977 -0.000324094 12 8 0.000036726 -0.000114730 -0.000045332 13 6 0.000122502 -0.000021146 0.000021517 14 1 -0.000025793 -0.000022498 0.000041185 15 1 0.000009581 0.000017890 -0.000004333 16 1 0.000025381 0.000033696 -0.000017647 17 6 -0.000030112 -0.000003965 0.000031137 18 1 0.000006000 0.000001834 0.000011179 19 1 0.000000474 -0.000026953 -0.000014747 20 1 0.000003093 -0.000004761 0.000023554 21 1 -0.000003186 -0.000029710 0.000012953 22 1 0.000126096 0.000120834 -0.000072783 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045266 RMS 0.000398640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001171749 RMS 0.000256838 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.80D-05 DEPred=-3.80D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 5.0454D-01 1.3375D-01 Trust test= 1.00D+00 RLast= 4.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00376 0.00975 0.00994 0.01002 0.01509 Eigenvalues --- 0.01729 0.01931 0.01984 0.02086 0.02239 Eigenvalues --- 0.02776 0.02925 0.03555 0.04066 0.05751 Eigenvalues --- 0.10259 0.10274 0.10899 0.10909 0.15949 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16024 0.16074 0.21869 Eigenvalues --- 0.24609 0.24994 0.25000 0.25003 0.25045 Eigenvalues --- 0.25091 0.31104 0.33490 0.33724 0.33808 Eigenvalues --- 0.33935 0.34139 0.34149 0.34233 0.34249 Eigenvalues --- 0.34278 0.34295 0.34322 0.35093 0.37721 Eigenvalues --- 0.37916 0.48767 0.49330 0.51680 0.56765 Eigenvalues --- 1.00252 1.017691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.69531609D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.76200 0.07279 0.14132 0.02390 Iteration 1 RMS(Cart)= 0.02013278 RMS(Int)= 0.00020149 Iteration 2 RMS(Cart)= 0.00036142 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000702 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52488 -0.00049 -0.00008 0.00013 0.00006 2.52493 R2 2.77888 -0.00068 -0.00003 -0.00038 -0.00041 2.77847 R3 2.07416 -0.00003 0.00008 -0.00039 -0.00032 2.07384 R4 5.89784 -0.00035 0.00000 0.00000 0.00000 5.89784 R5 2.06846 0.00012 -0.00011 0.00076 0.00065 2.06911 R6 2.80390 -0.00014 0.00015 -0.00083 -0.00068 2.80322 R7 2.52826 -0.00037 0.00000 -0.00012 -0.00012 2.52814 R8 2.08206 0.00001 -0.00002 0.00012 0.00010 2.08215 R9 2.78967 -0.00004 -0.00003 -0.00009 -0.00012 2.78955 R10 5.95678 0.00106 0.00000 0.00000 0.00000 5.95678 R11 2.07768 0.00010 -0.00006 0.00053 0.00046 2.07815 R12 2.28511 -0.00011 0.00004 -0.00025 -0.00021 2.28490 R13 2.61187 0.00006 -0.00003 0.00018 0.00015 2.61202 R14 2.27956 0.00008 -0.00001 0.00008 0.00007 2.27964 R15 2.60571 0.00007 -0.00010 0.00053 0.00043 2.60614 R16 2.74500 0.00000 0.00005 -0.00019 -0.00014 2.74486 R17 2.74830 -0.00003 -0.00005 0.00016 0.00011 2.74842 R18 2.06931 0.00000 0.00001 -0.00003 -0.00002 2.06928 R19 2.07096 -0.00001 0.00001 -0.00007 -0.00007 2.07089 R20 2.06916 0.00000 -0.00001 0.00002 0.00002 2.06918 R21 2.06867 0.00001 0.00000 0.00003 0.00003 2.06870 R22 2.06781 0.00000 0.00001 -0.00001 -0.00001 2.06781 R23 2.07073 -0.00002 0.00002 -0.00014 -0.00012 2.07061 A1 2.17684 0.00117 0.00000 0.00000 0.00000 2.17684 A2 2.10867 -0.00058 -0.00015 0.00054 0.00039 2.10906 A3 1.99749 -0.00059 0.00017 -0.00065 -0.00049 1.99700 A4 2.13924 0.00012 0.00031 -0.00088 -0.00057 2.13866 A5 2.16813 -0.00017 -0.00080 0.00257 0.00177 2.16990 A6 1.97543 0.00004 0.00052 -0.00186 -0.00134 1.97409 A7 2.13985 0.00000 -0.00030 0.00106 0.00075 2.14060 A8 2.16394 0.00001 0.00035 -0.00118 -0.00084 2.16310 A9 1.97933 -0.00001 -0.00005 0.00004 -0.00002 1.97931 A10 2.15406 -0.00061 -0.00089 0.00355 0.00266 2.15671 A11 2.00799 0.00030 0.00038 -0.00154 -0.00117 2.00682 A12 2.12100 0.00031 0.00049 -0.00187 -0.00139 2.11961 A13 2.23143 0.00004 -0.00032 0.00118 0.00082 2.23225 A14 1.93265 -0.00005 0.00023 -0.00107 -0.00087 1.93179 A15 2.11910 0.00001 0.00003 -0.00016 -0.00016 2.11894 A16 2.24717 -0.00010 0.00013 -0.00083 -0.00070 2.24647 A17 1.89963 0.00014 -0.00038 0.00217 0.00179 1.90142 A18 2.13553 -0.00003 0.00021 -0.00097 -0.00076 2.13477 A19 2.03516 -0.00005 0.00001 -0.00032 -0.00031 2.03485 A20 2.04441 -0.00005 0.00008 -0.00045 -0.00037 2.04405 A21 1.87859 0.00007 -0.00023 0.00121 0.00098 1.87957 A22 1.93776 -0.00003 0.00011 -0.00057 -0.00046 1.93729 A23 1.80000 -0.00006 0.00009 -0.00059 -0.00050 1.79949 A24 1.93675 -0.00002 0.00006 -0.00043 -0.00037 1.93639 A25 1.95267 0.00001 -0.00003 0.00024 0.00021 1.95287 A26 1.95248 0.00003 0.00000 0.00017 0.00017 1.95265 A27 1.79390 0.00001 0.00007 -0.00013 -0.00006 1.79383 A28 1.89441 0.00001 -0.00016 0.00055 0.00039 1.89480 A29 1.92713 0.00001 0.00012 -0.00034 -0.00022 1.92691 A30 1.95551 0.00000 -0.00004 0.00019 0.00015 1.95566 A31 1.95470 0.00000 -0.00001 0.00010 0.00009 1.95479 A32 1.93282 -0.00003 0.00002 -0.00034 -0.00032 1.93250 D1 3.12693 0.00009 0.00136 -0.00536 -0.00400 3.12293 D2 0.01761 0.00006 -0.00012 0.00159 0.00147 0.01908 D3 0.00750 -0.00003 -0.00008 0.00096 0.00088 0.00838 D4 -3.10181 -0.00005 -0.00156 0.00791 0.00635 -3.09546 D5 0.90034 -0.00021 0.00289 -0.01047 -0.00758 0.89276 D6 -2.25923 -0.00007 0.00181 -0.00159 0.00022 -2.25901 D7 -2.26216 -0.00011 0.00424 -0.01642 -0.01218 -2.27434 D8 0.86145 0.00003 0.00317 -0.00754 -0.00438 0.85707 D9 1.77463 -0.00013 -0.00218 0.00516 0.00298 1.77761 D10 -1.41125 0.00026 -0.00211 0.01492 0.01281 -1.39844 D11 -1.33737 -0.00015 -0.00354 0.01152 0.00798 -1.32938 D12 1.75994 0.00024 -0.00346 0.02128 0.01782 1.77776 D13 -0.02834 0.00022 0.00177 0.00059 0.00235 -0.02598 D14 3.13237 0.00007 0.00291 -0.00886 -0.00594 3.12642 D15 3.12622 0.00033 0.00149 0.00919 0.01068 3.13690 D16 0.00374 0.00018 0.00263 -0.00025 0.00238 0.00612 D17 2.95004 -0.00001 0.00771 -0.02568 -0.01797 2.93207 D18 -0.19464 -0.00032 0.00391 -0.04084 -0.03693 -0.23158 D19 -0.17965 0.00010 0.00745 -0.01779 -0.01034 -0.18998 D20 2.95885 -0.00022 0.00365 -0.03295 -0.02930 2.92955 D21 3.12608 0.00008 0.00001 0.00927 0.00927 3.13535 D22 -0.01837 -0.00021 -0.00352 -0.00475 -0.00826 -0.02663 D23 -3.13619 -0.00026 -0.00167 -0.00223 -0.00390 -3.14009 D24 -0.03548 0.00010 -0.00160 0.00678 0.00518 -0.03031 D25 2.87208 0.00002 -0.00041 0.00325 0.00284 2.87491 D26 -1.33738 0.00003 -0.00049 0.00364 0.00315 -1.33423 D27 0.78430 0.00000 -0.00049 0.00336 0.00287 0.78717 D28 -1.54327 0.00004 -0.00159 0.00936 0.00777 -1.53551 D29 0.57961 0.00004 -0.00160 0.00926 0.00766 0.58727 D30 2.67336 0.00003 -0.00149 0.00884 0.00735 2.68071 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.081476 0.001800 NO RMS Displacement 0.020162 0.001200 NO Predicted change in Energy=-1.762909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777080 2.186282 -0.091576 2 6 0 -2.004425 1.719307 0.155043 3 6 0 0.627947 0.203240 -0.561071 4 6 0 0.457786 1.396096 0.020255 5 1 0 -2.899386 2.345227 0.076776 6 1 0 -0.161735 -0.288177 -1.151780 7 6 0 1.865962 -0.594220 -0.458887 8 6 0 -2.298885 0.335784 0.601856 9 8 0 2.034354 -1.748440 -0.777298 10 8 0 -2.562836 -0.058823 1.710843 11 8 0 2.898785 0.170665 0.049803 12 8 0 -2.273309 -0.503106 -0.492473 13 6 0 -2.542841 -1.912266 -0.253932 14 1 0 -1.591375 -2.396467 -0.010362 15 1 0 -3.267371 -2.041547 0.558025 16 1 0 -2.941137 -2.254913 -1.214606 17 6 0 4.180476 -0.493188 0.212215 18 1 0 4.872225 0.344898 0.344420 19 1 0 4.132652 -1.130436 1.100462 20 1 0 4.419156 -1.085964 -0.677869 21 1 0 -0.620901 3.233920 -0.378660 22 1 0 1.254960 1.862196 0.617435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336137 0.000000 3 C 2.475274 3.121002 0.000000 4 C 1.470305 2.486990 1.337834 0.000000 5 H 2.134897 1.094923 4.175767 3.489219 0.000000 6 H 2.761454 3.022132 1.101828 2.143419 3.992355 7 C 3.853801 4.550737 1.476166 2.484732 5.624573 8 C 2.494209 1.483402 3.152191 3.010275 2.161983 9 O 4.884303 5.404282 2.415325 3.606905 6.467561 10 O 3.387940 2.427773 3.925731 3.754869 2.926243 11 O 4.194602 5.143037 2.351794 2.731488 6.192595 12 O 3.103583 2.330385 2.986790 3.365820 2.971367 13 C 4.465687 3.693977 3.824080 4.474841 4.285176 14 H 4.655240 4.139753 3.462245 4.310862 4.919568 15 H 4.949552 3.987662 4.633027 5.097390 4.428408 16 H 5.066414 4.306714 4.382691 5.138816 4.778148 17 C 5.643511 6.568972 3.701817 4.179074 7.628852 18 H 5.957805 7.015210 4.342105 4.549436 8.029376 19 H 6.043760 6.832171 4.101505 4.588556 7.910608 20 H 6.168647 7.058731 4.006115 4.726568 8.118104 21 H 1.097431 2.119677 3.282973 2.168016 2.487708 22 H 2.176446 3.295119 2.129355 1.099708 4.217134 6 7 8 9 10 6 H 0.000000 7 C 2.164560 0.000000 8 C 2.834073 4.397275 0.000000 9 O 2.663722 1.209118 5.002301 0.000000 10 O 3.743327 4.960709 1.206332 5.493616 0.000000 11 O 3.319807 1.382221 5.229512 2.261482 5.713233 12 O 2.222527 4.140410 1.379111 4.493100 2.266233 13 C 3.018850 4.606169 2.417771 4.609931 2.701109 14 H 2.791342 3.924595 2.888006 3.762186 3.061186 15 H 3.955087 5.429546 2.567409 5.475152 2.399281 16 H 3.405447 5.141713 3.228581 5.020285 3.677522 17 C 4.556019 2.411962 6.543786 2.675936 6.921475 18 H 5.289627 3.250363 7.175735 3.700517 7.570353 19 H 4.921763 2.803030 6.615366 2.882840 6.808119 20 H 4.673930 2.609323 6.985065 2.477103 7.450448 21 H 3.635067 4.565696 3.489445 5.659788 4.356523 22 H 3.124299 2.750594 3.867814 3.948345 4.411510 11 12 13 14 15 11 O 0.000000 12 O 5.243910 0.000000 13 C 5.834564 1.454400 0.000000 14 H 5.172554 2.069366 1.095018 0.000000 15 H 6.570665 2.111517 1.095870 1.804992 0.000000 16 H 6.448786 2.009053 1.094962 1.814414 1.814986 17 C 1.452519 6.492151 6.887239 6.081634 7.614947 18 H 2.002903 7.244181 7.774060 7.029870 8.484914 19 H 2.078262 6.630786 6.856226 5.966678 7.475606 20 H 2.102415 6.720356 7.023667 6.187848 7.843677 21 H 4.685648 4.087637 5.494782 5.725270 5.975929 22 H 2.426034 4.390357 5.424862 5.160616 5.974463 16 17 18 19 20 16 H 0.000000 17 C 7.473744 0.000000 18 H 8.380823 1.094707 0.000000 19 H 7.527448 1.094238 1.815262 0.000000 20 H 7.471843 1.095719 1.815960 1.801812 0.000000 21 H 6.017440 6.106856 6.248498 6.620549 6.644780 22 H 6.157449 3.777655 3.932091 4.179745 4.514598 21 22 21 H 0.000000 22 H 2.528376 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970956 -2.077032 -0.476890 2 6 0 2.168094 -1.527256 -0.253577 3 6 0 -0.640808 -0.199907 -0.551682 4 6 0 -0.315664 -1.438180 -0.163406 5 1 0 3.105565 -2.043101 -0.485758 6 1 0 0.048529 0.445160 -1.119775 7 6 0 -1.932026 0.447124 -0.246436 8 6 0 2.374493 -0.195873 0.367149 9 8 0 -2.229569 1.611309 -0.381003 10 8 0 2.695533 0.066850 1.499910 11 8 0 -2.845144 -0.480595 0.218417 12 8 0 2.180827 0.778812 -0.589109 13 6 0 2.342457 2.161621 -0.168402 14 1 0 1.375677 2.509375 0.210369 15 1 0 3.119005 2.250183 0.599753 16 1 0 2.625221 2.671619 -1.095163 17 6 0 -4.162613 0.022097 0.566824 18 1 0 -4.762778 -0.891570 0.625114 19 1 0 -4.096562 0.532530 1.532459 20 1 0 -4.528326 0.704693 -0.208364 21 1 0 0.885312 -3.085520 -0.901122 22 1 0 -1.014150 -2.059945 0.415285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5657944 0.4966406 0.4178112 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.3966305428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000239 -0.000249 -0.000383 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224289243478 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9943 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 -0.000021037 -0.002110567 0.000723072 2 6 0.000174998 0.000859303 -0.000190229 3 6 0.000021460 0.000204322 0.000432630 4 6 0.000308217 0.000507137 0.000175998 5 1 -0.000008920 0.000028667 -0.000106406 6 1 0.000136230 0.000227005 -0.000390648 7 6 0.000322687 0.000302239 -0.001150236 8 6 -0.000446591 -0.000165416 0.000109835 9 8 -0.000196608 -0.000218170 0.000504626 10 8 -0.000195761 0.000061283 0.000085496 11 8 -0.000016346 0.000044601 0.000118527 12 8 -0.000249788 0.000025886 0.000007232 13 6 0.000040119 0.000009596 0.000020622 14 1 0.000000942 0.000003782 0.000026986 15 1 0.000004498 0.000003849 -0.000007378 16 1 0.000030793 0.000013994 -0.000011908 17 6 -0.000010963 -0.000016592 0.000147398 18 1 0.000005008 -0.000006503 0.000006575 19 1 0.000018501 -0.000007488 -0.000006747 20 1 0.000017931 -0.000012104 -0.000030140 21 1 -0.000101434 0.000028769 -0.000184578 22 1 0.000166065 0.000216409 -0.000280724 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110567 RMS 0.000370999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001278053 RMS 0.000283345 Search for a local minimum. Step number 5 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.95D-06 DEPred=-1.76D-05 R= 4.51D-01 Trust test= 4.51D-01 RLast= 6.38D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00169 0.00975 0.00993 0.01000 0.01558 Eigenvalues --- 0.01932 0.01972 0.02071 0.02234 0.02662 Eigenvalues --- 0.02842 0.03625 0.04304 0.05018 0.05670 Eigenvalues --- 0.10259 0.10276 0.10900 0.10909 0.15932 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16057 0.16181 0.21928 Eigenvalues --- 0.24383 0.24997 0.25000 0.25009 0.25067 Eigenvalues --- 0.25191 0.31070 0.33488 0.33693 0.33833 Eigenvalues --- 0.33950 0.34139 0.34155 0.34233 0.34249 Eigenvalues --- 0.34278 0.34282 0.34322 0.35105 0.37725 Eigenvalues --- 0.37941 0.48780 0.49373 0.51677 0.56758 Eigenvalues --- 1.00267 1.017831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.30858820D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72183 0.61237 -0.14773 -0.16141 -0.02506 Iteration 1 RMS(Cart)= 0.01531153 RMS(Int)= 0.00013689 Iteration 2 RMS(Cart)= 0.00014680 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000368 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52493 -0.00049 0.00007 -0.00017 -0.00009 2.52484 R2 2.77847 -0.00058 0.00011 -0.00047 -0.00036 2.77811 R3 2.07384 0.00006 -0.00001 -0.00012 -0.00013 2.07371 R4 5.89784 -0.00036 0.00000 0.00000 0.00000 5.89784 R5 2.06911 0.00003 -0.00003 0.00056 0.00053 2.06963 R6 2.80322 -0.00001 0.00001 -0.00058 -0.00057 2.80265 R7 2.52814 -0.00039 0.00001 -0.00014 -0.00013 2.52801 R8 2.08215 0.00001 0.00000 0.00009 0.00009 2.08224 R9 2.78955 0.00004 0.00004 0.00004 0.00009 2.78964 R10 5.95678 0.00112 0.00000 0.00000 0.00000 5.95678 R11 2.07815 0.00006 -0.00004 0.00048 0.00044 2.07859 R12 2.28490 0.00005 0.00001 -0.00013 -0.00012 2.28478 R13 2.61202 0.00010 -0.00002 0.00028 0.00026 2.61228 R14 2.27964 0.00010 -0.00001 0.00012 0.00011 2.27975 R15 2.60614 -0.00007 0.00001 0.00022 0.00023 2.60638 R16 2.74486 0.00006 -0.00003 0.00002 0.00000 2.74486 R17 2.74842 -0.00004 0.00003 0.00000 0.00003 2.74845 R18 2.06928 0.00001 0.00000 -0.00001 -0.00001 2.06927 R19 2.07089 -0.00001 0.00001 -0.00007 -0.00006 2.07083 R20 2.06918 -0.00001 0.00001 0.00000 0.00000 2.06918 R21 2.06870 0.00000 0.00000 0.00002 0.00002 2.06872 R22 2.06781 0.00000 -0.00001 -0.00001 -0.00001 2.06780 R23 2.07061 0.00003 0.00000 -0.00003 -0.00003 2.07058 A1 2.17684 0.00128 0.00000 0.00000 0.00000 2.17683 A2 2.10906 -0.00074 0.00007 -0.00007 0.00000 2.10907 A3 1.99700 -0.00054 -0.00008 0.00010 0.00001 1.99701 A4 2.13866 0.00007 -0.00020 -0.00027 -0.00047 2.13819 A5 2.16990 -0.00024 0.00042 0.00075 0.00116 2.17106 A6 1.97409 0.00017 -0.00023 -0.00046 -0.00069 1.97339 A7 2.14060 -0.00007 0.00016 0.00034 0.00049 2.14110 A8 2.16310 0.00008 -0.00018 -0.00042 -0.00060 2.16250 A9 1.97931 -0.00001 0.00005 0.00008 0.00012 1.97943 A10 2.15671 -0.00082 0.00032 0.00143 0.00175 2.15846 A11 2.00682 0.00039 -0.00012 -0.00075 -0.00087 2.00595 A12 2.11961 0.00044 -0.00019 -0.00070 -0.00089 2.11871 A13 2.23225 -0.00005 0.00016 0.00053 0.00069 2.23294 A14 1.93179 -0.00001 -0.00004 -0.00059 -0.00063 1.93115 A15 2.11894 0.00007 0.00001 0.00008 0.00010 2.11903 A16 2.24647 -0.00013 0.00001 -0.00101 -0.00101 2.24546 A17 1.90142 0.00011 -0.00002 0.00154 0.00151 1.90293 A18 2.13477 0.00002 -0.00009 -0.00059 -0.00070 2.13407 A19 2.03485 0.00005 0.00004 -0.00004 0.00000 2.03485 A20 2.04405 -0.00004 0.00001 -0.00043 -0.00042 2.04362 A21 1.87957 0.00000 0.00001 0.00072 0.00073 1.88030 A22 1.93729 0.00000 0.00000 -0.00035 -0.00035 1.93694 A23 1.79949 -0.00003 0.00004 -0.00050 -0.00046 1.79903 A24 1.93639 -0.00001 0.00002 -0.00032 -0.00031 1.93608 A25 1.95287 0.00001 -0.00001 0.00020 0.00018 1.95306 A26 1.95265 0.00002 -0.00004 0.00026 0.00022 1.95287 A27 1.79383 0.00001 -0.00006 0.00001 -0.00005 1.79378 A28 1.89480 0.00003 0.00009 0.00037 0.00045 1.89525 A29 1.92691 0.00000 -0.00009 -0.00009 -0.00018 1.92673 A30 1.95566 -0.00001 0.00001 0.00005 0.00007 1.95573 A31 1.95479 -0.00001 -0.00001 0.00000 -0.00001 1.95479 A32 1.93250 -0.00001 0.00005 -0.00030 -0.00025 1.93226 D1 3.12293 0.00014 -0.00099 0.00157 0.00058 3.12351 D2 0.01908 0.00002 -0.00023 0.00085 0.00062 0.01970 D3 0.00838 -0.00006 -0.00014 0.00026 0.00012 0.00851 D4 -3.09546 -0.00018 0.00061 -0.00046 0.00016 -3.09530 D5 0.89276 -0.00007 -0.00124 -0.00339 -0.00464 0.88812 D6 -2.25901 -0.00021 -0.00133 -0.00519 -0.00652 -2.26553 D7 -2.27434 0.00012 -0.00204 -0.00216 -0.00420 -2.27854 D8 0.85707 -0.00002 -0.00213 -0.00395 -0.00608 0.85099 D9 1.77761 0.00015 0.00195 0.01082 0.01277 1.79037 D10 -1.39844 -0.00002 -0.00229 0.00888 0.00660 -1.39184 D11 -1.32938 0.00004 0.00265 0.01015 0.01280 -1.31659 D12 1.77776 -0.00013 -0.00159 0.00822 0.00663 1.78438 D13 -0.02598 0.00017 -0.00221 0.00385 0.00163 -0.02435 D14 3.12642 0.00032 -0.00212 0.00575 0.00363 3.13005 D15 3.13690 0.00000 -0.00342 0.00433 0.00092 3.13782 D16 0.00612 0.00015 -0.00332 0.00624 0.00291 0.00903 D17 2.93207 -0.00036 -0.00453 -0.02592 -0.03046 2.90162 D18 -0.23158 0.00029 0.00509 -0.02506 -0.01996 -0.25154 D19 -0.18998 -0.00051 -0.00564 -0.02548 -0.03112 -0.22110 D20 2.92955 0.00014 0.00399 -0.02461 -0.02062 2.90893 D21 3.13535 -0.00041 -0.00284 -0.00287 -0.00570 3.12965 D22 -0.02663 0.00018 0.00607 -0.00206 0.00401 -0.02262 D23 -3.14009 0.00002 0.00362 -0.00042 0.00319 -3.13690 D24 -0.03031 -0.00014 -0.00029 -0.00222 -0.00252 -0.03282 D25 2.87491 0.00001 -0.00027 0.00322 0.00295 2.87786 D26 -1.33423 0.00001 -0.00025 0.00345 0.00320 -1.33104 D27 0.78717 0.00002 -0.00018 0.00326 0.00307 0.79024 D28 -1.53551 0.00004 -0.00019 0.00863 0.00843 -1.52707 D29 0.58727 0.00003 -0.00017 0.00848 0.00831 0.59558 D30 2.68071 0.00004 -0.00020 0.00833 0.00813 2.68884 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.067028 0.001800 NO RMS Displacement 0.015321 0.001200 NO Predicted change in Energy=-1.432409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775465 2.185496 -0.084703 2 6 0 -2.003703 1.719093 0.158251 3 6 0 0.627862 0.200298 -0.555042 4 6 0 0.458083 1.393412 0.025708 5 1 0 -2.897749 2.346875 0.080545 6 1 0 -0.161257 -0.291025 -1.146670 7 6 0 1.865757 -0.597240 -0.451364 8 6 0 -2.302103 0.335024 0.599715 9 8 0 2.027612 -1.759670 -0.741829 10 8 0 -2.580753 -0.059795 1.705089 11 8 0 2.904237 0.175486 0.033785 12 8 0 -2.268292 -0.503323 -0.494963 13 6 0 -2.544513 -1.911707 -0.259418 14 1 0 -1.598801 -2.397904 0.001908 15 1 0 -3.283630 -2.038256 0.539676 16 1 0 -2.926342 -2.254441 -1.226727 17 6 0 4.185068 -0.488537 0.202164 18 1 0 4.879610 0.350132 0.314646 19 1 0 4.140703 -1.108864 1.102479 20 1 0 4.417403 -1.098724 -0.677758 21 1 0 -0.617610 3.233911 -0.367735 22 1 0 1.256907 1.859829 0.620860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336087 0.000000 3 C 2.476198 3.121002 0.000000 4 C 1.470112 2.486770 1.337766 0.000000 5 H 2.134816 1.095202 4.176326 3.489085 0.000000 6 H 2.763727 3.022912 1.101876 2.143684 3.994116 7 C 3.854104 4.550796 1.476212 2.484318 5.625098 8 C 2.494655 1.483098 3.152191 3.011362 2.161453 9 O 4.883993 5.400317 2.415711 3.604782 6.465229 10 O 3.391719 2.426960 3.933326 3.763862 2.920906 11 O 4.194567 5.146464 2.351429 2.732595 6.195173 12 O 3.102676 2.331486 2.981006 3.361818 2.975072 13 C 4.466222 3.694541 3.822554 4.474449 4.286709 14 H 4.657568 4.139813 3.466824 4.313399 4.919998 15 H 4.951851 3.987652 4.637812 5.103031 4.425956 16 H 5.063945 4.307946 4.371415 5.131253 4.783501 17 C 5.642663 6.570879 3.701564 4.178910 7.630247 18 H 5.958852 7.019865 4.342369 4.552122 8.033001 19 H 6.035803 6.829541 4.098944 4.580667 7.907357 20 H 6.172819 7.061841 4.007885 4.730943 8.121492 21 H 1.097359 2.119573 3.284675 2.167799 2.487332 22 H 2.175871 3.296269 2.128964 1.099941 4.217857 6 7 8 9 10 6 H 0.000000 7 C 2.164718 0.000000 8 C 2.832847 4.398288 0.000000 9 O 2.666826 1.209053 4.993387 0.000000 10 O 3.746994 4.970975 1.206391 5.487623 0.000000 11 O 3.317885 1.382360 5.239438 2.261610 5.738792 12 O 2.215714 4.135345 1.379235 4.482649 2.265961 13 C 3.015582 4.605990 2.417576 4.600017 2.700033 14 H 2.797267 3.930776 2.884598 3.756508 3.054802 15 H 3.955476 5.438278 2.568941 5.470754 2.401361 16 H 3.392213 5.129495 3.229689 5.002158 3.678511 17 C 4.555097 2.412078 6.551313 2.676101 6.943987 18 H 5.287425 3.250784 7.187385 3.701526 7.599894 19 H 4.922844 2.802065 6.621732 2.879266 6.829470 20 H 4.672942 2.610295 6.988515 2.480334 7.465355 21 H 3.638704 4.566379 3.489559 5.663302 4.358788 22 H 3.124344 2.749100 3.871954 3.943561 4.425849 11 12 13 14 15 11 O 0.000000 12 O 5.243607 0.000000 13 C 5.842194 1.454416 0.000000 14 H 5.186589 2.069912 1.095011 0.000000 15 H 6.591379 2.111257 1.095837 1.804769 0.000000 16 H 6.441203 2.008712 1.094964 1.814522 1.815095 17 C 1.452518 6.490922 6.893891 6.094171 7.635247 18 H 2.002868 7.244056 7.782228 7.044097 8.508438 19 H 2.078584 6.632776 6.869602 5.984546 7.503415 20 H 2.102279 6.714643 7.021697 6.192295 7.853074 21 H 4.681729 4.087524 5.495641 5.728587 5.977190 22 H 2.428037 4.388231 5.426801 5.163957 5.984825 16 17 18 19 20 16 H 0.000000 17 C 7.465407 0.000000 18 H 8.372128 1.094718 0.000000 19 H 7.528657 1.094231 1.815305 0.000000 20 H 7.454371 1.095705 1.815953 1.801640 0.000000 21 H 6.015822 6.103042 6.245098 6.607781 6.649752 22 H 6.151452 3.776806 3.936614 4.166699 4.519755 21 22 21 H 0.000000 22 H 2.525715 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967167 -2.079714 -0.467835 2 6 0 2.165356 -1.530551 -0.248995 3 6 0 -0.641584 -0.198950 -0.546632 4 6 0 -0.317948 -1.437069 -0.156838 5 1 0 3.101737 -2.049569 -0.479820 6 1 0 0.047759 0.444576 -1.116554 7 6 0 -1.932067 0.449553 -0.241187 8 6 0 2.376180 -0.196660 0.364085 9 8 0 -2.220478 1.618703 -0.349426 10 8 0 2.711519 0.069827 1.491876 11 8 0 -2.852958 -0.481721 0.201088 12 8 0 2.175334 0.775299 -0.593643 13 6 0 2.344511 2.158975 -0.178737 14 1 0 1.385002 2.508289 0.216702 15 1 0 3.134635 2.248663 0.575265 16 1 0 2.610941 2.666552 -1.111649 17 6 0 -4.168716 0.022092 0.554302 18 1 0 -4.774051 -0.889142 0.594648 19 1 0 -4.103301 0.515395 1.528835 20 1 0 -4.528113 0.720128 -0.209994 21 1 0 0.879494 -3.090310 -0.886410 22 1 0 -1.018832 -2.057494 0.420832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5698281 0.4963415 0.4170193 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.3781600078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000348 0.000450 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224307097310 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9943 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 -0.000037083 -0.002245300 0.000637219 2 6 0.000180369 0.000953388 -0.000297573 3 6 0.000109565 0.000302917 -0.000081920 4 6 0.000608202 0.000687149 0.000237129 5 1 0.000055880 -0.000026405 -0.000072379 6 1 0.000097221 0.000208014 -0.000296117 7 6 0.000108901 0.000055833 -0.000066903 8 6 -0.001045800 -0.000238621 0.000136086 9 8 -0.000103195 -0.000089848 0.000092294 10 8 0.000018347 0.000015219 0.000144014 11 8 0.000005214 0.000053866 -0.000127013 12 8 -0.000121601 0.000108000 0.000033067 13 6 0.000056788 0.000004283 0.000023894 14 1 0.000018307 0.000004653 0.000013829 15 1 -0.000010716 0.000007396 -0.000008126 16 1 0.000032115 0.000009556 -0.000004828 17 6 0.000000132 -0.000004120 0.000085015 18 1 0.000004455 -0.000011682 0.000006444 19 1 -0.000007728 0.000002478 -0.000000483 20 1 0.000024792 -0.000007557 -0.000027947 21 1 -0.000095021 0.000069718 -0.000186876 22 1 0.000100855 0.000141065 -0.000238827 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245300 RMS 0.000370738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001339573 RMS 0.000281509 Search for a local minimum. Step number 6 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.79D-05 DEPred=-1.43D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 5.0454D-01 1.7983D-01 Trust test= 1.25D+00 RLast= 5.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00981 0.00997 0.01015 0.01550 Eigenvalues --- 0.01884 0.01960 0.02074 0.02233 0.02563 Eigenvalues --- 0.02879 0.03541 0.04429 0.05269 0.05980 Eigenvalues --- 0.10261 0.10276 0.10906 0.10910 0.15951 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16015 0.16064 0.16276 0.22004 Eigenvalues --- 0.24739 0.24993 0.25000 0.25009 0.25093 Eigenvalues --- 0.25377 0.31921 0.33493 0.33747 0.33921 Eigenvalues --- 0.34120 0.34139 0.34177 0.34237 0.34250 Eigenvalues --- 0.34279 0.34322 0.34504 0.35132 0.37733 Eigenvalues --- 0.37944 0.48795 0.49541 0.51913 0.56830 Eigenvalues --- 1.00301 1.017931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.67578499D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32792 -0.96253 -0.72149 0.17625 0.17984 Iteration 1 RMS(Cart)= 0.02782234 RMS(Int)= 0.00046478 Iteration 2 RMS(Cart)= 0.00057783 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52484 -0.00035 -0.00019 0.00037 0.00018 2.52501 R2 2.77811 -0.00049 -0.00059 0.00023 -0.00037 2.77774 R3 2.07371 0.00010 -0.00019 0.00033 0.00014 2.07384 R4 5.89784 -0.00039 0.00000 0.00000 0.00000 5.89784 R5 2.06963 -0.00006 0.00078 -0.00025 0.00053 2.07017 R6 2.80265 0.00010 -0.00084 0.00054 -0.00031 2.80234 R7 2.52801 -0.00036 -0.00018 -0.00012 -0.00030 2.52771 R8 2.08224 0.00000 0.00012 0.00002 0.00015 2.08239 R9 2.78964 0.00003 0.00009 -0.00004 0.00005 2.78969 R10 5.95678 0.00116 0.00000 0.00000 0.00000 5.95678 R11 2.07859 0.00000 0.00066 -0.00007 0.00059 2.07918 R12 2.28478 0.00005 -0.00019 0.00001 -0.00018 2.28460 R13 2.61228 0.00002 0.00039 -0.00015 0.00024 2.61252 R14 2.27975 0.00012 0.00017 0.00015 0.00032 2.28007 R15 2.60638 -0.00013 0.00033 -0.00021 0.00012 2.60650 R16 2.74486 0.00004 0.00002 -0.00009 -0.00007 2.74479 R17 2.74845 -0.00004 0.00001 0.00005 0.00007 2.74852 R18 2.06927 0.00002 -0.00002 0.00009 0.00008 2.06935 R19 2.07083 0.00000 -0.00009 0.00000 -0.00009 2.07074 R20 2.06918 -0.00001 0.00000 -0.00002 -0.00002 2.06917 R21 2.06872 -0.00001 0.00003 -0.00004 0.00000 2.06871 R22 2.06780 0.00000 -0.00001 -0.00002 -0.00003 2.06776 R23 2.07058 0.00003 -0.00005 0.00007 0.00002 2.07060 A1 2.17683 0.00134 -0.00001 0.00000 0.00000 2.17683 A2 2.10907 -0.00077 -0.00004 -0.00049 -0.00053 2.10854 A3 1.99701 -0.00057 0.00006 0.00043 0.00049 1.99751 A4 2.13819 0.00010 -0.00052 0.00007 -0.00044 2.13775 A5 2.17106 -0.00026 0.00138 -0.00052 0.00085 2.17191 A6 1.97339 0.00017 -0.00086 0.00040 -0.00045 1.97295 A7 2.14110 -0.00010 0.00058 -0.00023 0.00036 2.14145 A8 2.16250 0.00009 -0.00073 -0.00002 -0.00075 2.16175 A9 1.97943 0.00001 0.00014 0.00024 0.00039 1.97981 A10 2.15846 -0.00101 0.00230 -0.00147 0.00084 2.15930 A11 2.00595 0.00049 -0.00119 0.00088 -0.00030 2.00564 A12 2.11871 0.00051 -0.00116 0.00059 -0.00057 2.11814 A13 2.23294 -0.00010 0.00085 -0.00017 0.00067 2.23361 A14 1.93115 0.00003 -0.00089 -0.00019 -0.00108 1.93007 A15 2.11903 0.00008 0.00009 0.00037 0.00045 2.11948 A16 2.24546 -0.00005 -0.00143 -0.00019 -0.00160 2.24385 A17 1.90293 -0.00004 0.00217 0.00015 0.00233 1.90527 A18 2.13407 0.00010 -0.00089 0.00014 -0.00074 2.13333 A19 2.03485 0.00003 -0.00003 -0.00006 -0.00009 2.03476 A20 2.04362 -0.00003 -0.00062 -0.00012 -0.00074 2.04288 A21 1.88030 -0.00002 0.00104 0.00012 0.00116 1.88146 A22 1.93694 0.00000 -0.00051 -0.00013 -0.00063 1.93631 A23 1.79903 -0.00002 -0.00070 -0.00013 -0.00083 1.79821 A24 1.93608 0.00001 -0.00045 0.00007 -0.00038 1.93570 A25 1.95306 0.00000 0.00028 -0.00006 0.00022 1.95327 A26 1.95287 0.00002 0.00035 0.00010 0.00045 1.95332 A27 1.79378 0.00001 -0.00002 -0.00003 -0.00005 1.79373 A28 1.89525 -0.00002 0.00056 -0.00005 0.00051 1.89576 A29 1.92673 0.00002 -0.00017 -0.00004 -0.00021 1.92653 A30 1.95573 -0.00001 0.00009 0.00003 0.00012 1.95584 A31 1.95479 -0.00001 0.00000 -0.00007 -0.00007 1.95472 A32 1.93226 0.00000 -0.00040 0.00014 -0.00026 1.93200 D1 3.12351 0.00010 0.00178 -0.00455 -0.00277 3.12074 D2 0.01970 0.00001 0.00116 -0.00262 -0.00147 0.01823 D3 0.00851 -0.00007 0.00035 -0.00134 -0.00099 0.00752 D4 -3.09530 -0.00016 -0.00027 0.00059 0.00031 -3.09499 D5 0.88812 -0.00007 -0.00589 0.00398 -0.00191 0.88621 D6 -2.26553 -0.00015 -0.00837 0.00355 -0.00483 -2.27036 D7 -2.27854 0.00009 -0.00454 0.00094 -0.00360 -2.28215 D8 0.85099 0.00001 -0.00703 0.00051 -0.00652 0.84447 D9 1.79037 -0.00002 0.01593 -0.00414 0.01179 1.80216 D10 -1.39184 0.00009 0.01272 -0.00132 0.01141 -1.38044 D11 -1.31659 -0.00010 0.01535 -0.00237 0.01298 -1.30361 D12 1.78438 0.00000 0.01215 0.00045 0.01260 1.79698 D13 -0.02435 0.00016 0.00390 0.00331 0.00721 -0.01714 D14 3.13005 0.00025 0.00654 0.00377 0.01031 3.14036 D15 3.13782 0.00007 0.00408 0.00353 0.00761 -3.13776 D16 0.00903 0.00015 0.00672 0.00399 0.01071 0.01974 D17 2.90162 -0.00009 -0.03715 -0.01726 -0.05441 2.84721 D18 -0.25154 0.00000 -0.03521 -0.01612 -0.05133 -0.30287 D19 -0.22110 -0.00018 -0.03699 -0.01706 -0.05405 -0.27515 D20 2.90893 -0.00009 -0.03505 -0.01592 -0.05097 2.85796 D21 3.12965 -0.00012 -0.00304 -0.00217 -0.00522 3.12444 D22 -0.02262 -0.00003 -0.00126 -0.00112 -0.00237 -0.02499 D23 -3.13690 -0.00014 0.00065 -0.00473 -0.00408 -3.14098 D24 -0.03282 -0.00005 -0.00233 -0.00213 -0.00446 -0.03729 D25 2.87786 0.00002 0.00445 0.00255 0.00699 2.88486 D26 -1.33104 0.00001 0.00479 0.00254 0.00733 -1.32371 D27 0.79024 0.00002 0.00454 0.00266 0.00720 0.79745 D28 -1.52707 0.00003 0.01214 0.00648 0.01861 -1.50846 D29 0.59558 0.00003 0.01195 0.00657 0.01851 0.61410 D30 2.68884 0.00004 0.01171 0.00655 0.01826 2.70710 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.124990 0.001800 NO RMS Displacement 0.027871 0.001200 NO Predicted change in Energy=-1.078518D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775760 2.186320 -0.073802 2 6 0 -2.005903 1.721182 0.162353 3 6 0 0.625599 0.199767 -0.545567 4 6 0 0.455661 1.391444 0.037712 5 1 0 -2.898150 2.352224 0.086404 6 1 0 -0.159825 -0.286207 -1.146598 7 6 0 1.859117 -0.603213 -0.431827 8 6 0 -2.310007 0.335633 0.594638 9 8 0 2.007130 -1.778034 -0.675687 10 8 0 -2.604446 -0.061346 1.695320 11 8 0 2.910991 0.180798 0.004246 12 8 0 -2.261077 -0.501407 -0.500550 13 6 0 -2.535580 -1.910767 -0.268643 14 1 0 -1.595574 -2.391500 0.021910 15 1 0 -3.296928 -2.038715 0.509001 16 1 0 -2.887106 -2.257855 -1.245826 17 6 0 4.188504 -0.486701 0.183431 18 1 0 4.890611 0.350019 0.256567 19 1 0 4.149981 -1.072786 1.106644 20 1 0 4.406123 -1.131181 -0.675570 21 1 0 -0.615199 3.236264 -0.349831 22 1 0 1.254862 1.856127 0.634292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336180 0.000000 3 C 2.476441 3.121003 0.000000 4 C 1.469919 2.486677 1.337605 0.000000 5 H 2.134884 1.095484 4.177231 3.489057 0.000000 6 H 2.764716 3.025056 1.101953 2.143811 3.997503 7 C 3.853862 4.549092 1.476239 2.483709 5.624478 8 C 2.495149 1.482935 3.152191 3.012279 2.161216 9 O 4.880864 5.389921 2.416041 3.600219 6.457675 10 O 3.394979 2.426035 3.939916 3.771275 2.915509 11 O 4.197659 5.154961 2.350674 2.737777 6.202254 12 O 3.100348 2.333335 2.970955 3.354591 2.982211 13 C 4.463301 3.695588 3.811050 4.466092 4.293088 14 H 4.651633 4.135486 3.459813 4.303311 4.919734 15 H 4.954480 3.990455 4.637794 5.105882 4.429216 16 H 5.057876 4.311869 4.343888 5.112626 4.798727 17 C 5.644034 6.576159 3.700941 4.181241 7.634760 18 H 5.965643 7.032131 4.342386 4.560837 8.043790 19 H 6.023135 6.825896 4.095176 4.567608 7.902388 20 H 6.182220 7.067685 4.010073 4.741156 8.128168 21 H 1.097431 2.119402 3.286062 2.168016 2.486703 22 H 2.175742 3.297504 2.128747 1.100254 4.218270 6 7 8 9 10 6 H 0.000000 7 C 2.165068 0.000000 8 C 2.835819 4.395072 0.000000 9 O 2.672639 1.208958 4.971818 0.000000 10 O 3.755426 4.974110 1.206559 5.462171 0.000000 11 O 3.312468 1.382487 5.256553 2.261923 5.773942 12 O 2.208835 4.122025 1.379299 4.458479 2.265700 13 C 3.009022 4.587994 2.417116 4.562841 2.698565 14 H 2.803399 3.916470 2.876749 3.720545 3.041010 15 H 3.956477 5.434209 2.572717 5.440999 2.407670 16 H 3.366794 5.091863 3.232109 4.950639 3.681696 17 C 4.551608 2.412086 6.563228 2.676568 6.972152 18 H 5.280204 3.251536 7.208564 3.702994 7.642977 19 H 4.926483 2.799188 6.631534 2.875046 6.855059 20 H 4.667305 2.612547 6.990807 2.484671 7.477549 21 H 3.640055 4.568429 3.489708 5.667978 4.360501 22 H 3.124500 2.747742 3.875792 3.935616 4.438100 11 12 13 14 15 11 O 0.000000 12 O 5.241232 0.000000 13 C 5.840741 1.454451 0.000000 14 H 5.189042 2.070824 1.095052 0.000000 15 H 6.612055 2.110804 1.095788 1.804528 0.000000 16 H 6.413083 2.008098 1.094955 1.814682 1.815322 17 C 1.452481 6.485765 6.888080 6.091790 7.651564 18 H 2.002797 7.241878 7.780444 7.045678 8.532618 19 H 2.078907 6.634095 6.876799 5.993918 7.533038 20 H 2.102109 6.699165 6.997185 6.172135 7.846262 21 H 4.679237 4.086786 5.494214 5.724601 5.979521 22 H 2.438533 4.382655 5.419616 5.151925 5.992018 16 17 18 19 20 16 H 0.000000 17 C 7.432632 0.000000 18 H 8.339728 1.094716 0.000000 19 H 7.513927 1.094213 1.815361 0.000000 20 H 7.401742 1.095717 1.815918 1.801473 0.000000 21 H 6.012463 6.100852 6.245965 6.587578 6.662910 22 H 6.133155 3.781318 3.953442 4.145281 4.535437 21 22 21 H 0.000000 22 H 2.523967 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966666 -2.084569 -0.450126 2 6 0 2.165896 -1.534102 -0.239868 3 6 0 -0.641098 -0.203129 -0.539788 4 6 0 -0.316990 -1.438274 -0.141593 5 1 0 3.101315 -2.057369 -0.466296 6 1 0 0.044414 0.433751 -1.121815 7 6 0 -1.927370 0.450656 -0.227780 8 6 0 2.380469 -0.194184 0.358190 9 8 0 -2.199632 1.626660 -0.294637 10 8 0 2.729948 0.081757 1.479575 11 8 0 -2.864615 -0.485040 0.168849 12 8 0 2.164992 0.770710 -0.603587 13 6 0 2.331189 2.157550 -0.198021 14 1 0 1.379855 2.499539 0.222865 15 1 0 3.140853 2.257331 0.533579 16 1 0 2.566798 2.663674 -1.139962 17 6 0 -4.176949 0.022115 0.529785 18 1 0 -4.792930 -0.882835 0.535669 19 1 0 -4.113272 0.482384 1.520441 20 1 0 -4.522770 0.749145 -0.213472 21 1 0 0.877763 -3.099747 -0.857391 22 1 0 -1.018449 -2.054945 0.439983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5757322 0.4970360 0.4165494 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.4609114779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000849 -0.000390 -0.000011 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224325458834 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9943 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 -0.000169282 -0.002206097 0.000666654 2 6 0.000132194 0.000997588 -0.000439664 3 6 0.000166936 0.000281332 -0.000448759 4 6 0.000921215 0.000948645 0.000165958 5 1 0.000145147 -0.000100352 -0.000105142 6 1 0.000032067 0.000114168 -0.000063912 7 6 0.000147814 0.000102688 0.000253629 8 6 -0.001137699 -0.000347125 0.000378510 9 8 -0.000062762 -0.000074037 -0.000051808 10 8 0.000072129 0.000031349 0.000035366 11 8 -0.000110145 -0.000015374 -0.000159746 12 8 -0.000068610 0.000262293 0.000052661 13 6 0.000021919 -0.000003674 0.000030935 14 1 0.000034178 -0.000001385 -0.000002548 15 1 -0.000017797 0.000017399 -0.000024151 16 1 0.000024487 -0.000000929 0.000006378 17 6 0.000025478 -0.000019436 0.000029615 18 1 0.000006275 -0.000008345 0.000001954 19 1 -0.000006971 0.000008233 0.000008781 20 1 0.000016882 0.000010191 -0.000025336 21 1 -0.000069872 0.000032372 -0.000194778 22 1 -0.000103583 -0.000029504 -0.000114598 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206097 RMS 0.000399917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001370712 RMS 0.000286438 Search for a local minimum. Step number 7 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.84D-05 DEPred=-1.08D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 5.0454D-01 3.4727D-01 Trust test= 1.70D+00 RLast= 1.16D-01 DXMaxT set to 3.47D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00093 0.00982 0.00996 0.01008 0.01515 Eigenvalues --- 0.01875 0.01957 0.02088 0.02231 0.02556 Eigenvalues --- 0.02937 0.03474 0.04265 0.05332 0.05868 Eigenvalues --- 0.10264 0.10280 0.10907 0.10908 0.15951 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16012 0.16015 0.16064 0.16243 0.21951 Eigenvalues --- 0.24858 0.24980 0.24998 0.25009 0.25120 Eigenvalues --- 0.26127 0.32316 0.33501 0.33842 0.33934 Eigenvalues --- 0.34109 0.34140 0.34158 0.34235 0.34249 Eigenvalues --- 0.34279 0.34322 0.35052 0.35652 0.37729 Eigenvalues --- 0.37959 0.48907 0.49921 0.52151 0.56821 Eigenvalues --- 1.00365 1.017591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.78561748D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71665 -1.05212 0.25263 0.07221 0.01064 Iteration 1 RMS(Cart)= 0.01979475 RMS(Int)= 0.00022095 Iteration 2 RMS(Cart)= 0.00031580 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000123 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52501 -0.00041 0.00015 -0.00017 -0.00002 2.52499 R2 2.77774 -0.00044 -0.00010 0.00016 0.00006 2.77781 R3 2.07384 0.00007 0.00017 0.00000 0.00017 2.07402 R4 5.89784 -0.00037 0.00000 0.00000 0.00000 5.89784 R5 2.07017 -0.00017 0.00015 -0.00036 -0.00021 2.06995 R6 2.80234 0.00010 0.00003 -0.00006 -0.00003 2.80231 R7 2.52771 -0.00026 -0.00016 0.00022 0.00006 2.52777 R8 2.08239 -0.00004 0.00007 -0.00012 -0.00005 2.08233 R9 2.78969 0.00002 0.00002 -0.00002 0.00001 2.78969 R10 5.95678 0.00118 0.00000 0.00000 0.00000 5.95678 R11 2.07918 -0.00015 0.00024 -0.00048 -0.00024 2.07893 R12 2.28460 0.00007 -0.00007 0.00001 -0.00005 2.28455 R13 2.61252 -0.00011 0.00007 -0.00027 -0.00020 2.61232 R14 2.28007 0.00000 0.00018 -0.00004 0.00014 2.28021 R15 2.60650 -0.00022 -0.00003 -0.00033 -0.00036 2.60613 R16 2.74479 0.00004 -0.00003 0.00008 0.00005 2.74484 R17 2.74852 -0.00002 0.00003 0.00002 0.00005 2.74856 R18 2.06935 0.00003 0.00006 0.00009 0.00015 2.06949 R19 2.07074 -0.00001 -0.00004 -0.00007 -0.00011 2.07063 R20 2.06917 -0.00001 -0.00002 -0.00003 -0.00005 2.06912 R21 2.06871 0.00000 -0.00001 0.00001 0.00000 2.06871 R22 2.06776 0.00000 -0.00002 0.00001 -0.00001 2.06776 R23 2.07060 0.00002 0.00004 -0.00001 0.00003 2.07063 A1 2.17683 0.00137 0.00000 0.00000 0.00000 2.17683 A2 2.10854 -0.00075 -0.00041 -0.00012 -0.00053 2.10800 A3 1.99751 -0.00062 0.00039 0.00019 0.00058 1.99809 A4 2.13775 0.00009 -0.00011 0.00019 0.00008 2.13783 A5 2.17191 -0.00025 0.00007 -0.00058 -0.00051 2.17141 A6 1.97295 0.00016 0.00002 0.00046 0.00049 1.97343 A7 2.14145 -0.00009 0.00002 -0.00012 -0.00010 2.14135 A8 2.16175 0.00005 -0.00026 -0.00020 -0.00046 2.16129 A9 1.97981 0.00004 0.00024 0.00027 0.00052 1.98033 A10 2.15930 -0.00106 -0.00021 -0.00057 -0.00079 2.15851 A11 2.00564 0.00051 0.00017 0.00017 0.00034 2.00599 A12 2.11814 0.00055 0.00001 0.00042 0.00043 2.11857 A13 2.23361 -0.00009 0.00017 0.00003 0.00021 2.23381 A14 1.93007 0.00001 -0.00049 -0.00036 -0.00084 1.92923 A15 2.11948 0.00009 0.00030 0.00033 0.00063 2.12011 A16 2.24385 0.00008 -0.00074 0.00019 -0.00056 2.24330 A17 1.90527 -0.00026 0.00101 -0.00069 0.00032 1.90559 A18 2.13333 0.00018 -0.00023 0.00047 0.00024 2.13357 A19 2.03476 0.00003 -0.00004 0.00003 0.00000 2.03476 A20 2.04288 -0.00002 -0.00036 -0.00018 -0.00053 2.04235 A21 1.88146 -0.00002 0.00050 0.00028 0.00078 1.88224 A22 1.93631 -0.00001 -0.00030 -0.00028 -0.00058 1.93573 A23 1.79821 0.00000 -0.00039 -0.00015 -0.00054 1.79766 A24 1.93570 0.00003 -0.00013 0.00016 0.00002 1.93573 A25 1.95327 -0.00001 0.00008 -0.00004 0.00003 1.95331 A26 1.95332 0.00000 0.00023 0.00002 0.00025 1.95358 A27 1.79373 0.00001 -0.00001 -0.00003 -0.00004 1.79369 A28 1.89576 -0.00001 0.00018 0.00022 0.00040 1.89615 A29 1.92653 0.00001 -0.00007 -0.00015 -0.00023 1.92630 A30 1.95584 -0.00001 0.00005 -0.00001 0.00004 1.95588 A31 1.95472 -0.00002 -0.00006 -0.00012 -0.00018 1.95454 A32 1.93200 0.00002 -0.00008 0.00010 0.00002 1.93202 D1 3.12074 0.00013 -0.00176 0.00324 0.00148 3.12222 D2 0.01823 0.00004 -0.00139 0.00091 -0.00048 0.01776 D3 0.00752 -0.00006 -0.00082 -0.00022 -0.00104 0.00648 D4 -3.09499 -0.00015 -0.00045 -0.00254 -0.00300 -3.09798 D5 0.88621 -0.00011 0.00084 0.00149 0.00233 0.88854 D6 -2.27036 -0.00010 -0.00141 0.00252 0.00111 -2.26924 D7 -2.28215 0.00007 -0.00006 0.00475 0.00469 -2.27745 D8 0.84447 0.00007 -0.00230 0.00578 0.00348 0.84795 D9 1.80216 -0.00003 0.00386 0.00084 0.00469 1.80685 D10 -1.38044 0.00005 0.00508 -0.00009 0.00499 -1.37545 D11 -1.30361 -0.00011 0.00420 -0.00129 0.00290 -1.30070 D12 1.79698 -0.00003 0.00542 -0.00222 0.00320 1.80018 D13 -0.01714 0.00004 0.00436 -0.00125 0.00311 -0.01403 D14 3.14036 0.00004 0.00674 -0.00234 0.00441 -3.13842 D15 -3.13776 0.00002 0.00407 0.00141 0.00548 -3.13228 D16 0.01974 0.00002 0.00646 0.00032 0.00678 0.02652 D17 2.84721 0.00000 -0.02715 -0.01280 -0.03996 2.80725 D18 -0.30287 -0.00009 -0.02690 -0.01352 -0.04042 -0.34328 D19 -0.27515 -0.00002 -0.02742 -0.01036 -0.03778 -0.31292 D20 2.85796 -0.00011 -0.02716 -0.01108 -0.03824 2.81972 D21 3.12444 0.00004 -0.00256 0.00114 -0.00143 3.12301 D22 -0.02499 -0.00005 -0.00233 0.00047 -0.00185 -0.02685 D23 -3.14098 -0.00009 -0.00379 -0.00061 -0.00439 3.13781 D24 -0.03729 -0.00002 -0.00267 -0.00147 -0.00414 -0.04143 D25 2.88486 0.00001 0.00378 0.00187 0.00564 2.89050 D26 -1.32371 0.00000 0.00391 0.00194 0.00584 -1.31786 D27 0.79745 0.00002 0.00388 0.00210 0.00598 0.80343 D28 -1.50846 0.00002 0.00984 0.00504 0.01488 -1.49358 D29 0.61410 0.00004 0.00982 0.00524 0.01506 0.62916 D30 2.70710 0.00003 0.00972 0.00505 0.01477 2.72186 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.088702 0.001800 NO RMS Displacement 0.019839 0.001200 NO Predicted change in Energy=-5.545926D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776953 2.187198 -0.065805 2 6 0 -2.008564 1.722957 0.164325 3 6 0 0.624069 0.201276 -0.538800 4 6 0 0.453128 1.390649 0.048946 5 1 0 -2.899853 2.354724 0.084862 6 1 0 -0.158152 -0.279345 -1.148201 7 6 0 1.853482 -0.606761 -0.416694 8 6 0 -2.315304 0.336496 0.591735 9 8 0 1.991013 -1.788975 -0.628747 10 8 0 -2.618413 -0.061958 1.689608 11 8 0 2.914990 0.182895 -0.015918 12 8 0 -2.256679 -0.498916 -0.503976 13 6 0 -2.526772 -1.909555 -0.274518 14 1 0 -1.590062 -2.384418 0.035944 15 1 0 -3.302856 -2.040151 0.487891 16 1 0 -2.856453 -2.260331 -1.257950 17 6 0 4.190191 -0.487433 0.169283 18 1 0 4.897597 0.346736 0.215545 19 1 0 4.156519 -1.050291 1.107020 20 1 0 4.396796 -1.154161 -0.675355 21 1 0 -0.614856 3.237182 -0.341145 22 1 0 1.250153 1.852252 0.650568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336169 0.000000 3 C 2.475979 3.121003 0.000000 4 C 1.469951 2.486699 1.337637 0.000000 5 H 2.134823 1.095372 4.176639 3.489013 0.000000 6 H 2.763753 3.025882 1.101924 2.143759 3.996959 7 C 3.853377 4.547590 1.476242 2.483437 5.622823 8 C 2.494790 1.482917 3.152191 3.011656 2.161449 9 O 4.877344 5.381380 2.416139 3.596438 6.449810 10 O 3.395755 2.425762 3.943195 3.773089 2.914579 11 O 4.201209 5.161944 2.349906 2.742926 6.208010 12 O 3.097869 2.333433 2.964826 3.349512 2.983901 13 C 4.459688 3.695439 3.801744 4.458226 4.295628 14 H 4.644477 4.130636 3.452321 4.292542 4.917053 15 H 4.955527 3.992602 4.636684 5.105926 4.431678 16 H 5.052330 4.313741 4.323277 5.098133 4.806637 17 C 5.646365 6.581065 3.700395 4.184174 7.638960 18 H 5.972183 7.042135 4.342031 4.568458 8.052907 19 H 6.016311 6.825528 4.093085 4.559914 7.901349 20 H 6.189015 7.071882 4.011150 4.749020 8.132115 21 H 1.097522 2.119151 3.284924 2.168512 2.486247 22 H 2.175899 3.297331 2.128919 1.100125 4.218418 6 7 8 9 10 6 H 0.000000 7 C 2.165404 0.000000 8 C 2.839003 4.391519 0.000000 9 O 2.677261 1.208930 4.954954 0.000000 10 O 3.762087 4.973043 1.206634 5.440971 0.000000 11 O 3.307557 1.382381 5.267714 2.262203 5.795457 12 O 2.206139 4.112502 1.379106 4.441025 2.265744 13 C 3.005207 4.572101 2.416580 4.533255 2.698111 14 H 2.807827 3.901658 2.870235 3.690591 3.030829 15 H 3.958080 5.427771 2.575751 5.416181 2.413676 16 H 3.349205 5.062163 3.233835 4.910804 3.684780 17 C 4.548313 2.412015 6.571057 2.677172 6.989242 18 H 5.273744 3.252002 7.222711 3.704365 7.670091 19 H 4.929175 2.796856 6.638764 2.871926 6.871384 20 H 4.662236 2.614383 6.991413 2.488565 7.483256 21 H 3.636740 4.568840 3.489379 5.668820 4.361482 22 H 3.124516 2.747689 3.874720 3.929892 4.439550 11 12 13 14 15 11 O 0.000000 12 O 5.239201 0.000000 13 C 5.835923 1.454477 0.000000 14 H 5.185486 2.071475 1.095129 0.000000 15 H 6.622489 2.110377 1.095732 1.804560 0.000000 16 H 6.389174 2.007682 1.094930 1.814747 1.815410 17 C 1.452507 6.481940 6.880188 6.085035 7.658864 18 H 2.002785 7.239924 7.775106 7.041390 8.545105 19 H 2.079214 6.635392 6.878471 5.995856 7.550193 20 H 2.101982 6.687858 6.976180 6.153206 7.837267 21 H 4.679130 4.084180 5.490789 5.718007 5.980208 22 H 2.450028 4.377080 5.410373 5.137504 5.992258 16 17 18 19 20 16 H 0.000000 17 C 7.405090 0.000000 18 H 8.312236 1.094715 0.000000 19 H 7.499270 1.094210 1.815382 0.000000 20 H 7.360207 1.095730 1.815819 1.801495 0.000000 21 H 6.007323 6.100965 6.249137 6.576141 6.671750 22 H 6.117188 3.788084 3.969845 4.132804 4.549500 21 22 21 H 0.000000 22 H 2.525824 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968248 -2.087423 -0.437240 2 6 0 2.167948 -1.535225 -0.234399 3 6 0 -0.640726 -0.208053 -0.535434 4 6 0 -0.314649 -1.439775 -0.128238 5 1 0 3.102736 -2.058845 -0.462068 6 1 0 0.041171 0.422890 -1.128025 7 6 0 -1.923379 0.450054 -0.217652 8 6 0 2.383230 -0.191325 0.354352 9 8 0 -2.184172 1.629865 -0.256941 10 8 0 2.740129 0.091384 1.471788 11 8 0 -2.872074 -0.487075 0.146691 12 8 0 2.157946 0.767620 -0.610846 13 6 0 2.318094 2.157093 -0.211820 14 1 0 1.371727 2.491705 0.226051 15 1 0 3.140399 2.266064 0.504118 16 1 0 2.531248 2.662468 -1.159466 17 6 0 -4.182471 0.022468 0.511385 18 1 0 -4.805451 -0.877532 0.494177 19 1 0 -4.121195 0.460872 1.512057 20 1 0 -4.518368 0.767909 -0.218078 21 1 0 0.878931 -3.104328 -0.840329 22 1 0 -1.013603 -2.052442 0.460300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5799577 0.4977134 0.4164716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5497222849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000778 -0.000222 -0.000225 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224334248235 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9943 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 -0.000163166 -0.002091498 0.000457587 2 6 0.000157275 0.000913034 -0.000576578 3 6 0.000153040 0.000387950 -0.000384776 4 6 0.000949348 0.000928886 0.000047287 5 1 0.000114430 -0.000077650 -0.000046721 6 1 0.000009612 0.000050674 0.000015871 7 6 0.000169303 0.000132918 0.000167042 8 6 -0.001204424 -0.000228183 0.000650146 9 8 -0.000034723 -0.000055454 -0.000049890 10 8 0.000102052 0.000006380 -0.000060550 11 8 -0.000125538 -0.000042446 -0.000095782 12 8 -0.000043854 0.000179018 0.000005718 13 6 0.000006087 -0.000027352 0.000018574 14 1 0.000019703 -0.000006855 -0.000008147 15 1 -0.000013845 0.000016648 -0.000026291 16 1 0.000014259 -0.000011180 0.000004143 17 6 0.000031511 -0.000028094 0.000002555 18 1 0.000003138 0.000000131 0.000001798 19 1 -0.000004148 0.000009444 0.000002122 20 1 0.000003117 0.000017317 -0.000012199 21 1 -0.000000429 0.000009437 -0.000081085 22 1 -0.000142749 -0.000083123 -0.000030826 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091498 RMS 0.000389937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001318684 RMS 0.000277803 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -8.79D-06 DEPred=-5.55D-06 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-02 DXNew= 5.8404D-01 2.5383D-01 Trust test= 1.58D+00 RLast= 8.46D-02 DXMaxT set to 3.47D-01 ITU= 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00083 0.00850 0.00984 0.00998 0.01345 Eigenvalues --- 0.01941 0.01950 0.02116 0.02231 0.02660 Eigenvalues --- 0.03301 0.03404 0.04096 0.05200 0.05590 Eigenvalues --- 0.10266 0.10278 0.10905 0.10907 0.15948 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16012 0.16029 0.16064 0.16093 0.21913 Eigenvalues --- 0.24858 0.24938 0.24997 0.25031 0.25131 Eigenvalues --- 0.25668 0.31638 0.33499 0.33847 0.33950 Eigenvalues --- 0.34110 0.34139 0.34166 0.34232 0.34250 Eigenvalues --- 0.34279 0.34322 0.34590 0.35138 0.37745 Eigenvalues --- 0.37925 0.48946 0.49432 0.51814 0.56938 Eigenvalues --- 1.00305 1.019061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.27666487D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65991 -0.58004 -0.63626 0.31794 0.23845 Iteration 1 RMS(Cart)= 0.00793262 RMS(Int)= 0.00002987 Iteration 2 RMS(Cart)= 0.00004970 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52499 -0.00035 0.00004 -0.00012 -0.00008 2.52491 R2 2.77781 -0.00047 0.00031 -0.00023 0.00008 2.77788 R3 2.07402 0.00003 0.00027 -0.00012 0.00015 2.07417 R4 5.89784 -0.00039 0.00000 0.00000 0.00000 5.89784 R5 2.06995 -0.00013 -0.00055 -0.00007 -0.00062 2.06934 R6 2.80231 0.00015 0.00043 0.00016 0.00060 2.80290 R7 2.52777 -0.00037 0.00012 -0.00020 -0.00008 2.52769 R8 2.08233 -0.00004 -0.00010 -0.00008 -0.00018 2.08215 R9 2.78969 0.00002 -0.00001 0.00004 0.00003 2.78972 R10 5.95678 0.00123 0.00000 0.00000 0.00000 5.95678 R11 2.07893 -0.00016 -0.00047 -0.00030 -0.00077 2.07816 R12 2.28455 0.00006 0.00007 -0.00001 0.00006 2.28460 R13 2.61232 -0.00012 -0.00030 -0.00017 -0.00047 2.61185 R14 2.28021 -0.00008 0.00004 -0.00012 -0.00008 2.28013 R15 2.60613 -0.00009 -0.00046 0.00011 -0.00036 2.60578 R16 2.74484 0.00003 0.00006 0.00007 0.00013 2.74497 R17 2.74856 0.00002 -0.00001 0.00013 0.00013 2.74869 R18 2.06949 0.00002 0.00011 0.00002 0.00013 2.06963 R19 2.07063 -0.00001 -0.00003 -0.00007 -0.00010 2.07053 R20 2.06912 0.00000 -0.00004 0.00001 -0.00003 2.06908 R21 2.06871 0.00000 -0.00002 0.00003 0.00001 2.06872 R22 2.06776 0.00000 0.00000 -0.00002 -0.00001 2.06774 R23 2.07063 0.00000 0.00006 -0.00007 0.00000 2.07063 A1 2.17683 0.00132 0.00000 0.00000 0.00000 2.17684 A2 2.10800 -0.00066 -0.00049 0.00033 -0.00016 2.10785 A3 1.99809 -0.00066 0.00053 -0.00036 0.00017 1.99826 A4 2.13783 0.00009 0.00042 0.00036 0.00078 2.13860 A5 2.17141 -0.00023 -0.00134 -0.00074 -0.00207 2.16933 A6 1.97343 0.00013 0.00099 0.00034 0.00133 1.97476 A7 2.14135 -0.00003 -0.00049 0.00019 -0.00029 2.14106 A8 2.16129 -0.00001 0.00017 -0.00043 -0.00026 2.16103 A9 1.98033 0.00004 0.00031 0.00025 0.00056 1.98089 A10 2.15851 -0.00099 -0.00206 -0.00048 -0.00254 2.15598 A11 2.00599 0.00048 0.00097 0.00014 0.00110 2.00709 A12 2.11857 0.00051 0.00106 0.00035 0.00141 2.11998 A13 2.23381 -0.00005 -0.00039 0.00020 -0.00018 2.23363 A14 1.92923 -0.00001 -0.00008 -0.00040 -0.00047 1.92875 A15 2.12011 0.00006 0.00044 0.00020 0.00064 2.12075 A16 2.24330 0.00013 0.00024 0.00029 0.00052 2.24382 A17 1.90559 -0.00023 -0.00087 -0.00026 -0.00112 1.90446 A18 2.13357 0.00011 0.00067 -0.00001 0.00066 2.13424 A19 2.03476 0.00003 0.00006 0.00005 0.00011 2.03487 A20 2.04235 0.00004 -0.00009 0.00010 0.00001 2.04236 A21 1.88224 0.00000 -0.00003 0.00042 0.00039 1.88263 A22 1.93573 -0.00002 -0.00012 -0.00029 -0.00042 1.93531 A23 1.79766 0.00001 -0.00005 -0.00010 -0.00015 1.79751 A24 1.93573 0.00003 0.00024 0.00004 0.00029 1.93602 A25 1.95331 -0.00002 -0.00011 -0.00006 -0.00017 1.95314 A26 1.95358 -0.00001 0.00004 -0.00001 0.00003 1.95361 A27 1.79369 0.00000 0.00001 -0.00006 -0.00005 1.79364 A28 1.89615 -0.00001 -0.00004 0.00023 0.00019 1.89634 A29 1.92630 -0.00001 -0.00002 -0.00018 -0.00020 1.92610 A30 1.95588 0.00000 -0.00004 0.00002 -0.00001 1.95587 A31 1.95454 -0.00001 -0.00014 -0.00002 -0.00016 1.95437 A32 1.93202 0.00002 0.00021 0.00001 0.00021 1.93223 D1 3.12222 0.00005 0.00139 -0.00117 0.00022 3.12244 D2 0.01776 0.00003 -0.00112 0.00025 -0.00087 0.01688 D3 0.00648 -0.00005 -0.00104 0.00031 -0.00073 0.00575 D4 -3.09798 -0.00006 -0.00355 0.00173 -0.00182 -3.09981 D5 0.88854 -0.00009 0.00577 0.00226 0.00803 0.89658 D6 -2.26924 -0.00005 0.00392 0.00259 0.00652 -2.26273 D7 -2.27745 0.00000 0.00805 0.00087 0.00892 -2.26853 D8 0.84795 0.00004 0.00620 0.00121 0.00741 0.85535 D9 1.80685 -0.00006 -0.00378 -0.00274 -0.00651 1.80034 D10 -1.37545 -0.00002 -0.00252 -0.00224 -0.00476 -1.38021 D11 -1.30070 -0.00008 -0.00607 -0.00144 -0.00751 -1.30822 D12 1.80018 -0.00003 -0.00482 -0.00094 -0.00576 1.79442 D13 -0.01403 -0.00001 0.00116 -0.00109 0.00007 -0.01396 D14 -3.13842 -0.00004 0.00313 -0.00145 0.00168 -3.13674 D15 -3.13228 -0.00005 0.00117 -0.00167 -0.00050 -3.13277 D16 0.02652 -0.00008 0.00314 -0.00202 0.00112 0.02764 D17 2.80725 0.00004 -0.00948 -0.00884 -0.01832 2.78893 D18 -0.34328 -0.00005 -0.01086 -0.00890 -0.01976 -0.36304 D19 -0.31292 0.00000 -0.00947 -0.00937 -0.01883 -0.33176 D20 2.81972 -0.00008 -0.01084 -0.00943 -0.02027 2.79946 D21 3.12301 0.00006 -0.00040 0.00123 0.00084 3.12385 D22 -0.02685 -0.00002 -0.00167 0.00118 -0.00049 -0.02734 D23 3.13781 -0.00004 -0.00407 0.00036 -0.00372 3.13410 D24 -0.04143 0.00001 -0.00292 0.00083 -0.00209 -0.04352 D25 2.89050 0.00001 0.00197 0.00169 0.00366 2.89416 D26 -1.31786 0.00000 0.00191 0.00179 0.00370 -1.31416 D27 0.80343 0.00002 0.00213 0.00184 0.00397 0.80740 D28 -1.49358 0.00001 0.00476 0.00432 0.00908 -1.48450 D29 0.62916 0.00003 0.00496 0.00447 0.00943 0.63859 D30 2.72186 0.00002 0.00493 0.00425 0.00918 2.73104 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.033335 0.001800 NO RMS Displacement 0.007943 0.001200 NO Predicted change in Energy=-2.668259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777639 2.186627 -0.063888 2 6 0 -2.010328 1.723637 0.162706 3 6 0 0.624162 0.203147 -0.536026 4 6 0 0.451563 1.389567 0.057083 5 1 0 -2.901175 2.354869 0.078661 6 1 0 -0.154915 -0.272195 -1.153370 7 6 0 1.851495 -0.607507 -0.410224 8 6 0 -2.316621 0.337012 0.590996 9 8 0 1.984400 -1.792228 -0.611107 10 8 0 -2.616394 -0.061999 1.689536 11 8 0 2.916672 0.183449 -0.022827 12 8 0 -2.259584 -0.497307 -0.505395 13 6 0 -2.524590 -1.908988 -0.275985 14 1 0 -1.587512 -2.379807 0.039729 15 1 0 -3.304202 -2.041868 0.482340 16 1 0 -2.847582 -2.261984 -1.260822 17 6 0 4.191161 -0.488060 0.163524 18 1 0 4.900302 0.345060 0.201544 19 1 0 4.159359 -1.044041 1.105412 20 1 0 4.393896 -1.161095 -0.677037 21 1 0 -0.614128 3.235811 -0.341756 22 1 0 1.244685 1.847969 0.665525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336124 0.000000 3 C 2.474299 3.121003 0.000000 4 C 1.469992 2.486698 1.337595 0.000000 5 H 2.134954 1.095045 4.175614 3.489000 0.000000 6 H 2.760537 3.026212 1.101828 2.143470 3.995160 7 C 3.852205 4.547105 1.476256 2.483242 5.621614 8 C 2.493676 1.483232 3.152191 3.009282 2.162391 9 O 4.874382 5.377541 2.416073 3.594424 6.445389 10 O 3.392910 2.426318 3.940132 3.766205 2.918435 11 O 4.202659 5.165456 2.349332 2.745518 6.210693 12 O 3.097514 2.332612 2.967754 3.350670 2.981219 13 C 4.457677 3.694980 3.800444 4.455208 4.295121 14 H 4.638853 4.127003 3.448862 4.285593 4.913693 15 H 4.956013 3.994409 4.637803 5.105033 4.433586 16 H 5.050491 4.314232 4.319168 5.094610 4.807537 17 C 5.647534 6.584077 3.700083 4.185858 7.641378 18 H 5.975018 7.046900 4.341603 4.571996 8.057138 19 H 6.014851 6.827429 4.092361 4.557324 7.903034 20 H 6.190959 7.073962 4.011475 4.752557 8.133335 21 H 1.097603 2.119086 3.281487 2.168730 2.486643 22 H 2.176357 3.295967 2.129369 1.099717 4.217761 6 7 8 9 10 6 H 0.000000 7 C 2.165728 0.000000 8 C 2.843750 4.389504 0.000000 9 O 2.679780 1.208959 4.947474 0.000000 10 O 3.766321 4.966750 1.206592 5.427150 0.000000 11 O 3.304600 1.382132 5.271405 2.262411 5.797176 12 O 2.213634 4.113656 1.378917 4.438400 2.265950 13 C 3.010690 4.567493 2.416489 4.522934 2.698716 14 H 2.813867 3.894903 2.866461 3.677961 3.025342 15 H 3.965514 5.425429 2.578021 5.406225 2.418736 16 H 3.349815 5.053923 3.235108 4.898046 3.687546 17 C 4.546337 2.411947 6.573789 2.677816 6.989495 18 H 5.269916 3.252210 7.227428 3.705520 7.673365 19 H 4.930599 2.795345 6.641555 2.869959 6.871422 20 H 4.659262 2.615617 6.991658 2.491656 7.480164 21 H 3.629835 4.566737 3.488774 5.666223 4.360133 22 H 3.124477 2.748603 3.869296 3.927850 4.427698 11 12 13 14 15 11 O 0.000000 12 O 5.243083 0.000000 13 C 5.835213 1.454545 0.000000 14 H 5.182844 2.071870 1.095199 0.000000 15 H 6.626199 2.110099 1.095678 1.804753 0.000000 16 H 6.382742 2.007610 1.094912 1.814688 1.815369 17 C 1.452574 6.485340 6.878482 6.081701 7.661360 18 H 2.002810 7.243846 7.774174 7.038666 8.549278 19 H 2.079406 6.640515 6.879794 5.995538 7.555702 20 H 2.101899 6.688712 6.970340 6.146240 7.834580 21 H 4.678160 4.082949 5.488456 5.712108 5.980764 22 H 2.457640 4.376217 5.404498 5.127090 5.988052 16 17 18 19 20 16 H 0.000000 17 C 7.397261 0.000000 18 H 8.304511 1.094721 0.000000 19 H 7.495310 1.094203 1.815372 0.000000 20 H 7.347909 1.095729 1.815724 1.801620 0.000000 21 H 6.004894 6.100272 6.249845 6.572489 6.672743 22 H 6.111397 3.793515 3.979642 4.129474 4.557902 21 22 21 H 0.000000 22 H 2.529013 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968956 -2.087334 -0.433362 2 6 0 2.169323 -1.535256 -0.234473 3 6 0 -0.640912 -0.211082 -0.534141 4 6 0 -0.312885 -1.439788 -0.119606 5 1 0 3.103466 -2.057882 -0.465478 6 1 0 0.037781 0.414731 -1.135605 7 6 0 -1.921724 0.449453 -0.213915 8 6 0 2.383643 -0.190525 0.353527 9 8 0 -2.177490 1.630669 -0.243817 10 8 0 2.736689 0.093867 1.471715 11 8 0 -2.874987 -0.487379 0.138113 12 8 0 2.160158 0.766263 -0.613957 13 6 0 2.314652 2.156820 -0.216237 14 1 0 1.368455 2.487084 0.225463 15 1 0 3.139579 2.270059 0.495931 16 1 0 2.521134 2.662698 -1.165071 17 6 0 -4.184967 0.023416 0.502823 18 1 0 -4.810227 -0.874849 0.478647 19 1 0 -4.125116 0.455648 1.506253 20 1 0 -4.517123 0.773910 -0.223161 21 1 0 0.878371 -3.103821 -0.837443 22 1 0 -1.007790 -2.049167 0.476332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5813988 0.4979800 0.4165727 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5826594172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000284 0.000123 -0.000022 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224340138375 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9943 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 -0.000197494 -0.001781028 0.000501529 2 6 0.000230810 0.000673149 -0.000517642 3 6 0.000276592 0.000388477 -0.000383972 4 6 0.000769392 0.000881852 -0.000196886 5 1 0.000040306 -0.000051660 -0.000045310 6 1 -0.000012461 -0.000026077 0.000085761 7 6 0.000068257 0.000000108 0.000031305 8 6 -0.001146150 -0.000041251 0.000678917 9 8 0.000008539 -0.000000631 -0.000001947 10 8 0.000066792 -0.000002280 -0.000100029 11 8 -0.000042137 -0.000015714 -0.000027549 12 8 -0.000027704 0.000034792 -0.000050163 13 6 0.000014594 0.000005585 0.000023579 14 1 -0.000007992 -0.000001827 -0.000003121 15 1 0.000000018 0.000014558 -0.000017804 16 1 0.000009689 0.000002381 -0.000003494 17 6 0.000015481 -0.000021377 -0.000006222 18 1 -0.000003704 0.000006556 0.000003318 19 1 0.000000819 0.000000332 -0.000004617 20 1 -0.000008996 0.000014049 0.000002690 21 1 0.000034622 -0.000012438 -0.000026338 22 1 -0.000089272 -0.000067553 0.000057995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001781028 RMS 0.000345075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001200369 RMS 0.000244901 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.89D-06 DEPred=-2.67D-06 R= 2.21D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-02 DXNew= 5.8404D-01 1.4187D-01 Trust test= 2.21D+00 RLast= 4.73D-02 DXMaxT set to 3.47D-01 ITU= 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00083 0.00541 0.00986 0.01000 0.01342 Eigenvalues --- 0.01939 0.01967 0.02141 0.02233 0.02785 Eigenvalues --- 0.02997 0.03678 0.04075 0.05032 0.05603 Eigenvalues --- 0.10258 0.10273 0.10906 0.10908 0.15924 Eigenvalues --- 0.15958 0.15999 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16017 0.16065 0.16305 0.21973 Eigenvalues --- 0.23767 0.24892 0.25005 0.25014 0.25075 Eigenvalues --- 0.25393 0.30686 0.33379 0.33552 0.33869 Eigenvalues --- 0.33975 0.34140 0.34165 0.34240 0.34250 Eigenvalues --- 0.34271 0.34281 0.34323 0.35121 0.37767 Eigenvalues --- 0.37929 0.48680 0.49494 0.51703 0.56952 Eigenvalues --- 1.00267 1.019431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.88476491D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54523 -0.23784 -0.73959 0.56411 -0.13191 Iteration 1 RMS(Cart)= 0.00417045 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00001153 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52491 -0.00034 -0.00014 0.00016 0.00001 2.52492 R2 2.77788 -0.00046 0.00017 0.00017 0.00034 2.77822 R3 2.07417 0.00000 0.00006 -0.00001 0.00005 2.07422 R4 5.89784 -0.00033 0.00000 0.00000 0.00000 5.89784 R5 2.06934 -0.00006 -0.00056 0.00008 -0.00049 2.06885 R6 2.80290 0.00006 0.00037 0.00015 0.00052 2.80342 R7 2.52769 -0.00030 0.00009 0.00002 0.00010 2.52779 R8 2.08215 -0.00003 -0.00017 -0.00003 -0.00020 2.08195 R9 2.78972 0.00004 0.00001 0.00018 0.00018 2.78990 R10 5.95678 0.00120 0.00000 0.00000 0.00000 5.95678 R11 2.07816 -0.00006 -0.00069 0.00013 -0.00057 2.07760 R12 2.28460 0.00000 0.00007 -0.00005 0.00003 2.28463 R13 2.61185 -0.00005 -0.00039 0.00007 -0.00032 2.61153 R14 2.28013 -0.00011 -0.00012 -0.00008 -0.00020 2.27993 R15 2.60578 0.00001 -0.00033 0.00022 -0.00010 2.60567 R16 2.74497 0.00000 0.00011 -0.00004 0.00007 2.74504 R17 2.74869 -0.00002 0.00006 -0.00011 -0.00005 2.74864 R18 2.06963 -0.00001 0.00008 -0.00007 0.00002 2.06964 R19 2.07053 -0.00001 -0.00006 -0.00005 -0.00011 2.07043 R20 2.06908 0.00000 -0.00002 0.00001 -0.00001 2.06907 R21 2.06872 0.00000 0.00001 0.00001 0.00002 2.06874 R22 2.06774 0.00000 0.00000 -0.00003 -0.00002 2.06772 R23 2.07063 -0.00001 -0.00001 -0.00005 -0.00006 2.07057 A1 2.17684 0.00115 0.00000 0.00000 0.00000 2.17683 A2 2.10785 -0.00054 -0.00002 0.00034 0.00032 2.10817 A3 1.99826 -0.00062 0.00006 -0.00035 -0.00028 1.99798 A4 2.13860 0.00007 0.00058 0.00014 0.00072 2.13932 A5 2.16933 -0.00013 -0.00150 -0.00004 -0.00155 2.16778 A6 1.97476 0.00006 0.00098 -0.00011 0.00087 1.97563 A7 2.14106 0.00001 -0.00028 0.00017 -0.00011 2.14095 A8 2.16103 -0.00002 -0.00004 -0.00012 -0.00016 2.16087 A9 1.98089 0.00001 0.00031 -0.00006 0.00025 1.98114 A10 2.15598 -0.00080 -0.00176 -0.00003 -0.00180 2.15418 A11 2.00709 0.00039 0.00072 0.00000 0.00072 2.00781 A12 2.11998 0.00041 0.00103 0.00005 0.00108 2.12106 A13 2.23363 0.00002 -0.00023 0.00026 0.00003 2.23366 A14 1.92875 -0.00002 -0.00013 -0.00017 -0.00030 1.92845 A15 2.12075 0.00000 0.00036 -0.00009 0.00027 2.12102 A16 2.24382 0.00011 0.00067 0.00021 0.00089 2.24471 A17 1.90446 -0.00014 -0.00132 0.00000 -0.00132 1.90314 A18 2.13424 0.00003 0.00067 -0.00019 0.00047 2.13471 A19 2.03487 0.00000 0.00010 -0.00005 0.00005 2.03492 A20 2.04236 -0.00001 0.00011 -0.00011 0.00000 2.04236 A21 1.88263 0.00001 0.00005 0.00024 0.00029 1.88292 A22 1.93531 -0.00002 -0.00018 -0.00015 -0.00033 1.93499 A23 1.79751 -0.00001 0.00005 -0.00020 -0.00016 1.79736 A24 1.93602 0.00001 0.00029 -0.00004 0.00025 1.93626 A25 1.95314 0.00000 -0.00015 0.00004 -0.00011 1.95303 A26 1.95361 0.00000 -0.00007 0.00010 0.00003 1.95364 A27 1.79364 -0.00001 -0.00002 -0.00008 -0.00011 1.79353 A28 1.89634 0.00001 0.00007 0.00009 0.00015 1.89650 A29 1.92610 -0.00002 -0.00011 -0.00011 -0.00022 1.92589 A30 1.95587 0.00000 -0.00004 0.00005 0.00002 1.95588 A31 1.95437 0.00001 -0.00011 0.00010 -0.00001 1.95436 A32 1.93223 0.00001 0.00020 -0.00006 0.00015 1.93238 D1 3.12244 0.00007 0.00185 0.00017 0.00202 3.12446 D2 0.01688 0.00005 0.00009 0.00050 0.00059 0.01747 D3 0.00575 -0.00004 -0.00028 0.00043 0.00015 0.00590 D4 -3.09981 -0.00005 -0.00203 0.00075 -0.00128 -3.10109 D5 0.89658 -0.00017 0.00531 -0.00038 0.00493 0.90150 D6 -2.26273 -0.00007 0.00512 0.00014 0.00526 -2.25747 D7 -2.26853 -0.00007 0.00731 -0.00061 0.00670 -2.26183 D8 0.85535 0.00003 0.00713 -0.00010 0.00703 0.86238 D9 1.80034 -0.00003 -0.00552 -0.00137 -0.00689 1.79345 D10 -1.38021 -0.00002 -0.00512 -0.00067 -0.00579 -1.38599 D11 -1.30822 -0.00004 -0.00713 -0.00108 -0.00820 -1.31642 D12 1.79442 -0.00003 -0.00673 -0.00037 -0.00710 1.78732 D13 -0.01396 -0.00002 -0.00191 -0.00102 -0.00293 -0.01689 D14 -3.13674 -0.00012 -0.00171 -0.00156 -0.00327 -3.14001 D15 -3.13277 0.00000 -0.00175 -0.00014 -0.00190 -3.13467 D16 0.02764 -0.00010 -0.00155 -0.00069 -0.00224 0.02539 D17 2.78893 0.00000 -0.00278 -0.00470 -0.00748 2.78145 D18 -0.36304 -0.00003 -0.00364 -0.00458 -0.00822 -0.37127 D19 -0.33176 0.00002 -0.00263 -0.00390 -0.00653 -0.33829 D20 2.79946 -0.00001 -0.00350 -0.00378 -0.00728 2.79218 D21 3.12385 0.00003 0.00152 0.00004 0.00156 3.12541 D22 -0.02734 0.00001 0.00071 0.00016 0.00087 -0.02647 D23 3.13410 0.00000 -0.00119 0.00008 -0.00111 3.13299 D24 -0.04352 0.00001 -0.00082 0.00074 -0.00008 -0.04360 D25 2.89416 0.00000 0.00110 0.00128 0.00237 2.89653 D26 -1.31416 0.00001 0.00107 0.00133 0.00240 -1.31176 D27 0.80740 0.00001 0.00129 0.00126 0.00255 0.80995 D28 -1.48450 0.00001 0.00260 0.00273 0.00532 -1.47917 D29 0.63859 0.00002 0.00287 0.00275 0.00561 0.64421 D30 2.73104 0.00001 0.00273 0.00268 0.00540 2.73645 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.019871 0.001800 NO RMS Displacement 0.004173 0.001200 NO Predicted change in Energy=-1.468223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777658 2.185916 -0.063284 2 6 0 -2.011098 1.723631 0.160693 3 6 0 0.624837 0.203833 -0.534083 4 6 0 0.451120 1.388565 0.062188 5 1 0 -2.901923 2.353775 0.071740 6 1 0 -0.153058 -0.269528 -1.154246 7 6 0 1.851584 -0.607703 -0.407119 8 6 0 -2.316720 0.337182 0.590983 9 8 0 1.983095 -1.793209 -0.604342 10 8 0 -2.612437 -0.062025 1.690434 11 8 0 2.917840 0.183827 -0.024497 12 8 0 -2.262831 -0.496505 -0.505978 13 6 0 -2.526034 -1.908466 -0.276384 14 1 0 -1.588918 -2.377962 0.041213 15 1 0 -3.306961 -2.041848 0.480419 16 1 0 -2.846650 -2.262277 -1.261696 17 6 0 4.192617 -0.487571 0.160586 18 1 0 4.901717 0.345662 0.197127 19 1 0 4.162220 -1.043037 1.102810 20 1 0 4.394115 -1.160913 -0.679988 21 1 0 -0.612881 3.234172 -0.343997 22 1 0 1.241048 1.844546 0.676040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336132 0.000000 3 C 2.473318 3.121002 0.000000 4 C 1.470172 2.486863 1.337651 0.000000 5 H 2.135160 1.094788 4.174602 3.489214 0.000000 6 H 2.758537 3.025568 1.101723 2.143365 3.992620 7 C 3.851681 4.547290 1.476353 2.483271 5.620986 8 C 2.492909 1.483508 3.152191 3.007651 2.163036 9 O 4.873186 5.376525 2.416190 3.593730 6.443443 10 O 3.390454 2.426991 3.936890 3.760422 2.922339 11 O 4.203162 5.167178 2.349030 2.746565 6.211889 12 O 3.097918 2.331700 2.971513 3.352884 2.977632 13 C 4.457151 3.694364 3.802131 4.455164 4.292922 14 H 4.636598 4.124994 3.449252 4.283564 4.910626 15 H 4.956508 3.995036 4.640186 5.105470 4.433123 16 H 5.050083 4.313792 4.319993 5.094762 4.805106 17 C 5.648122 6.586008 3.699954 4.186690 7.642881 18 H 5.975756 7.048911 4.341254 4.573147 8.058848 19 H 6.015673 6.830220 4.092332 4.557176 7.905919 20 H 6.191028 7.074892 4.011393 4.753723 8.133283 21 H 1.097630 2.119306 3.278877 2.168720 2.487498 22 H 2.176766 3.294944 2.129802 1.099418 4.217665 6 7 8 9 10 6 H 0.000000 7 C 2.165907 0.000000 8 C 2.845233 4.389051 0.000000 9 O 2.680886 1.208974 4.945278 0.000000 10 O 3.766139 4.962356 1.206486 5.420508 0.000000 11 O 3.303374 1.381962 5.272850 2.262441 5.795291 12 O 2.218763 4.117104 1.378862 4.440608 2.266103 13 C 3.014593 4.568656 2.416417 4.522508 2.699108 14 H 2.817146 3.895109 2.864253 3.676677 3.021768 15 H 3.969931 5.427253 2.579260 5.405850 2.422023 16 H 3.352317 5.053842 3.235804 4.896792 3.689314 17 C 4.545461 2.411878 6.575478 2.678020 6.987867 18 H 5.268342 3.252281 7.229179 3.706141 7.671942 19 H 4.930948 2.794359 6.644067 2.868051 6.870493 20 H 4.657926 2.616288 6.992493 2.493700 7.477849 21 H 3.625445 4.564819 3.488525 5.664047 4.359134 22 H 3.124546 2.749457 3.864853 3.927248 4.417392 11 12 13 14 15 11 O 0.000000 12 O 5.247287 0.000000 13 C 5.837542 1.454518 0.000000 14 H 5.184394 2.072066 1.095208 0.000000 15 H 6.629985 2.109804 1.095623 1.804867 0.000000 16 H 6.383058 2.007462 1.094905 1.814619 1.815335 17 C 1.452614 6.489776 6.881144 6.083911 7.665620 18 H 2.002768 7.248059 7.776683 7.040652 8.553528 19 H 2.079543 6.645914 6.883595 5.998717 7.561326 20 H 2.101757 6.692282 6.972101 6.148010 7.837675 21 H 4.676823 4.082466 5.487391 5.709386 5.981147 22 H 2.461782 4.376626 5.402140 5.122625 5.985541 16 17 18 19 20 16 H 0.000000 17 C 7.397549 0.000000 18 H 8.304619 1.094731 0.000000 19 H 7.496779 1.094190 1.815379 0.000000 20 H 7.347112 1.095699 1.815699 1.801677 0.000000 21 H 6.003570 6.099081 6.248768 6.571861 6.670807 22 H 6.109835 3.796870 3.984534 4.129591 4.562174 21 22 21 H 0.000000 22 H 2.531519 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968698 -2.086926 -0.432310 2 6 0 2.169688 -1.535262 -0.235997 3 6 0 -0.641279 -0.212062 -0.533091 4 6 0 -0.312362 -1.439291 -0.114725 5 1 0 3.103286 -2.056437 -0.471230 6 1 0 0.036471 0.411696 -1.137553 7 6 0 -1.921480 0.449586 -0.212274 8 6 0 2.383569 -0.190842 0.353565 9 8 0 -2.175423 1.631285 -0.239070 10 8 0 2.732357 0.093582 1.472966 11 8 0 -2.876421 -0.487026 0.135096 12 8 0 2.163671 0.765386 -0.615215 13 6 0 2.316475 2.156139 -0.217621 14 1 0 1.370438 2.485177 0.225355 15 1 0 3.142338 2.270326 0.493224 16 1 0 2.520856 2.662253 -1.166775 17 6 0 -4.186808 0.024145 0.497970 18 1 0 -4.812281 -0.873946 0.472461 19 1 0 -4.128507 0.456050 1.501619 20 1 0 -4.517420 0.774852 -0.228454 21 1 0 0.876490 -3.102401 -0.838636 22 1 0 -1.004147 -2.046307 0.486677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5821324 0.4979072 0.4165393 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5795040305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 0.000144 0.000118 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224342269784 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9943 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 -0.000196075 -0.001690941 0.000483024 2 6 0.000360658 0.000517871 -0.000456880 3 6 0.000371934 0.000398059 -0.000226046 4 6 0.000538153 0.000750587 -0.000297758 5 1 -0.000005462 -0.000010602 -0.000013636 6 1 0.000001756 -0.000023114 0.000028312 7 6 -0.000049991 -0.000048504 -0.000026727 8 6 -0.001076104 0.000130072 0.000561791 9 8 0.000015054 0.000028830 0.000010662 10 8 0.000025631 -0.000009778 -0.000059593 11 8 0.000021558 0.000026104 -0.000002569 12 8 -0.000028911 -0.000037038 -0.000065268 13 6 0.000020487 0.000011472 0.000011279 14 1 -0.000016693 -0.000008827 0.000007827 15 1 0.000002018 -0.000000068 -0.000003499 16 1 0.000004344 -0.000000571 -0.000010174 17 6 -0.000000156 -0.000004100 0.000000401 18 1 -0.000004078 0.000004480 0.000004892 19 1 0.000004346 -0.000007987 -0.000004628 20 1 -0.000005171 0.000002922 0.000005108 21 1 0.000024771 -0.000016163 0.000024589 22 1 -0.000008070 -0.000012704 0.000028895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690941 RMS 0.000314846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190695 RMS 0.000230821 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.13D-06 DEPred=-1.47D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 5.8404D-01 8.0650D-02 Trust test= 1.45D+00 RLast= 2.69D-02 DXMaxT set to 3.47D-01 ITU= 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00083 0.00441 0.00987 0.01005 0.01428 Eigenvalues --- 0.01867 0.01956 0.02152 0.02236 0.02471 Eigenvalues --- 0.02972 0.03513 0.04180 0.05068 0.05637 Eigenvalues --- 0.10256 0.10275 0.10908 0.10910 0.15912 Eigenvalues --- 0.15968 0.15999 0.16000 0.16001 0.16008 Eigenvalues --- 0.16015 0.16020 0.16066 0.16316 0.21993 Eigenvalues --- 0.23456 0.24890 0.24994 0.25017 0.25072 Eigenvalues --- 0.25405 0.31147 0.33386 0.33602 0.33894 Eigenvalues --- 0.34006 0.34140 0.34166 0.34241 0.34253 Eigenvalues --- 0.34276 0.34295 0.34323 0.35183 0.37775 Eigenvalues --- 0.37936 0.48797 0.49795 0.52126 0.56987 Eigenvalues --- 1.00334 1.016281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.03926161D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43028 -0.51589 -0.05376 0.23080 -0.09143 Iteration 1 RMS(Cart)= 0.00200944 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52492 -0.00042 0.00003 -0.00016 -0.00013 2.52479 R2 2.77822 -0.00051 0.00010 -0.00003 0.00007 2.77829 R3 2.07422 -0.00002 0.00000 -0.00005 -0.00005 2.07417 R4 5.89784 -0.00033 0.00000 0.00000 0.00000 5.89784 R5 2.06885 0.00000 -0.00008 -0.00001 -0.00009 2.06876 R6 2.80342 -0.00004 0.00015 -0.00018 -0.00003 2.80339 R7 2.52779 -0.00036 0.00002 -0.00005 -0.00004 2.52776 R8 2.08195 -0.00001 -0.00005 -0.00001 -0.00006 2.08189 R9 2.78990 -0.00002 0.00008 -0.00012 -0.00004 2.78987 R10 5.95678 0.00119 0.00000 0.00000 0.00000 5.95678 R11 2.07760 0.00001 -0.00009 0.00001 -0.00008 2.07752 R12 2.28463 -0.00003 0.00000 -0.00003 -0.00003 2.28460 R13 2.61153 0.00003 -0.00005 0.00007 0.00002 2.61156 R14 2.27993 -0.00006 -0.00007 -0.00003 -0.00010 2.27983 R15 2.60567 0.00007 0.00005 0.00011 0.00016 2.60583 R16 2.74504 0.00000 0.00001 0.00001 0.00002 2.74506 R17 2.74864 0.00000 -0.00003 0.00001 -0.00002 2.74862 R18 2.06964 -0.00001 -0.00002 -0.00001 -0.00003 2.06962 R19 2.07043 0.00000 -0.00003 0.00000 -0.00003 2.07039 R20 2.06907 0.00001 0.00000 0.00003 0.00003 2.06910 R21 2.06874 0.00000 0.00001 0.00000 0.00001 2.06875 R22 2.06772 0.00000 -0.00001 0.00001 0.00000 2.06772 R23 2.07057 -0.00001 -0.00003 -0.00001 -0.00003 2.07054 A1 2.17683 0.00107 0.00000 0.00000 0.00000 2.17683 A2 2.10817 -0.00051 0.00018 0.00007 0.00024 2.10841 A3 1.99798 -0.00056 -0.00017 -0.00007 -0.00024 1.99774 A4 2.13932 0.00004 0.00019 0.00001 0.00021 2.13953 A5 2.16778 -0.00007 -0.00034 0.00002 -0.00032 2.16746 A6 1.97563 0.00003 0.00015 -0.00004 0.00011 1.97574 A7 2.14095 0.00002 0.00002 0.00012 0.00014 2.14109 A8 2.16087 -0.00002 -0.00005 -0.00008 -0.00014 2.16074 A9 1.98114 -0.00001 0.00002 -0.00004 -0.00001 1.98113 A10 2.15418 -0.00064 -0.00037 0.00017 -0.00020 2.15398 A11 2.00781 0.00032 0.00014 -0.00007 0.00007 2.00788 A12 2.12106 0.00032 0.00023 -0.00009 0.00014 2.12120 A13 2.23366 0.00003 0.00006 0.00011 0.00017 2.23383 A14 1.92845 -0.00002 -0.00007 -0.00011 -0.00018 1.92827 A15 2.12102 -0.00001 0.00001 -0.00001 0.00001 2.12103 A16 2.24471 0.00004 0.00027 0.00010 0.00036 2.24507 A17 1.90314 -0.00002 -0.00030 -0.00004 -0.00034 1.90280 A18 2.13471 -0.00002 0.00004 -0.00006 -0.00001 2.13470 A19 2.03492 -0.00001 0.00001 -0.00003 -0.00002 2.03490 A20 2.04236 0.00000 0.00000 -0.00004 -0.00004 2.04232 A21 1.88292 0.00003 0.00009 0.00020 0.00029 1.88321 A22 1.93499 0.00000 -0.00008 -0.00001 -0.00010 1.93489 A23 1.79736 -0.00001 -0.00005 -0.00006 -0.00011 1.79725 A24 1.93626 -0.00001 0.00004 -0.00010 -0.00005 1.93621 A25 1.95303 0.00000 -0.00002 -0.00002 -0.00004 1.95299 A26 1.95364 0.00000 0.00002 0.00000 0.00002 1.95365 A27 1.79353 -0.00001 -0.00004 -0.00003 -0.00007 1.79346 A28 1.89650 0.00001 0.00004 0.00009 0.00013 1.89663 A29 1.92589 -0.00001 -0.00006 -0.00002 -0.00009 1.92580 A30 1.95588 0.00000 0.00001 0.00000 0.00001 1.95590 A31 1.95436 0.00001 0.00003 0.00002 0.00005 1.95441 A32 1.93238 -0.00001 0.00002 -0.00006 -0.00004 1.93234 D1 3.12446 0.00004 0.00039 0.00021 0.00060 3.12506 D2 0.01747 0.00004 0.00026 0.00025 0.00051 0.01798 D3 0.00590 -0.00004 0.00018 0.00029 0.00047 0.00638 D4 -3.10109 -0.00004 0.00005 0.00032 0.00038 -3.10071 D5 0.90150 -0.00017 0.00093 -0.00023 0.00071 0.90221 D6 -2.25747 -0.00008 0.00111 -0.00025 0.00086 -2.25661 D7 -2.26183 -0.00010 0.00113 -0.00030 0.00084 -2.26099 D8 0.86238 -0.00001 0.00131 -0.00032 0.00099 0.86337 D9 1.79345 -0.00001 -0.00198 -0.00072 -0.00270 1.79075 D10 -1.38599 -0.00002 -0.00173 -0.00069 -0.00242 -1.38842 D11 -1.31642 -0.00001 -0.00210 -0.00069 -0.00279 -1.31921 D12 1.78732 -0.00001 -0.00186 -0.00066 -0.00251 1.78481 D13 -0.01689 0.00002 -0.00104 -0.00014 -0.00118 -0.01807 D14 -3.14001 -0.00007 -0.00122 -0.00012 -0.00134 -3.14135 D15 -3.13467 0.00003 -0.00084 -0.00007 -0.00091 -3.13558 D16 0.02539 -0.00006 -0.00102 -0.00005 -0.00107 0.02432 D17 2.78145 0.00000 -0.00106 -0.00096 -0.00201 2.77944 D18 -0.37127 0.00000 -0.00091 -0.00125 -0.00216 -0.37343 D19 -0.33829 0.00000 -0.00087 -0.00089 -0.00176 -0.34005 D20 2.79218 0.00001 -0.00073 -0.00119 -0.00192 2.79027 D21 3.12541 0.00000 0.00032 0.00011 0.00043 3.12584 D22 -0.02647 0.00000 0.00046 -0.00016 0.00030 -0.02617 D23 3.13299 0.00001 0.00008 0.00015 0.00023 3.13322 D24 -0.04360 0.00001 0.00032 0.00019 0.00050 -0.04309 D25 2.89653 0.00001 0.00056 0.00089 0.00145 2.89799 D26 -1.31176 0.00001 0.00057 0.00092 0.00149 -1.31026 D27 0.80995 0.00001 0.00058 0.00090 0.00148 0.81142 D28 -1.47917 0.00001 0.00114 0.00172 0.00286 -1.47631 D29 0.64421 0.00001 0.00120 0.00172 0.00292 0.64713 D30 2.73645 0.00001 0.00115 0.00168 0.00283 2.73928 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006847 0.001800 NO RMS Displacement 0.002010 0.001200 NO Predicted change in Energy=-1.851063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777264 2.185333 -0.063042 2 6 0 -2.010915 1.723340 0.159963 3 6 0 0.625349 0.203284 -0.533000 4 6 0 0.451291 1.387763 0.063631 5 1 0 -2.901684 2.353288 0.069655 6 1 0 -0.152254 -0.270171 -1.153398 7 6 0 1.852217 -0.607997 -0.405801 8 6 0 -2.316650 0.337117 0.590848 9 8 0 1.983854 -1.793732 -0.601451 10 8 0 -2.610867 -0.062219 1.690596 11 8 0 2.918601 0.184354 -0.025196 12 8 0 -2.264521 -0.496431 -0.506407 13 6 0 -2.528353 -1.908253 -0.276745 14 1 0 -1.592004 -2.378078 0.042575 15 1 0 -3.310584 -2.041118 0.478775 16 1 0 -2.847436 -2.262243 -1.262508 17 6 0 4.193785 -0.486427 0.159392 18 1 0 4.902425 0.347210 0.195757 19 1 0 4.164112 -1.042071 1.101533 20 1 0 4.395256 -1.159539 -0.681351 21 1 0 -0.611809 3.233402 -0.343938 22 1 0 1.240474 1.843257 0.678730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336062 0.000000 3 C 2.473197 3.121003 0.000000 4 C 1.470208 2.486835 1.337631 0.000000 5 H 2.135176 1.094742 4.174407 3.489229 0.000000 6 H 2.758443 3.025495 1.101689 2.143401 3.992212 7 C 3.851538 4.547418 1.476333 2.483147 5.620929 8 C 2.492626 1.483492 3.152191 3.007210 2.163065 9 O 4.873050 5.376591 2.416257 3.593466 6.443341 10 O 3.389518 2.427138 3.935476 3.758493 2.923474 11 O 4.202948 5.167483 2.348878 2.746580 6.212004 12 O 3.098445 2.331469 2.973493 3.354216 2.976360 13 C 4.457513 3.694174 3.803958 4.456215 4.291864 14 H 4.636773 4.124426 3.451285 4.284513 4.909360 15 H 4.957233 3.995237 4.642478 5.106982 4.432311 16 H 5.050273 4.313706 4.321023 5.095369 4.804240 17 C 5.647930 6.586453 3.699843 4.186648 7.643148 18 H 5.975328 7.049062 4.341103 4.573052 8.058807 19 H 6.015776 6.831179 4.092120 4.557013 7.906877 20 H 6.190755 7.075156 4.011420 4.753799 8.133222 21 H 1.097601 2.119364 3.278402 2.168566 2.487809 22 H 2.176812 3.294697 2.129831 1.099378 4.217651 6 7 8 9 10 6 H 0.000000 7 C 2.165855 0.000000 8 C 2.845312 4.389306 0.000000 9 O 2.681202 1.208956 4.945345 0.000000 10 O 3.765145 4.961035 1.206432 5.418771 0.000000 11 O 3.302965 1.381976 5.273585 2.262442 5.794804 12 O 2.220690 4.119478 1.378944 4.443053 2.266123 13 C 3.016236 4.571292 2.416449 4.525325 2.699089 14 H 2.818954 3.898318 2.863215 3.680080 3.019479 15 H 3.971812 5.430545 2.580012 5.409174 2.423665 16 H 3.353246 5.055413 3.236253 4.898761 3.690107 17 C 4.545133 2.411880 6.576484 2.678007 6.987691 18 H 5.267937 3.252394 7.229886 3.706377 7.671488 19 H 4.930675 2.793803 6.645543 2.866822 6.870767 20 H 4.657645 2.616711 6.993437 2.494683 7.477701 21 H 3.625112 4.564165 3.488378 5.663556 4.358519 22 H 3.124573 2.749379 3.863847 3.926725 4.414469 11 12 13 14 15 11 O 0.000000 12 O 5.249741 0.000000 13 C 5.840512 1.454508 0.000000 14 H 5.188083 2.072259 1.095194 0.000000 15 H 6.633962 2.109713 1.095605 1.804807 0.000000 16 H 6.384665 2.007379 1.094920 1.814599 1.815343 17 C 1.452623 6.492542 6.884689 6.088295 7.670373 18 H 2.002723 7.250509 7.779899 7.044733 8.557904 19 H 2.079647 6.649099 6.887598 6.003263 7.566835 20 H 2.101690 6.694994 6.975718 6.152738 7.842388 21 H 4.675691 4.082831 5.487648 5.709543 5.981706 22 H 2.462434 4.377634 5.402853 5.123211 5.986692 16 17 18 19 20 16 H 0.000000 17 C 7.399602 0.000000 18 H 8.306390 1.094735 0.000000 19 H 7.499287 1.094189 1.815389 0.000000 20 H 7.349169 1.095683 1.815718 1.801639 0.000000 21 H 6.003658 6.097885 6.247251 6.571033 6.669519 22 H 6.110199 3.797260 3.985136 4.129351 4.562813 21 22 21 H 0.000000 22 H 2.531661 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967765 -2.086800 -0.431993 2 6 0 2.169069 -1.535682 -0.236544 3 6 0 -0.641601 -0.211543 -0.532256 4 6 0 -0.312820 -1.438628 -0.113423 5 1 0 3.102338 -2.056826 -0.472927 6 1 0 0.036132 0.412050 -1.136845 7 6 0 -1.921701 0.450264 -0.211449 8 6 0 2.383506 -0.191597 0.353541 9 8 0 -2.175253 1.632062 -0.236737 10 8 0 2.730751 0.092696 1.473396 11 8 0 -2.877233 -0.486576 0.133728 12 8 0 2.165810 0.764740 -0.615746 13 6 0 2.319674 2.155376 -0.218186 14 1 0 1.374559 2.484939 0.226332 15 1 0 3.146707 2.269094 0.491346 16 1 0 2.522791 2.661459 -1.167645 17 6 0 -4.187887 0.024472 0.495846 18 1 0 -4.813185 -0.873737 0.470023 19 1 0 -4.130327 0.456514 1.499477 20 1 0 -4.518104 0.775057 -0.230859 21 1 0 0.874563 -3.102121 -0.838398 22 1 0 -1.004101 -2.044983 0.489150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5825534 0.4977359 0.4164221 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5641699683 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000059 0.000167 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224342565056 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 0.9943 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 -0.000108749 -0.001663577 0.000484973 2 6 0.000308743 0.000505013 -0.000420195 3 6 0.000363786 0.000365205 -0.000211518 4 6 0.000495440 0.000753834 -0.000284471 5 1 -0.000015268 0.000005645 -0.000009811 6 1 -0.000003305 -0.000006225 0.000005373 7 6 -0.000028745 -0.000047354 -0.000012931 8 6 -0.001055779 0.000079878 0.000463524 9 8 0.000012798 0.000016932 0.000004837 10 8 0.000004890 -0.000012472 -0.000015439 11 8 0.000030696 0.000017203 -0.000001583 12 8 -0.000031207 -0.000034341 -0.000035881 13 6 0.000018928 0.000014783 0.000005018 14 1 -0.000010495 -0.000005237 0.000009346 15 1 0.000001788 0.000003314 -0.000002448 16 1 0.000004901 0.000002256 -0.000005977 17 6 -0.000007356 0.000002883 0.000004066 18 1 -0.000002433 0.000001268 0.000004250 19 1 0.000002685 -0.000006835 -0.000002915 20 1 -0.000002849 0.000001967 0.000001431 21 1 0.000009169 0.000000666 0.000011377 22 1 0.000012363 0.000005197 0.000008973 ------------------------------------------------------------------- Cartesian Forces: Max 0.001663577 RMS 0.000303846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001180832 RMS 0.000225907 Search for a local minimum. Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.95D-07 DEPred=-1.85D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 9.20D-03 DXMaxT set to 3.47D-01 ITU= 0 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00083 0.00328 0.00954 0.00991 0.01318 Eigenvalues --- 0.01875 0.01946 0.02158 0.02229 0.02543 Eigenvalues --- 0.03124 0.03462 0.03957 0.05055 0.05570 Eigenvalues --- 0.10260 0.10273 0.10902 0.10908 0.15527 Eigenvalues --- 0.15954 0.15995 0.16000 0.16001 0.16008 Eigenvalues --- 0.16016 0.16022 0.16061 0.16079 0.21933 Eigenvalues --- 0.23543 0.24661 0.24916 0.25030 0.25054 Eigenvalues --- 0.25162 0.31075 0.33393 0.33544 0.33922 Eigenvalues --- 0.34013 0.34133 0.34149 0.34223 0.34248 Eigenvalues --- 0.34280 0.34323 0.34448 0.35369 0.37866 Eigenvalues --- 0.37947 0.48421 0.49127 0.52510 0.57223 Eigenvalues --- 1.00162 1.013471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.58636047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50279 -0.46749 -0.10713 0.07552 -0.00370 Iteration 1 RMS(Cart)= 0.00140698 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52479 -0.00034 -0.00006 0.00009 0.00003 2.52482 R2 2.77829 -0.00052 0.00004 0.00001 0.00005 2.77834 R3 2.07417 0.00000 -0.00004 0.00002 -0.00002 2.07414 R4 5.89784 -0.00032 0.00000 0.00000 0.00000 5.89784 R5 2.06876 0.00002 -0.00002 0.00004 0.00003 2.06879 R6 2.80339 -0.00001 -0.00004 0.00007 0.00003 2.80342 R7 2.52776 -0.00033 -0.00001 0.00001 0.00000 2.52776 R8 2.08189 0.00000 -0.00003 0.00001 -0.00002 2.08187 R9 2.78987 0.00001 -0.00001 0.00005 0.00004 2.78990 R10 5.95678 0.00118 0.00000 0.00000 0.00000 5.95678 R11 2.07752 0.00002 0.00000 0.00003 0.00003 2.07755 R12 2.28460 -0.00002 -0.00002 -0.00001 -0.00003 2.28456 R13 2.61156 0.00003 0.00003 0.00005 0.00009 2.61164 R14 2.27983 -0.00001 -0.00005 -0.00001 -0.00006 2.27977 R15 2.60583 0.00003 0.00010 0.00006 0.00016 2.60598 R16 2.74506 -0.00001 0.00000 -0.00002 -0.00002 2.74504 R17 2.74862 -0.00002 -0.00002 -0.00005 -0.00007 2.74855 R18 2.06962 0.00000 -0.00002 -0.00001 -0.00003 2.06959 R19 2.07039 0.00000 -0.00001 -0.00001 -0.00003 2.07037 R20 2.06910 0.00000 0.00002 0.00001 0.00002 2.06912 R21 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R22 2.06772 0.00000 0.00000 0.00000 0.00000 2.06772 R23 2.07054 0.00000 -0.00002 -0.00001 -0.00002 2.07052 A1 2.17683 0.00105 0.00000 0.00000 0.00000 2.17683 A2 2.10841 -0.00051 0.00014 0.00003 0.00017 2.10858 A3 1.99774 -0.00053 -0.00014 -0.00003 -0.00017 1.99757 A4 2.13953 0.00003 0.00007 -0.00002 0.00006 2.13958 A5 2.16746 -0.00007 -0.00007 0.00002 -0.00005 2.16742 A6 1.97574 0.00003 -0.00001 0.00000 -0.00001 1.97573 A7 2.14109 0.00000 0.00009 -0.00002 0.00007 2.14116 A8 2.16074 0.00000 -0.00006 0.00000 -0.00006 2.16068 A9 1.98113 0.00000 -0.00004 0.00002 -0.00001 1.98112 A10 2.15398 -0.00064 0.00001 0.00004 0.00005 2.15403 A11 2.00788 0.00032 -0.00002 -0.00001 -0.00003 2.00785 A12 2.12120 0.00032 0.00001 -0.00003 -0.00002 2.12118 A13 2.23383 0.00002 0.00010 0.00007 0.00017 2.23400 A14 1.92827 -0.00001 -0.00007 -0.00003 -0.00010 1.92817 A15 2.12103 -0.00001 -0.00003 -0.00004 -0.00007 2.12096 A16 2.24507 0.00002 0.00017 0.00009 0.00027 2.24534 A17 1.90280 0.00000 -0.00014 -0.00002 -0.00016 1.90264 A18 2.13470 -0.00002 -0.00004 -0.00006 -0.00010 2.13460 A19 2.03490 -0.00001 -0.00002 -0.00003 -0.00005 2.03485 A20 2.04232 -0.00002 -0.00002 -0.00008 -0.00011 2.04221 A21 1.88321 0.00002 0.00013 0.00013 0.00026 1.88347 A22 1.93489 -0.00001 -0.00003 -0.00008 -0.00011 1.93478 A23 1.79725 -0.00001 -0.00005 -0.00005 -0.00010 1.79715 A24 1.93621 -0.00001 -0.00004 -0.00005 -0.00009 1.93612 A25 1.95299 0.00000 -0.00001 0.00002 0.00001 1.95300 A26 1.95365 0.00000 0.00001 0.00003 0.00004 1.95369 A27 1.79346 0.00000 -0.00004 -0.00001 -0.00004 1.79342 A28 1.89663 0.00001 0.00006 0.00006 0.00012 1.89675 A29 1.92580 -0.00001 -0.00004 -0.00004 -0.00008 1.92572 A30 1.95590 0.00000 0.00001 0.00000 0.00001 1.95591 A31 1.95441 0.00000 0.00004 0.00002 0.00005 1.95446 A32 1.93234 0.00000 -0.00003 -0.00003 -0.00006 1.93228 D1 3.12506 0.00004 0.00036 0.00018 0.00054 3.12561 D2 0.01798 0.00004 0.00034 0.00013 0.00047 0.01845 D3 0.00638 -0.00004 0.00029 0.00015 0.00044 0.00681 D4 -3.10071 -0.00005 0.00026 0.00010 0.00036 -3.10035 D5 0.90221 -0.00018 -0.00004 -0.00024 -0.00028 0.90194 D6 -2.25661 -0.00009 0.00016 -0.00028 -0.00012 -2.25673 D7 -2.26099 -0.00010 0.00003 -0.00021 -0.00018 -2.26117 D8 0.86337 -0.00001 0.00023 -0.00025 -0.00002 0.86335 D9 1.79075 0.00000 -0.00112 -0.00062 -0.00174 1.78901 D10 -1.38842 0.00000 -0.00106 -0.00055 -0.00161 -1.39003 D11 -1.31921 -0.00001 -0.00114 -0.00066 -0.00181 -1.32102 D12 1.78481 -0.00001 -0.00109 -0.00059 -0.00168 1.78313 D13 -0.01807 0.00004 -0.00069 0.00016 -0.00053 -0.01860 D14 -3.14135 -0.00005 -0.00090 0.00021 -0.00069 3.14115 D15 -3.13558 0.00005 -0.00047 0.00006 -0.00041 -3.13599 D16 0.02432 -0.00004 -0.00067 0.00010 -0.00057 0.02375 D17 2.77944 0.00000 -0.00011 0.00018 0.00007 2.77951 D18 -0.37343 0.00001 -0.00011 0.00022 0.00011 -0.37332 D19 -0.34005 0.00000 0.00010 0.00008 0.00018 -0.33987 D20 2.79027 0.00001 0.00009 0.00012 0.00022 2.79048 D21 3.12584 0.00000 0.00021 -0.00007 0.00014 3.12598 D22 -0.02617 0.00000 0.00021 -0.00004 0.00017 -0.02600 D23 3.13322 0.00000 0.00033 -0.00004 0.00029 3.13351 D24 -0.04309 0.00000 0.00039 0.00003 0.00041 -0.04268 D25 2.89799 0.00001 0.00057 0.00091 0.00148 2.89947 D26 -1.31026 0.00001 0.00059 0.00093 0.00152 -1.30874 D27 0.81142 0.00001 0.00057 0.00091 0.00148 0.81290 D28 -1.47631 0.00001 0.00103 0.00161 0.00264 -1.47367 D29 0.64713 0.00001 0.00105 0.00159 0.00263 0.64976 D30 2.73928 0.00001 0.00101 0.00155 0.00257 2.74184 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005813 0.001800 NO RMS Displacement 0.001407 0.001200 NO Predicted change in Energy=-9.942929D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776944 2.185052 -0.063047 2 6 0 -2.010661 1.723053 0.159661 3 6 0 0.625709 0.202862 -0.532605 4 6 0 0.451596 1.387441 0.063817 5 1 0 -2.901489 2.352856 0.068752 6 1 0 -0.151968 -0.270978 -1.152598 7 6 0 1.852813 -0.608116 -0.405519 8 6 0 -2.316406 0.336932 0.590914 9 8 0 1.984890 -1.793824 -0.600931 10 8 0 -2.609406 -0.062594 1.690884 11 8 0 2.919033 0.184685 -0.025227 12 8 0 -2.265783 -0.496521 -0.506588 13 6 0 -2.530205 -1.908166 -0.276756 14 1 0 -1.594591 -2.378254 0.044276 15 1 0 -3.313660 -2.040460 0.477576 16 1 0 -2.847836 -2.262407 -1.262911 17 6 0 4.194475 -0.485668 0.159060 18 1 0 4.902637 0.348317 0.196752 19 1 0 4.164798 -1.042576 1.100455 20 1 0 4.396561 -1.157600 -0.682464 21 1 0 -0.611238 3.233077 -0.343919 22 1 0 1.240698 1.842957 0.679034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336076 0.000000 3 C 2.473256 3.121003 0.000000 4 C 1.470235 2.486872 1.337633 0.000000 5 H 2.135233 1.094756 4.174354 3.489302 0.000000 6 H 2.758586 3.025380 1.101679 2.143434 3.992000 7 C 3.851583 4.547549 1.476354 2.483129 5.621003 8 C 2.492621 1.483507 3.152191 3.007198 2.163083 9 O 4.873243 5.376927 2.416360 3.593511 6.443611 10 O 3.389116 2.427277 3.934506 3.757617 2.924213 11 O 4.202754 5.167460 2.348851 2.746415 6.211946 12 O 3.099065 2.331412 2.974985 3.355417 2.975582 13 C 4.458030 3.694068 3.805481 4.457371 4.291100 14 H 4.637221 4.123972 3.453213 4.285758 4.908359 15 H 4.958039 3.995361 4.644522 5.108704 4.431507 16 H 5.050560 4.313753 4.321621 5.095866 4.803838 17 C 5.647750 6.586513 3.699806 4.186496 7.643172 18 H 5.974842 7.048756 4.341110 4.572660 8.058470 19 H 6.015990 6.831551 4.091840 4.557134 7.907324 20 H 6.190489 7.075297 4.011564 4.753621 8.133214 21 H 1.097590 2.119469 3.278391 2.168465 2.488038 22 H 2.176830 3.294762 2.129834 1.099394 4.217837 6 7 8 9 10 6 H 0.000000 7 C 2.165857 0.000000 8 C 2.845027 4.389577 0.000000 9 O 2.681335 1.208939 4.945883 0.000000 10 O 3.764017 4.960232 1.206402 5.418222 0.000000 11 O 3.302975 1.382021 5.273769 2.262423 5.793948 12 O 2.221804 4.121346 1.379027 4.445234 2.266110 13 C 3.017200 4.573572 2.416408 4.528162 2.698892 14 H 2.820334 3.901320 2.862178 3.683820 3.017192 15 H 3.973013 5.433591 2.580572 5.412821 2.424881 16 H 3.353456 5.056471 3.236610 4.900309 3.690655 17 C 4.545119 2.411871 6.576833 2.677895 6.987007 18 H 5.268141 3.252526 7.229805 3.706523 7.670207 19 H 4.930120 2.793204 6.645952 2.865499 6.870139 20 H 4.657923 2.617114 6.994215 2.495514 7.477660 21 H 3.625368 4.564001 3.488434 5.663538 4.358273 22 H 3.124598 2.749309 3.863789 3.926615 4.413419 11 12 13 14 15 11 O 0.000000 12 O 5.251482 0.000000 13 C 5.842730 1.454470 0.000000 14 H 5.190982 2.072406 1.095180 0.000000 15 H 6.637059 2.109591 1.095591 1.804730 0.000000 16 H 6.385680 2.007278 1.094933 1.814603 1.815364 17 C 1.452614 6.494469 6.887290 6.091661 7.674042 18 H 2.002682 7.252219 7.782228 7.047794 8.561113 19 H 2.079726 6.650799 6.889777 6.005839 7.570408 20 H 2.101613 6.697372 6.979115 6.157276 7.846824 21 H 4.675155 4.083366 5.488108 5.710054 5.982319 22 H 2.462247 4.378842 5.404088 5.124490 5.988630 16 17 18 19 20 16 H 0.000000 17 C 7.400875 0.000000 18 H 8.307607 1.094735 0.000000 19 H 7.500035 1.094190 1.815398 0.000000 20 H 7.351110 1.095670 1.815742 1.801595 0.000000 21 H 6.003937 6.097289 6.246358 6.570993 6.668636 22 H 6.110751 3.797060 3.984513 4.129681 4.562509 21 22 21 H 0.000000 22 H 2.531508 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967053 -2.086846 -0.432001 2 6 0 2.168538 -1.536010 -0.236775 3 6 0 -0.641812 -0.211061 -0.531904 4 6 0 -0.313345 -1.438310 -0.113297 5 1 0 3.101673 -2.057181 -0.473693 6 1 0 0.036197 0.412692 -1.136000 7 6 0 -1.921966 0.450781 -0.211292 8 6 0 2.383360 -0.192138 0.353694 9 8 0 -2.175606 1.632548 -0.236313 10 8 0 2.729416 0.092078 1.473904 11 8 0 -2.877596 -0.486190 0.133436 12 8 0 2.167462 0.764362 -0.615952 13 6 0 2.322301 2.154811 -0.218258 14 1 0 1.378098 2.484741 0.227889 15 1 0 3.150493 2.268001 0.489983 16 1 0 2.524113 2.661007 -1.167950 17 6 0 -4.188372 0.024801 0.495153 18 1 0 -4.813300 -0.873700 0.470514 19 1 0 -4.130920 0.458153 1.498227 20 1 0 -4.518913 0.774361 -0.232443 21 1 0 0.873346 -3.102119 -0.838380 22 1 0 -1.004732 -2.044515 0.489335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5826063 0.4976004 0.4163373 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5484143260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000042 0.000126 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224342715940 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 0.9943 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 -0.000109583 -0.001697182 0.000488385 2 6 0.000318694 0.000516480 -0.000406740 3 6 0.000360239 0.000344079 -0.000202674 4 6 0.000481198 0.000752491 -0.000260001 5 1 -0.000003604 0.000006161 -0.000002084 6 1 -0.000001359 0.000004924 -0.000004876 7 6 -0.000017518 -0.000013735 0.000005952 8 6 -0.001030081 0.000058605 0.000387711 9 8 0.000002024 0.000007774 -0.000003026 10 8 -0.000004256 -0.000001591 0.000007576 11 8 0.000016088 0.000007962 -0.000008422 12 8 -0.000026525 0.000001433 -0.000009531 13 6 0.000014450 0.000002090 0.000001801 14 1 -0.000004083 -0.000005569 0.000008184 15 1 -0.000002131 0.000001775 -0.000001998 16 1 0.000005746 0.000001956 -0.000002259 17 6 -0.000007140 0.000002761 0.000007361 18 1 -0.000000990 -0.000000574 0.000003327 19 1 0.000002492 -0.000005474 -0.000000810 20 1 0.000000290 0.000002028 -0.000002087 21 1 -0.000008333 0.000003806 0.000003037 22 1 0.000014381 0.000009802 -0.000008825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697182 RMS 0.000302444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001166895 RMS 0.000226615 Search for a local minimum. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.51D-07 DEPred=-9.94D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 6.47D-03 DXMaxT set to 3.47D-01 ITU= 0 0 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00082 0.00192 0.00720 0.00990 0.01305 Eigenvalues --- 0.01911 0.01970 0.02164 0.02233 0.02782 Eigenvalues --- 0.02996 0.03760 0.04019 0.05025 0.05600 Eigenvalues --- 0.10259 0.10273 0.10880 0.10909 0.15344 Eigenvalues --- 0.15948 0.15998 0.16000 0.16001 0.16014 Eigenvalues --- 0.16017 0.16022 0.16073 0.16764 0.22021 Eigenvalues --- 0.23684 0.24573 0.24898 0.25019 0.25034 Eigenvalues --- 0.25322 0.30920 0.33286 0.33516 0.33990 Eigenvalues --- 0.34037 0.34134 0.34157 0.34245 0.34257 Eigenvalues --- 0.34282 0.34327 0.34460 0.35584 0.37922 Eigenvalues --- 0.37952 0.48128 0.49438 0.52845 0.57548 Eigenvalues --- 1.00092 1.018321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.49859008D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.97187 -0.87891 -0.21563 0.15758 -0.03491 Iteration 1 RMS(Cart)= 0.00193256 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52482 -0.00037 0.00001 -0.00003 -0.00003 2.52479 R2 2.77834 -0.00052 0.00002 0.00000 0.00001 2.77836 R3 2.07414 0.00000 -0.00003 0.00000 -0.00003 2.07412 R4 5.89784 -0.00033 0.00000 0.00000 0.00000 5.89784 R5 2.06879 0.00001 0.00006 -0.00001 0.00004 2.06883 R6 2.80342 -0.00002 -0.00002 -0.00005 -0.00007 2.80335 R7 2.52776 -0.00033 -0.00001 0.00002 0.00000 2.52776 R8 2.08187 0.00000 -0.00001 -0.00001 -0.00002 2.08185 R9 2.78990 0.00000 0.00001 -0.00003 -0.00001 2.78989 R10 5.95678 0.00117 0.00000 0.00000 0.00000 5.95678 R11 2.07755 0.00001 0.00007 0.00001 0.00007 2.07762 R12 2.28456 -0.00001 -0.00004 -0.00001 -0.00005 2.28452 R13 2.61164 0.00001 0.00011 0.00001 0.00012 2.61176 R14 2.27977 0.00001 -0.00004 -0.00001 -0.00005 2.27972 R15 2.60598 0.00000 0.00017 0.00000 0.00017 2.60615 R16 2.74504 0.00000 -0.00002 -0.00001 -0.00003 2.74501 R17 2.74855 0.00000 -0.00006 0.00000 -0.00006 2.74849 R18 2.06959 0.00000 -0.00003 0.00000 -0.00002 2.06957 R19 2.07037 0.00000 -0.00002 0.00000 -0.00002 2.07034 R20 2.06912 0.00000 0.00003 0.00000 0.00002 2.06915 R21 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R22 2.06772 0.00000 0.00000 0.00001 0.00001 2.06773 R23 2.07052 0.00000 -0.00002 0.00000 -0.00002 2.07049 A1 2.17683 0.00106 0.00000 0.00000 0.00000 2.17684 A2 2.10858 -0.00054 0.00014 -0.00006 0.00009 2.10867 A3 1.99757 -0.00052 -0.00015 0.00006 -0.00009 1.99748 A4 2.13958 0.00003 0.00001 -0.00003 -0.00002 2.13956 A5 2.16742 -0.00007 0.00004 0.00001 0.00006 2.16748 A6 1.97573 0.00004 -0.00006 0.00002 -0.00003 1.97570 A7 2.14116 -0.00001 0.00008 -0.00004 0.00004 2.14120 A8 2.16068 0.00000 -0.00006 0.00001 -0.00004 2.16064 A9 1.98112 0.00000 -0.00002 0.00002 0.00000 1.98112 A10 2.15403 -0.00065 0.00016 0.00003 0.00019 2.15422 A11 2.00785 0.00032 -0.00007 0.00000 -0.00007 2.00778 A12 2.12118 0.00032 -0.00009 -0.00003 -0.00012 2.12105 A13 2.23400 0.00000 0.00017 0.00000 0.00018 2.23418 A14 1.92817 0.00000 -0.00009 0.00001 -0.00009 1.92809 A15 2.12096 0.00000 -0.00008 -0.00001 -0.00009 2.12087 A16 2.24534 0.00000 0.00020 0.00004 0.00024 2.24558 A17 1.90264 0.00000 -0.00007 -0.00007 -0.00014 1.90250 A18 2.13460 0.00000 -0.00013 0.00003 -0.00010 2.13450 A19 2.03485 0.00000 -0.00006 -0.00002 -0.00008 2.03477 A20 2.04221 -0.00001 -0.00011 -0.00003 -0.00014 2.04208 A21 1.88347 0.00001 0.00026 0.00014 0.00040 1.88387 A22 1.93478 0.00000 -0.00009 -0.00006 -0.00015 1.93463 A23 1.79715 -0.00001 -0.00009 -0.00007 -0.00016 1.79699 A24 1.93612 0.00000 -0.00011 -0.00002 -0.00013 1.93599 A25 1.95300 0.00000 0.00001 -0.00001 0.00001 1.95301 A26 1.95369 0.00000 0.00003 0.00001 0.00005 1.95373 A27 1.79342 0.00000 -0.00004 -0.00002 -0.00005 1.79336 A28 1.89675 0.00001 0.00012 0.00008 0.00020 1.89695 A29 1.92572 0.00000 -0.00007 -0.00005 -0.00012 1.92560 A30 1.95591 0.00000 0.00001 0.00000 0.00001 1.95591 A31 1.95446 0.00000 0.00005 0.00000 0.00005 1.95452 A32 1.93228 0.00000 -0.00007 -0.00001 -0.00008 1.93221 D1 3.12561 0.00004 0.00034 0.00022 0.00056 3.12617 D2 0.01845 0.00003 0.00040 0.00008 0.00048 0.01893 D3 0.00681 -0.00005 0.00043 0.00009 0.00051 0.00732 D4 -3.10035 -0.00006 0.00048 -0.00005 0.00043 -3.09992 D5 0.90194 -0.00017 -0.00053 -0.00008 -0.00061 0.90132 D6 -2.25673 -0.00009 -0.00046 -0.00021 -0.00067 -2.25740 D7 -2.26117 -0.00009 -0.00060 0.00004 -0.00056 -2.26173 D8 0.86335 -0.00001 -0.00053 -0.00008 -0.00062 0.86273 D9 1.78901 0.00001 -0.00132 -0.00017 -0.00149 1.78752 D10 -1.39003 0.00001 -0.00125 -0.00015 -0.00139 -1.39142 D11 -1.32102 0.00000 -0.00127 -0.00030 -0.00157 -1.32259 D12 1.78313 0.00000 -0.00120 -0.00027 -0.00147 1.78166 D13 -0.01860 0.00005 -0.00026 -0.00006 -0.00032 -0.01892 D14 3.14115 -0.00003 -0.00034 0.00007 -0.00026 3.14088 D15 -3.13599 0.00005 -0.00027 0.00003 -0.00023 -3.13623 D16 0.02375 -0.00003 -0.00034 0.00016 -0.00018 0.02357 D17 2.77951 0.00000 0.00016 0.00057 0.00074 2.78024 D18 -0.37332 0.00001 0.00022 0.00060 0.00082 -0.37250 D19 -0.33987 0.00000 0.00015 0.00066 0.00081 -0.33906 D20 2.79048 0.00001 0.00022 0.00068 0.00090 2.79138 D21 3.12598 0.00000 0.00001 0.00001 0.00002 3.12600 D22 -0.02600 0.00000 0.00007 0.00003 0.00010 -0.02590 D23 3.13351 0.00000 0.00031 -0.00008 0.00023 3.13374 D24 -0.04268 0.00000 0.00038 -0.00005 0.00033 -0.04235 D25 2.89947 0.00001 0.00141 0.00109 0.00249 2.90196 D26 -1.30874 0.00001 0.00145 0.00111 0.00256 -1.30618 D27 0.81290 0.00001 0.00140 0.00112 0.00252 0.81542 D28 -1.47367 0.00001 0.00250 0.00187 0.00437 -1.46930 D29 0.64976 0.00001 0.00247 0.00190 0.00437 0.65413 D30 2.74184 0.00001 0.00241 0.00185 0.00426 2.74610 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.007816 0.001800 NO RMS Displacement 0.001933 0.001200 NO Predicted change in Energy=-9.658529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776639 2.184798 -0.063142 2 6 0 -2.010323 1.722750 0.159567 3 6 0 0.625996 0.202369 -0.532473 4 6 0 0.451928 1.387179 0.063509 5 1 0 -2.901210 2.352459 0.068316 6 1 0 -0.151889 -0.271988 -1.151793 7 6 0 1.853365 -0.608230 -0.405619 8 6 0 -2.316059 0.336773 0.591161 9 8 0 1.986006 -1.793828 -0.601163 10 8 0 -2.607826 -0.062934 1.691364 11 8 0 2.919322 0.184968 -0.025185 12 8 0 -2.266993 -0.496594 -0.506589 13 6 0 -2.531948 -1.908064 -0.276510 14 1 0 -1.597515 -2.378153 0.047904 15 1 0 -3.317796 -2.039719 0.475423 16 1 0 -2.846469 -2.262936 -1.263449 17 6 0 4.194988 -0.484988 0.158874 18 1 0 4.902515 0.349403 0.199355 19 1 0 4.164823 -1.044320 1.098823 20 1 0 4.398335 -1.154687 -0.684109 21 1 0 -0.610877 3.232832 -0.343893 22 1 0 1.241290 1.842979 0.678246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336062 0.000000 3 C 2.473394 3.121003 0.000000 4 C 1.470242 2.486868 1.337635 0.000000 5 H 2.135227 1.094778 4.174328 3.489315 0.000000 6 H 2.758853 3.025297 1.101670 2.143452 3.991886 7 C 3.851651 4.547636 1.476346 2.483096 5.621057 8 C 2.492613 1.483470 3.152191 3.007244 2.163044 9 O 4.873514 5.377330 2.416433 3.593604 6.443973 10 O 3.388780 2.427361 3.933630 3.756971 2.924805 11 O 4.202486 5.167234 2.348827 2.746126 6.211711 12 O 3.099623 2.331337 2.976341 3.356507 2.974869 13 C 4.458492 3.693923 3.806844 4.458447 4.290375 14 H 4.637531 4.123141 3.455421 4.286978 4.907008 15 H 4.959241 3.995676 4.647183 5.111176 4.430633 16 H 5.050471 4.313909 4.320887 5.095446 4.804004 17 C 5.647488 6.586349 3.699746 4.186240 7.642992 18 H 5.974141 7.048048 4.341175 4.571997 8.057762 19 H 6.016262 6.831640 4.091290 4.557373 7.907520 20 H 6.190163 7.075474 4.011874 4.753330 8.133239 21 H 1.097576 2.119497 3.278585 2.168401 2.488092 22 H 2.176818 3.294916 2.129795 1.099431 4.218044 6 7 8 9 10 6 H 0.000000 7 C 2.165843 0.000000 8 C 2.844663 4.389840 0.000000 9 O 2.681377 1.208914 4.946601 0.000000 10 O 3.762827 4.959527 1.206375 5.418022 0.000000 11 O 3.303088 1.382085 5.273722 2.262403 5.792871 12 O 2.222702 4.123107 1.379116 4.447445 2.266103 13 C 3.017872 4.575720 2.416351 4.531044 2.698664 14 H 2.822240 3.904725 2.860465 3.688407 3.013624 15 H 3.974377 5.437490 2.581586 5.417547 2.426984 16 H 3.352178 5.055923 3.237189 4.900153 3.691595 17 C 4.545168 2.411854 6.576921 2.677745 6.986052 18 H 5.268655 3.252748 7.229210 3.706790 7.668202 19 H 4.929074 2.792196 6.645824 2.863383 6.868988 20 H 4.658586 2.617832 6.995274 2.496940 7.478040 21 H 3.625898 4.563996 3.488428 5.663683 4.357998 22 H 3.124592 2.749150 3.864062 3.926558 4.413004 11 12 13 14 15 11 O 0.000000 12 O 5.253013 0.000000 13 C 5.844681 1.454437 0.000000 14 H 5.193914 2.072663 1.095169 0.000000 15 H 6.640894 2.109448 1.095578 1.804627 0.000000 16 H 6.385129 2.007136 1.094946 1.814609 1.815393 17 C 1.452599 6.496166 6.889584 6.095037 7.678496 18 H 2.002626 7.253683 7.784205 7.050736 8.564906 19 H 2.079860 6.651738 6.890888 6.007336 7.574235 20 H 2.101509 6.700090 6.983018 6.163029 7.852800 21 H 4.674756 4.083847 5.488521 5.710527 5.983183 22 H 2.461626 4.380124 5.405480 5.125827 5.991807 16 17 18 19 20 16 H 0.000000 17 C 7.400419 0.000000 18 H 8.307277 1.094734 0.000000 19 H 7.498237 1.094196 1.815404 0.000000 20 H 7.351940 1.095658 1.815763 1.801542 0.000000 21 H 6.003908 6.096826 6.245539 6.571359 6.667704 22 H 6.110523 3.796513 3.983048 4.130427 4.561682 21 22 21 H 0.000000 22 H 2.531201 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966409 -2.086870 -0.432123 2 6 0 2.167990 -1.536280 -0.236890 3 6 0 -0.641995 -0.210491 -0.531719 4 6 0 -0.313875 -1.438002 -0.113602 5 1 0 3.101020 -2.057526 -0.474158 6 1 0 0.036373 0.413559 -1.135090 7 6 0 -1.922234 0.451282 -0.211342 8 6 0 2.383172 -0.192657 0.353920 9 8 0 -2.176154 1.632962 -0.236444 10 8 0 2.728086 0.091482 1.474473 11 8 0 -2.877776 -0.485852 0.133447 12 8 0 2.169025 0.764014 -0.616071 13 6 0 2.324765 2.154268 -0.218168 14 1 0 1.382098 2.484107 0.231254 15 1 0 3.155225 2.267158 0.487440 16 1 0 2.523479 2.660846 -1.168325 17 6 0 -4.188633 0.025060 0.494925 18 1 0 -4.812877 -0.873983 0.472932 19 1 0 -4.130919 0.461003 1.496867 20 1 0 -4.520174 0.772569 -0.234307 21 1 0 0.872410 -3.102142 -0.838399 22 1 0 -1.005675 -2.044299 0.488533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5825893 0.4974809 0.4162705 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5345956391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000033 0.000112 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224342882478 A.U. after 9 cycles NFock= 8 Conv=0.73D-08 -V/T= 0.9943 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 -0.000083155 -0.001724460 0.000482667 2 6 0.000290464 0.000546027 -0.000398416 3 6 0.000332096 0.000331879 -0.000199087 4 6 0.000496585 0.000769042 -0.000237756 5 1 0.000003597 0.000007422 0.000007512 6 1 -0.000002613 0.000011315 -0.000011450 7 6 0.000012325 0.000027805 0.000025438 8 6 -0.001011465 0.000008275 0.000324785 9 8 -0.000006623 -0.000012236 -0.000011126 10 8 -0.000011740 0.000005726 0.000025840 11 8 -0.000001214 -0.000007478 -0.000015566 12 8 -0.000022822 0.000027263 0.000021345 13 6 0.000008647 -0.000010989 0.000002648 14 1 0.000001643 -0.000003094 0.000004808 15 1 -0.000003362 0.000005544 -0.000004653 16 1 0.000006472 0.000002420 0.000000719 17 6 -0.000003863 -0.000000836 0.000009903 18 1 0.000000502 -0.000001072 0.000002210 19 1 0.000001399 -0.000002809 0.000000153 20 1 0.000001465 0.000003833 -0.000004631 21 1 -0.000016651 0.000008469 -0.000008562 22 1 0.000008311 0.000007952 -0.000016781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724460 RMS 0.000302630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001155008 RMS 0.000227681 Search for a local minimum. Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.67D-07 DEPred=-9.66D-08 R= 1.72D+00 Trust test= 1.72D+00 RLast= 9.51D-03 DXMaxT set to 3.47D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00070 0.00109 0.00571 0.00990 0.01418 Eigenvalues --- 0.01867 0.01977 0.02171 0.02238 0.02522 Eigenvalues --- 0.03084 0.03766 0.04310 0.05073 0.05661 Eigenvalues --- 0.10261 0.10294 0.10874 0.10911 0.15361 Eigenvalues --- 0.15945 0.16000 0.16001 0.16004 0.16016 Eigenvalues --- 0.16021 0.16031 0.16078 0.17180 0.22104 Eigenvalues --- 0.23524 0.24884 0.24961 0.25033 0.25088 Eigenvalues --- 0.27256 0.30981 0.33370 0.33619 0.33974 Eigenvalues --- 0.34125 0.34135 0.34183 0.34246 0.34279 Eigenvalues --- 0.34315 0.34430 0.34517 0.35661 0.37922 Eigenvalues --- 0.38060 0.48758 0.51426 0.54244 0.57813 Eigenvalues --- 1.00434 1.028131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.55507509D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.83568 -2.28615 0.02253 0.50158 -0.07364 Iteration 1 RMS(Cart)= 0.00361282 RMS(Int)= 0.00001140 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52479 -0.00035 0.00000 0.00003 0.00003 2.52482 R2 2.77836 -0.00052 0.00000 -0.00003 -0.00003 2.77833 R3 2.07412 0.00001 -0.00001 0.00000 -0.00001 2.07411 R4 5.89784 -0.00033 0.00000 0.00000 0.00000 5.89784 R5 2.06883 0.00000 0.00007 0.00001 0.00007 2.06890 R6 2.80335 -0.00001 -0.00009 0.00005 -0.00004 2.80331 R7 2.52776 -0.00033 0.00003 -0.00002 0.00001 2.52778 R8 2.08185 0.00000 -0.00001 0.00000 -0.00001 2.08185 R9 2.78989 0.00000 -0.00001 -0.00001 -0.00002 2.78987 R10 5.95678 0.00116 0.00000 0.00000 0.00000 5.95678 R11 2.07762 0.00000 0.00011 0.00000 0.00010 2.07773 R12 2.28452 0.00001 -0.00005 0.00001 -0.00005 2.28447 R13 2.61176 -0.00001 0.00015 -0.00001 0.00014 2.61191 R14 2.27972 0.00002 -0.00004 -0.00001 -0.00004 2.27968 R15 2.60615 -0.00003 0.00016 -0.00001 0.00015 2.60630 R16 2.74501 0.00000 -0.00005 0.00001 -0.00004 2.74497 R17 2.74849 0.00000 -0.00008 0.00001 -0.00007 2.74841 R18 2.06957 0.00000 -0.00002 0.00000 -0.00002 2.06955 R19 2.07034 0.00000 -0.00003 -0.00003 -0.00006 2.07029 R20 2.06915 0.00000 0.00002 0.00000 0.00002 2.06917 R21 2.06875 0.00000 -0.00001 0.00000 0.00000 2.06874 R22 2.06773 0.00000 0.00002 0.00000 0.00002 2.06775 R23 2.07049 0.00000 -0.00002 -0.00001 -0.00003 2.07046 A1 2.17684 0.00107 0.00000 0.00000 0.00000 2.17684 A2 2.10867 -0.00055 0.00000 -0.00001 -0.00001 2.10866 A3 1.99748 -0.00052 0.00000 0.00001 0.00001 1.99749 A4 2.13956 0.00004 -0.00010 -0.00002 -0.00012 2.13944 A5 2.16748 -0.00008 0.00015 0.00002 0.00017 2.16765 A6 1.97570 0.00005 -0.00004 -0.00001 -0.00005 1.97565 A7 2.14120 -0.00001 -0.00002 0.00000 -0.00002 2.14118 A8 2.16064 0.00001 -0.00001 -0.00001 -0.00001 2.16063 A9 1.98112 0.00000 0.00003 0.00001 0.00004 1.98116 A10 2.15422 -0.00067 0.00029 0.00000 0.00030 2.15452 A11 2.00778 0.00033 -0.00010 0.00000 -0.00010 2.00768 A12 2.12105 0.00033 -0.00019 -0.00001 -0.00020 2.12085 A13 2.23418 -0.00002 0.00017 -0.00003 0.00015 2.23433 A14 1.92809 0.00002 -0.00006 0.00003 -0.00003 1.92806 A15 2.12087 0.00000 -0.00011 0.00000 -0.00012 2.12075 A16 2.24558 -0.00002 0.00024 -0.00003 0.00021 2.24580 A17 1.90250 0.00001 -0.00013 0.00005 -0.00008 1.90242 A18 2.13450 0.00001 -0.00010 -0.00003 -0.00013 2.13437 A19 2.03477 0.00000 -0.00011 -0.00001 -0.00012 2.03465 A20 2.04208 0.00000 -0.00019 -0.00005 -0.00024 2.04184 A21 1.88387 0.00001 0.00052 0.00020 0.00072 1.88459 A22 1.93463 -0.00001 -0.00020 -0.00015 -0.00035 1.93428 A23 1.79699 0.00000 -0.00021 -0.00010 -0.00031 1.79668 A24 1.93599 0.00000 -0.00017 0.00001 -0.00016 1.93583 A25 1.95301 0.00000 0.00002 0.00000 0.00002 1.95303 A26 1.95373 0.00000 0.00006 0.00004 0.00010 1.95383 A27 1.79336 0.00000 -0.00006 -0.00003 -0.00009 1.79327 A28 1.89695 0.00000 0.00026 0.00011 0.00037 1.89732 A29 1.92560 0.00000 -0.00015 -0.00008 -0.00024 1.92536 A30 1.95591 0.00000 0.00000 0.00000 0.00000 1.95592 A31 1.95452 0.00000 0.00005 0.00000 0.00005 1.95457 A32 1.93221 0.00000 -0.00009 0.00000 -0.00009 1.93212 D1 3.12617 0.00004 0.00067 -0.00027 0.00040 3.12657 D2 0.01893 0.00002 0.00050 -0.00015 0.00035 0.01927 D3 0.00732 -0.00005 0.00055 -0.00007 0.00048 0.00780 D4 -3.09992 -0.00006 0.00037 0.00005 0.00042 -3.09949 D5 0.90132 -0.00017 -0.00094 0.00001 -0.00093 0.90039 D6 -2.25740 -0.00009 -0.00115 0.00004 -0.00111 -2.25851 D7 -2.26173 -0.00009 -0.00082 -0.00018 -0.00100 -2.26273 D8 0.86273 -0.00001 -0.00103 -0.00015 -0.00118 0.86155 D9 1.78752 0.00001 -0.00131 0.00014 -0.00117 1.78634 D10 -1.39142 0.00001 -0.00122 0.00014 -0.00108 -1.39250 D11 -1.32259 0.00000 -0.00147 0.00025 -0.00122 -1.32381 D12 1.78166 0.00000 -0.00138 0.00025 -0.00113 1.78054 D13 -0.01892 0.00005 -0.00006 0.00007 0.00001 -0.01890 D14 3.14088 -0.00003 0.00016 0.00004 0.00021 3.14109 D15 -3.13623 0.00005 0.00001 -0.00007 -0.00006 -3.13629 D16 0.02357 -0.00003 0.00023 -0.00010 0.00013 0.02370 D17 2.78024 0.00001 0.00163 -0.00041 0.00121 2.78146 D18 -0.37250 0.00001 0.00177 -0.00046 0.00132 -0.37119 D19 -0.33906 0.00000 0.00169 -0.00054 0.00114 -0.33792 D20 2.79138 0.00000 0.00183 -0.00059 0.00125 2.79262 D21 3.12600 0.00000 -0.00009 0.00009 0.00000 3.12600 D22 -0.02590 0.00000 0.00004 0.00005 0.00009 -0.02581 D23 3.13374 -0.00001 0.00011 0.00001 0.00012 3.13386 D24 -0.04235 0.00000 0.00021 0.00001 0.00022 -0.04213 D25 2.90196 0.00000 0.00347 0.00151 0.00497 2.90693 D26 -1.30618 0.00001 0.00355 0.00155 0.00510 -1.30108 D27 0.81542 0.00001 0.00351 0.00156 0.00507 0.82049 D28 -1.46930 0.00001 0.00599 0.00265 0.00864 -1.46066 D29 0.65413 0.00001 0.00600 0.00270 0.00869 0.66282 D30 2.74610 0.00001 0.00585 0.00261 0.00846 2.75456 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.015753 0.001800 NO RMS Displacement 0.003613 0.001200 NO Predicted change in Energy=-9.102305D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776355 2.184626 -0.063385 2 6 0 -2.009951 1.722474 0.159697 3 6 0 0.626185 0.201839 -0.532485 4 6 0 0.452289 1.387068 0.062729 5 1 0 -2.900891 2.352175 0.068446 6 1 0 -0.152052 -0.273125 -1.150891 7 6 0 1.853847 -0.608348 -0.405953 8 6 0 -2.315675 0.336620 0.591615 9 8 0 1.987061 -1.793814 -0.601749 10 8 0 -2.606205 -0.063252 1.692061 11 8 0 2.919566 0.185193 -0.025289 12 8 0 -2.268189 -0.496701 -0.506340 13 6 0 -2.533562 -1.907976 -0.275787 14 1 0 -1.601468 -2.377372 0.056240 15 1 0 -3.324769 -2.038665 0.470631 16 1 0 -2.840754 -2.264453 -1.264469 17 6 0 4.195408 -0.484467 0.158464 18 1 0 4.902008 0.350423 0.204443 19 1 0 4.163991 -1.048482 1.095581 20 1 0 4.401063 -1.149845 -0.687352 21 1 0 -0.610753 3.232720 -0.343986 22 1 0 1.242232 1.843433 0.676399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336080 0.000000 3 C 2.473583 3.121002 0.000000 4 C 1.470228 2.486871 1.337642 0.000000 5 H 2.135206 1.094817 4.174365 3.489310 0.000000 6 H 2.759160 3.025202 1.101667 2.143442 3.991880 7 C 3.851755 4.547705 1.476336 2.483084 5.621146 8 C 2.492721 1.483446 3.152191 3.007456 2.163018 9 O 4.873837 5.377749 2.416488 3.593754 6.444413 10 O 3.388642 2.427442 3.932839 3.756666 2.925278 11 O 4.202263 5.166971 2.348855 2.745852 6.211466 12 O 3.100208 2.331315 2.977590 3.357593 2.974355 13 C 4.458955 3.693776 3.808046 4.459509 4.289792 14 H 4.637558 4.121443 3.458520 4.288236 4.904820 15 H 4.961428 3.996447 4.651466 5.115486 4.429549 16 H 5.049619 4.314402 4.317182 5.093054 4.805573 17 C 5.647274 6.586127 3.699700 4.186018 7.642781 18 H 5.973261 7.046964 4.341406 4.571074 8.056720 19 H 6.016911 6.831664 4.090230 4.558006 7.907720 20 H 6.189805 7.075931 4.012573 4.753037 8.133505 21 H 1.097571 2.119503 3.278991 2.168388 2.488009 22 H 2.176783 3.295194 2.129728 1.099485 4.218281 6 7 8 9 10 6 H 0.000000 7 C 2.165857 0.000000 8 C 2.844184 4.390104 0.000000 9 O 2.681390 1.208889 4.947363 0.000000 10 O 3.761555 4.958916 1.206352 5.417979 0.000000 11 O 3.303312 1.382161 5.273637 2.262375 5.791818 12 O 2.223391 4.124769 1.379197 4.449579 2.266075 13 C 3.018300 4.577700 2.416210 4.533797 2.698279 14 H 2.825920 3.909254 2.857003 3.694729 3.006752 15 H 3.976506 5.443553 2.583580 5.424526 2.431148 16 H 3.347746 5.051634 3.238261 4.895763 3.693422 17 C 4.545271 2.411809 6.576930 2.677520 6.985076 18 H 5.269655 3.253170 7.228074 3.707373 7.665338 19 H 4.927072 2.790177 6.645191 2.859279 6.867461 20 H 4.659867 2.619297 6.997135 2.499886 7.479578 21 H 3.626632 4.564197 3.488482 5.664020 4.357837 22 H 3.124553 2.748960 3.864761 3.926576 4.413330 11 12 13 14 15 11 O 0.000000 12 O 5.254445 0.000000 13 C 5.846427 1.454398 0.000000 14 H 5.197415 2.073146 1.095160 0.000000 15 H 6.647044 2.109143 1.095549 1.804497 0.000000 16 H 6.381036 2.006872 1.094959 1.814622 1.815440 17 C 1.452578 6.497707 6.891589 6.098960 7.685444 18 H 2.002537 7.254968 7.785801 7.053937 8.570791 19 H 2.080120 6.651583 6.890327 6.007220 7.579746 20 H 2.101306 6.703602 6.988073 6.171719 7.862531 21 H 4.674627 4.084365 5.488953 5.710939 5.984729 22 H 2.460807 4.381569 5.407065 5.127028 5.997543 16 17 18 19 20 16 H 0.000000 17 C 7.395990 0.000000 18 H 8.303351 1.094732 0.000000 19 H 7.490986 1.094208 1.815415 0.000000 20 H 7.349784 1.095640 1.815778 1.801480 0.000000 21 H 6.003258 6.096648 6.244914 6.572612 6.666564 22 H 6.108393 3.795869 3.980676 4.132259 4.560454 21 22 21 H 0.000000 22 H 2.530782 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965824 -2.086964 -0.432249 2 6 0 2.167468 -1.536544 -0.236808 3 6 0 -0.642142 -0.209946 -0.531572 4 6 0 -0.314415 -1.437817 -0.114181 5 1 0 3.100422 -2.057982 -0.474133 6 1 0 0.036652 0.414434 -1.134114 7 6 0 -1.922498 0.451710 -0.211468 8 6 0 2.383002 -0.193073 0.354161 9 8 0 -2.176767 1.633283 -0.236877 10 8 0 2.726872 0.091110 1.474999 11 8 0 -2.877900 -0.485548 0.133675 12 8 0 2.170492 0.763689 -0.616215 13 6 0 2.327019 2.153737 -0.218044 14 1 0 1.387480 2.482385 0.238719 15 1 0 3.162527 2.266807 0.481506 16 1 0 2.518167 2.661267 -1.169259 17 6 0 -4.188792 0.025381 0.494918 18 1 0 -4.811794 -0.874637 0.478379 19 1 0 -4.130293 0.466510 1.494555 20 1 0 -4.522405 0.768754 -0.237561 21 1 0 0.871759 -3.102318 -0.838293 22 1 0 -1.006881 -2.044403 0.486995 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5825187 0.4973696 0.4162084 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5205522821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000014 0.000097 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224343138671 A.U. after 9 cycles NFock= 8 Conv=0.99D-08 -V/T= 0.9943 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 -0.000100412 -0.001766292 0.000487058 2 6 0.000281754 0.000584264 -0.000398408 3 6 0.000298358 0.000332118 -0.000203386 4 6 0.000535329 0.000790090 -0.000220239 5 1 0.000013889 0.000001288 0.000016756 6 1 -0.000003237 0.000008334 -0.000009701 7 6 0.000044657 0.000069739 0.000038802 8 6 -0.000988197 -0.000022863 0.000273766 9 8 -0.000013901 -0.000031689 -0.000016455 10 8 -0.000016440 0.000014530 0.000037419 11 8 -0.000026812 -0.000022405 -0.000021021 12 8 -0.000012529 0.000054043 0.000044535 13 6 0.000000832 -0.000025650 0.000008214 14 1 0.000005417 0.000000062 -0.000000841 15 1 -0.000004174 0.000007594 -0.000007067 16 1 0.000006336 0.000001861 0.000001853 17 6 0.000002584 -0.000008426 0.000010169 18 1 0.000000762 -0.000000096 0.000001124 19 1 -0.000000180 0.000000509 0.000000070 20 1 0.000001248 0.000005815 -0.000005655 21 1 -0.000019359 0.000006560 -0.000020226 22 1 -0.000005924 0.000000614 -0.000016768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766292 RMS 0.000306989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001138922 RMS 0.000230315 Search for a local minimum. Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.56D-07 DEPred=-9.10D-08 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.78D-02 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00042 0.00093 0.00504 0.00991 0.01592 Eigenvalues --- 0.01773 0.01973 0.02179 0.02252 0.02359 Eigenvalues --- 0.03167 0.03728 0.04166 0.05079 0.05611 Eigenvalues --- 0.10263 0.10312 0.10878 0.10916 0.15379 Eigenvalues --- 0.15946 0.16000 0.16002 0.16007 0.16018 Eigenvalues --- 0.16024 0.16053 0.16094 0.16824 0.22026 Eigenvalues --- 0.23607 0.24878 0.24966 0.25040 0.25115 Eigenvalues --- 0.27528 0.31694 0.33433 0.33830 0.33976 Eigenvalues --- 0.34134 0.34145 0.34213 0.34247 0.34280 Eigenvalues --- 0.34322 0.34484 0.34804 0.35748 0.37925 Eigenvalues --- 0.38310 0.48971 0.52779 0.56946 0.57823 Eigenvalues --- 1.00763 1.035611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.68008012D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.27974 -3.89378 1.10816 0.86898 -0.36308 Iteration 1 RMS(Cart)= 0.00622482 RMS(Int)= 0.00003611 Iteration 2 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52482 -0.00037 0.00006 -0.00003 0.00002 2.52485 R2 2.77833 -0.00052 -0.00009 0.00004 -0.00005 2.77828 R3 2.07411 0.00001 0.00001 0.00000 0.00001 2.07412 R4 5.89784 -0.00034 0.00000 0.00000 0.00000 5.89784 R5 2.06890 -0.00001 0.00005 -0.00002 0.00003 2.06894 R6 2.80331 -0.00001 -0.00001 -0.00003 -0.00004 2.80327 R7 2.52778 -0.00033 0.00001 0.00003 0.00003 2.52781 R8 2.08185 0.00000 0.00000 0.00001 0.00001 2.08186 R9 2.78987 0.00000 -0.00005 0.00003 -0.00003 2.78984 R10 5.95678 0.00114 0.00000 0.00000 0.00000 5.95678 R11 2.07773 -0.00001 0.00008 -0.00002 0.00006 2.07779 R12 2.28447 0.00003 -0.00003 0.00002 -0.00001 2.28446 R13 2.61191 -0.00004 0.00010 -0.00005 0.00005 2.61195 R14 2.27968 0.00003 -0.00002 0.00001 -0.00002 2.27966 R15 2.60630 -0.00006 0.00006 -0.00003 0.00003 2.60633 R16 2.74497 0.00001 -0.00003 0.00000 -0.00003 2.74494 R17 2.74841 0.00001 -0.00003 0.00001 -0.00003 2.74839 R18 2.06955 0.00000 0.00000 -0.00002 -0.00002 2.06953 R19 2.07029 0.00000 -0.00009 -0.00002 -0.00011 2.07018 R20 2.06917 0.00000 0.00001 0.00001 0.00002 2.06920 R21 2.06874 0.00000 0.00000 0.00000 0.00000 2.06874 R22 2.06775 0.00000 0.00003 -0.00001 0.00002 2.06778 R23 2.07046 0.00000 -0.00004 -0.00002 -0.00006 2.07040 A1 2.17684 0.00109 0.00000 0.00000 0.00000 2.17684 A2 2.10866 -0.00056 -0.00016 0.00002 -0.00014 2.10852 A3 1.99749 -0.00053 0.00015 -0.00002 0.00014 1.99762 A4 2.13944 0.00004 -0.00019 0.00003 -0.00016 2.13928 A5 2.16765 -0.00010 0.00021 0.00000 0.00021 2.16786 A6 1.97565 0.00005 -0.00002 -0.00003 -0.00004 1.97560 A7 2.14118 -0.00001 -0.00010 0.00003 -0.00008 2.14110 A8 2.16063 0.00001 0.00002 0.00003 0.00005 2.16067 A9 1.98116 0.00000 0.00009 -0.00006 0.00003 1.98119 A10 2.15452 -0.00069 0.00026 -0.00004 0.00022 2.15474 A11 2.00768 0.00034 -0.00006 0.00000 -0.00007 2.00762 A12 2.12085 0.00035 -0.00020 0.00004 -0.00016 2.12069 A13 2.23433 -0.00003 0.00003 -0.00003 0.00000 2.23432 A14 1.92806 0.00002 0.00006 0.00005 0.00010 1.92816 A15 2.12075 0.00001 -0.00008 -0.00001 -0.00010 2.12065 A16 2.24580 -0.00004 0.00009 -0.00003 0.00006 2.24585 A17 1.90242 0.00002 0.00000 0.00001 0.00001 1.90242 A18 2.13437 0.00002 -0.00008 0.00002 -0.00006 2.13430 A19 2.03465 0.00000 -0.00013 -0.00005 -0.00019 2.03446 A20 2.04184 0.00000 -0.00028 -0.00005 -0.00033 2.04150 A21 1.88459 0.00000 0.00096 0.00011 0.00107 1.88565 A22 1.93428 -0.00001 -0.00054 -0.00009 -0.00063 1.93365 A23 1.79668 0.00000 -0.00044 -0.00007 -0.00051 1.79616 A24 1.93583 0.00001 -0.00012 0.00003 -0.00009 1.93574 A25 1.95303 0.00000 0.00001 -0.00002 -0.00001 1.95302 A26 1.95383 0.00000 0.00014 0.00003 0.00017 1.95400 A27 1.79327 0.00000 -0.00012 -0.00005 -0.00017 1.79310 A28 1.89732 0.00000 0.00052 0.00006 0.00058 1.89790 A29 1.92536 0.00000 -0.00035 -0.00008 -0.00042 1.92493 A30 1.95592 0.00000 0.00000 0.00001 0.00001 1.95593 A31 1.95457 0.00000 0.00002 0.00003 0.00005 1.95462 A32 1.93212 0.00001 -0.00007 0.00001 -0.00006 1.93206 D1 3.12657 0.00003 -0.00004 0.00009 0.00005 3.12661 D2 0.01927 0.00002 -0.00004 -0.00001 -0.00005 0.01922 D3 0.00780 -0.00006 0.00021 -0.00018 0.00003 0.00783 D4 -3.09949 -0.00007 0.00022 -0.00028 -0.00006 -3.09956 D5 0.90039 -0.00017 -0.00073 0.00005 -0.00068 0.89971 D6 -2.25851 -0.00009 -0.00108 0.00021 -0.00088 -2.25938 D7 -2.26273 -0.00008 -0.00097 0.00030 -0.00067 -2.26340 D8 0.86155 -0.00001 -0.00132 0.00046 -0.00087 0.86068 D9 1.78634 0.00001 -0.00037 0.00031 -0.00006 1.78628 D10 -1.39250 0.00002 -0.00027 0.00021 -0.00006 -1.39256 D11 -1.32381 0.00000 -0.00036 0.00022 -0.00014 -1.32395 D12 1.78054 0.00001 -0.00027 0.00012 -0.00014 1.78039 D13 -0.01890 0.00005 0.00038 -0.00018 0.00020 -0.01870 D14 3.14109 -0.00003 0.00075 -0.00035 0.00041 3.14149 D15 -3.13629 0.00004 0.00011 -0.00005 0.00006 -3.13623 D16 0.02370 -0.00004 0.00048 -0.00021 0.00026 0.02396 D17 2.78146 0.00001 0.00081 0.00121 0.00202 2.78348 D18 -0.37119 0.00000 0.00084 0.00134 0.00218 -0.36900 D19 -0.33792 0.00000 0.00056 0.00133 0.00189 -0.33602 D20 2.79262 0.00000 0.00059 0.00146 0.00205 2.79468 D21 3.12600 0.00000 0.00004 0.00008 0.00012 3.12612 D22 -0.02581 0.00000 0.00007 0.00020 0.00027 -0.02554 D23 3.13386 -0.00001 -0.00016 0.00015 -0.00001 3.13385 D24 -0.04213 0.00000 -0.00006 0.00006 -0.00001 -0.04213 D25 2.90693 0.00000 0.00709 0.00120 0.00829 2.91522 D26 -1.30108 0.00000 0.00726 0.00122 0.00848 -1.29260 D27 0.82049 0.00001 0.00729 0.00123 0.00852 0.82902 D28 -1.46066 0.00000 0.01236 0.00166 0.01402 -1.44664 D29 0.66282 0.00001 0.01249 0.00172 0.01421 0.67704 D30 2.75456 0.00001 0.01215 0.00167 0.01382 2.76838 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.028591 0.001800 NO RMS Displacement 0.006225 0.001200 NO Predicted change in Energy=-3.992371D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776288 2.184661 -0.063962 2 6 0 -2.009685 1.722408 0.160089 3 6 0 0.626097 0.201574 -0.533003 4 6 0 0.452513 1.387272 0.061406 5 1 0 -2.900674 2.352132 0.069282 6 1 0 -0.152628 -0.273936 -1.150388 7 6 0 1.854002 -0.608301 -0.406994 8 6 0 -2.315249 0.336664 0.592407 9 8 0 1.987642 -1.793547 -0.603813 10 8 0 -2.605023 -0.063090 1.693084 11 8 0 2.919456 0.185130 -0.025268 12 8 0 -2.268664 -0.496822 -0.505480 13 6 0 -2.534082 -1.907934 -0.274065 14 1 0 -1.605915 -2.375411 0.071370 15 1 0 -3.334670 -2.037332 0.462425 16 1 0 -2.827988 -2.267463 -1.265691 17 6 0 4.195333 -0.484602 0.157854 18 1 0 4.900631 0.350790 0.213654 19 1 0 4.161415 -1.056916 1.089854 20 1 0 4.404797 -1.142250 -0.693018 21 1 0 -0.611152 3.232751 -0.344873 22 1 0 1.243153 1.844290 0.673748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336093 0.000000 3 C 2.473726 3.121002 0.000000 4 C 1.470204 2.486860 1.337660 0.000000 5 H 2.135138 1.094834 4.174417 3.489252 0.000000 6 H 2.759342 3.025127 1.101674 2.143420 3.991940 7 C 3.851849 4.547732 1.476322 2.483119 5.621205 8 C 2.492852 1.483426 3.152191 3.007697 2.162983 9 O 4.874104 5.378114 2.416470 3.593988 6.444792 10 O 3.388786 2.427448 3.932638 3.756920 2.925311 11 O 4.202160 5.166625 2.348949 2.745627 6.211180 12 O 3.100399 2.331316 2.977945 3.357972 2.974278 13 C 4.459071 3.693625 3.808386 4.459896 4.289574 14 H 4.636902 4.118619 3.462369 4.288941 4.901640 15 H 4.964638 3.997829 4.657387 5.121668 4.428353 16 H 5.047280 4.315268 4.308559 5.087236 4.809168 17 C 5.647229 6.585829 3.699672 4.185919 7.642528 18 H 5.972233 7.045330 4.341820 4.569817 8.055220 19 H 6.018308 6.831660 4.088513 4.559354 7.907988 20 H 6.189321 7.076696 4.013732 4.752703 8.133985 21 H 1.097575 2.119438 3.279361 2.168464 2.487755 22 H 2.176744 3.295399 2.129677 1.099518 4.218363 6 7 8 9 10 6 H 0.000000 7 C 2.165871 0.000000 8 C 2.843781 4.390263 0.000000 9 O 2.681178 1.208886 4.948091 0.000000 10 O 3.760855 4.958879 1.206343 5.418744 0.000000 11 O 3.303685 1.382187 5.273198 2.262333 5.790873 12 O 2.223329 4.125348 1.379211 4.450540 2.266041 13 C 3.018148 4.578427 2.415964 4.535174 2.697806 14 H 2.832126 3.914401 2.851313 3.702444 2.995831 15 H 3.979463 5.451636 2.586885 5.433535 2.438142 16 H 3.338413 5.040953 3.239893 4.883950 3.696393 17 C 4.545398 2.411678 6.576549 2.677195 6.984228 18 H 5.271273 3.253768 7.225827 3.708361 7.661256 19 H 4.923688 2.786748 6.643545 2.852442 6.865585 20 H 4.661896 2.621730 6.999894 2.504952 7.483024 21 H 3.627113 4.564485 3.488518 5.664313 4.357907 22 H 3.124509 2.748881 3.865459 3.926867 4.414250 11 12 13 14 15 11 O 0.000000 12 O 5.254736 0.000000 13 C 5.846699 1.454385 0.000000 14 H 5.200451 2.073906 1.095150 0.000000 15 H 6.655169 2.108644 1.095492 1.804388 0.000000 16 H 6.370791 2.006473 1.094972 1.814620 1.815509 17 C 1.452562 6.497955 6.891840 6.102223 7.694458 18 H 2.002394 7.254956 7.785542 7.056030 8.578182 19 H 2.080538 6.648662 6.885796 6.003153 7.585920 20 H 2.100967 6.707222 6.993557 6.183336 7.876267 21 H 4.674969 4.084465 5.489017 5.710892 5.986907 22 H 2.459965 4.382265 5.407869 5.126981 6.005673 16 17 18 19 20 16 H 0.000000 17 C 7.384586 0.000000 18 H 8.293085 1.094732 0.000000 19 H 7.474341 1.094220 1.815435 0.000000 20 H 7.342155 1.095609 1.815784 1.801430 0.000000 21 H 6.001218 6.097028 6.244790 6.575490 6.664951 22 H 6.102633 3.795426 3.977358 4.135988 4.558889 21 22 21 H 0.000000 22 H 2.530584 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965770 -2.086979 -0.432595 2 6 0 2.167330 -1.536518 -0.236660 3 6 0 -0.642158 -0.209732 -0.531740 4 6 0 -0.314595 -1.437893 -0.115019 5 1 0 3.100316 -2.058052 -0.473727 6 1 0 0.036950 0.414997 -1.133580 7 6 0 -1.922694 0.451686 -0.211926 8 6 0 2.382886 -0.193087 0.354341 9 8 0 -2.177499 1.633114 -0.238523 10 8 0 2.726373 0.091131 1.475278 11 8 0 -2.877616 -0.485529 0.134763 12 8 0 2.170929 0.763701 -0.616151 13 6 0 2.327663 2.153575 -0.217504 14 1 0 1.393440 2.479093 0.252197 15 1 0 3.171985 2.267738 0.471111 16 1 0 2.504796 2.662969 -1.170450 17 6 0 -4.188506 0.025583 0.495690 18 1 0 -4.809329 -0.876067 0.489088 19 1 0 -4.128397 0.476018 1.491086 20 1 0 -4.525883 0.761415 -0.242610 21 1 0 0.872048 -3.102334 -0.838726 22 1 0 -1.007599 -2.044918 0.485152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5823705 0.4973387 0.4162079 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5161464856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 -0.000036 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224343467944 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9943 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 -0.000123123 -0.001792070 0.000483435 2 6 0.000277353 0.000610474 -0.000408612 3 6 0.000272107 0.000355123 -0.000203125 4 6 0.000573351 0.000795801 -0.000223966 5 1 0.000011789 -0.000002189 0.000020750 6 1 -0.000001389 0.000000528 -0.000003876 7 6 0.000047051 0.000071194 0.000033727 8 6 -0.000984033 -0.000014756 0.000281726 9 8 -0.000013452 -0.000032775 -0.000014698 10 8 -0.000013945 0.000011225 0.000034287 11 8 -0.000036495 -0.000021346 -0.000019725 12 8 0.000000049 0.000046064 0.000042469 13 6 -0.000005391 -0.000027869 0.000011018 14 1 0.000005051 0.000002095 -0.000005032 15 1 -0.000002241 0.000006724 -0.000006622 16 1 0.000003535 -0.000000240 0.000000536 17 6 0.000012823 -0.000011538 0.000007943 18 1 0.000001101 0.000000915 0.000000909 19 1 -0.000000240 0.000001061 -0.000000313 20 1 0.000000200 0.000005339 -0.000003541 21 1 -0.000007829 0.000002001 -0.000018790 22 1 -0.000016271 -0.000005762 -0.000008501 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792070 RMS 0.000311371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001132373 RMS 0.000232415 Search for a local minimum. Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -3.29D-07 DEPred=-3.99D-08 R= 8.25D+00 Trust test= 8.25D+00 RLast= 2.87D-02 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00030 0.00089 0.00466 0.00993 0.01503 Eigenvalues --- 0.01814 0.01961 0.02176 0.02236 0.02392 Eigenvalues --- 0.03251 0.03633 0.03893 0.05045 0.05555 Eigenvalues --- 0.10263 0.10299 0.10881 0.10918 0.15399 Eigenvalues --- 0.15931 0.16000 0.16003 0.16008 0.16019 Eigenvalues --- 0.16024 0.16062 0.16138 0.16247 0.21923 Eigenvalues --- 0.23633 0.24873 0.24964 0.25045 0.25149 Eigenvalues --- 0.26252 0.31703 0.33447 0.33910 0.33956 Eigenvalues --- 0.34132 0.34149 0.34231 0.34248 0.34281 Eigenvalues --- 0.34320 0.34451 0.34575 0.35790 0.37930 Eigenvalues --- 0.38390 0.49016 0.52383 0.53481 0.57893 Eigenvalues --- 1.00787 1.021201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.67128087D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.53921 -2.75252 0.61264 1.10408 -0.50340 Iteration 1 RMS(Cart)= 0.00526213 RMS(Int)= 0.00002399 Iteration 2 RMS(Cart)= 0.00002471 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52485 -0.00038 0.00003 -0.00003 0.00000 2.52485 R2 2.77828 -0.00052 -0.00002 -0.00001 -0.00003 2.77825 R3 2.07412 0.00001 0.00003 -0.00001 0.00002 2.07414 R4 5.89784 -0.00034 0.00000 0.00000 0.00000 5.89784 R5 2.06894 -0.00001 -0.00005 0.00001 -0.00004 2.06890 R6 2.80327 0.00000 0.00005 0.00000 0.00005 2.80332 R7 2.52781 -0.00034 0.00004 -0.00005 -0.00002 2.52779 R8 2.08186 0.00000 0.00003 0.00000 0.00003 2.08189 R9 2.78984 0.00000 0.00001 -0.00001 0.00000 2.78985 R10 5.95678 0.00113 0.00000 0.00000 0.00000 5.95678 R11 2.07779 -0.00002 -0.00006 -0.00001 -0.00006 2.07772 R12 2.28446 0.00003 0.00006 0.00000 0.00006 2.28452 R13 2.61195 -0.00004 -0.00013 0.00002 -0.00011 2.61185 R14 2.27966 0.00003 0.00003 0.00001 0.00004 2.27970 R15 2.60633 -0.00005 -0.00017 0.00002 -0.00014 2.60619 R16 2.74494 0.00001 0.00001 0.00005 0.00006 2.74501 R17 2.74839 0.00002 0.00005 0.00003 0.00008 2.74847 R18 2.06953 0.00000 -0.00001 -0.00001 -0.00001 2.06952 R19 2.07018 0.00000 -0.00010 0.00000 -0.00010 2.07008 R20 2.06920 0.00000 0.00001 0.00001 0.00002 2.06922 R21 2.06874 0.00000 0.00001 0.00000 0.00001 2.06876 R22 2.06778 0.00000 0.00000 0.00001 0.00001 2.06778 R23 2.07040 0.00000 -0.00005 -0.00001 -0.00005 2.07035 A1 2.17684 0.00111 0.00000 0.00000 0.00000 2.17683 A2 2.10852 -0.00056 -0.00017 0.00006 -0.00010 2.10842 A3 1.99762 -0.00055 0.00017 -0.00007 0.00010 1.99773 A4 2.13928 0.00006 -0.00006 0.00004 -0.00002 2.13926 A5 2.16786 -0.00011 0.00006 -0.00001 0.00004 2.16790 A6 1.97560 0.00006 0.00001 -0.00003 -0.00002 1.97558 A7 2.14110 0.00000 -0.00008 0.00005 -0.00003 2.14107 A8 2.16067 0.00001 0.00009 -0.00001 0.00008 2.16076 A9 1.98119 0.00000 -0.00001 -0.00004 -0.00005 1.98114 A10 2.15474 -0.00070 -0.00011 -0.00003 -0.00014 2.15461 A11 2.00762 0.00035 0.00005 0.00000 0.00004 2.00766 A12 2.12069 0.00036 0.00006 0.00003 0.00009 2.12078 A13 2.23432 -0.00003 -0.00020 -0.00002 -0.00023 2.23410 A14 1.92816 0.00002 0.00020 0.00003 0.00023 1.92839 A15 2.12065 0.00001 0.00001 -0.00001 0.00000 2.12065 A16 2.24585 -0.00003 -0.00019 -0.00002 -0.00021 2.24564 A17 1.90242 0.00002 0.00011 0.00006 0.00017 1.90259 A18 2.13430 0.00002 0.00007 -0.00004 0.00003 2.13434 A19 2.03446 0.00001 -0.00012 0.00004 -0.00008 2.03439 A20 2.04150 0.00001 -0.00020 0.00001 -0.00019 2.04132 A21 1.88565 0.00000 0.00066 0.00004 0.00070 1.88635 A22 1.93365 -0.00001 -0.00051 -0.00001 -0.00052 1.93313 A23 1.79616 0.00000 -0.00037 0.00000 -0.00037 1.79579 A24 1.93574 0.00001 0.00009 0.00000 0.00009 1.93583 A25 1.95302 0.00000 -0.00003 -0.00002 -0.00005 1.95296 A26 1.95400 0.00000 0.00013 0.00000 0.00013 1.95414 A27 1.79310 0.00000 -0.00014 0.00000 -0.00014 1.79297 A28 1.89790 0.00000 0.00039 0.00005 0.00044 1.89834 A29 1.92493 0.00000 -0.00033 -0.00002 -0.00036 1.92458 A30 1.95593 0.00000 0.00002 -0.00001 0.00001 1.95594 A31 1.95462 0.00000 0.00001 0.00001 0.00002 1.95464 A32 1.93206 0.00000 0.00004 -0.00002 0.00002 1.93208 D1 3.12661 0.00003 -0.00048 -0.00032 -0.00080 3.12581 D2 0.01922 0.00002 -0.00055 -0.00017 -0.00073 0.01850 D3 0.00783 -0.00006 -0.00062 -0.00004 -0.00065 0.00718 D4 -3.09956 -0.00007 -0.00068 0.00011 -0.00058 -3.10013 D5 0.89971 -0.00017 0.00030 0.00019 0.00049 0.90021 D6 -2.25938 -0.00009 0.00034 0.00015 0.00048 -2.25890 D7 -2.26340 -0.00009 0.00043 -0.00007 0.00035 -2.26305 D8 0.86068 -0.00001 0.00046 -0.00012 0.00034 0.86102 D9 1.78628 0.00001 0.00136 0.00003 0.00139 1.78767 D10 -1.39256 0.00001 0.00124 0.00008 0.00132 -1.39124 D11 -1.32395 0.00000 0.00130 0.00016 0.00146 -1.32250 D12 1.78039 0.00000 0.00118 0.00021 0.00139 1.78178 D13 -0.01870 0.00004 0.00022 -0.00009 0.00013 -0.01857 D14 3.14149 -0.00004 0.00019 -0.00004 0.00014 -3.14155 D15 -3.13623 0.00004 0.00010 -0.00020 -0.00010 -3.13633 D16 0.02396 -0.00004 0.00007 -0.00015 -0.00008 0.02388 D17 2.78348 0.00001 0.00124 0.00097 0.00221 2.78569 D18 -0.36900 0.00000 0.00132 0.00093 0.00225 -0.36675 D19 -0.33602 0.00000 0.00113 0.00087 0.00200 -0.33402 D20 2.79468 0.00000 0.00122 0.00083 0.00205 2.79672 D21 3.12612 0.00000 0.00025 0.00005 0.00030 3.12642 D22 -0.02554 0.00000 0.00033 0.00002 0.00034 -0.02520 D23 3.13385 0.00000 -0.00016 0.00010 -0.00006 3.13379 D24 -0.04213 0.00000 -0.00027 0.00014 -0.00013 -0.04226 D25 2.91522 0.00000 0.00598 0.00053 0.00651 2.92173 D26 -1.29260 0.00000 0.00610 0.00054 0.00664 -1.28596 D27 0.82902 0.00001 0.00620 0.00053 0.00673 0.83574 D28 -1.44664 0.00000 0.00980 0.00024 0.01004 -1.43660 D29 0.67704 0.00001 0.01003 0.00026 0.01029 0.68732 D30 2.76838 0.00000 0.00973 0.00025 0.00998 2.77837 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.023399 0.001800 NO RMS Displacement 0.005262 0.001200 NO Predicted change in Energy=-1.515539D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776523 2.184888 -0.064815 2 6 0 -2.009738 1.722697 0.160370 3 6 0 0.625728 0.201858 -0.533911 4 6 0 0.452406 1.387685 0.060298 5 1 0 -2.900742 2.352488 0.070421 6 1 0 -0.153260 -0.273726 -1.150933 7 6 0 1.853693 -0.608010 -0.408434 8 6 0 -2.315038 0.336967 0.593009 9 8 0 1.987402 -1.792961 -0.607160 10 8 0 -2.605109 -0.062309 1.693805 11 8 0 2.918898 0.184692 -0.024707 12 8 0 -2.267892 -0.496973 -0.504414 13 6 0 -2.532967 -1.908051 -0.272142 14 1 0 -1.607785 -2.373578 0.083752 15 1 0 -3.340804 -2.036582 0.456463 16 1 0 -2.816289 -2.270203 -1.265902 17 6 0 4.194705 -0.485450 0.157664 18 1 0 4.899026 0.350138 0.222280 19 1 0 4.158444 -1.065187 1.084982 20 1 0 4.407379 -1.136093 -0.697750 21 1 0 -0.611750 3.232858 -0.346426 22 1 0 1.243240 1.844921 0.672166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336094 0.000000 3 C 2.473614 3.121003 0.000000 4 C 1.470188 2.486845 1.337651 0.000000 5 H 2.135108 1.094813 4.174496 3.489205 0.000000 6 H 2.759146 3.025182 1.101689 2.143408 3.992162 7 C 3.851803 4.547728 1.476323 2.483165 5.621255 8 C 2.492905 1.483453 3.152191 3.007746 2.162978 9 O 4.874084 5.378297 2.416366 3.594192 6.444984 10 O 3.389154 2.427372 3.933295 3.757556 2.924726 11 O 4.202205 5.166349 2.349087 2.745542 6.211006 12 O 3.099968 2.331419 2.976957 3.357210 2.974956 13 C 4.458725 3.693666 3.807571 4.459242 4.290082 14 H 4.636020 4.116662 3.464529 4.288594 4.899757 15 H 4.966696 3.998948 4.660990 5.125523 4.427936 16 H 5.044907 4.316020 4.300509 5.081665 4.812709 17 C 5.647416 6.585669 3.699765 4.186038 7.642439 18 H 5.971648 7.044059 4.342221 4.568935 8.054120 19 H 6.019877 6.831813 4.087334 4.560842 7.908347 20 H 6.188890 7.077318 4.014703 4.752462 8.134428 21 H 1.097587 2.119386 3.279248 2.168529 2.487629 22 H 2.176732 3.295260 2.129694 1.099484 4.218093 6 7 8 9 10 6 H 0.000000 7 C 2.165851 0.000000 8 C 2.843864 4.390238 0.000000 9 O 2.680708 1.208917 4.948534 0.000000 10 O 3.761488 4.959649 1.206364 5.420401 0.000000 11 O 3.304041 1.382130 5.272461 2.262310 5.790419 12 O 2.222497 4.124198 1.379135 4.449457 2.266013 13 C 3.017664 4.577278 2.415798 4.534227 2.697575 14 H 2.837159 3.916799 2.847209 3.706730 2.988125 15 H 3.981434 5.456342 2.589319 5.438788 2.443361 16 H 3.330295 5.030594 3.241009 4.872078 3.698548 17 C 4.545553 2.411602 6.575914 2.677074 6.984000 18 H 5.272619 3.254212 7.223595 3.709232 7.658168 19 H 4.921029 2.784094 6.641841 2.847178 6.864553 20 H 4.663527 2.623716 7.001918 2.509178 7.486490 21 H 3.626786 4.564485 3.488541 5.664136 4.358228 22 H 3.124510 2.749039 3.865428 3.927421 4.414869 11 12 13 14 15 11 O 0.000000 12 O 5.253340 0.000000 13 C 5.844966 1.454427 0.000000 14 H 5.200708 2.074447 1.095143 0.000000 15 H 6.659538 2.108274 1.095438 1.804393 0.000000 16 H 6.360774 2.006227 1.094982 1.814589 1.815554 17 C 1.452596 6.496433 6.889855 6.102408 7.699298 18 H 2.002319 7.253303 7.783212 7.055240 8.581729 19 H 2.080885 6.644310 6.879476 5.996979 7.587975 20 H 2.100723 6.708584 6.996104 6.190664 7.885266 21 H 4.675500 4.084043 5.488674 5.710453 5.988269 22 H 2.459638 4.381422 5.407056 5.125457 6.010495 16 17 18 19 20 16 H 0.000000 17 C 7.373325 0.000000 18 H 8.282932 1.094738 0.000000 19 H 7.458259 1.094225 1.815451 0.000000 20 H 7.334193 1.095582 1.815779 1.801424 0.000000 21 H 5.999093 6.097699 6.245170 6.578516 6.663544 22 H 6.096731 3.795588 3.975115 4.139754 4.557948 21 22 21 H 0.000000 22 H 2.530788 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966385 -2.086780 -0.433289 2 6 0 2.167772 -1.536161 -0.236731 3 6 0 -0.641989 -0.210053 -0.532260 4 6 0 -0.314190 -1.438179 -0.115648 5 1 0 3.100921 -2.057635 -0.473196 6 1 0 0.037016 0.414828 -1.134086 7 6 0 -1.922711 0.451098 -0.212637 8 6 0 2.382907 -0.192651 0.354310 9 8 0 -2.178069 1.632391 -0.241260 10 8 0 2.727045 0.091393 1.475115 11 8 0 -2.876891 -0.485845 0.136590 12 8 0 2.169780 0.764249 -0.615707 13 6 0 2.325981 2.154059 -0.216474 14 1 0 1.395836 2.476435 0.263360 15 1 0 3.177119 2.269441 0.463406 16 1 0 2.491721 2.665151 -1.170570 17 6 0 -4.187836 0.025452 0.497192 18 1 0 -4.806675 -0.877590 0.499569 19 1 0 -4.126246 0.484217 1.488690 20 1 0 -4.528619 0.754404 -0.246310 21 1 0 0.873111 -3.101987 -0.839924 22 1 0 -1.007025 -2.045481 0.484377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5821681 0.4974202 0.4162851 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5250675806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000070 -0.000120 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224343649447 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 0.9943 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 -0.000141168 -0.001766142 0.000498249 2 6 0.000284949 0.000585775 -0.000417493 3 6 0.000300218 0.000357891 -0.000210123 4 6 0.000560168 0.000791199 -0.000250578 5 1 0.000001331 -0.000002286 0.000006065 6 1 0.000000474 -0.000004173 0.000001266 7 6 0.000016022 0.000007277 0.000007451 8 6 -0.001003108 0.000037352 0.000358649 9 8 -0.000001338 -0.000003147 -0.000001246 10 8 -0.000005052 0.000000829 0.000009131 11 8 -0.000004963 -0.000004805 -0.000008068 12 8 0.000004306 0.000005202 0.000009426 13 6 -0.000003300 -0.000004437 0.000005085 14 1 0.000000819 0.000001826 -0.000002779 15 1 0.000000517 0.000001406 -0.000000974 16 1 0.000000253 0.000000512 -0.000000499 17 6 0.000001912 -0.000003984 0.000001984 18 1 -0.000003107 0.000000777 0.000001107 19 1 -0.000000880 -0.000000522 -0.000001475 20 1 -0.000002955 0.000003041 0.000000017 21 1 0.000002593 -0.000001253 -0.000006957 22 1 -0.000007692 -0.000002338 0.000001762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766142 RMS 0.000311115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001140054 RMS 0.000230677 Search for a local minimum. Step number 16 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.82D-07 DEPred=-1.52D-08 R= 1.20D+01 Trust test= 1.20D+01 RLast= 2.16D-02 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00034 0.00088 0.00416 0.00992 0.01133 Eigenvalues --- 0.01878 0.01951 0.02175 0.02222 0.02551 Eigenvalues --- 0.03094 0.03238 0.03842 0.05018 0.05549 Eigenvalues --- 0.10240 0.10274 0.10878 0.10905 0.15382 Eigenvalues --- 0.15808 0.15966 0.16000 0.16005 0.16013 Eigenvalues --- 0.16021 0.16029 0.16072 0.16253 0.21768 Eigenvalues --- 0.22833 0.24504 0.24898 0.24996 0.25065 Eigenvalues --- 0.25146 0.31072 0.33395 0.33521 0.33944 Eigenvalues --- 0.34087 0.34129 0.34155 0.34240 0.34251 Eigenvalues --- 0.34281 0.34323 0.34538 0.35735 0.37947 Eigenvalues --- 0.37965 0.47877 0.49112 0.53286 0.57944 Eigenvalues --- 0.99840 1.012151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.45563446D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22331 -0.10656 -0.59668 0.73066 -0.25072 Iteration 1 RMS(Cart)= 0.00084052 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52485 -0.00038 -0.00002 0.00001 -0.00001 2.52484 R2 2.77825 -0.00051 0.00000 0.00002 0.00002 2.77827 R3 2.07414 0.00000 0.00000 0.00000 0.00001 2.07414 R4 5.89784 -0.00033 0.00000 0.00000 0.00000 5.89784 R5 2.06890 0.00000 -0.00003 0.00001 -0.00002 2.06888 R6 2.80332 -0.00001 0.00001 0.00001 0.00002 2.80334 R7 2.52779 -0.00033 0.00000 0.00001 0.00000 2.52779 R8 2.08189 0.00000 0.00001 0.00000 0.00001 2.08190 R9 2.78985 0.00000 0.00000 0.00002 0.00002 2.78986 R10 5.95678 0.00114 0.00000 0.00000 0.00000 5.95678 R11 2.07772 -0.00001 -0.00004 0.00000 -0.00003 2.07769 R12 2.28452 0.00000 0.00002 -0.00001 0.00002 2.28454 R13 2.61185 -0.00001 -0.00006 0.00000 -0.00006 2.61179 R14 2.27970 0.00001 0.00001 0.00001 0.00002 2.27972 R15 2.60619 -0.00001 -0.00006 0.00001 -0.00005 2.60613 R16 2.74501 0.00000 0.00002 -0.00002 0.00000 2.74501 R17 2.74847 0.00000 0.00003 -0.00001 0.00002 2.74849 R18 2.06952 0.00000 0.00000 0.00000 -0.00001 2.06951 R19 2.07008 0.00000 -0.00001 0.00000 -0.00002 2.07006 R20 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R21 2.06876 0.00000 0.00000 -0.00001 0.00000 2.06875 R22 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R23 2.07035 0.00000 -0.00001 -0.00001 -0.00001 2.07033 A1 2.17683 0.00110 0.00000 0.00000 0.00000 2.17683 A2 2.10842 -0.00054 -0.00001 0.00003 0.00002 2.10844 A3 1.99773 -0.00055 0.00001 -0.00003 -0.00002 1.99771 A4 2.13926 0.00006 0.00003 0.00001 0.00003 2.13929 A5 2.16790 -0.00011 -0.00003 0.00002 -0.00002 2.16788 A6 1.97558 0.00005 0.00001 -0.00002 -0.00002 1.97557 A7 2.14107 0.00000 0.00001 0.00002 0.00003 2.14110 A8 2.16076 0.00000 0.00002 0.00000 0.00002 2.16077 A9 1.98114 0.00000 -0.00002 -0.00002 -0.00004 1.98110 A10 2.15461 -0.00068 -0.00010 0.00000 -0.00010 2.15451 A11 2.00766 0.00034 0.00003 -0.00001 0.00002 2.00768 A12 2.12078 0.00035 0.00007 0.00001 0.00008 2.12086 A13 2.23410 0.00000 -0.00008 0.00002 -0.00006 2.23404 A14 1.92839 0.00000 0.00006 0.00000 0.00005 1.92844 A15 2.12065 0.00000 0.00002 -0.00001 0.00001 2.12066 A16 2.24564 -0.00001 -0.00008 -0.00001 -0.00009 2.24556 A17 1.90259 0.00001 0.00004 0.00003 0.00008 1.90267 A18 2.13434 0.00000 0.00004 -0.00003 0.00001 2.13435 A19 2.03439 -0.00001 0.00000 -0.00003 -0.00003 2.03435 A20 2.04132 0.00000 0.00000 -0.00002 -0.00002 2.04130 A21 1.88635 0.00000 0.00004 0.00000 0.00004 1.88639 A22 1.93313 0.00000 -0.00006 0.00000 -0.00006 1.93307 A23 1.79579 0.00000 -0.00003 -0.00001 -0.00005 1.79575 A24 1.93583 0.00000 0.00005 0.00000 0.00005 1.93588 A25 1.95296 0.00000 -0.00002 0.00000 -0.00001 1.95295 A26 1.95414 0.00000 0.00001 0.00001 0.00002 1.95416 A27 1.79297 0.00000 -0.00002 -0.00002 -0.00004 1.79293 A28 1.89834 0.00000 0.00004 0.00001 0.00005 1.89839 A29 1.92458 0.00000 -0.00004 -0.00003 -0.00008 1.92450 A30 1.95594 0.00000 0.00000 0.00001 0.00002 1.95596 A31 1.95464 0.00000 0.00000 0.00002 0.00002 1.95466 A32 1.93208 0.00000 0.00002 0.00000 0.00002 1.93210 D1 3.12581 0.00004 -0.00023 -0.00002 -0.00025 3.12556 D2 0.01850 0.00003 -0.00021 -0.00002 -0.00023 0.01826 D3 0.00718 -0.00005 -0.00024 -0.00003 -0.00027 0.00691 D4 -3.10013 -0.00006 -0.00023 -0.00003 -0.00026 -3.10039 D5 0.90021 -0.00017 0.00032 -0.00004 0.00028 0.90048 D6 -2.25890 -0.00009 0.00037 0.00000 0.00038 -2.25853 D7 -2.26305 -0.00009 0.00034 -0.00004 0.00030 -2.26275 D8 0.86102 -0.00001 0.00039 0.00001 0.00040 0.86142 D9 1.78767 0.00001 0.00049 0.00016 0.00065 1.78832 D10 -1.39124 0.00001 0.00046 0.00013 0.00059 -1.39065 D11 -1.32250 0.00000 0.00050 0.00016 0.00066 -1.32184 D12 1.78178 0.00000 0.00047 0.00013 0.00060 1.78238 D13 -0.01857 0.00004 -0.00003 0.00000 -0.00003 -0.01860 D14 -3.14155 -0.00005 -0.00009 -0.00005 -0.00013 3.14150 D15 -3.13633 0.00004 -0.00004 0.00001 -0.00003 -3.13636 D16 0.02388 -0.00005 -0.00009 -0.00004 -0.00013 0.02375 D17 2.78569 0.00000 0.00033 0.00002 0.00035 2.78604 D18 -0.36675 0.00000 0.00033 0.00002 0.00035 -0.36640 D19 -0.33402 0.00000 0.00032 0.00002 0.00035 -0.33367 D20 2.79672 0.00000 0.00032 0.00003 0.00035 2.79708 D21 3.12642 0.00000 0.00009 0.00000 0.00009 3.12651 D22 -0.02520 0.00000 0.00009 0.00001 0.00009 -0.02510 D23 3.13379 0.00000 -0.00001 0.00003 0.00002 3.13381 D24 -0.04226 0.00000 -0.00005 0.00001 -0.00004 -0.04230 D25 2.92173 0.00000 0.00066 0.00032 0.00098 2.92272 D26 -1.28596 0.00000 0.00067 0.00034 0.00101 -1.28495 D27 0.83574 0.00000 0.00069 0.00032 0.00102 0.83676 D28 -1.43660 0.00000 0.00083 -0.00004 0.00079 -1.43581 D29 0.68732 0.00000 0.00088 -0.00004 0.00084 0.68816 D30 2.77837 0.00000 0.00085 -0.00004 0.00081 2.77918 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003462 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-9.297429D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776629 2.184986 -0.064998 2 6 0 -2.009815 1.722828 0.160385 3 6 0 0.625608 0.202024 -0.534133 4 6 0 0.452329 1.387814 0.060162 5 1 0 -2.900830 2.352616 0.070623 6 1 0 -0.153387 -0.273517 -1.151188 7 6 0 1.853548 -0.607912 -0.408739 8 6 0 -2.315060 0.337084 0.593049 9 8 0 1.987205 -1.792806 -0.607893 10 8 0 -2.605530 -0.062028 1.693811 11 8 0 2.918715 0.184558 -0.024537 12 8 0 -2.267399 -0.497019 -0.504191 13 6 0 -2.532380 -1.908097 -0.271742 14 1 0 -1.607505 -2.373306 0.085356 15 1 0 -3.341040 -2.036522 0.455954 16 1 0 -2.814457 -2.270616 -1.265724 17 6 0 4.194456 -0.485757 0.157672 18 1 0 4.898660 0.349811 0.223787 19 1 0 4.157745 -1.066756 1.084180 20 1 0 4.407591 -1.135203 -0.698527 21 1 0 -0.611875 3.232898 -0.346850 22 1 0 1.243071 1.844987 0.672162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336090 0.000000 3 C 2.473559 3.121003 0.000000 4 C 1.470199 2.486852 1.337651 0.000000 5 H 2.135116 1.094805 4.174511 3.489215 0.000000 6 H 2.759071 3.025218 1.101694 2.143427 3.992222 7 C 3.851788 4.547728 1.476333 2.483185 5.621266 8 C 2.492898 1.483462 3.152191 3.007730 2.162967 9 O 4.874048 5.378300 2.416347 3.594230 6.444982 10 O 3.389301 2.427340 3.933664 3.757838 2.924456 11 O 4.202252 5.166322 2.349114 2.745553 6.211009 12 O 3.099748 2.331466 2.976415 3.356786 2.975243 13 C 4.458558 3.693701 3.807144 4.458887 4.290297 14 H 4.635837 4.116527 3.464518 4.288306 4.899719 15 H 4.966762 3.999029 4.661079 5.125658 4.427956 16 H 5.044489 4.316113 4.299212 5.080745 4.813269 17 C 5.647489 6.585654 3.699772 4.186083 7.642448 18 H 5.971613 7.043878 4.342264 4.568816 8.053988 19 H 6.020172 6.831835 4.087142 4.561100 7.908405 20 H 6.188792 7.077371 4.014797 4.752402 8.134463 21 H 1.097590 2.119395 3.279121 2.168530 2.487669 22 H 2.176739 3.295164 2.129727 1.099466 4.217991 6 7 8 9 10 6 H 0.000000 7 C 2.165835 0.000000 8 C 2.843946 4.390204 0.000000 9 O 2.680586 1.208925 4.948553 0.000000 10 O 3.761882 4.960049 1.206375 5.420946 0.000000 11 O 3.304086 1.382100 5.272294 2.262296 5.790580 12 O 2.222073 4.123544 1.379107 4.448761 2.266001 13 C 3.017431 4.576638 2.415767 4.533534 2.697540 14 H 2.837713 3.916585 2.846857 3.706685 2.987505 15 H 3.981486 5.456406 2.589485 5.438875 2.443745 16 H 3.329087 5.028845 3.241070 4.870011 3.698697 17 C 4.545536 2.411554 6.575744 2.677018 6.984202 18 H 5.272786 3.254232 7.223176 3.709322 7.657901 19 H 4.920564 2.783642 6.641474 2.846314 6.864621 20 H 4.663681 2.623956 7.002131 2.509766 7.487246 21 H 3.626585 4.564424 3.488551 5.664015 4.358382 22 H 3.124542 2.749135 3.865272 3.927571 4.414998 11 12 13 14 15 11 O 0.000000 12 O 5.252656 0.000000 13 C 5.844207 1.454438 0.000000 14 H 5.200136 2.074482 1.095140 0.000000 15 H 6.659475 2.108234 1.095429 1.804414 0.000000 16 H 6.359064 2.006203 1.094984 1.814579 1.815562 17 C 1.452596 6.495672 6.888959 6.101706 7.699191 18 H 2.002287 7.252549 7.782291 7.054410 8.581442 19 H 2.080921 6.643041 6.877801 5.995233 7.587285 20 H 2.100662 6.708244 6.995906 6.191022 7.885841 21 H 4.675610 4.083846 5.488517 5.710307 5.988291 22 H 2.459715 4.380891 5.406536 5.124853 6.010569 16 17 18 19 20 16 H 0.000000 17 C 7.371339 0.000000 18 H 8.281151 1.094737 0.000000 19 H 7.455396 1.094223 1.815459 0.000000 20 H 7.332725 1.095574 1.815786 1.801430 0.000000 21 H 5.998697 6.097848 6.245303 6.579068 6.663259 22 H 6.095665 3.795753 3.974911 4.140450 4.557906 21 22 21 H 0.000000 22 H 2.530910 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966649 -2.086722 -0.433425 2 6 0 2.167980 -1.536023 -0.236777 3 6 0 -0.641922 -0.210236 -0.532404 4 6 0 -0.313998 -1.438289 -0.115675 5 1 0 3.101195 -2.057422 -0.473102 6 1 0 0.036980 0.414660 -1.134339 7 6 0 -1.922683 0.450866 -0.212791 8 6 0 2.382954 -0.192462 0.354230 9 8 0 -2.178153 1.632132 -0.241875 10 8 0 2.727545 0.091544 1.474915 11 8 0 -2.876680 -0.485997 0.137036 12 8 0 2.169143 0.764466 -0.615569 13 6 0 2.325140 2.154275 -0.216217 14 1 0 1.395426 2.476131 0.264795 15 1 0 3.177063 2.269869 0.462628 16 1 0 2.489471 2.665616 -1.170426 17 6 0 -4.187619 0.025367 0.497566 18 1 0 -4.806118 -0.877901 0.501497 19 1 0 -4.125745 0.485568 1.488379 20 1 0 -4.528950 0.753125 -0.246841 21 1 0 0.873452 -3.101864 -0.840248 22 1 0 -1.006627 -2.045591 0.484553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5821471 0.4974602 0.4163140 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5302636874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000024 -0.000050 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224343665383 A.U. after 8 cycles NFock= 7 Conv=0.73D-08 -V/T= 0.9943 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 -0.000134350 -0.001756695 0.000497791 2 6 0.000288719 0.000572952 -0.000420752 3 6 0.000318087 0.000357897 -0.000206257 4 6 0.000540419 0.000780289 -0.000258976 5 1 -0.000000790 -0.000000209 0.000000898 6 1 0.000000953 -0.000000774 0.000000378 7 6 -0.000005314 -0.000006673 0.000000282 8 6 -0.001013941 0.000054097 0.000387905 9 8 0.000000635 0.000002293 0.000000998 10 8 -0.000000994 -0.000001316 0.000001271 11 8 0.000001706 0.000005553 -0.000004873 12 8 0.000003964 -0.000003317 -0.000001667 13 6 -0.000001793 0.000000776 -0.000000387 14 1 0.000000162 0.000000250 -0.000000748 15 1 0.000000246 -0.000001432 0.000001246 16 1 -0.000000819 -0.000000366 -0.000000233 17 6 0.000002095 -0.000000476 0.000002380 18 1 -0.000000481 0.000000136 0.000001597 19 1 0.000001341 -0.000002330 -0.000000673 20 1 -0.000000066 0.000000530 -0.000000028 21 1 0.000001893 -0.000000996 -0.000000281 22 1 -0.000001672 -0.000000187 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756695 RMS 0.000310473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001146488 RMS 0.000230184 Search for a local minimum. Step number 17 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.59D-08 DEPred=-9.30D-09 R= 1.71D+00 Trust test= 1.71D+00 RLast= 2.81D-03 DXMaxT set to 3.47D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 0 0 Eigenvalues --- 0.00029 0.00091 0.00374 0.00699 0.01190 Eigenvalues --- 0.01862 0.01951 0.02179 0.02222 0.02507 Eigenvalues --- 0.02986 0.03322 0.03849 0.05019 0.05558 Eigenvalues --- 0.10239 0.10273 0.10869 0.10894 0.15364 Eigenvalues --- 0.15656 0.15932 0.15978 0.16000 0.16019 Eigenvalues --- 0.16026 0.16036 0.16073 0.16177 0.21926 Eigenvalues --- 0.22625 0.24338 0.24892 0.25010 0.25101 Eigenvalues --- 0.25262 0.30554 0.33302 0.33491 0.33950 Eigenvalues --- 0.34100 0.34129 0.34145 0.34235 0.34252 Eigenvalues --- 0.34284 0.34329 0.34541 0.35700 0.37941 Eigenvalues --- 0.38191 0.48666 0.49144 0.53628 0.58002 Eigenvalues --- 0.99789 1.012021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.42768413D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21184 -0.13485 -0.21653 0.24177 -0.10224 Iteration 1 RMS(Cart)= 0.00021234 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52484 -0.00038 0.00000 -0.00001 -0.00001 2.52483 R2 2.77827 -0.00052 0.00001 0.00000 0.00001 2.77828 R3 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 R4 5.89784 -0.00032 0.00000 0.00000 0.00000 5.89784 R5 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R6 2.80334 -0.00002 0.00001 -0.00001 0.00000 2.80333 R7 2.52779 -0.00034 0.00000 0.00000 -0.00001 2.52779 R8 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 R9 2.78986 0.00000 0.00001 0.00000 0.00001 2.78987 R10 5.95678 0.00115 0.00000 0.00000 0.00000 5.95678 R11 2.07769 0.00000 -0.00001 0.00000 -0.00001 2.07768 R12 2.28454 0.00000 0.00000 0.00000 0.00000 2.28454 R13 2.61179 0.00001 -0.00001 0.00001 0.00000 2.61179 R14 2.27972 0.00000 0.00001 0.00000 0.00001 2.27972 R15 2.60613 0.00000 -0.00001 0.00001 0.00000 2.60613 R16 2.74501 0.00000 0.00001 0.00001 0.00001 2.74502 R17 2.74849 0.00000 0.00001 0.00000 0.00001 2.74850 R18 2.06951 0.00000 0.00000 0.00000 0.00000 2.06951 R19 2.07006 0.00000 0.00000 0.00000 0.00000 2.07006 R20 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R21 2.06875 0.00000 0.00000 0.00000 0.00000 2.06875 R22 2.06778 0.00000 0.00000 0.00000 0.00000 2.06778 R23 2.07033 0.00000 0.00000 0.00000 0.00000 2.07033 A1 2.17683 0.00109 0.00000 0.00000 0.00000 2.17683 A2 2.10844 -0.00054 0.00001 0.00001 0.00002 2.10846 A3 1.99771 -0.00055 -0.00001 -0.00001 -0.00002 1.99769 A4 2.13929 0.00005 0.00002 0.00000 0.00002 2.13931 A5 2.16788 -0.00010 -0.00001 0.00000 -0.00001 2.16787 A6 1.97557 0.00005 0.00000 0.00000 -0.00001 1.97556 A7 2.14110 0.00000 0.00001 0.00001 0.00002 2.14112 A8 2.16077 0.00000 0.00000 -0.00001 0.00000 2.16077 A9 1.98110 0.00000 -0.00001 0.00000 -0.00001 1.98108 A10 2.15451 -0.00067 -0.00003 0.00000 -0.00003 2.15448 A11 2.00768 0.00034 0.00001 0.00000 0.00000 2.00768 A12 2.12086 0.00034 0.00003 0.00000 0.00003 2.12089 A13 2.23404 0.00000 -0.00001 0.00001 -0.00001 2.23403 A14 1.92844 0.00000 0.00001 -0.00001 0.00000 1.92844 A15 2.12066 0.00000 0.00000 0.00000 0.00000 2.12066 A16 2.24556 0.00000 -0.00002 0.00000 -0.00002 2.24554 A17 1.90267 0.00000 0.00002 0.00001 0.00003 1.90270 A18 2.13435 0.00000 0.00000 -0.00001 -0.00001 2.13434 A19 2.03435 0.00000 0.00000 0.00000 0.00000 2.03435 A20 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 A21 1.88639 0.00000 -0.00001 0.00000 -0.00002 1.88637 A22 1.93307 0.00000 0.00000 0.00001 0.00001 1.93308 A23 1.79575 0.00000 0.00000 0.00000 0.00000 1.79575 A24 1.93588 0.00000 0.00001 -0.00001 0.00001 1.93589 A25 1.95295 0.00000 0.00000 0.00000 -0.00001 1.95294 A26 1.95416 0.00000 0.00000 0.00000 0.00000 1.95416 A27 1.79293 0.00000 -0.00001 -0.00001 -0.00001 1.79291 A28 1.89839 0.00000 0.00000 0.00003 0.00003 1.89842 A29 1.92450 0.00000 -0.00001 -0.00001 -0.00002 1.92448 A30 1.95596 0.00000 0.00000 0.00000 0.00000 1.95596 A31 1.95466 0.00000 0.00000 0.00000 0.00001 1.95467 A32 1.93210 0.00000 0.00000 -0.00001 -0.00001 1.93210 D1 3.12556 0.00004 -0.00008 0.00000 -0.00008 3.12548 D2 0.01826 0.00003 -0.00006 0.00000 -0.00007 0.01820 D3 0.00691 -0.00005 -0.00006 -0.00001 -0.00007 0.00683 D4 -3.10039 -0.00006 -0.00005 -0.00001 -0.00006 -3.10045 D5 0.90048 -0.00017 0.00010 0.00000 0.00010 0.90059 D6 -2.25853 -0.00009 0.00013 0.00001 0.00013 -2.25839 D7 -2.26275 -0.00009 0.00008 0.00001 0.00009 -2.26266 D8 0.86142 -0.00001 0.00011 0.00002 0.00013 0.86155 D9 1.78832 0.00001 0.00013 0.00006 0.00019 1.78851 D10 -1.39065 0.00000 0.00012 0.00004 0.00017 -1.39048 D11 -1.32184 0.00000 0.00015 0.00005 0.00020 -1.32164 D12 1.78238 0.00000 0.00014 0.00004 0.00018 1.78256 D13 -0.01860 0.00004 -0.00002 0.00000 -0.00002 -0.01863 D14 3.14150 -0.00004 -0.00005 0.00000 -0.00005 3.14145 D15 -3.13636 0.00004 -0.00003 0.00002 -0.00001 -3.13637 D16 0.02375 -0.00004 -0.00006 0.00001 -0.00004 0.02371 D17 2.78604 0.00000 0.00008 -0.00006 0.00002 2.78606 D18 -0.36640 0.00000 0.00008 -0.00005 0.00003 -0.36637 D19 -0.33367 0.00000 0.00008 -0.00005 0.00003 -0.33364 D20 2.79708 0.00000 0.00007 -0.00004 0.00004 2.79712 D21 3.12651 0.00000 0.00002 0.00000 0.00002 3.12653 D22 -0.02510 0.00000 0.00002 0.00001 0.00003 -0.02507 D23 3.13381 0.00000 0.00001 0.00000 0.00001 3.13382 D24 -0.04230 0.00000 0.00000 -0.00002 -0.00001 -0.04232 D25 2.92272 0.00000 0.00006 0.00034 0.00040 2.92312 D26 -1.28495 0.00000 0.00006 0.00034 0.00041 -1.28454 D27 0.83676 0.00000 0.00006 0.00034 0.00041 0.83717 D28 -1.43581 0.00000 -0.00013 -0.00007 -0.00021 -1.43602 D29 0.68816 0.00000 -0.00013 -0.00007 -0.00020 0.68796 D30 2.77918 0.00000 -0.00012 -0.00007 -0.00019 2.77898 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000212 0.001200 YES Predicted change in Energy=-4.273004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3361 -DE/DX = -0.0004 ! ! R2 R(1,4) 1.4702 -DE/DX = -0.0005 ! ! R3 R(1,21) 1.0976 -DE/DX = 0.0 ! ! R4 R(2,3) 3.121 -DE/DX = -0.0003 ! ! R5 R(2,5) 1.0948 -DE/DX = 0.0 ! ! R6 R(2,8) 1.4835 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3377 -DE/DX = -0.0003 ! ! R8 R(3,6) 1.1017 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4763 -DE/DX = 0.0 ! ! R10 R(3,8) 3.1522 -DE/DX = 0.0011 ! ! R11 R(4,22) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,9) 1.2089 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3821 -DE/DX = 0.0 ! ! R14 R(8,10) 1.2064 -DE/DX = 0.0 ! ! R15 R(8,12) 1.3791 -DE/DX = 0.0 ! ! R16 R(11,17) 1.4526 -DE/DX = 0.0 ! ! R17 R(12,13) 1.4544 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0951 -DE/DX = 0.0 ! ! R19 R(13,15) 1.0954 -DE/DX = 0.0 ! ! R20 R(13,16) 1.095 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0947 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0942 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,4) 124.7234 -DE/DX = 0.0011 ! ! A2 A(2,1,21) 120.8045 -DE/DX = -0.0005 ! ! A3 A(4,1,21) 114.4605 -DE/DX = -0.0005 ! ! A4 A(1,2,5) 122.5723 -DE/DX = 0.0001 ! ! A5 A(1,2,8) 124.2105 -DE/DX = -0.0001 ! ! A6 A(5,2,8) 113.1917 -DE/DX = 0.0001 ! ! A7 A(4,3,6) 122.6759 -DE/DX = 0.0 ! ! A8 A(4,3,7) 123.803 -DE/DX = 0.0 ! ! A9 A(6,3,7) 113.5086 -DE/DX = 0.0 ! ! A10 A(1,4,3) 123.4442 -DE/DX = -0.0007 ! ! A11 A(1,4,22) 115.0316 -DE/DX = 0.0003 ! ! A12 A(3,4,22) 121.5165 -DE/DX = 0.0003 ! ! A13 A(3,7,9) 128.0008 -DE/DX = 0.0 ! ! A14 A(3,7,11) 110.4913 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.5049 -DE/DX = 0.0 ! ! A16 A(2,8,10) 128.661 -DE/DX = 0.0 ! ! A17 A(2,8,12) 109.015 -DE/DX = 0.0 ! ! A18 A(10,8,12) 122.289 -DE/DX = 0.0 ! ! A19 A(7,11,17) 116.5598 -DE/DX = 0.0 ! ! A20 A(8,12,13) 116.9576 -DE/DX = 0.0 ! ! A21 A(12,13,14) 108.0822 -DE/DX = 0.0 ! ! A22 A(12,13,15) 110.7569 -DE/DX = 0.0 ! ! A23 A(12,13,16) 102.8886 -DE/DX = 0.0 ! ! A24 A(14,13,15) 110.9178 -DE/DX = 0.0 ! ! A25 A(14,13,16) 111.8957 -DE/DX = 0.0 ! ! A26 A(15,13,16) 111.9652 -DE/DX = 0.0 ! ! A27 A(11,17,18) 102.7271 -DE/DX = 0.0 ! ! A28 A(11,17,19) 108.7698 -DE/DX = 0.0 ! ! A29 A(11,17,20) 110.2658 -DE/DX = 0.0 ! ! A30 A(18,17,19) 112.0683 -DE/DX = 0.0 ! ! A31 A(18,17,20) 111.994 -DE/DX = 0.0 ! ! A32 A(19,17,20) 110.7013 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 179.0816 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 1.0464 -DE/DX = 0.0 ! ! D3 D(21,1,2,5) 0.3958 -DE/DX = 0.0 ! ! D4 D(21,1,2,8) -177.6394 -DE/DX = -0.0001 ! ! D5 D(2,1,4,3) 51.5939 -DE/DX = -0.0002 ! ! D6 D(2,1,4,22) -129.4041 -DE/DX = -0.0001 ! ! D7 D(21,1,4,3) -129.6462 -DE/DX = -0.0001 ! ! D8 D(21,1,4,22) 49.3558 -DE/DX = 0.0 ! ! D9 D(1,2,8,10) 102.463 -DE/DX = 0.0 ! ! D10 D(1,2,8,12) -79.6784 -DE/DX = 0.0 ! ! D11 D(5,2,8,10) -75.7357 -DE/DX = 0.0 ! ! D12 D(5,2,8,12) 102.1229 -DE/DX = 0.0 ! ! D13 D(6,3,4,1) -1.0659 -DE/DX = 0.0 ! ! D14 D(6,3,4,22) 179.9948 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) -179.7 -DE/DX = 0.0 ! ! D16 D(7,3,4,22) 1.3608 -DE/DX = 0.0 ! ! D17 D(4,3,7,9) 159.6281 -DE/DX = 0.0 ! ! D18 D(4,3,7,11) -20.9931 -DE/DX = 0.0 ! ! D19 D(6,3,7,9) -19.1181 -DE/DX = 0.0 ! ! D20 D(6,3,7,11) 160.2607 -DE/DX = 0.0 ! ! D21 D(3,7,11,17) 179.1358 -DE/DX = 0.0 ! ! D22 D(9,7,11,17) -1.4383 -DE/DX = 0.0 ! ! D23 D(2,8,12,13) 179.5541 -DE/DX = 0.0 ! ! D24 D(10,8,12,13) -2.4238 -DE/DX = 0.0 ! ! D25 D(7,11,17,18) 167.4593 -DE/DX = 0.0 ! ! D26 D(7,11,17,19) -73.6223 -DE/DX = 0.0 ! ! D27 D(7,11,17,20) 47.9429 -DE/DX = 0.0 ! ! D28 D(8,12,13,14) -82.2659 -DE/DX = 0.0 ! ! D29 D(8,12,13,15) 39.4288 -DE/DX = 0.0 ! ! D30 D(8,12,13,16) 159.2351 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776629 2.184986 -0.064998 2 6 0 -2.009815 1.722828 0.160385 3 6 0 0.625608 0.202024 -0.534133 4 6 0 0.452329 1.387814 0.060162 5 1 0 -2.900830 2.352616 0.070623 6 1 0 -0.153387 -0.273517 -1.151188 7 6 0 1.853548 -0.607912 -0.408739 8 6 0 -2.315060 0.337084 0.593049 9 8 0 1.987205 -1.792806 -0.607893 10 8 0 -2.605530 -0.062028 1.693811 11 8 0 2.918715 0.184558 -0.024537 12 8 0 -2.267399 -0.497019 -0.504191 13 6 0 -2.532380 -1.908097 -0.271742 14 1 0 -1.607505 -2.373306 0.085356 15 1 0 -3.341040 -2.036522 0.455954 16 1 0 -2.814457 -2.270616 -1.265724 17 6 0 4.194456 -0.485757 0.157672 18 1 0 4.898660 0.349811 0.223787 19 1 0 4.157745 -1.066756 1.084180 20 1 0 4.407591 -1.135203 -0.698527 21 1 0 -0.611875 3.232898 -0.346850 22 1 0 1.243071 1.844987 0.672162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336090 0.000000 3 C 2.473559 3.121003 0.000000 4 C 1.470199 2.486852 1.337651 0.000000 5 H 2.135116 1.094805 4.174511 3.489215 0.000000 6 H 2.759071 3.025218 1.101694 2.143427 3.992222 7 C 3.851788 4.547728 1.476333 2.483185 5.621266 8 C 2.492898 1.483462 3.152191 3.007730 2.162967 9 O 4.874048 5.378300 2.416347 3.594230 6.444982 10 O 3.389301 2.427340 3.933664 3.757838 2.924456 11 O 4.202252 5.166322 2.349114 2.745553 6.211009 12 O 3.099748 2.331466 2.976415 3.356786 2.975243 13 C 4.458558 3.693701 3.807144 4.458887 4.290297 14 H 4.635837 4.116527 3.464518 4.288306 4.899719 15 H 4.966762 3.999029 4.661079 5.125658 4.427956 16 H 5.044489 4.316113 4.299212 5.080745 4.813269 17 C 5.647489 6.585654 3.699772 4.186083 7.642448 18 H 5.971613 7.043878 4.342264 4.568816 8.053988 19 H 6.020172 6.831835 4.087142 4.561100 7.908405 20 H 6.188792 7.077371 4.014797 4.752402 8.134463 21 H 1.097590 2.119395 3.279121 2.168530 2.487669 22 H 2.176739 3.295164 2.129727 1.099466 4.217991 6 7 8 9 10 6 H 0.000000 7 C 2.165835 0.000000 8 C 2.843946 4.390204 0.000000 9 O 2.680586 1.208925 4.948553 0.000000 10 O 3.761882 4.960049 1.206375 5.420946 0.000000 11 O 3.304086 1.382100 5.272294 2.262296 5.790580 12 O 2.222073 4.123544 1.379107 4.448761 2.266001 13 C 3.017431 4.576638 2.415767 4.533534 2.697540 14 H 2.837713 3.916585 2.846857 3.706685 2.987505 15 H 3.981486 5.456406 2.589485 5.438875 2.443745 16 H 3.329087 5.028845 3.241070 4.870011 3.698697 17 C 4.545536 2.411554 6.575744 2.677018 6.984202 18 H 5.272786 3.254232 7.223176 3.709322 7.657901 19 H 4.920564 2.783642 6.641474 2.846314 6.864621 20 H 4.663681 2.623956 7.002131 2.509766 7.487246 21 H 3.626585 4.564424 3.488551 5.664015 4.358382 22 H 3.124542 2.749135 3.865272 3.927571 4.414998 11 12 13 14 15 11 O 0.000000 12 O 5.252656 0.000000 13 C 5.844207 1.454438 0.000000 14 H 5.200136 2.074482 1.095140 0.000000 15 H 6.659475 2.108234 1.095429 1.804414 0.000000 16 H 6.359064 2.006203 1.094984 1.814579 1.815562 17 C 1.452596 6.495672 6.888959 6.101706 7.699191 18 H 2.002287 7.252549 7.782291 7.054410 8.581442 19 H 2.080921 6.643041 6.877801 5.995233 7.587285 20 H 2.100662 6.708244 6.995906 6.191022 7.885841 21 H 4.675610 4.083846 5.488517 5.710307 5.988291 22 H 2.459715 4.380891 5.406536 5.124853 6.010569 16 17 18 19 20 16 H 0.000000 17 C 7.371339 0.000000 18 H 8.281151 1.094737 0.000000 19 H 7.455396 1.094223 1.815459 0.000000 20 H 7.332725 1.095574 1.815786 1.801430 0.000000 21 H 5.998697 6.097848 6.245303 6.579068 6.663259 22 H 6.095665 3.795753 3.974911 4.140450 4.557906 21 22 21 H 0.000000 22 H 2.530910 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966649 -2.086722 -0.433425 2 6 0 2.167980 -1.536023 -0.236777 3 6 0 -0.641922 -0.210236 -0.532404 4 6 0 -0.313998 -1.438289 -0.115675 5 1 0 3.101195 -2.057422 -0.473102 6 1 0 0.036980 0.414660 -1.134339 7 6 0 -1.922683 0.450866 -0.212791 8 6 0 2.382954 -0.192462 0.354230 9 8 0 -2.178153 1.632132 -0.241875 10 8 0 2.727545 0.091544 1.474915 11 8 0 -2.876680 -0.485997 0.137036 12 8 0 2.169143 0.764466 -0.615569 13 6 0 2.325140 2.154275 -0.216217 14 1 0 1.395426 2.476131 0.264795 15 1 0 3.177063 2.269869 0.462628 16 1 0 2.489471 2.665616 -1.170426 17 6 0 -4.187619 0.025367 0.497566 18 1 0 -4.806118 -0.877901 0.501497 19 1 0 -4.125745 0.485568 1.488379 20 1 0 -4.528950 0.753125 -0.246841 21 1 0 0.873452 -3.101864 -0.840248 22 1 0 -1.006627 -2.045591 0.484553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5821471 0.4974602 0.4163140 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18810 -1.18289 -1.12571 -1.12216 -1.08318 Alpha occ. eigenvalues -- -1.02452 -0.96142 -0.92937 -0.87294 -0.81430 Alpha occ. eigenvalues -- -0.75693 -0.71818 -0.66635 -0.65142 -0.62451 Alpha occ. eigenvalues -- -0.62232 -0.61399 -0.60216 -0.58942 -0.55155 Alpha occ. eigenvalues -- -0.54101 -0.53147 -0.52081 -0.51577 -0.49430 Alpha occ. eigenvalues -- -0.48330 -0.47643 -0.44301 -0.42043 -0.41984 Alpha occ. eigenvalues -- -0.41119 -0.40773 -0.39648 Alpha virt. eigenvalues -- -0.03339 0.00302 0.02054 0.04163 0.04350 Alpha virt. eigenvalues -- 0.05062 0.09905 0.10695 0.12314 0.12551 Alpha virt. eigenvalues -- 0.13821 0.15661 0.15981 0.17067 0.17528 Alpha virt. eigenvalues -- 0.18228 0.18635 0.18936 0.19082 0.19119 Alpha virt. eigenvalues -- 0.19232 0.19257 0.20552 0.20613 0.20851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18810 -1.18289 -1.12571 -1.12216 -1.08318 1 1 C 1S 0.03036 -0.01070 0.08206 0.03981 0.46707 2 1PX 0.01529 0.00008 0.00508 -0.01305 0.00827 3 1PY 0.02283 -0.00025 0.03098 0.01022 0.10387 4 1PZ 0.01378 -0.00084 0.00031 0.00458 0.03545 5 2 C 1S 0.10889 -0.00648 0.08551 0.01768 0.37669 6 1PX 0.01424 0.00246 -0.02989 -0.01159 -0.13847 7 1PY 0.07824 0.00098 0.03693 -0.00583 -0.01679 8 1PZ 0.05260 -0.00046 -0.02619 0.00270 -0.00412 9 3 C 1S 0.01625 0.10095 0.07229 0.07563 0.34399 10 1PX 0.00731 -0.07680 0.01289 -0.03361 0.03814 11 1PY -0.00312 0.06174 -0.02029 -0.05525 -0.11365 12 1PZ 0.00257 0.01617 0.00645 0.02537 0.04121 13 4 C 1S 0.02011 0.00857 0.08169 0.09212 0.44896 14 1PX 0.01118 -0.01654 0.01481 -0.01828 0.07746 15 1PY 0.00564 0.02050 0.01651 0.02212 0.05122 16 1PZ -0.00019 0.00037 -0.01097 -0.00550 -0.04773 17 5 H 1S 0.03656 -0.00206 0.02227 0.00473 0.11949 18 6 H 1S 0.01179 0.03958 0.04059 0.00257 0.12388 19 7 C 1S 0.00563 0.49846 0.02066 0.08608 0.10171 20 1PX 0.00255 -0.11634 0.00256 -0.13915 0.10988 21 1PY -0.00010 0.25200 -0.04923 -0.32708 -0.04220 22 1PZ -0.00020 0.01099 0.00460 0.06993 -0.02220 23 8 C 1S 0.50001 -0.00416 0.09949 -0.00564 0.10661 24 1PX 0.07772 -0.00115 -0.09060 0.00564 -0.05093 25 1PY 0.11982 0.00198 0.13374 -0.02679 -0.15183 26 1PZ 0.23892 -0.00316 -0.32442 0.03412 -0.04915 27 9 O 1S 0.00303 0.65047 -0.05156 -0.34385 -0.01043 28 1PX 0.00119 0.05625 -0.00382 -0.07006 0.03213 29 1PY -0.00219 -0.33376 0.00897 0.06291 -0.01830 30 1PZ 0.00000 0.01225 0.00067 0.01507 -0.00598 31 10 O 1S 0.65587 -0.00607 -0.34053 0.03429 -0.06090 32 1PX -0.09638 0.00078 0.01829 -0.00295 -0.01181 33 1PY -0.06530 0.00136 0.07048 -0.01073 -0.04011 34 1PZ -0.31920 0.00266 0.05222 -0.00512 -0.00162 35 11 O 1S 0.00083 0.25487 0.07325 0.74771 -0.12525 36 1PX 0.00140 0.03046 0.00906 -0.01002 0.09038 37 1PY 0.00069 0.15868 0.01426 0.16193 -0.02891 38 1PZ -0.00031 -0.02074 -0.00291 -0.00577 -0.02142 39 12 O 1S 0.23925 0.00507 0.74766 -0.09941 -0.16417 40 1PX 0.03914 -0.00150 0.03670 -0.00611 -0.02874 41 1PY -0.02958 0.00156 0.01117 -0.00830 -0.10968 42 1PZ 0.15135 -0.00010 0.15886 -0.02095 -0.02906 43 13 C 1S 0.09454 0.00297 0.23269 -0.03604 -0.13048 44 1PX 0.00255 -0.00104 -0.01515 0.00215 0.00060 45 1PY -0.07195 -0.00105 -0.16475 0.02303 0.05342 46 1PZ 0.01637 -0.00044 -0.02928 0.00418 0.01336 47 14 H 1S 0.03791 0.00233 0.08375 -0.01349 -0.04596 48 15 H 1S 0.05218 0.00077 0.08327 -0.01318 -0.05173 49 16 H 1S 0.02272 0.00125 0.07979 -0.01265 -0.05050 50 17 C 1S -0.00024 0.10322 0.01641 0.24007 -0.10761 51 1PX 0.00011 0.07400 0.01366 0.15779 -0.03877 52 1PY 0.00017 0.01110 -0.00380 -0.04349 0.01500 53 1PZ -0.00002 -0.02385 -0.00368 -0.04407 0.01148 54 18 H 1S -0.00016 0.02501 0.00542 0.08311 -0.04239 55 19 H 1S -0.00003 0.04408 0.00575 0.08661 -0.04041 56 20 H 1S -0.00002 0.05318 0.00549 0.08627 -0.04089 57 21 H 1S 0.00379 -0.00392 0.02415 0.01377 0.15990 58 22 H 1S 0.00502 0.00613 0.02605 0.04301 0.15320 6 7 8 9 10 O O O O O Eigenvalues -- -1.02452 -0.96142 -0.92937 -0.87294 -0.81430 1 1 C 1S -0.22179 0.26344 -0.15919 -0.22661 -0.22089 2 1PX -0.17702 -0.07756 -0.16601 0.20342 -0.17759 3 1PY -0.01696 -0.01455 0.03341 0.05738 0.11602 4 1PZ -0.01310 0.00683 0.00038 0.00197 0.05125 5 2 C 1S -0.39346 -0.05606 -0.23644 0.26445 -0.05459 6 1PX 0.04149 -0.11612 0.03709 0.12996 0.11466 7 1PY -0.01239 -0.14786 0.09827 0.09191 0.25810 8 1PZ -0.00206 -0.03176 0.01621 0.03948 0.10046 9 3 C 1S 0.41412 -0.03660 0.21535 0.24920 -0.03721 10 1PX -0.08053 0.10373 0.07771 -0.08676 0.15154 11 1PY -0.04473 -0.08729 -0.08229 0.14718 -0.20217 12 1PZ 0.05006 -0.00608 0.01071 -0.01187 0.03294 13 4 C 1S 0.23684 0.20679 0.21726 -0.22277 0.24620 14 1PX -0.13386 0.08644 -0.05134 -0.09137 -0.04518 15 1PY 0.14449 -0.06996 0.09196 0.18229 0.03273 16 1PZ -0.02295 -0.01722 -0.02299 -0.01178 0.01960 17 5 H 1S -0.15404 -0.03287 -0.11514 0.14730 -0.05130 18 6 H 1S 0.12963 -0.00530 0.09074 0.12769 -0.03671 19 7 C 1S 0.23242 -0.16738 -0.09356 0.16736 -0.24719 20 1PX 0.15065 -0.01847 0.10674 0.17643 -0.08897 21 1PY -0.16339 0.11809 0.07779 -0.06292 0.08265 22 1PZ -0.02560 -0.00101 -0.03160 -0.05125 0.03508 23 8 C 1S -0.18753 -0.23698 0.04894 0.15962 0.27007 24 1PX 0.03780 0.02361 -0.01408 -0.00119 -0.02045 25 1PY 0.13067 0.02500 0.09563 -0.18422 -0.08260 26 1PZ 0.12385 0.16087 -0.04775 -0.05071 -0.08851 27 9 O 1S -0.13477 0.10099 0.02866 -0.17222 0.23393 28 1PX 0.04711 -0.01749 0.01558 0.06338 -0.04942 29 1PY -0.03180 0.03848 0.03325 -0.05185 0.12571 30 1PZ -0.00937 0.00287 -0.00614 -0.01704 0.01224 31 10 O 1S 0.12098 0.12316 0.00035 -0.14872 -0.24310 32 1PX 0.00717 0.00964 -0.00799 -0.00582 -0.03596 33 1PY 0.03957 0.02619 0.01792 -0.06396 -0.04505 34 1PZ 0.02257 0.05704 -0.02002 -0.04849 -0.13472 35 11 O 1S -0.06155 -0.06213 -0.17359 -0.17561 0.17509 36 1PX 0.22391 -0.21997 -0.25241 -0.02997 -0.09249 37 1PY -0.00907 -0.02278 -0.03155 0.02775 -0.09863 38 1PZ -0.06227 0.06893 0.08149 0.00417 0.04369 39 12 O 1S 0.01972 -0.07554 0.10518 -0.20115 -0.24265 40 1PX -0.00539 -0.00706 -0.01039 0.00208 0.03101 41 1PY 0.16591 0.33597 -0.19411 0.03368 -0.12404 42 1PZ -0.01583 -0.04967 0.02816 0.01370 0.11998 43 13 C 1S 0.16341 0.43808 -0.33316 0.28363 0.20811 44 1PX -0.00745 -0.00794 -0.00199 0.00549 0.02727 45 1PY -0.02292 0.00562 -0.03532 0.10145 0.14047 46 1PZ -0.01485 -0.02880 0.01273 0.02115 0.07819 47 14 H 1S 0.06944 0.19174 -0.14942 0.14938 0.12535 48 15 H 1S 0.06441 0.18302 -0.14684 0.14208 0.14085 49 16 H 1S 0.07227 0.20836 -0.16404 0.14684 0.09936 50 17 C 1S -0.23794 0.30037 0.45609 0.25923 -0.15052 51 1PX -0.03733 -0.00831 -0.05786 -0.08519 0.09491 52 1PY 0.02538 -0.01917 -0.01152 0.02716 -0.06850 53 1PZ 0.01071 0.00393 0.01917 0.02386 -0.02223 54 18 H 1S -0.10420 0.14440 0.22751 0.13321 -0.06970 55 19 H 1S -0.09565 0.13117 0.20946 0.13328 -0.09416 56 20 H 1S -0.09494 0.12709 0.20200 0.13109 -0.10113 57 21 H 1S -0.08146 0.12568 -0.07964 -0.13911 -0.16116 58 22 H 1S 0.10185 0.07755 0.07737 -0.12655 0.12247 11 12 13 14 15 O O O O O Eigenvalues -- -0.75693 -0.71818 -0.66635 -0.65142 -0.62451 1 1 C 1S -0.09037 0.22034 -0.00168 -0.05192 -0.03171 2 1PX 0.17358 -0.03121 -0.03744 0.21805 0.19327 3 1PY 0.07350 -0.07360 0.28962 0.04964 0.12853 4 1PZ -0.02130 -0.07809 0.08119 -0.09134 0.11874 5 2 C 1S 0.13719 -0.21996 -0.05050 0.07698 0.04270 6 1PX 0.02512 -0.24393 -0.25527 -0.00392 -0.23710 7 1PY -0.07657 -0.01429 0.20036 -0.18631 -0.02569 8 1PZ -0.03929 -0.05710 0.09959 -0.19093 0.03372 9 3 C 1S 0.27554 0.12072 -0.00040 0.07865 -0.08079 10 1PX 0.17340 0.04808 0.24391 0.12938 -0.13291 11 1PY 0.05052 0.24141 -0.01391 -0.23169 0.01324 12 1PZ -0.08806 -0.13796 -0.08724 0.02366 0.21757 13 4 C 1S -0.11038 -0.20471 -0.04686 -0.02047 -0.00071 14 1PX -0.00136 0.19744 0.25568 -0.08249 -0.09888 15 1PY 0.24310 -0.00910 0.12631 0.27962 0.00541 16 1PZ -0.08936 -0.11352 -0.11225 -0.09994 0.19336 17 5 H 1S 0.10136 -0.21605 -0.23143 0.11683 -0.10725 18 6 H 1S 0.23119 0.19017 0.12650 -0.00840 -0.14159 19 7 C 1S -0.22102 0.02655 -0.01299 -0.11787 0.02481 20 1PX 0.15558 0.13487 -0.24432 -0.20157 0.18854 21 1PY 0.08341 0.04059 0.00716 -0.10050 -0.01652 22 1PZ -0.06563 -0.08629 0.04370 0.08537 0.23113 23 8 C 1S -0.14507 0.08612 0.01594 -0.12231 -0.03258 24 1PX -0.00227 -0.09700 -0.21468 0.01951 -0.26221 25 1PY -0.08421 0.27585 -0.14594 0.24782 0.05396 26 1PZ 0.04815 -0.03497 0.07197 -0.12193 0.04204 27 9 O 1S 0.20100 -0.06426 -0.07440 0.18473 0.06181 28 1PX 0.07258 0.10314 -0.16028 -0.21748 0.15440 29 1PY 0.17885 -0.02210 -0.08452 0.16846 0.08611 30 1PZ -0.04379 -0.05530 0.03245 0.06219 0.20400 31 10 O 1S 0.15207 -0.10156 0.02880 0.17158 0.05553 32 1PX 0.02706 -0.08892 -0.15736 0.08800 -0.21420 33 1PY -0.03032 0.15639 -0.10309 0.25808 0.07105 34 1PZ 0.12235 -0.11011 0.08949 0.12782 0.12661 35 11 O 1S 0.26395 0.08917 -0.10974 -0.06340 0.06006 36 1PX -0.26250 -0.13956 0.07522 0.18957 0.14020 37 1PY -0.22825 -0.06965 0.26018 0.13062 -0.15039 38 1PZ 0.08365 0.01307 -0.07353 -0.05313 0.29803 39 12 O 1S 0.14065 -0.19769 0.06368 -0.07800 -0.01207 40 1PX -0.07526 -0.02979 -0.23931 0.06847 -0.23456 41 1PY 0.13080 -0.23460 0.06936 -0.20567 -0.01214 42 1PZ -0.15583 0.26831 -0.10912 0.16362 0.11928 43 13 C 1S -0.07087 0.05460 0.00282 0.02486 0.00299 44 1PX -0.04627 0.01041 -0.13942 0.07730 -0.16386 45 1PY -0.07514 0.11548 0.00723 0.08284 0.00376 46 1PZ -0.09129 0.18723 -0.08334 0.18518 0.09749 47 14 H 1S -0.04374 0.09306 0.05443 0.03734 0.11800 48 15 H 1S -0.09016 0.10901 -0.09903 0.13295 -0.04270 49 16 H 1S -0.01212 -0.03572 0.03695 -0.05718 -0.06886 50 17 C 1S -0.12968 -0.04053 -0.01286 0.02424 0.02586 51 1PX 0.14885 0.06879 0.02221 -0.06995 -0.02731 52 1PY -0.18103 -0.08940 0.17375 0.17759 -0.07902 53 1PZ -0.03709 -0.02805 -0.03657 0.01549 0.25996 54 18 H 1S -0.02632 -0.00032 -0.10546 -0.05507 0.06861 55 19 H 1S -0.12099 -0.05597 0.01809 0.06684 0.14483 56 20 H 1S -0.14307 -0.05821 0.07666 0.09690 -0.12990 57 21 H 1S -0.08733 0.16274 -0.19018 -0.04813 -0.13521 58 22 H 1S -0.15239 -0.20138 -0.20970 -0.10948 0.11166 16 17 18 19 20 O O O O O Eigenvalues -- -0.62232 -0.61399 -0.60216 -0.58942 -0.55155 1 1 C 1S -0.03674 0.00566 0.09996 0.03327 -0.02327 2 1PX -0.08407 -0.00718 -0.15176 0.13695 -0.24344 3 1PY 0.11063 -0.02795 -0.11725 0.33432 0.20529 4 1PZ 0.02616 -0.03600 -0.08675 0.14088 0.11901 5 2 C 1S 0.03836 -0.00973 -0.10592 0.00643 0.07920 6 1PX 0.04169 0.08150 0.00374 -0.34923 0.18109 7 1PY 0.10741 -0.08714 0.16212 0.04229 0.05889 8 1PZ -0.04498 -0.02954 0.03018 0.03278 0.03719 9 3 C 1S -0.06693 0.05334 0.05196 -0.04189 -0.03290 10 1PX 0.02034 0.16300 0.00813 -0.08082 0.09608 11 1PY 0.04825 -0.04020 0.11387 -0.04595 0.20199 12 1PZ 0.01983 0.04743 -0.06421 0.10399 -0.16217 13 4 C 1S 0.06995 0.00405 -0.10809 -0.00649 0.04058 14 1PX 0.05355 0.06495 0.12376 0.10774 0.25506 15 1PY -0.08791 0.13093 -0.03728 0.09021 -0.20789 16 1PZ 0.05023 -0.05512 -0.09985 0.02410 -0.01523 17 5 H 1S 0.01750 0.07180 -0.10688 -0.21485 0.12959 18 6 H 1S -0.01061 0.03993 0.09100 -0.13305 0.14987 19 7 C 1S 0.07602 0.00735 -0.04417 0.04269 0.00447 20 1PX 0.03081 -0.01516 0.07604 0.05671 -0.01494 21 1PY 0.14970 0.14104 -0.14262 -0.00967 -0.01882 22 1PZ 0.03948 0.28948 0.14849 -0.03830 -0.05335 23 8 C 1S -0.09385 0.01880 0.05434 -0.01782 -0.05917 24 1PX 0.01783 0.14958 0.11113 0.11208 0.09367 25 1PY -0.04408 0.05553 -0.13214 0.02415 -0.05597 26 1PZ -0.24013 0.06961 -0.07288 -0.00886 -0.08267 27 9 O 1S -0.23281 -0.16830 0.21757 -0.00173 0.00962 28 1PX 0.10765 0.03956 0.00714 0.06334 0.02531 29 1PY -0.25744 -0.17345 0.28781 -0.01763 0.01506 30 1PZ 0.04779 0.28411 0.13050 -0.04170 -0.08652 31 10 O 1S 0.35346 -0.16089 0.04145 -0.02291 0.09039 32 1PX 0.19622 0.05745 0.13627 0.10359 0.21576 33 1PY 0.09586 -0.00785 -0.12936 0.04255 0.06500 34 1PZ 0.36230 -0.21506 0.00890 -0.05778 0.13735 35 11 O 1S -0.03714 -0.08896 0.07349 0.03673 0.07308 36 1PX -0.19216 -0.10176 0.32634 0.01420 0.18462 37 1PY 0.07137 0.23673 -0.08671 -0.11740 -0.09288 38 1PZ 0.12254 0.39285 0.16834 -0.07113 0.00885 39 12 O 1S 0.07861 -0.05741 0.08484 -0.03899 -0.08079 40 1PX 0.03810 0.16485 0.10333 0.38929 0.02421 41 1PY -0.35458 0.17046 -0.15425 0.09256 0.19823 42 1PZ -0.16489 0.06865 -0.25735 -0.02012 0.21941 43 13 C 1S 0.07454 -0.04063 0.03414 -0.01642 -0.01568 44 1PX 0.08932 0.09854 0.11505 0.40358 -0.05790 45 1PY 0.27526 -0.15721 0.17493 -0.11438 -0.26577 46 1PZ 0.03037 -0.01909 -0.16988 -0.08119 0.30642 47 14 H 1S 0.05431 -0.11158 -0.05722 -0.28516 0.06379 48 15 H 1S 0.11953 0.00956 0.02085 0.15815 0.07273 49 16 H 1S 0.11683 -0.05055 0.18494 0.04185 -0.29419 50 17 C 1S -0.04273 -0.05077 0.04578 0.01168 0.01346 51 1PX 0.16693 0.29454 -0.12794 -0.10019 -0.11385 52 1PY -0.07284 0.06494 0.08577 -0.10538 0.01319 53 1PZ 0.00773 0.21812 0.27867 -0.04401 0.18252 54 18 H 1S -0.04617 -0.17383 0.02771 0.10451 0.04690 55 19 H 1S -0.03355 0.12863 0.21265 -0.05321 0.12404 56 20 H 1S -0.09374 -0.15838 -0.03531 0.00007 -0.04662 57 21 H 1S -0.08743 0.02849 0.15700 -0.24362 -0.16740 58 22 H 1S 0.05804 -0.09570 -0.11838 -0.07708 -0.00901 21 22 23 24 25 O O O O O Eigenvalues -- -0.54101 -0.53147 -0.52081 -0.51577 -0.49430 1 1 C 1S -0.02081 0.02570 0.02068 0.07103 -0.02558 2 1PX 0.07248 -0.06273 0.11263 0.03015 0.22670 3 1PY -0.00516 -0.01437 0.19485 -0.12588 -0.13567 4 1PZ 0.14189 0.04679 0.08486 -0.12538 0.11717 5 2 C 1S 0.02585 -0.01254 -0.01003 -0.04910 -0.03818 6 1PX -0.08797 0.02459 -0.16414 -0.14014 -0.17855 7 1PY -0.01446 0.03496 -0.09916 0.21932 -0.08906 8 1PZ 0.08967 0.04514 -0.07327 0.07966 0.12718 9 3 C 1S 0.06272 0.02143 -0.02438 0.01249 0.06725 10 1PX -0.08970 0.03141 -0.03597 -0.23460 0.20317 11 1PY 0.25235 0.13689 0.04391 -0.22919 0.13369 12 1PZ -0.05577 0.13096 0.02732 0.13070 -0.11191 13 4 C 1S 0.00085 -0.02245 0.02402 -0.05814 -0.02241 14 1PX -0.10825 0.10163 0.01717 -0.07030 -0.21677 15 1PY -0.20193 -0.00941 -0.03077 0.18216 -0.04871 16 1PZ 0.21433 0.08830 0.08504 -0.15323 0.21380 17 5 H 1S -0.04900 -0.00990 -0.06090 -0.20768 -0.12922 18 6 H 1S 0.11125 0.02579 -0.01219 -0.23997 0.23343 19 7 C 1S -0.05101 -0.00314 -0.00048 0.03578 -0.04147 20 1PX 0.12425 0.15720 0.03134 0.07019 -0.18350 21 1PY -0.09672 -0.01660 -0.01457 -0.05965 0.02016 22 1PZ -0.11346 0.33245 -0.06577 -0.08678 0.05064 23 8 C 1S -0.00702 -0.00449 -0.01307 0.03221 -0.03688 24 1PX -0.06567 0.07714 0.33080 0.08217 0.09658 25 1PY -0.00975 -0.04675 0.13233 -0.23292 -0.08350 26 1PZ 0.00304 -0.03719 -0.03496 -0.07888 0.08210 27 9 O 1S 0.13234 0.05220 0.01556 0.04931 -0.02655 28 1PX -0.01134 0.16352 0.02066 0.00309 -0.25929 29 1PY 0.29047 0.16234 0.03958 0.07973 -0.09420 30 1PZ -0.15116 0.50315 -0.10589 -0.12641 0.08038 31 10 O 1S 0.01978 0.02257 -0.07253 0.07351 -0.06350 32 1PX -0.07431 0.14673 0.46750 0.24126 0.13700 33 1PY 0.02032 -0.03493 0.06795 -0.25010 -0.21094 34 1PZ 0.06710 0.01847 -0.33284 0.15071 -0.12223 35 11 O 1S -0.03919 0.00156 0.00648 -0.06174 -0.04435 36 1PX -0.14851 -0.02683 -0.01996 -0.14628 0.04470 37 1PY 0.20617 0.04312 0.00926 0.08890 0.04246 38 1PZ 0.04725 -0.06427 0.00088 0.02741 0.00322 39 12 O 1S -0.00550 -0.00218 0.00206 0.02656 0.12796 40 1PX 0.05997 0.00833 -0.02279 0.03675 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0.84677 57 21 H 1S 0.00000 0.83422 58 22 H 1S 0.00000 0.00000 0.82753 Gross orbital populations: 1 1 1 C 1S 1.10982 2 1PX 0.95943 3 1PY 1.05434 4 1PZ 0.94918 5 2 C 1S 1.12266 6 1PX 1.07254 7 1PY 1.02029 8 1PZ 1.06583 9 3 C 1S 1.12857 10 1PX 1.04141 11 1PY 1.03954 12 1PZ 1.09979 13 4 C 1S 1.11412 14 1PX 0.99295 15 1PY 0.97936 16 1PZ 0.95512 17 5 H 1S 0.80637 18 6 H 1S 0.78493 19 7 C 1S 1.08763 20 1PX 0.81279 21 1PY 0.78581 22 1PZ 0.67919 23 8 C 1S 1.08822 24 1PX 0.67577 25 1PY 0.82681 26 1PZ 0.77483 27 9 O 1S 1.85205 28 1PX 1.79006 29 1PY 1.31199 30 1PZ 1.55060 31 10 O 1S 1.85158 32 1PX 1.49953 33 1PY 1.80253 34 1PZ 1.33726 35 11 O 1S 1.84996 36 1PX 1.30877 37 1PY 1.49986 38 1PZ 1.78318 39 12 O 1S 1.85062 40 1PX 1.80780 41 1PY 1.26403 42 1PZ 1.51338 43 13 C 1S 1.10636 44 1PX 1.15898 45 1PY 0.77990 46 1PZ 1.13882 47 14 H 1S 0.84744 48 15 H 1S 0.84423 49 16 H 1S 0.84187 50 17 C 1S 1.10442 51 1PX 0.82033 52 1PY 1.12007 53 1PZ 1.13044 54 18 H 1S 0.84449 55 19 H 1S 0.85363 56 20 H 1S 0.84677 57 21 H 1S 0.83422 58 22 H 1S 0.82753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.072777 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281313 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.309301 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.041550 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.806375 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.784926 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.365414 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.365637 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.504703 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.490897 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.441771 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.435820 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.184061 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847442 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844232 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841874 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.175269 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844485 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.853632 0.000000 0.000000 0.000000 20 H 0.000000 0.846771 0.000000 0.000000 21 H 0.000000 0.000000 0.834223 0.000000 22 H 0.000000 0.000000 0.000000 0.827526 Mulliken charges: 1 1 C -0.072777 2 C -0.281313 3 C -0.309301 4 C -0.041550 5 H 0.193625 6 H 0.215074 7 C 0.634586 8 C 0.634363 9 O -0.504703 10 O -0.490897 11 O -0.441771 12 O -0.435820 13 C -0.184061 14 H 0.152558 15 H 0.155768 16 H 0.158126 17 C -0.175269 18 H 0.155515 19 H 0.146368 20 H 0.153229 21 H 0.165777 22 H 0.172474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093000 2 C -0.087688 3 C -0.094228 4 C 0.130924 7 C 0.634586 8 C 0.634363 9 O -0.504703 10 O -0.490897 11 O -0.441771 12 O -0.435820 13 C 0.282391 17 C 0.279843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6794 Y= -2.3046 Z= -1.3196 Tot= 2.7412 N-N= 4.105302636874D+02 E-N=-7.366748393616D+02 KE=-3.930792044566D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188104 -0.971264 2 O -1.182891 -0.970574 3 O -1.125714 -0.922353 4 O -1.122163 -0.915732 5 O -1.083183 -1.052646 6 O -1.024522 -0.975056 7 O -0.961423 -0.902600 8 O -0.929372 -0.894901 9 O -0.872939 -0.840342 10 O -0.814299 -0.739598 11 O -0.756927 -0.672017 12 O -0.718175 -0.648648 13 O -0.666354 -0.590871 14 O -0.651417 -0.536786 15 O -0.624510 -0.532502 16 O -0.622324 -0.478117 17 O -0.613991 -0.495997 18 O -0.602164 -0.501540 19 O -0.589423 -0.537559 20 O -0.551552 -0.485747 21 O -0.541015 -0.490433 22 O -0.531474 -0.460554 23 O -0.520810 -0.442586 24 O -0.515769 -0.470849 25 O -0.494303 -0.450741 26 O -0.483296 -0.392352 27 O -0.476428 -0.395034 28 O -0.443008 -0.418665 29 O -0.420432 -0.283614 30 O -0.419843 -0.278380 31 O -0.411193 -0.256629 32 O -0.407730 -0.270535 33 O -0.396480 -0.378738 34 V -0.033392 -0.292878 35 V 0.003022 -0.256753 36 V 0.020535 -0.205904 37 V 0.041634 -0.197233 38 V 0.043501 -0.202988 39 V 0.050622 -0.210285 40 V 0.099050 -0.194344 41 V 0.106945 -0.171998 42 V 0.123135 -0.114902 43 V 0.125507 -0.110005 44 V 0.138210 -0.168973 45 V 0.156609 -0.138372 46 V 0.159806 -0.107420 47 V 0.170673 -0.155747 48 V 0.175278 -0.182781 49 V 0.182277 -0.252269 50 V 0.186345 -0.214974 51 V 0.189357 -0.241997 52 V 0.190820 -0.246182 53 V 0.191192 -0.242473 54 V 0.192316 -0.226085 55 V 0.192566 -0.232818 56 V 0.205520 -0.260935 57 V 0.206127 -0.267944 58 V 0.208512 -0.265683 Total kinetic energy from orbitals=-3.930792044566D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H10O4|JJR115|27-Feb-201 8|0||# opt=modredundant freq pm6 geom=connectivity gfprint integral=gr id=ultrafine pop=full||opt of product real jjr115 extension||0,1|C,-0. 7766287921,2.1849859435,-0.064998351|C,-2.00981507,1.7228281624,0.1603 853543|C,0.6256081164,0.2020239869,-0.5341333088|C,0.4523286945,1.3878 140336,0.0601622389|H,-2.9008296217,2.3526160286,0.0706232737|H,-0.153 3866156,-0.2735167842,-1.1511882999|C,1.8535484821,-0.6079121166,-0.40 87390131|C,-2.3150598231,0.3370838626,0.5930488262|O,1.9872049955,-1.7 928061463,-0.6078931402|O,-2.6055303224,-0.0620277048,1.6938105748|O,2 .9187153998,0.18455798,-0.0245365718|O,-2.2673988362,-0.4970194106,-0. 5041909013|C,-2.5323795935,-1.908097423,-0.2717417135|H,-1.6075048241, -2.3733056794,0.0853560606|H,-3.3410402752,-2.0365218067,0.4559536487| H,-2.8144570273,-2.2706158155,-1.265724459|C,4.1944558015,-0.485757164 9,0.1576719637|H,4.8986598532,0.3498110461,0.2237871095|H,4.1577447166 ,-1.0667555137,1.0841797474|H,4.4075911971,-1.1352027197,-0.6985267005 |H,-0.6118746639,3.2328980207,-0.3468504999|H,1.2430714484,1.844987491 ,0.672161591||Version=EM64W-G09RevD.01|State=1-A|HF=-0.2243437|RMSD=7. 336e-009|RMSF=3.105e-004|Dipole=0.3187146,0.9402779,-0.421166|PG=C01 [ X(C8H10O4)]||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 14:29:11 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" ------------------------------------ opt of product real jjr115 extension ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7766287921,2.1849859435,-0.064998351 C,0,-2.00981507,1.7228281624,0.1603853543 C,0,0.6256081164,0.2020239869,-0.5341333088 C,0,0.4523286945,1.3878140336,0.0601622389 H,0,-2.9008296217,2.3526160286,0.0706232737 H,0,-0.1533866156,-0.2735167842,-1.1511882999 C,0,1.8535484821,-0.6079121166,-0.4087390131 C,0,-2.3150598231,0.3370838626,0.5930488262 O,0,1.9872049955,-1.7928061463,-0.6078931402 O,0,-2.6055303224,-0.0620277048,1.6938105748 O,0,2.9187153998,0.18455798,-0.0245365718 O,0,-2.2673988362,-0.4970194106,-0.5041909013 C,0,-2.5323795935,-1.908097423,-0.2717417135 H,0,-1.6075048241,-2.3733056794,0.0853560606 H,0,-3.3410402752,-2.0365218067,0.4559536487 H,0,-2.8144570273,-2.2706158155,-1.265724459 C,0,4.1944558015,-0.4857571649,0.1576719637 H,0,4.8986598532,0.3498110461,0.2237871095 H,0,4.1577447166,-1.0667555137,1.0841797474 H,0,4.4075911971,-1.1352027197,-0.6985267005 H,0,-0.6118746639,3.2328980207,-0.3468504999 H,0,1.2430714484,1.844987491,0.672161591 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3361 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4702 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0976 calculate D2E/DX2 analytically ! ! R4 R(2,3) 3.121 frozen, calculate D2E/DX2 analyt! ! R5 R(2,5) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4835 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3377 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.1017 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4763 calculate D2E/DX2 analytically ! ! R10 R(3,8) 3.1522 frozen, calculate D2E/DX2 analyt! ! R11 R(4,22) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.2089 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3821 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.2064 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.3791 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.4526 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4544 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.0951 calculate D2E/DX2 analytically ! ! R19 R(13,15) 1.0954 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.095 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0947 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0942 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0956 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 124.7234 frozen, calculate D2E/DX2 analyt! ! A2 A(2,1,21) 120.8045 calculate D2E/DX2 analytically ! ! A3 A(4,1,21) 114.4605 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.5723 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.2105 calculate D2E/DX2 analytically ! ! A6 A(5,2,8) 113.1917 calculate D2E/DX2 analytically ! ! A7 A(4,3,6) 122.6759 calculate D2E/DX2 analytically ! ! A8 A(4,3,7) 123.803 calculate D2E/DX2 analytically ! ! A9 A(6,3,7) 113.5086 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 123.4442 calculate D2E/DX2 analytically ! ! A11 A(1,4,22) 115.0316 calculate D2E/DX2 analytically ! ! A12 A(3,4,22) 121.5165 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 128.0008 calculate D2E/DX2 analytically ! ! A14 A(3,7,11) 110.4913 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 121.5049 calculate D2E/DX2 analytically ! ! A16 A(2,8,10) 128.661 calculate D2E/DX2 analytically ! ! A17 A(2,8,12) 109.015 calculate D2E/DX2 analytically ! ! A18 A(10,8,12) 122.289 calculate D2E/DX2 analytically ! ! A19 A(7,11,17) 116.5598 calculate D2E/DX2 analytically ! ! A20 A(8,12,13) 116.9576 calculate D2E/DX2 analytically ! ! A21 A(12,13,14) 108.0822 calculate D2E/DX2 analytically ! ! A22 A(12,13,15) 110.7569 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 102.8886 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 110.9178 calculate D2E/DX2 analytically ! ! A25 A(14,13,16) 111.8957 calculate D2E/DX2 analytically ! ! A26 A(15,13,16) 111.9652 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 102.7271 calculate D2E/DX2 analytically ! ! A28 A(11,17,19) 108.7698 calculate D2E/DX2 analytically ! ! A29 A(11,17,20) 110.2658 calculate D2E/DX2 analytically ! ! A30 A(18,17,19) 112.0683 calculate D2E/DX2 analytically ! ! A31 A(18,17,20) 111.994 calculate D2E/DX2 analytically ! ! A32 A(19,17,20) 110.7013 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 179.0816 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 1.0464 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,5) 0.3958 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,8) -177.6394 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 51.5939 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,22) -129.4041 calculate D2E/DX2 analytically ! ! D7 D(21,1,4,3) -129.6462 calculate D2E/DX2 analytically ! ! D8 D(21,1,4,22) 49.3558 calculate D2E/DX2 analytically ! ! D9 D(1,2,8,10) 102.463 calculate D2E/DX2 analytically ! ! D10 D(1,2,8,12) -79.6784 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,10) -75.7357 calculate D2E/DX2 analytically ! ! D12 D(5,2,8,12) 102.1229 calculate D2E/DX2 analytically ! ! D13 D(6,3,4,1) -1.0659 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,22) 179.9948 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,1) -179.7 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,22) 1.3608 calculate D2E/DX2 analytically ! ! D17 D(4,3,7,9) 159.6281 calculate D2E/DX2 analytically ! ! D18 D(4,3,7,11) -20.9931 calculate D2E/DX2 analytically ! ! D19 D(6,3,7,9) -19.1181 calculate D2E/DX2 analytically ! ! D20 D(6,3,7,11) 160.2607 calculate D2E/DX2 analytically ! ! D21 D(3,7,11,17) 179.1358 calculate D2E/DX2 analytically ! ! D22 D(9,7,11,17) -1.4383 calculate D2E/DX2 analytically ! ! D23 D(2,8,12,13) 179.5541 calculate D2E/DX2 analytically ! ! D24 D(10,8,12,13) -2.4238 calculate D2E/DX2 analytically ! ! D25 D(7,11,17,18) 167.4593 calculate D2E/DX2 analytically ! ! D26 D(7,11,17,19) -73.6223 calculate D2E/DX2 analytically ! ! D27 D(7,11,17,20) 47.9429 calculate D2E/DX2 analytically ! ! D28 D(8,12,13,14) -82.2659 calculate D2E/DX2 analytically ! ! D29 D(8,12,13,15) 39.4288 calculate D2E/DX2 analytically ! ! D30 D(8,12,13,16) 159.2351 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 -0.776629 2.184986 -0.064998 2 6 0 -2.009815 1.722828 0.160385 3 6 0 0.625608 0.202024 -0.534133 4 6 0 0.452329 1.387814 0.060162 5 1 0 -2.900830 2.352616 0.070623 6 1 0 -0.153387 -0.273517 -1.151188 7 6 0 1.853548 -0.607912 -0.408739 8 6 0 -2.315060 0.337084 0.593049 9 8 0 1.987205 -1.792806 -0.607893 10 8 0 -2.605530 -0.062028 1.693811 11 8 0 2.918715 0.184558 -0.024537 12 8 0 -2.267399 -0.497019 -0.504191 13 6 0 -2.532380 -1.908097 -0.271742 14 1 0 -1.607505 -2.373306 0.085356 15 1 0 -3.341040 -2.036522 0.455954 16 1 0 -2.814457 -2.270616 -1.265724 17 6 0 4.194456 -0.485757 0.157672 18 1 0 4.898660 0.349811 0.223787 19 1 0 4.157745 -1.066756 1.084180 20 1 0 4.407591 -1.135203 -0.698527 21 1 0 -0.611875 3.232898 -0.346850 22 1 0 1.243071 1.844987 0.672162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336090 0.000000 3 C 2.473559 3.121003 0.000000 4 C 1.470199 2.486852 1.337651 0.000000 5 H 2.135116 1.094805 4.174511 3.489215 0.000000 6 H 2.759071 3.025218 1.101694 2.143427 3.992222 7 C 3.851788 4.547728 1.476333 2.483185 5.621266 8 C 2.492898 1.483462 3.152191 3.007730 2.162967 9 O 4.874048 5.378300 2.416347 3.594230 6.444982 10 O 3.389301 2.427340 3.933664 3.757838 2.924456 11 O 4.202252 5.166322 2.349114 2.745553 6.211009 12 O 3.099748 2.331466 2.976415 3.356786 2.975243 13 C 4.458558 3.693701 3.807144 4.458887 4.290297 14 H 4.635837 4.116527 3.464518 4.288306 4.899719 15 H 4.966762 3.999029 4.661079 5.125658 4.427956 16 H 5.044489 4.316113 4.299212 5.080745 4.813269 17 C 5.647489 6.585654 3.699772 4.186083 7.642448 18 H 5.971613 7.043878 4.342264 4.568816 8.053988 19 H 6.020172 6.831835 4.087142 4.561100 7.908405 20 H 6.188792 7.077371 4.014797 4.752402 8.134463 21 H 1.097590 2.119395 3.279121 2.168530 2.487669 22 H 2.176739 3.295164 2.129727 1.099466 4.217991 6 7 8 9 10 6 H 0.000000 7 C 2.165835 0.000000 8 C 2.843946 4.390204 0.000000 9 O 2.680586 1.208925 4.948553 0.000000 10 O 3.761882 4.960049 1.206375 5.420946 0.000000 11 O 3.304086 1.382100 5.272294 2.262296 5.790580 12 O 2.222073 4.123544 1.379107 4.448761 2.266001 13 C 3.017431 4.576638 2.415767 4.533534 2.697540 14 H 2.837713 3.916585 2.846857 3.706685 2.987505 15 H 3.981486 5.456406 2.589485 5.438875 2.443745 16 H 3.329087 5.028845 3.241070 4.870011 3.698697 17 C 4.545536 2.411554 6.575744 2.677018 6.984202 18 H 5.272786 3.254232 7.223176 3.709322 7.657901 19 H 4.920564 2.783642 6.641474 2.846314 6.864621 20 H 4.663681 2.623956 7.002131 2.509766 7.487246 21 H 3.626585 4.564424 3.488551 5.664015 4.358382 22 H 3.124542 2.749135 3.865272 3.927571 4.414998 11 12 13 14 15 11 O 0.000000 12 O 5.252656 0.000000 13 C 5.844207 1.454438 0.000000 14 H 5.200136 2.074482 1.095140 0.000000 15 H 6.659475 2.108234 1.095429 1.804414 0.000000 16 H 6.359064 2.006203 1.094984 1.814579 1.815562 17 C 1.452596 6.495672 6.888959 6.101706 7.699191 18 H 2.002287 7.252549 7.782291 7.054410 8.581442 19 H 2.080921 6.643041 6.877801 5.995233 7.587285 20 H 2.100662 6.708244 6.995906 6.191022 7.885841 21 H 4.675610 4.083846 5.488517 5.710307 5.988291 22 H 2.459715 4.380891 5.406536 5.124853 6.010569 16 17 18 19 20 16 H 0.000000 17 C 7.371339 0.000000 18 H 8.281151 1.094737 0.000000 19 H 7.455396 1.094223 1.815459 0.000000 20 H 7.332725 1.095574 1.815786 1.801430 0.000000 21 H 5.998697 6.097848 6.245303 6.579068 6.663259 22 H 6.095665 3.795753 3.974911 4.140450 4.557906 21 22 21 H 0.000000 22 H 2.530910 0.000000 Stoichiometry C8H10O4 Framework group C1[X(C8H10O4)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966649 -2.086722 -0.433425 2 6 0 2.167980 -1.536023 -0.236777 3 6 0 -0.641922 -0.210236 -0.532404 4 6 0 -0.313998 -1.438289 -0.115675 5 1 0 3.101195 -2.057422 -0.473102 6 1 0 0.036980 0.414660 -1.134339 7 6 0 -1.922683 0.450866 -0.212791 8 6 0 2.382954 -0.192462 0.354230 9 8 0 -2.178153 1.632132 -0.241875 10 8 0 2.727545 0.091544 1.474915 11 8 0 -2.876680 -0.485997 0.137036 12 8 0 2.169143 0.764466 -0.615569 13 6 0 2.325140 2.154275 -0.216217 14 1 0 1.395426 2.476131 0.264795 15 1 0 3.177063 2.269869 0.462628 16 1 0 2.489471 2.665616 -1.170426 17 6 0 -4.187619 0.025367 0.497566 18 1 0 -4.806118 -0.877901 0.501497 19 1 0 -4.125745 0.485568 1.488379 20 1 0 -4.528950 0.753125 -0.246841 21 1 0 0.873452 -3.101864 -0.840248 22 1 0 -1.006627 -2.045591 0.484553 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5821471 0.4974602 0.4163140 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.826701348745 -3.943332660709 -0.819053913186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 4.096888663764 -2.902663642940 -0.447443800725 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.213057006315 -0.397289386806 -1.006097813588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.593369472961 -2.717972616971 -0.218593969590 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 5.860409950964 -3.887964203844 -0.894034003371 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 0.069881494667 0.783593458378 -2.143589941968 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -3.633344456880 0.852013475256 -0.402116731401 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 4.503129813088 -0.363700874387 0.669396962635 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O9 Shell 9 SP 6 bf 27 - 30 -4.116111811468 3.084283026424 -0.457077287714 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O10 Shell 10 SP 6 bf 31 - 34 5.154313399233 0.172993029188 2.787186287655 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O11 Shell 11 SP 6 bf 35 - 38 -5.436136791222 -0.918401382467 0.258960004103 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 39 - 42 4.099086166007 1.444630549506 -1.163256559103 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 43 - 46 4.393877610226 4.070990679102 -0.408590867830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 47 - 47 2.636973338347 4.679208993788 0.500390002447 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 48 - 48 6.003778705074 4.289430832917 0.874240707697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 49 - 49 4.704417637321 5.037284676629 -2.211784741989 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 50 - 53 -7.913452202924 0.047935914221 0.940264406546 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 54 - 54 -9.082247178242 -1.658991591928 0.947691824265 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 55 - 55 -7.796527372002 0.917590815744 2.812628863846 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 56 - 56 -8.558474895661 1.423200339204 -0.466462186149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H21 Shell 21 S 6 bf 57 - 57 1.650584901597 -5.861673515744 -1.587837675053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H22 Shell 22 S 6 bf 58 - 58 -1.902250062925 -3.865606906954 0.915671953589 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 58 symmetry adapted basis functions of A symmetry. 58 basis functions, 348 primitive gaussians, 58 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.5302636874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 58 RedAO= F EigKep= 0.00D+00 NBF= 58 NBsUse= 58 1.00D-04 EigRej= 0.00D+00 NBFU= 58 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\extension\extension pm6 optimisation of product jjr115 correct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=912361. 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(RPM6) = -0.224343665385 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9943 Range of M.O.s used for correlation: 1 58 NBasis= 58 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 58 NOA= 33 NOB= 33 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=891094. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 69. LinEq1: Iter= 0 NonCon= 69 RMS=2.16D-01 Max=3.17D+00 NDo= 69 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.33D-02 Max=2.97D-01 NDo= 69 LinEq1: Iter= 2 NonCon= 69 RMS=6.87D-03 Max=5.40D-02 NDo= 69 LinEq1: Iter= 3 NonCon= 69 RMS=1.30D-03 Max=1.62D-02 NDo= 69 LinEq1: Iter= 4 NonCon= 69 RMS=2.46D-04 Max=1.55D-03 NDo= 69 LinEq1: Iter= 5 NonCon= 69 RMS=4.16D-05 Max=3.10D-04 NDo= 69 LinEq1: Iter= 6 NonCon= 68 RMS=7.63D-06 Max=4.90D-05 NDo= 69 LinEq1: Iter= 7 NonCon= 44 RMS=1.41D-06 Max=8.43D-06 NDo= 69 LinEq1: Iter= 8 NonCon= 9 RMS=2.26D-07 Max=1.22D-06 NDo= 69 LinEq1: Iter= 9 NonCon= 3 RMS=3.35D-08 Max=1.68D-07 NDo= 69 LinEq1: Iter= 10 NonCon= 0 RMS=5.13D-09 Max=2.48D-08 NDo= 69 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.82 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18810 -1.18289 -1.12571 -1.12216 -1.08318 Alpha occ. eigenvalues -- -1.02452 -0.96142 -0.92937 -0.87294 -0.81430 Alpha occ. eigenvalues -- -0.75693 -0.71818 -0.66635 -0.65142 -0.62451 Alpha occ. eigenvalues -- -0.62232 -0.61399 -0.60216 -0.58942 -0.55155 Alpha occ. eigenvalues -- -0.54101 -0.53147 -0.52081 -0.51577 -0.49430 Alpha occ. eigenvalues -- -0.48330 -0.47643 -0.44301 -0.42043 -0.41984 Alpha occ. eigenvalues -- -0.41119 -0.40773 -0.39648 Alpha virt. eigenvalues -- -0.03339 0.00302 0.02054 0.04163 0.04350 Alpha virt. eigenvalues -- 0.05062 0.09905 0.10695 0.12314 0.12551 Alpha virt. eigenvalues -- 0.13821 0.15661 0.15981 0.17067 0.17528 Alpha virt. eigenvalues -- 0.18228 0.18635 0.18936 0.19082 0.19119 Alpha virt. eigenvalues -- 0.19232 0.19257 0.20552 0.20613 0.20851 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18810 -1.18289 -1.12571 -1.12216 -1.08318 1 1 C 1S 0.03036 -0.01070 0.08206 0.03981 0.46707 2 1PX 0.01529 0.00008 0.00508 -0.01305 0.00827 3 1PY 0.02283 -0.00025 0.03098 0.01022 0.10387 4 1PZ 0.01378 -0.00084 0.00031 0.00458 0.03545 5 2 C 1S 0.10889 -0.00648 0.08551 0.01768 0.37669 6 1PX 0.01424 0.00246 -0.02989 -0.01159 -0.13847 7 1PY 0.07824 0.00098 0.03693 -0.00583 -0.01679 8 1PZ 0.05260 -0.00046 -0.02619 0.00270 -0.00412 9 3 C 1S 0.01625 0.10095 0.07229 0.07563 0.34399 10 1PX 0.00731 -0.07680 0.01289 -0.03361 0.03814 11 1PY -0.00312 0.06174 -0.02029 -0.05525 -0.11365 12 1PZ 0.00257 0.01617 0.00645 0.02537 0.04121 13 4 C 1S 0.02011 0.00857 0.08169 0.09212 0.44896 14 1PX 0.01118 -0.01654 0.01481 -0.01828 0.07746 15 1PY 0.00564 0.02050 0.01651 0.02212 0.05122 16 1PZ -0.00019 0.00037 -0.01097 -0.00550 -0.04773 17 5 H 1S 0.03656 -0.00206 0.02227 0.00473 0.11949 18 6 H 1S 0.01179 0.03958 0.04059 0.00257 0.12388 19 7 C 1S 0.00563 0.49846 0.02066 0.08608 0.10171 20 1PX 0.00255 -0.11634 0.00256 -0.13915 0.10988 21 1PY -0.00010 0.25200 -0.04923 -0.32708 -0.04220 22 1PZ -0.00020 0.01099 0.00460 0.06993 -0.02220 23 8 C 1S 0.50001 -0.00416 0.09949 -0.00564 0.10661 24 1PX 0.07772 -0.00115 -0.09060 0.00564 -0.05093 25 1PY 0.11982 0.00198 0.13374 -0.02679 -0.15183 26 1PZ 0.23892 -0.00316 -0.32442 0.03412 -0.04915 27 9 O 1S 0.00303 0.65047 -0.05156 -0.34385 -0.01043 28 1PX 0.00119 0.05625 -0.00382 -0.07006 0.03213 29 1PY -0.00219 -0.33376 0.00897 0.06291 -0.01830 30 1PZ 0.00000 0.01225 0.00067 0.01507 -0.00598 31 10 O 1S 0.65587 -0.00607 -0.34053 0.03429 -0.06090 32 1PX -0.09638 0.00078 0.01829 -0.00295 -0.01181 33 1PY -0.06530 0.00136 0.07048 -0.01073 -0.04011 34 1PZ -0.31920 0.00266 0.05222 -0.00512 -0.00162 35 11 O 1S 0.00083 0.25487 0.07325 0.74771 -0.12525 36 1PX 0.00140 0.03046 0.00906 -0.01002 0.09038 37 1PY 0.00069 0.15868 0.01426 0.16193 -0.02891 38 1PZ -0.00031 -0.02074 -0.00291 -0.00577 -0.02142 39 12 O 1S 0.23925 0.00507 0.74766 -0.09941 -0.16417 40 1PX 0.03914 -0.00150 0.03670 -0.00611 -0.02874 41 1PY -0.02958 0.00156 0.01117 -0.00830 -0.10968 42 1PZ 0.15135 -0.00010 0.15886 -0.02095 -0.02906 43 13 C 1S 0.09454 0.00297 0.23269 -0.03604 -0.13048 44 1PX 0.00255 -0.00104 -0.01515 0.00215 0.00060 45 1PY -0.07195 -0.00105 -0.16475 0.02303 0.05342 46 1PZ 0.01637 -0.00044 -0.02928 0.00418 0.01336 47 14 H 1S 0.03791 0.00233 0.08375 -0.01349 -0.04596 48 15 H 1S 0.05218 0.00077 0.08327 -0.01318 -0.05173 49 16 H 1S 0.02272 0.00125 0.07979 -0.01265 -0.05050 50 17 C 1S -0.00024 0.10322 0.01641 0.24007 -0.10761 51 1PX 0.00011 0.07400 0.01366 0.15779 -0.03877 52 1PY 0.00017 0.01110 -0.00380 -0.04349 0.01500 53 1PZ -0.00002 -0.02385 -0.00368 -0.04407 0.01148 54 18 H 1S -0.00016 0.02501 0.00542 0.08311 -0.04239 55 19 H 1S -0.00003 0.04408 0.00575 0.08661 -0.04041 56 20 H 1S -0.00002 0.05318 0.00549 0.08627 -0.04089 57 21 H 1S 0.00379 -0.00392 0.02415 0.01377 0.15990 58 22 H 1S 0.00502 0.00613 0.02605 0.04301 0.15320 6 7 8 9 10 O O O O O Eigenvalues -- -1.02452 -0.96142 -0.92937 -0.87294 -0.81430 1 1 C 1S -0.22179 0.26344 -0.15919 -0.22661 -0.22089 2 1PX -0.17702 -0.07756 -0.16601 0.20342 -0.17759 3 1PY -0.01696 -0.01455 0.03341 0.05738 0.11602 4 1PZ -0.01310 0.00683 0.00038 0.00197 0.05125 5 2 C 1S -0.39346 -0.05606 -0.23644 0.26445 -0.05459 6 1PX 0.04149 -0.11612 0.03709 0.12996 0.11466 7 1PY -0.01239 -0.14786 0.09827 0.09191 0.25810 8 1PZ -0.00206 -0.03176 0.01621 0.03948 0.10046 9 3 C 1S 0.41412 -0.03660 0.21535 0.24920 -0.03721 10 1PX -0.08053 0.10373 0.07771 -0.08676 0.15154 11 1PY -0.04473 -0.08729 -0.08229 0.14718 -0.20217 12 1PZ 0.05006 -0.00608 0.01071 -0.01187 0.03294 13 4 C 1S 0.23684 0.20679 0.21726 -0.22277 0.24620 14 1PX -0.13386 0.08644 -0.05134 -0.09137 -0.04518 15 1PY 0.14449 -0.06996 0.09196 0.18229 0.03273 16 1PZ -0.02295 -0.01722 -0.02299 -0.01178 0.01960 17 5 H 1S -0.15404 -0.03287 -0.11514 0.14730 -0.05130 18 6 H 1S 0.12963 -0.00530 0.09074 0.12769 -0.03671 19 7 C 1S 0.23242 -0.16738 -0.09356 0.16736 -0.24719 20 1PX 0.15065 -0.01847 0.10674 0.17643 -0.08897 21 1PY -0.16339 0.11809 0.07779 -0.06292 0.08265 22 1PZ -0.02560 -0.00101 -0.03160 -0.05125 0.03508 23 8 C 1S -0.18753 -0.23698 0.04894 0.15962 0.27007 24 1PX 0.03780 0.02361 -0.01408 -0.00119 -0.02045 25 1PY 0.13067 0.02500 0.09563 -0.18422 -0.08260 26 1PZ 0.12385 0.16087 -0.04775 -0.05071 -0.08851 27 9 O 1S -0.13477 0.10099 0.02866 -0.17222 0.23393 28 1PX 0.04711 -0.01749 0.01558 0.06338 -0.04942 29 1PY -0.03180 0.03848 0.03325 -0.05185 0.12571 30 1PZ -0.00937 0.00287 -0.00614 -0.01704 0.01224 31 10 O 1S 0.12098 0.12316 0.00035 -0.14872 -0.24310 32 1PX 0.00717 0.00964 -0.00799 -0.00582 -0.03596 33 1PY 0.03957 0.02619 0.01792 -0.06396 -0.04505 34 1PZ 0.02257 0.05704 -0.02002 -0.04849 -0.13472 35 11 O 1S -0.06155 -0.06213 -0.17359 -0.17561 0.17509 36 1PX 0.22391 -0.21997 -0.25241 -0.02997 -0.09249 37 1PY -0.00907 -0.02278 -0.03155 0.02775 -0.09863 38 1PZ -0.06227 0.06893 0.08149 0.00417 0.04369 39 12 O 1S 0.01972 -0.07554 0.10518 -0.20115 -0.24265 40 1PX -0.00539 -0.00706 -0.01039 0.00208 0.03101 41 1PY 0.16591 0.33597 -0.19411 0.03368 -0.12404 42 1PZ -0.01583 -0.04967 0.02816 0.01370 0.11998 43 13 C 1S 0.16341 0.43808 -0.33316 0.28363 0.20811 44 1PX -0.00745 -0.00794 -0.00199 0.00549 0.02727 45 1PY -0.02292 0.00562 -0.03532 0.10145 0.14047 46 1PZ -0.01485 -0.02880 0.01273 0.02115 0.07819 47 14 H 1S 0.06944 0.19174 -0.14942 0.14938 0.12535 48 15 H 1S 0.06441 0.18302 -0.14684 0.14208 0.14085 49 16 H 1S 0.07227 0.20836 -0.16404 0.14684 0.09936 50 17 C 1S -0.23794 0.30037 0.45609 0.25923 -0.15052 51 1PX -0.03733 -0.00831 -0.05786 -0.08519 0.09491 52 1PY 0.02538 -0.01917 -0.01152 0.02716 -0.06850 53 1PZ 0.01071 0.00393 0.01917 0.02386 -0.02223 54 18 H 1S -0.10420 0.14440 0.22751 0.13321 -0.06970 55 19 H 1S -0.09565 0.13117 0.20946 0.13328 -0.09416 56 20 H 1S -0.09494 0.12709 0.20200 0.13109 -0.10113 57 21 H 1S -0.08146 0.12568 -0.07964 -0.13911 -0.16116 58 22 H 1S 0.10185 0.07755 0.07737 -0.12655 0.12247 11 12 13 14 15 O O O O O Eigenvalues -- -0.75693 -0.71818 -0.66635 -0.65142 -0.62451 1 1 C 1S -0.09037 0.22034 -0.00168 -0.05192 -0.03171 2 1PX 0.17358 -0.03121 -0.03744 0.21805 0.19327 3 1PY 0.07350 -0.07360 0.28962 0.04964 0.12853 4 1PZ -0.02130 -0.07809 0.08119 -0.09134 0.11874 5 2 C 1S 0.13719 -0.21996 -0.05050 0.07698 0.04270 6 1PX 0.02512 -0.24393 -0.25527 -0.00392 -0.23710 7 1PY -0.07657 -0.01429 0.20036 -0.18631 -0.02569 8 1PZ -0.03929 -0.05710 0.09959 -0.19093 0.03372 9 3 C 1S 0.27554 0.12072 -0.00040 0.07865 -0.08079 10 1PX 0.17340 0.04808 0.24391 0.12938 -0.13291 11 1PY 0.05052 0.24141 -0.01391 -0.23169 0.01324 12 1PZ -0.08806 -0.13796 -0.08724 0.02366 0.21757 13 4 C 1S -0.11038 -0.20471 -0.04686 -0.02047 -0.00071 14 1PX -0.00136 0.19744 0.25568 -0.08249 -0.09888 15 1PY 0.24310 -0.00910 0.12631 0.27962 0.00541 16 1PZ -0.08936 -0.11352 -0.11225 -0.09994 0.19336 17 5 H 1S 0.10136 -0.21605 -0.23143 0.11683 -0.10725 18 6 H 1S 0.23119 0.19017 0.12650 -0.00840 -0.14159 19 7 C 1S -0.22102 0.02655 -0.01299 -0.11787 0.02481 20 1PX 0.15558 0.13487 -0.24432 -0.20157 0.18854 21 1PY 0.08341 0.04059 0.00716 -0.10050 -0.01652 22 1PZ -0.06563 -0.08629 0.04370 0.08537 0.23113 23 8 C 1S -0.14507 0.08612 0.01594 -0.12231 -0.03258 24 1PX -0.00227 -0.09700 -0.21468 0.01951 -0.26221 25 1PY -0.08421 0.27585 -0.14594 0.24782 0.05396 26 1PZ 0.04815 -0.03497 0.07197 -0.12193 0.04204 27 9 O 1S 0.20100 -0.06426 -0.07440 0.18473 0.06181 28 1PX 0.07258 0.10314 -0.16028 -0.21748 0.15440 29 1PY 0.17885 -0.02210 -0.08452 0.16846 0.08611 30 1PZ -0.04379 -0.05530 0.03245 0.06219 0.20400 31 10 O 1S 0.15207 -0.10156 0.02880 0.17158 0.05553 32 1PX 0.02706 -0.08892 -0.15736 0.08800 -0.21420 33 1PY -0.03032 0.15639 -0.10309 0.25808 0.07105 34 1PZ 0.12235 -0.11011 0.08949 0.12782 0.12661 35 11 O 1S 0.26395 0.08917 -0.10974 -0.06340 0.06006 36 1PX -0.26250 -0.13956 0.07522 0.18957 0.14020 37 1PY -0.22825 -0.06965 0.26018 0.13062 -0.15039 38 1PZ 0.08365 0.01307 -0.07353 -0.05313 0.29803 39 12 O 1S 0.14065 -0.19769 0.06368 -0.07800 -0.01207 40 1PX -0.07526 -0.02979 -0.23931 0.06847 -0.23456 41 1PY 0.13080 -0.23460 0.06936 -0.20567 -0.01214 42 1PZ -0.15583 0.26831 -0.10912 0.16362 0.11928 43 13 C 1S -0.07087 0.05460 0.00282 0.02486 0.00299 44 1PX -0.04627 0.01041 -0.13942 0.07730 -0.16386 45 1PY -0.07514 0.11548 0.00723 0.08284 0.00376 46 1PZ -0.09129 0.18723 -0.08334 0.18518 0.09749 47 14 H 1S -0.04374 0.09306 0.05443 0.03734 0.11800 48 15 H 1S -0.09016 0.10901 -0.09903 0.13295 -0.04270 49 16 H 1S -0.01212 -0.03572 0.03695 -0.05718 -0.06886 50 17 C 1S -0.12968 -0.04053 -0.01286 0.02424 0.02586 51 1PX 0.14885 0.06879 0.02221 -0.06995 -0.02731 52 1PY -0.18103 -0.08940 0.17375 0.17759 -0.07902 53 1PZ -0.03709 -0.02805 -0.03657 0.01549 0.25996 54 18 H 1S -0.02632 -0.00032 -0.10546 -0.05507 0.06861 55 19 H 1S -0.12099 -0.05597 0.01809 0.06684 0.14483 56 20 H 1S -0.14307 -0.05821 0.07666 0.09690 -0.12990 57 21 H 1S -0.08733 0.16274 -0.19018 -0.04813 -0.13521 58 22 H 1S -0.15239 -0.20138 -0.20970 -0.10948 0.11166 16 17 18 19 20 O O O O O Eigenvalues -- -0.62232 -0.61399 -0.60216 -0.58942 -0.55155 1 1 C 1S -0.03674 0.00566 0.09996 0.03327 -0.02327 2 1PX -0.08407 -0.00718 -0.15176 0.13695 -0.24344 3 1PY 0.11063 -0.02795 -0.11725 0.33432 0.20529 4 1PZ 0.02616 -0.03600 -0.08675 0.14088 0.11901 5 2 C 1S 0.03836 -0.00973 -0.10592 0.00643 0.07920 6 1PX 0.04169 0.08150 0.00374 -0.34923 0.18109 7 1PY 0.10741 -0.08714 0.16212 0.04229 0.05889 8 1PZ -0.04498 -0.02954 0.03018 0.03278 0.03719 9 3 C 1S -0.06693 0.05334 0.05196 -0.04189 -0.03290 10 1PX 0.02034 0.16300 0.00813 -0.08082 0.09608 11 1PY 0.04825 -0.04020 0.11387 -0.04595 0.20199 12 1PZ 0.01983 0.04743 -0.06421 0.10399 -0.16217 13 4 C 1S 0.06995 0.00405 -0.10809 -0.00649 0.04058 14 1PX 0.05355 0.06495 0.12376 0.10774 0.25506 15 1PY -0.08791 0.13093 -0.03728 0.09021 -0.20789 16 1PZ 0.05023 -0.05512 -0.09985 0.02410 -0.01523 17 5 H 1S 0.01750 0.07180 -0.10688 -0.21485 0.12959 18 6 H 1S -0.01061 0.03993 0.09100 -0.13305 0.14987 19 7 C 1S 0.07602 0.00735 -0.04417 0.04269 0.00447 20 1PX 0.03081 -0.01516 0.07604 0.05671 -0.01494 21 1PY 0.14970 0.14104 -0.14262 -0.00967 -0.01882 22 1PZ 0.03948 0.28948 0.14849 -0.03830 -0.05335 23 8 C 1S -0.09385 0.01880 0.05434 -0.01782 -0.05917 24 1PX 0.01783 0.14958 0.11113 0.11208 0.09367 25 1PY -0.04408 0.05553 -0.13214 0.02415 -0.05597 26 1PZ -0.24013 0.06961 -0.07288 -0.00886 -0.08267 27 9 O 1S -0.23281 -0.16830 0.21757 -0.00173 0.00962 28 1PX 0.10765 0.03956 0.00714 0.06334 0.02531 29 1PY -0.25744 -0.17345 0.28781 -0.01763 0.01506 30 1PZ 0.04779 0.28411 0.13050 -0.04170 -0.08652 31 10 O 1S 0.35346 -0.16089 0.04145 -0.02291 0.09039 32 1PX 0.19622 0.05745 0.13627 0.10359 0.21576 33 1PY 0.09586 -0.00785 -0.12936 0.04255 0.06500 34 1PZ 0.36230 -0.21506 0.00890 -0.05778 0.13735 35 11 O 1S -0.03714 -0.08896 0.07349 0.03673 0.07308 36 1PX -0.19216 -0.10176 0.32634 0.01420 0.18462 37 1PY 0.07137 0.23673 -0.08671 -0.11740 -0.09288 38 1PZ 0.12254 0.39285 0.16834 -0.07113 0.00885 39 12 O 1S 0.07861 -0.05741 0.08484 -0.03899 -0.08079 40 1PX 0.03810 0.16485 0.10333 0.38929 0.02421 41 1PY -0.35458 0.17046 -0.15425 0.09256 0.19823 42 1PZ -0.16489 0.06865 -0.25735 -0.02012 0.21941 43 13 C 1S 0.07454 -0.04063 0.03414 -0.01642 -0.01568 44 1PX 0.08932 0.09854 0.11505 0.40358 -0.05790 45 1PY 0.27526 -0.15721 0.17493 -0.11438 -0.26577 46 1PZ 0.03037 -0.01909 -0.16988 -0.08119 0.30642 47 14 H 1S 0.05431 -0.11158 -0.05722 -0.28516 0.06379 48 15 H 1S 0.11953 0.00956 0.02085 0.15815 0.07273 49 16 H 1S 0.11683 -0.05055 0.18494 0.04185 -0.29419 50 17 C 1S -0.04273 -0.05077 0.04578 0.01168 0.01346 51 1PX 0.16693 0.29454 -0.12794 -0.10019 -0.11385 52 1PY -0.07284 0.06494 0.08577 -0.10538 0.01319 53 1PZ 0.00773 0.21812 0.27867 -0.04401 0.18252 54 18 H 1S -0.04617 -0.17383 0.02771 0.10451 0.04690 55 19 H 1S -0.03355 0.12863 0.21265 -0.05321 0.12404 56 20 H 1S -0.09374 -0.15838 -0.03531 0.00007 -0.04662 57 21 H 1S -0.08743 0.02849 0.15700 -0.24362 -0.16740 58 22 H 1S 0.05804 -0.09570 -0.11838 -0.07708 -0.00901 21 22 23 24 25 O O O O O Eigenvalues -- -0.54101 -0.53147 -0.52081 -0.51577 -0.49430 1 1 C 1S -0.02081 0.02570 0.02068 0.07103 -0.02558 2 1PX 0.07248 -0.06273 0.11263 0.03015 0.22670 3 1PY -0.00516 -0.01437 0.19485 -0.12588 -0.13567 4 1PZ 0.14189 0.04679 0.08486 -0.12538 0.11717 5 2 C 1S 0.02585 -0.01254 -0.01003 -0.04910 -0.03818 6 1PX -0.08797 0.02459 -0.16414 -0.14014 -0.17855 7 1PY -0.01446 0.03496 -0.09916 0.21932 -0.08906 8 1PZ 0.08967 0.04514 -0.07327 0.07966 0.12718 9 3 C 1S 0.06272 0.02143 -0.02438 0.01249 0.06725 10 1PX -0.08970 0.03141 -0.03597 -0.23460 0.20317 11 1PY 0.25235 0.13689 0.04391 -0.22919 0.13369 12 1PZ -0.05577 0.13096 0.02732 0.13070 -0.11191 13 4 C 1S 0.00085 -0.02245 0.02402 -0.05814 -0.02241 14 1PX -0.10825 0.10163 0.01717 -0.07030 -0.21677 15 1PY -0.20193 -0.00941 -0.03077 0.18216 -0.04871 16 1PZ 0.21433 0.08830 0.08504 -0.15323 0.21380 17 5 H 1S -0.04900 -0.00990 -0.06090 -0.20768 -0.12922 18 6 H 1S 0.11125 0.02579 -0.01219 -0.23997 0.23343 19 7 C 1S -0.05101 -0.00314 -0.00048 0.03578 -0.04147 20 1PX 0.12425 0.15720 0.03134 0.07019 -0.18350 21 1PY -0.09672 -0.01660 -0.01457 -0.05965 0.02016 22 1PZ -0.11346 0.33245 -0.06577 -0.08678 0.05064 23 8 C 1S -0.00702 -0.00449 -0.01307 0.03221 -0.03688 24 1PX -0.06567 0.07714 0.33080 0.08217 0.09658 25 1PY -0.00975 -0.04675 0.13233 -0.23292 -0.08350 26 1PZ 0.00304 -0.03719 -0.03496 -0.07888 0.08210 27 9 O 1S 0.13234 0.05220 0.01556 0.04931 -0.02655 28 1PX -0.01134 0.16352 0.02066 0.00309 -0.25929 29 1PY 0.29047 0.16234 0.03958 0.07973 -0.09420 30 1PZ -0.15116 0.50315 -0.10589 -0.12641 0.08038 31 10 O 1S 0.01978 0.02257 -0.07253 0.07351 -0.06350 32 1PX -0.07431 0.14673 0.46750 0.24126 0.13700 33 1PY 0.02032 -0.03493 0.06795 -0.25010 -0.21094 34 1PZ 0.06710 0.01847 -0.33284 0.15071 -0.12223 35 11 O 1S -0.03919 0.00156 0.00648 -0.06174 -0.04435 36 1PX -0.14851 -0.02683 -0.01996 -0.14628 0.04470 37 1PY 0.20617 0.04312 0.00926 0.08890 0.04246 38 1PZ 0.04725 -0.06427 0.00088 0.02741 0.00322 39 12 O 1S -0.00550 -0.00218 0.00206 0.02656 0.12796 40 1PX 0.05997 0.00833 -0.02279 0.03675 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7 C 1S 0.00046 0.32072 -0.02262 -0.16392 0.30647 20 1PX -0.01632 -0.05859 0.09500 0.18158 0.28125 21 1PY -0.00439 -0.24688 0.03042 0.15367 0.03104 22 1PZ -0.05116 0.30902 0.41324 0.39221 -0.06512 23 8 C 1S -0.04280 0.09923 -0.30820 0.20256 0.20753 24 1PX 0.76140 -0.00251 0.00863 -0.01116 -0.01575 25 1PY -0.07726 0.02191 -0.08350 0.04063 -0.22132 26 1PZ -0.16136 -0.06385 0.23128 -0.12251 0.04066 27 9 O 1S -0.00033 0.03076 0.00437 -0.00849 -0.03651 28 1PX 0.00962 0.05308 -0.04944 -0.10038 -0.13979 29 1PY 0.00388 0.07688 -0.03614 -0.07815 0.14714 30 1PZ 0.03135 -0.17209 -0.22744 -0.20996 0.01907 31 10 O 1S -0.01138 0.00253 -0.01855 0.00352 -0.02425 32 1PX -0.44735 0.00380 0.00058 0.01124 0.03808 33 1PY 0.05696 -0.01121 0.05647 -0.01897 0.10839 34 1PZ 0.13098 0.04190 -0.11127 0.08398 0.08460 35 11 O 1S -0.00124 -0.21858 -0.00192 0.10860 0.07956 36 1PX 0.00593 0.08102 -0.04132 -0.11292 -0.15576 37 1PY -0.00011 -0.39619 -0.01122 0.18213 0.07557 38 1PZ 0.01753 -0.08456 -0.12471 -0.11518 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0.02042 0.03931 -0.00183 0.00298 0.02420 41 42 43 44 45 V V V V V Eigenvalues -- 0.10695 0.12314 0.12551 0.13821 0.15661 1 1 C 1S 0.09487 0.10201 -0.05656 0.16926 -0.00310 2 1PX -0.11522 -0.10699 0.17716 -0.36136 0.22910 3 1PY -0.00983 0.12693 0.00215 0.15975 0.11854 4 1PZ 0.02906 0.04919 -0.02152 0.10620 0.11235 5 2 C 1S -0.18641 0.00242 0.05725 -0.08381 -0.10995 6 1PX -0.04985 -0.01146 0.06930 -0.13012 0.17393 7 1PY -0.30962 0.10647 0.16813 -0.07426 0.05636 8 1PZ -0.20546 0.07704 0.11520 -0.05845 -0.03355 9 3 C 1S 0.13493 -0.05406 -0.02536 -0.21534 -0.09743 10 1PX -0.17930 0.02017 0.06404 0.26702 -0.19415 11 1PY 0.07646 0.00491 -0.02646 -0.05023 0.39224 12 1PZ 0.06979 0.00169 -0.03249 -0.13556 -0.09183 13 4 C 1S -0.05506 -0.08430 0.05361 -0.19266 0.24148 14 1PX -0.06870 -0.17411 0.12580 -0.36983 0.04763 15 1PY 0.00210 0.09860 -0.04957 0.26072 0.31485 16 1PZ 0.02697 0.01759 -0.04044 0.06532 -0.21323 17 5 H 1S 0.00244 0.11731 0.00452 0.16797 -0.04866 18 6 H 1S 0.03314 0.05280 -0.07035 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1S -0.03999 0.01113 0.04055 0.04328 0.13470 46 47 48 49 50 V V V V V Eigenvalues -- 0.15981 0.17067 0.17528 0.18228 0.18635 1 1 C 1S 0.23263 -0.29959 -0.36182 0.06310 -0.15376 2 1PX 0.23008 -0.18153 -0.07152 -0.14865 0.13356 3 1PY 0.19892 -0.17259 0.14796 -0.36189 0.15672 4 1PZ 0.10227 -0.07586 0.10361 -0.11489 0.03576 5 2 C 1S -0.21032 0.24280 -0.00497 0.10054 -0.30867 6 1PX 0.25420 -0.36407 -0.27392 -0.21165 -0.25020 7 1PY 0.19683 0.03534 -0.06192 0.09010 0.09527 8 1PZ -0.00462 -0.01879 -0.03803 0.02145 0.06001 9 3 C 1S 0.04892 -0.03267 -0.11903 0.19448 0.23776 10 1PX 0.09874 -0.08421 0.05567 0.07465 -0.02223 11 1PY -0.13986 -0.04315 0.25091 0.09282 -0.22277 12 1PZ 0.05647 0.03506 -0.11164 -0.09715 0.11676 13 4 C 1S -0.18668 0.20350 0.10440 -0.21637 -0.20220 14 1PX -0.01312 -0.02382 0.06936 0.23536 0.18257 15 1PY -0.09169 -0.13916 0.20082 0.16724 -0.25153 16 1PZ -0.01849 0.12065 -0.15678 -0.13277 0.00174 17 5 H 1S 0.05028 0.11882 0.18456 0.13964 0.46918 18 6 H 1S 0.01427 0.13508 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H 1S 0.02178 0.06695 -0.02950 0.10300 -0.05167 19 7 C 1S 0.00841 -0.03437 0.01848 -0.00902 0.00717 20 1PX -0.01350 0.04815 -0.03432 0.01592 -0.01102 21 1PY 0.05308 0.01285 -0.06877 -0.17888 0.11928 22 1PZ -0.03316 -0.00563 0.01080 0.01515 -0.01112 23 8 C 1S -0.00772 -0.02700 0.02461 -0.01083 0.05291 24 1PX 0.00037 0.02470 0.03800 -0.02364 -0.01294 25 1PY -0.01887 -0.03381 0.03042 0.00460 0.05418 26 1PZ -0.01812 -0.01778 0.06462 -0.09340 -0.07778 27 9 O 1S -0.01737 0.00320 0.01624 0.05561 -0.03729 28 1PX -0.01285 -0.01538 0.01960 0.02280 -0.01504 29 1PY 0.03096 -0.01866 -0.01748 -0.08830 0.05960 30 1PZ 0.00890 0.00518 -0.00535 -0.00192 0.00147 31 10 O 1S 0.00742 0.00908 -0.02577 0.02944 0.01380 32 1PX -0.00623 -0.01518 0.01005 -0.01255 0.00120 33 1PY 0.00204 0.01266 0.01302 -0.01793 -0.02149 34 1PZ -0.01338 -0.01901 0.04719 -0.04344 -0.00091 35 11 O 1S 0.00207 0.00190 -0.00364 -0.00640 0.00472 36 1PX 0.04425 0.05030 -0.06986 -0.08673 0.05480 37 1PY 0.00864 0.04119 -0.04057 -0.03467 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0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.26403 42 1PZ 0.00000 1.51338 43 13 C 1S 0.00000 0.00000 1.10636 44 1PX 0.00000 0.00000 0.00000 1.15898 45 1PY 0.00000 0.00000 0.00000 0.00000 0.77990 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.13882 47 14 H 1S 0.00000 0.84744 48 15 H 1S 0.00000 0.00000 0.84423 49 16 H 1S 0.00000 0.00000 0.00000 0.84187 50 17 C 1S 0.00000 0.00000 0.00000 0.00000 1.10442 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 0.82033 52 1PY 0.00000 1.12007 53 1PZ 0.00000 0.00000 1.13044 54 18 H 1S 0.00000 0.00000 0.00000 0.84449 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.85363 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 56 20 H 1S 0.84677 57 21 H 1S 0.00000 0.83422 58 22 H 1S 0.00000 0.00000 0.82753 Gross orbital populations: 1 1 1 C 1S 1.10982 2 1PX 0.95943 3 1PY 1.05434 4 1PZ 0.94918 5 2 C 1S 1.12266 6 1PX 1.07254 7 1PY 1.02029 8 1PZ 1.06583 9 3 C 1S 1.12857 10 1PX 1.04141 11 1PY 1.03954 12 1PZ 1.09979 13 4 C 1S 1.11412 14 1PX 0.99295 15 1PY 0.97936 16 1PZ 0.95512 17 5 H 1S 0.80637 18 6 H 1S 0.78493 19 7 C 1S 1.08763 20 1PX 0.81279 21 1PY 0.78581 22 1PZ 0.67919 23 8 C 1S 1.08822 24 1PX 0.67577 25 1PY 0.82681 26 1PZ 0.77483 27 9 O 1S 1.85205 28 1PX 1.79006 29 1PY 1.31199 30 1PZ 1.55060 31 10 O 1S 1.85158 32 1PX 1.49953 33 1PY 1.80253 34 1PZ 1.33726 35 11 O 1S 1.84996 36 1PX 1.30877 37 1PY 1.49986 38 1PZ 1.78318 39 12 O 1S 1.85062 40 1PX 1.80780 41 1PY 1.26403 42 1PZ 1.51338 43 13 C 1S 1.10636 44 1PX 1.15898 45 1PY 0.77990 46 1PZ 1.13882 47 14 H 1S 0.84744 48 15 H 1S 0.84423 49 16 H 1S 0.84187 50 17 C 1S 1.10442 51 1PX 0.82033 52 1PY 1.12007 53 1PZ 1.13044 54 18 H 1S 0.84449 55 19 H 1S 0.85363 56 20 H 1S 0.84677 57 21 H 1S 0.83422 58 22 H 1S 0.82753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.072777 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281313 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.309301 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.041550 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.806375 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.784927 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.365414 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.365637 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.504703 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.490897 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.441771 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.435820 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.184061 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847442 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844232 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841874 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.175269 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844485 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 19 H 0.853632 0.000000 0.000000 0.000000 20 H 0.000000 0.846771 0.000000 0.000000 21 H 0.000000 0.000000 0.834223 0.000000 22 H 0.000000 0.000000 0.000000 0.827526 Mulliken charges: 1 1 C -0.072777 2 C -0.281313 3 C -0.309301 4 C -0.041550 5 H 0.193625 6 H 0.215073 7 C 0.634586 8 C 0.634363 9 O -0.504703 10 O -0.490897 11 O -0.441771 12 O -0.435820 13 C -0.184061 14 H 0.152558 15 H 0.155768 16 H 0.158126 17 C -0.175269 18 H 0.155515 19 H 0.146368 20 H 0.153229 21 H 0.165777 22 H 0.172474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.093000 2 C -0.087688 3 C -0.094228 4 C 0.130924 7 C 0.634586 8 C 0.634363 9 O -0.504703 10 O -0.490897 11 O -0.441771 12 O -0.435820 13 C 0.282391 17 C 0.279843 APT charges: 1 1 C -0.040161 2 C -0.519963 3 C -0.651954 4 C 0.009331 5 H 0.238685 6 H 0.215343 7 C 1.599836 8 C 1.381030 9 O -0.842963 10 O -0.801995 11 O -0.851668 12 O -0.783633 13 C -0.121090 14 H 0.135686 15 H 0.159276 16 H 0.156538 17 C -0.095098 18 H 0.150216 19 H 0.134965 20 H 0.153801 21 H 0.190826 22 H 0.182999 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.150665 2 C -0.281278 3 C -0.436612 4 C 0.192330 7 C 1.599836 8 C 1.381030 9 O -0.842963 10 O -0.801995 11 O -0.851668 12 O -0.783633 13 C 0.330410 17 C 0.343884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6794 Y= -2.3046 Z= -1.3196 Tot= 2.7412 N-N= 4.105302636874D+02 E-N=-7.366748393564D+02 KE=-3.930792044621D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.188104 -0.971264 2 O -1.182891 -0.970574 3 O -1.125714 -0.922353 4 O -1.122163 -0.915732 5 O -1.083183 -1.052646 6 O -1.024522 -0.975056 7 O -0.961423 -0.902600 8 O -0.929372 -0.894901 9 O -0.872939 -0.840342 10 O -0.814299 -0.739598 11 O -0.756927 -0.672017 12 O -0.718175 -0.648648 13 O -0.666354 -0.590871 14 O -0.651417 -0.536786 15 O -0.624511 -0.532502 16 O -0.622324 -0.478117 17 O -0.613991 -0.495997 18 O -0.602164 -0.501540 19 O -0.589423 -0.537559 20 O -0.551552 -0.485747 21 O -0.541015 -0.490433 22 O -0.531474 -0.460554 23 O -0.520810 -0.442586 24 O -0.515769 -0.470849 25 O -0.494303 -0.450741 26 O -0.483296 -0.392352 27 O -0.476428 -0.395034 28 O -0.443008 -0.418665 29 O -0.420432 -0.283614 30 O -0.419843 -0.278380 31 O -0.411193 -0.256629 32 O -0.407730 -0.270535 33 O -0.396480 -0.378738 34 V -0.033392 -0.292878 35 V 0.003022 -0.256753 36 V 0.020535 -0.205904 37 V 0.041634 -0.197233 38 V 0.043501 -0.202988 39 V 0.050622 -0.210285 40 V 0.099050 -0.194344 41 V 0.106945 -0.171998 42 V 0.123135 -0.114902 43 V 0.125507 -0.110005 44 V 0.138210 -0.168973 45 V 0.156609 -0.138372 46 V 0.159806 -0.107420 47 V 0.170673 -0.155747 48 V 0.175278 -0.182781 49 V 0.182277 -0.252269 50 V 0.186345 -0.214974 51 V 0.189357 -0.241997 52 V 0.190820 -0.246182 53 V 0.191192 -0.242473 54 V 0.192316 -0.226085 55 V 0.192566 -0.232818 56 V 0.205520 -0.260935 57 V 0.206127 -0.267944 58 V 0.208512 -0.265683 Total kinetic energy from orbitals=-3.930792044621D+01 Exact polarizability: 102.204 -4.963 97.365 6.112 -5.789 51.884 Approx polarizability: 59.320 -0.634 78.604 3.426 -6.258 41.424 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 --- -6.3726 -3.2273 -0.0324 0.0080 0.0787 8.1548 Low frequencies --- 21.6704 33.4186 34.9760 Diagonal vibrational polarizability: 125.3753713 23.3141296 103.2366236 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 -- 21.6388 33.4173 34.9722 Red. masses -- 4.4827 1.3130 3.8486 Frc consts -- 0.0012 0.0009 0.0028 IR Inten -- 1.5674 0.6731 2.6258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.09 0.00 0.00 0.01 0.00 0.00 0.04 2 6 0.00 -0.01 0.03 0.00 0.00 0.00 0.01 -0.02 0.02 3 6 0.00 0.00 0.08 0.00 0.00 0.01 -0.01 -0.01 -0.05 4 6 0.00 0.00 0.10 0.00 0.01 0.02 0.01 0.02 0.04 5 1 -0.01 -0.02 0.02 0.00 -0.01 -0.01 0.00 -0.05 0.02 6 1 -0.01 -0.01 0.07 -0.01 0.00 0.00 -0.02 -0.05 -0.11 7 6 0.00 0.01 0.10 0.00 0.00 0.01 0.00 0.01 -0.06 8 6 0.03 0.01 -0.03 0.03 -0.01 -0.01 0.07 -0.02 0.00 9 8 0.07 0.03 0.31 0.00 0.00 0.04 0.00 0.01 -0.12 10 8 0.08 0.05 -0.06 0.10 -0.01 -0.03 0.29 -0.04 -0.06 11 8 -0.07 -0.02 -0.18 -0.01 0.00 -0.02 0.00 0.03 0.00 12 8 -0.01 -0.02 -0.05 -0.04 0.00 0.02 -0.18 0.00 0.08 13 6 0.01 -0.01 -0.11 -0.04 0.00 0.02 -0.19 -0.01 0.09 14 1 0.04 0.01 -0.07 -0.01 -0.02 0.08 -0.16 -0.06 0.19 15 1 0.05 0.01 -0.16 0.00 0.00 -0.03 -0.13 0.01 0.02 16 1 -0.03 -0.04 -0.14 -0.10 0.01 0.02 -0.31 0.02 0.09 17 6 -0.09 -0.04 -0.21 -0.02 0.01 -0.06 0.01 0.04 0.02 18 1 -0.16 0.01 -0.61 0.10 -0.07 0.47 -0.10 0.12 -0.40 19 1 -0.19 -0.38 -0.05 0.04 0.52 -0.30 -0.04 -0.34 0.20 20 1 0.08 0.24 -0.02 -0.21 -0.41 -0.39 0.17 0.37 0.26 21 1 -0.03 -0.02 0.13 -0.01 0.00 0.01 -0.02 -0.01 0.05 22 1 0.00 0.02 0.11 0.01 0.01 0.03 0.03 0.06 0.10 4 5 6 A A A Frequencies -- 44.4597 52.6959 99.9999 Red. masses -- 1.4887 2.0073 4.2153 Frc consts -- 0.0017 0.0033 0.0248 IR Inten -- 0.2944 0.1017 0.3547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.03 0.04 0.01 0.03 -0.04 0.01 2 6 -0.01 0.00 0.01 -0.02 0.01 0.00 0.03 0.04 -0.17 3 6 -0.01 0.04 0.03 -0.03 0.05 0.04 0.02 -0.08 0.18 4 6 -0.02 0.03 0.00 -0.03 0.05 0.02 0.03 -0.09 0.15 5 1 -0.02 -0.01 0.00 -0.04 -0.02 -0.02 0.03 0.12 -0.34 6 1 0.00 0.06 0.07 -0.03 0.07 0.06 0.03 -0.08 0.18 7 6 -0.04 0.01 0.00 -0.06 0.01 0.00 0.02 -0.05 0.09 8 6 0.02 0.00 0.00 0.05 -0.01 0.00 0.01 0.01 -0.10 9 8 -0.08 0.00 -0.05 -0.11 0.00 -0.05 0.03 -0.05 -0.11 10 8 0.04 -0.01 0.00 0.12 -0.03 -0.02 -0.06 -0.06 -0.06 11 8 -0.01 -0.01 0.02 -0.02 -0.02 0.02 -0.02 0.02 0.17 12 8 0.04 0.01 0.00 0.04 0.01 0.02 0.06 0.08 -0.04 13 6 0.12 -0.01 0.01 0.13 0.00 0.00 -0.02 0.05 0.10 14 1 0.36 -0.07 0.50 -0.03 0.18 -0.45 -0.05 -0.04 0.11 15 1 0.46 0.00 -0.42 -0.16 -0.10 0.38 -0.04 0.03 0.13 16 1 -0.39 0.05 -0.05 0.66 -0.07 0.05 -0.03 0.16 0.16 17 6 -0.03 -0.05 -0.01 -0.05 -0.07 -0.02 -0.09 0.12 -0.18 18 1 -0.02 -0.06 -0.07 -0.03 -0.09 -0.07 -0.16 0.16 -0.35 19 1 -0.08 -0.09 0.01 -0.11 -0.10 -0.01 -0.31 0.11 -0.17 20 1 -0.02 -0.03 0.01 -0.05 -0.07 -0.02 0.15 0.15 -0.27 21 1 -0.03 0.02 0.00 -0.06 0.04 0.01 0.03 -0.04 0.02 22 1 -0.04 0.01 -0.03 -0.03 0.04 0.01 0.08 -0.11 0.17 7 8 9 A A A Frequencies -- 115.8733 128.5412 161.6327 Red. masses -- 3.9982 2.9278 5.0347 Frc consts -- 0.0316 0.0285 0.0775 IR Inten -- 1.6388 2.6885 1.6158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.03 0.09 0.10 0.08 -0.10 2 6 0.01 -0.07 0.03 0.01 -0.02 -0.07 0.12 -0.01 0.05 3 6 0.10 0.18 0.12 -0.03 0.01 -0.09 -0.07 0.00 0.00 4 6 0.01 0.09 -0.05 0.05 0.14 0.21 0.05 0.00 -0.10 5 1 -0.01 -0.12 0.07 -0.03 -0.03 -0.19 0.10 -0.06 0.09 6 1 0.15 0.24 0.26 -0.14 -0.14 -0.36 -0.10 0.10 0.06 7 6 0.05 0.12 0.07 -0.02 0.03 -0.05 -0.11 -0.07 0.01 8 6 0.02 -0.06 0.01 0.04 -0.03 -0.06 0.16 -0.02 0.07 9 8 -0.07 0.09 -0.03 -0.03 0.03 0.00 -0.10 -0.06 0.03 10 8 -0.04 -0.02 0.01 -0.07 -0.07 -0.01 0.07 0.03 0.08 11 8 0.15 0.03 0.11 0.01 -0.01 -0.09 -0.18 -0.01 0.01 12 8 0.03 -0.10 -0.04 0.14 -0.01 -0.05 0.27 -0.09 -0.03 13 6 -0.20 -0.07 -0.06 -0.07 -0.02 0.08 -0.15 -0.04 -0.05 14 1 -0.27 -0.21 -0.10 -0.11 -0.19 0.10 -0.25 -0.30 -0.08 15 1 -0.24 0.07 -0.04 -0.08 0.04 0.09 -0.19 0.21 -0.04 16 1 -0.25 -0.07 -0.07 -0.14 0.09 0.12 -0.28 -0.01 -0.06 17 6 0.02 -0.15 -0.11 0.02 -0.07 0.05 -0.11 0.17 0.04 18 1 0.14 -0.23 -0.22 0.07 -0.11 0.11 -0.23 0.26 0.06 19 1 -0.21 -0.15 -0.10 0.10 -0.08 0.05 -0.02 0.17 0.03 20 1 0.05 -0.19 -0.16 -0.09 -0.09 0.09 -0.03 0.22 0.04 21 1 -0.08 0.03 -0.05 -0.15 0.03 0.12 0.11 0.12 -0.21 22 1 -0.09 0.05 -0.20 0.17 0.31 0.53 0.09 -0.10 -0.16 10 11 12 A A A Frequencies -- 180.5134 221.4827 264.9094 Red. masses -- 2.8532 4.3627 4.3829 Frc consts -- 0.0548 0.1261 0.1812 IR Inten -- 11.1213 9.1605 11.0599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.11 -0.07 -0.06 0.08 0.07 -0.02 0.04 2 6 -0.05 0.00 0.01 -0.09 -0.03 0.13 0.10 -0.10 0.05 3 6 0.06 0.03 0.17 -0.08 -0.06 -0.23 0.08 0.11 0.00 4 6 -0.09 -0.08 -0.03 -0.10 -0.03 -0.15 0.12 0.12 -0.03 5 1 -0.06 -0.04 0.04 -0.08 -0.14 0.34 0.10 -0.17 0.22 6 1 0.23 0.14 0.46 -0.11 -0.11 -0.31 0.02 0.18 0.01 7 6 0.01 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.04 0.01 8 6 0.01 0.02 -0.07 0.00 0.03 -0.06 -0.01 -0.04 -0.09 9 8 0.00 0.00 -0.05 0.05 0.01 0.08 -0.20 -0.08 0.06 10 8 0.02 0.01 -0.07 0.05 0.10 -0.09 -0.09 0.10 -0.10 11 8 -0.03 -0.01 -0.16 0.06 0.02 0.18 0.01 -0.08 -0.01 12 8 0.10 0.05 -0.06 0.15 0.05 -0.08 -0.13 -0.03 -0.07 13 6 -0.05 0.03 0.09 0.00 0.01 0.16 0.06 -0.10 0.15 14 1 -0.10 -0.10 0.08 -0.06 -0.17 0.17 0.09 -0.05 0.18 15 1 -0.09 0.04 0.14 -0.05 -0.03 0.23 0.05 -0.34 0.21 16 1 -0.05 0.14 0.15 0.00 0.19 0.26 0.18 0.04 0.25 17 6 0.05 0.00 0.10 -0.03 -0.05 -0.07 0.07 0.16 -0.03 18 1 0.04 0.00 0.21 0.01 -0.08 -0.18 -0.10 0.29 -0.02 19 1 0.24 -0.02 0.09 -0.24 -0.03 -0.07 0.16 0.18 -0.05 20 1 -0.08 0.01 0.17 0.06 -0.07 -0.14 0.23 0.22 -0.05 21 1 0.01 -0.12 0.24 0.00 -0.14 0.26 -0.02 -0.05 0.15 22 1 -0.27 -0.19 -0.36 -0.14 0.03 -0.12 0.09 0.14 -0.02 13 14 15 A A A Frequencies -- 294.4442 341.7866 449.7224 Red. masses -- 4.3398 3.8689 3.4261 Frc consts -- 0.2217 0.2663 0.4083 IR Inten -- 15.4915 2.8277 12.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.10 -0.13 0.05 -0.19 -0.05 -0.02 -0.16 2 6 0.10 -0.05 0.03 -0.16 0.05 0.00 -0.08 -0.10 0.19 3 6 -0.05 -0.04 0.09 0.00 -0.05 0.06 0.06 0.08 0.05 4 6 0.07 -0.02 0.02 -0.09 -0.04 0.13 0.08 0.10 0.03 5 1 0.11 -0.06 0.08 -0.16 0.13 -0.20 -0.04 -0.24 0.66 6 1 -0.08 -0.02 0.06 0.02 -0.16 -0.05 -0.06 0.11 -0.06 7 6 -0.04 0.06 0.03 0.05 -0.02 0.02 0.01 -0.07 0.08 8 6 0.02 -0.03 -0.02 -0.06 0.00 0.09 -0.10 0.02 -0.04 9 8 0.15 0.09 -0.09 -0.03 -0.04 -0.01 0.11 -0.06 -0.06 10 8 -0.03 0.19 -0.06 0.07 0.21 0.00 0.01 -0.09 -0.05 11 8 -0.10 0.12 -0.03 0.08 -0.07 -0.04 -0.05 -0.06 -0.01 12 8 -0.06 -0.07 -0.06 0.06 -0.07 -0.02 0.04 0.09 -0.02 13 6 0.04 -0.13 0.13 0.00 -0.08 0.06 0.00 0.12 -0.02 14 1 0.06 -0.13 0.15 -0.03 -0.15 0.06 -0.02 0.10 -0.03 15 1 0.03 -0.30 0.18 -0.02 -0.09 0.09 0.00 0.15 -0.03 16 1 0.13 0.00 0.22 0.01 -0.01 0.10 -0.03 0.09 -0.04 17 6 -0.16 -0.14 0.07 0.13 0.04 -0.04 -0.04 0.00 0.01 18 1 0.04 -0.28 0.08 0.03 0.12 -0.02 -0.07 0.02 0.04 19 1 -0.20 -0.18 0.09 0.19 0.06 -0.05 0.00 0.00 0.01 20 1 -0.37 -0.20 0.12 0.21 0.07 -0.05 -0.02 0.00 0.01 21 1 0.06 0.08 -0.25 -0.13 0.22 -0.59 -0.13 0.04 -0.28 22 1 0.17 -0.09 0.07 0.02 0.01 0.28 0.19 0.19 0.25 16 17 18 A A A Frequencies -- 454.4159 543.9730 570.3492 Red. masses -- 4.8466 4.7252 5.0955 Frc consts -- 0.5896 0.8238 0.9766 IR Inten -- 9.7837 3.8080 12.6665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.13 0.11 -0.01 0.30 0.00 0.09 0.07 0.03 2 6 -0.04 0.08 -0.11 0.11 -0.01 0.12 -0.04 0.25 0.09 3 6 0.09 0.18 -0.06 -0.18 -0.07 0.05 0.00 0.00 0.01 4 6 -0.05 0.18 -0.02 -0.17 -0.05 0.06 0.05 0.00 -0.02 5 1 -0.11 0.10 -0.41 -0.01 -0.35 0.39 0.11 0.45 0.20 6 1 0.13 0.38 0.21 -0.04 -0.07 0.18 -0.06 -0.01 -0.06 7 6 -0.04 -0.17 -0.05 -0.08 0.01 -0.04 0.01 0.01 0.03 8 6 0.03 -0.01 0.03 0.20 0.02 -0.11 -0.24 0.19 0.06 9 8 0.27 -0.12 -0.02 0.08 0.04 0.00 -0.01 0.01 -0.01 10 8 -0.01 0.05 0.03 -0.08 -0.11 0.01 0.09 -0.20 0.05 11 8 -0.07 -0.12 0.07 0.06 -0.10 0.01 0.00 0.01 -0.01 12 8 -0.03 -0.06 0.00 -0.08 0.02 -0.07 -0.01 -0.06 -0.24 13 6 0.00 -0.09 0.01 0.00 0.00 0.00 -0.01 -0.18 0.01 14 1 0.01 -0.08 0.02 0.03 0.02 0.03 0.01 -0.27 0.10 15 1 0.00 -0.12 0.02 0.01 -0.10 0.01 -0.01 -0.40 0.08 16 1 0.02 -0.06 0.03 0.04 0.07 0.04 0.06 0.15 0.21 17 6 -0.06 -0.01 0.02 0.13 0.00 -0.04 0.00 0.00 0.00 18 1 -0.14 0.05 0.03 -0.02 0.10 -0.02 0.01 0.00 0.00 19 1 -0.05 0.02 0.00 0.16 0.04 -0.06 0.01 0.00 0.00 20 1 0.02 -0.01 -0.02 0.23 0.02 -0.07 0.00 0.00 0.00 21 1 -0.17 0.11 0.16 -0.01 0.36 -0.20 0.27 0.04 0.10 22 1 -0.27 0.19 -0.26 -0.10 -0.25 -0.09 0.09 -0.04 -0.01 19 20 21 A A A Frequencies -- 619.8038 666.0080 760.1841 Red. masses -- 4.3457 5.8384 4.0550 Frc consts -- 0.9836 1.5258 1.3806 IR Inten -- 22.7771 32.9823 12.3975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 -0.08 0.12 0.00 -0.04 -0.18 -0.13 2 6 -0.01 0.03 -0.07 -0.06 0.07 0.05 -0.18 0.12 -0.03 3 6 -0.15 0.03 0.00 0.22 -0.02 -0.11 0.00 0.03 0.09 4 6 -0.01 0.02 -0.14 -0.11 -0.06 -0.01 0.08 0.00 -0.03 5 1 -0.02 0.00 -0.05 -0.18 -0.18 0.09 -0.19 -0.11 0.32 6 1 -0.46 -0.02 -0.40 0.17 -0.23 -0.36 -0.03 0.03 0.06 7 6 0.00 0.06 0.41 0.28 -0.06 0.21 -0.08 0.01 -0.14 8 6 0.05 0.00 0.00 0.25 0.05 -0.06 0.29 0.09 -0.03 9 8 0.05 0.06 -0.14 -0.10 -0.17 -0.03 0.02 0.05 0.03 10 8 0.00 0.03 0.02 -0.06 -0.03 0.06 -0.03 0.00 0.12 11 8 -0.01 -0.12 -0.08 -0.04 0.16 -0.06 0.00 -0.04 0.03 12 8 0.00 -0.02 0.04 -0.07 0.00 -0.05 -0.06 0.00 -0.05 13 6 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.01 14 1 0.00 -0.02 -0.01 0.02 -0.02 0.03 0.01 -0.07 0.04 15 1 0.00 0.01 0.00 0.00 -0.11 0.02 -0.01 -0.13 0.02 16 1 -0.01 -0.05 -0.02 0.03 0.07 0.06 0.03 0.10 0.08 17 6 0.08 -0.01 -0.02 -0.12 0.02 0.04 0.00 -0.01 0.00 18 1 -0.10 0.12 0.04 0.17 -0.19 -0.01 -0.07 0.05 0.01 19 1 0.18 0.03 -0.05 -0.19 -0.07 0.07 0.03 0.02 -0.01 20 1 0.17 0.03 -0.05 -0.31 -0.04 0.09 0.05 0.01 -0.01 21 1 0.06 -0.20 0.43 0.02 0.14 -0.11 0.11 -0.38 0.38 22 1 0.09 0.08 0.05 -0.17 0.09 0.06 0.27 0.15 0.35 22 23 24 A A A Frequencies -- 811.2821 904.2410 923.1104 Red. masses -- 1.7719 2.8079 2.9051 Frc consts -- 0.6871 1.3527 1.4585 IR Inten -- 24.0189 37.6778 38.1527 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 0.06 0.03 0.02 0.02 0.03 -0.04 0.07 2 6 -0.02 -0.06 0.11 0.04 0.02 0.00 -0.11 0.16 0.09 3 6 0.00 0.01 -0.04 0.18 0.04 0.02 -0.02 -0.02 -0.04 4 6 0.03 0.01 -0.01 -0.09 -0.08 -0.01 0.09 0.02 0.02 5 1 -0.03 0.25 -0.64 0.06 0.01 0.11 -0.05 0.21 0.09 6 1 -0.02 0.07 0.01 0.16 -0.38 -0.42 -0.01 0.15 0.16 7 6 -0.02 0.03 0.03 0.05 0.11 -0.05 -0.02 0.00 0.03 8 6 0.08 0.01 0.01 -0.02 0.00 -0.02 0.06 0.02 -0.14 9 8 0.00 0.04 -0.01 -0.01 0.13 0.00 0.00 0.01 0.00 10 8 0.00 -0.02 0.05 -0.01 0.00 -0.03 -0.06 -0.02 -0.14 11 8 -0.01 -0.04 0.00 -0.03 -0.18 0.03 0.00 0.01 0.00 12 8 -0.03 0.03 -0.09 0.01 0.00 0.03 0.03 -0.01 0.15 13 6 0.00 0.05 -0.01 0.00 -0.02 0.01 0.00 -0.14 0.04 14 1 0.01 0.02 0.04 -0.01 0.00 -0.02 -0.04 -0.04 -0.10 15 1 0.00 -0.07 0.02 0.00 0.04 -0.01 -0.01 0.24 -0.03 16 1 0.03 0.20 0.09 -0.01 -0.10 -0.04 -0.08 -0.52 -0.22 17 6 0.00 -0.01 0.00 -0.15 -0.02 0.04 0.01 0.00 0.00 18 1 -0.07 0.05 0.02 -0.52 0.27 0.14 0.02 -0.01 -0.01 19 1 0.02 0.01 -0.01 0.02 0.09 -0.02 0.01 0.00 0.00 20 1 0.05 0.01 -0.01 0.16 0.03 -0.04 0.01 0.00 0.00 21 1 -0.04 0.16 -0.59 0.16 0.06 -0.12 0.21 0.18 -0.49 22 1 -0.09 0.04 -0.11 -0.06 0.09 0.15 -0.01 -0.05 -0.16 25 26 27 A A A Frequencies -- 932.3282 971.2269 978.7891 Red. masses -- 1.9706 1.4578 1.3998 Frc consts -- 1.0092 0.8102 0.7901 IR Inten -- 33.2719 67.1224 49.4844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.01 0.00 0.06 -0.08 0.01 -0.04 0.09 2 6 0.01 -0.01 0.11 -0.01 -0.01 0.09 0.03 0.01 -0.09 3 6 0.01 0.06 0.14 -0.01 -0.05 -0.10 -0.01 0.01 -0.03 4 6 -0.07 -0.04 -0.14 0.00 -0.01 0.01 -0.07 -0.03 -0.08 5 1 -0.01 0.21 -0.50 -0.02 0.15 -0.32 0.06 -0.11 0.30 6 1 -0.22 -0.10 -0.30 0.36 0.20 0.56 0.16 0.21 0.38 7 6 -0.03 -0.04 -0.06 0.04 0.03 0.04 0.00 0.00 0.02 8 6 0.00 -0.02 -0.03 0.00 -0.02 -0.01 -0.01 0.01 0.01 9 8 0.01 -0.05 0.02 -0.01 0.03 -0.01 0.00 0.00 0.00 10 8 -0.02 -0.01 -0.05 -0.01 -0.01 -0.02 0.01 0.01 0.02 11 8 0.01 0.04 0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 12 8 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 -0.01 0.01 -0.02 0.00 0.03 0.00 0.01 0.01 0.01 15 1 0.00 0.07 -0.01 0.00 0.02 -0.01 0.00 -0.04 0.00 16 1 -0.02 -0.11 -0.05 0.00 -0.04 -0.02 0.01 0.04 0.02 17 6 0.03 0.01 -0.01 -0.04 -0.01 0.01 0.01 0.00 0.00 18 1 0.16 -0.09 -0.04 -0.13 0.07 0.03 0.03 -0.02 -0.01 19 1 0.00 -0.03 0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 20 1 -0.07 0.00 0.03 0.06 0.00 -0.02 -0.01 -0.01 0.00 21 1 0.16 -0.02 0.14 0.07 -0.16 0.42 0.01 0.16 -0.40 22 1 0.28 0.20 0.50 0.17 0.06 0.27 0.19 0.30 0.57 28 29 30 A A A Frequencies -- 1064.4109 1068.1009 1081.6111 Red. masses -- 1.3082 1.2839 2.9502 Frc consts -- 0.8732 0.8630 2.0335 IR Inten -- 5.4881 7.5749 1.1853 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.04 -0.10 -0.11 2 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.11 -0.09 0.01 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.05 -0.04 4 6 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.16 0.01 0.09 5 1 -0.01 -0.02 -0.02 -0.04 -0.05 -0.01 0.36 0.37 0.04 6 1 -0.01 -0.01 -0.02 -0.02 0.02 0.02 0.05 0.01 -0.01 7 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.01 0.02 8 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.02 0.13 -0.02 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 10 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.04 11 8 0.00 0.00 0.00 0.04 0.01 0.04 -0.05 0.00 0.03 12 8 0.05 0.04 -0.03 0.00 -0.01 0.00 -0.01 0.14 0.01 13 6 -0.13 -0.04 0.04 0.00 0.01 0.00 0.03 -0.18 -0.01 14 1 0.22 0.72 0.10 0.01 0.03 0.01 -0.07 -0.22 -0.11 15 1 0.16 -0.38 -0.21 0.01 -0.02 -0.01 -0.05 0.24 0.02 16 1 0.21 -0.36 -0.11 0.01 0.01 0.00 -0.10 -0.20 -0.08 17 6 0.01 0.00 0.00 -0.07 -0.01 -0.12 0.06 0.01 -0.06 18 1 0.01 -0.01 -0.01 -0.14 0.07 0.30 0.16 -0.09 0.03 19 1 -0.01 0.00 0.00 0.72 -0.20 -0.02 0.15 -0.10 0.01 20 1 0.00 0.00 0.00 -0.38 0.22 0.32 -0.21 0.03 0.11 21 1 -0.03 -0.01 0.00 -0.01 0.02 -0.01 -0.12 -0.15 0.10 22 1 -0.02 0.01 -0.01 0.05 -0.02 0.00 -0.39 0.24 0.02 31 32 33 A A A Frequencies -- 1100.2601 1114.9176 1117.1979 Red. masses -- 3.2787 2.3733 2.3420 Frc consts -- 2.3385 1.7382 1.7223 IR Inten -- 15.2031 54.2648 116.9753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.05 0.00 -0.03 -0.01 0.01 -0.02 -0.01 2 6 0.00 -0.08 -0.02 0.02 -0.02 -0.02 0.00 0.01 0.01 3 6 -0.06 -0.04 0.05 -0.04 0.01 0.01 -0.02 0.01 -0.01 4 6 0.09 0.00 -0.08 -0.03 0.01 0.01 -0.03 0.00 0.02 5 1 -0.20 -0.32 -0.20 0.09 0.10 0.04 0.07 0.11 0.05 6 1 -0.11 0.02 0.04 -0.07 0.05 0.03 -0.02 0.01 0.00 7 6 0.05 -0.01 -0.03 0.01 -0.01 0.00 -0.04 -0.01 0.01 8 6 -0.02 0.07 0.02 0.01 0.08 -0.01 0.01 -0.03 -0.01 9 8 0.00 -0.03 0.00 0.00 -0.02 0.00 0.01 0.02 0.00 10 8 0.02 0.01 0.04 0.01 0.00 0.04 -0.01 0.00 -0.02 11 8 0.14 0.02 -0.05 0.11 -0.02 -0.04 0.15 -0.12 -0.04 12 8 0.00 0.20 0.01 -0.04 -0.11 -0.11 0.02 0.01 0.05 13 6 0.01 -0.21 -0.04 0.05 0.10 0.16 -0.02 -0.01 -0.06 14 1 -0.04 -0.19 -0.08 -0.09 0.15 -0.19 0.05 -0.03 0.09 15 1 -0.06 0.12 0.00 0.06 0.56 -0.03 -0.02 -0.27 0.01 16 1 -0.06 -0.06 -0.01 -0.15 -0.59 -0.28 0.07 0.25 0.12 17 6 -0.15 0.00 0.07 -0.11 0.05 0.04 -0.14 0.18 0.03 18 1 -0.27 0.13 0.02 0.02 -0.02 -0.01 0.52 -0.30 -0.10 19 1 -0.05 0.12 -0.02 -0.06 0.02 0.02 -0.24 -0.13 0.14 20 1 0.23 0.01 -0.10 -0.02 0.01 -0.02 -0.47 -0.01 0.08 21 1 -0.50 0.09 -0.02 -0.15 -0.02 0.00 0.14 -0.02 -0.01 22 1 0.30 -0.18 0.01 -0.05 0.03 0.00 -0.04 -0.01 -0.01 34 35 36 A A A Frequencies -- 1127.7536 1172.6257 1217.5479 Red. masses -- 1.8890 1.4745 2.0867 Frc consts -- 1.4155 1.1945 1.8225 IR Inten -- 6.7725 150.0303 131.6826 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.02 2 6 0.02 0.01 0.01 0.00 0.02 0.00 0.04 -0.04 0.01 3 6 -0.06 0.03 0.02 0.03 0.01 -0.02 0.09 -0.04 -0.02 4 6 -0.08 0.03 0.04 -0.01 -0.02 0.05 0.02 -0.07 0.02 5 1 0.26 0.36 0.14 -0.22 -0.37 -0.08 -0.31 -0.49 -0.27 6 1 -0.20 0.16 -0.01 -0.17 0.20 -0.03 -0.28 0.33 0.01 7 6 0.01 -0.04 0.00 -0.06 -0.02 0.02 -0.08 -0.02 0.02 8 6 0.02 -0.01 -0.02 -0.02 -0.11 0.05 -0.05 0.21 -0.07 9 8 0.01 -0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 10 8 -0.01 0.00 -0.03 0.01 0.01 0.01 0.01 -0.01 0.01 11 8 0.10 0.09 -0.04 0.03 0.02 -0.01 0.01 0.01 0.00 12 8 0.02 -0.04 0.05 -0.01 0.07 -0.06 0.02 -0.08 0.07 13 6 -0.02 0.03 -0.05 0.02 -0.04 0.02 -0.01 0.04 -0.03 14 1 0.05 -0.01 0.11 -0.03 0.06 -0.12 0.06 -0.19 0.26 15 1 -0.01 -0.27 0.02 0.01 0.20 -0.03 -0.06 -0.17 0.11 16 1 0.08 0.21 0.10 -0.08 -0.04 -0.02 0.15 -0.10 -0.05 17 6 -0.09 -0.07 0.04 -0.02 -0.01 0.01 0.00 0.00 0.00 18 1 -0.39 0.20 0.05 -0.02 0.01 -0.02 0.04 -0.02 -0.04 19 1 0.12 0.16 -0.08 0.04 0.05 -0.02 0.03 0.04 -0.02 20 1 0.38 0.04 -0.10 0.07 0.02 -0.02 0.03 0.02 0.00 21 1 0.13 -0.06 0.00 0.74 -0.06 -0.02 -0.03 -0.01 0.01 22 1 -0.23 0.16 0.00 -0.21 0.17 -0.01 -0.23 0.22 0.03 37 38 39 A A A Frequencies -- 1236.4964 1238.1243 1238.8855 Red. masses -- 1.5951 1.0721 1.1725 Frc consts -- 1.4369 0.9683 1.0603 IR Inten -- 193.2842 10.6913 32.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.13 0.03 0.04 0.02 0.00 -0.01 0.06 -0.01 -0.02 4 6 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 5 1 -0.12 -0.21 -0.10 0.03 0.05 0.03 0.06 0.10 0.05 6 1 0.11 -0.16 0.05 -0.01 0.02 -0.01 -0.07 0.10 -0.03 7 6 0.14 0.04 -0.04 -0.02 0.00 0.01 -0.06 -0.02 0.02 8 6 -0.02 0.04 -0.01 0.00 -0.02 0.01 0.01 -0.02 0.01 9 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 -0.02 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 12 8 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 13 6 -0.03 0.01 -0.01 -0.05 0.00 0.02 -0.02 0.00 0.01 14 1 0.02 -0.21 0.20 -0.09 -0.28 0.08 -0.06 -0.08 -0.05 15 1 0.06 0.13 -0.11 0.26 0.27 -0.41 0.13 0.09 -0.19 16 1 0.36 -0.07 0.02 0.60 0.00 0.12 0.19 0.04 0.06 17 6 0.00 0.03 -0.03 0.00 -0.01 0.03 -0.02 -0.02 -0.05 18 1 -0.04 0.05 0.42 -0.06 0.04 -0.33 0.23 -0.17 0.54 19 1 -0.23 -0.38 0.18 0.17 0.15 -0.07 -0.27 -0.02 0.00 20 1 0.07 -0.04 -0.10 -0.16 -0.10 -0.01 0.41 0.40 0.17 21 1 0.33 -0.04 -0.05 -0.05 0.01 0.01 -0.15 0.02 0.03 22 1 -0.13 0.15 -0.04 0.04 -0.04 0.00 0.07 -0.08 0.02 40 41 42 A A A Frequencies -- 1245.6501 1247.7635 1259.5276 Red. masses -- 1.0868 1.2141 1.4655 Frc consts -- 0.9935 1.1137 1.3698 IR Inten -- 29.4153 86.0335 24.9007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.03 0.01 0.00 0.04 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.01 3 6 0.01 -0.02 0.00 0.06 -0.03 -0.01 -0.03 -0.08 0.05 4 6 0.02 -0.02 0.00 0.01 -0.04 0.00 0.08 -0.04 -0.04 5 1 -0.02 -0.02 -0.01 0.11 0.18 0.10 0.06 0.12 0.07 6 1 -0.12 0.11 0.01 -0.21 0.23 -0.03 -0.25 0.17 0.04 7 6 0.00 0.00 -0.01 -0.04 -0.01 0.01 0.09 0.03 -0.04 8 6 0.00 0.02 -0.01 0.01 -0.06 0.02 0.01 -0.07 0.02 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.04 0.01 12 8 0.00 -0.01 0.02 -0.01 0.02 -0.03 0.00 0.01 -0.02 13 6 0.01 -0.01 0.05 -0.01 0.00 -0.03 0.00 -0.01 -0.01 14 1 -0.26 0.06 -0.53 0.16 0.00 0.31 0.05 0.05 0.05 15 1 0.31 -0.19 -0.33 -0.18 0.18 0.18 -0.04 0.10 0.03 16 1 -0.16 0.24 0.13 0.11 -0.13 -0.06 0.01 0.01 0.01 17 6 0.01 0.03 0.00 0.02 0.05 0.00 0.00 -0.01 0.00 18 1 -0.11 0.09 0.08 -0.15 0.13 0.15 0.05 -0.05 -0.06 19 1 0.00 -0.30 0.14 0.02 -0.47 0.22 -0.10 0.20 -0.09 20 1 -0.04 -0.22 -0.21 -0.01 -0.32 -0.33 -0.11 0.14 0.19 21 1 -0.10 0.01 0.01 -0.17 0.02 0.04 -0.27 0.04 0.05 22 1 -0.12 0.13 0.01 0.02 -0.02 0.02 -0.50 0.61 0.01 43 44 45 A A A Frequencies -- 1281.0292 1331.9952 1335.5246 Red. masses -- 1.3328 1.3723 1.2849 Frc consts -- 1.2887 1.4345 1.3503 IR Inten -- 114.1014 6.5468 97.0636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.08 0.05 0.03 0.05 -0.02 -0.01 2 6 -0.01 -0.03 -0.01 -0.03 -0.08 -0.03 0.01 0.05 0.02 3 6 0.00 0.01 -0.01 0.01 -0.03 0.01 0.01 0.01 -0.01 4 6 -0.05 -0.01 0.04 0.06 -0.01 -0.02 -0.03 0.00 0.01 5 1 0.06 0.08 0.03 0.18 0.26 0.11 -0.08 -0.12 -0.04 6 1 -0.51 0.57 -0.02 0.02 -0.02 0.02 0.06 -0.06 -0.01 7 6 0.12 0.04 -0.05 0.00 0.00 0.00 -0.05 -0.01 0.02 8 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 -0.04 0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 10 8 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.00 11 8 -0.03 -0.04 0.01 -0.01 0.00 0.00 0.06 0.01 -0.02 12 8 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 0.02 -0.01 13 6 0.00 0.00 0.00 0.00 0.06 0.01 0.00 0.03 0.00 14 1 -0.01 0.02 -0.04 -0.20 -0.44 -0.04 -0.08 -0.20 -0.01 15 1 0.01 -0.01 -0.01 0.09 -0.50 0.00 0.04 -0.22 0.01 16 1 -0.03 0.03 0.01 -0.02 -0.41 -0.26 -0.01 -0.18 -0.12 17 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.07 -0.02 -0.02 18 1 -0.07 0.05 0.00 0.05 -0.04 -0.02 -0.38 0.30 0.14 19 1 -0.17 0.10 -0.04 0.06 -0.01 0.00 -0.50 0.07 -0.02 20 1 -0.19 0.06 0.16 0.05 0.00 -0.03 -0.44 0.03 0.26 21 1 0.18 -0.02 -0.02 0.32 0.01 -0.02 -0.20 0.00 0.02 22 1 0.28 -0.39 0.02 -0.02 0.06 -0.01 -0.01 0.00 0.01 46 47 48 A A A Frequencies -- 1339.3658 1779.0925 1795.1221 Red. masses -- 1.6810 9.9964 10.5827 Frc consts -- 1.7767 18.6420 20.0925 IR Inten -- 56.5509 31.0191 67.7120 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.06 -0.03 0.31 0.16 0.04 0.49 0.11 0.03 2 6 0.03 0.11 0.04 -0.31 -0.18 -0.06 -0.38 -0.20 -0.07 3 6 -0.02 0.03 0.00 -0.16 0.45 -0.13 0.11 -0.30 0.09 4 6 -0.08 0.00 0.02 0.15 -0.46 0.13 -0.20 0.33 -0.07 5 1 -0.18 -0.26 -0.08 -0.11 0.11 0.07 -0.14 0.10 0.01 6 1 -0.13 0.15 -0.02 0.18 0.07 -0.12 -0.13 -0.08 0.08 7 6 0.06 0.02 -0.02 -0.02 0.14 0.00 0.02 -0.11 0.00 8 6 0.00 -0.08 0.03 -0.02 -0.02 -0.11 -0.07 -0.07 -0.27 9 8 0.00 0.00 0.00 0.03 -0.12 0.00 -0.02 0.09 0.00 10 8 0.00 0.00 -0.01 0.02 0.03 0.09 0.06 0.05 0.20 11 8 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.04 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 13 6 0.01 0.05 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 14 1 -0.13 -0.30 -0.02 0.00 0.01 0.00 0.00 0.02 -0.01 15 1 0.05 -0.32 0.01 0.00 0.00 -0.01 0.01 0.02 -0.01 16 1 -0.02 -0.27 -0.17 0.00 0.02 0.01 0.01 0.04 0.02 17 6 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 -0.19 -0.09 0.01 -0.01 0.00 -0.01 0.01 0.00 19 1 0.31 -0.04 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.27 -0.02 -0.16 0.01 0.01 0.00 -0.01 0.00 0.00 21 1 -0.41 -0.01 0.04 -0.15 0.11 0.08 0.08 0.19 0.07 22 1 0.03 -0.09 0.02 -0.22 0.01 0.14 0.03 0.17 -0.10 49 50 51 A A A Frequencies -- 1815.4022 1830.5123 2670.1842 Red. masses -- 12.3653 12.0458 1.0914 Frc consts -- 24.0105 23.7811 4.5846 IR Inten -- 539.8315 398.7060 63.5450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.25 0.07 0.02 0.00 0.00 0.00 2 6 0.05 0.04 0.02 -0.23 -0.21 -0.10 0.00 0.00 0.00 3 6 0.14 -0.19 0.01 0.05 -0.09 0.02 0.00 0.00 0.00 4 6 -0.03 0.12 -0.04 -0.07 0.09 -0.02 0.00 0.00 0.00 5 1 0.02 0.00 -0.03 -0.14 0.02 0.08 -0.01 0.00 0.00 6 1 -0.11 0.02 0.10 -0.07 0.01 0.01 0.00 0.00 0.00 7 6 -0.24 0.73 0.00 -0.05 0.14 0.00 0.00 0.00 0.00 8 6 -0.05 -0.05 -0.14 0.21 0.25 0.63 0.00 0.00 0.00 9 8 0.10 -0.47 0.01 0.02 -0.08 0.00 0.00 0.00 0.00 10 8 0.03 0.02 0.09 -0.13 -0.10 -0.41 0.00 0.00 0.00 11 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.09 0.01 -0.01 14 1 0.00 0.01 -0.02 0.00 -0.04 0.02 0.54 -0.21 -0.31 15 1 0.01 0.01 -0.01 -0.02 -0.05 0.03 0.56 0.11 0.47 16 1 -0.01 0.02 0.01 -0.01 -0.09 -0.04 -0.05 -0.01 0.02 17 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 -0.05 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 19 1 0.05 0.03 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 20 1 0.06 0.03 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 21 1 0.02 0.00 -0.02 0.06 0.07 0.07 0.00 0.00 0.00 22 1 0.09 0.00 -0.04 0.01 0.08 -0.03 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2672.5704 2686.2189 2689.8086 Red. masses -- 1.0907 1.0916 1.0918 Frc consts -- 4.5900 4.6407 4.6540 IR Inten -- 61.4370 65.4079 64.1987 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 -0.04 -0.04 0.04 -0.02 -0.02 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 14 1 0.01 0.00 0.00 0.43 -0.17 -0.19 0.01 0.00 0.00 15 1 0.01 0.00 0.01 -0.35 -0.06 -0.23 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.11 0.38 -0.64 0.00 0.00 -0.01 17 6 0.02 -0.02 0.08 0.00 0.00 0.00 0.03 0.08 0.02 18 1 0.05 0.04 0.04 0.01 0.01 0.00 -0.46 -0.61 0.02 19 1 -0.02 -0.29 -0.56 0.00 0.00 0.00 -0.01 -0.19 -0.49 20 1 -0.26 0.52 -0.50 0.00 0.01 -0.01 0.14 -0.21 0.27 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.02 -0.02 55 56 57 A A A Frequencies -- 2695.7462 2720.2979 2723.9876 Red. masses -- 1.0697 1.0734 1.0702 Frc consts -- 4.5803 4.6801 4.6789 IR Inten -- 49.2981 64.9512 224.0992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 0.01 3 6 -0.04 -0.04 0.04 0.02 0.02 -0.01 -0.01 -0.01 0.01 4 6 0.01 0.02 -0.01 0.04 0.03 -0.03 -0.02 -0.03 0.02 5 1 -0.04 0.02 0.01 0.20 -0.11 -0.05 0.45 -0.25 -0.12 6 1 0.56 0.53 -0.51 -0.18 -0.18 0.17 0.12 0.12 -0.11 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.03 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.04 0.02 0.05 0.50 0.20 0.06 0.58 0.23 22 1 -0.23 -0.20 0.20 -0.46 -0.42 0.41 0.33 0.30 -0.29 58 59 60 A A A Frequencies -- 2738.8660 2754.5809 2756.7621 Red. masses -- 1.0760 1.0226 1.0223 Frc consts -- 4.7554 4.5716 4.5775 IR Inten -- 238.8458 20.0895 23.9803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.03 0.01 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 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.69 -0.38 -0.18 0.04 -0.02 -0.01 -0.02 0.01 0.01 6 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 14 1 0.03 -0.01 -0.02 -0.47 0.16 0.25 0.02 -0.01 -0.01 15 1 -0.02 0.00 -0.02 0.40 0.06 0.32 -0.02 0.00 -0.02 16 1 -0.01 -0.02 0.03 0.10 0.31 -0.56 -0.01 -0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 18 1 0.01 0.01 0.00 0.02 0.03 0.00 0.37 0.52 0.00 19 1 0.00 -0.01 -0.02 0.00 -0.01 -0.03 -0.03 -0.24 -0.51 20 1 0.01 -0.01 0.01 0.01 -0.02 0.02 0.16 -0.34 0.35 21 1 -0.05 -0.51 -0.21 0.00 -0.03 -0.01 0.00 0.02 0.01 22 1 -0.10 -0.09 0.09 -0.01 -0.01 0.01 0.01 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 170.05791 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1140.691183627.910924335.04760 X 0.99984 0.01298 -0.01240 Y -0.01294 0.99991 0.00341 Z 0.01245 -0.00324 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07593 0.02387 0.01998 Rotational constants (GHZ): 1.58215 0.49746 0.41631 Zero-point vibrational energy 411095.1 (Joules/Mol) 98.25410 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 31.13 48.08 50.32 63.97 75.82 (Kelvin) 143.88 166.72 184.94 232.55 259.72 318.66 381.15 423.64 491.75 647.05 653.80 782.65 820.60 891.76 958.24 1093.73 1167.25 1301.00 1328.15 1341.41 1397.38 1408.26 1531.45 1536.76 1556.20 1583.03 1604.12 1607.40 1622.58 1687.14 1751.78 1779.04 1781.38 1782.48 1792.21 1795.25 1812.18 1843.11 1916.44 1921.52 1927.05 2559.71 2582.78 2611.96 2633.70 3841.79 3845.23 3864.87 3870.03 3878.57 3913.90 3919.21 3940.61 3963.22 3966.36 Zero-point correction= 0.156578 (Hartree/Particle) Thermal correction to Energy= 0.170758 Thermal correction to Enthalpy= 0.171702 Thermal correction to Gibbs Free Energy= 0.111880 Sum of electronic and zero-point Energies= -0.067766 Sum of electronic and thermal Energies= -0.053586 Sum of electronic and thermal Enthalpies= -0.052642 Sum of electronic and thermal Free Energies= -0.112464 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.152 46.814 125.907 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.301 Rotational 0.889 2.981 31.262 Vibrational 105.375 40.852 53.344 Vibration 1 0.593 1.985 6.478 Vibration 2 0.594 1.983 5.615 Vibration 3 0.594 1.982 5.525 Vibration 4 0.595 1.980 5.050 Vibration 5 0.596 1.977 4.714 Vibration 6 0.604 1.949 3.454 Vibration 7 0.608 1.936 3.168 Vibration 8 0.611 1.925 2.968 Vibration 9 0.622 1.889 2.531 Vibration 10 0.629 1.866 2.323 Vibration 11 0.648 1.808 1.947 Vibration 12 0.671 1.737 1.629 Vibration 13 0.689 1.684 1.448 Vibration 14 0.721 1.592 1.204 Vibration 15 0.809 1.362 0.797 Vibration 16 0.813 1.351 0.783 Vibration 17 0.899 1.153 0.557 Vibration 18 0.926 1.095 0.504 Vibration 19 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.346027D-51 -51.460890 -118.493078 Total V=0 0.362892D+21 20.559778 47.340638 Vib (Bot) 0.261821D-65 -65.581996 -151.008126 Vib (Bot) 1 0.957218D+01 0.981011 2.258861 Vib (Bot) 2 0.619441D+01 0.792000 1.823647 Vib (Bot) 3 0.591839D+01 0.772204 1.778065 Vib (Bot) 4 0.465203D+01 0.667643 1.537305 Vib (Bot) 5 0.392189D+01 0.593496 1.366575 Vib (Bot) 6 0.205228D+01 0.312236 0.718951 Vib (Bot) 7 0.176529D+01 0.246815 0.568313 Vib (Bot) 8 0.158657D+01 0.200459 0.461574 Vib (Bot) 9 0.125014D+01 0.096959 0.223256 Vib (Bot) 10 0.111247D+01 0.046287 0.106580 Vib (Bot) 11 0.892532D+00 -0.049376 -0.113692 Vib (Bot) 12 0.731417D+00 -0.135835 -0.312772 Vib (Bot) 13 0.647889D+00 -0.188499 -0.434036 Vib (Bot) 14 0.542663D+00 -0.265470 -0.611266 Vib (Bot) 15 0.381404D+00 -0.418615 -0.963896 Vib (Bot) 16 0.376024D+00 -0.424784 -0.978102 Vib (Bot) 17 0.290160D+00 -0.537363 -1.237324 Vib (Bot) 18 0.269751D+00 -0.569037 -1.310256 Vib (Bot) 19 0.235996D+00 -0.627096 -1.443942 Vib (V=0) 0.274582D+07 6.438672 14.825589 Vib (V=0) 1 0.100852D+02 1.003686 2.311072 Vib (V=0) 2 0.671455D+01 0.827017 1.904278 Vib (V=0) 3 0.643948D+01 0.808851 1.862447 Vib (V=0) 4 0.517883D+01 0.714231 1.644579 Vib (V=0) 5 0.445364D+01 0.648715 1.493721 Vib (V=0) 6 0.261231D+01 0.417025 0.960234 Vib (V=0) 7 0.233473D+01 0.368237 0.847897 Vib (V=0) 8 0.216349D+01 0.335155 0.771723 Vib (V=0) 9 0.184642D+01 0.266331 0.613250 Vib (V=0) 10 0.171966D+01 0.235444 0.542129 Vib (V=0) 11 0.152304D+01 0.182712 0.420709 Vib (V=0) 12 0.138599D+01 0.141759 0.326411 Vib (V=0) 13 0.131839D+01 0.120044 0.276410 Vib (V=0) 14 0.123789D+01 0.092682 0.213409 Vib (V=0) 15 0.112886D+01 0.052641 0.121211 Vib (V=0) 16 0.112561D+01 0.051390 0.118329 Vib (V=0) 17 0.107809D+01 0.032657 0.075195 Vib (V=0) 18 0.106812D+01 0.028622 0.065904 Vib (V=0) 19 0.105290D+01 0.022385 0.051544 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.871667D+08 7.940350 18.283333 Rotational 0.151620D+07 6.180756 14.231716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000134350 -0.001756695 0.000497792 2 6 0.000288717 0.000572950 -0.000420753 3 6 0.000318086 0.000357900 -0.000206259 4 6 0.000540419 0.000780289 -0.000258975 5 1 -0.000000790 -0.000000209 0.000000897 6 1 0.000000954 -0.000000774 0.000000378 7 6 -0.000005313 -0.000006673 0.000000285 8 6 -0.001013939 0.000054098 0.000387907 9 8 0.000000635 0.000002293 0.000000997 10 8 -0.000000995 -0.000001316 0.000001270 11 8 0.000001707 0.000005553 -0.000004874 12 8 0.000003962 -0.000003318 -0.000001668 13 6 -0.000001790 0.000000775 -0.000000386 14 1 0.000000162 0.000000249 -0.000000748 15 1 0.000000246 -0.000001432 0.000001246 16 1 -0.000000819 -0.000000365 -0.000000233 17 6 0.000002095 -0.000000477 0.000002383 18 1 -0.000000481 0.000000136 0.000001596 19 1 0.000001342 -0.000002330 -0.000000673 20 1 -0.000000067 0.000000530 -0.000000029 21 1 0.000001893 -0.000000996 -0.000000280 22 1 -0.000001672 -0.000000188 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001756695 RMS 0.000310473 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001146487 RMS 0.000230184 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 --- 0.00017 0.00034 0.00094 0.00363 0.00777 Eigenvalues --- 0.01557 0.01613 0.02081 0.02207 0.02470 Eigenvalues --- 0.02849 0.03248 0.03906 0.05045 0.05505 Eigenvalues --- 0.06014 0.06021 0.06046 0.06050 0.10324 Eigenvalues --- 0.10592 0.10839 0.11121 0.11306 0.11433 Eigenvalues --- 0.13178 0.13420 0.14028 0.14302 0.14374 Eigenvalues --- 0.14909 0.14974 0.17892 0.18281 0.21583 Eigenvalues --- 0.21716 0.23863 0.25847 0.25883 0.26128 Eigenvalues --- 0.26275 0.26293 0.26468 0.26904 0.27685 Eigenvalues --- 0.27718 0.34041 0.36107 0.36235 0.40476 Eigenvalues --- 0.42210 0.50187 0.50318 0.62403 0.73768 Eigenvalues --- 0.91601 0.923771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 67.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00580994 RMS(Int)= 0.00003849 Iteration 2 RMS(Cart)= 0.00003956 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 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 2.52484 -0.00038 0.00000 -0.00001 -0.00001 2.52483 R2 2.77827 -0.00052 0.00000 0.00001 0.00001 2.77828 R3 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 R4 5.89784 -0.00032 0.00000 0.00000 0.00000 5.89784 R5 2.06888 0.00000 0.00000 0.00000 0.00000 2.06888 R6 2.80334 -0.00002 0.00000 -0.00001 -0.00001 2.80333 R7 2.52779 -0.00034 0.00000 -0.00001 -0.00001 2.52779 R8 2.08190 0.00000 0.00000 0.00000 0.00000 2.08190 R9 2.78986 0.00000 0.00000 0.00000 0.00000 2.78986 R10 5.95678 0.00115 0.00000 0.00000 0.00000 5.95678 R11 2.07769 0.00000 0.00000 -0.00001 -0.00001 2.07768 R12 2.28454 0.00000 0.00000 -0.00002 -0.00002 2.28452 R13 2.61179 0.00001 0.00000 0.00004 0.00004 2.61183 R14 2.27972 0.00000 0.00000 0.00001 0.00001 2.27973 R15 2.60613 0.00000 0.00000 -0.00001 -0.00001 2.60613 R16 2.74501 0.00000 0.00000 0.00001 0.00001 2.74502 R17 2.74849 0.00000 0.00000 0.00001 0.00001 2.74849 R18 2.06951 0.00000 0.00000 0.00001 0.00001 2.06952 R19 2.07006 0.00000 0.00000 0.00004 0.00004 2.07010 R20 2.06922 0.00000 0.00000 -0.00001 -0.00001 2.06921 R21 2.06875 0.00000 0.00000 0.00000 0.00000 2.06876 R22 2.06778 0.00000 0.00000 0.00004 0.00004 2.06782 R23 2.07033 0.00000 0.00000 -0.00012 -0.00012 2.07021 A1 2.17683 0.00109 0.00000 0.00000 0.00000 2.17683 A2 2.10844 -0.00054 0.00000 0.00002 0.00002 2.10846 A3 1.99771 -0.00055 0.00000 -0.00002 -0.00002 1.99769 A4 2.13929 0.00005 0.00000 0.00003 0.00003 2.13932 A5 2.16788 -0.00010 0.00000 -0.00003 -0.00003 2.16785 A6 1.97557 0.00005 0.00000 0.00000 0.00000 1.97557 A7 2.14110 0.00000 0.00000 0.00000 0.00000 2.14110 A8 2.16077 0.00000 0.00000 0.00000 0.00000 2.16077 A9 1.98110 0.00000 0.00000 0.00000 0.00000 1.98110 A10 2.15451 -0.00067 0.00000 -0.00004 -0.00004 2.15447 A11 2.00768 0.00034 0.00000 0.00000 0.00000 2.00768 A12 2.12086 0.00034 0.00000 0.00004 0.00004 2.12090 A13 2.23404 0.00000 0.00000 0.00004 0.00004 2.23408 A14 1.92844 0.00000 0.00000 0.00004 0.00004 1.92848 A15 2.12066 0.00000 0.00000 -0.00008 -0.00008 2.12058 A16 2.24556 0.00000 0.00000 -0.00003 -0.00003 2.24553 A17 1.90267 0.00000 0.00000 0.00001 0.00001 1.90268 A18 2.13435 0.00000 0.00000 0.00001 0.00001 2.13436 A19 2.03435 0.00000 0.00000 -0.00027 -0.00027 2.03408 A20 2.04130 0.00000 0.00000 0.00012 0.00012 2.04141 A21 1.88639 0.00000 0.00000 -0.00038 -0.00038 1.88601 A22 1.93307 0.00000 0.00000 0.00024 0.00024 1.93331 A23 1.79575 0.00000 0.00000 0.00017 0.00017 1.79592 A24 1.93588 0.00000 0.00000 0.00002 0.00002 1.93590 A25 1.95295 0.00000 0.00000 0.00001 0.00001 1.95295 A26 1.95416 0.00000 0.00000 -0.00006 -0.00006 1.95410 A27 1.79293 0.00000 0.00000 -0.00031 -0.00031 1.79261 A28 1.89839 0.00000 0.00000 0.00104 0.00104 1.89943 A29 1.92450 0.00000 0.00000 -0.00078 -0.00078 1.92372 A30 1.95596 0.00000 0.00000 0.00004 0.00004 1.95600 A31 1.95466 0.00000 0.00000 0.00013 0.00013 1.95479 A32 1.93210 0.00000 0.00000 -0.00012 -0.00012 1.93198 D1 3.12556 0.00004 0.00000 -0.00003 -0.00003 3.12553 D2 0.01826 0.00003 0.00000 -0.00001 -0.00001 0.01825 D3 0.00691 -0.00005 0.00000 -0.00003 -0.00003 0.00688 D4 -3.10039 -0.00006 0.00000 -0.00001 -0.00001 -3.10040 D5 0.90048 -0.00017 0.00000 0.00012 0.00012 0.90061 D6 -2.25853 -0.00009 0.00000 0.00016 0.00016 -2.25837 D7 -2.26275 -0.00009 0.00000 0.00012 0.00012 -2.26263 D8 0.86142 -0.00001 0.00000 0.00016 0.00016 0.86158 D9 1.78832 0.00001 0.00000 0.00022 0.00022 1.78853 D10 -1.39065 0.00000 0.00000 0.00018 0.00018 -1.39047 D11 -1.32184 0.00000 0.00000 0.00024 0.00024 -1.32160 D12 1.78238 0.00000 0.00000 0.00020 0.00020 1.78258 D13 -0.01860 0.00004 0.00000 0.00003 0.00003 -0.01857 D14 3.14150 -0.00004 0.00000 -0.00001 -0.00001 3.14150 D15 -3.13636 0.00004 0.00000 0.00005 0.00005 -3.13631 D16 0.02375 -0.00004 0.00000 0.00001 0.00001 0.02376 D17 2.78604 0.00000 0.00000 -0.00038 -0.00038 2.78566 D18 -0.36640 0.00000 0.00000 -0.00017 -0.00017 -0.36657 D19 -0.33367 0.00000 0.00000 -0.00037 -0.00037 -0.33404 D20 2.79708 0.00000 0.00000 -0.00016 -0.00016 2.79692 D21 3.12651 0.00000 0.00000 0.00052 0.00052 3.12703 D22 -0.02510 0.00000 0.00000 0.00071 0.00071 -0.02440 D23 3.13381 0.00000 0.00000 -0.00003 -0.00003 3.13378 D24 -0.04230 0.00000 0.00000 -0.00007 -0.00007 -0.04237 D25 2.92272 0.00000 0.00000 0.01479 0.01479 2.93750 D26 -1.28495 0.00000 0.00000 0.01514 0.01514 -1.26981 D27 0.83676 0.00000 0.00000 0.01517 0.01517 0.85193 D28 -1.43581 0.00000 0.00000 -0.00503 -0.00503 -1.44084 D29 0.68816 0.00000 0.00000 -0.00510 -0.00510 0.68306 D30 2.77918 0.00000 0.00000 -0.00496 -0.00496 2.77422 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.028465 0.001800 NO RMS Displacement 0.005810 0.001200 NO Predicted change in Energy=-7.165756D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H10O4|JJR115|27-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||op t of product real jjr115 extension||0,1|C,-0.7766287921,2.1849859435,- 0.064998351|C,-2.00981507,1.7228281624,0.1603853543|C,0.6256081164,0.2 020239869,-0.5341333088|C,0.4523286945,1.3878140336,0.0601622389|H,-2. 9008296217,2.3526160286,0.0706232737|H,-0.1533866156,-0.2735167842,-1. 1511882999|C,1.8535484821,-0.6079121166,-0.4087390131|C,-2.3150598231, 0.3370838626,0.5930488262|O,1.9872049955,-1.7928061463,-0.6078931402|O ,-2.6055303224,-0.0620277048,1.6938105748|O,2.9187153998,0.18455798,-0 .0245365718|O,-2.2673988362,-0.4970194106,-0.5041909013|C,-2.532379593 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File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 14:29:22 2018.