Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4832. 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 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\3rd year lab\Comp\Extenstion\8prod.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=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; 1/11=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; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.95046 -1.16099 0. C -0.73696 -0.49269 0.0726 C 0.4782 -1.15942 0.01988 H -1.96832 -2.27002 -0.10443 H 0.49917 -2.26833 -0.08581 C -3.23728 -0.48515 0.06829 H -3.63893 -0.47762 1.11221 H -3.22745 0.58212 -0.23158 H -4.03628 -0.97934 -0.52407 C 1.76374 -0.48358 0.10935 H 2.54496 -0.92567 -0.54623 H 1.7459 0.60374 -0.10209 H 2.19969 -0.56852 1.13548 O -0.73275 -3.89776 -0.23466 H -0.73862 -4.55093 0.47428 H -0.72702 -4.40397 -1.05523 H -0.73847 0.60671 0.17505 Add virtual bond connecting atoms O14 and H4 Dist= 3.87D+00. Add virtual bond connecting atoms O14 and H5 Dist= 3.87D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 estimate D2E/DX2 ! ! R2 R(1,4) 1.1141 estimate D2E/DX2 ! ! R3 R(1,6) 1.4551 estimate D2E/DX2 ! ! R4 R(2,3) 1.3871 estimate D2E/DX2 ! ! R5 R(2,17) 1.1042 estimate D2E/DX2 ! ! R6 R(3,5) 1.1141 estimate D2E/DX2 ! ! R7 R(3,10) 1.4551 estimate D2E/DX2 ! ! R8 R(4,14) 2.0477 estimate D2E/DX2 ! ! R9 R(5,14) 2.0481 estimate D2E/DX2 ! ! R10 R(6,7) 1.1185 estimate D2E/DX2 ! ! R11 R(6,8) 1.1086 estimate D2E/DX2 ! ! R12 R(6,9) 1.1106 estimate D2E/DX2 ! ! R13 R(10,11) 1.1115 estimate D2E/DX2 ! ! R14 R(10,12) 1.1078 estimate D2E/DX2 ! ! R15 R(10,13) 1.1181 estimate D2E/DX2 ! ! R16 R(14,15) 0.964 estimate D2E/DX2 ! ! R17 R(14,16) 0.9642 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.8996 estimate D2E/DX2 ! ! A2 A(2,1,6) 123.1872 estimate D2E/DX2 ! ! A3 A(4,1,6) 116.9097 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.1942 estimate D2E/DX2 ! ! A5 A(1,2,17) 118.9027 estimate D2E/DX2 ! ! A6 A(3,2,17) 118.903 estimate D2E/DX2 ! ! A7 A(2,3,5) 119.9022 estimate D2E/DX2 ! ! A8 A(2,3,10) 123.2563 estimate D2E/DX2 ! ! A9 A(5,3,10) 116.8387 estimate D2E/DX2 ! ! A10 A(1,4,14) 141.9617 estimate D2E/DX2 ! ! A11 A(3,5,14) 141.9444 estimate D2E/DX2 ! ! A12 A(1,6,7) 111.376 estimate D2E/DX2 ! ! A13 A(1,6,8) 115.2519 estimate D2E/DX2 ! ! A14 A(1,6,9) 113.8606 estimate D2E/DX2 ! ! A15 A(7,6,8) 104.4262 estimate D2E/DX2 ! ! A16 A(7,6,9) 104.0302 estimate D2E/DX2 ! ! A17 A(8,6,9) 106.8858 estimate D2E/DX2 ! ! A18 A(3,10,11) 113.5738 estimate D2E/DX2 ! ! A19 A(3,10,12) 115.4606 estimate D2E/DX2 ! ! A20 A(3,10,13) 111.4446 estimate D2E/DX2 ! ! A21 A(11,10,12) 106.8047 estimate D2E/DX2 ! ! A22 A(11,10,13) 103.711 estimate D2E/DX2 ! ! A23 A(12,10,13) 104.8325 estimate D2E/DX2 ! ! A24 A(4,14,5) 74.0918 estimate D2E/DX2 ! ! A25 A(4,14,15) 119.2204 estimate D2E/DX2 ! ! A26 A(4,14,16) 118.3635 estimate D2E/DX2 ! ! A27 A(5,14,15) 119.2923 estimate D2E/DX2 ! ! A28 A(5,14,16) 118.4224 estimate D2E/DX2 ! ! A29 A(15,14,16) 105.6755 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -0.0103 estimate D2E/DX2 ! ! D2 D(4,1,2,17) 179.9455 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 179.2834 estimate D2E/DX2 ! ! D4 D(6,1,2,17) -0.7608 estimate D2E/DX2 ! ! D5 D(2,1,4,14) 0.5839 estimate D2E/DX2 ! ! D6 D(6,1,4,14) -178.7533 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -94.6009 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 24.112 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 148.1537 estimate D2E/DX2 ! ! D10 D(4,1,6,7) 84.7124 estimate D2E/DX2 ! ! D11 D(4,1,6,8) -156.5746 estimate D2E/DX2 ! ! D12 D(4,1,6,9) -32.5329 estimate D2E/DX2 ! ! D13 D(1,2,3,5) 0.1036 estimate D2E/DX2 ! ! D14 D(1,2,3,10) -179.2696 estimate D2E/DX2 ! ! D15 D(17,2,3,5) -179.8521 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 0.7746 estimate D2E/DX2 ! ! D17 D(2,3,5,14) -0.8049 estimate D2E/DX2 ! ! D18 D(10,3,5,14) 178.6077 estimate D2E/DX2 ! ! D19 D(2,3,10,11) -142.7398 estimate D2E/DX2 ! ! D20 D(2,3,10,12) -18.8828 estimate D2E/DX2 ! ! D21 D(2,3,10,13) 100.5656 estimate D2E/DX2 ! ! D22 D(5,3,10,11) 37.8691 estimate D2E/DX2 ! ! D23 D(5,3,10,12) 161.7261 estimate D2E/DX2 ! ! D24 D(5,3,10,13) -78.8254 estimate D2E/DX2 ! ! D25 D(1,4,14,5) -0.7709 estimate D2E/DX2 ! ! D26 D(1,4,14,15) 114.2853 estimate D2E/DX2 ! ! D27 D(1,4,14,16) -114.8861 estimate D2E/DX2 ! ! D28 D(3,5,14,4) 0.8998 estimate D2E/DX2 ! ! D29 D(3,5,14,15) -114.07 estimate D2E/DX2 ! ! D30 D(3,5,14,16) 114.9438 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 86 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950464 -1.160991 0.000000 2 6 0 -0.736964 -0.492691 0.072599 3 6 0 0.478200 -1.159420 0.019880 4 1 0 -1.968315 -2.270019 -0.104434 5 1 0 0.499171 -2.268330 -0.085808 6 6 0 -3.237278 -0.485155 0.068289 7 1 0 -3.638933 -0.477620 1.112205 8 1 0 -3.227453 0.582123 -0.231581 9 1 0 -4.036276 -0.979337 -0.524068 10 6 0 1.763739 -0.483585 0.109352 11 1 0 2.544964 -0.925673 -0.546228 12 1 0 1.745897 0.603737 -0.102091 13 1 0 2.199687 -0.568522 1.135480 14 8 0 -0.732754 -3.897759 -0.234657 15 1 0 -0.738615 -4.550926 0.474284 16 1 0 -0.727015 -4.403975 -1.055225 17 1 0 -0.738473 0.606708 0.175048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387255 0.000000 3 C 2.428746 1.387058 0.000000 4 H 1.114077 2.169438 2.689669 0.000000 5 H 2.689661 2.169335 1.114132 2.467557 0.000000 6 C 1.455097 2.500329 3.776474 2.196779 4.143007 7 H 2.134227 3.082601 4.313793 2.735666 4.665381 8 H 2.173195 2.729521 4.102203 3.120306 4.694045 9 H 2.158300 3.387963 4.550693 2.473543 4.735383 10 C 3.777054 2.500990 1.455118 4.143100 2.196027 11 H 4.534602 3.367710 2.155604 4.729919 2.489977 12 H 4.097288 2.719792 2.175007 4.696153 3.131032 13 H 4.343281 3.124002 2.134770 4.669552 2.696784 14 O 3.004627 3.418905 3.004946 2.047708 2.048129 15 H 3.631141 4.078066 3.631726 2.655111 2.656325 16 H 3.623158 4.070655 3.624297 2.645486 2.646560 17 H 2.150424 1.104163 2.150251 3.141048 3.140964 6 7 8 9 10 6 C 0.000000 7 H 1.118546 0.000000 8 H 1.108648 1.760151 0.000000 9 H 1.110631 1.756983 1.782667 0.000000 10 C 5.001186 5.494963 5.115072 5.855524 0.000000 11 H 5.831467 6.418079 5.974383 6.581496 1.111548 12 H 5.103601 5.624966 4.975082 6.009801 1.107834 13 H 5.541339 5.839374 5.713728 6.466073 1.118125 14 O 4.243852 4.685858 5.127658 4.417488 4.243513 15 H 4.789430 5.040894 5.748109 4.962612 4.789386 16 H 4.787573 5.347269 5.638418 4.791814 4.788481 17 H 2.729027 3.235228 2.522097 3.725561 2.730223 11 12 13 14 15 11 H 0.000000 12 H 1.781814 0.000000 13 H 1.753544 1.764001 0.000000 14 O 4.435517 5.140501 4.643308 0.000000 15 H 4.996578 5.751135 4.993029 0.963981 0.000000 16 H 4.802448 5.665769 5.298629 0.964168 1.536596 17 H 3.694508 2.499782 3.307020 4.523065 5.166307 16 17 16 H 0.000000 17 H 5.159520 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214983 -0.236572 -0.012638 2 6 0 0.001370 -0.908599 -0.013333 3 6 0 -1.213761 -0.239729 -0.012336 4 1 0 1.232958 0.877359 -0.011409 5 1 0 -1.234597 0.874208 -0.012676 6 6 0 2.501644 -0.915992 0.001573 7 1 0 2.895004 -1.022423 1.043247 8 1 0 2.494878 -1.950065 -0.398111 9 1 0 3.305005 -0.368017 -0.534930 10 6 0 -2.499540 -0.920847 0.002478 11 1 0 -3.275817 -0.418555 -0.614479 12 1 0 -2.479329 -1.983254 -0.310857 13 1 0 -2.943674 -0.933437 1.028534 14 8 0 -0.002564 2.510263 0.003299 15 1 0 -0.002746 3.093340 0.770946 16 1 0 -0.002111 3.091930 -0.765650 17 1 0 0.002764 -2.012759 -0.015472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9462962 2.0687775 1.2409588 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.295985454489 -0.447056631454 -0.023882647520 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 0.002588822816 -1.717003498621 -0.025195373224 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 -2.293675176029 -0.453022352174 -0.023312322659 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 H4 Shell 4 S 6 bf 13 - 13 2.329952983164 1.657969030538 -0.021560205704 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 H5 Shell 5 S 6 bf 14 - 14 -2.333049315172 1.652014554110 -0.023954175819 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 C6 Shell 6 SP 6 bf 15 - 18 4.727421397319 -1.730973339083 0.002972169221 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 H7 Shell 7 S 6 bf 19 - 19 5.470763965423 -1.932100196268 1.971450426386 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 H8 Shell 8 S 6 bf 20 - 20 4.714635388668 -3.685089008367 -0.752320764881 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 H9 Shell 9 S 6 bf 21 - 21 6.245553841318 -0.695452029653 -1.010871839985 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 C10 Shell 10 SP 6 bf 22 - 25 -4.723445545629 -1.740148290834 0.004683157383 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 H11 Shell 11 S 6 bf 26 - 26 -6.190396111638 -0.790954116342 -1.161197590577 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 H12 Shell 12 S 6 bf 27 - 27 -4.685252635295 -3.747806012826 -0.587435072816 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 H13 Shell 13 S 6 bf 28 - 28 -5.562737241077 -1.763940986481 1.943647207465 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 O14 Shell 14 SP 6 bf 29 - 32 -0.004845712493 4.743710078216 0.006235140824 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 H15 Shell 15 S 6 bf 33 - 33 -0.005189830099 5.845565113806 1.456875994786 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 34 - 34 -0.003988511870 5.842901557007 -1.446867949227 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 H17 Shell 17 S 6 bf 35 - 35 0.005223448729 -3.803563858251 -0.029237055423 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 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9675559537 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.188035538818 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0087 ********************************************************************** 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) Virtual (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 -- -1.25674 -1.24292 -1.18538 -1.07538 -0.94495 Alpha occ. eigenvalues -- -0.90571 -0.83624 -0.77558 -0.74923 -0.70491 Alpha occ. eigenvalues -- -0.69054 -0.68490 -0.67440 -0.67134 -0.63709 Alpha occ. eigenvalues -- -0.62130 -0.58737 -0.57338 Alpha virt. eigenvalues -- -0.22913 -0.13338 -0.03909 -0.03507 -0.01449 Alpha virt. eigenvalues -- -0.01060 0.00013 0.01426 0.02334 0.03169 Alpha virt. eigenvalues -- 0.03178 0.04245 0.04390 0.05614 0.07337 Alpha virt. eigenvalues -- 0.07614 0.07664 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.25674 -1.24292 -1.18538 -1.07538 -0.94495 1 1 C 1S 0.19718 0.41131 -0.39949 -0.04820 0.35992 2 1PX -0.03618 -0.07614 -0.11836 0.31135 -0.12500 3 1PY -0.01959 -0.06596 0.06611 -0.01728 0.05470 4 1PZ 0.00087 0.00192 -0.00311 0.00372 -0.00215 5 2 C 1S 0.21144 0.46329 0.00003 -0.37566 -0.00063 6 1PX 0.00005 0.00014 -0.26410 0.00076 0.34738 7 1PY 0.05300 0.10311 -0.00020 -0.09942 0.00115 8 1PZ 0.00048 0.00107 -0.00001 0.00115 -0.00004 9 3 C 1S 0.19695 0.41079 0.40035 -0.04911 -0.35868 10 1PX 0.03623 0.07635 -0.11870 -0.31166 -0.12507 11 1PY -0.01934 -0.06533 -0.06583 -0.01718 -0.05305 12 1PZ 0.00080 0.00178 0.00293 0.00365 0.00214 13 4 H 1S 0.09118 0.14293 -0.13842 -0.02556 0.18231 14 5 H 1S 0.09112 0.14293 0.13908 -0.02553 -0.18066 15 6 C 1S 0.10310 0.22978 -0.42009 0.44402 -0.30952 16 1PX -0.04294 -0.09250 0.09422 0.04651 -0.21474 17 1PY 0.01677 0.03142 -0.04944 0.01066 0.10270 18 1PZ 0.00067 0.00158 -0.00387 0.00676 -0.00843 19 7 H 1S 0.03813 0.08551 -0.16524 0.20237 -0.18814 20 8 H 1S 0.03939 0.09013 -0.16071 0.18485 -0.18627 21 9 H 1S 0.03541 0.07807 -0.16101 0.20968 -0.19160 22 10 C 1S 0.10289 0.22918 0.42097 0.44365 0.30858 23 1PX 0.04272 0.09200 0.09371 -0.04759 -0.21503 24 1PY 0.01702 0.03200 0.05077 0.01199 -0.10077 25 1PZ 0.00053 0.00128 0.00330 0.00608 0.00787 26 11 H 1S 0.03556 0.07846 0.16189 0.20933 0.19109 27 12 H 1S 0.03934 0.09002 0.16077 0.18399 0.18530 28 13 H 1S 0.03778 0.08449 0.16544 0.20364 0.18808 29 14 O 1S 0.75970 -0.35252 -0.00003 0.00130 -0.00003 30 1PX 0.00007 0.00000 -0.01324 -0.00002 0.03054 31 1PY 0.20596 -0.12455 -0.00007 0.01301 -0.00026 32 1PZ -0.00025 -0.00020 -0.00001 0.00018 0.00001 33 15 H 1S 0.31344 -0.14774 -0.00003 0.00250 -0.00005 34 16 H 1S 0.31335 -0.14741 -0.00002 0.00233 -0.00005 35 17 H 1S 0.06978 0.15834 0.00000 -0.10535 -0.00064 6 7 8 9 10 O O O O O Eigenvalues -- -0.90571 -0.83624 -0.77558 -0.74923 -0.70491 1 1 C 1S -0.23235 0.00135 0.04331 -0.11840 0.00283 2 1PX -0.08809 0.00042 0.18763 -0.34450 -0.00590 3 1PY -0.32042 0.00083 0.40059 0.13221 -0.01934 4 1PZ -0.00064 0.00533 0.00065 0.00171 0.30018 5 2 C 1S 0.35832 -0.00125 -0.00044 0.06502 -0.00752 6 1PX 0.00113 0.00000 -0.39732 -0.00159 -0.00078 7 1PY -0.33872 0.00186 -0.00202 0.36442 0.03784 8 1PZ -0.00062 0.00460 0.00017 0.00195 0.31011 9 3 C 1S -0.23358 0.00135 -0.04205 -0.11876 0.00310 10 1PX 0.08806 -0.00043 0.18562 0.34514 0.00661 11 1PY -0.32068 0.00084 -0.40022 0.13051 -0.01980 12 1PZ -0.00044 0.00533 -0.00040 0.00137 0.29965 13 4 H 1S -0.29885 0.00054 0.28543 0.03380 -0.01882 14 5 H 1S -0.29964 0.00053 -0.28471 0.03188 -0.01918 15 6 C 1S 0.07737 -0.00038 -0.00298 0.05656 -0.00753 16 1PX 0.04447 -0.00072 0.12751 0.39677 -0.03125 17 1PY -0.17226 0.00100 0.27865 -0.19478 -0.00770 18 1PZ 0.00038 0.00253 0.00023 0.01213 0.48482 19 7 H 1S 0.05257 0.00104 0.01124 0.13925 0.28423 20 8 H 1S 0.12856 -0.00128 -0.15775 0.13492 -0.11399 21 9 H 1S 0.00557 -0.00096 0.13937 0.14762 -0.17371 22 10 C 1S 0.07996 -0.00038 0.00472 0.05666 -0.00633 23 1PX -0.04557 0.00072 0.12892 -0.39622 0.02970 24 1PY -0.17301 0.00101 -0.27748 -0.19556 -0.00741 25 1PZ 0.00052 0.00254 -0.00050 0.01170 0.48289 26 11 H 1S 0.01017 -0.00108 -0.12984 0.14589 -0.19365 27 12 H 1S 0.13268 -0.00119 0.16335 0.13582 -0.08840 28 13 H 1S 0.04705 0.00106 -0.02876 0.13999 0.27840 29 14 O 1S -0.01328 -0.00017 -0.00006 0.03498 -0.02080 30 1PX -0.00004 -0.00034 0.09640 0.00043 0.00007 31 1PY 0.10823 0.00051 -0.00003 -0.08330 0.04481 32 1PZ 0.00319 0.82318 0.00005 0.00063 -0.00693 33 15 H 1S 0.02097 0.40136 0.00000 -0.01762 0.00770 34 16 H 1S 0.01785 -0.40147 -0.00001 -0.01818 0.01451 35 17 H 1S 0.34679 -0.00169 0.00092 -0.18855 -0.03189 11 12 13 14 15 O O O O O Eigenvalues -- -0.69054 -0.68490 -0.67440 -0.67134 -0.63709 1 1 C 1S 0.06681 0.00504 -0.03132 -0.03288 0.01334 2 1PX -0.03682 -0.02201 -0.01703 0.37677 0.15363 3 1PY -0.12569 0.01141 0.10533 -0.22256 0.17126 4 1PZ -0.02556 -0.18447 0.01191 -0.01285 -0.00174 5 2 C 1S -0.08102 0.00006 0.13179 0.00200 0.00113 6 1PX -0.00175 0.01997 0.00502 -0.24006 -0.30874 7 1PY 0.36616 0.00367 -0.19075 -0.00338 0.00064 8 1PZ -0.03014 -0.00008 0.01199 -0.00037 -0.00088 9 3 C 1S 0.06678 -0.00326 -0.03240 0.03196 -0.01462 10 1PX 0.03803 -0.02091 0.00488 0.37663 0.15494 11 1PY -0.12725 -0.01282 0.09986 0.22762 -0.17488 12 1PZ -0.03093 0.18487 0.00708 0.01186 0.00069 13 4 H 1S -0.12539 0.01128 0.03243 -0.18783 0.16030 14 5 H 1S -0.12661 -0.01419 0.02743 0.18941 -0.16426 15 6 C 1S 0.02204 0.00825 -0.01729 0.04008 0.01225 16 1PX -0.12680 0.03901 0.28402 -0.35362 -0.27043 17 1PY -0.08987 -0.01697 0.36412 0.25732 -0.37223 18 1PZ -0.03475 -0.54582 0.02078 -0.04575 -0.00650 19 7 H 1S -0.03594 -0.32460 0.04998 -0.11725 -0.03974 20 8 H 1S 0.06578 0.14558 -0.23678 -0.13487 0.25395 21 9 H 1S -0.06970 0.19367 0.24541 -0.05855 -0.25852 22 10 C 1S 0.02311 -0.00683 -0.01808 -0.04039 -0.01372 23 1PX 0.12487 0.03633 -0.27112 -0.36323 -0.27144 24 1PY -0.08896 0.02194 0.37087 -0.24567 0.37966 25 1PZ -0.05153 0.54679 0.00669 0.04581 0.00540 26 11 H 1S -0.05554 -0.21664 0.23010 0.06572 0.24505 27 12 H 1S 0.06913 -0.12023 -0.24625 0.13124 -0.26850 28 13 H 1S -0.05351 0.32143 0.06615 0.11555 0.06913 29 14 O 1S -0.33144 -0.00756 -0.20745 -0.00381 0.00169 30 1PX 0.00035 0.00860 0.00208 -0.14943 0.21055 31 1PY 0.67525 0.01507 0.39808 0.00731 -0.00294 32 1PZ -0.00074 -0.00003 -0.00040 -0.00006 0.00009 33 15 H 1S 0.17468 0.00396 0.10867 0.00201 -0.00090 34 16 H 1S 0.17476 0.00398 0.10865 0.00200 -0.00090 35 17 H 1S -0.28416 -0.00235 0.18273 0.00305 -0.00076 16 17 18 19 20 O O O V V Eigenvalues -- -0.62130 -0.58737 -0.57338 -0.22913 -0.13338 1 1 C 1S -0.00931 -0.04743 0.00139 0.00027 -0.00117 2 1PX -0.02767 0.00869 0.00160 0.00021 0.00054 3 1PY -0.33334 -0.13483 -0.00408 -0.00108 0.00139 4 1PZ -0.00866 -0.00009 0.34276 0.67943 -0.53441 5 2 C 1S 0.04336 0.00000 -0.00166 -0.00009 0.00194 6 1PX 0.00146 0.06075 -0.00008 -0.00004 0.00000 7 1PY 0.37324 0.00093 0.00663 0.00028 -0.00212 8 1PZ -0.00883 -0.00016 0.71238 0.00004 0.62720 9 3 C 1S -0.00944 0.04741 0.00149 -0.00012 -0.00125 10 1PX 0.02757 0.00832 -0.00045 -0.00026 -0.00128 11 1PY -0.33079 0.13335 -0.00335 -0.00002 0.00061 12 1PZ -0.00774 -0.00021 0.34342 -0.67868 -0.53497 13 4 H 1S -0.27754 -0.06872 -0.00195 -0.00014 0.00107 14 5 H 1S -0.27533 0.06775 -0.00182 0.00003 0.00125 15 6 C 1S 0.04101 0.00939 0.00395 0.00044 0.00010 16 1PX -0.00665 -0.00416 0.00287 0.00179 -0.00180 17 1PY 0.30387 0.09186 -0.00343 -0.00115 -0.00122 18 1PZ -0.01004 -0.00062 -0.27341 -0.10637 0.03892 19 7 H 1S -0.01176 -0.00471 -0.19181 -0.13769 0.10446 20 8 H 1S -0.19178 -0.06087 0.07867 0.05571 -0.04341 21 9 H 1S 0.12602 0.03637 0.10415 0.07450 -0.05570 22 10 C 1S 0.04030 -0.00894 0.00341 -0.00036 0.00001 23 1PX 0.01091 -0.00401 -0.00356 0.00172 0.00153 24 1PY 0.29715 -0.09108 -0.00299 0.00113 -0.00106 25 1PZ -0.00961 0.00089 -0.27291 0.10611 0.03952 26 11 H 1S 0.11273 -0.03322 0.11935 -0.08506 -0.06382 27 12 H 1S -0.19435 0.06224 0.06197 -0.04394 -0.03431 28 13 H 1S 0.00545 -0.00066 -0.18906 0.13567 0.10288 29 14 O 1S 0.17253 0.00019 0.00056 0.00003 -0.00013 30 1PX -0.00349 0.95887 0.00028 -0.00014 0.00001 31 1PY -0.27580 -0.00047 -0.00072 -0.00001 -0.00003 32 1PZ -0.00042 0.00040 -0.00381 -0.00001 0.00153 33 15 H 1S -0.09206 -0.00011 -0.00231 -0.00003 0.00128 34 16 H 1S -0.09123 -0.00011 0.00170 -0.00003 -0.00104 35 17 H 1S -0.27069 -0.00060 -0.00511 -0.00027 -0.00059 21 22 23 24 25 V V V V V Eigenvalues -- -0.03909 -0.03507 -0.01449 -0.01060 0.00013 1 1 C 1S 0.38528 -0.02553 -0.11392 -0.42941 -0.12232 2 1PX 0.12412 0.51035 -0.12803 -0.02153 0.45946 3 1PY -0.25765 -0.02226 -0.28999 0.19827 -0.00963 4 1PZ -0.00183 -0.00148 0.00041 0.00045 -0.00188 5 2 C 1S -0.21357 -0.00080 -0.07146 0.00041 0.40651 6 1PX -0.00263 0.44449 -0.00392 0.51803 -0.00147 7 1PY -0.23027 -0.00061 -0.17454 -0.00049 0.38066 8 1PZ 0.00125 0.00015 -0.00117 -0.00014 0.00101 9 3 C 1S 0.38337 0.02761 -0.11983 0.42918 -0.12383 10 1PX -0.12680 0.50980 0.12715 -0.02236 -0.45857 11 1PY -0.25643 0.02107 -0.28776 -0.20302 -0.00911 12 1PZ -0.00120 0.00051 0.00067 -0.00030 -0.00131 13 4 H 1S -0.03237 0.04205 0.33701 0.16568 0.06904 14 5 H 1S -0.03234 -0.04086 0.34005 -0.16129 0.06836 15 6 C 1S -0.19427 -0.14129 0.01938 0.13346 -0.05143 16 1PX 0.35793 0.30278 -0.05723 -0.25803 0.20892 17 1PY -0.19947 -0.13510 -0.03092 0.15807 -0.04990 18 1PZ 0.01506 0.02014 -0.00144 -0.00617 0.02031 19 7 H 1S -0.02289 -0.05670 0.00547 0.01298 -0.07458 20 8 H 1S -0.05649 -0.00152 -0.08527 0.05393 0.02820 21 9 H 1S 0.01629 -0.07362 0.07251 -0.01792 -0.11860 22 10 C 1S -0.19470 0.14001 0.02019 -0.13456 -0.04999 23 1PX -0.35956 0.30216 0.05950 -0.26000 -0.20910 24 1PY -0.19801 0.13091 -0.02966 -0.15960 -0.04580 25 1PZ 0.01413 -0.01833 -0.00126 0.00606 0.01835 26 11 H 1S 0.01268 0.07309 0.06749 0.01625 -0.11623 27 12 H 1S -0.05702 -0.00127 -0.08766 -0.05668 0.03207 28 13 H 1S -0.01862 0.06008 0.01438 -0.00899 -0.08211 29 14 O 1S 0.03465 -0.00016 -0.24483 -0.00174 -0.10120 30 1PX 0.00004 -0.00425 0.00005 -0.02219 -0.00007 31 1PY 0.03162 -0.00015 -0.28706 -0.00212 -0.13574 32 1PZ 0.00000 0.00000 0.00004 -0.00001 0.00003 33 15 H 1S -0.05053 0.00022 0.38355 0.00275 0.16729 34 16 H 1S -0.05030 0.00022 0.38237 0.00275 0.16701 35 17 H 1S -0.11278 -0.00081 -0.19570 -0.00203 0.06666 26 27 28 29 30 V V V V V Eigenvalues -- 0.01426 0.02334 0.03169 0.03178 0.04245 1 1 C 1S 0.14215 0.19384 -0.00724 -0.00124 -0.00673 2 1PX 0.02072 -0.07426 0.02424 0.01468 -0.07296 3 1PY 0.39481 0.17141 -0.01484 0.00367 -0.06642 4 1PZ 0.00309 0.00080 0.09214 0.03853 -0.00371 5 2 C 1S 0.00186 -0.21130 0.01843 0.03472 0.06078 6 1PX 0.12695 0.00055 0.00759 -0.00371 0.00057 7 1PY -0.00045 0.04388 -0.00793 -0.01326 -0.21703 8 1PZ -0.00017 0.00078 -0.01793 -0.03828 0.00320 9 3 C 1S -0.14213 0.19382 0.00370 -0.00513 -0.00552 10 1PX 0.01885 0.07482 0.00353 -0.02601 0.07594 11 1PY -0.39575 0.17121 0.01349 -0.00458 -0.06155 12 1PZ -0.00217 0.00029 -0.03072 0.09502 -0.00270 13 4 H 1S -0.49359 -0.34984 0.02046 -0.00101 0.06481 14 5 H 1S 0.49450 -0.34926 -0.01476 0.01005 0.05985 15 6 C 1S 0.00648 -0.02539 -0.04795 -0.01666 0.02592 16 1PX 0.02141 0.03311 0.00925 0.01102 0.17246 17 1PY 0.14155 0.08256 -0.00786 0.00896 0.35848 18 1PZ -0.01911 -0.01050 -0.57201 -0.21180 0.01690 19 7 H 1S 0.02413 0.02691 0.62588 0.22944 -0.06023 20 8 H 1S 0.17610 0.10925 -0.22897 -0.07058 0.37375 21 9 H 1S -0.13621 -0.06101 -0.30414 -0.12706 -0.34264 22 10 C 1S -0.00913 -0.02414 0.01743 -0.04210 0.03594 23 1PX 0.01833 -0.03209 -0.00379 -0.01132 -0.17287 24 1PY -0.13942 0.08134 0.01474 -0.00413 0.35684 25 1PZ 0.01676 -0.00926 0.21343 -0.57206 0.01086 26 11 H 1S 0.12459 -0.05510 0.11890 -0.35897 -0.32700 27 12 H 1S -0.18066 0.11191 0.08106 -0.17361 0.37754 28 13 H 1S -0.00386 0.01574 -0.23365 0.61405 -0.09962 29 14 O 1S 0.00028 -0.20309 0.00060 0.00084 0.01410 30 1PX 0.05159 0.00003 -0.00172 0.00054 -0.00024 31 1PY 0.00046 -0.34784 0.00114 0.00160 0.02966 32 1PZ 0.00002 0.00044 -0.00007 -0.00017 -0.00023 33 15 H 1S -0.00049 0.37940 -0.00129 -0.00186 -0.02933 34 16 H 1S -0.00051 0.38053 -0.00114 -0.00156 -0.02985 35 17 H 1S -0.00180 0.25288 -0.01954 -0.03488 -0.28505 31 32 33 34 35 V V V V V Eigenvalues -- 0.04390 0.05614 0.07337 0.07614 0.07664 1 1 C 1S 0.01886 -0.04100 0.00036 -0.00506 0.01246 2 1PX 0.05646 -0.06566 0.00013 -0.07294 -0.08599 3 1PY 0.18037 -0.23232 0.00067 0.05834 0.03482 4 1PZ -0.00089 0.00199 0.00033 0.00492 0.00462 5 2 C 1S -0.00657 -0.41451 0.00049 -0.00455 -0.05731 6 1PX 0.11169 -0.00082 0.00000 0.00620 -0.00123 7 1PY 0.00311 0.37326 -0.00046 -0.00287 -0.02940 8 1PZ -0.00041 0.00043 -0.00017 -0.00043 -0.00295 9 3 C 1S -0.01884 -0.03997 0.00037 0.00666 0.01170 10 1PX 0.06351 0.06598 -0.00015 -0.05843 0.09425 11 1PY -0.18418 -0.22865 0.00067 -0.05494 0.04573 12 1PZ 0.00199 0.00193 0.00033 -0.00355 0.00459 13 4 H 1S -0.16089 0.20013 -0.00095 -0.02507 -0.02192 14 5 H 1S 0.16370 0.19656 -0.00096 0.02318 -0.02722 15 6 C 1S -0.01796 -0.02165 -0.00009 0.46115 0.39695 16 1PX -0.20933 0.06701 -0.00014 0.16008 0.14337 17 1PY -0.34939 0.10887 -0.00024 -0.10476 -0.08322 18 1PZ 0.00505 -0.01714 -0.00007 -0.02436 -0.02159 19 7 H 1S 0.04701 0.01375 0.00006 -0.27540 -0.23697 20 8 H 1S -0.35020 0.08649 -0.00011 -0.35982 -0.30545 21 9 H 1S 0.36678 -0.09398 0.00029 -0.32611 -0.28583 22 10 C 1S 0.02824 -0.01933 -0.00020 -0.39945 0.45851 23 1PX -0.21242 -0.06295 0.00017 0.13434 -0.16030 24 1PY 0.35245 0.10040 -0.00020 0.09874 -0.10527 25 1PZ -0.00959 -0.01564 -0.00005 0.01846 -0.02185 26 11 H 1S -0.35570 -0.08227 0.00035 0.27447 -0.32038 27 12 H 1S 0.36019 0.08158 -0.00002 0.31900 -0.36090 28 13 H 1S -0.08943 0.00220 0.00012 0.23914 -0.27495 29 14 O 1S 0.00041 0.03452 -0.00003 0.00000 -0.00112 30 1PX 0.01553 -0.00019 0.00023 0.00215 -0.00023 31 1PY 0.00087 0.08196 -0.00072 -0.00006 -0.00407 32 1PZ 0.00000 -0.00090 -0.56771 0.00005 -0.00019 33 15 H 1S -0.00085 -0.07646 0.58212 0.00001 0.00377 34 16 H 1S -0.00086 -0.07856 -0.58209 0.00011 0.00346 35 17 H 1S 0.00687 0.64058 -0.00068 0.00223 0.04482 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15695 2 1PX 0.01135 0.92777 3 1PY 0.09333 -0.00654 1.05718 4 1PZ 0.00006 -0.00017 0.00156 0.48545 5 2 C 1S 0.29825 -0.42671 -0.25025 -0.00009 1.11794 6 1PX 0.42798 -0.44776 -0.33070 -0.00085 0.00017 7 1PY 0.24158 -0.31790 -0.08135 -0.00229 -0.08056 8 1PZ -0.00007 -0.00027 -0.00106 0.67662 0.00038 9 3 C 1S -0.02058 0.01194 -0.01146 -0.00025 0.29835 10 1PX 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0.00203 0.00388 21 9 H 1S 0.04429 0.02023 0.05027 -0.00573 -0.00549 22 10 C 1S 0.01540 0.01126 0.00014 0.25023 -0.38709 23 1PX 0.03957 -0.01841 -0.00141 0.44924 -0.50678 24 1PY 0.00216 -0.00170 -0.00082 0.21822 -0.31336 25 1PZ 0.00023 -0.00351 -0.08595 -0.01098 0.01724 26 11 H 1S -0.04210 0.01951 0.05754 -0.00803 -0.01234 27 12 H 1S 0.01658 -0.01341 0.02824 0.01062 0.00780 28 13 H 1S -0.01880 0.01146 -0.09109 0.00186 -0.00765 29 14 O 1S 0.00000 0.00568 -0.00002 -0.02704 0.00219 30 1PX 0.01020 0.00003 0.00000 0.03446 -0.00025 31 1PY 0.00000 -0.00028 -0.00001 0.01715 -0.00598 32 1PZ 0.00000 -0.00001 -0.00213 0.00021 -0.00003 33 15 H 1S 0.00001 -0.00499 -0.00123 0.01551 0.00025 34 16 H 1S 0.00001 -0.00493 0.00131 0.01524 0.00027 35 17 H 1S 0.00103 -0.79376 -0.00179 0.00635 -0.00670 11 12 13 14 15 11 1PY 1.05692 12 1PZ 0.00058 0.48635 13 4 H 1S 0.01215 0.00043 0.82741 14 5 H 1S 0.79067 -0.00017 0.02677 0.82768 15 6 C 1S -0.01327 0.00050 -0.02027 -0.00092 1.09301 16 1PX 0.02162 0.00139 0.03467 -0.00105 0.04484 17 1PY -0.00575 -0.00190 -0.03974 0.00118 -0.02362 18 1PZ 0.00123 -0.09748 0.00028 0.00069 -0.00861 19 7 H 1S 0.00028 -0.08074 0.01607 -0.00062 0.48010 20 8 H 1S -0.00305 0.03263 0.06462 0.00064 0.49450 21 9 H 1S 0.00421 0.04349 -0.01296 -0.00060 0.49508 22 10 C 1S -0.22933 0.00083 -0.00096 -0.02040 -0.00422 23 1PX -0.34567 0.00660 0.00096 -0.03471 -0.00938 24 1PY -0.08826 0.00245 0.00135 -0.03983 -0.00267 25 1PZ 0.01016 0.30882 0.00063 0.00032 -0.00002 26 11 H 1S 0.00836 -0.10321 -0.00062 -0.01102 0.00361 27 12 H 1S -0.00260 -0.05334 0.00070 0.06635 -0.00142 28 13 H 1S 0.00163 0.16684 -0.00062 0.01185 0.00168 29 14 O 1S -0.03815 0.00000 0.02443 0.02442 0.00440 30 1PX 0.03796 -0.00022 0.06391 -0.06368 0.00268 31 1PY 0.00895 -0.00010 -0.06452 -0.06456 -0.00221 32 1PZ 0.00022 0.00204 -0.00040 -0.00046 -0.00002 33 15 H 1S 0.02869 0.00090 0.01461 0.01458 -0.00358 34 16 H 1S 0.02829 -0.00084 0.01491 0.01489 -0.00353 35 17 H 1S -0.00133 0.00000 0.07687 0.07689 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0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.77020 27 12 H 1S 0.00000 0.77782 28 13 H 1S 0.00000 0.00000 0.75478 29 14 O 1S 0.00000 0.00000 0.00000 1.77195 30 1PX 0.00000 0.00000 0.00000 0.00000 1.99316 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.53911 32 1PZ 0.00000 1.35539 33 15 H 1S 0.00000 0.00000 0.66560 34 16 H 1S 0.00000 0.00000 0.00000 0.66530 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77066 Gross orbital populations: 1 1 1 C 1S 1.15695 2 1PX 0.92777 3 1PY 1.05718 4 1PZ 0.48545 5 2 C 1S 1.11794 6 1PX 1.01070 7 1PY 1.16427 8 1PZ 1.20963 9 3 C 1S 1.15682 10 1PX 0.92795 11 1PY 1.05692 12 1PZ 0.48635 13 4 H 1S 0.82741 14 5 H 1S 0.82768 15 6 C 1S 1.09301 16 1PX 1.08142 17 1PY 1.21240 18 1PZ 1.22377 19 7 H 1S 0.75385 20 8 H 1S 0.77584 21 9 H 1S 0.77257 22 10 C 1S 1.09295 23 1PX 1.08064 24 1PY 1.21289 25 1PZ 1.22364 26 11 H 1S 0.77020 27 12 H 1S 0.77782 28 13 H 1S 0.75478 29 14 O 1S 1.77195 30 1PX 1.99316 31 1PY 1.53911 32 1PZ 1.35539 33 15 H 1S 0.66560 34 16 H 1S 0.66530 35 17 H 1S 0.77066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.627352 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.502548 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.628049 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.827406 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827678 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.610605 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.753849 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.775835 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.772571 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.610137 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.770201 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.777818 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.754782 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.659612 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.665602 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.665299 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.770656 Mulliken charges: 1 1 C 0.372648 2 C -0.502548 3 C 0.371951 4 H 0.172594 5 H 0.172322 6 C -0.610605 7 H 0.246151 8 H 0.224165 9 H 0.227429 10 C -0.610137 11 H 0.229799 12 H 0.222182 13 H 0.245218 14 O -0.659612 15 H 0.334398 16 H 0.334701 17 H 0.229344 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.545242 2 C -0.273204 3 C 0.544273 6 C 0.087140 10 C 0.087063 14 O 0.009486 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0186 Y= 0.7245 Z= 0.4171 Tot= 0.8362 N-N= 1.539675559537D+02 E-N=-2.564305236521D+02 KE=-2.149381261273D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.256739 -0.940277 2 O -1.242915 -1.013507 3 O -1.185382 -0.993146 4 O -1.075379 -0.900410 5 O -0.944949 -0.761050 6 O -0.905706 -0.724602 7 O -0.836242 -0.501139 8 O -0.775585 -0.555139 9 O -0.749225 -0.516335 10 O -0.704913 -0.513906 11 O -0.690545 -0.415715 12 O -0.684899 -0.508935 13 O -0.674399 -0.465874 14 O -0.671338 -0.435181 15 O -0.637088 -0.446060 16 O -0.621303 -0.433046 17 O -0.587367 -0.225447 18 O -0.573380 -0.397137 19 V -0.229128 -0.305718 20 V -0.133385 -0.241162 21 V -0.039091 -0.193928 22 V -0.035068 -0.150066 23 V -0.014490 -0.227892 24 V -0.010595 -0.172492 25 V 0.000135 -0.158385 26 V 0.014259 -0.236167 27 V 0.023339 -0.207211 28 V 0.031686 -0.231824 29 V 0.031781 -0.231525 30 V 0.042450 -0.227410 31 V 0.043895 -0.218931 32 V 0.056136 -0.221857 33 V 0.073369 -0.116320 34 V 0.076137 -0.237094 35 V 0.076635 -0.235353 Total kinetic energy from orbitals=-2.149381261273D+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 -0.000110668 0.000013785 0.000091037 2 6 0.000003253 -0.000007073 -0.000032124 3 6 0.000094058 0.000013807 0.000093587 4 1 0.000004699 0.000124200 0.000035753 5 1 -0.000006284 0.000118614 0.000035937 6 6 -0.000300365 -0.000011337 0.000155322 7 1 0.000138163 -0.000024731 -0.000569268 8 1 -0.000055394 -0.000285281 0.000110549 9 1 0.000375335 0.000254458 0.000215646 10 6 0.000286586 -0.000062067 0.000118919 11 1 -0.000339038 0.000211565 0.000222036 12 1 0.000051608 -0.000236948 0.000071124 13 1 -0.000144142 0.000023198 -0.000505338 14 8 0.000000947 -0.000034156 -0.000001783 15 1 0.000000782 0.000009963 -0.000037324 16 1 -0.000000252 0.000018786 0.000029982 17 1 0.000000712 -0.000126782 -0.000034058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000569268 RMS 0.000174312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581066 RMS 0.000138004 Search for a local minimum. Step number 1 out of a maximum of 86 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 --- 0.00230 0.00530 0.01360 0.01360 0.01458 Eigenvalues --- 0.01577 0.01987 0.02259 0.04386 0.05033 Eigenvalues --- 0.06660 0.06792 0.06797 0.07388 0.07392 Eigenvalues --- 0.07719 0.10218 0.11124 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18167 0.18388 0.20922 0.22127 0.22478 Eigenvalues --- 0.31291 0.31712 0.31755 0.32169 0.32437 Eigenvalues --- 0.32533 0.32744 0.32830 0.33226 0.37582 Eigenvalues --- 0.37585 0.45565 0.47290 0.54587 0.54626 RFO step: Lambda=-8.82273028D-06 EMin= 2.30100430D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00394040 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 -0.00007 0.00000 -0.00016 -0.00016 2.62138 R2 2.10530 -0.00012 0.00000 -0.00038 -0.00038 2.10492 R3 2.74974 -0.00017 0.00000 -0.00046 -0.00046 2.74927 R4 2.62116 -0.00007 0.00000 -0.00016 -0.00016 2.62100 R5 2.08657 -0.00013 0.00000 -0.00039 -0.00039 2.08618 R6 2.10541 -0.00012 0.00000 -0.00037 -0.00037 2.10503 R7 2.74977 -0.00016 0.00000 -0.00044 -0.00044 2.74934 R8 3.86961 0.00000 0.00000 0.00000 0.00000 3.86961 R9 3.87040 -0.00001 0.00000 -0.00006 -0.00006 3.87035 R10 2.11374 -0.00058 0.00000 -0.00183 -0.00183 2.11191 R11 2.09504 -0.00031 0.00000 -0.00093 -0.00093 2.09411 R12 2.09879 -0.00050 0.00000 -0.00153 -0.00153 2.09726 R13 2.10052 -0.00045 0.00000 -0.00140 -0.00140 2.09912 R14 2.09350 -0.00025 0.00000 -0.00075 -0.00075 2.09275 R15 2.11295 -0.00052 0.00000 -0.00164 -0.00164 2.11131 R16 1.82166 -0.00003 0.00000 -0.00006 -0.00006 1.82160 R17 1.82201 -0.00004 0.00000 -0.00006 -0.00006 1.82195 A1 2.09264 -0.00001 0.00000 -0.00006 -0.00006 2.09258 A2 2.15002 0.00005 0.00000 0.00027 0.00027 2.15029 A3 2.04046 -0.00004 0.00000 -0.00017 -0.00017 2.04029 A4 2.13269 0.00003 0.00000 0.00009 0.00009 2.13278 A5 2.07524 -0.00001 0.00000 -0.00004 -0.00005 2.07520 A6 2.07525 -0.00002 0.00000 -0.00005 -0.00005 2.07520 A7 2.09269 -0.00001 0.00000 -0.00005 -0.00005 2.09264 A8 2.15123 0.00005 0.00000 0.00025 0.00024 2.15147 A9 2.03922 -0.00004 0.00000 -0.00016 -0.00016 2.03906 A10 2.47770 0.00001 0.00000 0.00005 0.00005 2.47775 A11 2.47740 0.00001 0.00000 0.00005 0.00005 2.47745 A12 1.94388 0.00008 0.00000 0.00059 0.00059 1.94447 A13 2.01152 0.00007 0.00000 0.00045 0.00045 2.01197 A14 1.98724 -0.00004 0.00000 -0.00040 -0.00040 1.98685 A15 1.82258 -0.00005 0.00000 -0.00007 -0.00007 1.82251 A16 1.81567 -0.00003 0.00000 -0.00018 -0.00018 1.81549 A17 1.86551 -0.00004 0.00000 -0.00044 -0.00044 1.86507 A18 1.98224 -0.00005 0.00000 -0.00040 -0.00040 1.98184 A19 2.01517 0.00006 0.00000 0.00040 0.00040 2.01557 A20 1.94507 0.00007 0.00000 0.00051 0.00051 1.94559 A21 1.86409 -0.00004 0.00000 -0.00039 -0.00039 1.86371 A22 1.81010 -0.00002 0.00000 -0.00013 -0.00013 1.80997 A23 1.82967 -0.00004 0.00000 -0.00005 -0.00005 1.82962 A24 1.29315 -0.00002 0.00000 -0.00006 -0.00006 1.29308 A25 2.08079 0.00002 0.00000 0.00009 0.00009 2.08088 A26 2.06583 -0.00001 0.00000 -0.00002 -0.00002 2.06581 A27 2.08204 0.00002 0.00000 0.00009 0.00009 2.08213 A28 2.06686 -0.00001 0.00000 -0.00003 -0.00003 2.06683 A29 1.84439 -0.00001 0.00000 -0.00005 -0.00005 1.84433 D1 -0.00018 0.00004 0.00000 0.00134 0.00134 0.00117 D2 3.14064 -0.00004 0.00000 -0.00265 -0.00265 3.13799 D3 3.12909 0.00010 0.00000 0.00560 0.00560 3.13468 D4 -0.01328 0.00002 0.00000 0.00160 0.00160 -0.01168 D5 0.01019 0.00000 0.00000 -0.00116 -0.00116 0.00903 D6 -3.11983 -0.00006 0.00000 -0.00515 -0.00515 -3.12498 D7 -1.65110 -0.00009 0.00000 -0.00555 -0.00555 -1.65665 D8 0.42083 -0.00004 0.00000 -0.00489 -0.00489 0.41594 D9 2.58577 -0.00008 0.00000 -0.00546 -0.00546 2.58031 D10 1.47851 -0.00003 0.00000 -0.00142 -0.00142 1.47709 D11 -2.73274 0.00001 0.00000 -0.00076 -0.00076 -2.73350 D12 -0.56781 -0.00003 0.00000 -0.00133 -0.00133 -0.56914 D13 0.00181 -0.00004 0.00000 -0.00151 -0.00151 0.00030 D14 -3.12884 -0.00010 0.00000 -0.00576 -0.00576 -3.13460 D15 -3.13901 0.00004 0.00000 0.00249 0.00249 -3.13652 D16 0.01352 -0.00002 0.00000 -0.00176 -0.00176 0.01176 D17 -0.01405 0.00000 0.00000 0.00155 0.00155 -0.01250 D18 3.11729 0.00006 0.00000 0.00553 0.00553 3.12282 D19 -2.49128 0.00008 0.00000 0.00514 0.00514 -2.48614 D20 -0.32957 0.00004 0.00000 0.00460 0.00460 -0.32497 D21 1.75520 0.00009 0.00000 0.00522 0.00522 1.76042 D22 0.66094 0.00002 0.00000 0.00101 0.00101 0.66195 D23 2.82265 -0.00002 0.00000 0.00047 0.00047 2.82312 D24 -1.37576 0.00003 0.00000 0.00109 0.00109 -1.37468 D25 -0.01345 -0.00002 0.00000 0.00072 0.00072 -0.01274 D26 1.99465 -0.00001 0.00000 0.00078 0.00078 1.99544 D27 -2.00514 0.00000 0.00000 0.00077 0.00077 -2.00437 D28 0.01570 0.00002 0.00000 -0.00094 -0.00094 0.01476 D29 -1.99090 0.00001 0.00000 -0.00101 -0.00101 -1.99191 D30 2.00615 0.00000 0.00000 -0.00100 -0.00100 2.00515 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.011968 0.001800 NO RMS Displacement 0.003939 0.001200 NO Predicted change in Energy=-4.411531D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950447 -1.161130 0.003998 2 6 0 -0.736992 -0.493080 0.078046 3 6 0 0.478129 -1.159599 0.023943 4 1 0 -1.968282 -2.269855 -0.101492 5 1 0 0.499082 -2.268227 -0.082643 6 6 0 -3.237173 -0.485132 0.066880 7 1 0 -3.644555 -0.479387 1.107544 8 1 0 -3.226025 0.582166 -0.231047 9 1 0 -4.032320 -0.977776 -0.530401 10 6 0 1.763688 -0.483589 0.107884 11 1 0 2.540861 -0.924349 -0.552138 12 1 0 1.744937 0.603602 -0.102065 13 1 0 2.205091 -0.569752 1.130625 14 8 0 -0.732768 -3.897453 -0.233903 15 1 0 -0.738692 -4.551672 0.474022 16 1 0 -0.726954 -4.402450 -1.055181 17 1 0 -0.738469 0.606253 0.178974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387173 0.000000 3 C 2.428658 1.386973 0.000000 4 H 1.113875 2.169157 2.689485 0.000000 5 H 2.689491 2.169066 1.113936 2.467437 0.000000 6 C 1.454851 2.500219 3.776271 2.196286 4.142631 7 H 2.133680 3.084474 4.316643 2.734490 4.667572 8 H 2.172884 2.728915 4.101161 3.119731 4.692886 9 H 2.157173 3.385901 4.548022 2.472586 4.732796 10 C 3.776857 2.500876 1.454888 4.142727 2.195555 11 H 4.531798 3.365626 2.154547 4.727138 2.489034 12 H 4.096510 2.719397 2.174755 4.695184 3.130484 13 H 4.345977 3.125644 2.134259 4.671778 2.695794 14 O 3.004464 3.418638 3.004762 2.047707 2.048100 15 H 3.631122 4.077863 3.631719 2.655145 2.656329 16 H 3.622838 4.070317 3.623923 2.645445 2.646489 17 H 2.150151 1.103957 2.149972 3.140557 3.140480 6 7 8 9 10 6 C 0.000000 7 H 1.117576 0.000000 8 H 1.108155 1.758946 0.000000 9 H 1.109820 1.755454 1.781332 0.000000 10 C 5.001030 5.499858 5.113505 5.851951 0.000000 11 H 5.827673 6.419650 5.969058 6.573434 1.110809 12 H 5.102481 5.628734 4.972681 6.005075 1.107436 13 H 5.545896 5.850390 5.716475 6.467672 1.117256 14 O 4.243401 4.686274 5.126726 4.415820 4.243062 15 H 4.790086 5.042707 5.748063 4.962820 4.790121 16 H 4.785980 5.346045 5.636572 4.788447 4.786804 17 H 2.728957 3.238239 2.521236 3.723146 2.730128 11 12 13 14 15 11 H 0.000000 12 H 1.780644 0.000000 13 H 1.752191 1.762959 0.000000 14 O 4.433651 5.139640 4.643979 0.000000 15 H 4.996593 5.751273 4.995265 0.963948 0.000000 16 H 4.798839 5.663854 5.297567 0.964133 1.536511 17 H 3.692055 2.499259 3.309558 4.522595 5.166357 16 17 16 H 0.000000 17 H 5.158525 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214940 -0.236721 -0.009830 2 6 0 0.001363 -0.908642 -0.009016 3 6 0 -1.213716 -0.239855 -0.009444 4 1 0 1.232902 0.877009 -0.009740 5 1 0 -1.234533 0.873886 -0.010762 6 6 0 2.501559 -0.915783 -0.000991 7 1 0 2.900677 -1.020069 1.037664 8 1 0 2.493456 -1.950080 -0.398699 9 1 0 3.301103 -0.368897 -0.542605 10 6 0 -2.499468 -0.920629 -0.000109 11 1 0 -3.271663 -0.419275 -0.621603 12 1 0 -2.478358 -1.983063 -0.311882 13 1 0 -2.949025 -0.931627 1.022651 14 8 0 -0.002564 2.509974 0.002702 15 1 0 -0.002672 3.094234 0.769406 16 1 0 -0.002186 3.090455 -0.767100 17 1 0 0.002743 -2.012592 -0.012605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9471872 2.0689574 1.2411294 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9820253117 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000002 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.188030370672 A.U. after 10 cycles NFock= 9 Conv=0.56D-08 -V/T= 1.0087 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 0.000062668 -0.000051786 -0.000158289 2 6 -0.000000819 0.000039021 -0.000146918 3 6 -0.000049293 -0.000046103 -0.000160573 4 1 0.000008036 -0.000007413 0.000160337 5 1 -0.000011924 -0.000009233 0.000158776 6 6 -0.000116536 0.000049277 0.000110612 7 1 -0.000026232 -0.000027223 -0.000100069 8 1 -0.000010737 -0.000006713 0.000043960 9 1 0.000032341 0.000039569 -0.000021348 10 6 0.000114955 0.000022723 0.000108398 11 1 -0.000033632 0.000037979 -0.000018823 12 1 0.000009339 -0.000002328 0.000037941 13 1 0.000021088 -0.000011736 -0.000092767 14 8 0.000000933 -0.000026945 -0.000018074 15 1 0.000000654 0.000004894 -0.000012681 16 1 -0.000000200 0.000012977 0.000015398 17 1 -0.000000641 -0.000016961 0.000094120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160573 RMS 0.000067322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134108 RMS 0.000036515 Search for a local minimum. Step number 2 out of a maximum of 86 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= -5.17D-06 DEPred=-4.41D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 5.0454D-01 5.4804D-02 Trust test= 1.17D+00 RLast= 1.83D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00530 0.00881 0.01360 0.01577 Eigenvalues --- 0.01742 0.01954 0.02473 0.04386 0.05033 Eigenvalues --- 0.06660 0.06741 0.06794 0.07375 0.07389 Eigenvalues --- 0.07718 0.10222 0.11125 0.15700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.18165 0.18389 0.20923 0.22015 0.22479 Eigenvalues --- 0.30590 0.31291 0.31736 0.32186 0.32459 Eigenvalues --- 0.32584 0.32753 0.32869 0.33225 0.37583 Eigenvalues --- 0.40224 0.46127 0.47291 0.54577 0.54621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.54356991D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20745 -0.20745 Iteration 1 RMS(Cart)= 0.00283644 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62138 0.00005 -0.00003 0.00010 0.00007 2.62144 R2 2.10492 0.00000 -0.00008 -0.00007 -0.00015 2.10477 R3 2.74927 0.00013 -0.00010 0.00035 0.00026 2.74953 R4 2.62100 0.00005 -0.00003 0.00011 0.00007 2.62107 R5 2.08618 -0.00001 -0.00008 -0.00010 -0.00018 2.08600 R6 2.10503 0.00000 -0.00008 -0.00007 -0.00014 2.10489 R7 2.74934 0.00012 -0.00009 0.00032 0.00023 2.74957 R8 3.86961 0.00001 0.00000 0.00010 0.00010 3.86971 R9 3.87035 0.00000 -0.00001 0.00004 0.00003 3.87037 R10 2.11191 -0.00008 -0.00038 -0.00062 -0.00100 2.11091 R11 2.09411 -0.00002 -0.00019 -0.00022 -0.00042 2.09369 R12 2.09726 -0.00003 -0.00032 -0.00036 -0.00068 2.09657 R13 2.09912 -0.00003 -0.00029 -0.00034 -0.00063 2.09850 R14 2.09275 -0.00001 -0.00016 -0.00016 -0.00032 2.09243 R15 2.11131 -0.00008 -0.00034 -0.00056 -0.00090 2.11040 R16 1.82160 -0.00001 -0.00001 -0.00004 -0.00005 1.82155 R17 1.82195 -0.00002 -0.00001 -0.00005 -0.00007 1.82188 A1 2.09258 -0.00002 -0.00001 -0.00009 -0.00010 2.09248 A2 2.15029 0.00003 0.00006 0.00021 0.00026 2.15055 A3 2.04029 -0.00001 -0.00004 -0.00013 -0.00016 2.04013 A4 2.13278 0.00000 0.00002 0.00004 0.00006 2.13284 A5 2.07520 0.00000 -0.00001 -0.00002 -0.00003 2.07517 A6 2.07520 0.00000 -0.00001 -0.00002 -0.00003 2.07517 A7 2.09264 -0.00002 -0.00001 -0.00007 -0.00008 2.09256 A8 2.15147 0.00003 0.00005 0.00018 0.00024 2.15171 A9 2.03906 -0.00001 -0.00003 -0.00012 -0.00015 2.03890 A10 2.47775 0.00002 0.00001 0.00009 0.00010 2.47784 A11 2.47745 0.00002 0.00001 0.00010 0.00011 2.47755 A12 1.94447 0.00006 0.00012 0.00059 0.00071 1.94518 A13 2.01197 0.00002 0.00009 0.00020 0.00030 2.01227 A14 1.98685 -0.00002 -0.00008 -0.00027 -0.00036 1.98649 A15 1.82251 -0.00002 -0.00001 -0.00008 -0.00009 1.82242 A16 1.81549 -0.00002 -0.00004 -0.00022 -0.00026 1.81523 A17 1.86507 -0.00001 -0.00009 -0.00027 -0.00036 1.86472 A18 1.98184 -0.00002 -0.00008 -0.00028 -0.00037 1.98148 A19 2.01557 0.00001 0.00008 0.00015 0.00023 2.01580 A20 1.94559 0.00006 0.00011 0.00058 0.00069 1.94628 A21 1.86371 -0.00001 -0.00008 -0.00025 -0.00033 1.86337 A22 1.80997 -0.00002 -0.00003 -0.00014 -0.00017 1.80980 A23 1.82962 -0.00002 -0.00001 -0.00009 -0.00010 1.82952 A24 1.29308 0.00000 -0.00001 -0.00003 -0.00005 1.29304 A25 2.08088 0.00000 0.00002 0.00003 0.00005 2.08093 A26 2.06581 0.00000 0.00000 0.00000 0.00000 2.06581 A27 2.08213 0.00000 0.00002 0.00002 0.00004 2.08217 A28 2.06683 0.00000 -0.00001 0.00000 -0.00001 2.06683 A29 1.84433 0.00000 -0.00001 -0.00001 -0.00002 1.84431 D1 0.00117 0.00002 0.00028 0.00178 0.00206 0.00322 D2 3.13799 0.00006 -0.00055 0.00286 0.00231 3.14029 D3 3.13468 0.00000 0.00116 0.00041 0.00157 3.13625 D4 -0.01168 0.00003 0.00033 0.00149 0.00182 -0.00986 D5 0.00903 -0.00001 -0.00024 -0.00266 -0.00290 0.00613 D6 -3.12498 0.00001 -0.00107 -0.00138 -0.00245 -3.12743 D7 -1.65665 -0.00004 -0.00115 -0.00401 -0.00516 -1.66181 D8 0.41594 -0.00002 -0.00101 -0.00352 -0.00453 0.41141 D9 2.58031 -0.00004 -0.00113 -0.00395 -0.00509 2.57522 D10 1.47709 -0.00007 -0.00029 -0.00534 -0.00563 1.47146 D11 -2.73350 -0.00004 -0.00016 -0.00485 -0.00501 -2.73851 D12 -0.56914 -0.00006 -0.00028 -0.00529 -0.00556 -0.57470 D13 0.00030 -0.00002 -0.00031 -0.00193 -0.00225 -0.00195 D14 -3.13460 0.00000 -0.00119 -0.00056 -0.00175 -3.13636 D15 -3.13652 -0.00006 0.00052 -0.00302 -0.00250 -3.13902 D16 0.01176 -0.00003 -0.00037 -0.00164 -0.00201 0.00975 D17 -0.01250 0.00002 0.00032 0.00303 0.00335 -0.00915 D18 3.12282 -0.00001 0.00115 0.00175 0.00289 3.12572 D19 -2.48614 0.00004 0.00107 0.00359 0.00466 -2.48148 D20 -0.32497 0.00001 0.00095 0.00312 0.00407 -0.32089 D21 1.76042 0.00003 0.00108 0.00356 0.00464 1.76506 D22 0.66195 0.00006 0.00021 0.00493 0.00514 0.66709 D23 2.82312 0.00004 0.00010 0.00445 0.00455 2.82768 D24 -1.37468 0.00006 0.00023 0.00489 0.00512 -1.36956 D25 -0.01274 0.00000 0.00015 0.00234 0.00248 -0.01025 D26 1.99544 0.00000 0.00016 0.00234 0.00250 1.99794 D27 -2.00437 0.00000 0.00016 0.00235 0.00251 -2.00185 D28 0.01476 0.00000 -0.00020 -0.00255 -0.00275 0.01201 D29 -1.99191 -0.00001 -0.00021 -0.00257 -0.00278 -1.99469 D30 2.00515 0.00000 -0.00021 -0.00257 -0.00277 2.00238 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009724 0.001800 NO RMS Displacement 0.002836 0.001200 NO Predicted change in Energy=-1.807352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950491 -1.160994 0.004673 2 6 0 -0.736977 -0.493032 0.079192 3 6 0 0.478189 -1.159517 0.024698 4 1 0 -1.968276 -2.269760 -0.099552 5 1 0 0.499050 -2.268208 -0.080440 6 6 0 -3.237477 -0.485056 0.066028 7 1 0 -3.648638 -0.482874 1.104647 8 1 0 -3.225722 0.583020 -0.228241 9 1 0 -4.030248 -0.975486 -0.535547 10 6 0 1.764026 -0.483570 0.106977 11 1 0 2.538769 -0.922248 -0.556723 12 1 0 1.744874 0.604032 -0.099900 13 1 0 2.208913 -0.572519 1.127446 14 8 0 -0.732777 -3.897396 -0.232480 15 1 0 -0.738781 -4.551908 0.475136 16 1 0 -0.726881 -4.402033 -1.053936 17 1 0 -0.738440 0.606120 0.181066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387207 0.000000 3 C 2.428763 1.387011 0.000000 4 H 1.113795 2.169057 2.689474 0.000000 5 H 2.689502 2.168985 1.113860 2.467401 0.000000 6 C 1.454987 2.500547 3.776609 2.196236 4.142791 7 H 2.133891 3.086978 4.319125 2.732521 4.668530 8 H 2.173027 2.728783 4.101142 3.120270 4.693109 9 H 2.156766 3.384716 4.546839 2.473249 4.732103 10 C 3.777170 2.501175 1.455010 4.142851 2.195500 11 H 4.530521 3.364390 2.154144 4.726336 2.489760 12 H 4.096581 2.719412 2.174884 4.695334 3.130849 13 H 4.348283 3.127846 2.134485 4.672800 2.694063 14 O 3.004490 3.418603 3.004756 2.047761 2.048113 15 H 3.631511 4.078143 3.632110 2.655207 2.656346 16 H 3.622458 4.069935 3.623472 2.645468 2.646472 17 H 2.150087 1.103864 2.149910 3.140371 3.140307 6 7 8 9 10 6 C 0.000000 7 H 1.117044 0.000000 8 H 1.107935 1.758289 0.000000 9 H 1.109460 1.754574 1.780630 0.000000 10 C 5.001671 5.503843 5.113470 5.850507 0.000000 11 H 5.826145 6.421620 5.966832 6.569267 1.110478 12 H 5.102691 5.632252 4.972296 6.003057 1.107268 13 H 5.549542 5.858281 5.719127 6.469548 1.116778 14 O 4.243428 4.684988 5.127272 4.416188 4.243049 15 H 4.790629 5.041883 5.748660 4.964476 4.790715 16 H 4.785406 5.343777 5.637085 4.787711 4.786093 17 H 2.729301 3.241630 2.520840 3.721695 2.730431 11 12 13 14 15 11 H 0.000000 12 H 1.780024 0.000000 13 H 1.751439 1.762380 0.000000 14 O 4.433920 5.139959 4.643031 0.000000 15 H 4.998149 5.751775 4.994991 0.963920 0.000000 16 H 4.797978 5.663960 5.295516 0.964097 1.536446 17 H 3.690574 2.499159 3.312358 4.522467 5.166404 16 17 16 H 0.000000 17 H 5.158193 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214992 -0.236824 -0.009346 2 6 0 0.001368 -0.908730 -0.007725 3 6 0 -1.213769 -0.239969 -0.008858 4 1 0 1.232868 0.876828 -0.008528 5 1 0 -1.234531 0.873697 -0.009263 6 6 0 2.501898 -0.915648 -0.001701 7 1 0 2.904819 -1.015687 1.035331 8 1 0 2.493182 -1.951256 -0.395349 9 1 0 3.299086 -0.370803 -0.548086 10 6 0 -2.499770 -0.920549 -0.000838 11 1 0 -3.269520 -0.421238 -0.626406 12 1 0 -2.478259 -1.983831 -0.309078 13 1 0 -2.952787 -0.928078 1.019903 14 8 0 -0.002617 2.509855 0.002626 15 1 0 -0.002653 3.094804 0.768770 16 1 0 -0.002338 3.089625 -0.767667 17 1 0 0.002752 -2.012591 -0.009824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9475618 2.0684911 1.2410062 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9819513811 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 -0.000003 -0.000009 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.188027485269 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 1.0087 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 0.000056451 0.000003241 -0.000051279 2 6 -0.000003813 -0.000002968 -0.000149623 3 6 -0.000046419 0.000004288 -0.000056935 4 1 0.000000401 -0.000041499 0.000110669 5 1 -0.000005618 -0.000041727 0.000106705 6 6 0.000135810 0.000056967 -0.000002030 7 1 -0.000079520 -0.000060488 0.000137133 8 1 0.000026535 0.000103028 0.000004778 9 1 -0.000116842 -0.000072034 -0.000134440 10 6 -0.000119971 0.000048728 0.000020981 11 1 0.000100826 -0.000052455 -0.000134114 12 1 -0.000024671 0.000087011 0.000012374 13 1 0.000076129 -0.000059745 0.000111115 14 8 0.000000787 -0.000016186 -0.000023911 15 1 0.000000563 0.000000310 0.000005032 16 1 -0.000000147 0.000006732 0.000001529 17 1 -0.000000501 0.000036798 0.000042016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149623 RMS 0.000068842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188229 RMS 0.000045967 Search for a local minimum. Step number 3 out of a maximum of 86 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= -2.89D-06 DEPred=-1.81D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0631D-02 Trust test= 1.60D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00155 0.00333 0.00530 0.01360 0.01577 Eigenvalues --- 0.01716 0.02049 0.02452 0.04386 0.05033 Eigenvalues --- 0.06659 0.06751 0.06796 0.07364 0.07385 Eigenvalues --- 0.07718 0.10228 0.11127 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16022 0.16360 Eigenvalues --- 0.18164 0.18389 0.20926 0.22243 0.22479 Eigenvalues --- 0.31292 0.31735 0.31951 0.32188 0.32481 Eigenvalues --- 0.32712 0.32814 0.33215 0.37583 0.39047 Eigenvalues --- 0.46082 0.47289 0.54471 0.54596 0.57436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.41440561D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28406 -1.09695 -0.18711 Iteration 1 RMS(Cart)= 0.00828750 RMS(Int)= 0.00005115 Iteration 2 RMS(Cart)= 0.00005539 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62144 -0.00001 0.00005 -0.00013 -0.00008 2.62136 R2 2.10477 0.00004 -0.00026 0.00004 -0.00023 2.10454 R3 2.74953 0.00004 0.00024 0.00001 0.00025 2.74978 R4 2.62107 -0.00001 0.00006 -0.00011 -0.00005 2.62102 R5 2.08600 0.00004 -0.00030 0.00005 -0.00025 2.08575 R6 2.10489 0.00004 -0.00026 0.00005 -0.00021 2.10468 R7 2.74957 0.00004 0.00021 0.00000 0.00022 2.74979 R8 3.86971 0.00000 0.00013 0.00018 0.00031 3.87002 R9 3.87037 0.00000 0.00002 0.00010 0.00012 3.87050 R10 2.11091 0.00016 -0.00163 0.00008 -0.00155 2.10936 R11 2.09369 0.00010 -0.00071 0.00014 -0.00057 2.09313 R12 2.09657 0.00019 -0.00116 0.00040 -0.00076 2.09582 R13 2.09850 0.00017 -0.00106 0.00037 -0.00070 2.09780 R14 2.09243 0.00008 -0.00055 0.00014 -0.00041 2.09202 R15 2.11040 0.00014 -0.00147 0.00005 -0.00142 2.10899 R16 1.82155 0.00000 -0.00008 -0.00002 -0.00010 1.82145 R17 1.82188 0.00000 -0.00010 -0.00005 -0.00015 1.82173 A1 2.09248 0.00001 -0.00014 0.00007 -0.00008 2.09239 A2 2.15055 -0.00001 0.00039 0.00001 0.00040 2.15095 A3 2.04013 0.00000 -0.00024 -0.00008 -0.00031 2.03981 A4 2.13284 -0.00002 0.00009 -0.00012 -0.00003 2.13281 A5 2.07517 0.00001 -0.00005 0.00006 0.00002 2.07519 A6 2.07517 0.00001 -0.00005 0.00006 0.00001 2.07518 A7 2.09256 0.00001 -0.00012 0.00007 -0.00006 2.09250 A8 2.15171 -0.00001 0.00035 -0.00001 0.00034 2.15205 A9 2.03890 0.00000 -0.00023 -0.00005 -0.00028 2.03862 A10 2.47784 0.00000 0.00013 0.00008 0.00021 2.47805 A11 2.47755 0.00001 0.00014 0.00011 0.00024 2.47780 A12 1.94518 -0.00001 0.00102 0.00024 0.00126 1.94644 A13 2.01227 -0.00002 0.00046 0.00008 0.00054 2.01281 A14 1.98649 -0.00002 -0.00053 -0.00048 -0.00101 1.98549 A15 1.82242 0.00002 -0.00013 0.00042 0.00029 1.82271 A16 1.81523 0.00000 -0.00037 -0.00020 -0.00056 1.81466 A17 1.86472 0.00002 -0.00054 -0.00003 -0.00057 1.86415 A18 1.98148 -0.00002 -0.00054 -0.00047 -0.00101 1.98046 A19 2.01580 -0.00002 0.00037 -0.00001 0.00036 2.01616 A20 1.94628 0.00000 0.00098 0.00035 0.00133 1.94760 A21 1.86337 0.00001 -0.00050 -0.00009 -0.00059 1.86279 A22 1.80980 0.00000 -0.00024 -0.00009 -0.00033 1.80947 A23 1.82952 0.00002 -0.00014 0.00036 0.00022 1.82974 A24 1.29304 -0.00001 -0.00007 -0.00016 -0.00024 1.29280 A25 2.08093 0.00000 0.00008 0.00000 0.00008 2.08101 A26 2.06581 0.00000 -0.00001 0.00003 0.00002 2.06583 A27 2.08217 0.00000 0.00006 -0.00001 0.00005 2.08222 A28 2.06683 0.00000 -0.00001 0.00003 0.00002 2.06684 A29 1.84431 0.00000 -0.00004 0.00006 0.00002 1.84433 D1 0.00322 0.00000 0.00289 0.00102 0.00391 0.00714 D2 3.14029 0.00002 0.00247 0.00095 0.00341 -3.13948 D3 3.13625 -0.00001 0.00306 0.00170 0.00476 3.14101 D4 -0.00986 0.00001 0.00264 0.00163 0.00426 -0.00560 D5 0.00613 -0.00001 -0.00394 -0.00351 -0.00745 -0.00132 D6 -3.12743 0.00000 -0.00410 -0.00415 -0.00825 -3.13568 D7 -1.66181 -0.00005 -0.00766 -0.00887 -0.01654 -1.67835 D8 0.41141 -0.00003 -0.00674 -0.00808 -0.01481 0.39660 D9 2.57522 -0.00004 -0.00756 -0.00847 -0.01602 2.55920 D10 1.47146 -0.00006 -0.00750 -0.00821 -0.01571 1.45575 D11 -2.73851 -0.00004 -0.00657 -0.00742 -0.01399 -2.75250 D12 -0.57470 -0.00005 -0.00739 -0.00780 -0.01519 -0.58989 D13 -0.00195 0.00000 -0.00317 -0.00119 -0.00436 -0.00631 D14 -3.13636 0.00001 -0.00333 -0.00186 -0.00519 -3.14155 D15 -3.13902 -0.00002 -0.00274 -0.00112 -0.00386 3.14031 D16 0.00975 -0.00001 -0.00291 -0.00179 -0.00469 0.00506 D17 -0.00915 0.00001 0.00460 0.00391 0.00851 -0.00064 D18 3.12572 0.00000 0.00475 0.00454 0.00929 3.13501 D19 -2.48148 0.00004 0.00694 0.00785 0.01479 -2.46669 D20 -0.32089 0.00003 0.00609 0.00731 0.01340 -0.30750 D21 1.76506 0.00004 0.00693 0.00804 0.01497 1.78003 D22 0.66709 0.00005 0.00678 0.00719 0.01398 0.68107 D23 2.82768 0.00004 0.00593 0.00665 0.01259 2.84026 D24 -1.36956 0.00005 0.00677 0.00739 0.01416 -1.35540 D25 -0.01025 0.00001 0.00332 0.00386 0.00718 -0.00307 D26 1.99794 0.00000 0.00336 0.00376 0.00712 2.00506 D27 -2.00185 0.00001 0.00337 0.00390 0.00728 -1.99458 D28 0.01201 -0.00001 -0.00370 -0.00409 -0.00780 0.00422 D29 -1.99469 0.00000 -0.00375 -0.00402 -0.00777 -2.00246 D30 2.00238 -0.00001 -0.00375 -0.00414 -0.00789 1.99449 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.029218 0.001800 NO RMS Displacement 0.008288 0.001200 NO Predicted change in Energy=-3.834379D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950443 -1.160769 0.007774 2 6 0 -0.736951 -0.492910 0.082784 3 6 0 0.478155 -1.159426 0.027988 4 1 0 -1.968202 -2.269704 -0.093337 5 1 0 0.498863 -2.268338 -0.073605 6 6 0 -3.237763 -0.484704 0.063611 7 1 0 -3.660211 -0.493034 1.096773 8 1 0 -3.223395 0.585866 -0.220168 9 1 0 -4.023786 -0.968875 -0.551008 10 6 0 1.764423 -0.483366 0.104446 11 1 0 2.532190 -0.916088 -0.570557 12 1 0 1.743332 0.605628 -0.093573 13 1 0 2.219808 -0.580626 1.118686 14 8 0 -0.732818 -3.897438 -0.228619 15 1 0 -0.739000 -4.553079 0.477880 16 1 0 -0.726728 -4.400664 -1.050846 17 1 0 -0.738364 0.606097 0.184818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387165 0.000000 3 C 2.428683 1.386985 0.000000 4 H 1.113676 2.168870 2.689256 0.000000 5 H 2.689318 2.168833 1.113749 2.467144 0.000000 6 C 1.455120 2.500899 3.776845 2.196052 4.142771 7 H 2.134267 3.094128 4.325789 2.726869 4.671122 8 H 2.173269 2.727259 4.099890 3.121838 4.692884 9 H 2.155878 3.381053 4.543018 2.475287 4.729786 10 C 3.777361 2.501486 1.455126 4.142779 2.195330 11 H 4.526405 3.360538 2.153261 4.723722 2.491979 12 H 4.095657 2.718398 2.175056 4.695000 3.131898 13 H 4.354502 3.134200 2.134945 4.675619 2.689160 14 O 3.004638 3.418743 3.004832 2.047924 2.048178 15 H 3.632680 4.079348 3.633284 2.655378 2.656404 16 H 3.621474 4.068877 3.622326 2.645576 2.646485 17 H 2.149953 1.103734 2.149787 3.140080 3.140046 6 7 8 9 10 6 C 0.000000 7 H 1.116225 0.000000 8 H 1.107635 1.757603 0.000000 9 H 1.109058 1.753224 1.779691 0.000000 10 C 5.002353 5.514659 5.111454 5.845401 0.000000 11 H 5.820706 6.426881 5.958641 6.556218 1.110110 12 H 5.101454 5.641122 4.968380 5.995662 1.107052 13 H 5.559448 5.880712 5.725530 6.474649 1.116028 14 O 4.243454 4.681480 5.128651 4.417113 4.242999 15 H 4.792402 5.039888 5.750500 4.969402 4.792614 16 H 4.783519 5.337336 5.638160 4.785145 4.783906 17 H 2.729749 3.252221 2.517896 3.716984 2.730812 11 12 13 14 15 11 H 0.000000 12 H 1.779166 0.000000 13 H 1.750331 1.761761 0.000000 14 O 4.434597 5.140736 4.640525 0.000000 15 H 5.002760 5.753329 4.994553 0.963870 0.000000 16 H 4.795153 5.663967 5.289766 0.964018 1.536354 17 H 3.685670 2.497262 3.321326 4.522475 5.167493 16 17 16 H 0.000000 17 H 5.157000 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214948 -0.237102 -0.007038 2 6 0 0.001370 -0.909000 -0.004014 3 6 0 -1.213733 -0.240235 -0.006308 4 1 0 1.232725 0.876430 -0.004571 5 1 0 -1.234417 0.873320 -0.004628 6 6 0 2.502261 -0.915475 -0.004022 7 1 0 2.916523 -1.003156 1.028769 8 1 0 2.490890 -1.955058 -0.386112 9 1 0 3.292777 -0.376336 -0.564757 10 6 0 -2.500090 -0.920431 -0.003182 11 1 0 -3.262802 -0.426857 -0.641147 12 1 0 -2.476668 -1.986325 -0.301316 13 1 0 -2.963545 -0.917780 1.012062 14 8 0 -0.002696 2.509734 0.002116 15 1 0 -0.002560 3.096920 0.766483 16 1 0 -0.002641 3.087155 -0.769839 17 1 0 0.002750 -2.012733 -0.004488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9480175 2.0679879 1.2408709 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9836403071 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 -0.000007 -0.000014 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.188022233136 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0087 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 -0.000006861 0.000035230 0.000022112 2 6 -0.000002394 -0.000008472 -0.000143313 3 6 0.000012107 0.000031830 0.000013866 4 1 -0.000009980 -0.000102649 0.000072488 5 1 0.000002450 -0.000098095 0.000061586 6 6 0.000462749 0.000122644 -0.000160268 7 1 -0.000175379 -0.000124450 0.000484461 8 1 0.000067034 0.000236752 -0.000041507 9 1 -0.000325056 -0.000220546 -0.000277554 10 6 -0.000428184 0.000139709 -0.000089484 11 1 0.000289761 -0.000174816 -0.000281026 12 1 -0.000060223 0.000194163 -0.000018589 13 1 0.000173021 -0.000143317 0.000407125 14 8 0.000000373 0.000011754 -0.000039819 15 1 0.000000477 -0.000008474 0.000035941 16 1 -0.000000074 -0.000010881 -0.000019133 17 1 0.000000181 0.000119621 -0.000026884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484461 RMS 0.000175082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515714 RMS 0.000120978 Search for a local minimum. Step number 4 out of a maximum of 86 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= -5.25D-06 DEPred=-3.83D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 5.0454D-01 1.7455D-01 Trust test= 1.37D+00 RLast= 5.82D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00083 0.00286 0.00530 0.01360 0.01577 Eigenvalues --- 0.01737 0.02153 0.02511 0.04386 0.05034 Eigenvalues --- 0.06657 0.06771 0.06803 0.07370 0.07393 Eigenvalues --- 0.07716 0.10242 0.11129 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16021 0.16591 Eigenvalues --- 0.18165 0.18390 0.20928 0.22266 0.22480 Eigenvalues --- 0.31292 0.31735 0.32033 0.32195 0.32483 Eigenvalues --- 0.32722 0.32820 0.33215 0.37583 0.39283 Eigenvalues --- 0.46264 0.47290 0.54533 0.54607 0.80069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.46637590D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.81172 -2.90308 0.76212 0.32925 Iteration 1 RMS(Cart)= 0.01501086 RMS(Int)= 0.00017592 Iteration 2 RMS(Cart)= 0.00018829 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62136 0.00001 -0.00016 0.00018 0.00002 2.62138 R2 2.10454 0.00010 -0.00012 0.00002 -0.00010 2.10445 R3 2.74978 -0.00002 0.00033 -0.00015 0.00017 2.74995 R4 2.62102 0.00001 -0.00011 0.00017 0.00006 2.62108 R5 2.08575 0.00012 -0.00013 0.00005 -0.00008 2.08568 R6 2.10468 0.00010 -0.00010 0.00002 -0.00008 2.10460 R7 2.74979 -0.00001 0.00029 -0.00014 0.00015 2.74994 R8 3.87002 0.00001 0.00045 0.00027 0.00072 3.87073 R9 3.87050 0.00001 0.00021 0.00021 0.00043 3.87092 R10 2.10936 0.00052 -0.00111 0.00005 -0.00105 2.10830 R11 2.09313 0.00024 -0.00027 -0.00016 -0.00043 2.09270 R12 2.09582 0.00048 -0.00013 0.00017 0.00004 2.09586 R13 2.09780 0.00044 -0.00012 0.00017 0.00005 2.09785 R14 2.09202 0.00020 -0.00015 -0.00012 -0.00027 2.09176 R15 2.10899 0.00045 -0.00104 0.00000 -0.00104 2.10795 R16 1.82145 0.00003 -0.00010 0.00001 -0.00009 1.82136 R17 1.82173 0.00002 -0.00018 -0.00003 -0.00020 1.82153 A1 2.09239 0.00003 -0.00002 -0.00004 -0.00007 2.09232 A2 2.15095 -0.00005 0.00035 0.00017 0.00054 2.15149 A3 2.03981 0.00002 -0.00034 -0.00013 -0.00046 2.03935 A4 2.13281 -0.00004 -0.00015 0.00000 -0.00017 2.13265 A5 2.07519 0.00002 0.00008 0.00001 0.00009 2.07528 A6 2.07518 0.00002 0.00007 -0.00001 0.00007 2.07525 A7 2.09250 0.00002 0.00000 -0.00005 -0.00006 2.09243 A8 2.15205 -0.00005 0.00028 0.00014 0.00044 2.15249 A9 2.03862 0.00003 -0.00028 -0.00010 -0.00037 2.03825 A10 2.47805 -0.00001 0.00026 0.00006 0.00029 2.47834 A11 2.47780 0.00000 0.00031 0.00010 0.00037 2.47817 A12 1.94644 -0.00010 0.00132 -0.00013 0.00118 1.94762 A13 2.01281 -0.00004 0.00051 0.00054 0.00105 2.01385 A14 1.98549 0.00000 -0.00130 -0.00055 -0.00186 1.98363 A15 1.82271 0.00009 0.00065 0.00077 0.00142 1.82414 A16 1.81466 0.00002 -0.00068 -0.00063 -0.00131 1.81335 A17 1.86415 0.00005 -0.00050 0.00000 -0.00050 1.86365 A18 1.98046 0.00000 -0.00131 -0.00057 -0.00188 1.97859 A19 2.01616 -0.00004 0.00027 0.00043 0.00070 2.01686 A20 1.94760 -0.00008 0.00148 0.00003 0.00151 1.94911 A21 1.86279 0.00004 -0.00058 -0.00009 -0.00067 1.86212 A22 1.80947 0.00001 -0.00038 -0.00050 -0.00088 1.80859 A23 1.82974 0.00008 0.00052 0.00069 0.00121 1.83095 A24 1.29280 0.00000 -0.00037 -0.00005 -0.00045 1.29235 A25 2.08101 -0.00002 0.00007 -0.00008 0.00000 2.08101 A26 2.06583 0.00001 0.00005 0.00011 0.00016 2.06598 A27 2.08222 -0.00002 0.00002 -0.00011 -0.00008 2.08214 A28 2.06684 0.00001 0.00004 0.00011 0.00016 2.06701 A29 1.84433 0.00001 0.00008 0.00001 0.00009 1.84442 D1 0.00714 -0.00004 0.00440 0.00017 0.00458 0.01171 D2 -3.13948 -0.00001 0.00454 -0.00017 0.00437 -3.13511 D3 3.14101 -0.00005 0.00508 0.00001 0.00509 -3.13708 D4 -0.00560 -0.00002 0.00521 -0.00033 0.00488 -0.00072 D5 -0.00132 0.00000 -0.00995 -0.00365 -0.01360 -0.01492 D6 -3.13568 0.00002 -0.01058 -0.00350 -0.01408 3.13342 D7 -1.67835 -0.00006 -0.02250 -0.01042 -0.03293 -1.71127 D8 0.39660 -0.00004 -0.02028 -0.00913 -0.02941 0.36719 D9 2.55920 -0.00001 -0.02168 -0.00915 -0.03082 2.52837 D10 1.45575 -0.00007 -0.02185 -0.01058 -0.03243 1.42332 D11 -2.75250 -0.00006 -0.01963 -0.00928 -0.02891 -2.78140 D12 -0.58989 -0.00002 -0.02102 -0.00930 -0.03032 -0.62022 D13 -0.00631 0.00004 -0.00495 -0.00017 -0.00512 -0.01143 D14 -3.14155 0.00005 -0.00560 -0.00011 -0.00571 3.13592 D15 3.14031 0.00001 -0.00509 0.00017 -0.00491 3.13539 D16 0.00506 0.00003 -0.00573 0.00022 -0.00551 -0.00045 D17 -0.00064 0.00000 0.01124 0.00364 0.01488 0.01424 D18 3.13501 -0.00002 0.01185 0.00359 0.01544 -3.13274 D19 -2.46669 0.00001 0.02001 0.00847 0.02848 -2.43821 D20 -0.30750 0.00003 0.01831 0.00821 0.02652 -0.28097 D21 1.78003 0.00005 0.02034 0.00946 0.02981 1.80984 D22 0.68107 0.00003 0.01938 0.00852 0.02790 0.70897 D23 2.84026 0.00005 0.01768 0.00826 0.02594 2.86621 D24 -1.35540 0.00006 0.01971 0.00952 0.02923 -1.32617 D25 -0.00307 0.00002 0.01006 0.00446 0.01452 0.01145 D26 2.00506 0.00000 0.00991 0.00431 0.01422 2.01928 D27 -1.99458 0.00001 0.01019 0.00436 0.01456 -1.98002 D28 0.00422 -0.00002 -0.01082 -0.00446 -0.01527 -0.01105 D29 -2.00246 0.00000 -0.01072 -0.00435 -0.01506 -2.01752 D30 1.99449 -0.00001 -0.01094 -0.00437 -0.01531 1.97918 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.051618 0.001800 NO RMS Displacement 0.015017 0.001200 NO Predicted change in Energy=-2.612312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950387 -1.160093 0.012069 2 6 0 -0.736877 -0.492086 0.085687 3 6 0 0.478135 -1.158974 0.032589 4 1 0 -1.968139 -2.269592 -0.082053 5 1 0 0.498552 -2.268510 -0.061491 6 6 0 -3.238081 -0.483934 0.059927 7 1 0 -3.679832 -0.514170 1.083965 8 1 0 -3.219533 0.591721 -0.202706 9 1 0 -4.012559 -0.956041 -0.578324 10 6 0 1.764940 -0.482867 0.100662 11 1 0 2.520874 -0.903999 -0.594760 12 1 0 1.740788 0.609047 -0.079311 13 1 0 2.238201 -0.597862 1.104202 14 8 0 -0.732915 -3.897594 -0.221269 15 1 0 -0.739312 -4.554937 0.483579 16 1 0 -0.726570 -4.398669 -1.044680 17 1 0 -0.738174 0.607131 0.184960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387177 0.000000 3 C 2.428609 1.387016 0.000000 4 H 1.113626 2.168794 2.689027 0.000000 5 H 2.689108 2.168785 1.113704 2.466776 0.000000 6 C 1.455210 2.501350 3.777127 2.195788 4.142690 7 H 2.134750 3.107737 4.337033 2.714958 4.674256 8 H 2.173870 2.724223 4.097932 3.125324 4.693082 9 H 2.154704 3.374352 4.536598 2.480192 4.726500 10 C 3.777584 2.501879 1.455205 4.142662 2.195120 11 H 4.519513 3.353449 2.152060 4.720058 2.497209 12 H 4.094262 2.716347 2.175480 4.694966 3.134294 13 H 4.364989 3.146371 2.135658 4.679229 2.678859 14 O 3.005096 3.419316 3.005183 2.048305 2.048403 15 H 3.635106 4.082289 3.635675 2.655704 2.656531 16 H 3.619782 4.066845 3.620420 2.645962 2.646727 17 H 2.149985 1.103692 2.149826 3.140007 3.139990 6 7 8 9 10 6 C 0.000000 7 H 1.115667 0.000000 8 H 1.107409 1.757951 0.000000 9 H 1.109082 1.751903 1.779198 0.000000 10 C 5.003187 5.532938 5.108008 5.836472 0.000000 11 H 5.811251 6.435746 5.945011 6.533660 1.110135 12 H 5.099327 5.656673 4.961886 5.983269 1.106910 13 H 5.576124 5.918659 5.736722 6.483146 1.115478 14 O 4.243584 4.672849 5.132014 4.419987 4.243027 15 H 4.795456 5.033381 5.754179 4.979341 4.795796 16 H 4.780480 5.323741 5.641611 4.781934 4.780474 17 H 2.730494 3.273970 2.511507 3.707790 2.731443 11 12 13 14 15 11 H 0.000000 12 H 1.778631 0.000000 13 H 1.749313 1.762030 0.000000 14 O 4.437144 5.142876 4.633858 0.000000 15 H 5.012083 5.756255 4.990912 0.963822 0.000000 16 H 4.791768 5.665422 5.277660 0.963910 1.536281 17 H 3.675985 2.493009 3.340033 4.523008 5.170699 16 17 16 H 0.000000 17 H 5.154628 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214899 -0.237681 -0.003657 2 6 0 0.001349 -0.909650 -0.000188 3 6 0 -1.213708 -0.240737 -0.002551 4 1 0 1.232558 0.875786 0.002797 5 1 0 -1.234216 0.872761 0.003646 6 6 0 2.502684 -0.915352 -0.006773 7 1 0 2.936326 -0.977569 1.019286 8 1 0 2.487015 -1.962941 -0.365472 9 1 0 3.281813 -0.387583 -0.593698 10 6 0 -2.500501 -0.920277 -0.005915 11 1 0 -3.251246 -0.438177 -0.666492 12 1 0 -2.474111 -1.991511 -0.283422 13 1 0 -2.981744 -0.896266 1.000127 14 8 0 -0.002753 2.509663 0.001178 15 1 0 -0.002407 3.100766 0.762460 16 1 0 -0.002984 3.082950 -0.773718 17 1 0 0.002689 -2.013342 -0.000434 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9482986 2.0672360 1.2406298 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9796468229 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000690 -0.000012 -0.000012 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.188011983717 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0087 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 -0.000013796 0.000081199 0.000141298 2 6 -0.000001589 -0.000065167 -0.000139597 3 6 0.000014679 0.000073667 0.000129563 4 1 -0.000015673 -0.000128715 0.000008305 5 1 0.000008497 -0.000119312 -0.000011340 6 6 0.000680118 0.000213495 -0.000261740 7 1 -0.000243781 -0.000195097 0.000681347 8 1 0.000088879 0.000269286 -0.000065201 9 1 -0.000433328 -0.000285132 -0.000350446 10 6 -0.000635214 0.000240032 -0.000154352 11 1 0.000391654 -0.000228673 -0.000354419 12 1 -0.000079623 0.000215208 -0.000039365 13 1 0.000238704 -0.000220335 0.000571866 14 8 -0.000000610 0.000052316 -0.000058636 15 1 0.000000532 -0.000015673 0.000066579 16 1 0.000000062 -0.000037941 -0.000037232 17 1 0.000000490 0.000150841 -0.000126631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681347 RMS 0.000245534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000727202 RMS 0.000164886 Search for a local minimum. Step number 5 out of a maximum of 86 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= -1.02D-05 DEPred=-2.61D-06 R= 3.92D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3947D-01 Trust test= 3.92D+00 RLast= 1.13D-01 DXMaxT set to 3.39D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00025 0.00269 0.00530 0.01360 0.01577 Eigenvalues --- 0.01735 0.02241 0.02799 0.04385 0.05034 Eigenvalues --- 0.06653 0.06776 0.06807 0.07370 0.07463 Eigenvalues --- 0.07712 0.10282 0.11133 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16034 0.16831 Eigenvalues --- 0.18175 0.18390 0.20934 0.22290 0.22478 Eigenvalues --- 0.31291 0.31735 0.32112 0.32205 0.32486 Eigenvalues --- 0.32761 0.32863 0.33218 0.37583 0.39364 Eigenvalues --- 0.46190 0.47290 0.54490 0.54607 0.89865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.66626812D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.27262 -6.83326 2.88619 0.08734 -0.41289 Iteration 1 RMS(Cart)= 0.05376768 RMS(Int)= 0.00229701 Iteration 2 RMS(Cart)= 0.00243827 RMS(Int)= 0.00008633 Iteration 3 RMS(Cart)= 0.00000369 RMS(Int)= 0.00008628 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62138 -0.00005 0.00025 -0.00051 -0.00022 2.62117 R2 2.10445 0.00013 -0.00004 -0.00003 -0.00007 2.10438 R3 2.74995 -0.00008 -0.00002 0.00022 0.00020 2.75015 R4 2.62108 -0.00004 0.00034 -0.00047 -0.00010 2.62098 R5 2.08568 0.00014 0.00008 -0.00021 -0.00014 2.08554 R6 2.10460 0.00012 -0.00002 -0.00005 -0.00008 2.10452 R7 2.74994 -0.00007 -0.00002 0.00017 0.00015 2.75009 R8 3.87073 0.00000 0.00232 0.00028 0.00258 3.87331 R9 3.87092 0.00001 0.00149 0.00015 0.00161 3.87253 R10 2.10830 0.00073 -0.00162 -0.00007 -0.00169 2.10662 R11 2.09270 0.00028 -0.00090 -0.00055 -0.00145 2.09125 R12 2.09586 0.00063 0.00128 0.00024 0.00151 2.09738 R13 2.09785 0.00058 0.00121 0.00026 0.00146 2.09932 R14 2.09176 0.00022 -0.00051 -0.00044 -0.00096 2.09080 R15 2.10795 0.00064 -0.00178 -0.00013 -0.00192 2.10603 R16 1.82136 0.00006 -0.00018 0.00004 -0.00014 1.82122 R17 1.82153 0.00005 -0.00054 -0.00001 -0.00055 1.82098 A1 2.09232 0.00004 -0.00015 -0.00008 -0.00040 2.09192 A2 2.15149 -0.00008 0.00145 0.00016 0.00170 2.15319 A3 2.03935 0.00004 -0.00129 -0.00008 -0.00129 2.03806 A4 2.13265 -0.00003 -0.00057 0.00018 -0.00053 2.13212 A5 2.07528 0.00001 0.00031 -0.00010 0.00028 2.07556 A6 2.07525 0.00001 0.00025 -0.00008 0.00025 2.07550 A7 2.09243 0.00003 -0.00017 -0.00007 -0.00043 2.09200 A8 2.15249 -0.00008 0.00117 0.00011 0.00137 2.15386 A9 2.03825 0.00005 -0.00099 -0.00003 -0.00093 2.03732 A10 2.47834 -0.00002 0.00074 0.00007 0.00046 2.47879 A11 2.47817 -0.00002 0.00101 0.00011 0.00075 2.47892 A12 1.94762 -0.00017 0.00229 0.00026 0.00252 1.95014 A13 2.01385 -0.00006 0.00337 0.00076 0.00411 2.01796 A14 1.98363 0.00002 -0.00563 -0.00078 -0.00642 1.97721 A15 1.82414 0.00015 0.00527 0.00157 0.00681 1.83094 A16 1.81335 0.00002 -0.00433 -0.00138 -0.00572 1.80763 A17 1.86365 0.00006 -0.00097 -0.00049 -0.00145 1.86220 A18 1.97859 0.00002 -0.00570 -0.00075 -0.00646 1.97213 A19 2.01686 -0.00005 0.00231 0.00049 0.00278 2.01964 A20 1.94911 -0.00014 0.00350 0.00050 0.00398 1.95310 A21 1.86212 0.00005 -0.00161 -0.00059 -0.00220 1.85991 A22 1.80859 0.00001 -0.00302 -0.00109 -0.00411 1.80448 A23 1.83095 0.00013 0.00455 0.00139 0.00590 1.83685 A24 1.29235 -0.00001 -0.00134 -0.00028 -0.00196 1.29039 A25 2.08101 -0.00003 -0.00016 -0.00027 -0.00035 2.08066 A26 2.06598 0.00003 0.00062 0.00042 0.00111 2.06710 A27 2.08214 -0.00003 -0.00042 -0.00035 -0.00069 2.08146 A28 2.06701 0.00003 0.00065 0.00043 0.00114 2.06815 A29 1.84442 0.00001 0.00030 0.00001 0.00029 1.84471 D1 0.01171 -0.00008 0.01075 -0.00205 0.00870 0.02041 D2 -3.13511 -0.00006 0.00960 -0.00086 0.00874 -3.12637 D3 -3.13708 -0.00009 0.01236 -0.00175 0.01061 -3.12648 D4 -0.00072 -0.00007 0.01120 -0.00056 0.01065 0.00993 D5 -0.01492 0.00001 -0.04044 -0.00520 -0.04565 -0.06057 D6 3.13342 0.00002 -0.04196 -0.00548 -0.04745 3.08598 D7 -1.71127 -0.00007 -0.10231 -0.02156 -0.12388 -1.83515 D8 0.36719 -0.00004 -0.09121 -0.01874 -0.10993 0.25726 D9 2.52837 0.00001 -0.09459 -0.01945 -0.11404 2.41433 D10 1.42332 -0.00008 -0.10074 -0.02126 -0.12202 1.30130 D11 -2.78140 -0.00005 -0.08964 -0.01845 -0.10807 -2.88948 D12 -0.62022 0.00000 -0.09302 -0.01915 -0.11218 -0.73240 D13 -0.01143 0.00008 -0.01205 0.00218 -0.00986 -0.02129 D14 3.13592 0.00009 -0.01406 0.00192 -0.01213 3.12379 D15 3.13539 0.00006 -0.01090 0.00098 -0.00991 3.12548 D16 -0.00045 0.00007 -0.01291 0.00073 -0.01218 -0.01263 D17 0.01424 -0.00002 0.04353 0.00490 0.04844 0.06268 D18 -3.13274 -0.00003 0.04541 0.00515 0.05057 -3.08217 D19 -2.43821 0.00000 0.08747 0.01773 0.10520 -2.33301 D20 -0.28097 0.00003 0.08224 0.01669 0.09892 -0.18205 D21 1.80984 0.00006 0.09269 0.01928 0.11199 1.92183 D22 0.70897 0.00001 0.08552 0.01748 0.10300 0.81197 D23 2.86621 0.00004 0.08029 0.01644 0.09672 2.96292 D24 -1.32617 0.00007 0.09074 0.01903 0.10978 -1.21638 D25 0.01145 0.00003 0.04477 0.00769 0.05245 0.06390 D26 2.01928 -0.00001 0.04365 0.00717 0.05073 2.07001 D27 -1.98002 0.00001 0.04470 0.00736 0.05213 -1.92789 D28 -0.01105 -0.00003 -0.04657 -0.00752 -0.05408 -0.06513 D29 -2.01752 0.00000 -0.04576 -0.00709 -0.05276 -2.07028 D30 1.97918 0.00000 -0.04653 -0.00720 -0.05381 1.92537 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.172706 0.001800 NO RMS Displacement 0.053841 0.001200 NO Predicted change in Energy=-6.556868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950048 -1.157157 0.025600 2 6 0 -0.736540 -0.488318 0.088799 3 6 0 0.477968 -1.156806 0.046815 4 1 0 -1.967663 -2.268541 -0.042204 5 1 0 0.497135 -2.268308 -0.019823 6 6 0 -3.238705 -0.481319 0.049088 7 1 0 -3.745903 -0.593771 1.035408 8 1 0 -3.210218 0.609769 -0.133590 9 1 0 -3.970023 -0.905979 -0.669716 10 6 0 1.766275 -0.481308 0.089492 11 1 0 2.478959 -0.857269 -0.675267 12 1 0 1.735353 0.619025 -0.022035 13 1 0 2.299598 -0.663505 1.050949 14 8 0 -0.733279 -3.897714 -0.194633 15 1 0 -0.740050 -4.560105 0.505368 16 1 0 -0.726389 -4.392409 -1.021549 17 1 0 -0.737359 0.612284 0.170343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387062 0.000000 3 C 2.428109 1.386964 0.000000 4 H 1.113590 2.168414 2.687935 0.000000 5 H 2.688014 2.168436 1.113663 2.464900 0.000000 6 C 1.455316 2.502489 3.777558 2.195004 4.141808 7 H 2.135933 3.156493 4.374404 2.669876 4.681981 8 H 2.176097 2.715573 4.093416 3.136394 4.694756 9 H 2.151012 3.347416 4.512312 2.501957 4.715273 10 C 3.777818 2.502826 1.455285 4.141720 2.194547 11 H 4.494135 3.325561 2.148276 4.707963 2.519577 12 H 4.091365 2.710858 2.177000 4.695825 3.141636 13 H 4.399378 3.189759 2.137748 4.688352 2.640230 14 O 3.006606 3.421158 3.006326 2.049669 2.049254 15 H 3.643395 4.093042 3.643664 2.656715 2.656838 16 H 3.613961 4.058928 3.614001 2.647771 2.648070 17 H 2.149997 1.103619 2.149874 3.139742 3.139736 6 7 8 9 10 6 C 0.000000 7 H 1.114775 0.000000 8 H 1.106642 1.761256 0.000000 9 H 1.109884 1.747899 1.778266 0.000000 10 C 5.005143 5.593882 5.099579 5.801884 0.000000 11 H 5.775613 6.461017 5.900199 6.449169 1.110910 12 H 5.094808 5.712550 4.946838 5.941081 1.106403 13 H 5.631138 6.045923 5.777754 6.505969 1.114463 14 O 4.243620 4.637342 5.143574 4.433136 4.242679 15 H 4.804993 5.004787 5.765205 5.016590 4.805331 16 H 4.770180 5.270501 5.655056 4.774949 4.769119 17 H 2.732655 3.354735 2.491469 3.668916 2.733252 11 12 13 14 15 11 H 0.000000 12 H 1.777387 0.000000 13 H 1.746292 1.764809 0.000000 14 O 4.449021 5.150229 4.605423 0.000000 15 H 5.046476 5.764474 4.971982 0.963747 0.000000 16 H 4.784494 5.672184 5.230351 0.963619 1.536159 17 H 3.635841 2.480193 3.409723 4.524743 5.183228 16 17 16 H 0.000000 17 H 5.144675 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214607 -0.239812 0.007327 2 6 0 0.001263 -0.911923 0.007254 3 6 0 -1.213499 -0.242581 0.009401 4 1 0 1.231724 0.873439 0.028861 5 1 0 -1.233172 0.870682 0.031819 6 6 0 2.503666 -0.914978 -0.013263 7 1 0 3.003057 -0.881707 0.982842 8 1 0 2.477612 -1.987945 -0.282928 9 1 0 3.240172 -0.433911 -0.690002 10 6 0 -2.501475 -0.919709 -0.012247 11 1 0 -3.208523 -0.483935 -0.750017 12 1 0 -2.468668 -2.007571 -0.211265 13 1 0 -3.042444 -0.815236 0.956498 14 8 0 -0.002940 2.509219 -0.002320 15 1 0 -0.002236 3.113438 0.748498 16 1 0 -0.003841 3.068532 -0.787004 17 1 0 0.002462 -2.015521 0.000424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9494242 2.0651979 1.2401012 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9681135243 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002574 -0.000042 -0.000039 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187981112570 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0087 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 -0.000109082 0.000129471 0.000295025 2 6 -0.000001913 -0.000065238 -0.000101866 3 6 0.000099377 0.000111528 0.000303449 4 1 -0.000053589 -0.000171821 -0.000138872 5 1 0.000050627 -0.000159032 -0.000176292 6 6 0.000960450 0.000267109 -0.000091201 7 1 -0.000387368 -0.000311273 0.000857816 8 1 0.000147199 0.000300882 -0.000140498 9 1 -0.000523380 -0.000305081 -0.000532121 10 6 -0.000887577 0.000290097 -0.000016079 11 1 0.000480498 -0.000236054 -0.000511230 12 1 -0.000128816 0.000237937 -0.000102209 13 1 0.000355711 -0.000328499 0.000728743 14 8 -0.000004683 0.000157343 -0.000110916 15 1 0.000000972 -0.000022167 0.000133534 16 1 0.000000719 -0.000115288 -0.000066708 17 1 0.000000856 0.000220087 -0.000330575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960450 RMS 0.000332033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966614 RMS 0.000222592 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -3.09D-05 DEPred=-6.56D-06 R= 4.71D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 5.7092D-01 1.2444D+00 Trust test= 4.71D+00 RLast= 4.15D-01 DXMaxT set to 5.71D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00266 0.00530 0.01360 0.01578 Eigenvalues --- 0.01733 0.02254 0.03168 0.04385 0.05036 Eigenvalues --- 0.06636 0.06778 0.06810 0.07374 0.07444 Eigenvalues --- 0.07692 0.10351 0.11154 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16031 0.16046 0.16875 Eigenvalues --- 0.18185 0.18371 0.20961 0.22335 0.22453 Eigenvalues --- 0.31277 0.31735 0.32123 0.32211 0.32486 Eigenvalues --- 0.32771 0.32900 0.33218 0.37583 0.39431 Eigenvalues --- 0.46198 0.47286 0.54457 0.54608 0.88202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.54806265D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.52021 -3.47037 1.62737 -0.20034 0.52313 Iteration 1 RMS(Cart)= 0.05833112 RMS(Int)= 0.00274080 Iteration 2 RMS(Cart)= 0.00285396 RMS(Int)= 0.00007959 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00007949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62117 -0.00003 -0.00038 0.00037 0.00003 2.62120 R2 2.10438 0.00017 0.00024 0.00006 0.00030 2.10468 R3 2.75015 -0.00020 -0.00025 -0.00007 -0.00032 2.74983 R4 2.62098 -0.00003 -0.00029 0.00041 0.00017 2.62115 R5 2.08554 0.00020 0.00012 0.00017 0.00028 2.08582 R6 2.10452 0.00016 0.00019 0.00007 0.00027 2.10478 R7 2.75009 -0.00017 -0.00026 -0.00006 -0.00031 2.74978 R8 3.87331 0.00001 0.00236 0.00075 0.00308 3.87640 R9 3.87253 0.00002 0.00156 0.00066 0.00219 3.87472 R10 2.10662 0.00097 0.00052 -0.00030 0.00022 2.10683 R11 2.09125 0.00032 -0.00097 -0.00032 -0.00129 2.08996 R12 2.09738 0.00081 0.00282 0.00039 0.00320 2.10058 R13 2.09932 0.00074 0.00268 0.00034 0.00303 2.10234 R14 2.09080 0.00025 -0.00064 -0.00022 -0.00086 2.08994 R15 2.10603 0.00085 0.00004 -0.00032 -0.00028 2.10575 R16 1.82122 0.00011 0.00002 0.00007 0.00009 1.82131 R17 1.82098 0.00012 -0.00035 0.00004 -0.00031 1.82066 A1 2.09192 0.00006 -0.00039 0.00002 -0.00052 2.09140 A2 2.15319 -0.00014 0.00127 0.00005 0.00140 2.15459 A3 2.03806 0.00008 -0.00087 -0.00008 -0.00087 2.03719 A4 2.13212 -0.00002 -0.00050 0.00009 -0.00052 2.13159 A5 2.07556 0.00001 0.00026 -0.00005 0.00026 2.07582 A6 2.07550 0.00001 0.00024 -0.00003 0.00027 2.07577 A7 2.09200 0.00005 -0.00047 0.00002 -0.00060 2.09140 A8 2.15386 -0.00014 0.00099 -0.00005 0.00102 2.15488 A9 2.03732 0.00009 -0.00052 0.00003 -0.00041 2.03691 A10 2.47879 -0.00007 0.00002 -0.00023 -0.00054 2.47825 A11 2.47892 -0.00006 0.00029 -0.00019 -0.00023 2.47869 A12 1.95014 -0.00017 0.00075 0.00229 0.00300 1.95314 A13 2.01796 -0.00015 0.00387 -0.00059 0.00326 2.02122 A14 1.97721 0.00004 -0.00562 -0.00161 -0.00725 1.96997 A15 1.83094 0.00024 0.00753 0.00206 0.00954 1.84049 A16 1.80763 0.00003 -0.00582 -0.00045 -0.00629 1.80134 A17 1.86220 0.00005 -0.00086 -0.00155 -0.00241 1.85978 A18 1.97213 0.00006 -0.00564 -0.00124 -0.00688 1.96525 A19 2.01964 -0.00013 0.00262 -0.00059 0.00201 2.02165 A20 1.95310 -0.00017 0.00231 0.00192 0.00420 1.95730 A21 1.85991 0.00003 -0.00168 -0.00144 -0.00313 1.85678 A22 1.80448 0.00002 -0.00433 -0.00016 -0.00450 1.79998 A23 1.83685 0.00021 0.00660 0.00163 0.00819 1.84504 A24 1.29039 0.00004 -0.00201 0.00004 -0.00230 1.28808 A25 2.08066 -0.00008 -0.00059 -0.00055 -0.00106 2.07960 A26 2.06710 0.00006 0.00137 0.00069 0.00214 2.06924 A27 2.08146 -0.00008 -0.00093 -0.00066 -0.00151 2.07995 A28 2.06815 0.00006 0.00142 0.00069 0.00218 2.07033 A29 1.84471 0.00001 0.00027 -0.00014 0.00012 1.84483 D1 0.02041 -0.00017 0.00196 -0.00270 -0.00074 0.01967 D2 -3.12637 -0.00016 0.00245 -0.00228 0.00018 -3.12619 D3 -3.12648 -0.00017 0.00385 -0.00221 0.00164 -3.12484 D4 0.00993 -0.00015 0.00434 -0.00179 0.00256 0.01249 D5 -0.06057 0.00003 -0.03896 -0.00269 -0.04165 -0.10221 D6 3.08598 0.00003 -0.04073 -0.00315 -0.04387 3.04210 D7 -1.83515 -0.00008 -0.11607 -0.02281 -0.13888 -1.97403 D8 0.25726 0.00000 -0.10261 -0.01870 -0.12130 0.13596 D9 2.41433 -0.00002 -0.10542 -0.02273 -0.12816 2.28618 D10 1.30130 -0.00007 -0.11423 -0.02233 -0.13657 1.16473 D11 -2.88948 0.00000 -0.10078 -0.01823 -0.11899 -3.00847 D12 -0.73240 -0.00002 -0.10359 -0.02225 -0.12585 -0.85825 D13 -0.02129 0.00018 -0.00243 0.00294 0.00051 -0.02078 D14 3.12379 0.00017 -0.00471 0.00256 -0.00215 3.12164 D15 3.12548 0.00016 -0.00293 0.00251 -0.00041 3.12508 D16 -0.01263 0.00016 -0.00520 0.00213 -0.00307 -0.01569 D17 0.06268 -0.00004 0.04012 0.00214 0.04227 0.10495 D18 -3.08217 -0.00004 0.04225 0.00250 0.04475 -3.03741 D19 -2.33301 0.00001 0.09717 0.02035 0.11753 -2.21548 D20 -0.18205 0.00000 0.09220 0.01682 0.10901 -0.07305 D21 1.92183 0.00006 0.10485 0.02009 0.12495 2.04678 D22 0.81197 0.00001 0.09497 0.01998 0.11495 0.92692 D23 2.96292 0.00000 0.08999 0.01645 0.10642 3.06935 D24 -1.21638 0.00006 0.10265 0.01971 0.12237 -1.09402 D25 0.06390 0.00006 0.04779 0.00490 0.05267 0.11657 D26 2.07001 -0.00001 0.04579 0.00419 0.04990 2.11990 D27 -1.92789 -0.00002 0.04720 0.00414 0.05141 -1.87647 D28 -0.06513 -0.00005 -0.04848 -0.00458 -0.05305 -0.11818 D29 -2.07028 0.00001 -0.04688 -0.00400 -0.05081 -2.12109 D30 1.92537 0.00002 -0.04795 -0.00382 -0.05184 1.87353 Item Value Threshold Converged? Maximum Force 0.000967 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.165679 0.001800 NO RMS Displacement 0.058377 0.001200 NO Predicted change in Energy=-5.237165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949772 -1.153861 0.037803 2 6 0 -0.736062 -0.483931 0.083545 3 6 0 0.477988 -1.154300 0.058907 4 1 0 -1.967105 -2.266770 -0.001761 5 1 0 0.495593 -2.267309 0.020716 6 6 0 -3.239006 -0.479092 0.041650 7 1 0 -3.811617 -0.681445 0.976608 8 1 0 -3.206174 0.622473 -0.051200 9 1 0 -3.920090 -0.844183 -0.757375 10 6 0 1.767378 -0.480248 0.081270 11 1 0 2.431504 -0.800047 -0.752004 12 1 0 1.734182 0.624680 0.047295 13 1 0 2.359651 -0.736575 0.989679 14 8 0 -0.733775 -3.897668 -0.165784 15 1 0 -0.740362 -4.563267 0.531238 16 1 0 -0.726923 -4.388415 -0.994856 17 1 0 -0.736296 0.618527 0.137313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387080 0.000000 3 C 2.427852 1.387054 0.000000 4 H 1.113747 2.168238 2.686959 0.000000 5 H 2.686982 2.168262 1.113804 2.462801 0.000000 6 C 1.455147 2.503299 3.777863 2.194404 4.140699 7 H 2.137989 3.208678 4.412083 2.621581 4.688364 8 H 2.177575 2.709934 4.091711 3.144115 4.696711 9 H 2.147175 3.312848 4.483924 2.531571 4.704144 10 C 3.777942 2.503444 1.455119 4.140642 2.194240 11 H 4.465933 3.291131 2.144597 4.697010 2.549059 12 H 4.090821 2.707848 2.177827 4.697065 3.146174 13 H 4.432981 3.235483 2.140441 4.695239 2.599375 14 O 3.008085 3.422831 3.007478 2.051301 2.050415 15 H 3.651055 4.103832 3.650827 2.657610 2.656999 16 H 3.608890 4.050682 3.608563 2.650598 2.650476 17 H 2.150299 1.103768 2.150243 3.139932 3.139936 6 7 8 9 10 6 C 0.000000 7 H 1.114889 0.000000 8 H 1.105959 1.767245 0.000000 9 H 1.111579 1.744977 1.777481 0.000000 10 C 5.006541 5.653963 5.096053 5.760474 0.000000 11 H 5.734770 6.479099 5.856458 6.351749 1.112511 12 H 5.094207 5.772822 4.941339 5.897105 1.105949 13 H 5.684190 6.171528 5.823131 6.519120 1.114316 14 O 4.243333 4.595896 5.153403 4.452679 4.242118 15 H 4.812838 4.969860 5.771600 5.059919 4.812720 16 H 4.761062 5.209956 5.669760 4.776431 4.759553 17 H 2.734498 3.442665 2.477065 3.616149 2.734745 11 12 13 14 15 11 H 0.000000 12 H 1.776228 0.000000 13 H 1.744320 1.769835 0.000000 14 O 4.467426 5.156341 4.571312 0.000000 15 H 5.086184 5.768221 4.946092 0.963798 0.000000 16 H 4.786545 5.681042 5.176993 0.963452 1.536137 17 H 3.583042 2.472125 3.485358 4.526355 5.196748 16 17 16 H 0.000000 17 H 5.133358 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214390 -0.242034 0.017409 2 6 0 0.001047 -0.914113 0.007579 3 6 0 -1.213459 -0.244230 0.019846 4 1 0 1.230896 0.870965 0.054723 5 1 0 -1.231901 0.868758 0.058268 6 6 0 2.504241 -0.914838 -0.015326 7 1 0 3.069498 -0.777087 0.935719 8 1 0 2.473235 -2.007408 -0.184074 9 1 0 3.191030 -0.495247 -0.782054 10 6 0 -2.502298 -0.918848 -0.014172 11 1 0 -3.160372 -0.542736 -0.828516 12 1 0 -2.467724 -2.018796 -0.123910 13 1 0 -3.101743 -0.725988 0.905160 14 8 0 -0.002800 2.508688 -0.006053 15 1 0 -0.002205 3.124700 0.735186 16 1 0 -0.003826 3.055372 -0.799385 17 1 0 0.001988 -2.017656 -0.014711 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9505136 2.0634933 1.2397467 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9532646147 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002857 -0.000050 0.000011 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187951662220 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0087 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 0.000045441 0.000146565 0.000273687 2 6 0.000005950 -0.000094599 -0.000087434 3 6 -0.000055329 0.000124679 0.000302820 4 1 -0.000080011 -0.000126364 -0.000194714 5 1 0.000087257 -0.000112649 -0.000229640 6 6 0.000638270 -0.000058892 0.000365481 7 1 -0.000275947 -0.000181837 0.000501264 8 1 0.000137091 0.000299764 -0.000158332 9 1 -0.000343819 -0.000124626 -0.000535140 10 6 -0.000589321 -0.000020903 0.000274704 11 1 0.000311910 -0.000075053 -0.000475304 12 1 -0.000113286 0.000242760 -0.000112520 13 1 0.000237148 -0.000194684 0.000460425 14 8 -0.000009128 0.000206911 -0.000150370 15 1 0.000001535 0.000000631 0.000159545 16 1 0.000001740 -0.000161617 -0.000058237 17 1 0.000000499 0.000129914 -0.000336234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638270 RMS 0.000250899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636266 RMS 0.000172841 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.95D-05 DEPred=-5.24D-06 R= 5.62D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 9.6017D-01 1.3543D+00 Trust test= 5.62D+00 RLast= 4.51D-01 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00259 0.00531 0.01360 0.01578 Eigenvalues --- 0.01691 0.01876 0.02449 0.04380 0.05037 Eigenvalues --- 0.06615 0.06721 0.06786 0.07387 0.07598 Eigenvalues --- 0.07665 0.10213 0.11140 0.15958 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16039 0.16542 Eigenvalues --- 0.18179 0.18331 0.20896 0.22243 0.22404 Eigenvalues --- 0.31243 0.31736 0.32129 0.32230 0.32489 Eigenvalues --- 0.32743 0.32834 0.33223 0.37584 0.39346 Eigenvalues --- 0.45456 0.47278 0.48103 0.54578 0.54631 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.16498905D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.84305 -4.88356 5.63880 -2.46239 -0.13590 Iteration 1 RMS(Cart)= 0.01532290 RMS(Int)= 0.00031280 Iteration 2 RMS(Cart)= 0.00017716 RMS(Int)= 0.00028931 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62120 -0.00014 0.00077 -0.00114 -0.00052 2.62068 R2 2.10468 0.00011 0.00047 -0.00012 0.00034 2.10502 R3 2.74983 -0.00017 -0.00072 0.00013 -0.00059 2.74924 R4 2.62115 -0.00014 0.00076 -0.00119 -0.00057 2.62058 R5 2.08582 0.00011 0.00070 -0.00040 0.00030 2.08612 R6 2.10478 0.00010 0.00048 -0.00017 0.00031 2.10510 R7 2.74978 -0.00016 -0.00061 0.00005 -0.00057 2.74921 R8 3.87640 0.00001 -0.00024 0.00001 -0.00013 3.87626 R9 3.87472 0.00001 0.00028 0.00005 0.00044 3.87516 R10 2.10683 0.00060 0.00257 -0.00068 0.00190 2.10873 R11 2.08996 0.00032 0.00084 0.00074 0.00158 2.09154 R12 2.10058 0.00064 0.00131 0.00083 0.00214 2.10272 R13 2.10234 0.00056 0.00116 0.00063 0.00179 2.10413 R14 2.08994 0.00025 0.00058 0.00063 0.00121 2.09115 R15 2.10575 0.00055 0.00242 -0.00048 0.00194 2.10769 R16 1.82131 0.00011 0.00035 0.00007 0.00043 1.82174 R17 1.82066 0.00013 0.00054 0.00006 0.00060 1.82126 A1 2.09140 0.00008 0.00006 0.00026 0.00088 2.09228 A2 2.15459 -0.00019 -0.00114 -0.00070 -0.00211 2.15248 A3 2.03719 0.00011 0.00107 0.00044 0.00124 2.03843 A4 2.13159 0.00002 0.00021 0.00027 0.00090 2.13249 A5 2.07582 -0.00001 -0.00014 -0.00013 -0.00048 2.07534 A6 2.07577 -0.00001 -0.00007 -0.00013 -0.00041 2.07536 A7 2.09140 0.00007 0.00003 0.00027 0.00088 2.09228 A8 2.15488 -0.00019 -0.00110 -0.00067 -0.00205 2.15283 A9 2.03691 0.00012 0.00106 0.00040 0.00117 2.03808 A10 2.47825 -0.00011 -0.00162 -0.00027 -0.00071 2.47755 A11 2.47869 -0.00011 -0.00171 -0.00025 -0.00075 2.47795 A12 1.95314 -0.00001 0.00111 0.00115 0.00237 1.95551 A13 2.02122 -0.00019 -0.00368 -0.00047 -0.00408 2.01714 A14 1.96997 0.00002 0.00120 -0.00036 0.00084 1.97081 A15 1.84049 0.00016 0.00063 0.00003 0.00081 1.84130 A16 1.80134 0.00006 0.00231 0.00090 0.00326 1.80460 A17 1.85978 -0.00001 -0.00141 -0.00114 -0.00257 1.85721 A18 1.96525 0.00006 0.00193 -0.00024 0.00170 1.96695 A19 2.02165 -0.00016 -0.00289 -0.00034 -0.00314 2.01851 A20 1.95730 -0.00006 -0.00025 0.00075 0.00058 1.95788 A21 1.85678 -0.00002 -0.00089 -0.00100 -0.00188 1.85490 A22 1.79998 0.00006 0.00186 0.00098 0.00285 1.80283 A23 1.84504 0.00015 0.00032 -0.00006 0.00039 1.84542 A24 1.28808 0.00004 0.00052 -0.00004 0.00169 1.28977 A25 2.07960 -0.00010 -0.00088 -0.00066 -0.00182 2.07778 A26 2.06924 0.00008 0.00098 0.00070 0.00142 2.07066 A27 2.07995 -0.00011 -0.00088 -0.00073 -0.00191 2.07804 A28 2.07033 0.00009 0.00097 0.00067 0.00139 2.07172 A29 1.84483 0.00000 -0.00043 0.00005 -0.00033 1.84450 D1 0.01967 -0.00018 -0.01538 -0.00170 -0.01710 0.00256 D2 -3.12619 -0.00016 -0.01442 0.00030 -0.01415 -3.14033 D3 -3.12484 -0.00016 -0.01537 -0.00162 -0.01699 3.14135 D4 0.01249 -0.00015 -0.01441 0.00038 -0.01404 -0.00154 D5 -0.10221 0.00004 0.02570 0.00214 0.02785 -0.07436 D6 3.04210 0.00002 0.02570 0.00207 0.02776 3.06986 D7 -1.97403 -0.00001 0.03288 -0.01082 0.02209 -1.95195 D8 0.13596 0.00005 0.03226 -0.01021 0.02198 0.15794 D9 2.28618 -0.00010 0.02827 -0.01248 0.01582 2.30200 D10 1.16473 0.00000 0.03289 -0.01074 0.02220 1.18692 D11 -3.00847 0.00006 0.03227 -0.01013 0.02209 -2.98638 D12 -0.85825 -0.00009 0.02829 -0.01239 0.01593 -0.84232 D13 -0.02078 0.00018 0.01704 0.00176 0.01877 -0.00200 D14 3.12164 0.00018 0.01738 0.00206 0.01942 3.14106 D15 3.12508 0.00016 0.01608 -0.00024 0.01582 3.14090 D16 -0.01569 0.00016 0.01642 0.00006 0.01647 0.00078 D17 0.10495 -0.00005 -0.02958 -0.00227 -0.03187 0.07308 D18 -3.03741 -0.00004 -0.02990 -0.00256 -0.03248 -3.06989 D19 -2.21548 0.00007 -0.02724 0.01093 -0.01631 -2.23179 D20 -0.07305 -0.00003 -0.02913 0.00909 -0.02000 -0.09304 D21 2.04678 0.00000 -0.03072 0.00935 -0.02142 2.02535 D22 0.92692 0.00007 -0.02692 0.01123 -0.01568 0.91123 D23 3.06935 -0.00004 -0.02880 0.00938 -0.01937 3.04998 D24 -1.09402 -0.00001 -0.03040 0.00965 -0.02079 -1.11481 D25 0.11657 0.00006 -0.02368 -0.00168 -0.02530 0.09126 D26 2.11990 -0.00003 -0.02437 -0.00250 -0.02657 2.09334 D27 -1.87647 -0.00005 -0.02494 -0.00237 -0.02758 -1.90405 D28 -0.11818 -0.00006 0.02592 0.00176 0.02765 -0.09053 D29 -2.12109 0.00003 0.02661 0.00249 0.02881 -2.09228 D30 1.87353 0.00005 0.02721 0.00248 0.02997 1.90349 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.041115 0.001800 NO RMS Displacement 0.015310 0.001200 NO Predicted change in Energy=-3.765002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949757 -1.156016 0.029393 2 6 0 -0.735996 -0.486381 0.069389 3 6 0 0.478113 -1.156156 0.048843 4 1 0 -1.968306 -2.268757 -0.018577 5 1 0 0.497282 -2.268916 0.000633 6 6 0 -3.237268 -0.478939 0.049972 7 1 0 -3.794585 -0.667693 0.998119 8 1 0 -3.199849 0.622044 -0.056926 9 1 0 -3.933341 -0.847606 -0.735967 10 6 0 1.765452 -0.479667 0.089096 11 1 0 2.445636 -0.801219 -0.731719 12 1 0 1.727473 0.625410 0.045465 13 1 0 2.342030 -0.726317 1.011437 14 8 0 -0.733867 -3.899832 -0.171221 15 1 0 -0.739466 -4.558585 0.532594 16 1 0 -0.728118 -4.399276 -0.995464 17 1 0 -0.736322 0.616477 0.117977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386805 0.000000 3 C 2.427948 1.386752 0.000000 4 H 1.113928 2.168684 2.688381 0.000000 5 H 2.688377 2.168670 1.113968 2.465663 0.000000 6 C 1.454834 2.501359 3.776596 2.195088 4.141656 7 H 2.140159 3.201622 4.404052 2.632939 4.688179 8 H 2.175242 2.704650 4.086635 3.142435 4.693585 9 H 2.148371 3.316941 4.491331 2.528968 4.710957 10 C 3.776743 2.501534 1.454820 4.141665 2.194879 11 H 4.474891 3.296009 2.146254 4.705861 2.546872 12 H 4.086045 2.702837 2.175981 4.694581 3.145235 13 H 4.423628 3.227889 2.141386 4.692446 2.608530 14 O 3.007850 3.421921 3.007504 2.051231 2.050646 15 H 3.646298 4.098466 3.645962 2.656530 2.656147 16 H 3.614065 4.055209 3.614332 2.651695 2.651839 17 H 2.149885 1.103927 2.149851 3.140224 3.140229 6 7 8 9 10 6 C 0.000000 7 H 1.115892 0.000000 8 H 1.106793 1.769253 0.000000 9 H 1.112714 1.748907 1.777351 0.000000 10 C 5.002873 5.636993 5.088153 5.769952 0.000000 11 H 5.745459 6.476923 5.861102 6.379147 1.113456 12 H 5.086085 5.750895 4.928387 5.901290 1.106590 13 H 5.666937 6.136910 5.802749 6.515244 1.115344 14 O 4.244815 4.602399 5.151844 4.457764 4.244042 15 H 4.807853 4.968854 5.765409 5.057811 4.807170 16 H 4.770515 5.225161 5.674853 4.791154 4.770482 17 H 2.731170 3.431722 2.469734 3.618520 2.731527 11 12 13 14 15 11 H 0.000000 12 H 1.776245 0.000000 13 H 1.747837 1.771425 0.000000 14 O 4.474907 5.155867 4.575043 0.000000 15 H 5.085387 5.761675 4.940768 0.964025 0.000000 16 H 4.805028 5.688667 5.190770 0.963771 1.536382 17 H 3.585624 2.464878 3.475287 4.525559 5.191646 16 17 16 H 0.000000 17 H 5.137859 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214353 -0.240668 0.011026 2 6 0 0.000843 -0.911748 -0.005468 3 6 0 -1.213594 -0.242482 0.012070 4 1 0 1.232404 0.872690 0.041763 5 1 0 -1.233259 0.870903 0.042282 6 6 0 2.502195 -0.917202 -0.006438 7 1 0 3.052212 -0.795630 0.956846 8 1 0 2.466432 -2.007918 -0.190966 9 1 0 3.203881 -0.493877 -0.759143 10 6 0 -2.500676 -0.920434 -0.005208 11 1 0 -3.174909 -0.541976 -0.806435 12 1 0 -2.461517 -2.019676 -0.126347 13 1 0 -3.084373 -0.739562 0.927837 14 8 0 -0.002111 2.510172 -0.004850 15 1 0 -0.002320 3.117668 0.743677 16 1 0 -0.002039 3.066483 -0.791852 17 1 0 0.001655 -2.015286 -0.034749 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9468614 2.0661281 1.2400636 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9555269572 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000428 -0.000004 0.000109 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187936866414 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0087 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 -0.000168005 -0.000261928 0.000109435 2 6 -0.000012184 0.000078498 0.000024084 3 6 0.000161319 -0.000244514 0.000104604 4 1 -0.000070882 -0.000015666 0.000037790 5 1 0.000075709 -0.000009184 -0.000006869 6 6 0.000035309 0.000378011 -0.000287352 7 1 0.000095917 -0.000163204 -0.000073868 8 1 -0.000136067 0.000053850 0.000117373 9 1 -0.000071543 -0.000098176 0.000105739 10 6 -0.000019454 0.000330426 -0.000164133 11 1 0.000049664 -0.000087832 0.000082798 12 1 0.000113532 0.000036593 0.000070580 13 1 -0.000052229 -0.000132921 -0.000067202 14 8 -0.000006404 0.000083428 -0.000081057 15 1 0.000001096 0.000044889 0.000050107 16 1 0.000001471 -0.000078875 0.000009951 17 1 0.000002752 0.000086606 -0.000031979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378011 RMS 0.000124046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000312446 RMS 0.000101116 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.48D-05 DEPred=-3.77D-06 R= 3.93D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.6148D+00 3.6981D-01 Trust test= 3.93D+00 RLast= 1.23D-01 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00184 0.00529 0.01255 0.01368 Eigenvalues --- 0.01579 0.01763 0.02378 0.04383 0.05035 Eigenvalues --- 0.06630 0.06769 0.06824 0.07368 0.07682 Eigenvalues --- 0.07872 0.09911 0.11125 0.15953 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16446 0.16800 Eigenvalues --- 0.18232 0.18360 0.20801 0.22310 0.22441 Eigenvalues --- 0.31261 0.31733 0.32087 0.32191 0.32482 Eigenvalues --- 0.32767 0.32879 0.33240 0.37584 0.39493 Eigenvalues --- 0.45028 0.47284 0.49188 0.54490 0.54623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.11245416D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.61489 1.70076 -2.55745 1.94056 -0.69876 Iteration 1 RMS(Cart)= 0.02872300 RMS(Int)= 0.00068429 Iteration 2 RMS(Cart)= 0.00069198 RMS(Int)= 0.00013676 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00013676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62068 0.00029 0.00053 -0.00026 0.00020 2.62088 R2 2.10502 -0.00001 0.00027 -0.00014 0.00012 2.10514 R3 2.74924 0.00014 -0.00032 0.00029 -0.00003 2.74921 R4 2.62058 0.00030 0.00061 -0.00027 0.00027 2.62085 R5 2.08612 0.00009 0.00037 -0.00011 0.00027 2.08639 R6 2.10510 -0.00001 0.00027 -0.00017 0.00011 2.10520 R7 2.74921 0.00015 -0.00027 0.00025 -0.00002 2.74919 R8 3.87626 0.00000 0.00141 -0.00007 0.00139 3.87765 R9 3.87516 0.00000 0.00102 0.00002 0.00110 3.87626 R10 2.10873 -0.00008 0.00091 -0.00099 -0.00008 2.10865 R11 2.09154 0.00004 -0.00080 0.00048 -0.00033 2.09121 R12 2.10272 0.00000 0.00154 0.00031 0.00185 2.10457 R13 2.10413 -0.00001 0.00151 0.00017 0.00167 2.10580 R14 2.09115 0.00003 -0.00059 0.00041 -0.00018 2.09097 R15 2.10769 -0.00005 0.00054 -0.00075 -0.00021 2.10749 R16 1.82174 0.00001 0.00007 0.00005 0.00013 1.82187 R17 1.82126 0.00003 -0.00011 0.00009 -0.00002 1.82124 A1 2.09228 -0.00004 -0.00058 0.00017 -0.00015 2.09213 A2 2.15248 0.00015 0.00092 -0.00011 0.00068 2.15316 A3 2.03843 -0.00011 -0.00035 -0.00006 -0.00053 2.03790 A4 2.13249 -0.00001 -0.00049 0.00026 -0.00004 2.13245 A5 2.07534 0.00001 0.00024 -0.00012 0.00002 2.07536 A6 2.07536 0.00000 0.00025 -0.00014 0.00002 2.07538 A7 2.09228 -0.00004 -0.00064 0.00018 -0.00018 2.09210 A8 2.15283 0.00015 0.00074 -0.00010 0.00050 2.15332 A9 2.03808 -0.00011 -0.00010 -0.00008 -0.00032 2.03776 A10 2.47755 -0.00001 -0.00081 -0.00024 -0.00050 2.47705 A11 2.47795 -0.00001 -0.00069 -0.00024 -0.00034 2.47761 A12 1.95551 -0.00031 0.00073 -0.00006 0.00071 1.95622 A13 2.01714 0.00030 0.00149 0.00078 0.00228 2.01942 A14 1.97081 0.00002 -0.00319 -0.00028 -0.00347 1.96734 A15 1.84130 0.00001 0.00479 -0.00005 0.00478 1.84608 A16 1.80460 -0.00004 -0.00335 0.00008 -0.00324 1.80136 A17 1.85721 -0.00001 -0.00073 -0.00054 -0.00129 1.85592 A18 1.96695 -0.00001 -0.00301 -0.00026 -0.00327 1.96368 A19 2.01851 0.00025 0.00089 0.00067 0.00158 2.02008 A20 1.95788 -0.00022 0.00142 -0.00008 0.00137 1.95925 A21 1.85490 -0.00001 -0.00113 -0.00055 -0.00169 1.85321 A22 1.80283 -0.00004 -0.00253 0.00023 -0.00230 1.80053 A23 1.84542 0.00001 0.00414 -0.00006 0.00413 1.84955 A24 1.28977 0.00010 -0.00156 0.00038 -0.00061 1.28916 A25 2.07778 -0.00007 -0.00026 -0.00081 -0.00121 2.07657 A26 2.07066 0.00003 0.00100 0.00076 0.00164 2.07229 A27 2.07804 -0.00007 -0.00045 -0.00088 -0.00147 2.07657 A28 2.07172 0.00003 0.00103 0.00073 0.00164 2.07337 A29 1.84450 0.00000 -0.00001 -0.00007 -0.00006 1.84444 D1 0.00256 0.00000 -0.00199 -0.00083 -0.00283 -0.00026 D2 -3.14033 0.00000 -0.00212 -0.00012 -0.00225 3.14061 D3 3.14135 -0.00002 -0.00092 -0.00134 -0.00226 3.13910 D4 -0.00154 -0.00003 -0.00105 -0.00062 -0.00167 -0.00322 D5 -0.07436 -0.00001 -0.01833 0.00461 -0.01372 -0.08807 D6 3.06986 0.00001 -0.01933 0.00508 -0.01425 3.05561 D7 -1.95195 -0.00009 -0.06041 -0.00769 -0.06810 -2.02004 D8 0.15794 -0.00010 -0.05209 -0.00722 -0.05934 0.09860 D9 2.30200 0.00016 -0.05463 -0.00757 -0.06219 2.23981 D10 1.18692 -0.00011 -0.05937 -0.00818 -0.06754 1.11938 D11 -2.98638 -0.00012 -0.05106 -0.00771 -0.05879 -3.04516 D12 -0.84232 0.00013 -0.05359 -0.00806 -0.06163 -0.90395 D13 -0.00200 0.00000 0.00212 0.00122 0.00333 0.00132 D14 3.14106 0.00002 0.00077 0.00148 0.00223 -3.13989 D15 3.14090 0.00001 0.00224 0.00051 0.00274 -3.13955 D16 0.00078 0.00002 0.00090 0.00076 0.00165 0.00243 D17 0.07308 0.00000 0.01812 -0.00554 0.01257 0.08565 D18 -3.06989 -0.00001 0.01938 -0.00577 0.01359 -3.05630 D19 -2.23179 -0.00012 0.05018 0.00666 0.05683 -2.17496 D20 -0.09304 0.00006 0.04681 0.00623 0.05306 -0.03999 D21 2.02535 0.00008 0.05441 0.00660 0.06099 2.08634 D22 0.91123 -0.00011 0.04887 0.00691 0.05577 0.96700 D23 3.04998 0.00007 0.04550 0.00647 0.05199 3.10197 D24 -1.11481 0.00010 0.05310 0.00684 0.05993 -1.05488 D25 0.09126 0.00002 0.02406 -0.00545 0.01864 0.10991 D26 2.09334 -0.00001 0.02282 -0.00622 0.01674 2.11008 D27 -1.90405 -0.00006 0.02369 -0.00640 0.01717 -1.88689 D28 -0.09053 -0.00001 -0.02396 0.00599 -0.01798 -0.10851 D29 -2.09228 0.00001 -0.02294 0.00668 -0.01640 -2.10869 D30 1.90349 0.00006 -0.02362 0.00698 -0.01651 1.88698 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.082977 0.001800 NO RMS Displacement 0.028731 0.001200 NO Predicted change in Energy=-1.039385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949750 -1.154466 0.033083 2 6 0 -0.735735 -0.484590 0.064023 3 6 0 0.478315 -1.154981 0.052351 4 1 0 -1.968378 -2.267729 -0.002716 5 1 0 0.497009 -2.268249 0.015824 6 6 0 -3.237569 -0.477844 0.047401 7 1 0 -3.824059 -0.711603 0.967457 8 1 0 -3.200232 0.626493 -0.013032 9 1 0 -3.909266 -0.814030 -0.774858 10 6 0 1.766143 -0.479097 0.086139 11 1 0 2.423207 -0.770196 -0.765499 12 1 0 1.728740 0.626761 0.082752 13 1 0 2.368857 -0.763016 0.980493 14 8 0 -0.734188 -3.899788 -0.156708 15 1 0 -0.739486 -4.557565 0.548113 16 1 0 -0.728715 -4.400473 -0.980188 17 1 0 -0.735782 0.618942 0.098410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386911 0.000000 3 C 2.428141 1.386895 0.000000 4 H 1.113995 2.168743 2.688410 0.000000 5 H 2.688390 2.168737 1.114024 2.465457 0.000000 6 C 1.454819 2.501897 3.777079 2.194776 4.141692 7 H 2.140612 3.225751 4.420908 2.608892 4.690456 8 H 2.176614 2.704476 4.087742 3.145488 4.695738 9 H 2.146711 3.299022 4.477877 2.544894 4.706929 10 C 3.777142 2.501983 1.454807 4.141709 2.194701 11 H 4.461855 3.278505 2.144654 4.702177 2.562200 12 H 4.087361 2.703533 2.176945 4.696175 3.146860 13 H 4.438602 3.248990 2.142250 4.694941 2.588461 14 O 3.008390 3.422324 3.007962 2.051964 2.051227 15 H 3.648435 4.101643 3.647793 2.656490 2.655789 16 H 3.613060 4.052723 3.613347 2.653453 2.653454 17 H 2.150107 1.104068 2.150105 3.140444 3.140456 6 7 8 9 10 6 C 0.000000 7 H 1.115848 0.000000 8 H 1.106620 1.772292 0.000000 9 H 1.113691 1.747402 1.777137 0.000000 10 C 5.003862 5.664022 5.088915 5.750110 0.000000 11 H 5.726313 6.483433 5.842946 6.332632 1.114342 12 H 5.087791 5.779922 4.929903 5.882047 1.106496 13 H 5.690694 6.193144 5.825169 6.519102 1.115233 14 O 4.244794 4.579910 5.156476 4.470473 4.244027 15 H 4.809912 4.947915 5.765814 5.080532 4.808898 16 H 4.768365 5.194443 5.684556 4.797982 4.768497 17 H 2.732120 3.473190 2.466981 3.589848 2.732301 11 12 13 14 15 11 H 0.000000 12 H 1.775755 0.000000 13 H 1.746853 1.774027 0.000000 14 O 4.487106 5.158780 4.556474 0.000000 15 H 5.106111 5.760723 4.924159 0.964091 0.000000 16 H 4.812444 5.695789 5.164331 0.963760 1.536391 17 H 3.557422 2.464583 3.510935 4.525927 5.196005 16 17 16 H 0.000000 17 H 5.133999 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214368 -0.241675 0.014228 2 6 0 0.000653 -0.912457 -0.007400 3 6 0 -1.213773 -0.243030 0.015320 4 1 0 1.232439 0.871572 0.050804 5 1 0 -1.233017 0.870260 0.050890 6 6 0 2.502545 -0.917473 -0.005705 7 1 0 3.081991 -0.743694 0.931931 8 1 0 2.466477 -2.015580 -0.137868 9 1 0 3.180100 -0.528523 -0.799395 10 6 0 -2.501317 -0.920012 -0.004409 11 1 0 -3.152232 -0.574489 -0.840280 12 1 0 -2.463070 -2.023316 -0.079186 13 1 0 -3.110887 -0.694816 0.901933 14 8 0 -0.001777 2.509866 -0.006311 15 1 0 -0.002217 3.120573 0.739684 16 1 0 -0.001485 3.062874 -0.795623 17 1 0 0.001259 -2.015898 -0.044614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9474317 2.0650626 1.2397910 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9441441734 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001431 -0.000023 0.000046 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187926957859 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0087 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 -0.000026071 -0.000120491 0.000035031 2 6 -0.000001639 0.000022970 0.000004912 3 6 0.000009978 -0.000106941 0.000028144 4 1 -0.000060873 0.000014276 0.000018911 5 1 0.000069071 0.000020015 -0.000004099 6 6 -0.000159733 0.000077800 -0.000094961 7 1 0.000132398 0.000011853 -0.000172852 8 1 -0.000084838 -0.000052652 0.000073178 9 1 0.000069004 0.000023864 0.000134652 10 6 0.000161612 0.000053162 -0.000060455 11 1 -0.000068872 0.000014665 0.000128099 12 1 0.000069784 -0.000044730 0.000044433 13 1 -0.000106844 0.000024981 -0.000145918 14 8 -0.000007982 0.000075218 -0.000082922 15 1 0.000001224 0.000063553 0.000044096 16 1 0.000001997 -0.000079351 0.000022657 17 1 0.000001783 0.000001807 0.000027095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172852 RMS 0.000075142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214594 RMS 0.000060867 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -9.91D-06 DEPred=-1.04D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 1.6148D+00 6.4129D-01 Trust test= 9.53D-01 RLast= 2.14D-01 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00167 0.00530 0.01312 0.01387 Eigenvalues --- 0.01580 0.01767 0.02381 0.04385 0.05034 Eigenvalues --- 0.06625 0.06755 0.06808 0.07382 0.07675 Eigenvalues --- 0.08052 0.09844 0.11127 0.15959 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16433 0.16878 Eigenvalues --- 0.18224 0.18348 0.20778 0.22319 0.22427 Eigenvalues --- 0.31248 0.31734 0.32084 0.32187 0.32482 Eigenvalues --- 0.32757 0.32852 0.33243 0.37584 0.39504 Eigenvalues --- 0.46324 0.47284 0.49423 0.54482 0.54632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.17468198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95468 -0.90884 -0.43029 0.67904 -0.29459 Iteration 1 RMS(Cart)= 0.02357259 RMS(Int)= 0.00045807 Iteration 2 RMS(Cart)= 0.00047030 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00004885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62088 0.00010 0.00009 -0.00004 0.00007 2.62096 R2 2.10514 -0.00005 0.00000 -0.00007 -0.00006 2.10508 R3 2.74921 0.00007 0.00013 -0.00017 -0.00004 2.74917 R4 2.62085 0.00010 0.00014 -0.00006 0.00011 2.62096 R5 2.08639 0.00000 0.00012 0.00000 0.00012 2.08650 R6 2.10520 -0.00005 -0.00001 -0.00008 -0.00009 2.10511 R7 2.74919 0.00007 0.00012 -0.00012 -0.00001 2.74918 R8 3.87765 -0.00001 0.00089 -0.00036 0.00052 3.87817 R9 3.87626 -0.00001 0.00070 -0.00023 0.00045 3.87670 R10 2.10865 -0.00021 -0.00057 -0.00011 -0.00068 2.10797 R11 2.09121 -0.00006 -0.00017 -0.00031 -0.00048 2.09072 R12 2.10457 -0.00015 0.00108 -0.00014 0.00094 2.10551 R13 2.10580 -0.00014 0.00095 -0.00012 0.00083 2.10663 R14 2.09097 -0.00005 -0.00007 -0.00025 -0.00032 2.09065 R15 2.10749 -0.00018 -0.00057 -0.00014 -0.00071 2.10678 R16 1.82187 -0.00001 0.00006 0.00000 0.00006 1.82193 R17 1.82124 0.00002 -0.00003 0.00006 0.00002 1.82127 A1 2.09213 -0.00001 -0.00002 0.00018 0.00007 2.09220 A2 2.15316 0.00008 0.00052 0.00002 0.00058 2.15374 A3 2.03790 -0.00006 -0.00050 -0.00020 -0.00065 2.03724 A4 2.13245 0.00002 0.00005 0.00012 0.00010 2.13255 A5 2.07536 -0.00001 -0.00002 -0.00005 -0.00004 2.07532 A6 2.07538 -0.00001 -0.00003 -0.00007 -0.00006 2.07531 A7 2.09210 -0.00001 -0.00002 0.00016 0.00004 2.09214 A8 2.15332 0.00008 0.00039 0.00003 0.00047 2.15380 A9 2.03776 -0.00007 -0.00037 -0.00019 -0.00051 2.03725 A10 2.47705 -0.00003 -0.00017 -0.00011 -0.00048 2.47657 A11 2.47761 -0.00003 -0.00005 -0.00013 -0.00038 2.47723 A12 1.95622 -0.00010 0.00037 0.00016 0.00051 1.95673 A13 2.01942 0.00014 0.00195 -0.00005 0.00189 2.02131 A14 1.96734 0.00001 -0.00238 -0.00018 -0.00255 1.96479 A15 1.84608 -0.00004 0.00294 0.00019 0.00310 1.84918 A16 1.80136 0.00000 -0.00221 0.00006 -0.00216 1.79920 A17 1.85592 -0.00002 -0.00085 -0.00018 -0.00102 1.85490 A18 1.96368 -0.00001 -0.00230 -0.00013 -0.00243 1.96125 A19 2.02008 0.00012 0.00141 -0.00012 0.00128 2.02136 A20 1.95925 -0.00007 0.00089 0.00022 0.00109 1.96034 A21 1.85321 -0.00002 -0.00114 -0.00017 -0.00131 1.85189 A22 1.80053 -0.00001 -0.00155 0.00007 -0.00148 1.79905 A23 1.84955 -0.00003 0.00255 0.00016 0.00268 1.85223 A24 1.28916 0.00007 -0.00019 0.00045 0.00005 1.28921 A25 2.07657 -0.00006 -0.00093 -0.00071 -0.00159 2.07498 A26 2.07229 0.00004 0.00113 0.00063 0.00180 2.07409 A27 2.07657 -0.00006 -0.00112 -0.00076 -0.00182 2.07475 A28 2.07337 0.00004 0.00113 0.00059 0.00176 2.07512 A29 1.84444 0.00000 -0.00003 -0.00008 -0.00012 1.84432 D1 -0.00026 0.00002 -0.00064 0.00020 -0.00043 -0.00069 D2 3.14061 0.00002 -0.00029 0.00004 -0.00024 3.14036 D3 3.13910 0.00000 -0.00044 0.00023 -0.00020 3.13890 D4 -0.00322 0.00001 -0.00009 0.00007 -0.00001 -0.00323 D5 -0.08807 -0.00002 -0.00926 0.00481 -0.00445 -0.09252 D6 3.05561 0.00000 -0.00945 0.00478 -0.00466 3.05094 D7 -2.02004 -0.00002 -0.04710 -0.00567 -0.05278 -2.07282 D8 0.09860 -0.00005 -0.04140 -0.00531 -0.04670 0.05190 D9 2.23981 0.00005 -0.04297 -0.00574 -0.04872 2.19109 D10 1.11938 -0.00004 -0.04690 -0.00564 -0.05255 1.06683 D11 -3.04516 -0.00006 -0.04120 -0.00528 -0.04647 -3.09164 D12 -0.90395 0.00003 -0.04277 -0.00571 -0.04849 -0.95244 D13 0.00132 -0.00002 0.00093 -0.00011 0.00082 0.00215 D14 -3.13989 -0.00001 0.00027 0.00005 0.00033 -3.13956 D15 -3.13955 -0.00002 0.00058 0.00005 0.00064 -3.13891 D16 0.00243 -0.00001 -0.00008 0.00022 0.00014 0.00257 D17 0.08565 0.00001 0.00856 -0.00503 0.00353 0.08918 D18 -3.05630 0.00000 0.00918 -0.00519 0.00399 -3.05230 D19 -2.17496 -0.00004 0.03932 0.00462 0.04394 -2.13102 D20 -0.03999 0.00003 0.03697 0.00418 0.04114 0.00115 D21 2.08634 0.00002 0.04220 0.00448 0.04668 2.13302 D22 0.96700 -0.00003 0.03867 0.00478 0.04345 1.01046 D23 3.10197 0.00004 0.03633 0.00434 0.04065 -3.14056 D24 -1.05488 0.00003 0.04155 0.00464 0.04620 -1.00868 D25 0.10991 0.00001 0.01184 -0.00618 0.00565 0.11555 D26 2.11008 -0.00003 0.01053 -0.00679 0.00369 2.11377 D27 -1.88689 -0.00006 0.01072 -0.00702 0.00374 -1.88315 D28 -0.10851 -0.00001 -0.01144 0.00631 -0.00512 -0.11363 D29 -2.10869 0.00003 -0.01035 0.00686 -0.00344 -2.11213 D30 1.88698 0.00006 -0.01031 0.00720 -0.00316 1.88383 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.069822 0.001800 NO RMS Displacement 0.023577 0.001200 NO Predicted change in Energy=-2.139475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949736 -1.153367 0.034632 2 6 0 -0.735548 -0.483531 0.061035 3 6 0 0.478482 -1.154136 0.053629 4 1 0 -1.968671 -2.266792 0.005733 5 1 0 0.497106 -2.267553 0.023619 6 6 0 -3.237793 -0.477167 0.044875 7 1 0 -3.846624 -0.747067 0.939744 8 1 0 -3.201665 0.628408 0.023916 9 1 0 -3.888990 -0.784529 -0.805351 10 6 0 1.766697 -0.478801 0.083217 11 1 0 2.404587 -0.743233 -0.791944 12 1 0 1.730619 0.626512 0.113885 13 1 0 2.389323 -0.792536 0.953170 14 8 0 -0.734489 -3.899576 -0.144232 15 1 0 -0.739515 -4.553832 0.563905 16 1 0 -0.729266 -4.404491 -0.965142 17 1 0 -0.735408 0.620260 0.088355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386950 0.000000 3 C 2.428292 1.386951 0.000000 4 H 1.113961 2.168794 2.688652 0.000000 5 H 2.688600 2.168771 1.113976 2.465842 0.000000 6 C 1.454799 2.502305 3.777441 2.194301 4.141908 7 H 2.140675 3.243513 4.433672 2.590106 4.692457 8 H 2.177650 2.705461 4.089233 3.146869 4.697605 9 H 2.145302 3.284117 4.466460 2.557848 4.703657 10 C 3.777470 2.502348 1.454803 4.141967 2.194321 11 H 4.451018 3.264271 2.143295 4.699245 2.574330 12 H 4.088920 2.704990 2.177657 4.697622 3.147271 13 H 4.449870 3.264385 2.142719 4.697146 2.572980 14 O 3.008403 3.422207 3.007971 2.052238 2.051464 15 H 3.648004 4.101249 3.647168 2.655736 2.654848 16 H 3.613711 4.053024 3.614050 2.654898 2.654834 17 H 2.150170 1.104129 2.150167 3.140515 3.140501 6 7 8 9 10 6 C 0.000000 7 H 1.115488 0.000000 8 H 1.106363 1.773878 0.000000 9 H 1.114187 1.746011 1.776652 0.000000 10 C 5.004637 5.684627 5.090585 5.733221 0.000000 11 H 5.710298 6.486632 5.828987 6.293727 1.114780 12 H 5.089989 5.802966 4.933105 5.866519 1.106327 13 H 5.708668 6.236128 5.843094 6.519945 1.114859 14 O 4.244429 4.560560 5.159251 4.482351 4.243745 15 H 4.809364 4.928169 5.762758 5.099186 4.808123 16 H 4.768303 5.169455 5.693950 4.807652 4.768641 17 H 2.732795 3.503443 2.467113 3.566122 2.732854 11 12 13 14 15 11 H 0.000000 12 H 1.775094 0.000000 13 H 1.745876 1.775384 0.000000 14 O 4.498425 5.160316 4.540506 0.000000 15 H 5.122926 5.756740 4.908005 0.964124 0.000000 16 H 4.822431 5.703186 5.143126 0.963773 1.536357 17 H 3.534629 2.466167 3.536643 4.525817 5.195902 16 17 16 H 0.000000 17 H 5.134006 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214367 -0.242360 0.015571 2 6 0 0.000470 -0.912852 -0.007322 3 6 0 -1.213925 -0.243295 0.016608 4 1 0 1.232763 0.870793 0.053786 5 1 0 -1.233079 0.869908 0.053436 6 6 0 2.502770 -0.917656 -0.005316 7 1 0 3.104804 -0.701891 0.908638 8 1 0 2.467544 -2.019980 -0.092954 9 1 0 3.160011 -0.559593 -0.830688 10 6 0 -2.501867 -0.919485 -0.003982 11 1 0 -3.133465 -0.603074 -0.866364 12 1 0 -2.465270 -2.024634 -0.039537 13 1 0 -3.131102 -0.658752 0.878623 14 8 0 -0.001382 2.509355 -0.006900 15 1 0 -0.002020 3.119864 0.739298 16 1 0 -0.000893 3.062698 -0.795994 17 1 0 0.000874 -2.016290 -0.046395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9484860 2.0643199 1.2396961 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9411720415 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001147 -0.000020 0.000055 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187923831242 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0087 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 0.000073880 -0.000006531 0.000001797 2 6 0.000004861 0.000021801 -0.000025830 3 6 -0.000076892 -0.000007055 0.000016760 4 1 -0.000027390 -0.000007858 -0.000027080 5 1 0.000039385 -0.000005685 -0.000033655 6 6 -0.000236739 -0.000176906 0.000071434 7 1 0.000063321 0.000116817 -0.000108212 8 1 -0.000008646 -0.000044010 -0.000002197 9 1 0.000114845 0.000090968 0.000062793 10 6 0.000218275 -0.000159692 0.000017173 11 1 -0.000098909 0.000072384 0.000073499 12 1 0.000008846 -0.000032248 -0.000000712 13 1 -0.000068803 0.000108872 -0.000083253 14 8 -0.000008487 0.000056852 -0.000073934 15 1 0.000001072 0.000069457 0.000042641 16 1 0.000002296 -0.000068032 0.000022439 17 1 -0.000000914 -0.000029134 0.000046337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236739 RMS 0.000077770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149635 RMS 0.000044634 Search for a local minimum. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.13D-06 DEPred=-2.14D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 1.6148D+00 4.8680D-01 Trust test= 1.46D+00 RLast= 1.62D-01 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00123 0.00531 0.01339 0.01429 Eigenvalues --- 0.01582 0.01760 0.02381 0.04380 0.05033 Eigenvalues --- 0.06626 0.06706 0.06793 0.07392 0.07674 Eigenvalues --- 0.08766 0.09582 0.11127 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16371 0.17499 Eigenvalues --- 0.18208 0.18346 0.20708 0.22385 0.22422 Eigenvalues --- 0.31244 0.31735 0.32087 0.32199 0.32481 Eigenvalues --- 0.32748 0.32842 0.33232 0.37583 0.39493 Eigenvalues --- 0.47009 0.47288 0.48784 0.54467 0.54633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.34799814D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.22880 -2.05817 0.97164 -0.32075 0.17848 Iteration 1 RMS(Cart)= 0.00723169 RMS(Int)= 0.00003833 Iteration 2 RMS(Cart)= 0.00007365 RMS(Int)= 0.00000987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62096 0.00001 -0.00015 0.00030 0.00014 2.62110 R2 2.10508 -0.00002 -0.00019 0.00012 -0.00006 2.10502 R3 2.74917 0.00005 -0.00005 0.00035 0.00030 2.74948 R4 2.62096 0.00001 -0.00020 0.00031 0.00010 2.62106 R5 2.08650 -0.00003 -0.00009 0.00011 0.00003 2.08653 R6 2.10511 -0.00002 -0.00020 0.00013 -0.00008 2.10503 R7 2.74918 0.00005 -0.00001 0.00031 0.00029 2.74947 R8 3.87817 -0.00002 -0.00108 -0.00037 -0.00145 3.87672 R9 3.87670 -0.00001 -0.00069 -0.00031 -0.00100 3.87570 R10 2.10797 -0.00015 -0.00054 0.00017 -0.00037 2.10760 R11 2.09072 -0.00004 0.00013 0.00012 0.00025 2.09098 R12 2.10551 -0.00014 -0.00064 0.00008 -0.00056 2.10495 R13 2.10663 -0.00013 -0.00066 0.00008 -0.00058 2.10605 R14 2.09065 -0.00003 0.00008 0.00011 0.00020 2.09085 R15 2.10678 -0.00013 -0.00037 0.00013 -0.00024 2.10653 R16 1.82193 -0.00002 0.00002 -0.00002 0.00000 1.82193 R17 1.82127 0.00002 0.00019 0.00003 0.00022 1.82149 A1 2.09220 0.00000 0.00043 0.00002 0.00046 2.09266 A2 2.15374 -0.00001 -0.00040 0.00000 -0.00040 2.15334 A3 2.03724 0.00000 -0.00003 -0.00002 -0.00005 2.03719 A4 2.13255 0.00002 0.00037 0.00011 0.00049 2.13304 A5 2.07532 -0.00001 -0.00018 -0.00007 -0.00025 2.07507 A6 2.07531 -0.00001 -0.00020 -0.00004 -0.00024 2.07507 A7 2.09214 0.00001 0.00042 0.00003 0.00045 2.09259 A8 2.15380 -0.00001 -0.00030 -0.00001 -0.00031 2.15349 A9 2.03725 0.00000 -0.00012 -0.00002 -0.00014 2.03711 A10 2.47657 -0.00003 -0.00017 0.00004 -0.00011 2.47646 A11 2.47723 -0.00004 -0.00025 0.00000 -0.00024 2.47698 A12 1.95673 0.00010 -0.00016 0.00051 0.00038 1.95712 A13 2.02131 -0.00003 -0.00073 -0.00006 -0.00077 2.02054 A14 1.96479 -0.00001 0.00115 -0.00035 0.00080 1.96559 A15 1.84918 -0.00005 -0.00174 0.00014 -0.00157 1.84762 A16 1.79920 0.00002 0.00162 0.00008 0.00170 1.80091 A17 1.85490 -0.00002 -0.00012 -0.00031 -0.00042 1.85447 A18 1.96125 -0.00001 0.00120 -0.00026 0.00094 1.96219 A19 2.02136 -0.00002 -0.00055 -0.00002 -0.00055 2.02081 A20 1.96034 0.00007 -0.00046 0.00035 -0.00010 1.96024 A21 1.85189 -0.00002 0.00008 -0.00024 -0.00016 1.85173 A22 1.79905 0.00002 0.00130 0.00008 0.00138 1.80043 A23 1.85223 -0.00005 -0.00154 0.00009 -0.00141 1.85082 A24 1.28921 0.00004 0.00121 0.00046 0.00170 1.29090 A25 2.07498 -0.00005 -0.00102 -0.00060 -0.00162 2.07336 A26 2.07409 0.00004 0.00067 0.00045 0.00111 2.07521 A27 2.07475 -0.00006 -0.00102 -0.00064 -0.00166 2.07309 A28 2.07512 0.00003 0.00061 0.00041 0.00101 2.07613 A29 1.84432 0.00001 -0.00017 0.00000 -0.00017 1.84415 D1 -0.00069 0.00001 -0.00049 0.00031 -0.00018 -0.00087 D2 3.14036 0.00002 -0.00048 0.00013 -0.00035 3.14001 D3 3.13890 0.00002 -0.00109 0.00089 -0.00020 3.13870 D4 -0.00323 0.00002 -0.00108 0.00070 -0.00038 -0.00361 D5 -0.09252 -0.00001 0.01731 0.00451 0.02181 -0.07071 D6 3.05094 -0.00001 0.01787 0.00397 0.02183 3.07278 D7 -2.07282 0.00003 0.01956 -0.00447 0.01510 -2.05772 D8 0.05190 0.00001 0.01661 -0.00391 0.01269 0.06459 D9 2.19109 -0.00006 0.01684 -0.00468 0.01216 2.20326 D10 1.06683 0.00003 0.01898 -0.00391 0.01507 1.08190 D11 -3.09164 0.00002 0.01603 -0.00335 0.01267 -3.07897 D12 -0.95244 -0.00005 0.01626 -0.00412 0.01214 -0.94031 D13 0.00215 -0.00001 0.00083 -0.00025 0.00059 0.00273 D14 -3.13956 -0.00002 0.00170 -0.00117 0.00053 -3.13903 D15 -3.13891 -0.00002 0.00083 -0.00007 0.00076 -3.13814 D16 0.00257 -0.00002 0.00170 -0.00099 0.00071 0.00328 D17 0.08918 0.00001 -0.01816 -0.00467 -0.02282 0.06636 D18 -3.05230 0.00001 -0.01897 -0.00381 -0.02277 -3.07507 D19 -2.13102 0.00004 -0.01644 0.00395 -0.01250 -2.14352 D20 0.00115 -0.00001 -0.01576 0.00338 -0.01236 -0.01122 D21 2.13302 -0.00003 -0.01857 0.00378 -0.01480 2.11822 D22 1.01046 0.00004 -0.01560 0.00305 -0.01255 0.99790 D23 -3.14056 -0.00001 -0.01492 0.00249 -0.01242 3.13021 D24 -1.00868 -0.00003 -0.01773 0.00288 -0.01486 -1.02354 D25 0.11555 0.00000 -0.02152 -0.00586 -0.02738 0.08817 D26 2.11377 -0.00004 -0.02204 -0.00633 -0.02837 2.08540 D27 -1.88315 -0.00005 -0.02274 -0.00651 -0.02926 -1.91241 D28 -0.11363 0.00000 0.02203 0.00595 0.02798 -0.08565 D29 -2.11213 0.00004 0.02254 0.00638 0.02892 -2.08320 D30 1.88383 0.00005 0.02333 0.00666 0.03000 1.91382 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.028621 0.001800 NO RMS Displacement 0.007227 0.001200 NO Predicted change in Energy=-2.737638D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949933 -1.154172 0.029506 2 6 0 -0.735599 -0.484681 0.061323 3 6 0 0.478727 -1.154777 0.048257 4 1 0 -1.969509 -2.267271 -0.008780 5 1 0 0.498272 -2.267829 0.008473 6 6 0 -3.237781 -0.477346 0.045752 7 1 0 -3.840427 -0.742309 0.946025 8 1 0 -3.200489 0.628257 0.021480 9 1 0 -3.894547 -0.785765 -0.799401 10 6 0 1.766617 -0.478781 0.083972 11 1 0 2.410409 -0.744288 -0.786138 12 1 0 1.729315 0.626666 0.111974 13 1 0 2.383050 -0.788520 0.959583 14 8 0 -0.734529 -3.899674 -0.145202 15 1 0 -0.739378 -4.546689 0.569558 16 1 0 -0.729487 -4.413116 -0.960944 17 1 0 -0.735599 0.618866 0.097607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387025 0.000000 3 C 2.428733 1.387006 0.000000 4 H 1.113929 2.169118 2.689750 0.000000 5 H 2.689681 2.169065 1.113935 2.467841 0.000000 6 C 1.454960 2.502241 3.777744 2.194384 4.143104 7 H 2.140935 3.238677 4.430712 2.595669 4.693668 8 H 2.177385 2.704793 4.088589 3.146476 4.697693 9 H 2.145771 3.287926 4.469924 2.554548 4.705957 10 C 3.777812 2.502325 1.454959 4.143179 2.194332 11 H 4.454870 3.268478 2.143854 4.701855 2.570769 12 H 4.088405 2.704341 2.177515 4.697952 3.147107 13 H 4.446740 3.259626 2.142687 4.697787 2.577859 14 O 3.007576 3.421232 3.007304 2.051469 2.050934 15 H 3.642290 4.093681 3.641511 2.653949 2.653262 16 H 3.618176 4.059269 3.618707 2.654980 2.655073 17 H 2.150095 1.104144 2.150077 3.140643 3.140604 6 7 8 9 10 6 C 0.000000 7 H 1.115293 0.000000 8 H 1.106498 1.772782 0.000000 9 H 1.113889 1.746806 1.776238 0.000000 10 C 5.004544 5.679042 5.089360 5.737888 0.000000 11 H 5.715361 6.486397 5.832522 6.305107 1.114475 12 H 5.088739 5.795840 4.930635 5.869701 1.106431 13 H 5.703127 6.223663 5.836369 6.519376 1.114730 14 O 4.244416 4.561396 5.158576 4.484431 4.243908 15 H 4.803743 4.922554 5.756521 5.096439 4.802466 16 H 4.774438 5.175838 5.699688 4.816781 4.775078 17 H 2.732267 3.494648 2.466084 3.571633 2.732416 11 12 13 14 15 11 H 0.000000 12 H 1.774827 0.000000 13 H 1.746496 1.774419 0.000000 14 O 4.500877 5.159886 4.540829 0.000000 15 H 5.120285 5.750429 4.901583 0.964123 0.000000 16 H 4.832163 5.709314 5.149176 0.963890 1.536352 17 H 3.540701 2.464968 3.528415 4.525060 5.187072 16 17 16 H 0.000000 17 H 5.142121 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214562 -0.241710 0.011325 2 6 0 0.000423 -0.912073 -0.006512 3 6 0 -1.214170 -0.242596 0.012161 4 1 0 1.233759 0.871663 0.040817 5 1 0 -1.234081 0.870816 0.039867 6 6 0 2.502656 -0.918088 -0.004040 7 1 0 3.098507 -0.708173 0.915077 8 1 0 2.466199 -2.020184 -0.095650 9 1 0 3.165437 -0.558841 -0.824047 10 6 0 -2.501887 -0.919699 -0.002722 11 1 0 -3.139420 -0.601959 -0.859838 12 1 0 -2.464138 -2.024802 -0.041596 13 1 0 -3.124927 -0.663771 0.885504 14 8 0 -0.001151 2.509159 -0.005377 15 1 0 -0.001942 3.111595 0.747354 16 1 0 -0.000497 3.071168 -0.788465 17 1 0 0.000810 -2.015788 -0.037279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9487359 2.0644097 1.2397455 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9427453602 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000233 -0.000001 0.000035 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187920093617 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0087 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 0.000046570 0.000033222 -0.000001027 2 6 -0.000004740 -0.000059358 -0.000026952 3 6 -0.000045413 0.000034769 -0.000018980 4 1 0.000001434 -0.000005216 0.000000244 5 1 0.000006329 -0.000010260 -0.000000835 6 6 -0.000021157 0.000049749 -0.000025831 7 1 0.000022967 -0.000003816 -0.000065389 8 1 -0.000014809 -0.000041746 0.000017094 9 1 0.000050344 -0.000003813 0.000062950 10 6 0.000017526 0.000034114 -0.000015463 11 1 -0.000045325 -0.000011382 0.000057484 12 1 0.000011020 -0.000034226 0.000008993 13 1 -0.000020638 0.000008383 -0.000054781 14 8 -0.000005862 0.000011031 -0.000032347 15 1 0.000000420 0.000055912 0.000020369 16 1 0.000001776 -0.000027174 0.000016594 17 1 -0.000000442 -0.000030189 0.000057878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065389 RMS 0.000031504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082331 RMS 0.000027435 Search for a local minimum. Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.74D-06 DEPred=-2.74D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.53D-02 DXNew= 1.6148D+00 2.8595D-01 Trust test= 1.37D+00 RLast= 9.53D-02 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00028 0.00531 0.01209 0.01352 Eigenvalues --- 0.01581 0.01766 0.02415 0.04334 0.05032 Eigenvalues --- 0.06640 0.06777 0.06816 0.07384 0.07693 Eigenvalues --- 0.08328 0.09238 0.11163 0.15943 0.15998 Eigenvalues --- 0.16000 0.16000 0.16002 0.16383 0.17152 Eigenvalues --- 0.18224 0.18362 0.20745 0.22361 0.22451 Eigenvalues --- 0.31266 0.31734 0.32096 0.32201 0.32483 Eigenvalues --- 0.32753 0.32842 0.33281 0.37585 0.39658 Eigenvalues --- 0.42723 0.47287 0.50114 0.54510 0.54615 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.69350472D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88381 1.42774 -3.65954 1.47130 -0.12331 Iteration 1 RMS(Cart)= 0.01902446 RMS(Int)= 0.00024920 Iteration 2 RMS(Cart)= 0.00027902 RMS(Int)= 0.00008191 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62110 -0.00008 -0.00004 -0.00014 -0.00013 2.62096 R2 2.10502 -0.00001 -0.00033 0.00019 -0.00013 2.10489 R3 2.74948 -0.00003 0.00014 0.00012 0.00026 2.74974 R4 2.62106 -0.00007 -0.00010 -0.00008 -0.00014 2.62092 R5 2.08653 -0.00003 -0.00003 0.00001 -0.00002 2.08651 R6 2.10503 -0.00001 -0.00038 0.00023 -0.00016 2.10487 R7 2.74947 -0.00003 0.00021 0.00004 0.00025 2.74972 R8 3.87672 -0.00003 -0.00197 -0.00076 -0.00276 3.87396 R9 3.87570 -0.00002 -0.00128 -0.00076 -0.00207 3.87363 R10 2.10760 -0.00006 -0.00156 0.00042 -0.00114 2.10646 R11 2.09098 -0.00004 -0.00026 0.00016 -0.00009 2.09088 R12 2.10495 -0.00008 -0.00055 0.00024 -0.00031 2.10463 R13 2.10605 -0.00007 -0.00063 0.00025 -0.00039 2.10567 R14 2.09085 -0.00003 -0.00017 0.00015 -0.00002 2.09083 R15 2.10653 -0.00006 -0.00133 0.00035 -0.00098 2.10555 R16 1.82193 -0.00002 0.00003 -0.00005 -0.00003 1.82190 R17 1.82149 0.00000 0.00035 0.00000 0.00035 1.82184 A1 2.09266 0.00001 0.00088 -0.00001 0.00070 2.09336 A2 2.15334 0.00001 -0.00019 -0.00006 -0.00018 2.15316 A3 2.03719 -0.00002 -0.00068 0.00008 -0.00052 2.03667 A4 2.13304 0.00001 0.00082 -0.00001 0.00068 2.13372 A5 2.07507 -0.00001 -0.00039 -0.00002 -0.00034 2.07473 A6 2.07507 -0.00001 -0.00043 0.00003 -0.00034 2.07474 A7 2.09259 0.00001 0.00083 0.00002 0.00068 2.09327 A8 2.15349 0.00001 -0.00010 -0.00016 -0.00017 2.15331 A9 2.03711 -0.00002 -0.00074 0.00014 -0.00050 2.03660 A10 2.47646 0.00000 -0.00061 0.00022 -0.00071 2.47575 A11 2.47698 -0.00001 -0.00073 0.00013 -0.00095 2.47604 A12 1.95712 0.00000 0.00086 0.00070 0.00159 1.95870 A13 2.02054 0.00003 0.00011 0.00004 0.00016 2.02069 A14 1.96559 -0.00003 -0.00041 -0.00097 -0.00138 1.96421 A15 1.84762 -0.00001 -0.00056 0.00078 0.00025 1.84786 A16 1.80091 -0.00001 0.00128 -0.00040 0.00089 1.80179 A17 1.85447 0.00001 -0.00131 -0.00014 -0.00145 1.85302 A18 1.96219 -0.00003 -0.00016 -0.00083 -0.00099 1.96120 A19 2.02081 0.00003 -0.00005 0.00006 0.00003 2.02084 A20 1.96024 0.00001 0.00066 0.00054 0.00121 1.96145 A21 1.85173 0.00002 -0.00113 -0.00008 -0.00121 1.85052 A22 1.80043 -0.00001 0.00125 -0.00028 0.00097 1.80141 A23 1.85082 -0.00001 -0.00057 0.00059 0.00004 1.85086 A24 1.29090 -0.00001 0.00264 0.00024 0.00253 1.29344 A25 2.07336 -0.00003 -0.00371 -0.00058 -0.00420 2.06916 A26 2.07521 0.00002 0.00311 0.00038 0.00355 2.07876 A27 2.07309 -0.00002 -0.00394 -0.00060 -0.00445 2.06863 A28 2.07613 0.00002 0.00291 0.00032 0.00328 2.07941 A29 1.84415 0.00001 -0.00039 0.00019 -0.00021 1.84394 D1 -0.00087 0.00002 0.00055 0.00063 0.00118 0.00031 D2 3.14001 0.00003 0.00041 0.00094 0.00135 3.14136 D3 3.13870 0.00002 0.00030 0.00140 0.00169 3.14039 D4 -0.00361 0.00002 0.00016 0.00170 0.00186 -0.00175 D5 -0.07071 -0.00001 0.03092 0.00550 0.03639 -0.03432 D6 3.07278 0.00000 0.03115 0.00478 0.03591 3.10869 D7 -2.05772 -0.00002 -0.01413 -0.00654 -0.02067 -2.07839 D8 0.06459 -0.00001 -0.01402 -0.00488 -0.01891 0.04568 D9 2.20326 0.00001 -0.01608 -0.00586 -0.02193 2.18133 D10 1.08190 -0.00003 -0.01437 -0.00580 -0.02017 1.06173 D11 -3.07897 -0.00001 -0.01426 -0.00414 -0.01841 -3.09738 D12 -0.94031 0.00001 -0.01632 -0.00511 -0.02143 -0.96174 D13 0.00273 -0.00002 0.00026 -0.00096 -0.00069 0.00205 D14 -3.13903 -0.00002 0.00061 -0.00173 -0.00110 -3.14013 D15 -3.13814 -0.00003 0.00040 -0.00126 -0.00085 -3.13900 D16 0.00328 -0.00002 0.00076 -0.00203 -0.00127 0.00201 D17 0.06636 0.00001 -0.03288 -0.00474 -0.03760 0.02875 D18 -3.07507 0.00000 -0.03322 -0.00402 -0.03721 -3.11229 D19 -2.14352 -0.00002 0.01189 0.00465 0.01654 -2.12698 D20 -0.01122 0.00000 0.01018 0.00390 0.01409 0.00287 D21 2.11822 0.00001 0.00997 0.00520 0.01517 2.13339 D22 0.99790 -0.00001 0.01224 0.00390 0.01614 1.01404 D23 3.13021 0.00000 0.01052 0.00315 0.01369 -3.13929 D24 -1.02354 0.00002 0.01032 0.00445 0.01477 -1.00877 D25 0.08817 0.00000 -0.03939 -0.00711 -0.04651 0.04166 D26 2.08540 -0.00004 -0.04240 -0.00764 -0.05012 2.03527 D27 -1.91241 -0.00002 -0.04376 -0.00756 -0.05127 -1.96368 D28 -0.08565 0.00000 0.04055 0.00667 0.04723 -0.03842 D29 -2.08320 0.00003 0.04327 0.00718 0.05054 -2.03267 D30 1.91382 0.00002 0.04517 0.00720 0.05231 1.96614 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.054211 0.001800 NO RMS Displacement 0.019029 0.001200 NO Predicted change in Energy=-3.837037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949975 -1.154540 0.022017 2 6 0 -0.735526 -0.485793 0.061200 3 6 0 0.479018 -1.155129 0.040061 4 1 0 -1.970624 -2.267085 -0.027991 5 1 0 0.499776 -2.267571 -0.011913 6 6 0 -3.237639 -0.477242 0.044435 7 1 0 -3.850499 -0.765865 0.929667 8 1 0 -3.199641 0.628538 0.050167 9 1 0 -3.884291 -0.760910 -0.816817 10 6 0 1.766637 -0.478687 0.081909 11 1 0 2.402346 -0.722024 -0.800281 12 1 0 1.728568 0.625768 0.135667 13 1 0 2.390911 -0.807674 0.944182 14 8 0 -0.734851 -3.899234 -0.135243 15 1 0 -0.739322 -4.529382 0.594415 16 1 0 -0.730151 -4.431846 -0.938824 17 1 0 -0.735623 0.617245 0.110395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386954 0.000000 3 C 2.429060 1.386930 0.000000 4 H 1.113860 2.169429 2.691064 0.000000 5 H 2.690961 2.169343 1.113849 2.470452 0.000000 6 C 1.455099 2.502183 3.777974 2.194108 4.144481 7 H 2.141703 3.245879 4.437076 2.589344 4.697509 8 H 2.177573 2.704388 4.088288 3.146621 4.698615 9 H 2.144800 3.280445 4.464092 2.559870 4.705098 10 C 3.778037 2.502259 1.455090 4.144582 2.194047 11 H 4.450386 3.262544 2.143116 4.701756 2.574881 12 H 4.088287 2.704233 2.177638 4.698873 3.146922 13 H 4.451291 3.264640 2.143244 4.700850 2.573288 14 O 3.005762 3.419089 3.005715 2.050011 2.049839 15 H 3.630823 4.078596 3.630047 2.649807 2.649299 16 H 3.626558 4.070800 3.627283 2.656046 2.656307 17 H 2.149810 1.104135 2.149792 3.140660 3.140595 6 7 8 9 10 6 C 0.000000 7 H 1.114692 0.000000 8 H 1.106448 1.772427 0.000000 9 H 1.113724 1.746818 1.775098 0.000000 10 C 5.004416 5.688004 5.088307 5.728905 0.000000 11 H 5.708142 6.487890 5.824906 6.286779 1.114270 12 H 5.088041 5.804573 4.928951 5.859547 1.106418 13 H 5.709579 6.241567 5.840910 6.517780 1.114210 14 O 4.243378 4.545250 5.158516 4.498066 4.243199 15 H 4.792066 4.894474 5.740515 5.107229 4.790680 16 H 4.784682 5.164034 5.716989 4.841411 4.785740 17 H 2.731728 3.505233 2.464780 3.559937 2.731882 11 12 13 14 15 11 H 0.000000 12 H 1.773842 0.000000 13 H 1.746602 1.774021 0.000000 14 O 4.514305 5.159212 4.526952 0.000000 15 H 5.129447 5.733803 4.875634 0.964109 0.000000 16 H 4.857418 5.725320 5.140171 0.964075 1.536365 17 H 3.531263 2.464335 3.535648 4.523154 5.169338 16 17 16 H 0.000000 17 H 5.156958 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214619 -0.241207 0.005006 2 6 0 0.000201 -0.911107 -0.003108 3 6 0 -1.214441 -0.241669 0.005476 4 1 0 1.235161 0.872373 0.019186 5 1 0 -1.235291 0.871921 0.017388 6 6 0 2.502373 -0.918667 -0.002229 7 1 0 3.108701 -0.681407 0.902542 8 1 0 2.464800 -2.022948 -0.060347 9 1 0 3.155111 -0.585955 -0.841048 10 6 0 -2.502043 -0.919404 -0.000948 11 1 0 -3.131465 -0.625760 -0.872269 12 1 0 -2.463899 -2.025123 -0.010495 13 1 0 -3.132668 -0.640534 0.874270 14 8 0 -0.000492 2.507982 -0.003005 15 1 0 -0.001558 3.095142 0.761684 16 1 0 0.000388 3.085908 -0.774653 17 1 0 0.000406 -2.015149 -0.017402 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9509799 2.0644966 1.2401304 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9549429953 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000614 -0.000025 0.000094 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187916116326 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0087 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 -0.000067420 0.000049091 0.000002122 2 6 -0.000009693 -0.000019842 -0.000015376 3 6 0.000069211 0.000042391 -0.000017012 4 1 0.000055393 -0.000031733 -0.000009582 5 1 -0.000050014 -0.000043733 -0.000003645 6 6 0.000203819 0.000189595 -0.000018104 7 1 -0.000075405 -0.000107877 0.000049545 8 1 0.000022585 0.000007350 0.000001921 9 1 -0.000077544 -0.000089638 -0.000048682 10 6 -0.000194183 0.000167277 0.000002543 11 1 0.000070978 -0.000083288 -0.000053753 12 1 -0.000019151 0.000003954 -0.000000814 13 1 0.000072991 -0.000086226 0.000043579 14 8 -0.000001222 -0.000064565 0.000049719 15 1 -0.000000906 0.000020253 -0.000019855 16 1 0.000000753 0.000041568 0.000003588 17 1 -0.000000192 0.000005422 0.000033805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203819 RMS 0.000069126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108736 RMS 0.000035399 Search for a local minimum. Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -3.98D-06 DEPred=-3.84D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 1.6148D+00 4.6658D-01 Trust test= 1.04D+00 RLast= 1.56D-01 DXMaxT set to 9.60D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00026 0.00531 0.01096 0.01352 Eigenvalues --- 0.01580 0.01762 0.02396 0.04332 0.05030 Eigenvalues --- 0.06662 0.06790 0.06871 0.07380 0.07719 Eigenvalues --- 0.08246 0.09327 0.11142 0.15903 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16416 0.17215 Eigenvalues --- 0.18283 0.18381 0.20747 0.22400 0.22480 Eigenvalues --- 0.31289 0.31733 0.32089 0.32198 0.32482 Eigenvalues --- 0.32768 0.32870 0.33296 0.37585 0.39798 Eigenvalues --- 0.43314 0.47295 0.50910 0.54534 0.54627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.17361796D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96660 -2.14141 0.39369 1.35408 -0.57296 Iteration 1 RMS(Cart)= 0.01786700 RMS(Int)= 0.00026668 Iteration 2 RMS(Cart)= 0.00026676 RMS(Int)= 0.00006504 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62096 -0.00003 -0.00024 0.00021 -0.00006 2.62091 R2 2.10489 0.00003 0.00007 0.00008 0.00014 2.10504 R3 2.74974 -0.00007 -0.00009 -0.00005 -0.00014 2.74960 R4 2.62092 -0.00002 -0.00019 0.00022 0.00000 2.62092 R5 2.08651 0.00001 0.00001 0.00004 0.00005 2.08657 R6 2.10487 0.00004 0.00007 0.00010 0.00017 2.10504 R7 2.74972 -0.00006 -0.00011 -0.00001 -0.00012 2.74960 R8 3.87396 -0.00002 -0.00057 -0.00016 -0.00070 3.87326 R9 3.87363 -0.00002 -0.00055 -0.00017 -0.00069 3.87294 R10 2.10646 0.00011 -0.00018 0.00002 -0.00016 2.10630 R11 2.09088 0.00001 -0.00020 -0.00008 -0.00028 2.09060 R12 2.10463 0.00011 0.00069 0.00025 0.00094 2.10557 R13 2.10567 0.00010 0.00062 0.00023 0.00084 2.10651 R14 2.09083 0.00000 -0.00011 -0.00007 -0.00018 2.09065 R15 2.10555 0.00010 -0.00023 0.00004 -0.00019 2.10536 R16 1.82190 -0.00003 0.00000 -0.00006 -0.00007 1.82184 R17 1.82184 -0.00003 0.00005 -0.00006 -0.00001 1.82183 A1 2.09336 -0.00001 0.00000 -0.00010 0.00003 2.09339 A2 2.15316 0.00001 0.00024 0.00006 0.00024 2.15340 A3 2.03667 0.00000 -0.00024 0.00003 -0.00027 2.03640 A4 2.13372 -0.00002 -0.00002 -0.00007 0.00001 2.13374 A5 2.07473 0.00001 0.00000 0.00004 -0.00001 2.07472 A6 2.07474 0.00001 0.00002 0.00003 -0.00001 2.07473 A7 2.09327 -0.00001 -0.00001 -0.00007 0.00005 2.09332 A8 2.15331 0.00000 0.00011 0.00004 0.00008 2.15339 A9 2.03660 0.00001 -0.00010 0.00004 -0.00014 2.03647 A10 2.47575 0.00004 -0.00048 0.00020 -0.00002 2.47574 A11 2.47604 0.00003 -0.00053 0.00016 -0.00009 2.47594 A12 1.95870 -0.00004 0.00109 0.00011 0.00119 1.95990 A13 2.02069 0.00001 0.00089 -0.00020 0.00068 2.02137 A14 1.96421 -0.00002 -0.00227 0.00001 -0.00226 1.96194 A15 1.84786 0.00005 0.00240 0.00022 0.00260 1.85046 A16 1.80179 -0.00004 -0.00131 -0.00025 -0.00157 1.80022 A17 1.85302 0.00004 -0.00085 0.00011 -0.00074 1.85228 A18 1.96120 -0.00003 -0.00204 0.00003 -0.00201 1.95919 A19 2.02084 0.00001 0.00057 -0.00016 0.00041 2.02125 A20 1.96145 -0.00002 0.00122 0.00011 0.00132 1.96277 A21 1.85052 0.00004 -0.00093 0.00012 -0.00081 1.84971 A22 1.80141 -0.00003 -0.00085 -0.00023 -0.00108 1.80033 A23 1.85086 0.00004 0.00197 0.00012 0.00208 1.85295 A24 1.29344 -0.00004 0.00007 -0.00001 0.00033 1.29377 A25 2.06916 0.00002 -0.00161 0.00008 -0.00159 2.06757 A26 2.07876 -0.00001 0.00166 -0.00013 0.00147 2.08023 A27 2.06863 0.00002 -0.00177 0.00010 -0.00174 2.06690 A28 2.07941 -0.00001 0.00156 -0.00016 0.00135 2.08076 A29 1.84394 0.00001 0.00005 0.00008 0.00015 1.84409 D1 0.00031 0.00001 0.00006 0.00057 0.00064 0.00095 D2 3.14136 0.00001 0.00062 0.00022 0.00083 -3.14099 D3 3.14039 0.00001 0.00074 0.00077 0.00151 -3.14129 D4 -0.00175 0.00001 0.00130 0.00041 0.00171 -0.00004 D5 -0.03432 0.00001 0.00517 0.00212 0.00730 -0.02702 D6 3.10869 0.00001 0.00454 0.00193 0.00648 3.11517 D7 -2.07839 -0.00005 -0.03551 -0.00107 -0.03658 -2.11497 D8 0.04568 0.00000 -0.03071 -0.00083 -0.03154 0.01414 D9 2.18133 0.00004 -0.03307 -0.00083 -0.03390 2.14742 D10 1.06173 -0.00005 -0.03485 -0.00088 -0.03573 1.02600 D11 -3.09738 -0.00001 -0.03006 -0.00064 -0.03069 -3.12807 D12 -0.96174 0.00004 -0.03241 -0.00064 -0.03305 -0.99479 D13 0.00205 -0.00002 -0.00009 -0.00092 -0.00102 0.00103 D14 -3.14013 -0.00001 -0.00066 -0.00105 -0.00172 3.14133 D15 -3.13900 -0.00002 -0.00065 -0.00057 -0.00122 -3.14022 D16 0.00201 -0.00002 -0.00122 -0.00069 -0.00192 0.00009 D17 0.02875 0.00000 -0.00509 -0.00130 -0.00640 0.02236 D18 -3.11229 0.00000 -0.00455 -0.00118 -0.00574 -3.11803 D19 -2.12698 -0.00004 0.02892 0.00026 0.02917 -2.09781 D20 0.00287 0.00000 0.02641 0.00032 0.02673 0.02960 D21 2.13339 0.00004 0.03053 0.00046 0.03099 2.16438 D22 1.01404 -0.00004 0.02836 0.00013 0.02849 1.04254 D23 -3.13929 0.00000 0.02586 0.00020 0.02605 -3.11324 D24 -1.00877 0.00004 0.02997 0.00033 0.03031 -0.97846 D25 0.04166 -0.00002 -0.00652 -0.00283 -0.00934 0.03232 D26 2.03527 -0.00001 -0.00841 -0.00272 -0.01106 2.02422 D27 -1.96368 0.00002 -0.00826 -0.00265 -0.01097 -1.97465 D28 -0.03842 0.00001 0.00647 0.00235 0.00882 -0.02960 D29 -2.03267 0.00001 0.00816 0.00227 0.01036 -2.02230 D30 1.96614 -0.00002 0.00833 0.00220 0.01059 1.97673 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.053495 0.001800 NO RMS Displacement 0.017871 0.001200 NO Predicted change in Energy=-7.463784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949888 -1.153992 0.021643 2 6 0 -0.735404 -0.485377 0.060881 3 6 0 0.479090 -1.154798 0.039466 4 1 0 -1.970678 -2.266627 -0.028032 5 1 0 0.499816 -2.267363 -0.011809 6 6 0 -3.237575 -0.476847 0.042496 7 1 0 -3.866952 -0.791746 0.906831 8 1 0 -3.200258 0.628237 0.078475 9 1 0 -3.868492 -0.736710 -0.838356 10 6 0 1.766775 -0.478501 0.079275 11 1 0 2.388377 -0.700949 -0.818901 12 1 0 1.729360 0.624366 0.158255 13 1 0 2.405381 -0.828384 0.922487 14 8 0 -0.735089 -3.899073 -0.125267 15 1 0 -0.739600 -4.523145 0.609549 16 1 0 -0.730343 -4.438190 -0.924494 17 1 0 -0.735409 0.617669 0.110545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386924 0.000000 3 C 2.429044 1.386932 0.000000 4 H 1.113937 2.169483 2.691111 0.000000 5 H 2.691052 2.169453 1.113938 2.470547 0.000000 6 C 1.455025 2.502253 3.777992 2.193926 4.144513 7 H 2.142408 3.258233 4.446595 2.577808 4.700000 8 H 2.177841 2.704801 4.088806 3.146974 4.699275 9 H 2.143539 3.269256 4.454979 2.568845 4.701934 10 C 3.777989 2.502257 1.455025 4.144571 2.193971 11 H 4.442106 3.252460 2.141996 4.698742 2.582966 12 H 4.088775 2.704824 2.177777 4.699236 3.146871 13 H 4.459362 3.274836 2.144032 4.703395 2.564127 14 O 3.005460 3.418768 3.005397 2.049639 2.049473 15 H 3.627895 4.074877 3.627114 2.648384 2.647789 16 H 3.628832 4.073785 3.629409 2.656645 2.656836 17 H 2.149801 1.104163 2.149814 3.140741 3.140726 6 7 8 9 10 6 C 0.000000 7 H 1.114608 0.000000 8 H 1.106299 1.773980 0.000000 9 H 1.114219 1.746055 1.774879 0.000000 10 C 5.004486 5.702793 5.088839 5.715326 0.000000 11 H 5.695925 6.489648 5.814194 6.257001 1.114716 12 H 5.088862 5.821034 4.930264 5.846512 1.106324 13 H 5.721968 6.272459 5.852973 6.516936 1.114110 14 O 4.242902 4.530924 5.158983 4.508575 4.242815 15 H 4.788941 4.877708 5.733551 5.120886 4.787719 16 H 4.786807 5.146709 5.724954 4.853488 4.787723 17 H 2.731928 3.525206 2.465080 3.542734 2.731939 11 12 13 14 15 11 H 0.000000 12 H 1.773584 0.000000 13 H 1.746127 1.775257 0.000000 14 O 4.523844 5.159011 4.515471 0.000000 15 H 5.141389 5.726805 4.862108 0.964075 0.000000 16 H 4.868730 5.731663 5.125896 0.964071 1.536422 17 H 3.515773 2.465240 3.551744 4.522894 5.164977 16 17 16 H 0.000000 17 H 5.160721 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214543 -0.241525 0.004499 2 6 0 0.000051 -0.911252 -0.001048 3 6 0 -1.214500 -0.241618 0.005043 4 1 0 1.235288 0.872168 0.015086 5 1 0 -1.235259 0.872093 0.013732 6 6 0 2.502292 -0.918843 -0.002048 7 1 0 3.125392 -0.651061 0.882480 8 1 0 2.465115 -2.024257 -0.026020 9 1 0 3.139364 -0.611842 -0.863079 10 6 0 -2.502194 -0.919045 -0.000870 11 1 0 -3.117471 -0.648436 -0.890138 12 1 0 -2.464946 -2.024568 0.018747 13 1 0 -3.146906 -0.615156 0.855424 14 8 0 -0.000163 2.507516 -0.002715 15 1 0 -0.001102 3.091025 0.764719 16 1 0 0.000583 3.088975 -0.771700 17 1 0 0.000097 -2.015370 -0.010980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9519203 2.0643706 1.2402342 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9571869812 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000817 -0.000025 0.000046 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187915168634 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0087 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 -0.000035992 0.000032946 -0.000001613 2 6 0.000003925 -0.000000110 -0.000009521 3 6 0.000031426 0.000029426 -0.000003134 4 1 0.000071923 -0.000002951 -0.000027165 5 1 -0.000065017 -0.000003050 -0.000022574 6 6 0.000046581 -0.000027687 0.000044536 7 1 -0.000029136 -0.000003353 0.000020825 8 1 0.000026068 0.000015286 -0.000009141 9 1 -0.000028602 -0.000004192 -0.000046893 10 6 -0.000052145 -0.000013952 0.000015104 11 1 0.000028225 -0.000009445 -0.000035033 12 1 -0.000020366 0.000010009 -0.000005173 13 1 0.000024009 -0.000002513 0.000025252 14 8 -0.000000351 -0.000056368 0.000069505 15 1 -0.000001136 -0.000000940 -0.000030296 16 1 0.000000408 0.000043201 0.000001657 17 1 0.000000179 -0.000006307 0.000013664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071923 RMS 0.000029140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054245 RMS 0.000019751 Search for a local minimum. Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -9.48D-07 DEPred=-7.46D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.12D-01 DXMaxT set to 9.60D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00025 0.00528 0.01020 0.01350 Eigenvalues --- 0.01581 0.01764 0.02392 0.04326 0.05030 Eigenvalues --- 0.06665 0.06773 0.06807 0.07388 0.07719 Eigenvalues --- 0.07872 0.09653 0.11107 0.15918 0.15997 Eigenvalues --- 0.16000 0.16000 0.16001 0.16369 0.17344 Eigenvalues --- 0.18381 0.18599 0.20818 0.22466 0.22507 Eigenvalues --- 0.31289 0.31731 0.32055 0.32189 0.32483 Eigenvalues --- 0.32740 0.32829 0.33295 0.37585 0.39652 Eigenvalues --- 0.42592 0.47293 0.50905 0.54505 0.54587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.79600269D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17619 -0.17389 -0.04779 -0.24902 0.29451 Iteration 1 RMS(Cart)= 0.00391043 RMS(Int)= 0.00001275 Iteration 2 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62091 -0.00002 -0.00004 0.00003 -0.00001 2.62089 R2 2.10504 0.00001 0.00005 -0.00001 0.00004 2.10507 R3 2.74960 -0.00002 -0.00003 -0.00002 -0.00005 2.74955 R4 2.62092 -0.00002 -0.00004 0.00001 -0.00002 2.62090 R5 2.08657 -0.00001 -0.00003 0.00000 -0.00003 2.08654 R6 2.10504 0.00001 0.00006 -0.00002 0.00004 2.10508 R7 2.74960 -0.00003 -0.00003 -0.00003 -0.00006 2.74954 R8 3.87326 -0.00001 -0.00022 -0.00025 -0.00047 3.87279 R9 3.87294 -0.00001 -0.00021 -0.00023 -0.00045 3.87250 R10 2.10630 0.00003 0.00019 -0.00004 0.00015 2.10646 R11 2.09060 0.00002 0.00008 0.00003 0.00011 2.09072 R12 2.10557 0.00005 -0.00009 0.00008 -0.00001 2.10556 R13 2.10651 0.00005 -0.00007 0.00005 -0.00002 2.10649 R14 2.09065 0.00001 0.00005 0.00002 0.00007 2.09072 R15 2.10536 0.00003 0.00018 -0.00001 0.00018 2.10554 R16 1.82184 -0.00002 -0.00003 -0.00004 -0.00007 1.82177 R17 1.82183 -0.00003 -0.00002 -0.00004 -0.00006 1.82177 A1 2.09339 -0.00002 -0.00004 -0.00011 -0.00015 2.09323 A2 2.15340 -0.00001 -0.00011 0.00001 -0.00010 2.15330 A3 2.03640 0.00003 0.00015 0.00010 0.00025 2.03665 A4 2.13374 -0.00001 -0.00005 -0.00006 -0.00012 2.13362 A5 2.07472 0.00001 0.00002 0.00004 0.00006 2.07478 A6 2.07473 0.00001 0.00003 0.00003 0.00006 2.07478 A7 2.09332 -0.00001 -0.00002 -0.00009 -0.00012 2.09321 A8 2.15339 -0.00002 -0.00011 0.00002 -0.00009 2.15331 A9 2.03647 0.00003 0.00013 0.00007 0.00020 2.03667 A10 2.47574 0.00004 0.00014 0.00022 0.00034 2.47608 A11 2.47594 0.00004 0.00010 0.00020 0.00029 2.47624 A12 1.95990 0.00003 0.00004 -0.00012 -0.00008 1.95982 A13 2.02137 -0.00004 -0.00040 -0.00002 -0.00042 2.02096 A14 1.96194 0.00001 0.00031 0.00017 0.00048 1.96242 A15 1.85046 0.00001 -0.00038 -0.00007 -0.00045 1.85002 A16 1.80022 -0.00001 0.00028 -0.00003 0.00025 1.80048 A17 1.85228 0.00001 0.00018 0.00007 0.00026 1.85254 A18 1.95919 0.00001 0.00032 0.00015 0.00046 1.95965 A19 2.02125 -0.00003 -0.00028 0.00001 -0.00027 2.02098 A20 1.96277 0.00002 -0.00008 -0.00013 -0.00021 1.96256 A21 1.84971 0.00001 0.00025 0.00010 0.00035 1.85006 A22 1.80033 -0.00001 0.00019 -0.00006 0.00012 1.80045 A23 1.85295 0.00001 -0.00036 -0.00007 -0.00043 1.85252 A24 1.29377 -0.00004 -0.00003 -0.00010 -0.00014 1.29363 A25 2.06757 0.00003 0.00025 0.00019 0.00044 2.06801 A26 2.08023 -0.00002 -0.00031 -0.00019 -0.00049 2.07973 A27 2.06690 0.00003 0.00030 0.00021 0.00051 2.06741 A28 2.08076 -0.00002 -0.00032 -0.00020 -0.00051 2.08025 A29 1.84409 0.00000 0.00007 0.00005 0.00012 1.84421 D1 0.00095 0.00000 0.00025 0.00007 0.00032 0.00126 D2 -3.14099 0.00000 0.00024 0.00011 0.00035 -3.14065 D3 -3.14129 0.00001 0.00034 -0.00013 0.00021 -3.14107 D4 -0.00004 0.00001 0.00033 -0.00008 0.00025 0.00020 D5 -0.02702 0.00001 0.00169 0.00159 0.00328 -0.02374 D6 3.11517 0.00001 0.00161 0.00177 0.00337 3.11854 D7 -2.11497 0.00000 0.00836 0.00078 0.00914 -2.10583 D8 0.01414 0.00001 0.00757 0.00057 0.00814 0.02228 D9 2.14742 -0.00001 0.00777 0.00079 0.00856 2.15598 D10 1.02600 0.00000 0.00845 0.00059 0.00904 1.03504 D11 -3.12807 0.00001 0.00766 0.00038 0.00804 -3.12003 D12 -0.99479 -0.00001 0.00786 0.00060 0.00846 -0.98633 D13 0.00103 -0.00001 -0.00045 -0.00026 -0.00071 0.00031 D14 3.14133 -0.00001 -0.00043 -0.00003 -0.00045 3.14088 D15 -3.14022 -0.00001 -0.00044 -0.00031 -0.00075 -3.14096 D16 0.00009 -0.00001 -0.00041 -0.00007 -0.00049 -0.00040 D17 0.02236 -0.00001 -0.00122 -0.00112 -0.00234 0.02002 D18 -3.11803 -0.00001 -0.00124 -0.00134 -0.00258 -3.12061 D19 -2.09781 0.00000 -0.00719 -0.00117 -0.00836 -2.10617 D20 0.02960 -0.00001 -0.00681 -0.00090 -0.00771 0.02189 D21 2.16438 -0.00001 -0.00758 -0.00110 -0.00868 2.15570 D22 1.04254 0.00000 -0.00717 -0.00094 -0.00811 1.03443 D23 -3.11324 -0.00001 -0.00679 -0.00068 -0.00746 -3.12070 D24 -0.97846 -0.00001 -0.00756 -0.00087 -0.00843 -0.98689 D25 0.03232 -0.00002 -0.00217 -0.00193 -0.00411 0.02821 D26 2.02422 0.00000 -0.00186 -0.00175 -0.00362 2.02060 D27 -1.97465 0.00002 -0.00182 -0.00166 -0.00348 -1.97813 D28 -0.02960 0.00001 0.00190 0.00166 0.00356 -0.02604 D29 -2.02230 0.00000 0.00164 0.00151 0.00316 -2.01915 D30 1.97673 -0.00002 0.00155 0.00141 0.00295 1.97968 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010385 0.001800 NO RMS Displacement 0.003911 0.001200 NO Predicted change in Energy=-9.762133D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949856 -1.154087 0.020833 2 6 0 -0.735439 -0.485455 0.061607 3 6 0 0.479027 -1.154854 0.038768 4 1 0 -1.970379 -2.266647 -0.030992 5 1 0 0.499589 -2.267361 -0.014274 6 6 0 -3.237514 -0.476979 0.042864 7 1 0 -3.863277 -0.786771 0.911760 8 1 0 -3.199728 0.628325 0.072980 9 1 0 -3.872155 -0.741471 -0.833920 10 6 0 1.766648 -0.478559 0.079580 11 1 0 2.391911 -0.705820 -0.814830 12 1 0 1.728837 0.624722 0.152900 13 1 0 2.401810 -0.823763 0.927432 14 8 0 -0.735033 -3.899041 -0.126972 15 1 0 -0.739740 -4.523090 0.607813 16 1 0 -0.730112 -4.438042 -0.926240 17 1 0 -0.735478 0.617463 0.113736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386917 0.000000 3 C 2.428950 1.386919 0.000000 4 H 1.113956 2.169400 2.690825 0.000000 5 H 2.690799 2.169388 1.113960 2.470025 0.000000 6 C 1.454999 2.502159 3.777857 2.194083 4.144234 7 H 2.142393 3.255291 4.444458 2.581062 4.699393 8 H 2.177588 2.704321 4.088292 3.146899 4.698676 9 H 2.143848 3.272078 4.457045 2.566633 4.702372 10 C 3.777855 2.502161 1.454994 4.144255 2.194096 11 H 4.444122 3.255307 2.142286 4.698953 2.580733 12 H 4.088323 2.704346 2.177600 4.698727 3.146925 13 H 4.457358 3.272070 2.143931 4.702822 2.566950 14 O 3.005397 3.418791 3.005324 2.049390 2.049237 15 H 3.627548 4.074415 3.626874 2.648410 2.647875 16 H 3.628924 4.074164 3.629405 2.656066 2.656257 17 H 2.149822 1.104149 2.149825 3.140703 3.140698 6 7 8 9 10 6 C 0.000000 7 H 1.114689 0.000000 8 H 1.106359 1.773794 0.000000 9 H 1.114215 1.746290 1.775096 0.000000 10 C 5.004296 5.699436 5.088233 5.718364 0.000000 11 H 5.698985 6.489611 5.816750 6.264196 1.114707 12 H 5.088270 5.817209 4.929214 5.849052 1.106361 13 H 5.718802 6.265216 5.849434 6.517037 1.114205 14 O 4.242848 4.533332 5.158657 4.506834 4.242731 15 H 4.788429 4.879441 5.733643 5.117739 4.787404 16 H 4.787092 5.150412 5.724117 4.852380 4.787796 17 H 2.731850 3.520205 2.464611 3.547322 2.731861 11 12 13 14 15 11 H 0.000000 12 H 1.773840 0.000000 13 H 1.746278 1.775078 0.000000 14 O 4.521901 5.158819 4.517620 0.000000 15 H 5.138356 5.727197 4.863796 0.964038 0.000000 16 H 4.867127 5.730842 5.129137 0.964042 1.536439 17 H 3.520494 2.464637 3.547085 4.522913 5.164243 16 17 16 H 0.000000 17 H 5.161367 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214514 -0.241422 0.003774 2 6 0 0.000088 -0.911265 -0.000710 3 6 0 -1.214436 -0.241600 0.004434 4 1 0 1.234988 0.872308 0.012994 5 1 0 -1.235037 0.872144 0.012143 6 6 0 2.502235 -0.918741 -0.002077 7 1 0 3.121690 -0.656922 0.886887 8 1 0 2.464650 -2.024037 -0.032700 9 1 0 3.142994 -0.606721 -0.858552 10 6 0 -2.502061 -0.919095 -0.000953 11 1 0 -3.121036 -0.643270 -0.886030 12 1 0 -2.464360 -2.024735 0.012212 13 1 0 -3.143364 -0.620748 0.859960 14 8 0 -0.000255 2.507526 -0.002396 15 1 0 -0.001005 3.090472 0.765420 16 1 0 0.000304 3.089416 -0.771018 17 1 0 0.000169 -2.015382 -0.008954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9519076 2.0645447 1.2402972 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9589480749 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000188 -0.000001 -0.000013 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187914907201 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0087 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 -0.000040817 0.000000090 0.000010279 2 6 0.000000346 0.000003017 -0.000001774 3 6 0.000035557 0.000000687 0.000009145 4 1 0.000049266 0.000005724 -0.000022825 5 1 -0.000045817 0.000006808 -0.000026382 6 6 0.000033321 0.000025790 -0.000002487 7 1 -0.000011234 -0.000017694 0.000003532 8 1 -0.000000193 0.000002601 0.000002241 9 1 -0.000013832 -0.000008514 -0.000005415 10 6 -0.000029459 0.000023151 -0.000008789 11 1 0.000013797 -0.000011497 -0.000001152 12 1 -0.000000613 0.000000681 -0.000000663 13 1 0.000010438 -0.000011483 0.000007593 14 8 -0.000000346 -0.000039506 0.000068643 15 1 -0.000000959 -0.000011382 -0.000027066 16 1 0.000000309 0.000032814 -0.000003263 17 1 0.000000238 -0.000001286 -0.000001620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068643 RMS 0.000020687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038260 RMS 0.000011781 Search for a local minimum. Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -2.61D-07 DEPred=-9.76D-08 R= 2.68D+00 Trust test= 2.68D+00 RLast= 3.08D-02 DXMaxT set to 9.60D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00022 0.00501 0.00968 0.01305 Eigenvalues --- 0.01579 0.01767 0.02354 0.04221 0.05026 Eigenvalues --- 0.05445 0.06665 0.06782 0.07066 0.07396 Eigenvalues --- 0.07726 0.08756 0.11027 0.15739 0.15987 Eigenvalues --- 0.16000 0.16000 0.16002 0.16312 0.17083 Eigenvalues --- 0.17587 0.18383 0.19775 0.22470 0.22959 Eigenvalues --- 0.31288 0.31712 0.31995 0.32188 0.32477 Eigenvalues --- 0.32686 0.32806 0.33250 0.37588 0.38876 Eigenvalues --- 0.41077 0.47292 0.51244 0.54197 0.54580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.42193579D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.72931 -0.51989 -0.27289 0.08772 -0.02426 Iteration 1 RMS(Cart)= 0.00104575 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62089 0.00000 -0.00001 0.00001 0.00000 2.62090 R2 2.10507 0.00000 0.00006 -0.00001 0.00006 2.10513 R3 2.74955 -0.00001 -0.00007 0.00000 -0.00007 2.74948 R4 2.62090 0.00000 0.00000 0.00001 0.00000 2.62090 R5 2.08654 0.00000 -0.00001 -0.00001 -0.00002 2.08652 R6 2.10508 0.00000 0.00007 -0.00001 0.00006 2.10514 R7 2.74954 0.00000 -0.00008 0.00001 -0.00007 2.74947 R8 3.87279 -0.00001 -0.00035 -0.00019 -0.00054 3.87224 R9 3.87250 -0.00001 -0.00036 -0.00015 -0.00051 3.87198 R10 2.10646 0.00001 0.00014 0.00000 0.00014 2.10660 R11 2.09072 0.00000 0.00004 0.00001 0.00005 2.09076 R12 2.10556 0.00001 0.00020 -0.00002 0.00018 2.10574 R13 2.10649 0.00001 0.00017 -0.00003 0.00014 2.10663 R14 2.09072 0.00000 0.00002 0.00000 0.00002 2.09074 R15 2.10554 0.00002 0.00015 0.00002 0.00016 2.10571 R16 1.82177 -0.00001 -0.00006 -0.00003 -0.00010 1.82167 R17 1.82177 -0.00002 -0.00006 -0.00003 -0.00009 1.82169 A1 2.09323 -0.00002 -0.00014 -0.00011 -0.00024 2.09299 A2 2.15330 0.00001 -0.00002 0.00005 0.00003 2.15334 A3 2.03665 0.00001 0.00016 0.00005 0.00021 2.03686 A4 2.13362 -0.00001 -0.00011 -0.00008 -0.00019 2.13343 A5 2.07478 0.00001 0.00006 0.00004 0.00010 2.07488 A6 2.07478 0.00001 0.00005 0.00004 0.00009 2.07488 A7 2.09321 -0.00001 -0.00011 -0.00010 -0.00020 2.09300 A8 2.15331 0.00001 -0.00004 0.00006 0.00002 2.15333 A9 2.03667 0.00001 0.00015 0.00004 0.00019 2.03685 A10 2.47608 0.00004 0.00029 0.00026 0.00056 2.47664 A11 2.47624 0.00004 0.00025 0.00024 0.00050 2.47673 A12 1.95982 -0.00001 0.00010 -0.00010 0.00001 1.95982 A13 2.02096 0.00001 -0.00019 0.00009 -0.00010 2.02086 A14 1.96242 0.00000 -0.00002 0.00007 0.00005 1.96247 A15 1.85002 0.00001 0.00017 -0.00003 0.00014 1.85016 A16 1.80048 -0.00001 -0.00016 -0.00007 -0.00023 1.80024 A17 1.85254 0.00000 0.00011 0.00002 0.00013 1.85267 A18 1.95965 0.00000 0.00000 0.00009 0.00009 1.95974 A19 2.02098 0.00000 -0.00013 0.00006 -0.00006 2.02092 A20 1.96256 -0.00001 0.00004 -0.00009 -0.00005 1.96251 A21 1.85006 0.00000 0.00016 0.00005 0.00021 1.85027 A22 1.80045 -0.00001 -0.00017 -0.00007 -0.00024 1.80021 A23 1.85252 0.00000 0.00009 -0.00005 0.00004 1.85256 A24 1.29363 -0.00003 -0.00015 -0.00016 -0.00030 1.29332 A25 2.06801 0.00003 0.00022 0.00030 0.00051 2.06852 A26 2.07973 -0.00002 -0.00025 -0.00026 -0.00052 2.07922 A27 2.06741 0.00003 0.00025 0.00033 0.00058 2.06799 A28 2.08025 -0.00002 -0.00027 -0.00028 -0.00055 2.07970 A29 1.84421 0.00000 0.00013 0.00003 0.00016 1.84437 D1 0.00126 0.00000 0.00028 -0.00022 0.00006 0.00132 D2 -3.14065 0.00000 0.00033 -0.00023 0.00011 -3.14054 D3 -3.14107 0.00000 0.00036 -0.00023 0.00013 -3.14095 D4 0.00020 0.00000 0.00041 -0.00024 0.00017 0.00038 D5 -0.02374 0.00001 0.00214 0.00199 0.00412 -0.01962 D6 3.11854 0.00001 0.00207 0.00199 0.00406 3.12261 D7 -2.10583 -0.00001 0.00068 0.00034 0.00102 -2.10481 D8 0.02228 0.00000 0.00084 0.00030 0.00114 0.02342 D9 2.15598 0.00000 0.00083 0.00045 0.00128 2.15726 D10 1.03504 -0.00001 0.00075 0.00033 0.00108 1.03612 D11 -3.12003 0.00000 0.00091 0.00029 0.00120 -3.11883 D12 -0.98633 0.00001 0.00090 0.00044 0.00134 -0.98499 D13 0.00031 0.00000 -0.00068 0.00008 -0.00059 -0.00028 D14 3.14088 0.00000 -0.00061 0.00010 -0.00050 3.14037 D15 -3.14096 0.00000 -0.00073 0.00008 -0.00064 3.14158 D16 -0.00040 0.00000 -0.00066 0.00011 -0.00055 -0.00095 D17 0.02002 -0.00001 -0.00121 -0.00165 -0.00286 0.01715 D18 -3.12061 -0.00001 -0.00128 -0.00167 -0.00295 -3.12356 D19 -2.10617 -0.00001 -0.00134 -0.00101 -0.00235 -2.10852 D20 0.02189 0.00000 -0.00122 -0.00083 -0.00205 0.01984 D21 2.15570 0.00000 -0.00116 -0.00092 -0.00208 2.15362 D22 1.03443 -0.00001 -0.00128 -0.00099 -0.00227 1.03216 D23 -3.12070 0.00000 -0.00116 -0.00080 -0.00196 -3.12266 D24 -0.98689 0.00000 -0.00110 -0.00090 -0.00199 -0.98888 D25 0.02821 -0.00001 -0.00266 -0.00228 -0.00495 0.02327 D26 2.02060 0.00000 -0.00246 -0.00200 -0.00446 2.01614 D27 -1.97813 0.00002 -0.00229 -0.00190 -0.00419 -1.98232 D28 -0.02604 0.00001 0.00212 0.00209 0.00421 -0.02183 D29 -2.01915 0.00000 0.00197 0.00184 0.00381 -2.01534 D30 1.97968 -0.00002 0.00178 0.00172 0.00350 1.98318 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004619 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-1.083814D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949792 -1.153936 0.020064 2 6 0 -0.735444 -0.485242 0.061937 3 6 0 0.478966 -1.154713 0.038101 4 1 0 -1.969928 -2.266455 -0.033436 5 1 0 0.499201 -2.267203 -0.016105 6 6 0 -3.237508 -0.477048 0.042934 7 1 0 -3.862955 -0.787423 0.911945 8 1 0 -3.199765 0.628268 0.073522 9 1 0 -3.872627 -0.741350 -0.833681 10 6 0 1.766630 -0.478608 0.079401 11 1 0 2.392764 -0.706792 -0.814259 12 1 0 1.728867 0.624738 0.151926 13 1 0 2.401103 -0.823357 0.928068 14 8 0 -0.735030 -3.898990 -0.126558 15 1 0 -0.739985 -4.522348 0.608746 16 1 0 -0.729896 -4.438551 -0.925389 17 1 0 -0.735489 0.617581 0.115830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386920 0.000000 3 C 2.428825 1.386922 0.000000 4 H 1.113987 2.169278 2.690384 0.000000 5 H 2.690398 2.169291 1.113993 2.469190 0.000000 6 C 1.454961 2.502150 3.777755 2.194212 4.143807 7 H 2.142422 3.255019 4.444185 2.581633 4.698875 8 H 2.177507 2.704240 4.088195 3.146960 4.698312 9 H 2.143922 3.272559 4.457267 2.566437 4.702078 10 C 3.777748 2.502143 1.454958 4.143790 2.194212 11 H 4.444528 3.256147 2.142376 4.698438 2.580216 12 H 4.088227 2.704252 2.177534 4.698344 3.147004 13 H 4.456910 3.271457 2.143933 4.702439 2.567758 14 O 3.005407 3.418949 3.005321 2.049101 2.048965 15 H 3.627173 4.073972 3.626629 2.648436 2.647962 16 H 3.629150 4.074740 3.629498 2.655421 2.655604 17 H 2.149878 1.104138 2.149876 3.140666 3.140675 6 7 8 9 10 6 C 0.000000 7 H 1.114763 0.000000 8 H 1.106383 1.773965 0.000000 9 H 1.114309 1.746261 1.775279 0.000000 10 C 5.004271 5.699186 5.088250 5.718738 0.000000 11 H 5.699783 6.490015 5.817811 6.265516 1.114783 12 H 5.088290 5.817241 4.929257 5.849303 1.106371 13 H 5.718158 6.264182 5.848691 6.516914 1.114291 14 O 4.242736 4.532576 5.158586 4.507241 4.242610 15 H 4.787715 4.877964 5.732872 5.117615 4.786978 16 H 4.787408 5.150009 5.724573 4.853294 4.787839 17 H 2.731964 3.519784 2.464662 3.548225 2.731951 11 12 13 14 15 11 H 0.000000 12 H 1.774048 0.000000 13 H 1.746242 1.775184 0.000000 14 O 4.521743 5.158726 4.517420 0.000000 15 H 5.137853 5.726815 4.863223 0.963987 0.000000 16 H 4.867174 5.730883 5.129141 0.963994 1.536456 17 H 3.522073 2.464631 3.546018 4.523070 5.163512 16 17 16 H 0.000000 17 H 5.162232 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214454 -0.241485 0.003039 2 6 0 0.000090 -0.911452 -0.000278 3 6 0 -1.214371 -0.241662 0.003879 4 1 0 1.234552 0.872295 0.010522 5 1 0 -1.234638 0.872127 0.010370 6 6 0 2.502230 -0.918628 -0.001969 7 1 0 3.121394 -0.656187 0.887107 8 1 0 2.464684 -2.023964 -0.032061 9 1 0 3.143437 -0.606851 -0.858317 10 6 0 -2.502042 -0.918998 -0.000935 11 1 0 -3.121921 -0.642338 -0.885213 12 1 0 -2.464380 -2.024658 0.011490 13 1 0 -3.142634 -0.621106 0.860777 14 8 0 -0.000267 2.507496 -0.002048 15 1 0 -0.000749 3.089764 0.766220 16 1 0 0.000051 3.089881 -0.770236 17 1 0 0.000167 -2.015572 -0.006697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9520031 2.0645903 1.2403283 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9598086855 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 -0.000008 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187914731111 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0087 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 -0.000025614 -0.000013068 0.000011847 2 6 0.000000080 0.000006320 0.000004030 3 6 0.000022957 -0.000010590 0.000012826 4 1 0.000022988 0.000016498 -0.000018276 5 1 -0.000022761 0.000019470 -0.000028967 6 6 -0.000017330 0.000008088 -0.000023623 7 1 0.000013537 -0.000000124 -0.000014760 8 1 -0.000013311 -0.000013314 0.000007725 9 1 0.000016060 0.000009480 0.000027112 10 6 0.000022015 0.000001777 -0.000021370 11 1 -0.000013644 0.000004735 0.000028961 12 1 0.000009912 -0.000009674 0.000001628 13 1 -0.000013946 0.000004771 -0.000010308 14 8 -0.000000498 -0.000014703 0.000066719 15 1 -0.000000677 -0.000025193 -0.000020870 16 1 0.000000254 0.000017713 -0.000010982 17 1 -0.000000023 -0.000002186 -0.000011692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066719 RMS 0.000017902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032731 RMS 0.000011927 Search for a local minimum. Step number 15 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -1.76D-07 DEPred=-1.08D-07 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.40D-02 DXMaxT set to 9.60D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00019 0.00485 0.00986 0.01137 Eigenvalues --- 0.01577 0.01766 0.02314 0.03261 0.04425 Eigenvalues --- 0.05032 0.06663 0.06788 0.06989 0.07391 Eigenvalues --- 0.07721 0.08723 0.11166 0.15816 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16411 0.17195 Eigenvalues --- 0.17767 0.18384 0.19470 0.22472 0.23012 Eigenvalues --- 0.31290 0.31734 0.32131 0.32456 0.32538 Eigenvalues --- 0.32718 0.32832 0.33315 0.37588 0.39599 Eigenvalues --- 0.45948 0.47292 0.54064 0.54564 0.55654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.76993279D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.57140 -4.05492 1.09862 0.46916 -0.08426 Iteration 1 RMS(Cart)= 0.00175245 RMS(Int)= 0.00000785 Iteration 2 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62090 0.00001 0.00004 -0.00002 0.00003 2.62093 R2 2.10513 -0.00001 0.00003 0.00001 0.00004 2.10517 R3 2.74948 0.00000 -0.00003 -0.00008 -0.00011 2.74937 R4 2.62090 0.00001 0.00003 -0.00001 0.00002 2.62092 R5 2.08652 0.00000 -0.00003 -0.00001 -0.00004 2.08648 R6 2.10514 -0.00001 0.00002 0.00002 0.00003 2.10517 R7 2.74947 0.00000 -0.00002 -0.00008 -0.00010 2.74937 R8 3.87224 0.00000 -0.00066 0.00011 -0.00055 3.87169 R9 3.87198 0.00000 -0.00057 0.00016 -0.00041 3.87157 R10 2.10660 -0.00002 0.00010 -0.00001 0.00009 2.10669 R11 2.09076 -0.00001 0.00005 -0.00007 -0.00002 2.09074 R12 2.10574 -0.00003 0.00008 -0.00004 0.00004 2.10578 R13 2.10663 -0.00003 0.00004 -0.00005 -0.00001 2.10662 R14 2.09074 -0.00001 0.00002 -0.00004 -0.00003 2.09071 R15 2.10571 -0.00002 0.00014 -0.00002 0.00013 2.10583 R16 1.82167 0.00000 -0.00012 0.00001 -0.00011 1.82156 R17 1.82169 0.00000 -0.00011 0.00001 -0.00010 1.82158 A1 2.09299 -0.00001 -0.00035 -0.00001 -0.00038 2.09261 A2 2.15334 0.00002 0.00012 0.00003 0.00016 2.15349 A3 2.03686 -0.00001 0.00023 -0.00001 0.00022 2.03708 A4 2.13343 -0.00001 -0.00027 -0.00007 -0.00035 2.13308 A5 2.07488 0.00000 0.00014 0.00003 0.00018 2.07506 A6 2.07488 0.00001 0.00013 0.00004 0.00017 2.07505 A7 2.09300 -0.00001 -0.00031 -0.00002 -0.00035 2.09265 A8 2.15333 0.00002 0.00013 0.00002 0.00016 2.15349 A9 2.03685 -0.00001 0.00019 0.00000 0.00020 2.03705 A10 2.47664 0.00002 0.00087 0.00015 0.00099 2.47763 A11 2.47673 0.00003 0.00080 0.00014 0.00091 2.47764 A12 1.95982 -0.00001 -0.00019 0.00003 -0.00017 1.95966 A13 2.02086 0.00002 0.00012 -0.00007 0.00005 2.02091 A14 1.96247 0.00000 0.00017 -0.00003 0.00014 1.96261 A15 1.85016 -0.00001 0.00004 0.00003 0.00007 1.85023 A16 1.80024 0.00000 -0.00029 0.00005 -0.00024 1.80000 A17 1.85267 -0.00001 0.00012 0.00000 0.00013 1.85279 A18 1.95974 0.00000 0.00023 -0.00001 0.00022 1.95996 A19 2.02092 0.00001 0.00008 -0.00004 0.00004 2.02095 A20 1.96251 -0.00001 -0.00022 -0.00002 -0.00023 1.96228 A21 1.85027 0.00000 0.00022 0.00003 0.00025 1.85052 A22 1.80021 0.00000 -0.00029 0.00005 -0.00024 1.79997 A23 1.85256 0.00000 -0.00006 0.00001 -0.00005 1.85251 A24 1.29332 -0.00002 -0.00049 -0.00016 -0.00068 1.29265 A25 2.06852 0.00003 0.00092 0.00033 0.00126 2.06978 A26 2.07922 -0.00002 -0.00086 -0.00026 -0.00112 2.07810 A27 2.06799 0.00003 0.00103 0.00035 0.00138 2.06938 A28 2.07970 -0.00002 -0.00091 -0.00027 -0.00117 2.07852 A29 1.84437 -0.00001 0.00016 -0.00002 0.00015 1.84452 D1 0.00132 0.00000 -0.00046 0.00000 -0.00046 0.00086 D2 -3.14054 -0.00001 -0.00045 0.00004 -0.00041 -3.14094 D3 -3.14095 0.00000 -0.00043 -0.00010 -0.00053 -3.14148 D4 0.00038 0.00000 -0.00042 -0.00006 -0.00048 -0.00010 D5 -0.01962 0.00001 0.00600 0.00089 0.00689 -0.01273 D6 3.12261 0.00001 0.00598 0.00098 0.00696 3.12956 D7 -2.10481 -0.00001 0.00141 -0.00073 0.00068 -2.10414 D8 0.02342 -0.00001 0.00139 -0.00072 0.00068 0.02409 D9 2.15726 0.00000 0.00179 -0.00079 0.00100 2.15827 D10 1.03612 0.00000 0.00143 -0.00082 0.00061 1.03673 D11 -3.11883 -0.00001 0.00142 -0.00081 0.00061 -3.11823 D12 -0.98499 0.00000 0.00182 -0.00088 0.00093 -0.98405 D13 -0.00028 0.00000 -0.00014 0.00002 -0.00011 -0.00039 D14 3.14037 0.00000 -0.00005 0.00021 0.00016 3.14053 D15 3.14158 0.00001 -0.00015 -0.00002 -0.00017 3.14141 D16 -0.00095 0.00000 -0.00007 0.00017 0.00010 -0.00085 D17 0.01715 -0.00001 -0.00460 -0.00094 -0.00554 0.01162 D18 -3.12356 -0.00001 -0.00467 -0.00112 -0.00579 -3.12935 D19 -2.10852 -0.00001 -0.00348 0.00005 -0.00343 -2.11195 D20 0.01984 0.00000 -0.00292 0.00005 -0.00288 0.01696 D21 2.15362 0.00000 -0.00312 0.00001 -0.00311 2.15050 D22 1.03216 -0.00001 -0.00340 0.00023 -0.00317 1.02899 D23 -3.12266 0.00000 -0.00285 0.00023 -0.00262 -3.12528 D24 -0.98888 0.00000 -0.00305 0.00019 -0.00285 -0.99174 D25 0.02327 -0.00001 -0.00695 -0.00112 -0.00808 0.01519 D26 2.01614 0.00001 -0.00607 -0.00082 -0.00690 2.00924 D27 -1.98232 0.00001 -0.00572 -0.00075 -0.00647 -1.98879 D28 -0.02183 0.00001 0.00614 0.00115 0.00729 -0.01454 D29 -2.01534 -0.00001 0.00538 0.00087 0.00626 -2.00908 D30 1.98318 -0.00001 0.00496 0.00079 0.00575 1.98893 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.007359 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-3.967592D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949670 -1.153550 0.018558 2 6 0 -0.735437 -0.484690 0.061618 3 6 0 0.478877 -1.154316 0.036606 4 1 0 -1.969167 -2.265983 -0.037330 5 1 0 0.498543 -2.266741 -0.019444 6 6 0 -3.237574 -0.477211 0.043228 7 1 0 -3.862317 -0.789351 0.912175 8 1 0 -3.200282 0.628058 0.075581 9 1 0 -3.873331 -0.740504 -0.833252 10 6 0 1.766705 -0.478724 0.079268 11 1 0 2.394403 -0.708046 -0.812996 12 1 0 1.729327 0.624672 0.151016 13 1 0 2.399602 -0.823182 0.929317 14 8 0 -0.735058 -3.899021 -0.125536 15 1 0 -0.740286 -4.521443 0.610482 16 1 0 -0.729722 -4.439409 -0.923740 17 1 0 -0.735501 0.618011 0.117493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386935 0.000000 3 C 2.428614 1.386933 0.000000 4 H 1.114006 2.169075 2.689645 0.000000 5 H 2.689681 2.169098 1.114010 2.467774 0.000000 6 C 1.454901 2.502215 3.777634 2.194322 4.143056 7 H 2.142291 3.254787 4.443623 2.581864 4.697626 8 H 2.177478 2.704415 4.088348 3.147041 4.697893 9 H 2.143982 3.273013 4.457534 2.566402 4.701592 10 C 3.777635 2.502212 1.454904 4.143022 2.194308 11 H 4.445326 3.257413 2.142480 4.697825 2.579446 12 H 4.088354 2.704392 2.177501 4.697895 3.147087 13 H 4.455872 3.270466 2.143774 4.701300 2.568665 14 O 3.005604 3.419457 3.005550 2.048809 2.048746 15 H 3.627076 4.073899 3.626739 2.648945 2.648619 16 H 3.629472 4.075631 3.629713 2.654379 2.654594 17 H 2.149982 1.104115 2.149976 3.140592 3.140607 6 7 8 9 10 6 C 0.000000 7 H 1.114811 0.000000 8 H 1.106372 1.774043 0.000000 9 H 1.114328 1.746145 1.775369 0.000000 10 C 5.004409 5.698782 5.088806 5.719374 0.000000 11 H 5.701365 6.490714 5.820244 6.267851 1.114777 12 H 5.088798 5.817672 4.930188 5.849980 1.106357 13 H 5.716869 6.262033 5.847535 6.516377 1.114357 14 O 4.242622 4.530633 5.158704 4.508420 4.242546 15 H 4.786860 4.875100 5.731933 5.118186 4.786520 16 H 4.787834 5.148461 5.725516 4.855137 4.788027 17 H 2.732287 3.519824 2.465158 3.549008 2.732275 11 12 13 14 15 11 H 0.000000 12 H 1.774198 0.000000 13 H 1.746121 1.775190 0.000000 14 O 4.521996 5.158824 4.516590 0.000000 15 H 5.137564 5.726481 4.861860 0.963929 0.000000 16 H 4.867801 5.731225 5.128703 0.963939 1.536451 17 H 3.524278 2.465065 3.544709 4.523564 5.163046 16 17 16 H 0.000000 17 H 5.163496 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214335 -0.241734 0.001673 2 6 0 0.000056 -0.911893 -0.000236 3 6 0 -1.214279 -0.241843 0.002680 4 1 0 1.233848 0.872091 0.006507 5 1 0 -1.233927 0.871985 0.007077 6 6 0 2.502262 -0.918471 -0.001434 7 1 0 3.120789 -0.654081 0.887570 8 1 0 2.465118 -2.023862 -0.029503 9 1 0 3.144064 -0.607926 -0.857810 10 6 0 -2.502147 -0.918699 -0.000510 11 1 0 -3.123647 -0.641160 -0.883367 12 1 0 -2.464900 -2.024365 0.011383 13 1 0 -3.141107 -0.620955 0.862549 14 8 0 -0.000164 2.507564 -0.001417 15 1 0 -0.000309 3.089034 0.767381 16 1 0 -0.000082 3.090565 -0.769069 17 1 0 0.000100 -2.016000 -0.004417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9519556 2.0645576 1.2403031 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9599344383 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000014 0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187914486402 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 1.0087 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 0.000017682 -0.000017288 0.000005013 2 6 -0.000000574 0.000006792 0.000001463 3 6 -0.000013801 -0.000015432 0.000012558 4 1 -0.000012933 0.000016629 -0.000010034 5 1 0.000010465 0.000019397 -0.000027283 6 6 -0.000058541 -0.000012281 -0.000016205 7 1 0.000019718 0.000014405 -0.000018420 8 1 -0.000013395 -0.000011711 0.000006573 9 1 0.000029637 0.000018532 0.000027484 10 6 0.000057975 -0.000016400 -0.000016716 11 1 -0.000024424 0.000013734 0.000028883 12 1 0.000010679 -0.000006794 0.000001210 13 1 -0.000021718 0.000016612 -0.000012673 14 8 -0.000000694 0.000013983 0.000058503 15 1 -0.000000197 -0.000037194 -0.000008915 16 1 0.000000321 0.000000173 -0.000021873 17 1 -0.000000202 -0.000003156 -0.000009570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058541 RMS 0.000020967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042906 RMS 0.000012367 Search for a local minimum. Step number 16 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -2.45D-07 DEPred=-3.97D-08 R= 6.17D+00 Trust test= 6.17D+00 RLast= 2.26D-02 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00017 0.00474 0.00714 0.01014 Eigenvalues --- 0.01580 0.01769 0.02308 0.02694 0.04504 Eigenvalues --- 0.05033 0.06657 0.06792 0.06845 0.07390 Eigenvalues --- 0.07715 0.08895 0.11405 0.15937 0.16000 Eigenvalues --- 0.16000 0.16002 0.16047 0.16448 0.17141 Eigenvalues --- 0.18374 0.18521 0.19003 0.22475 0.22638 Eigenvalues --- 0.31289 0.31736 0.32106 0.32408 0.32508 Eigenvalues --- 0.32745 0.32873 0.33301 0.37587 0.40110 Eigenvalues --- 0.46791 0.47295 0.53616 0.54575 0.58419 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.31867352D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01284 -1.42355 0.33244 0.08108 -0.00282 Iteration 1 RMS(Cart)= 0.00178786 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 0.00001 0.00003 0.00000 0.00003 2.62096 R2 2.10517 -0.00001 0.00001 0.00002 0.00003 2.10519 R3 2.74937 0.00002 -0.00008 0.00007 -0.00001 2.74935 R4 2.62092 0.00001 0.00002 0.00000 0.00003 2.62095 R5 2.08648 0.00000 -0.00003 -0.00001 -0.00005 2.08643 R6 2.10517 -0.00001 0.00001 0.00002 0.00002 2.10520 R7 2.74937 0.00002 -0.00007 0.00006 -0.00001 2.74936 R8 3.87169 0.00001 -0.00030 0.00024 -0.00006 3.87163 R9 3.87157 0.00001 -0.00017 0.00028 0.00010 3.87167 R10 2.10669 -0.00003 0.00002 -0.00002 0.00001 2.10670 R11 2.09074 -0.00001 -0.00005 0.00000 -0.00005 2.09069 R12 2.10578 -0.00004 -0.00003 0.00000 -0.00003 2.10575 R13 2.10662 -0.00004 -0.00007 0.00000 -0.00007 2.10656 R14 2.09071 -0.00001 -0.00004 0.00001 -0.00003 2.09068 R15 2.10583 -0.00003 0.00005 -0.00001 0.00004 2.10587 R16 1.82156 0.00002 -0.00007 0.00002 -0.00005 1.82152 R17 1.82158 0.00002 -0.00006 0.00002 -0.00004 1.82154 A1 2.09261 0.00000 -0.00027 0.00000 -0.00028 2.09233 A2 2.15349 0.00001 0.00015 0.00001 0.00017 2.15366 A3 2.03708 -0.00001 0.00012 -0.00001 0.00011 2.03719 A4 2.13308 0.00000 -0.00027 -0.00001 -0.00028 2.13280 A5 2.07506 0.00000 0.00013 0.00000 0.00014 2.07520 A6 2.07505 0.00000 0.00013 0.00001 0.00014 2.07519 A7 2.09265 0.00000 -0.00027 -0.00001 -0.00028 2.09237 A8 2.15349 0.00001 0.00016 0.00001 0.00017 2.15365 A9 2.03705 -0.00001 0.00011 0.00001 0.00011 2.03716 A10 2.47763 0.00000 0.00075 0.00009 0.00083 2.47846 A11 2.47764 0.00000 0.00070 0.00008 0.00077 2.47841 A12 1.95966 0.00000 -0.00016 0.00013 -0.00003 1.95963 A13 2.02091 0.00002 0.00013 -0.00003 0.00009 2.02100 A14 1.96261 0.00000 0.00008 -0.00010 -0.00002 1.96259 A15 1.85023 -0.00001 0.00006 0.00004 0.00009 1.85032 A16 1.80000 0.00001 -0.00018 0.00004 -0.00014 1.79986 A17 1.85279 -0.00001 0.00005 -0.00008 -0.00003 1.85277 A18 1.95996 0.00000 0.00015 -0.00003 0.00012 1.96008 A19 2.02095 0.00001 0.00009 -0.00003 0.00006 2.02101 A20 1.96228 -0.00001 -0.00020 0.00006 -0.00014 1.96214 A21 1.85052 -0.00001 0.00014 -0.00004 0.00010 1.85062 A22 1.79997 0.00001 -0.00016 0.00005 -0.00011 1.79986 A23 1.85251 -0.00001 -0.00003 -0.00001 -0.00004 1.85247 A24 1.29265 0.00000 -0.00055 -0.00012 -0.00068 1.29197 A25 2.06978 0.00002 0.00103 0.00035 0.00138 2.07116 A26 2.07810 -0.00002 -0.00087 -0.00027 -0.00114 2.07696 A27 2.06938 0.00002 0.00112 0.00035 0.00147 2.07085 A28 2.07852 -0.00001 -0.00092 -0.00027 -0.00119 2.07733 A29 1.84452 -0.00001 0.00007 -0.00004 0.00004 1.84456 D1 0.00086 0.00000 -0.00052 0.00006 -0.00046 0.00040 D2 -3.14094 0.00000 -0.00048 0.00005 -0.00043 -3.14137 D3 -3.14148 0.00000 -0.00061 0.00018 -0.00042 3.14128 D4 -0.00010 0.00000 -0.00057 0.00018 -0.00039 -0.00049 D5 -0.01273 0.00001 0.00505 0.00081 0.00586 -0.00687 D6 3.12956 0.00000 0.00513 0.00069 0.00582 3.13539 D7 -2.10414 0.00000 -0.00055 -0.00134 -0.00189 -2.10603 D8 0.02409 -0.00001 -0.00051 -0.00121 -0.00171 0.02238 D9 2.15827 -0.00001 -0.00027 -0.00142 -0.00169 2.15658 D10 1.03673 0.00000 -0.00064 -0.00122 -0.00186 1.03487 D11 -3.11823 0.00000 -0.00059 -0.00109 -0.00168 -3.11991 D12 -0.98405 0.00000 -0.00036 -0.00130 -0.00165 -0.98571 D13 -0.00039 0.00000 0.00019 0.00006 0.00025 -0.00015 D14 3.14053 0.00000 0.00040 -0.00011 0.00029 3.14082 D15 3.14141 0.00001 0.00015 0.00006 0.00021 -3.14156 D16 -0.00085 0.00000 0.00036 -0.00011 0.00025 -0.00059 D17 0.01162 -0.00001 -0.00427 -0.00109 -0.00535 0.00626 D18 -3.12935 -0.00001 -0.00447 -0.00092 -0.00539 -3.13474 D19 -2.11195 0.00000 -0.00177 0.00061 -0.00116 -2.11311 D20 0.01696 0.00000 -0.00139 0.00051 -0.00089 0.01607 D21 2.15050 -0.00001 -0.00153 0.00053 -0.00101 2.14950 D22 1.02899 0.00000 -0.00156 0.00044 -0.00112 1.02787 D23 -3.12528 0.00000 -0.00119 0.00034 -0.00085 -3.12613 D24 -0.99174 -0.00001 -0.00133 0.00036 -0.00097 -0.99271 D25 0.01519 -0.00001 -0.00585 -0.00110 -0.00696 0.00824 D26 2.00924 0.00001 -0.00491 -0.00078 -0.00569 2.00355 D27 -1.98879 0.00001 -0.00459 -0.00075 -0.00533 -1.99412 D28 -0.01454 0.00001 0.00540 0.00127 0.00666 -0.00788 D29 -2.00908 -0.00001 0.00455 0.00095 0.00551 -2.00357 D30 1.98893 -0.00001 0.00418 0.00092 0.00510 1.99403 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006777 0.001800 NO RMS Displacement 0.001789 0.001200 NO Predicted change in Energy=-8.478637D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949564 -1.153177 0.017401 2 6 0 -0.735419 -0.484171 0.061184 3 6 0 0.478822 -1.153926 0.035315 4 1 0 -1.968575 -2.265544 -0.040224 5 1 0 0.498036 -2.266292 -0.022276 6 6 0 -3.237680 -0.477312 0.043421 7 1 0 -3.862859 -0.792448 0.910977 8 1 0 -3.200850 0.627842 0.079167 9 1 0 -3.872861 -0.738150 -0.834192 10 6 0 1.766842 -0.478780 0.079023 11 1 0 2.395079 -0.707877 -0.812875 12 1 0 1.729850 0.624566 0.151449 13 1 0 2.399072 -0.823994 0.929286 14 8 0 -0.735109 -3.899263 -0.123966 15 1 0 -0.740442 -4.520960 0.612631 16 1 0 -0.729734 -4.440380 -0.921652 17 1 0 -0.735498 0.618436 0.118375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386951 0.000000 3 C 2.428452 1.386948 0.000000 4 H 1.114021 2.168927 2.689081 0.000000 5 H 2.689116 2.168948 1.114022 2.466677 0.000000 6 C 1.454894 2.502334 3.777601 2.194402 4.142505 7 H 2.142266 3.255467 4.443833 2.581300 4.696870 8 H 2.177513 2.704671 4.088595 3.147132 4.697666 9 H 2.143952 3.272574 4.457136 2.567026 4.700975 10 C 3.777603 2.502331 1.454898 4.142473 2.194386 11 H 4.445624 3.257920 2.142528 4.697317 2.579239 12 H 4.088572 2.704625 2.177519 4.697640 3.147159 13 H 4.455394 3.270186 2.143688 4.700464 2.568975 14 O 3.005973 3.420108 3.005974 2.048778 2.048800 15 H 3.627429 4.074284 3.627233 2.649799 2.649616 16 H 3.629808 4.076467 3.630038 2.653592 2.653856 17 H 2.150061 1.104089 2.150056 3.140537 3.140549 6 7 8 9 10 6 C 0.000000 7 H 1.114815 0.000000 8 H 1.106345 1.774088 0.000000 9 H 1.114314 1.746042 1.775319 0.000000 10 C 5.004650 5.699480 5.089457 5.719046 0.000000 11 H 5.702138 6.491580 5.821881 6.268049 1.114742 12 H 5.089417 5.819210 4.931230 5.849688 1.106339 13 H 5.716461 6.262038 5.847192 6.515702 1.114376 14 O 4.242715 4.528381 5.159053 4.510271 4.242720 15 H 4.786574 4.872402 5.731349 5.120059 4.786484 16 H 4.788222 5.146106 5.726685 4.857304 4.788373 17 H 2.732617 3.521249 2.465681 3.548345 2.732607 11 12 13 14 15 11 H 0.000000 12 H 1.774220 0.000000 13 H 1.746031 1.775166 0.000000 14 O 4.523010 5.159158 4.515497 0.000000 15 H 5.138401 5.726384 4.860492 0.963905 0.000000 16 H 4.869072 5.731908 5.127733 0.963918 1.536435 17 H 3.525173 2.465578 3.544533 4.524195 5.163110 16 17 16 H 0.000000 17 H 5.164621 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214227 -0.242029 0.000593 2 6 0 -0.000003 -0.912311 -0.000221 3 6 0 -1.214225 -0.242025 0.001643 4 1 0 1.233323 0.871825 0.003199 5 1 0 -1.233354 0.871831 0.004017 6 6 0 2.502323 -0.918432 -0.000936 7 1 0 3.121373 -0.650618 0.886683 8 1 0 2.465558 -2.023902 -0.025123 9 1 0 3.143509 -0.610684 -0.858763 10 6 0 -2.502326 -0.918427 -0.000090 11 1 0 -3.124418 -0.641486 -0.882674 12 1 0 -2.465525 -2.024077 0.012960 13 1 0 -3.140544 -0.619530 0.863145 14 8 0 0.000006 2.507796 -0.000852 15 1 0 0.000047 3.088847 0.768233 16 1 0 0.000018 3.091161 -0.768200 17 1 0 -0.000009 -2.016398 -0.002600 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9515573 2.0644464 1.2401892 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9575795191 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000015 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187914330385 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0087 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 0.000032951 -0.000009396 -0.000006598 2 6 -0.000001290 0.000001071 -0.000000308 3 6 -0.000027497 -0.000009714 -0.000000809 4 1 -0.000037697 0.000016053 -0.000000899 5 1 0.000034657 0.000017977 -0.000017613 6 6 -0.000052907 -0.000034892 0.000008081 7 1 0.000020205 0.000020467 -0.000017470 8 1 -0.000005920 -0.000002502 0.000002750 9 1 0.000027410 0.000017709 0.000010360 10 6 0.000049177 -0.000032615 -0.000001105 11 1 -0.000022667 0.000013638 0.000014867 12 1 0.000005326 -0.000000198 -0.000000254 13 1 -0.000021442 0.000020198 -0.000009114 14 8 -0.000000685 0.000028376 0.000045548 15 1 0.000000156 -0.000037710 -0.000000212 16 1 0.000000426 -0.000007796 -0.000025232 17 1 -0.000000202 -0.000000666 -0.000001990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052907 RMS 0.000020962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030712 RMS 0.000011159 Search for a local minimum. Step number 17 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.56D-07 DEPred=-8.48D-08 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.92D-02 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00018 0.00433 0.00542 0.00964 Eigenvalues --- 0.01586 0.01768 0.02294 0.02622 0.04621 Eigenvalues --- 0.05033 0.06621 0.06651 0.06798 0.07389 Eigenvalues --- 0.07708 0.08921 0.11378 0.15964 0.15999 Eigenvalues --- 0.16000 0.16001 0.16098 0.16347 0.17009 Eigenvalues --- 0.18343 0.18420 0.20268 0.22471 0.22730 Eigenvalues --- 0.31288 0.31731 0.32009 0.32244 0.32488 Eigenvalues --- 0.32772 0.32905 0.33291 0.37587 0.39823 Eigenvalues --- 0.43059 0.47292 0.52169 0.54576 0.55227 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.97273560D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32788 -1.93094 0.33194 0.40993 -0.13880 Iteration 1 RMS(Cart)= 0.00154829 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62096 0.00000 0.00002 -0.00002 0.00000 2.62096 R2 2.10519 -0.00001 0.00000 -0.00002 -0.00002 2.10518 R3 2.74935 0.00001 0.00006 -0.00007 -0.00001 2.74934 R4 2.62095 0.00000 0.00002 -0.00001 0.00000 2.62095 R5 2.08643 0.00000 -0.00004 0.00001 -0.00003 2.08640 R6 2.10520 -0.00001 0.00000 -0.00002 -0.00002 2.10517 R7 2.74936 0.00001 0.00006 -0.00006 -0.00001 2.74935 R8 3.87163 0.00002 0.00034 0.00031 0.00065 3.87228 R9 3.87167 0.00002 0.00046 0.00031 0.00077 3.87245 R10 2.10670 -0.00003 -0.00006 -0.00004 -0.00011 2.10659 R11 2.09069 0.00000 -0.00005 0.00002 -0.00003 2.09066 R12 2.10575 -0.00003 -0.00011 0.00005 -0.00006 2.10568 R13 2.10656 -0.00003 -0.00012 0.00002 -0.00010 2.10646 R14 2.09068 0.00000 -0.00003 0.00001 -0.00001 2.09067 R15 2.10587 -0.00003 -0.00005 -0.00002 -0.00006 2.10580 R16 1.82152 0.00002 0.00002 0.00002 0.00004 1.82156 R17 1.82154 0.00003 0.00003 0.00001 0.00004 1.82158 A1 2.09233 0.00001 -0.00010 0.00003 -0.00007 2.09227 A2 2.15366 0.00000 0.00011 -0.00003 0.00007 2.15373 A3 2.03719 -0.00001 -0.00001 0.00000 -0.00001 2.03719 A4 2.13280 0.00001 -0.00013 0.00000 -0.00012 2.13267 A5 2.07520 0.00000 0.00006 0.00000 0.00006 2.07526 A6 2.07519 0.00000 0.00007 0.00000 0.00006 2.07526 A7 2.09237 0.00001 -0.00012 0.00003 -0.00009 2.09228 A8 2.15365 0.00000 0.00011 -0.00003 0.00008 2.15373 A9 2.03716 -0.00001 0.00001 0.00000 0.00001 2.03717 A10 2.47846 -0.00002 0.00040 0.00002 0.00042 2.47888 A11 2.47841 -0.00002 0.00038 0.00002 0.00040 2.47881 A12 1.95963 0.00001 0.00005 0.00007 0.00012 1.95974 A13 2.02100 0.00000 0.00006 -0.00002 0.00004 2.02104 A14 1.96259 -0.00001 -0.00005 -0.00011 -0.00016 1.96243 A15 1.85032 -0.00001 -0.00002 0.00008 0.00006 1.85038 A16 1.79986 0.00001 0.00006 0.00003 0.00010 1.79996 A17 1.85277 0.00000 -0.00011 -0.00004 -0.00015 1.85262 A18 1.96008 0.00000 0.00006 -0.00005 0.00001 1.96008 A19 2.02101 0.00000 0.00003 -0.00002 0.00001 2.02103 A20 1.96214 0.00000 -0.00005 0.00002 -0.00003 1.96211 A21 1.85062 -0.00001 -0.00003 -0.00001 -0.00004 1.85058 A22 1.79986 0.00001 0.00008 0.00004 0.00012 1.79998 A23 1.85247 -0.00001 -0.00009 0.00003 -0.00006 1.85241 A24 1.29197 0.00001 -0.00043 -0.00009 -0.00052 1.29145 A25 2.07116 0.00002 0.00099 0.00035 0.00134 2.07250 A26 2.07696 -0.00001 -0.00077 -0.00029 -0.00106 2.07590 A27 2.07085 0.00001 0.00103 0.00036 0.00139 2.07224 A28 2.07733 -0.00001 -0.00079 -0.00030 -0.00109 2.07624 A29 1.84456 -0.00001 -0.00007 -0.00003 -0.00010 1.84446 D1 0.00040 0.00000 -0.00030 0.00012 -0.00019 0.00022 D2 -3.14137 0.00000 -0.00030 0.00019 -0.00011 -3.14148 D3 3.14128 0.00000 -0.00024 0.00005 -0.00019 3.14109 D4 -0.00049 0.00000 -0.00024 0.00013 -0.00012 -0.00061 D5 -0.00687 0.00000 0.00296 0.00000 0.00295 -0.00392 D6 3.13539 0.00000 0.00290 0.00006 0.00296 3.13835 D7 -2.10603 0.00000 -0.00193 -0.00108 -0.00301 -2.10904 D8 0.02238 0.00000 -0.00186 -0.00094 -0.00280 0.01958 D9 2.15658 -0.00001 -0.00201 -0.00110 -0.00311 2.15347 D10 1.03487 0.00000 -0.00187 -0.00114 -0.00301 1.03186 D11 -3.11991 0.00000 -0.00181 -0.00100 -0.00280 -3.12271 D12 -0.98571 -0.00001 -0.00195 -0.00116 -0.00311 -0.98882 D13 -0.00015 0.00000 0.00046 -0.00006 0.00039 0.00025 D14 3.14082 0.00000 0.00036 0.00010 0.00045 3.14127 D15 -3.14156 0.00000 0.00046 -0.00014 0.00032 -3.14124 D16 -0.00059 0.00000 0.00036 0.00002 0.00038 -0.00021 D17 0.00626 -0.00001 -0.00332 -0.00012 -0.00344 0.00282 D18 -3.13474 -0.00001 -0.00323 -0.00027 -0.00350 -3.13825 D19 -2.11311 0.00001 0.00000 0.00031 0.00032 -2.11280 D20 0.01607 0.00000 0.00004 0.00024 0.00028 0.01636 D21 2.14950 -0.00001 -0.00010 0.00029 0.00019 2.14968 D22 1.02787 0.00001 -0.00009 0.00047 0.00038 1.02825 D23 -3.12613 0.00000 -0.00006 0.00040 0.00034 -3.12579 D24 -0.99271 -0.00001 -0.00019 0.00044 0.00025 -0.99246 D25 0.00824 -0.00001 -0.00359 -0.00009 -0.00369 0.00455 D26 2.00355 0.00001 -0.00268 0.00025 -0.00243 2.00112 D27 -1.99412 0.00000 -0.00253 0.00027 -0.00226 -1.99638 D28 -0.00788 0.00001 0.00380 0.00017 0.00397 -0.00391 D29 -2.00357 -0.00001 0.00295 -0.00017 0.00278 -2.00079 D30 1.99403 0.00000 0.00277 -0.00019 0.00258 1.99661 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006547 0.001800 NO RMS Displacement 0.001548 0.001200 NO Predicted change in Energy=-3.283758D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949503 -1.152952 0.016890 2 6 0 -0.735404 -0.483868 0.060739 3 6 0 0.478805 -1.153671 0.034467 4 1 0 -1.968361 -2.265283 -0.041294 5 1 0 0.497861 -2.265988 -0.023889 6 6 0 -3.237717 -0.477304 0.043542 7 1 0 -3.863944 -0.795160 0.909277 8 1 0 -3.201088 0.627728 0.082631 9 1 0 -3.871652 -0.735440 -0.835726 10 6 0 1.766910 -0.478733 0.078771 11 1 0 2.395027 -0.706981 -0.813362 12 1 0 1.730076 0.624539 0.152295 13 1 0 2.399061 -0.824815 0.928696 14 8 0 -0.735157 -3.899760 -0.122459 15 1 0 -0.740368 -4.521448 0.614178 16 1 0 -0.729938 -4.440995 -0.920091 17 1 0 -0.735495 0.618701 0.118380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386951 0.000000 3 C 2.428372 1.386950 0.000000 4 H 1.114011 2.168878 2.688873 0.000000 5 H 2.688885 2.168883 1.114009 2.466283 0.000000 6 C 1.454890 2.502382 3.777578 2.194386 4.142279 7 H 2.142301 3.256483 4.444467 2.580326 4.696751 8 H 2.177523 2.704759 4.088681 3.147139 4.697569 9 H 2.143811 3.271543 4.456302 2.567890 4.700457 10 C 3.777582 2.502383 1.454894 4.142272 2.194380 11 H 4.445577 3.257826 2.142488 4.697185 2.579343 12 H 4.088657 2.704725 2.177521 4.697551 3.147148 13 H 4.455230 3.270239 2.143636 4.700021 2.568844 14 O 3.006495 3.420801 3.006549 2.049121 2.049210 15 H 3.628433 4.075337 3.628273 2.651017 2.650932 16 H 3.629945 4.076875 3.630253 2.653243 2.653549 17 H 2.150086 1.104074 2.150086 3.140512 3.140515 6 7 8 9 10 6 C 0.000000 7 H 1.114759 0.000000 8 H 1.106329 1.774071 0.000000 9 H 1.114280 1.746041 1.775180 0.000000 10 C 5.004751 5.700559 5.089722 5.718005 0.000000 11 H 5.702179 6.492302 5.822436 6.266784 1.114688 12 H 5.089681 5.820792 4.931657 5.848512 1.106333 13 H 5.716426 6.263105 5.846997 6.514831 1.114343 14 O 4.243061 4.526845 5.159556 4.512125 4.243142 15 H 4.787220 4.871246 5.731640 5.122599 4.787133 16 H 4.788360 5.143996 5.727476 4.858871 4.788683 17 H 2.732754 3.523026 2.465869 3.546759 2.732756 11 12 13 14 15 11 H 0.000000 12 H 1.774148 0.000000 13 H 1.746044 1.775097 0.000000 14 O 4.524295 5.159666 4.514813 0.000000 15 H 5.139916 5.726920 4.860044 0.963928 0.000000 16 H 4.870284 5.732479 5.126929 0.963939 1.536412 17 H 3.525017 2.465811 3.544826 4.524875 5.164007 16 17 16 H 0.000000 17 H 5.165170 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214161 -0.242267 0.000076 2 6 0 -0.000055 -0.912575 -0.000286 3 6 0 -1.214210 -0.242161 0.000962 4 1 0 1.233159 0.871581 0.001615 5 1 0 -1.233124 0.871687 0.002068 6 6 0 2.502319 -0.918547 -0.000596 7 1 0 3.122504 -0.647548 0.885191 8 1 0 2.465680 -2.024082 -0.020934 9 1 0 3.142225 -0.613825 -0.860413 10 6 0 -2.502432 -0.918329 0.000233 11 1 0 -3.124454 -0.642595 -0.882711 12 1 0 -2.465847 -2.023960 0.014879 13 1 0 -3.140493 -0.618128 0.863088 14 8 0 0.000162 2.508227 -0.000471 15 1 0 0.000162 3.089613 0.768389 16 1 0 0.000301 3.091360 -0.768022 17 1 0 -0.000103 -2.016648 -0.001714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9507141 2.0644145 1.2400283 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9539368111 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 -0.000013 0.000024 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187914198452 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0087 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 0.000036536 -0.000010461 -0.000008319 2 6 -0.000000353 -0.000002704 -0.000003116 3 6 -0.000032851 -0.000011177 -0.000000664 4 1 -0.000040936 0.000007608 0.000001265 5 1 0.000039601 0.000007877 -0.000011499 6 6 -0.000029037 -0.000025278 0.000024183 7 1 0.000006981 0.000012584 -0.000008156 8 1 -0.000000735 0.000008130 -0.000001338 9 1 0.000008292 0.000008931 -0.000010375 10 6 0.000024332 -0.000019561 0.000006703 11 1 -0.000005629 0.000005846 -0.000003093 12 1 0.000001479 0.000006745 -0.000002031 13 1 -0.000008028 0.000011987 0.000000302 14 8 -0.000000494 0.000023493 0.000028150 15 1 0.000000281 -0.000023380 0.000002712 16 1 0.000000519 -0.000003748 -0.000018118 17 1 0.000000043 0.000003108 0.000003393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040936 RMS 0.000015665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028695 RMS 0.000008975 Search for a local minimum. Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.32D-07 DEPred=-3.28D-08 R= 4.02D+00 Trust test= 4.02D+00 RLast= 1.26D-02 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00019 0.00318 0.00501 0.00974 Eigenvalues --- 0.01577 0.01770 0.02294 0.02622 0.04265 Eigenvalues --- 0.05033 0.06328 0.06646 0.06808 0.07385 Eigenvalues --- 0.07692 0.07872 0.10762 0.15685 0.15967 Eigenvalues --- 0.16000 0.16000 0.16003 0.16273 0.16839 Eigenvalues --- 0.17594 0.18388 0.20340 0.22473 0.22918 Eigenvalues --- 0.31286 0.31740 0.31807 0.32385 0.32499 Eigenvalues --- 0.32764 0.32801 0.33246 0.37588 0.38430 Eigenvalues --- 0.41935 0.47291 0.52076 0.54093 0.54579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.58424049D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.60664 -1.48473 -1.31402 2.04971 -0.85760 Iteration 1 RMS(Cart)= 0.00216947 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62096 0.00000 -0.00002 0.00002 0.00000 2.62096 R2 2.10518 -0.00001 -0.00002 -0.00004 -0.00005 2.10512 R3 2.74934 0.00001 0.00006 0.00001 0.00007 2.74941 R4 2.62095 0.00000 -0.00001 0.00002 0.00000 2.62096 R5 2.08640 0.00000 -0.00002 0.00002 0.00001 2.08641 R6 2.10517 -0.00001 -0.00002 -0.00004 -0.00006 2.10511 R7 2.74935 0.00001 0.00005 0.00001 0.00006 2.74941 R8 3.87228 0.00001 0.00123 0.00003 0.00126 3.87354 R9 3.87245 0.00001 0.00131 0.00002 0.00133 3.87378 R10 2.10659 -0.00001 -0.00016 -0.00003 -0.00019 2.10640 R11 2.09066 0.00001 0.00001 0.00003 0.00004 2.09070 R12 2.10568 0.00000 0.00000 0.00004 0.00004 2.10573 R13 2.10646 0.00000 -0.00003 0.00001 -0.00002 2.10643 R14 2.09067 0.00001 0.00003 0.00002 0.00004 2.09071 R15 2.10580 -0.00001 -0.00011 0.00000 -0.00010 2.10570 R16 1.82156 0.00002 0.00011 0.00000 0.00011 1.82167 R17 1.82158 0.00002 0.00011 0.00000 0.00011 1.82169 A1 2.09227 0.00001 0.00010 0.00002 0.00012 2.09239 A2 2.15373 -0.00001 -0.00002 -0.00003 -0.00004 2.15369 A3 2.03719 0.00000 -0.00008 0.00001 -0.00008 2.03711 A4 2.13267 0.00001 0.00002 0.00006 0.00008 2.13275 A5 2.07526 -0.00001 -0.00001 -0.00003 -0.00004 2.07521 A6 2.07526 -0.00001 -0.00001 -0.00003 -0.00004 2.07522 A7 2.09228 0.00001 0.00007 0.00003 0.00010 2.09238 A8 2.15373 -0.00001 -0.00002 -0.00002 -0.00005 2.15369 A9 2.03717 0.00000 -0.00004 -0.00001 -0.00005 2.03712 A10 2.47888 -0.00003 0.00007 -0.00009 -0.00001 2.47887 A11 2.47881 -0.00003 0.00008 -0.00010 -0.00001 2.47880 A12 1.95974 0.00001 0.00039 0.00001 0.00040 1.96014 A13 2.02104 0.00000 -0.00007 0.00002 -0.00005 2.02099 A14 1.96243 -0.00001 -0.00038 0.00001 -0.00037 1.96206 A15 1.85038 -0.00001 0.00014 -0.00002 0.00013 1.85051 A16 1.79996 0.00001 0.00024 0.00003 0.00026 1.80022 A17 1.85262 0.00000 -0.00028 -0.00006 -0.00034 1.85228 A18 1.96008 0.00000 -0.00016 0.00005 -0.00011 1.95997 A19 2.02103 0.00000 -0.00007 0.00003 -0.00004 2.02098 A20 1.96211 0.00000 0.00017 -0.00004 0.00013 1.96224 A21 1.85058 0.00000 -0.00017 -0.00001 -0.00018 1.85040 A22 1.79998 0.00001 0.00026 0.00001 0.00027 1.80024 A23 1.85241 0.00000 0.00000 -0.00004 -0.00004 1.85237 A24 1.29145 0.00002 -0.00037 0.00009 -0.00027 1.29118 A25 2.07250 0.00001 0.00125 0.00009 0.00135 2.07385 A26 2.07590 -0.00001 -0.00096 -0.00013 -0.00108 2.07482 A27 2.07224 0.00001 0.00127 0.00010 0.00136 2.07361 A28 2.07624 -0.00001 -0.00098 -0.00014 -0.00112 2.07512 A29 1.84446 0.00000 -0.00019 0.00000 -0.00019 1.84427 D1 0.00022 0.00000 0.00025 -0.00004 0.00021 0.00043 D2 -3.14148 0.00000 0.00034 -0.00004 0.00030 -3.14118 D3 3.14109 0.00000 0.00039 -0.00006 0.00032 3.14141 D4 -0.00061 0.00000 0.00048 -0.00006 0.00042 -0.00019 D5 -0.00392 0.00000 0.00079 0.00103 0.00181 -0.00211 D6 3.13835 0.00000 0.00066 0.00105 0.00171 3.14005 D7 -2.10904 0.00000 -0.00500 0.00013 -0.00487 -2.11390 D8 0.01958 0.00000 -0.00454 0.00013 -0.00440 0.01517 D9 2.15347 -0.00001 -0.00530 0.00009 -0.00521 2.14826 D10 1.03186 0.00000 -0.00486 0.00011 -0.00475 1.02710 D11 -3.12271 0.00000 -0.00440 0.00011 -0.00429 -3.12700 D12 -0.98882 -0.00001 -0.00516 0.00006 -0.00510 -0.99392 D13 0.00025 0.00000 0.00028 0.00003 0.00031 0.00056 D14 3.14127 0.00000 0.00014 0.00004 0.00018 3.14145 D15 -3.14124 0.00000 0.00019 0.00003 0.00022 -3.14102 D16 -0.00021 0.00000 0.00005 0.00004 0.00008 -0.00013 D17 0.00282 0.00000 -0.00204 -0.00101 -0.00305 -0.00023 D18 -3.13825 0.00000 -0.00191 -0.00102 -0.00292 -3.14117 D19 -2.11280 0.00000 0.00244 -0.00063 0.00181 -2.11099 D20 0.01636 0.00000 0.00202 -0.00058 0.00144 0.01780 D21 2.14968 -0.00001 0.00211 -0.00065 0.00146 2.15114 D22 1.02825 0.00000 0.00230 -0.00062 0.00168 1.02993 D23 -3.12579 0.00000 0.00189 -0.00057 0.00131 -3.12448 D24 -0.99246 -0.00001 0.00197 -0.00064 0.00133 -0.99113 D25 0.00455 0.00000 -0.00139 -0.00126 -0.00265 0.00190 D26 2.00112 0.00001 -0.00020 -0.00111 -0.00131 1.99981 D27 -1.99638 0.00000 -0.00016 -0.00115 -0.00131 -1.99769 D28 -0.00391 0.00001 0.00212 0.00125 0.00337 -0.00053 D29 -2.00079 -0.00001 0.00095 0.00111 0.00205 -1.99874 D30 1.99661 0.00000 0.00092 0.00116 0.00208 1.99869 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008229 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-2.209131D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949517 -1.152923 0.016835 2 6 0 -0.735393 -0.483882 0.060595 3 6 0 0.478848 -1.153612 0.033898 4 1 0 -1.968550 -2.265218 -0.041426 5 1 0 0.498064 -2.265863 -0.025042 6 6 0 -3.237709 -0.477155 0.043545 7 1 0 -3.866156 -0.798302 0.906323 8 1 0 -3.200930 0.627731 0.086986 9 1 0 -3.869321 -0.731396 -0.838554 10 6 0 1.766919 -0.478552 0.078324 11 1 0 2.394115 -0.704980 -0.814904 12 1 0 1.729940 0.624612 0.153739 13 1 0 2.399871 -0.825882 0.927072 14 8 0 -0.735197 -3.900516 -0.120598 15 1 0 -0.740106 -4.522413 0.615943 16 1 0 -0.730275 -4.441751 -0.918301 17 1 0 -0.735490 0.618672 0.118610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386950 0.000000 3 C 2.428425 1.386951 0.000000 4 H 1.113982 2.168927 2.689070 0.000000 5 H 2.689060 2.168918 1.113977 2.466669 0.000000 6 C 1.454927 2.502383 3.777629 2.194345 4.142484 7 H 2.142534 3.258189 4.445945 2.578949 4.697616 8 H 2.177541 2.704672 4.088614 3.147126 4.697658 9 H 2.143600 3.269746 4.454886 2.569232 4.700047 10 C 3.777626 2.502381 1.454925 4.142493 2.194347 11 H 4.445175 3.257177 2.142425 4.697388 2.579776 12 H 4.088616 2.704681 2.177538 4.697663 3.147114 13 H 4.455633 3.270722 2.143710 4.700296 2.568450 14 O 3.007113 3.421436 3.007201 2.049788 2.049916 15 H 3.629747 4.076538 3.629523 2.652572 2.652535 16 H 3.630071 4.077130 3.630498 2.653211 2.653529 17 H 2.150063 1.104079 2.150066 3.140521 3.140515 6 7 8 9 10 6 C 0.000000 7 H 1.114661 0.000000 8 H 1.106351 1.774095 0.000000 9 H 1.114303 1.746162 1.774992 0.000000 10 C 5.004749 5.702575 5.089544 5.715925 0.000000 11 H 5.701427 6.493252 5.821859 6.263536 1.114675 12 H 5.089554 5.823003 4.931322 5.845949 1.106357 13 H 5.717039 6.266122 5.847025 6.513764 1.114288 14 O 4.243691 4.525617 5.160228 4.514590 4.243818 15 H 4.788504 4.870884 5.732315 5.126340 4.788216 16 H 4.788569 5.141762 5.728384 4.860731 4.789174 17 H 2.732686 3.525533 2.465660 3.543973 2.732686 11 12 13 14 15 11 H 0.000000 12 H 1.774038 0.000000 13 H 1.746176 1.775045 0.000000 14 O 4.526158 5.160324 4.514381 0.000000 15 H 5.142320 5.727706 4.860102 0.963988 0.000000 16 H 4.871956 5.733233 5.126180 0.963996 1.536395 17 H 3.523908 2.465687 3.545537 4.525515 5.165086 16 17 16 H 0.000000 17 H 5.165568 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214170 -0.242385 -0.000096 2 6 0 -0.000089 -0.912612 -0.000053 3 6 0 -1.214255 -0.242215 0.000492 4 1 0 1.233375 0.871431 0.000728 5 1 0 -1.233294 0.871599 0.000375 6 6 0 2.502286 -0.918824 -0.000445 7 1 0 3.124798 -0.643892 0.882369 8 1 0 2.465436 -2.024455 -0.015796 9 1 0 3.139821 -0.618351 -0.863542 10 6 0 -2.502462 -0.918477 0.000380 11 1 0 -3.123625 -0.644989 -0.883850 12 1 0 -2.465774 -2.024091 0.017549 13 1 0 -3.141231 -0.616456 0.862004 14 8 0 0.000258 2.508823 -0.000151 15 1 0 0.000042 3.090863 0.768290 16 1 0 0.000643 3.091522 -0.768104 17 1 0 -0.000164 -2.016691 -0.000477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9494750 2.0644154 1.2398122 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9482223864 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 -0.000016 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187914083492 A.U. after 9 cycles NFock= 8 Conv=0.85D-08 -V/T= 1.0087 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 0.000016036 -0.000002380 -0.000000994 2 6 0.000000350 -0.000009575 -0.000000705 3 6 -0.000018581 -0.000002202 -0.000001394 4 1 -0.000027597 -0.000003546 0.000000377 5 1 0.000028015 -0.000005053 -0.000003198 6 6 0.000013483 0.000003985 0.000012043 7 1 -0.000003239 -0.000004266 -0.000000949 8 1 0.000000261 0.000002826 -0.000001145 9 1 -0.000007320 -0.000001156 -0.000010049 10 6 -0.000012819 0.000007147 0.000000177 11 1 0.000007398 -0.000004348 -0.000003731 12 1 -0.000000120 0.000001089 -0.000002009 13 1 0.000003371 -0.000002096 0.000004327 14 8 -0.000000006 0.000004247 0.000006921 15 1 0.000000145 0.000002046 -0.000001086 16 1 0.000000489 0.000009350 -0.000000876 17 1 0.000000134 0.000003932 0.000002290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028015 RMS 0.000008121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024876 RMS 0.000006121 Search for a local minimum. Step number 19 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.15D-07 DEPred=-2.21D-08 R= 5.20D+00 Trust test= 5.20D+00 RLast= 1.47D-02 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00018 0.00283 0.00485 0.01014 Eigenvalues --- 0.01560 0.01771 0.02310 0.02813 0.03290 Eigenvalues --- 0.05035 0.06285 0.06644 0.06801 0.06965 Eigenvalues --- 0.07391 0.07704 0.10449 0.14954 0.15973 Eigenvalues --- 0.15999 0.16000 0.16002 0.16274 0.16827 Eigenvalues --- 0.17091 0.18386 0.19230 0.22341 0.22478 Eigenvalues --- 0.31289 0.31729 0.31917 0.32317 0.32464 Eigenvalues --- 0.32688 0.32825 0.33244 0.37588 0.39280 Eigenvalues --- 0.42707 0.47293 0.52706 0.53809 0.54580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.34657191D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.47397 -0.65220 0.01131 0.33318 -0.16625 Iteration 1 RMS(Cart)= 0.00079434 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62096 0.00000 0.00000 -0.00001 -0.00001 2.62095 R2 2.10512 0.00000 -0.00002 -0.00001 -0.00003 2.10509 R3 2.74941 0.00000 0.00002 -0.00001 0.00001 2.74943 R4 2.62096 0.00000 0.00000 -0.00001 -0.00001 2.62095 R5 2.08641 0.00000 0.00001 0.00001 0.00002 2.08642 R6 2.10511 0.00000 -0.00002 -0.00001 -0.00003 2.10508 R7 2.74941 0.00000 0.00001 0.00000 0.00001 2.74942 R8 3.87354 0.00000 0.00040 -0.00002 0.00038 3.87392 R9 3.87378 0.00000 0.00041 -0.00003 0.00038 3.87415 R10 2.10640 0.00000 -0.00005 -0.00001 -0.00006 2.10634 R11 2.09070 0.00000 0.00003 -0.00001 0.00002 2.09072 R12 2.10573 0.00001 0.00004 0.00001 0.00005 2.10578 R13 2.10643 0.00001 0.00002 0.00000 0.00001 2.10645 R14 2.09071 0.00000 0.00002 -0.00001 0.00002 2.09073 R15 2.10570 0.00001 -0.00002 0.00001 -0.00002 2.10568 R16 1.82167 0.00000 0.00004 -0.00001 0.00003 1.82170 R17 1.82169 0.00000 0.00003 -0.00001 0.00002 1.82171 A1 2.09239 0.00001 0.00005 0.00003 0.00008 2.09247 A2 2.15369 -0.00001 -0.00004 -0.00002 -0.00005 2.15364 A3 2.03711 0.00000 -0.00002 -0.00001 -0.00003 2.03708 A4 2.13275 0.00001 0.00005 0.00004 0.00009 2.13284 A5 2.07521 -0.00001 -0.00002 -0.00002 -0.00004 2.07517 A6 2.07522 -0.00001 -0.00002 -0.00002 -0.00005 2.07517 A7 2.09238 0.00001 0.00005 0.00004 0.00008 2.09246 A8 2.15369 -0.00001 -0.00004 -0.00001 -0.00005 2.15363 A9 2.03712 0.00000 -0.00001 -0.00002 -0.00003 2.03709 A10 2.47887 -0.00002 -0.00005 -0.00010 -0.00016 2.47871 A11 2.47880 -0.00002 -0.00005 -0.00010 -0.00016 2.47864 A12 1.96014 0.00000 0.00014 -0.00001 0.00013 1.96027 A13 2.02099 0.00000 -0.00004 0.00003 -0.00001 2.02099 A14 1.96206 0.00000 -0.00012 0.00000 -0.00012 1.96194 A15 1.85051 0.00000 0.00005 0.00003 0.00007 1.85058 A16 1.80022 0.00000 0.00009 -0.00003 0.00006 1.80029 A17 1.85228 0.00000 -0.00011 -0.00002 -0.00013 1.85215 A18 1.95997 0.00000 -0.00004 0.00002 -0.00002 1.95995 A19 2.02098 0.00000 -0.00003 0.00003 0.00000 2.02098 A20 1.96224 0.00000 0.00005 -0.00003 0.00002 1.96226 A21 1.85040 0.00000 -0.00005 0.00001 -0.00004 1.85036 A22 1.80024 0.00000 0.00008 -0.00003 0.00005 1.80030 A23 1.85237 0.00000 -0.00001 0.00000 -0.00001 1.85236 A24 1.29118 0.00002 -0.00003 0.00010 0.00006 1.29124 A25 2.07385 0.00000 0.00038 0.00005 0.00043 2.07428 A26 2.07482 -0.00001 -0.00032 -0.00009 -0.00041 2.07441 A27 2.07361 0.00000 0.00038 0.00005 0.00043 2.07404 A28 2.07512 -0.00001 -0.00033 -0.00011 -0.00044 2.07468 A29 1.84427 0.00000 -0.00005 0.00001 -0.00004 1.84422 D1 0.00043 0.00000 0.00013 -0.00005 0.00008 0.00050 D2 -3.14118 0.00000 0.00017 -0.00005 0.00012 -3.14106 D3 3.14141 0.00000 0.00017 -0.00005 0.00012 3.14154 D4 -0.00019 0.00000 0.00021 -0.00004 0.00016 -0.00003 D5 -0.00211 0.00000 0.00050 0.00056 0.00106 -0.00104 D6 3.14005 0.00000 0.00047 0.00056 0.00102 3.14107 D7 -2.11390 0.00000 -0.00134 -0.00037 -0.00171 -2.11561 D8 0.01517 0.00000 -0.00119 -0.00032 -0.00151 0.01367 D9 2.14826 0.00000 -0.00147 -0.00033 -0.00179 2.14647 D10 1.02710 0.00000 -0.00131 -0.00036 -0.00167 1.02544 D11 -3.12700 0.00000 -0.00115 -0.00031 -0.00146 -3.12847 D12 -0.99392 0.00000 -0.00143 -0.00032 -0.00175 -0.99567 D13 0.00056 0.00000 0.00002 0.00000 0.00002 0.00058 D14 3.14145 0.00000 -0.00002 0.00004 0.00002 3.14147 D15 -3.14102 0.00000 -0.00002 0.00000 -0.00002 -3.14105 D16 -0.00013 0.00000 -0.00005 0.00003 -0.00002 -0.00015 D17 -0.00023 0.00000 -0.00086 -0.00044 -0.00130 -0.00153 D18 -3.14117 0.00000 -0.00082 -0.00047 -0.00130 3.14072 D19 -2.11099 0.00000 0.00042 -0.00020 0.00023 -2.11076 D20 0.01780 0.00000 0.00030 -0.00015 0.00015 0.01795 D21 2.15114 0.00000 0.00031 -0.00015 0.00015 2.15130 D22 1.02993 0.00000 0.00039 -0.00016 0.00023 1.03015 D23 -3.12448 0.00000 0.00027 -0.00012 0.00015 -3.12432 D24 -0.99113 0.00000 0.00027 -0.00012 0.00015 -0.99097 D25 0.00190 0.00000 -0.00078 -0.00065 -0.00143 0.00047 D26 1.99981 0.00000 -0.00039 -0.00054 -0.00093 1.99888 D27 -1.99769 0.00000 -0.00040 -0.00058 -0.00098 -1.99867 D28 -0.00053 0.00000 0.00099 0.00057 0.00156 0.00103 D29 -1.99874 -0.00001 0.00060 0.00048 0.00107 -1.99767 D30 1.99869 0.00000 0.00063 0.00052 0.00115 1.99984 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003215 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-1.465779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949546 -1.152974 0.016734 2 6 0 -0.735395 -0.483996 0.060567 3 6 0 0.478874 -1.153656 0.033605 4 1 0 -1.968719 -2.265238 -0.041735 5 1 0 0.498237 -2.265870 -0.025641 6 6 0 -3.237677 -0.477084 0.043581 7 1 0 -3.866918 -0.799484 0.905272 8 1 0 -3.200785 0.627743 0.088687 9 1 0 -3.868526 -0.729798 -0.839539 10 6 0 1.766886 -0.478473 0.078134 11 1 0 2.393944 -0.704422 -0.815321 12 1 0 1.729798 0.624664 0.154005 13 1 0 2.400003 -0.826067 0.926639 14 8 0 -0.735200 -3.900713 -0.119934 15 1 0 -0.740022 -4.522561 0.616668 16 1 0 -0.730351 -4.442051 -0.917583 17 1 0 -0.735491 0.618550 0.118907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386945 0.000000 3 C 2.428479 1.386946 0.000000 4 H 1.113964 2.168958 2.689239 0.000000 5 H 2.689233 2.168953 1.113960 2.467008 0.000000 6 C 1.454933 2.502350 3.777645 2.194317 4.142656 7 H 2.142608 3.258757 4.446476 2.578451 4.698027 8 H 2.177551 2.704607 4.088558 3.147115 4.697747 9 H 2.143540 3.269116 4.454427 2.569694 4.700059 10 C 3.777643 2.502348 1.454932 4.142661 2.194317 11 H 4.445157 3.257074 2.142424 4.697597 2.579811 12 H 4.088571 2.704632 2.177550 4.697752 3.147094 13 H 4.455712 3.270751 2.143726 4.700499 2.568382 14 O 3.007221 3.421482 3.007304 2.049991 2.050114 15 H 3.630012 4.076676 3.629765 2.653055 2.653017 16 H 3.630070 4.077132 3.630499 2.653145 2.653441 17 H 2.150039 1.104088 2.150040 3.140524 3.140519 6 7 8 9 10 6 C 0.000000 7 H 1.114628 0.000000 8 H 1.106363 1.774125 0.000000 9 H 1.114331 1.746202 1.774936 0.000000 10 C 5.004682 5.703240 5.089359 5.715168 0.000000 11 H 5.701276 6.493679 5.821760 6.262568 1.114683 12 H 5.089386 5.823730 4.931017 5.844906 1.106365 13 H 5.717081 6.267013 5.846755 6.513302 1.114279 14 O 4.243861 4.525077 5.160382 4.515557 4.243983 15 H 4.788799 4.870531 5.732343 5.127682 4.788450 16 H 4.788682 5.140927 5.728737 4.861589 4.789320 17 H 2.732585 3.526333 2.465496 3.542960 2.732584 11 12 13 14 15 11 H 0.000000 12 H 1.774021 0.000000 13 H 1.746213 1.775037 0.000000 14 O 4.526741 5.160455 4.514229 0.000000 15 H 5.143008 5.727826 4.860032 0.964003 0.000000 16 H 4.872530 5.733431 5.125974 0.964009 1.536393 17 H 3.523692 2.465547 3.545514 4.525570 5.165154 16 17 16 H 0.000000 17 H 5.165658 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214200 -0.242355 -0.000234 2 6 0 -0.000083 -0.912529 0.000068 3 6 0 -1.214279 -0.242195 0.000262 4 1 0 1.233540 0.871442 0.000160 5 1 0 -1.233468 0.871600 -0.000383 6 6 0 2.502259 -0.918916 -0.000374 7 1 0 3.125605 -0.642498 0.881345 8 1 0 2.465288 -2.024578 -0.013839 9 1 0 3.138999 -0.620081 -0.864662 10 6 0 -2.502424 -0.918590 0.000434 11 1 0 -3.123486 -0.645747 -0.884075 12 1 0 -2.465624 -2.024198 0.018277 13 1 0 -3.141322 -0.616127 0.861795 14 8 0 0.000244 2.508953 -0.000011 15 1 0 -0.000032 3.091093 0.768373 16 1 0 0.000666 3.091599 -0.768020 17 1 0 -0.000155 -2.016618 0.000187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9491926 2.0644438 1.2397734 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9470934205 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 -0.000008 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187914056267 A.U. after 8 cycles NFock= 7 Conv=0.93D-08 -V/T= 1.0087 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 0.000010283 0.000000537 0.000001268 2 6 0.000000752 -0.000006153 0.000000692 3 6 -0.000012287 0.000001276 0.000001035 4 1 -0.000020089 -0.000009780 0.000000030 5 1 0.000020027 -0.000011046 -0.000002078 6 6 0.000015015 0.000013787 0.000000623 7 1 -0.000006205 -0.000008202 0.000001547 8 1 0.000000349 -0.000001773 0.000000090 9 1 -0.000006838 -0.000002571 -0.000003356 10 6 -0.000013496 0.000013783 -0.000006052 11 1 0.000007256 -0.000005840 0.000000582 12 1 -0.000000611 -0.000002177 -0.000001413 13 1 0.000005118 -0.000004697 0.000004470 14 8 0.000000201 -0.000000226 0.000000928 15 1 0.000000051 0.000008626 -0.000002445 16 1 0.000000398 0.000011612 0.000003707 17 1 0.000000074 0.000002846 0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020089 RMS 0.000007314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019299 RMS 0.000005216 Search for a local minimum. Step number 20 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.72D-08 DEPred=-1.47D-08 R= 1.86D+00 Trust test= 1.86D+00 RLast= 5.67D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00018 0.00217 0.00501 0.00982 Eigenvalues --- 0.01560 0.01771 0.02224 0.02516 0.03647 Eigenvalues --- 0.05029 0.06194 0.06560 0.06651 0.06982 Eigenvalues --- 0.07387 0.07702 0.09447 0.12313 0.15950 Eigenvalues --- 0.15997 0.16000 0.16002 0.16016 0.16335 Eigenvalues --- 0.16831 0.18384 0.18452 0.22365 0.22476 Eigenvalues --- 0.31288 0.31715 0.31960 0.32291 0.32470 Eigenvalues --- 0.32790 0.32944 0.33246 0.37587 0.39194 Eigenvalues --- 0.41551 0.47292 0.52788 0.54235 0.54575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.88359079D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.56608 -3.14902 0.53147 0.11838 -0.06692 Iteration 1 RMS(Cart)= 0.00079555 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62095 0.00000 -0.00002 0.00001 0.00000 2.62094 R2 2.10509 0.00000 -0.00005 0.00002 -0.00003 2.10505 R3 2.74943 0.00000 -0.00001 0.00003 0.00001 2.74944 R4 2.62095 0.00000 -0.00002 0.00001 -0.00001 2.62094 R5 2.08642 0.00000 0.00004 0.00000 0.00004 2.08646 R6 2.10508 0.00000 -0.00005 0.00002 -0.00003 2.10505 R7 2.74942 0.00000 0.00000 0.00002 0.00002 2.74944 R8 3.87392 0.00000 0.00021 -0.00006 0.00015 3.87407 R9 3.87415 0.00000 0.00015 -0.00008 0.00007 3.87423 R10 2.10634 0.00001 -0.00004 0.00002 -0.00002 2.10632 R11 2.09072 0.00000 0.00003 -0.00002 0.00001 2.09073 R12 2.10578 0.00001 0.00012 -0.00004 0.00007 2.10585 R13 2.10645 0.00000 0.00005 -0.00004 0.00001 2.10646 R14 2.09073 0.00000 0.00001 -0.00001 0.00000 2.09072 R15 2.10568 0.00001 0.00002 0.00002 0.00004 2.10572 R16 1.82170 -0.00001 0.00000 -0.00001 0.00000 1.82170 R17 1.82171 -0.00001 0.00000 -0.00001 -0.00002 1.82170 A1 2.09247 0.00001 0.00012 0.00003 0.00015 2.09262 A2 2.15364 0.00000 -0.00010 0.00001 -0.00009 2.15354 A3 2.03708 0.00000 -0.00002 -0.00004 -0.00006 2.03702 A4 2.13284 0.00001 0.00018 0.00002 0.00020 2.13304 A5 2.07517 0.00000 -0.00008 -0.00001 -0.00010 2.07507 A6 2.07517 0.00000 -0.00009 -0.00001 -0.00010 2.07507 A7 2.09246 0.00001 0.00015 0.00003 0.00018 2.09264 A8 2.15363 0.00000 -0.00010 0.00000 -0.00009 2.15354 A9 2.03709 0.00000 -0.00005 -0.00003 -0.00008 2.03701 A10 2.47871 -0.00002 -0.00036 -0.00010 -0.00046 2.47825 A11 2.47864 -0.00002 -0.00037 -0.00009 -0.00046 2.47818 A12 1.96027 0.00000 0.00011 -0.00002 0.00008 1.96036 A13 2.02099 0.00000 0.00002 0.00000 0.00002 2.02100 A14 1.96194 0.00000 -0.00010 0.00003 -0.00007 1.96187 A15 1.85058 0.00000 0.00011 -0.00002 0.00009 1.85067 A16 1.80029 0.00000 -0.00001 -0.00001 -0.00002 1.80026 A17 1.85215 0.00000 -0.00013 0.00003 -0.00010 1.85205 A18 1.95995 0.00000 0.00003 0.00005 0.00008 1.96003 A19 2.02098 0.00000 0.00003 0.00000 0.00002 2.02100 A20 1.96226 0.00000 -0.00002 -0.00005 -0.00007 1.96219 A21 1.85036 0.00000 0.00000 0.00005 0.00005 1.85040 A22 1.80030 0.00000 -0.00003 -0.00001 -0.00004 1.80026 A23 1.85236 0.00000 0.00000 -0.00004 -0.00004 1.85232 A24 1.29124 0.00002 0.00029 0.00010 0.00039 1.29163 A25 2.07428 -0.00001 0.00034 0.00008 0.00042 2.07469 A26 2.07441 -0.00001 -0.00045 -0.00013 -0.00057 2.07383 A27 2.07404 0.00000 0.00034 0.00008 0.00043 2.07447 A28 2.07468 -0.00001 -0.00049 -0.00013 -0.00063 2.07405 A29 1.84422 0.00001 0.00001 0.00001 0.00002 1.84425 D1 0.00050 0.00000 0.00006 -0.00004 0.00002 0.00052 D2 -3.14106 0.00000 0.00011 -0.00007 0.00004 -3.14102 D3 3.14154 0.00000 0.00010 -0.00005 0.00005 3.14159 D4 -0.00003 0.00000 0.00016 -0.00008 0.00008 0.00005 D5 -0.00104 0.00000 0.00191 -0.00011 0.00180 0.00076 D6 3.14107 0.00000 0.00187 -0.00010 0.00177 -3.14034 D7 -2.11561 0.00000 -0.00152 0.00033 -0.00119 -2.11680 D8 0.01367 0.00000 -0.00127 0.00028 -0.00099 0.01268 D9 2.14647 0.00000 -0.00152 0.00035 -0.00117 2.14530 D10 1.02544 0.00000 -0.00147 0.00032 -0.00115 1.02429 D11 -3.12847 0.00000 -0.00122 0.00027 -0.00095 -3.12942 D12 -0.99567 0.00000 -0.00147 0.00034 -0.00113 -0.99681 D13 0.00058 0.00000 -0.00013 0.00002 -0.00011 0.00047 D14 3.14147 0.00000 -0.00005 -0.00002 -0.00008 3.14140 D15 -3.14105 0.00000 -0.00018 0.00005 -0.00014 -3.14118 D16 -0.00015 0.00000 -0.00010 0.00001 -0.00010 -0.00025 D17 -0.00153 0.00000 -0.00174 0.00017 -0.00157 -0.00310 D18 3.14072 0.00000 -0.00181 0.00020 -0.00160 3.13911 D19 -2.11076 -0.00001 -0.00057 -0.00075 -0.00132 -2.11208 D20 0.01795 0.00000 -0.00053 -0.00064 -0.00117 0.01678 D21 2.15130 0.00000 -0.00053 -0.00074 -0.00127 2.15003 D22 1.03015 -0.00001 -0.00049 -0.00079 -0.00128 1.02888 D23 -3.12432 0.00000 -0.00045 -0.00068 -0.00113 -3.12546 D24 -0.99097 0.00000 -0.00046 -0.00078 -0.00123 -0.99220 D25 0.00047 0.00000 -0.00239 0.00017 -0.00222 -0.00175 D26 1.99888 0.00000 -0.00188 0.00031 -0.00157 1.99731 D27 -1.99867 0.00000 -0.00199 0.00027 -0.00172 -2.00039 D28 0.00103 0.00000 0.00229 -0.00021 0.00208 0.00311 D29 -1.99767 0.00000 0.00178 -0.00034 0.00145 -1.99622 D30 1.99984 0.00000 0.00195 -0.00029 0.00165 2.00149 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003181 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-7.117623D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949620 -1.153128 0.016485 2 6 0 -0.735403 -0.484291 0.060584 3 6 0 0.478928 -1.153810 0.033179 4 1 0 -1.969076 -2.265337 -0.042568 5 1 0 0.498594 -2.265978 -0.026556 6 6 0 -3.237628 -0.477004 0.043739 7 1 0 -3.867422 -0.800541 0.904586 8 1 0 -3.200542 0.627759 0.090371 9 1 0 -3.868069 -0.728286 -0.840128 10 6 0 1.766818 -0.478390 0.077900 11 1 0 2.394437 -0.704809 -0.815052 12 1 0 1.729543 0.624783 0.153131 13 1 0 2.399531 -0.825386 0.926978 14 8 0 -0.735184 -3.900695 -0.119422 15 1 0 -0.739983 -4.522432 0.617271 16 1 0 -0.730318 -4.442129 -0.916995 17 1 0 -0.735496 0.618244 0.119542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386943 0.000000 3 C 2.428605 1.386942 0.000000 4 H 1.113946 2.169036 2.689602 0.000000 5 H 2.689617 2.169044 1.113945 2.467723 0.000000 6 C 1.454940 2.502292 3.777693 2.194267 4.143033 7 H 2.142663 3.259125 4.446898 2.578070 4.698577 8 H 2.177573 2.704524 4.088491 3.147092 4.697978 9 H 2.143531 3.268702 4.454225 2.569981 4.700441 10 C 3.777691 2.502288 1.454940 4.143018 2.194259 11 H 4.445590 3.257493 2.142492 4.698109 2.579378 12 H 4.088506 2.704546 2.177572 4.697966 3.147066 13 H 4.455505 3.270290 2.143701 4.700873 2.568675 14 O 3.007067 3.421143 3.007114 2.050071 2.050154 15 H 3.629928 4.076335 3.629672 2.653401 2.653332 16 H 3.629823 4.076785 3.630173 2.652842 2.653063 17 H 2.149994 1.104110 2.149990 3.140547 3.140551 6 7 8 9 10 6 C 0.000000 7 H 1.114618 0.000000 8 H 1.106368 1.774180 0.000000 9 H 1.114370 1.746210 1.774902 0.000000 10 C 5.004562 5.703669 5.089046 5.714646 0.000000 11 H 5.701716 6.494397 5.822312 6.262600 1.114690 12 H 5.089075 5.824281 4.930486 5.843853 1.106364 13 H 5.716558 6.267042 5.845713 6.512673 1.114301 14 O 4.243879 4.524429 5.160320 4.516477 4.243950 15 H 4.788805 4.869897 5.732054 5.128790 4.788449 16 H 4.788719 5.140111 5.728923 4.862512 4.789231 17 H 2.732393 3.526783 2.465237 3.542192 2.732383 11 12 13 14 15 11 H 0.000000 12 H 1.774057 0.000000 13 H 1.746206 1.775026 0.000000 14 O 4.526821 5.160341 4.514301 0.000000 15 H 5.142993 5.727810 4.860104 0.964000 0.000000 16 H 4.872581 5.733209 5.126112 0.964001 1.536397 17 H 3.524261 2.465277 3.544632 4.525252 5.164717 16 17 16 H 0.000000 17 H 5.165444 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214281 -0.242191 -0.000524 2 6 0 -0.000048 -0.912278 0.000216 3 6 0 -1.214325 -0.242100 -0.000046 4 1 0 1.233873 0.871582 -0.000856 5 1 0 -1.233850 0.871674 -0.001323 6 6 0 2.502235 -0.918966 -0.000267 7 1 0 3.126190 -0.641236 0.880597 8 1 0 2.465096 -2.024648 -0.012064 9 1 0 3.138508 -0.621612 -0.865459 10 6 0 -2.502327 -0.918783 0.000476 11 1 0 -3.124020 -0.645630 -0.883504 12 1 0 -2.465299 -2.024392 0.017819 13 1 0 -3.140778 -0.616858 0.862385 14 8 0 0.000140 2.508865 0.000179 15 1 0 -0.000127 3.090987 0.768573 16 1 0 0.000476 3.091507 -0.767823 17 1 0 -0.000091 -2.016387 0.001094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9493360 2.0644758 1.2398104 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9477203812 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000013 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187914011707 A.U. after 9 cycles NFock= 8 Conv=0.29D-08 -V/T= 1.0087 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 0.000007143 0.000006598 0.000003477 2 6 -0.000000448 -0.000001937 0.000001680 3 6 -0.000005760 0.000006525 0.000000540 4 1 -0.000006051 -0.000013674 0.000001134 5 1 0.000004001 -0.000013446 -0.000000848 6 6 0.000003108 0.000013738 -0.000011928 7 1 -0.000003725 -0.000006761 0.000000766 8 1 0.000000686 -0.000006044 0.000002811 9 1 0.000000880 -0.000001477 0.000006774 10 6 -0.000001032 0.000009717 -0.000010507 11 1 0.000000429 -0.000004226 0.000007274 12 1 -0.000000912 -0.000003958 0.000000142 13 1 0.000001362 -0.000002186 0.000002047 14 8 0.000000444 0.000002366 -0.000003504 15 1 -0.000000100 0.000009057 -0.000001549 16 1 0.000000153 0.000006870 0.000003767 17 1 -0.000000179 -0.000001162 -0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013738 RMS 0.000005566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008244 RMS 0.000003352 Search for a local minimum. Step number 21 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.46D-08 DEPred=-7.12D-09 R= 6.26D+00 Trust test= 6.26D+00 RLast= 7.02D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00012 0.00017 0.00165 0.00502 0.00894 Eigenvalues --- 0.01563 0.01620 0.01773 0.02427 0.04320 Eigenvalues --- 0.05017 0.06225 0.06454 0.06654 0.07371 Eigenvalues --- 0.07415 0.07645 0.07754 0.11279 0.15664 Eigenvalues --- 0.15980 0.15998 0.16001 0.16002 0.16287 Eigenvalues --- 0.16826 0.18383 0.18647 0.22415 0.22474 Eigenvalues --- 0.31287 0.31684 0.31802 0.32318 0.32460 Eigenvalues --- 0.32790 0.33197 0.33427 0.37586 0.38283 Eigenvalues --- 0.41138 0.47292 0.52846 0.53717 0.54583 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.96182612D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.67177 -3.31765 1.60392 0.29864 -0.25667 Iteration 1 RMS(Cart)= 0.00094160 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62094 0.00000 0.00001 -0.00002 -0.00002 2.62093 R2 2.10505 0.00000 0.00000 0.00001 0.00001 2.10506 R3 2.74944 0.00000 0.00000 0.00000 0.00000 2.74944 R4 2.62094 0.00000 0.00000 -0.00002 -0.00002 2.62092 R5 2.08646 0.00000 0.00003 -0.00001 0.00002 2.08649 R6 2.10505 0.00000 0.00000 0.00001 0.00001 2.10506 R7 2.74944 0.00000 0.00000 0.00001 0.00001 2.74945 R8 3.87407 -0.00001 -0.00027 -0.00013 -0.00040 3.87368 R9 3.87423 -0.00001 -0.00035 -0.00013 -0.00048 3.87375 R10 2.10632 0.00000 0.00005 -0.00001 0.00004 2.10636 R11 2.09073 -0.00001 -0.00003 0.00000 -0.00003 2.09070 R12 2.10585 -0.00001 0.00002 -0.00002 0.00000 2.10585 R13 2.10646 0.00000 -0.00002 -0.00002 -0.00004 2.10642 R14 2.09072 0.00000 -0.00003 0.00000 -0.00003 2.09070 R15 2.10572 0.00000 0.00008 -0.00001 0.00008 2.10580 R16 1.82170 -0.00001 -0.00005 0.00001 -0.00004 1.82165 R17 1.82170 -0.00001 -0.00006 0.00001 -0.00005 1.82165 A1 2.09262 0.00000 0.00010 0.00003 0.00013 2.09275 A2 2.15354 0.00000 -0.00005 0.00000 -0.00005 2.15349 A3 2.03702 0.00000 -0.00005 -0.00003 -0.00008 2.03694 A4 2.13304 0.00000 0.00015 0.00000 0.00015 2.13319 A5 2.07507 0.00000 -0.00007 0.00000 -0.00008 2.07500 A6 2.07507 0.00000 -0.00007 0.00000 -0.00007 2.07500 A7 2.09264 0.00000 0.00013 0.00001 0.00014 2.09278 A8 2.15354 0.00000 -0.00005 0.00000 -0.00005 2.15349 A9 2.03701 0.00000 -0.00008 -0.00001 -0.00009 2.03692 A10 2.47825 -0.00001 -0.00041 -0.00006 -0.00047 2.47778 A11 2.47818 -0.00001 -0.00040 -0.00005 -0.00045 2.47773 A12 1.96036 0.00000 -0.00007 0.00000 -0.00007 1.96028 A13 2.02100 0.00000 0.00005 -0.00001 0.00004 2.02104 A14 1.96187 0.00000 0.00007 -0.00002 0.00005 1.96192 A15 1.85067 0.00000 0.00004 0.00000 0.00004 1.85071 A16 1.80026 0.00000 -0.00012 0.00002 -0.00011 1.80016 A17 1.85205 0.00000 0.00002 0.00002 0.00004 1.85209 A18 1.96003 0.00000 0.00017 0.00000 0.00016 1.96019 A19 2.02100 0.00000 0.00004 -0.00001 0.00003 2.02104 A20 1.96219 0.00000 -0.00017 -0.00001 -0.00018 1.96201 A21 1.85040 0.00000 0.00015 0.00002 0.00017 1.85058 A22 1.80026 0.00000 -0.00014 0.00003 -0.00011 1.80014 A23 1.85232 0.00000 -0.00006 -0.00002 -0.00009 1.85224 A24 1.29163 0.00001 0.00044 0.00007 0.00050 1.29214 A25 2.07469 0.00000 0.00028 -0.00002 0.00026 2.07495 A26 2.07383 0.00000 -0.00051 -0.00001 -0.00052 2.07332 A27 2.07447 0.00000 0.00030 -0.00002 0.00029 2.07475 A28 2.07405 0.00000 -0.00056 -0.00001 -0.00057 2.07348 A29 1.84425 0.00000 0.00009 0.00000 0.00009 1.84433 D1 0.00052 0.00000 -0.00016 -0.00002 -0.00018 0.00034 D2 -3.14102 0.00000 -0.00017 -0.00001 -0.00018 -3.14120 D3 3.14159 0.00000 -0.00017 0.00001 -0.00016 3.14143 D4 0.00005 0.00000 -0.00019 0.00003 -0.00016 -0.00011 D5 0.00076 0.00000 0.00194 -0.00028 0.00167 0.00243 D6 -3.14034 0.00000 0.00196 -0.00031 0.00165 -3.13869 D7 -2.11680 0.00000 0.00026 -0.00020 0.00006 -2.11673 D8 0.01268 0.00000 0.00030 -0.00021 0.00009 0.01277 D9 2.14530 0.00000 0.00042 -0.00021 0.00021 2.14551 D10 1.02429 0.00000 0.00025 -0.00016 0.00008 1.02437 D11 -3.12942 0.00000 0.00028 -0.00018 0.00011 -3.12931 D12 -0.99681 0.00000 0.00040 -0.00017 0.00023 -0.99657 D13 0.00047 0.00000 -0.00014 0.00002 -0.00012 0.00034 D14 3.14140 0.00000 -0.00005 0.00008 0.00003 3.14142 D15 -3.14118 0.00000 -0.00012 0.00000 -0.00012 -3.14130 D16 -0.00025 0.00000 -0.00004 0.00006 0.00003 -0.00022 D17 -0.00310 0.00000 -0.00124 0.00030 -0.00094 -0.00404 D18 3.13911 0.00000 -0.00132 0.00024 -0.00108 3.13803 D19 -2.11208 0.00000 -0.00257 -0.00019 -0.00276 -2.11483 D20 0.01678 0.00000 -0.00219 -0.00017 -0.00236 0.01441 D21 2.15003 0.00000 -0.00239 -0.00022 -0.00260 2.14743 D22 1.02888 0.00000 -0.00249 -0.00013 -0.00261 1.02626 D23 -3.12546 0.00000 -0.00211 -0.00011 -0.00222 -3.12768 D24 -0.99220 0.00000 -0.00231 -0.00015 -0.00246 -0.99466 D25 -0.00175 0.00000 -0.00220 0.00037 -0.00183 -0.00358 D26 1.99731 0.00000 -0.00166 0.00038 -0.00128 1.99603 D27 -2.00039 0.00000 -0.00179 0.00035 -0.00145 -2.00184 D28 0.00311 0.00000 0.00178 -0.00038 0.00141 0.00452 D29 -1.99622 0.00000 0.00128 -0.00039 0.00089 -1.99533 D30 2.00149 0.00000 0.00145 -0.00036 0.00109 2.00259 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003746 0.001800 NO RMS Displacement 0.000942 0.001200 YES Predicted change in Energy=-7.868991D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949670 -1.153266 0.016188 2 6 0 -0.735410 -0.484540 0.060516 3 6 0 0.478962 -1.153951 0.032764 4 1 0 -1.969353 -2.265439 -0.043528 5 1 0 0.498862 -2.266102 -0.027340 6 6 0 -3.237597 -0.477007 0.044009 7 1 0 -3.867242 -0.800978 0.904828 8 1 0 -3.200417 0.627714 0.091191 9 1 0 -3.868314 -0.727834 -0.839790 10 6 0 1.766774 -0.478389 0.077759 11 1 0 2.395637 -0.706438 -0.813873 12 1 0 1.729397 0.624890 0.151149 13 1 0 2.398380 -0.823927 0.928308 14 8 0 -0.735165 -3.900357 -0.119395 15 1 0 -0.740030 -4.522069 0.617288 16 1 0 -0.730199 -4.441718 -0.916984 17 1 0 -0.735504 0.617980 0.119957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386934 0.000000 3 C 2.428689 1.386932 0.000000 4 H 1.113949 2.169111 2.689884 0.000000 5 H 2.689909 2.169126 1.113951 2.468269 0.000000 6 C 1.454942 2.502252 3.777723 2.194219 4.143318 7 H 2.142631 3.259043 4.446861 2.577985 4.698765 8 H 2.177586 2.704498 4.088468 3.147063 4.698179 9 H 2.143568 3.268765 4.454406 2.569886 4.700912 10 C 3.777725 2.502251 1.454946 4.143296 2.194211 11 H 4.446387 3.258413 2.142593 4.698623 2.578554 12 H 4.088470 2.704501 2.177585 4.698155 3.147047 13 H 4.454882 3.269387 2.143614 4.701013 2.569299 14 O 3.006645 3.420551 3.006660 2.049862 2.049900 15 H 3.629516 4.075740 3.629301 2.653355 2.653260 16 H 3.629303 4.076124 3.629533 2.652286 2.652427 17 H 2.149949 1.104121 2.149946 3.140576 3.140586 6 7 8 9 10 6 C 0.000000 7 H 1.114639 0.000000 8 H 1.106353 1.774210 0.000000 9 H 1.114369 1.746151 1.774914 0.000000 10 C 5.004485 5.703528 5.088873 5.714747 0.000000 11 H 5.702800 6.495115 5.823652 6.264041 1.114667 12 H 5.088878 5.824388 4.930179 5.843474 1.106349 13 H 5.715468 6.265708 5.844190 6.512055 1.114341 14 O 4.243606 4.523836 5.159965 4.516691 4.243634 15 H 4.788425 4.869153 5.731540 5.128885 4.788163 16 H 4.788475 5.139555 5.728659 4.862784 4.788775 17 H 2.732258 3.526648 2.465100 3.542150 2.732251 11 12 13 14 15 11 H 0.000000 12 H 1.774142 0.000000 13 H 1.746140 1.774989 0.000000 14 O 4.526073 5.159954 4.514555 0.000000 15 H 5.141952 5.727699 4.860309 0.963977 0.000000 16 H 4.871735 5.732455 5.126551 0.963973 1.536406 17 H 3.525644 2.465108 3.543128 4.524672 5.164054 16 17 16 H 0.000000 17 H 5.164864 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214339 -0.242012 -0.000838 2 6 0 -0.000015 -0.912034 0.000194 3 6 0 -1.214350 -0.241981 -0.000318 4 1 0 1.234129 0.871761 -0.001799 5 1 0 -1.234140 0.871794 -0.001929 6 6 0 2.502228 -0.918915 -0.000131 7 1 0 3.126083 -0.640761 0.880695 8 1 0 2.465021 -2.024584 -0.011410 9 1 0 3.138710 -0.621972 -0.865309 10 6 0 -2.502257 -0.918858 0.000533 11 1 0 -3.125270 -0.644135 -0.882000 12 1 0 -2.465082 -2.024474 0.015995 13 1 0 -3.139563 -0.618512 0.863894 14 8 0 0.000048 2.508517 0.000331 15 1 0 -0.000119 3.090590 0.768734 16 1 0 0.000216 3.091111 -0.767673 17 1 0 -0.000031 -2.016155 0.001519 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9500244 2.0644902 1.2399361 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9508097396 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000014 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187913979698 A.U. after 8 cycles NFock= 7 Conv=0.88D-08 -V/T= 1.0087 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 0.000000008 0.000003492 -0.000001946 2 6 -0.000000366 0.000005183 0.000001209 3 6 0.000004658 0.000003294 0.000001921 4 1 0.000005774 -0.000009659 0.000004908 5 1 -0.000008451 -0.000007848 -0.000001165 6 6 -0.000009884 0.000000008 -0.000003479 7 1 0.000000042 0.000000054 -0.000001372 8 1 0.000001046 -0.000001694 0.000002674 9 1 0.000005180 0.000001037 0.000003341 10 6 0.000009114 -0.000003332 -0.000006256 11 1 -0.000003494 -0.000000666 0.000004519 12 1 -0.000000764 -0.000000121 0.000000318 13 1 -0.000003106 0.000003059 0.000001120 14 8 0.000000542 0.000011112 -0.000005793 15 1 -0.000000161 0.000001741 0.000002607 16 1 -0.000000083 -0.000003994 -0.000001032 17 1 -0.000000053 -0.000001666 -0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011112 RMS 0.000004211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006675 RMS 0.000002363 Search for a local minimum. Step number 22 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.20D-08 DEPred=-7.87D-09 R= 4.07D+00 Trust test= 4.07D+00 RLast= 7.66D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00012 0.00016 0.00131 0.00467 0.00895 Eigenvalues --- 0.01189 0.01571 0.01774 0.02421 0.03661 Eigenvalues --- 0.05031 0.06245 0.06628 0.06663 0.07070 Eigenvalues --- 0.07396 0.07710 0.09251 0.11449 0.15715 Eigenvalues --- 0.15983 0.15999 0.16000 0.16003 0.16259 Eigenvalues --- 0.16761 0.18382 0.18664 0.22263 0.22475 Eigenvalues --- 0.31289 0.31594 0.31748 0.32276 0.32475 Eigenvalues --- 0.32705 0.32830 0.33259 0.37594 0.38039 Eigenvalues --- 0.41069 0.47292 0.53181 0.53471 0.54586 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.18423330D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.52406 -0.53453 -0.63337 0.82835 -0.18451 Iteration 1 RMS(Cart)= 0.00044390 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 0.00000 0.00000 0.00000 0.00000 2.62092 R2 2.10506 0.00000 0.00002 0.00001 0.00002 2.10508 R3 2.74944 0.00000 0.00001 0.00000 0.00001 2.74945 R4 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R5 2.08649 0.00000 0.00000 0.00000 0.00000 2.08649 R6 2.10506 0.00000 0.00002 0.00000 0.00002 2.10508 R7 2.74945 0.00000 0.00001 0.00000 0.00001 2.74946 R8 3.87368 -0.00001 -0.00022 -0.00013 -0.00036 3.87332 R9 3.87375 -0.00001 -0.00025 -0.00013 -0.00038 3.87337 R10 2.10636 0.00000 0.00003 -0.00001 0.00001 2.10638 R11 2.09070 0.00000 -0.00002 0.00001 -0.00002 2.09069 R12 2.10585 -0.00001 -0.00003 0.00001 -0.00002 2.10583 R13 2.10642 -0.00001 -0.00004 0.00000 -0.00003 2.10638 R14 2.09070 0.00000 -0.00002 0.00001 -0.00001 2.09069 R15 2.10580 0.00000 0.00003 -0.00001 0.00003 2.10583 R16 1.82165 0.00000 -0.00002 0.00001 -0.00001 1.82164 R17 1.82165 0.00000 -0.00002 0.00001 -0.00001 1.82163 A1 2.09275 0.00000 0.00004 0.00000 0.00004 2.09279 A2 2.15349 0.00000 0.00000 0.00000 0.00000 2.15350 A3 2.03694 0.00000 -0.00004 0.00000 -0.00004 2.03690 A4 2.13319 0.00000 0.00003 0.00000 0.00003 2.13322 A5 2.07500 0.00000 -0.00002 0.00000 -0.00001 2.07498 A6 2.07500 0.00000 -0.00001 0.00000 -0.00001 2.07498 A7 2.09278 0.00000 0.00003 0.00000 0.00003 2.09281 A8 2.15349 0.00000 0.00000 0.00000 0.00000 2.15349 A9 2.03692 0.00000 -0.00003 0.00000 -0.00003 2.03689 A10 2.47778 0.00000 -0.00014 -0.00003 -0.00017 2.47761 A11 2.47773 0.00000 -0.00013 -0.00002 -0.00015 2.47758 A12 1.96028 0.00000 -0.00005 0.00003 -0.00002 1.96027 A13 2.02104 0.00000 0.00001 -0.00001 0.00000 2.02104 A14 1.96192 0.00000 0.00004 -0.00004 0.00000 1.96192 A15 1.85071 0.00000 0.00000 0.00002 0.00002 1.85072 A16 1.80016 0.00000 -0.00005 0.00001 -0.00004 1.80012 A17 1.85209 0.00000 0.00004 -0.00001 0.00003 1.85212 A18 1.96019 0.00000 0.00008 -0.00001 0.00007 1.96026 A19 2.02104 0.00000 0.00001 -0.00001 0.00000 2.02103 A20 1.96201 0.00000 -0.00008 0.00000 -0.00008 1.96194 A21 1.85058 0.00000 0.00009 0.00000 0.00009 1.85066 A22 1.80014 0.00000 -0.00005 0.00002 -0.00002 1.80012 A23 1.85224 0.00000 -0.00004 -0.00001 -0.00005 1.85218 A24 1.29214 0.00000 0.00017 0.00005 0.00022 1.29236 A25 2.07495 0.00000 0.00010 -0.00003 0.00008 2.07503 A26 2.07332 0.00000 -0.00020 0.00001 -0.00019 2.07313 A27 2.07475 0.00000 0.00012 -0.00003 0.00009 2.07484 A28 2.07348 0.00000 -0.00022 0.00001 -0.00021 2.07327 A29 1.84433 0.00000 0.00004 0.00000 0.00003 1.84436 D1 0.00034 0.00000 -0.00011 0.00002 -0.00009 0.00025 D2 -3.14120 0.00000 -0.00012 0.00002 -0.00010 -3.14130 D3 3.14143 0.00000 -0.00010 0.00001 -0.00009 3.14133 D4 -0.00011 0.00000 -0.00011 0.00001 -0.00010 -0.00021 D5 0.00243 0.00000 0.00051 -0.00008 0.00043 0.00285 D6 -3.13869 0.00000 0.00050 -0.00007 0.00043 -3.13826 D7 -2.11673 0.00000 0.00025 -0.00043 -0.00019 -2.11692 D8 0.01277 0.00000 0.00021 -0.00039 -0.00018 0.01259 D9 2.14551 0.00000 0.00032 -0.00045 -0.00013 2.14538 D10 1.02437 0.00000 0.00025 -0.00044 -0.00019 1.02418 D11 -3.12931 0.00000 0.00022 -0.00040 -0.00018 -3.12949 D12 -0.99657 0.00000 0.00032 -0.00045 -0.00013 -0.99671 D13 0.00034 0.00000 -0.00002 0.00001 -0.00001 0.00034 D14 3.14142 0.00000 0.00003 -0.00001 0.00002 3.14145 D15 -3.14130 0.00000 -0.00001 0.00001 0.00000 -3.14130 D16 -0.00022 0.00000 0.00004 -0.00002 0.00003 -0.00020 D17 -0.00404 0.00000 -0.00021 0.00001 -0.00019 -0.00424 D18 3.13803 0.00000 -0.00025 0.00003 -0.00022 3.13781 D19 -2.11483 0.00000 -0.00124 0.00004 -0.00121 -2.11604 D20 0.01441 0.00000 -0.00106 0.00003 -0.00103 0.01338 D21 2.14743 0.00000 -0.00118 0.00001 -0.00117 2.14626 D22 1.02626 0.00000 -0.00119 0.00001 -0.00118 1.02508 D23 -3.12768 0.00000 -0.00101 0.00000 -0.00101 -3.12868 D24 -0.99466 0.00000 -0.00113 -0.00001 -0.00114 -0.99580 D25 -0.00358 0.00000 -0.00051 0.00008 -0.00043 -0.00401 D26 1.99603 0.00000 -0.00030 0.00007 -0.00023 1.99580 D27 -2.00184 0.00000 -0.00035 0.00004 -0.00031 -2.00215 D28 0.00452 0.00000 0.00033 -0.00004 0.00030 0.00482 D29 -1.99533 0.00000 0.00014 -0.00003 0.00011 -1.99522 D30 2.00259 0.00000 0.00020 0.00000 0.00020 2.00279 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-5.252350D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949679 -1.153314 0.016123 2 6 0 -0.735410 -0.484608 0.060472 3 6 0 0.478971 -1.153999 0.032641 4 1 0 -1.969421 -2.265488 -0.043766 5 1 0 0.498920 -2.266155 -0.027542 6 6 0 -3.237602 -0.477044 0.044143 7 1 0 -3.867255 -0.801301 0.904858 8 1 0 -3.200412 0.627653 0.091674 9 1 0 -3.868324 -0.727619 -0.839711 10 6 0 1.766778 -0.478422 0.077682 11 1 0 2.396165 -0.707306 -0.813343 12 1 0 1.729386 0.624912 0.150152 13 1 0 2.397870 -0.823235 0.928925 14 8 0 -0.735161 -3.900126 -0.119418 15 1 0 -0.740044 -4.521881 0.617219 16 1 0 -0.730168 -4.441406 -0.917054 17 1 0 -0.735503 0.617909 0.119992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386933 0.000000 3 C 2.428706 1.386932 0.000000 4 H 1.113961 2.169144 2.689958 0.000000 5 H 2.689974 2.169153 1.113962 2.468394 0.000000 6 C 1.454947 2.502257 3.777740 2.194207 4.143387 7 H 2.142630 3.259101 4.446892 2.577888 4.698793 8 H 2.177587 2.704502 4.088475 3.147054 4.698233 9 H 2.143564 3.268721 4.454411 2.569903 4.701014 10 C 3.777739 2.502254 1.454949 4.143372 2.194202 11 H 4.446717 3.258820 2.142628 4.698779 2.578183 12 H 4.088468 2.704495 2.177583 4.698212 3.147045 13 H 4.454586 3.268993 2.143572 4.701005 2.569602 14 O 3.006394 3.420253 3.006403 2.049674 2.049698 15 H 3.629295 4.075483 3.629099 2.653220 2.653120 16 H 3.628991 4.075762 3.629185 2.651980 2.652095 17 H 2.149940 1.104123 2.149939 3.140598 3.140604 6 7 8 9 10 6 C 0.000000 7 H 1.114646 0.000000 8 H 1.106344 1.774220 0.000000 9 H 1.114360 1.746125 1.774922 0.000000 10 C 5.004492 5.703577 5.088867 5.714725 0.000000 11 H 5.703300 6.495497 5.824332 6.264577 1.114649 12 H 5.088862 5.824608 4.930145 5.843247 1.106344 13 H 5.715000 6.265209 5.843528 6.511713 1.114355 14 O 4.243401 4.523480 5.159729 4.516673 4.243419 15 H 4.788206 4.868769 5.731257 5.128860 4.787986 16 H 4.788245 5.139168 5.728437 4.862738 4.788474 17 H 2.732247 3.526761 2.465091 3.542040 2.732241 11 12 13 14 15 11 H 0.000000 12 H 1.774182 0.000000 13 H 1.746121 1.774962 0.000000 14 O 4.525576 5.159713 4.514661 0.000000 15 H 5.141332 5.727627 4.860416 0.963969 0.000000 16 H 4.871162 5.732008 5.126735 0.963966 1.536413 17 H 3.526280 2.465083 3.542498 4.524375 5.163788 16 17 16 H 0.000000 17 H 5.164510 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214349 -0.241946 -0.000926 2 6 0 -0.000010 -0.911956 0.000156 3 6 0 -1.214357 -0.241925 -0.000381 4 1 0 1.234194 0.871837 -0.002036 5 1 0 -1.234200 0.871859 -0.002047 6 6 0 2.502237 -0.918863 -0.000079 7 1 0 3.126131 -0.640434 0.880642 8 1 0 2.465024 -2.024527 -0.011031 9 1 0 3.138694 -0.622146 -0.865341 10 6 0 -2.502255 -0.918827 0.000546 11 1 0 -3.125828 -0.643287 -0.881314 12 1 0 -2.465052 -2.024450 0.015060 13 1 0 -3.139023 -0.619264 0.864592 14 8 0 0.000031 2.508296 0.000371 15 1 0 -0.000095 3.090398 0.768743 16 1 0 0.000143 3.090828 -0.767670 17 1 0 -0.000020 -2.016078 0.001536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9504683 2.0644788 1.2400100 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9526447441 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000007 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187913969478 A.U. after 8 cycles NFock= 7 Conv=0.40D-08 -V/T= 1.0087 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 -0.000003931 0.000001556 -0.000001779 2 6 -0.000000742 0.000004235 0.000000518 3 6 0.000006528 0.000000973 -0.000001003 4 1 0.000009523 -0.000003875 0.000005986 5 1 -0.000011178 -0.000002654 0.000000291 6 6 -0.000007128 -0.000006736 0.000003984 7 1 0.000001883 0.000002390 -0.000002652 8 1 0.000000432 0.000001323 0.000001336 9 1 0.000003636 0.000002245 -0.000001670 10 6 0.000006498 -0.000006874 -0.000001576 11 1 -0.000002469 0.000000403 0.000001336 12 1 0.000000040 0.000001805 -0.000000323 13 1 -0.000003284 0.000004126 0.000001341 14 8 0.000000543 0.000011936 -0.000007690 15 1 -0.000000166 -0.000001343 0.000004338 16 1 -0.000000150 -0.000007838 -0.000002025 17 1 -0.000000034 -0.000001671 -0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011936 RMS 0.000004282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007412 RMS 0.000002422 Search for a local minimum. Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.02D-08 DEPred=-5.25D-09 R= 1.95D+00 Trust test= 1.95D+00 RLast= 3.04D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00012 0.00017 0.00083 0.00465 0.00830 Eigenvalues --- 0.00971 0.01579 0.01775 0.02420 0.03094 Eigenvalues --- 0.05023 0.06165 0.06510 0.06661 0.06915 Eigenvalues --- 0.07382 0.07709 0.09569 0.12093 0.15638 Eigenvalues --- 0.15984 0.15995 0.16001 0.16003 0.16175 Eigenvalues --- 0.16717 0.18371 0.18416 0.22243 0.22477 Eigenvalues --- 0.31278 0.31576 0.31764 0.32008 0.32418 Eigenvalues --- 0.32777 0.32800 0.33244 0.37584 0.37631 Eigenvalues --- 0.40951 0.47293 0.53233 0.53881 0.54570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.30982059D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.82945 -2.11863 0.07242 0.45493 -0.23817 Iteration 1 RMS(Cart)= 0.00056818 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00000 0.00000 -0.00001 0.00000 2.62092 R2 2.10508 0.00000 0.00004 0.00000 0.00004 2.10512 R3 2.74945 0.00000 0.00002 -0.00001 0.00001 2.74946 R4 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R5 2.08649 0.00000 -0.00001 0.00000 -0.00001 2.08648 R6 2.10508 0.00000 0.00003 0.00000 0.00003 2.10511 R7 2.74946 0.00000 0.00001 0.00000 0.00001 2.74946 R8 3.87332 0.00000 -0.00048 -0.00011 -0.00058 3.87274 R9 3.87337 0.00000 -0.00049 -0.00012 -0.00061 3.87276 R10 2.10638 0.00000 0.00000 -0.00001 -0.00001 2.10636 R11 2.09069 0.00000 -0.00002 0.00001 -0.00001 2.09068 R12 2.10583 0.00000 -0.00004 0.00002 -0.00001 2.10582 R13 2.10638 0.00000 -0.00005 0.00001 -0.00004 2.10634 R14 2.09069 0.00000 -0.00001 0.00001 0.00000 2.09069 R15 2.10583 0.00000 0.00001 0.00000 0.00001 2.10584 R16 1.82164 0.00000 -0.00001 0.00001 0.00000 1.82164 R17 1.82163 0.00001 0.00000 0.00001 0.00001 1.82164 A1 2.09279 0.00000 0.00002 0.00000 0.00002 2.09281 A2 2.15350 0.00000 0.00002 -0.00001 0.00001 2.15351 A3 2.03690 0.00000 -0.00004 0.00001 -0.00003 2.03687 A4 2.13322 0.00000 -0.00001 0.00000 -0.00001 2.13321 A5 2.07498 0.00000 0.00001 0.00000 0.00000 2.07499 A6 2.07498 0.00000 0.00001 0.00000 0.00001 2.07499 A7 2.09281 0.00000 0.00000 0.00000 -0.00001 2.09280 A8 2.15349 0.00000 0.00002 -0.00001 0.00002 2.15351 A9 2.03689 0.00000 -0.00002 0.00001 -0.00001 2.03688 A10 2.47761 0.00001 -0.00011 -0.00002 -0.00013 2.47748 A11 2.47758 0.00001 -0.00008 -0.00001 -0.00009 2.47748 A12 1.96027 0.00000 0.00000 0.00003 0.00003 1.96030 A13 2.02104 0.00000 -0.00001 0.00000 -0.00001 2.02103 A14 1.96192 0.00000 -0.00003 -0.00002 -0.00006 1.96187 A15 1.85072 0.00000 0.00002 0.00002 0.00003 1.85076 A16 1.80012 0.00000 -0.00001 0.00001 0.00000 1.80012 A17 1.85212 0.00000 0.00004 -0.00003 0.00001 1.85213 A18 1.96026 0.00000 0.00005 0.00000 0.00005 1.96031 A19 2.02103 0.00000 -0.00002 0.00000 -0.00001 2.02102 A20 1.96194 0.00000 -0.00007 0.00000 -0.00008 1.96186 A21 1.85066 0.00000 0.00009 0.00000 0.00009 1.85075 A22 1.80012 0.00000 0.00001 0.00001 0.00002 1.80014 A23 1.85218 0.00000 -0.00006 -0.00001 -0.00007 1.85211 A24 1.29236 0.00000 0.00019 0.00004 0.00022 1.29258 A25 2.07503 0.00000 0.00008 -0.00005 0.00003 2.07506 A26 2.07313 0.00000 -0.00017 0.00004 -0.00013 2.07300 A27 2.07484 0.00000 0.00009 -0.00005 0.00004 2.07488 A28 2.07327 0.00000 -0.00018 0.00004 -0.00014 2.07313 A29 1.84436 0.00000 0.00002 -0.00001 0.00001 1.84437 D1 0.00025 0.00000 -0.00010 0.00001 -0.00009 0.00016 D2 -3.14130 0.00000 -0.00010 0.00001 -0.00009 -3.14139 D3 3.14133 0.00000 -0.00011 0.00007 -0.00004 3.14129 D4 -0.00021 0.00000 -0.00012 0.00007 -0.00004 -0.00026 D5 0.00285 0.00000 0.00016 -0.00024 -0.00008 0.00277 D6 -3.13826 0.00000 0.00017 -0.00029 -0.00013 -3.13839 D7 -2.11692 0.00000 -0.00051 -0.00036 -0.00087 -2.11778 D8 0.01259 0.00000 -0.00049 -0.00032 -0.00081 0.01179 D9 2.14538 0.00000 -0.00047 -0.00038 -0.00085 2.14453 D10 1.02418 0.00000 -0.00052 -0.00030 -0.00082 1.02336 D11 -3.12949 0.00000 -0.00050 -0.00026 -0.00076 -3.13026 D12 -0.99671 0.00000 -0.00048 -0.00032 -0.00080 -0.99751 D13 0.00034 0.00000 0.00005 -0.00003 0.00002 0.00036 D14 3.14145 0.00000 0.00005 0.00003 0.00008 3.14152 D15 -3.14130 0.00000 0.00006 -0.00003 0.00003 -3.14128 D16 -0.00020 0.00000 0.00006 0.00002 0.00008 -0.00011 D17 -0.00424 0.00000 -0.00005 0.00029 0.00024 -0.00400 D18 3.13781 0.00000 -0.00005 0.00024 0.00019 3.13799 D19 -2.11604 0.00000 -0.00107 -0.00016 -0.00123 -2.11727 D20 0.01338 0.00000 -0.00092 -0.00016 -0.00107 0.01231 D21 2.14626 0.00000 -0.00107 -0.00017 -0.00124 2.14502 D22 1.02508 0.00000 -0.00107 -0.00010 -0.00117 1.02391 D23 -3.12868 0.00000 -0.00092 -0.00010 -0.00102 -3.12970 D24 -0.99580 0.00000 -0.00107 -0.00011 -0.00119 -0.99699 D25 -0.00401 0.00000 -0.00012 0.00031 0.00019 -0.00382 D26 1.99580 0.00000 0.00007 0.00027 0.00034 1.99615 D27 -2.00215 0.00000 -0.00001 0.00025 0.00024 -2.00191 D28 0.00482 0.00000 0.00006 -0.00034 -0.00028 0.00454 D29 -1.99522 0.00000 -0.00011 -0.00030 -0.00042 -1.99564 D30 2.00279 0.00000 -0.00003 -0.00028 -0.00031 2.00247 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002348 0.001800 NO RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-5.216829D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949672 -1.153366 0.016228 2 6 0 -0.735409 -0.484645 0.060420 3 6 0 0.478968 -1.154043 0.032574 4 1 0 -1.969427 -2.265561 -0.043625 5 1 0 0.498902 -2.266221 -0.027512 6 6 0 -3.237615 -0.477123 0.044317 7 1 0 -3.867555 -0.801959 0.904594 8 1 0 -3.200435 0.627538 0.092569 9 1 0 -3.868018 -0.727138 -0.839915 10 6 0 1.766795 -0.478490 0.077546 11 1 0 2.396677 -0.708374 -0.812843 12 1 0 1.729418 0.624916 0.148909 13 1 0 2.397347 -0.822427 0.929553 14 8 0 -0.735160 -3.899799 -0.119450 15 1 0 -0.740016 -4.521699 0.617065 16 1 0 -0.730187 -4.440915 -0.917202 17 1 0 -0.735503 0.617875 0.119817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386931 0.000000 3 C 2.428696 1.386932 0.000000 4 H 1.113980 2.169168 2.689967 0.000000 5 H 2.689959 2.169163 1.113979 2.468382 0.000000 6 C 1.454954 2.502269 3.777744 2.194208 4.143379 7 H 2.142651 3.259396 4.447094 2.577623 4.698812 8 H 2.177580 2.704504 4.088476 3.147055 4.698229 9 H 2.143525 3.268432 4.454186 2.570111 4.700933 10 C 3.777744 2.502270 1.454954 4.143388 2.194213 11 H 4.447037 3.259234 2.142652 4.698872 2.577825 12 H 4.088472 2.704501 2.177580 4.698232 3.147057 13 H 4.454241 3.268585 2.143529 4.700897 2.569943 14 O 3.006051 3.419887 3.006060 2.049365 2.049375 15 H 3.629041 4.075252 3.628865 2.652946 2.652843 16 H 3.628555 4.075272 3.628727 2.651606 2.651698 17 H 2.149938 1.104119 2.149940 3.140619 3.140616 6 7 8 9 10 6 C 0.000000 7 H 1.114639 0.000000 8 H 1.106339 1.774231 0.000000 9 H 1.114353 1.746113 1.774919 0.000000 10 C 5.004520 5.703906 5.088899 5.714427 0.000000 11 H 5.703810 6.496073 5.825126 6.264782 1.114626 12 H 5.088894 5.825216 4.930176 5.842698 1.106343 13 H 5.714515 6.264986 5.842782 6.511137 1.114363 14 O 4.243090 4.522961 5.159390 4.516596 4.243105 15 H 4.787968 4.868330 5.730916 5.128926 4.787767 16 H 4.787835 5.138484 5.728086 4.862519 4.788032 17 H 2.732267 3.527259 2.465102 3.541581 2.732270 11 12 13 14 15 11 H 0.000000 12 H 1.774222 0.000000 13 H 1.746125 1.774919 0.000000 14 O 4.524864 5.159381 4.514779 0.000000 15 H 5.140518 5.727558 4.860587 0.963970 0.000000 16 H 4.870321 5.731395 5.126931 0.963970 1.536423 17 H 3.526945 2.465103 3.541877 4.524005 5.163574 16 17 16 H 0.000000 17 H 5.163990 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214343 -0.241881 -0.000884 2 6 0 -0.000009 -0.911898 0.000092 3 6 0 -1.214353 -0.241861 -0.000381 4 1 0 1.234200 0.871922 -0.001939 5 1 0 -1.234182 0.871940 -0.001928 6 6 0 2.502251 -0.918774 -0.000049 7 1 0 3.126481 -0.639758 0.880239 8 1 0 2.465043 -2.024439 -0.010297 9 1 0 3.138344 -0.622581 -0.865749 10 6 0 -2.502270 -0.918735 0.000535 11 1 0 -3.126390 -0.642215 -0.880602 12 1 0 -2.465073 -2.024372 0.013918 13 1 0 -3.138456 -0.620103 0.865341 14 8 0 0.000030 2.507989 0.000370 15 1 0 -0.000081 3.090228 0.768637 16 1 0 0.000120 3.090377 -0.767786 17 1 0 -0.000017 -2.016017 0.001330 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9510857 2.0644660 1.2401144 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9552605027 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187913954971 A.U. after 8 cycles NFock= 7 Conv=0.53D-08 -V/T= 1.0087 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 -0.000009902 -0.000002641 -0.000004518 2 6 0.000000553 0.000002459 0.000000130 3 6 0.000008738 -0.000002179 0.000000078 4 1 0.000010467 0.000004594 0.000007419 5 1 -0.000009681 0.000004507 0.000001045 6 6 0.000000883 -0.000010045 0.000012541 7 1 0.000001605 0.000002766 -0.000002867 8 1 -0.000000964 0.000003834 -0.000001060 9 1 -0.000000142 0.000003214 -0.000006995 10 6 -0.000002163 -0.000006242 0.000001160 11 1 0.000001083 0.000000762 -0.000001797 12 1 0.000000894 0.000002303 -0.000001637 13 1 -0.000001659 0.000002927 0.000001914 14 8 0.000000477 0.000006081 -0.000011013 15 1 -0.000000158 -0.000002742 0.000005188 16 1 -0.000000174 -0.000009320 -0.000000594 17 1 0.000000141 -0.000000276 0.000001006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012541 RMS 0.000004896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008033 RMS 0.000002733 Search for a local minimum. Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.45D-08 DEPred=-5.22D-09 R= 2.78D+00 Trust test= 2.78D+00 RLast= 3.69D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00012 0.00017 0.00050 0.00485 0.00700 Eigenvalues --- 0.00975 0.01577 0.01775 0.02424 0.02721 Eigenvalues --- 0.05004 0.06125 0.06351 0.06661 0.06928 Eigenvalues --- 0.07336 0.07710 0.08411 0.11624 0.15491 Eigenvalues --- 0.15978 0.15994 0.16001 0.16007 0.16280 Eigenvalues --- 0.16747 0.18376 0.18804 0.22384 0.22465 Eigenvalues --- 0.31280 0.31613 0.31743 0.32092 0.32418 Eigenvalues --- 0.32785 0.33234 0.33894 0.37601 0.38204 Eigenvalues --- 0.40925 0.47299 0.53039 0.54113 0.54613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.55154811D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.57366 -1.87195 -0.15959 0.71070 -0.25284 Iteration 1 RMS(Cart)= 0.00077071 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R2 2.10512 0.00000 0.00004 0.00000 0.00003 2.10515 R3 2.74946 0.00000 0.00002 -0.00001 0.00001 2.74947 R4 2.62092 0.00000 0.00001 0.00000 0.00000 2.62093 R5 2.08648 0.00000 -0.00001 0.00000 -0.00001 2.08647 R6 2.10511 0.00000 0.00003 0.00000 0.00003 2.10514 R7 2.74946 0.00000 0.00001 -0.00001 0.00000 2.74946 R8 3.87274 0.00000 -0.00059 -0.00003 -0.00063 3.87211 R9 3.87276 0.00000 -0.00061 -0.00006 -0.00067 3.87209 R10 2.10636 0.00000 -0.00005 0.00000 -0.00005 2.10631 R11 2.09068 0.00000 0.00000 0.00000 0.00001 2.09068 R12 2.10582 0.00000 0.00000 0.00002 0.00002 2.10584 R13 2.10634 0.00000 -0.00003 0.00000 -0.00003 2.10631 R14 2.09069 0.00000 0.00001 0.00000 0.00001 2.09070 R15 2.10584 0.00000 -0.00001 0.00001 0.00000 2.10584 R16 1.82164 0.00001 0.00003 0.00000 0.00003 1.82167 R17 1.82164 0.00001 0.00004 0.00000 0.00004 1.82168 A1 2.09281 0.00000 -0.00001 -0.00002 -0.00002 2.09279 A2 2.15351 0.00000 0.00002 0.00000 0.00002 2.15352 A3 2.03687 0.00000 -0.00001 0.00002 0.00001 2.03688 A4 2.13321 0.00000 -0.00005 0.00000 -0.00005 2.13316 A5 2.07499 0.00000 0.00002 0.00000 0.00002 2.07501 A6 2.07499 0.00000 0.00002 0.00000 0.00002 2.07501 A7 2.09280 0.00000 -0.00004 -0.00001 -0.00004 2.09276 A8 2.15351 0.00000 0.00003 0.00000 0.00002 2.15353 A9 2.03688 0.00000 0.00001 0.00001 0.00002 2.03690 A10 2.47748 0.00001 -0.00005 0.00001 -0.00004 2.47744 A11 2.47748 0.00001 -0.00001 0.00001 0.00000 2.47748 A12 1.96030 0.00000 0.00011 0.00002 0.00013 1.96042 A13 2.02103 0.00000 -0.00003 0.00001 -0.00002 2.02101 A14 1.96187 0.00000 -0.00013 -0.00001 -0.00014 1.96173 A15 1.85076 0.00000 0.00005 0.00002 0.00007 1.85082 A16 1.80012 0.00000 0.00005 -0.00001 0.00005 1.80017 A17 1.85213 0.00000 -0.00004 -0.00004 -0.00008 1.85206 A18 1.96031 0.00000 0.00001 0.00003 0.00004 1.96036 A19 2.02102 0.00000 -0.00003 0.00001 -0.00002 2.02101 A20 1.96186 0.00000 -0.00003 -0.00002 -0.00005 1.96181 A21 1.85075 0.00000 0.00005 0.00000 0.00005 1.85080 A22 1.80014 0.00000 0.00008 -0.00002 0.00007 1.80021 A23 1.85211 0.00000 -0.00007 -0.00001 -0.00008 1.85203 A24 1.29258 -0.00001 0.00016 0.00000 0.00016 1.29274 A25 2.07506 0.00000 0.00001 -0.00004 -0.00003 2.07502 A26 2.07300 0.00001 -0.00006 0.00004 -0.00002 2.07298 A27 2.07488 0.00000 0.00002 -0.00003 -0.00002 2.07487 A28 2.07313 0.00001 -0.00006 0.00004 -0.00002 2.07310 A29 1.84437 0.00000 -0.00003 0.00000 -0.00003 1.84435 D1 0.00016 0.00000 -0.00003 0.00002 -0.00001 0.00015 D2 -3.14139 0.00000 -0.00002 0.00002 0.00000 -3.14139 D3 3.14129 0.00000 0.00005 -0.00002 0.00003 3.14132 D4 -0.00026 0.00000 0.00005 -0.00002 0.00004 -0.00022 D5 0.00277 0.00000 -0.00057 -0.00015 -0.00071 0.00206 D6 -3.13839 0.00000 -0.00063 -0.00011 -0.00075 -3.13914 D7 -2.11778 0.00000 -0.00164 -0.00023 -0.00187 -2.11966 D8 0.01179 0.00000 -0.00151 -0.00018 -0.00169 0.01010 D9 2.14453 0.00000 -0.00169 -0.00024 -0.00192 2.14261 D10 1.02336 0.00000 -0.00156 -0.00027 -0.00184 1.02152 D11 -3.13026 0.00000 -0.00144 -0.00022 -0.00165 -3.13191 D12 -0.99751 0.00000 -0.00161 -0.00027 -0.00189 -0.99940 D13 0.00036 0.00000 0.00007 -0.00002 0.00005 0.00041 D14 3.14152 0.00000 0.00009 -0.00004 0.00005 3.14157 D15 -3.14128 0.00000 0.00006 -0.00002 0.00004 -3.14124 D16 -0.00011 0.00000 0.00008 -0.00004 0.00004 -0.00007 D17 -0.00400 0.00000 0.00047 0.00015 0.00062 -0.00338 D18 3.13799 0.00000 0.00045 0.00017 0.00062 3.13861 D19 -2.11727 0.00000 -0.00064 -0.00033 -0.00097 -2.11824 D20 0.01231 0.00000 -0.00059 -0.00029 -0.00088 0.01143 D21 2.14502 0.00000 -0.00073 -0.00031 -0.00104 2.14397 D22 1.02391 0.00000 -0.00062 -0.00035 -0.00097 1.02294 D23 -3.12970 0.00000 -0.00057 -0.00031 -0.00088 -3.13058 D24 -0.99699 0.00000 -0.00071 -0.00033 -0.00104 -0.99803 D25 -0.00382 0.00000 0.00070 0.00017 0.00088 -0.00294 D26 1.99615 0.00000 0.00080 0.00014 0.00094 1.99708 D27 -2.00191 0.00000 0.00070 0.00013 0.00083 -2.00108 D28 0.00454 0.00000 -0.00065 -0.00018 -0.00082 0.00372 D29 -1.99564 0.00000 -0.00073 -0.00013 -0.00086 -1.99650 D30 2.00247 0.00000 -0.00063 -0.00013 -0.00077 2.00171 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002915 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-5.460371D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949659 -1.153416 0.016519 2 6 0 -0.735408 -0.484649 0.060399 3 6 0 0.478955 -1.154079 0.032611 4 1 0 -1.969366 -2.265647 -0.043031 5 1 0 0.498813 -2.266288 -0.027216 6 6 0 -3.237631 -0.477217 0.044516 7 1 0 -3.868327 -0.803126 0.903800 8 1 0 -3.200474 0.627388 0.094111 9 1 0 -3.867218 -0.726092 -0.840633 10 6 0 1.766812 -0.478569 0.077317 11 1 0 2.397030 -0.709439 -0.812559 12 1 0 1.729470 0.624917 0.147551 13 1 0 2.396954 -0.821602 0.929993 14 8 0 -0.735153 -3.899482 -0.119425 15 1 0 -0.739923 -4.521600 0.616927 16 1 0 -0.730262 -4.440408 -0.917330 17 1 0 -0.735501 0.617881 0.119496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386932 0.000000 3 C 2.428667 1.386934 0.000000 4 H 1.113998 2.169171 2.689903 0.000000 5 H 2.689872 2.169151 1.113994 2.468229 0.000000 6 C 1.454957 2.502284 3.777737 2.194229 4.143300 7 H 2.142722 3.260052 4.447584 2.577113 4.698888 8 H 2.177572 2.704498 4.088472 3.147076 4.698170 9 H 2.143443 3.267780 4.453644 2.570650 4.700646 10 C 3.777734 2.502285 1.454954 4.143327 2.194240 11 H 4.447268 3.259563 2.142669 4.698869 2.577552 12 H 4.088475 2.704506 2.177573 4.698198 3.147082 13 H 4.453940 3.268245 2.143492 4.700723 2.570274 14 O 3.005726 3.419565 3.005730 2.049033 2.049023 15 H 3.628858 4.075134 3.628675 2.652621 2.652511 16 H 3.628128 4.074801 3.628298 2.651294 2.651362 17 H 2.149948 1.104112 2.149952 3.140632 3.140618 6 7 8 9 10 6 C 0.000000 7 H 1.114613 0.000000 8 H 1.106342 1.774259 0.000000 9 H 1.114365 1.746134 1.774881 0.000000 10 C 5.004551 5.704666 5.088944 5.713685 0.000000 11 H 5.704201 6.496874 5.825908 6.264333 1.114610 12 H 5.088949 5.826367 4.930234 5.841630 1.106349 13 H 5.714125 6.265364 5.842044 6.510307 1.114364 14 O 4.242779 4.522300 5.159066 4.516678 4.242780 15 H 4.787821 4.867880 5.730595 5.129360 4.787588 16 H 4.787372 5.137489 5.727784 4.862357 4.787574 17 H 2.732310 3.528313 2.465122 3.540588 2.732316 11 12 13 14 15 11 H 0.000000 12 H 1.774247 0.000000 13 H 1.746159 1.774872 0.000000 14 O 4.524088 5.159053 4.514944 0.000000 15 H 5.139696 5.727552 4.860863 0.963985 0.000000 16 H 4.869400 5.730773 5.127166 0.963989 1.536434 17 H 3.527499 2.465140 3.541369 4.523677 5.163498 16 17 16 H 0.000000 17 H 5.163459 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214331 -0.241819 -0.000710 2 6 0 -0.000003 -0.911873 0.000051 3 6 0 -1.214336 -0.241813 -0.000279 4 1 0 1.234131 0.872003 -0.001474 5 1 0 -1.234098 0.872005 -0.001576 6 6 0 2.502272 -0.918655 -0.000052 7 1 0 3.127329 -0.638503 0.879255 8 1 0 2.465085 -2.024337 -0.008940 9 1 0 3.137489 -0.623559 -0.866785 10 6 0 -2.502279 -0.918639 0.000477 11 1 0 -3.126805 -0.641175 -0.880054 12 1 0 -2.465101 -2.024295 0.012738 13 1 0 -3.137996 -0.620938 0.865952 14 8 0 0.000009 2.507691 0.000318 15 1 0 -0.000132 3.090165 0.768428 16 1 0 0.000122 3.089888 -0.768006 17 1 0 -0.000003 -2.015985 0.001001 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9516782 2.0644599 1.2402174 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9578007967 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000015 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187913937726 A.U. after 9 cycles NFock= 8 Conv=0.31D-08 -V/T= 1.0087 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 -0.000011862 -0.000004825 -0.000000769 2 6 0.000000882 -0.000000988 0.000000174 3 6 0.000006113 -0.000004167 -0.000001929 4 1 0.000006943 0.000012390 0.000006097 5 1 -0.000003897 0.000010473 0.000002880 6 6 0.000009551 -0.000006025 0.000011570 7 1 0.000000157 0.000000042 -0.000002121 8 1 -0.000001974 0.000003045 -0.000002557 9 1 -0.000003822 0.000003080 -0.000007361 10 6 -0.000009491 0.000000168 0.000001518 11 1 0.000004396 -0.000000345 -0.000001686 12 1 0.000001343 0.000000836 -0.000002500 13 1 0.000001560 -0.000000078 0.000002167 14 8 0.000000284 -0.000007788 -0.000014752 15 1 -0.000000143 -0.000000249 0.000003829 16 1 -0.000000139 -0.000006642 0.000003874 17 1 0.000000098 0.000001075 0.000001566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014752 RMS 0.000005327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007414 RMS 0.000002847 Search for a local minimum. Step number 25 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.72D-08 DEPred=-5.46D-09 R= 3.16D+00 Trust test= 3.16D+00 RLast= 5.69D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00012 0.00015 0.00033 0.00482 0.00642 Eigenvalues --- 0.01029 0.01591 0.01775 0.02431 0.02693 Eigenvalues --- 0.04862 0.05267 0.06580 0.06663 0.06897 Eigenvalues --- 0.07295 0.07691 0.07748 0.11253 0.15707 Eigenvalues --- 0.15970 0.15994 0.16001 0.16011 0.16381 Eigenvalues --- 0.16761 0.18376 0.18954 0.22267 0.22484 Eigenvalues --- 0.31291 0.31572 0.31721 0.32181 0.32413 Eigenvalues --- 0.32780 0.33226 0.33954 0.37610 0.38524 Eigenvalues --- 0.40867 0.47300 0.52602 0.54068 0.54652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.64171856D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.20555 -1.35605 -0.86855 1.32307 -0.30403 Iteration 1 RMS(Cart)= 0.00087395 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62092 0.00000 0.00000 0.00001 0.00001 2.62093 R2 2.10515 0.00000 0.00002 0.00000 0.00002 2.10517 R3 2.74947 0.00000 0.00000 0.00000 0.00000 2.74947 R4 2.62093 0.00000 0.00000 0.00001 0.00001 2.62093 R5 2.08647 0.00000 -0.00001 0.00000 -0.00001 2.08646 R6 2.10514 0.00000 0.00001 0.00000 0.00002 2.10516 R7 2.74946 0.00000 -0.00001 0.00000 0.00000 2.74946 R8 3.87211 0.00001 -0.00043 0.00003 -0.00039 3.87172 R9 3.87209 0.00001 -0.00047 0.00002 -0.00045 3.87164 R10 2.10631 0.00000 -0.00006 0.00000 -0.00006 2.10625 R11 2.09068 0.00000 0.00002 0.00000 0.00001 2.09070 R12 2.10584 0.00001 0.00005 0.00000 0.00005 2.10589 R13 2.10631 0.00000 -0.00001 -0.00001 -0.00002 2.10629 R14 2.09070 0.00000 0.00002 0.00000 0.00001 2.09071 R15 2.10584 0.00000 0.00000 0.00001 0.00001 2.10586 R16 1.82167 0.00000 0.00004 0.00000 0.00004 1.82171 R17 1.82168 0.00000 0.00004 0.00000 0.00004 1.82171 A1 2.09279 0.00000 -0.00003 -0.00001 -0.00004 2.09275 A2 2.15352 0.00000 0.00000 0.00001 0.00001 2.15353 A3 2.03688 0.00000 0.00003 0.00000 0.00003 2.03691 A4 2.13316 0.00000 -0.00004 0.00000 -0.00004 2.13312 A5 2.07501 0.00000 0.00002 0.00000 0.00002 2.07503 A6 2.07501 0.00000 0.00002 0.00000 0.00002 2.07503 A7 2.09276 0.00000 -0.00004 0.00000 -0.00004 2.09271 A8 2.15353 0.00000 0.00001 0.00000 0.00001 2.15354 A9 2.03690 0.00000 0.00003 0.00000 0.00003 2.03693 A10 2.47744 0.00001 0.00000 0.00002 0.00002 2.47746 A11 2.47748 0.00001 0.00003 0.00002 0.00004 2.47752 A12 1.96042 0.00000 0.00014 0.00001 0.00015 1.96058 A13 2.02101 0.00000 -0.00001 0.00001 -0.00001 2.02100 A14 1.96173 0.00000 -0.00014 0.00000 -0.00014 1.96159 A15 1.85082 0.00000 0.00007 0.00002 0.00009 1.85092 A16 1.80017 0.00000 0.00006 -0.00001 0.00005 1.80022 A17 1.85206 0.00000 -0.00012 -0.00003 -0.00014 1.85191 A18 1.96036 0.00000 0.00003 0.00003 0.00006 1.96041 A19 2.02101 0.00000 -0.00001 0.00000 0.00000 2.02100 A20 1.96181 0.00000 -0.00003 -0.00003 -0.00005 1.96175 A21 1.85080 0.00000 0.00001 0.00002 0.00003 1.85083 A22 1.80021 0.00000 0.00006 -0.00002 0.00005 1.80025 A23 1.85203 0.00000 -0.00006 -0.00001 -0.00007 1.85196 A24 1.29274 -0.00001 0.00009 -0.00002 0.00007 1.29281 A25 2.07502 0.00000 -0.00004 -0.00003 -0.00008 2.07495 A26 2.07298 0.00001 0.00003 0.00004 0.00007 2.07305 A27 2.07487 0.00000 -0.00003 -0.00002 -0.00005 2.07482 A28 2.07310 0.00001 0.00003 0.00003 0.00006 2.07317 A29 1.84435 0.00000 -0.00004 0.00000 -0.00004 1.84430 D1 0.00015 0.00000 0.00004 -0.00002 0.00002 0.00017 D2 -3.14139 0.00000 0.00006 -0.00003 0.00002 -3.14136 D3 3.14132 0.00000 0.00009 0.00002 0.00010 3.14142 D4 -0.00022 0.00000 0.00010 0.00001 0.00011 -0.00011 D5 0.00206 0.00000 -0.00077 0.00002 -0.00076 0.00130 D6 -3.13914 0.00000 -0.00082 -0.00002 -0.00084 -3.13997 D7 -2.11966 0.00000 -0.00192 -0.00031 -0.00223 -2.12188 D8 0.01010 0.00000 -0.00171 -0.00027 -0.00198 0.00812 D9 2.14261 0.00000 -0.00199 -0.00031 -0.00230 2.14031 D10 1.02152 0.00000 -0.00187 -0.00028 -0.00215 1.01938 D11 -3.13191 0.00000 -0.00166 -0.00023 -0.00190 -3.13381 D12 -0.99940 0.00000 -0.00195 -0.00027 -0.00222 -1.00162 D13 0.00041 0.00000 0.00002 -0.00002 0.00000 0.00041 D14 3.14157 0.00000 0.00004 0.00000 0.00004 -3.14157 D15 -3.14124 0.00000 0.00001 -0.00001 0.00000 -3.14124 D16 -0.00007 0.00000 0.00002 0.00001 0.00003 -0.00004 D17 -0.00338 0.00000 0.00062 0.00009 0.00071 -0.00268 D18 3.13861 0.00000 0.00061 0.00006 0.00067 3.13928 D19 -2.11824 0.00000 -0.00059 -0.00047 -0.00106 -2.11930 D20 0.01143 0.00000 -0.00056 -0.00041 -0.00098 0.01045 D21 2.14397 0.00000 -0.00067 -0.00045 -0.00112 2.14285 D22 1.02294 0.00000 -0.00058 -0.00044 -0.00103 1.02192 D23 -3.13058 0.00000 -0.00055 -0.00039 -0.00094 -3.13152 D24 -0.99803 0.00000 -0.00066 -0.00043 -0.00109 -0.99912 D25 -0.00294 0.00000 0.00091 0.00001 0.00093 -0.00202 D26 1.99708 0.00000 0.00092 -0.00002 0.00090 1.99799 D27 -2.00108 0.00000 0.00084 -0.00001 0.00082 -2.00025 D28 0.00372 0.00000 -0.00082 -0.00007 -0.00090 0.00282 D29 -1.99650 0.00000 -0.00082 -0.00003 -0.00084 -1.99734 D30 2.00171 0.00000 -0.00075 -0.00004 -0.00079 2.00092 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003403 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-6.618283D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949655 -1.153453 0.016873 2 6 0 -0.735412 -0.484642 0.060417 3 6 0 0.478940 -1.154100 0.032640 4 1 0 -1.969297 -2.265710 -0.042365 5 1 0 0.498722 -2.266335 -0.026902 6 6 0 -3.237643 -0.477285 0.044738 7 1 0 -3.869269 -0.804460 0.902815 8 1 0 -3.200511 0.627257 0.095912 9 1 0 -3.866260 -0.724759 -0.841526 10 6 0 1.766820 -0.478618 0.077041 11 1 0 2.397399 -0.710524 -0.812297 12 1 0 1.729514 0.624952 0.146056 13 1 0 2.396557 -0.820686 0.930413 14 8 0 -0.735136 -3.899293 -0.119403 15 1 0 -0.739807 -4.521588 0.616825 16 1 0 -0.730345 -4.440084 -0.917423 17 1 0 -0.735502 0.617898 0.119231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386936 0.000000 3 C 2.428646 1.386938 0.000000 4 H 1.114006 2.169157 2.689826 0.000000 5 H 2.689790 2.169134 1.114003 2.468068 0.000000 6 C 1.454955 2.502291 3.777726 2.194255 4.143218 7 H 2.142804 3.260825 4.448188 2.576531 4.699021 8 H 2.177572 2.704495 4.088471 3.147104 4.698115 9 H 2.143363 3.267012 4.453006 2.571314 4.700334 10 C 3.777725 2.502294 1.454951 4.143250 2.194267 11 H 4.447537 3.259932 2.142700 4.698875 2.577278 12 H 4.088484 2.704514 2.177573 4.698152 3.147110 13 H 4.453633 3.267881 2.143459 4.700539 2.570628 14 O 3.005539 3.419383 3.005525 2.048825 2.048784 15 H 3.628775 4.075113 3.628580 2.652389 2.652265 16 H 3.627888 4.074521 3.628041 2.651157 2.651192 17 H 2.149961 1.104108 2.149964 3.140631 3.140615 6 7 8 9 10 6 C 0.000000 7 H 1.114581 0.000000 8 H 1.106350 1.774301 0.000000 9 H 1.114391 1.746164 1.774813 0.000000 10 C 5.004568 5.705574 5.088978 5.712787 0.000000 11 H 5.704613 6.497812 5.826757 6.263743 1.114600 12 H 5.088992 5.827716 4.930281 5.840353 1.106355 13 H 5.713716 6.265908 5.841241 6.509366 1.114371 14 O 4.242597 4.521694 5.158885 4.516975 4.242569 15 H 4.787783 4.867480 5.730360 5.130049 4.787500 16 H 4.787074 5.136524 5.727697 4.862444 4.787275 17 H 2.732341 3.529533 2.465137 3.539411 2.732351 11 12 13 14 15 11 H 0.000000 12 H 1.774263 0.000000 13 H 1.746188 1.774832 0.000000 14 O 4.523397 5.158853 4.515245 0.000000 15 H 5.138935 5.727656 4.861254 0.964005 0.000000 16 H 4.868619 5.730313 5.127578 0.964009 1.536441 17 H 3.528104 2.465172 3.540809 4.523491 5.163520 16 17 16 H 0.000000 17 H 5.163126 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214329 -0.241769 -0.000495 2 6 0 0.000016 -0.911870 0.000045 3 6 0 -1.214317 -0.241801 -0.000177 4 1 0 1.234044 0.872062 -0.000967 5 1 0 -1.234023 0.872027 -0.001204 6 6 0 2.502298 -0.918548 -0.000070 7 1 0 3.128365 -0.637043 0.878046 8 1 0 2.465143 -2.024249 -0.007357 9 1 0 3.136472 -0.624794 -0.868057 10 6 0 -2.502269 -0.918604 0.000400 11 1 0 -3.127242 -0.640156 -0.879491 12 1 0 -2.465102 -2.024279 0.011454 13 1 0 -3.137514 -0.621900 0.866571 14 8 0 -0.000048 2.507513 0.000253 15 1 0 -0.000229 3.090183 0.768238 16 1 0 0.000090 3.089570 -0.768203 17 1 0 0.000032 -2.015977 0.000730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9520297 2.0644583 1.2402796 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9592826885 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000017 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187913921739 A.U. after 9 cycles NFock= 8 Conv=0.31D-08 -V/T= 1.0087 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 -0.000007306 -0.000003788 -0.000000338 2 6 0.000001124 -0.000004338 0.000000426 3 6 0.000001178 -0.000003251 -0.000000139 4 1 0.000001619 0.000015697 0.000005173 5 1 0.000001922 0.000013701 0.000003146 6 6 0.000011585 0.000001286 0.000005746 7 1 -0.000001731 -0.000002988 -0.000000837 8 1 -0.000001448 0.000000558 -0.000002016 9 1 -0.000004395 0.000001314 -0.000003761 10 6 -0.000011067 0.000005823 -0.000001456 11 1 0.000005180 -0.000001971 0.000000281 12 1 0.000000593 -0.000001046 -0.000002118 13 1 0.000002881 -0.000002378 0.000001697 14 8 0.000000003 -0.000021441 -0.000016320 15 1 -0.000000117 0.000003994 0.000001165 16 1 -0.000000082 -0.000002615 0.000008046 17 1 0.000000061 0.000001445 0.000001306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021441 RMS 0.000005992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010454 RMS 0.000002976 Search for a local minimum. Step number 26 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.60D-08 DEPred=-6.62D-09 R= 2.42D+00 Trust test= 2.42D+00 RLast= 6.40D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00014 0.00022 0.00472 0.00605 Eigenvalues --- 0.01036 0.01582 0.01776 0.02426 0.02718 Eigenvalues --- 0.03958 0.05053 0.06576 0.06642 0.06666 Eigenvalues --- 0.07398 0.07716 0.08388 0.11073 0.15851 Eigenvalues --- 0.15962 0.15993 0.16000 0.16024 0.16246 Eigenvalues --- 0.16679 0.18394 0.18575 0.22158 0.22492 Eigenvalues --- 0.31291 0.31484 0.31704 0.32332 0.32439 Eigenvalues --- 0.32763 0.33006 0.33269 0.37501 0.37728 Eigenvalues --- 0.40844 0.47296 0.53301 0.54364 0.54686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.95136753D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.09620 -2.73692 -0.12276 1.44769 -0.68421 Iteration 1 RMS(Cart)= 0.00136909 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 0.00000 0.00002 -0.00001 0.00001 2.62093 R2 2.10517 -0.00001 0.00000 0.00000 0.00000 2.10516 R3 2.74947 0.00000 -0.00001 0.00000 -0.00002 2.74945 R4 2.62093 0.00000 0.00001 -0.00001 0.00000 2.62094 R5 2.08646 0.00000 0.00000 0.00000 -0.00001 2.08645 R6 2.10516 0.00000 0.00001 0.00000 0.00001 2.10517 R7 2.74946 0.00000 -0.00001 0.00000 -0.00001 2.74945 R8 3.87172 0.00001 -0.00022 0.00007 -0.00015 3.87157 R9 3.87164 0.00001 -0.00032 0.00007 -0.00025 3.87139 R10 2.10625 0.00000 -0.00008 0.00000 -0.00008 2.10617 R11 2.09070 0.00000 0.00002 0.00000 0.00002 2.09072 R12 2.10589 0.00001 0.00009 -0.00001 0.00008 2.10597 R13 2.10629 0.00000 -0.00001 -0.00002 -0.00003 2.10626 R14 2.09071 0.00000 0.00001 0.00000 0.00001 2.09072 R15 2.10586 0.00000 0.00003 0.00001 0.00004 2.10589 R16 1.82171 0.00000 0.00005 0.00000 0.00005 1.82175 R17 1.82171 -0.00001 0.00004 0.00000 0.00004 1.82175 A1 2.09275 0.00000 -0.00006 0.00000 -0.00006 2.09269 A2 2.15353 0.00000 0.00000 0.00001 0.00000 2.15354 A3 2.03691 0.00000 0.00006 -0.00001 0.00005 2.03696 A4 2.13312 0.00000 -0.00003 -0.00001 -0.00004 2.13308 A5 2.07503 0.00000 0.00002 0.00000 0.00002 2.07505 A6 2.07503 0.00000 0.00001 0.00001 0.00002 2.07505 A7 2.09271 0.00000 -0.00004 0.00000 -0.00004 2.09267 A8 2.15354 0.00000 0.00000 0.00001 0.00000 2.15354 A9 2.03693 0.00000 0.00004 0.00000 0.00004 2.03697 A10 2.47746 0.00001 0.00005 0.00003 0.00007 2.47754 A11 2.47752 0.00000 0.00006 0.00003 0.00009 2.47762 A12 1.96058 0.00000 0.00021 0.00000 0.00021 1.96079 A13 2.02100 0.00000 0.00001 0.00000 0.00000 2.02101 A14 1.96159 0.00000 -0.00017 -0.00001 -0.00018 1.96141 A15 1.85092 0.00000 0.00014 0.00001 0.00015 1.85106 A16 1.80022 0.00000 0.00005 0.00000 0.00005 1.80027 A17 1.85191 0.00000 -0.00024 0.00000 -0.00023 1.85168 A18 1.96041 0.00000 0.00010 0.00004 0.00014 1.96055 A19 2.02100 0.00000 0.00001 0.00000 0.00001 2.02101 A20 1.96175 0.00000 -0.00007 -0.00004 -0.00011 1.96164 A21 1.85083 0.00000 0.00002 0.00005 0.00006 1.85089 A22 1.80025 0.00000 0.00002 0.00000 0.00002 1.80027 A23 1.85196 0.00000 -0.00008 -0.00003 -0.00011 1.85184 A24 1.29281 -0.00001 0.00002 -0.00004 -0.00003 1.29278 A25 2.07495 0.00000 -0.00010 -0.00007 -0.00017 2.07477 A26 2.07305 0.00001 0.00013 0.00008 0.00021 2.07326 A27 2.07482 0.00000 -0.00007 -0.00006 -0.00013 2.07469 A28 2.07317 0.00001 0.00012 0.00008 0.00020 2.07337 A29 1.84430 0.00000 -0.00006 0.00000 -0.00005 1.84425 D1 0.00017 0.00000 0.00005 -0.00002 0.00003 0.00020 D2 -3.14136 0.00000 0.00005 -0.00002 0.00004 -3.14133 D3 3.14142 0.00000 0.00017 -0.00005 0.00012 3.14154 D4 -0.00011 0.00000 0.00017 -0.00005 0.00012 0.00001 D5 0.00130 0.00000 -0.00078 -0.00017 -0.00094 0.00036 D6 -3.13997 0.00000 -0.00088 -0.00014 -0.00103 -3.14100 D7 -2.12188 0.00000 -0.00294 -0.00021 -0.00315 -2.12504 D8 0.00812 0.00000 -0.00257 -0.00020 -0.00277 0.00534 D9 2.14031 0.00000 -0.00303 -0.00020 -0.00324 2.13707 D10 1.01938 0.00000 -0.00283 -0.00024 -0.00306 1.01631 D11 -3.13381 0.00000 -0.00246 -0.00022 -0.00268 -3.13649 D12 -1.00162 0.00000 -0.00292 -0.00023 -0.00315 -1.00476 D13 0.00041 0.00000 -0.00005 0.00000 -0.00005 0.00036 D14 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D15 -3.14124 0.00000 -0.00005 0.00000 -0.00005 -3.14130 D16 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D17 -0.00268 0.00000 0.00077 0.00022 0.00099 -0.00169 D18 3.13928 0.00000 0.00072 0.00021 0.00093 3.14021 D19 -2.11930 0.00000 -0.00149 -0.00067 -0.00216 -2.12146 D20 0.01045 0.00000 -0.00138 -0.00058 -0.00195 0.00850 D21 2.14285 0.00000 -0.00154 -0.00066 -0.00220 2.14065 D22 1.02192 0.00000 -0.00144 -0.00066 -0.00210 1.01982 D23 -3.13152 0.00000 -0.00133 -0.00057 -0.00189 -3.13341 D24 -0.99912 0.00000 -0.00149 -0.00065 -0.00214 -1.00126 D25 -0.00202 0.00000 0.00094 0.00023 0.00117 -0.00084 D26 1.99799 0.00000 0.00087 0.00015 0.00102 1.99901 D27 -2.00025 0.00000 0.00080 0.00017 0.00097 -1.99928 D28 0.00282 0.00000 -0.00093 -0.00026 -0.00120 0.00162 D29 -1.99734 0.00000 -0.00083 -0.00017 -0.00100 -1.99834 D30 2.00092 0.00000 -0.00079 -0.00020 -0.00099 1.99993 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005122 0.001800 NO RMS Displacement 0.001369 0.001200 NO Predicted change in Energy=-4.867178D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949658 -1.153474 0.017344 2 6 0 -0.735421 -0.484618 0.060468 3 6 0 0.478919 -1.154101 0.032642 4 1 0 -1.969222 -2.265749 -0.041550 5 1 0 0.498629 -2.266358 -0.026546 6 6 0 -3.237652 -0.477331 0.045120 7 1 0 -3.870576 -0.806387 0.901465 8 1 0 -3.200554 0.627111 0.098622 9 1 0 -3.864941 -0.722711 -0.842717 10 6 0 1.766812 -0.478633 0.076615 11 1 0 2.398196 -0.712437 -0.811634 12 1 0 1.729551 0.625080 0.143398 13 1 0 2.395730 -0.818947 0.931315 14 8 0 -0.735103 -3.899222 -0.119494 15 1 0 -0.739652 -4.521680 0.616629 16 1 0 -0.730441 -4.439906 -0.917610 17 1 0 -0.735505 0.617934 0.118978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386939 0.000000 3 C 2.428625 1.386940 0.000000 4 H 1.114005 2.169124 2.689732 0.000000 5 H 2.689711 2.169112 1.114005 2.467896 0.000000 6 C 1.454946 2.502288 3.777707 2.194280 4.143133 7 H 2.142910 3.261902 4.449029 2.575686 4.699220 8 H 2.177575 2.704493 4.088471 3.147137 4.698062 9 H 2.143261 3.265934 4.452130 2.572272 4.699970 10 C 3.777708 2.502293 1.454944 4.143151 2.194287 11 H 4.448095 3.260678 2.142777 4.698952 2.576702 12 H 4.088487 2.704514 2.177575 4.698087 3.147137 13 H 4.453049 3.267148 2.143387 4.700267 2.571282 14 O 3.005495 3.419343 3.005442 2.048746 2.048652 15 H 3.628783 4.075193 3.628573 2.652219 2.652072 16 H 3.627846 4.074428 3.627953 2.651230 2.651211 17 H 2.149973 1.104104 2.149974 3.140614 3.140606 6 7 8 9 10 6 C 0.000000 7 H 1.114538 0.000000 8 H 1.106360 1.774374 0.000000 9 H 1.114432 1.746197 1.774697 0.000000 10 C 5.004564 5.706833 5.088997 5.711514 0.000000 11 H 5.705443 6.499310 5.828290 6.263222 1.114583 12 H 5.089015 5.829681 4.930309 5.838433 1.106359 13 H 5.712883 6.266390 5.839766 6.507876 1.114390 14 O 4.242545 4.520971 5.158849 4.517649 4.242460 15 H 4.787837 4.866952 5.730133 5.131207 4.787506 16 H 4.786957 5.135362 5.727902 4.862945 4.787113 17 H 2.732361 3.531238 2.465150 3.537733 2.732370 11 12 13 14 15 11 H 0.000000 12 H 1.774295 0.000000 13 H 1.746202 1.774775 0.000000 14 O 4.522413 5.158773 4.516016 0.000000 15 H 5.137739 5.728006 4.862086 0.964029 0.000000 16 H 4.867610 5.729868 5.128627 0.964028 1.536445 17 H 3.529307 2.465187 3.539654 4.523446 5.163652 16 17 16 H 0.000000 17 H 5.162973 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214337 -0.241728 -0.000233 2 6 0 0.000054 -0.911890 0.000047 3 6 0 -1.214288 -0.241833 -0.000044 4 1 0 1.233936 0.872104 -0.000348 5 1 0 -1.233960 0.871998 -0.000697 6 6 0 2.502334 -0.918436 -0.000084 7 1 0 3.129822 -0.634954 0.876325 8 1 0 2.465232 -2.024162 -0.005051 9 1 0 3.135059 -0.626659 -0.869845 10 6 0 -2.502230 -0.918640 0.000277 11 1 0 -3.128147 -0.638363 -0.878340 12 1 0 -2.465057 -2.024340 0.009074 13 1 0 -3.136552 -0.623789 0.867781 14 8 0 -0.000160 2.507453 0.000156 15 1 0 -0.000373 3.090281 0.768052 16 1 0 -0.000019 3.089418 -0.768392 17 1 0 0.000102 -2.015993 0.000413 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9521443 2.0644676 1.2403037 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9598356645 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000027 -0.000017 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187913895890 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0087 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 0.000000733 -0.000002502 0.000002942 2 6 0.000000416 -0.000005092 0.000000748 3 6 -0.000003650 -0.000002616 -0.000000200 4 1 -0.000005004 0.000014727 0.000002410 5 1 0.000007276 0.000014134 0.000003130 6 6 0.000007516 0.000011792 -0.000004886 7 1 -0.000003990 -0.000006101 0.000001218 8 1 0.000000425 -0.000002721 0.000000242 9 1 -0.000003445 -0.000002194 0.000001592 10 6 -0.000006396 0.000011068 -0.000004595 11 1 0.000003863 -0.000004102 0.000002392 12 1 -0.000000823 -0.000002460 -0.000000595 13 1 0.000003628 -0.000003763 0.000001521 14 8 -0.000000491 -0.000034397 -0.000014578 15 1 -0.000000050 0.000009697 -0.000003080 16 1 0.000000015 0.000002570 0.000011408 17 1 -0.000000023 0.000001961 0.000000331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034397 RMS 0.000007373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012641 RMS 0.000003347 Search for a local minimum. Step number 27 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.58D-08 DEPred=-4.87D-09 R= 5.31D+00 Trust test= 5.31D+00 RLast= 9.57D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00013 0.00017 0.00467 0.00579 Eigenvalues --- 0.00992 0.01565 0.01777 0.02030 0.02442 Eigenvalues --- 0.03660 0.05031 0.06364 0.06655 0.06668 Eigenvalues --- 0.07380 0.07716 0.08921 0.11044 0.15526 Eigenvalues --- 0.15947 0.15980 0.16000 0.16002 0.16076 Eigenvalues --- 0.16684 0.18377 0.18628 0.22213 0.22487 Eigenvalues --- 0.31268 0.31414 0.31704 0.32160 0.32434 Eigenvalues --- 0.32785 0.32952 0.33249 0.37024 0.37615 Eigenvalues --- 0.40932 0.47293 0.54240 0.54559 0.54867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.46323407D-09. DidBck=F Rises=F RFO-DIIS coefs: 4.85838 -6.55801 1.16907 2.89957 -1.36901 Iteration 1 RMS(Cart)= 0.00279387 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 0.00000 -0.00001 0.00002 0.00001 2.62094 R2 2.10516 0.00000 -0.00005 0.00001 -0.00004 2.10512 R3 2.74945 0.00000 -0.00005 0.00003 -0.00002 2.74943 R4 2.62094 0.00000 -0.00001 0.00002 0.00000 2.62094 R5 2.08645 0.00000 0.00000 0.00000 0.00001 2.08646 R6 2.10517 0.00000 -0.00003 0.00000 -0.00002 2.10514 R7 2.74945 0.00000 -0.00003 0.00002 -0.00001 2.74943 R8 3.87157 0.00001 0.00064 0.00010 0.00074 3.87231 R9 3.87139 0.00001 0.00045 0.00015 0.00060 3.87199 R10 2.10617 0.00001 -0.00009 0.00000 -0.00009 2.10608 R11 2.09072 0.00000 0.00001 0.00000 0.00001 2.09072 R12 2.10597 0.00000 0.00011 0.00000 0.00011 2.10608 R13 2.10626 0.00000 -0.00008 -0.00001 -0.00010 2.10616 R14 2.09072 0.00000 -0.00002 0.00001 -0.00001 2.09071 R15 2.10589 0.00000 0.00012 0.00000 0.00013 2.10602 R16 1.82175 -0.00001 0.00003 -0.00002 0.00002 1.82177 R17 1.82175 -0.00001 -0.00001 0.00000 -0.00001 1.82174 A1 2.09269 0.00000 -0.00005 0.00001 -0.00004 2.09265 A2 2.15354 0.00000 -0.00001 0.00002 0.00000 2.15354 A3 2.03696 0.00000 0.00006 -0.00002 0.00004 2.03700 A4 2.13308 0.00000 0.00002 -0.00002 0.00000 2.13308 A5 2.07505 0.00000 -0.00001 0.00001 0.00000 2.07505 A6 2.07505 0.00000 -0.00001 0.00001 0.00000 2.07505 A7 2.09267 0.00000 0.00002 -0.00002 0.00000 2.09267 A8 2.15354 0.00000 -0.00002 0.00002 -0.00001 2.15354 A9 2.03697 0.00000 0.00000 0.00000 0.00000 2.03698 A10 2.47754 0.00000 0.00012 0.00005 0.00016 2.47770 A11 2.47762 0.00000 0.00011 0.00006 0.00017 2.47778 A12 1.96079 0.00000 0.00025 0.00003 0.00027 1.96106 A13 2.02101 0.00000 0.00005 -0.00003 0.00003 2.02103 A14 1.96141 0.00000 -0.00018 -0.00006 -0.00023 1.96118 A15 1.85106 0.00000 0.00026 0.00001 0.00028 1.85134 A16 1.80027 0.00000 -0.00002 0.00000 -0.00002 1.80025 A17 1.85168 0.00000 -0.00038 0.00005 -0.00033 1.85134 A18 1.96055 0.00000 0.00038 -0.00001 0.00037 1.96092 A19 2.02101 0.00000 0.00005 -0.00002 0.00002 2.02103 A20 1.96164 0.00000 -0.00032 -0.00001 -0.00033 1.96131 A21 1.85089 0.00000 0.00022 0.00005 0.00027 1.85116 A22 1.80027 0.00000 -0.00013 0.00004 -0.00009 1.80018 A23 1.85184 0.00000 -0.00022 -0.00003 -0.00025 1.85159 A24 1.29278 0.00000 -0.00022 -0.00007 -0.00029 1.29249 A25 2.07477 0.00000 -0.00037 -0.00004 -0.00041 2.07436 A26 2.07326 0.00000 0.00045 0.00006 0.00051 2.07377 A27 2.07469 0.00000 -0.00028 -0.00003 -0.00031 2.07437 A28 2.07337 0.00000 0.00043 0.00006 0.00048 2.07385 A29 1.84425 0.00000 -0.00003 0.00001 -0.00002 1.84423 D1 0.00020 0.00000 -0.00004 -0.00004 -0.00008 0.00013 D2 -3.14133 0.00000 -0.00005 -0.00006 -0.00011 -3.14144 D3 3.14154 0.00000 0.00008 0.00004 0.00013 -3.14152 D4 0.00001 0.00000 0.00007 0.00002 0.00009 0.00010 D5 0.00036 0.00000 -0.00062 0.00006 -0.00056 -0.00020 D6 -3.14100 0.00000 -0.00073 -0.00002 -0.00075 3.14144 D7 -2.12504 0.00000 -0.00447 -0.00044 -0.00490 -2.12994 D8 0.00534 0.00000 -0.00386 -0.00041 -0.00428 0.00107 D9 2.13707 0.00000 -0.00449 -0.00042 -0.00491 2.13217 D10 1.01631 0.00000 -0.00435 -0.00036 -0.00471 1.01161 D11 -3.13649 0.00000 -0.00374 -0.00034 -0.00408 -3.14057 D12 -1.00476 0.00000 -0.00437 -0.00034 -0.00471 -1.00947 D13 0.00036 0.00000 -0.00025 0.00001 -0.00024 0.00012 D14 -3.14156 0.00000 -0.00004 0.00001 -0.00003 -3.14159 D15 -3.14130 0.00000 -0.00023 0.00003 -0.00021 -3.14150 D16 -0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00003 D17 -0.00169 0.00000 0.00129 0.00001 0.00131 -0.00038 D18 3.14021 0.00000 0.00110 0.00001 0.00111 3.14132 D19 -2.12146 0.00000 -0.00566 -0.00037 -0.00603 -2.12749 D20 0.00850 0.00000 -0.00501 -0.00033 -0.00534 0.00316 D21 2.14065 0.00000 -0.00554 -0.00040 -0.00594 2.13471 D22 1.01982 0.00000 -0.00546 -0.00037 -0.00583 1.01399 D23 -3.13341 0.00000 -0.00481 -0.00033 -0.00514 -3.13855 D24 -1.00126 0.00000 -0.00534 -0.00040 -0.00574 -1.00700 D25 -0.00084 0.00000 0.00094 -0.00004 0.00090 0.00006 D26 1.99901 0.00000 0.00054 -0.00010 0.00043 1.99944 D27 -1.99928 0.00000 0.00058 -0.00006 0.00052 -1.99876 D28 0.00162 0.00000 -0.00133 -0.00001 -0.00134 0.00028 D29 -1.99834 0.00000 -0.00082 0.00007 -0.00075 -1.99909 D30 1.99993 0.00000 -0.00094 0.00003 -0.00092 1.99901 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.011756 0.001800 NO RMS Displacement 0.002794 0.001200 NO Predicted change in Energy=-5.245319D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949682 -1.153420 0.017966 2 6 0 -0.735433 -0.484543 0.060597 3 6 0 0.478907 -1.154014 0.032399 4 1 0 -1.969204 -2.265676 -0.040892 5 1 0 0.498609 -2.266276 -0.026463 6 6 0 -3.237667 -0.477291 0.045985 7 1 0 -3.872509 -0.809628 0.899577 8 1 0 -3.200617 0.626954 0.103509 9 1 0 -3.863056 -0.719106 -0.844241 10 6 0 1.766799 -0.478519 0.075819 11 1 0 2.400570 -0.717007 -0.809415 12 1 0 1.729584 0.625505 0.137177 13 1 0 2.393383 -0.814583 0.933996 14 8 0 -0.735049 -3.899559 -0.120011 15 1 0 -0.739478 -4.521985 0.616150 16 1 0 -0.730535 -4.440301 -0.918084 17 1 0 -0.735509 0.618019 0.118975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386944 0.000000 3 C 2.428632 1.386942 0.000000 4 H 1.113984 2.169084 2.689687 0.000000 5 H 2.689712 2.169104 1.113993 2.467856 0.000000 6 C 1.454937 2.502287 3.777706 2.194281 4.143124 7 H 2.143057 3.263558 4.450328 2.574321 4.699580 8 H 2.177587 2.704515 4.088496 3.147148 4.698079 9 H 2.143136 3.264319 4.450875 2.573699 4.699641 10 C 3.777706 2.502285 1.454937 4.143099 2.194274 11 H 4.449686 3.262741 2.142992 4.699354 2.575015 12 H 4.088494 2.704511 2.177581 4.698050 3.147137 13 H 4.451532 3.265156 2.143201 4.699813 2.572948 14 O 3.005936 3.419788 3.005817 2.049139 2.048970 15 H 3.629001 4.075486 3.628837 2.652331 2.652176 16 H 3.628512 4.075029 3.628478 2.651935 2.651824 17 H 2.149980 1.104107 2.149977 3.140583 3.140598 6 7 8 9 10 6 C 0.000000 7 H 1.114491 0.000000 8 H 1.106363 1.774523 0.000000 9 H 1.114490 1.746192 1.774523 0.000000 10 C 5.004555 5.708765 5.089013 5.709611 0.000000 11 H 5.707792 6.502365 5.832063 6.263724 1.114532 12 H 5.089013 5.833036 4.930316 5.835133 1.106354 13 H 5.710609 6.265989 5.836144 6.504943 1.114457 14 O 4.242943 4.520054 5.159293 4.519316 4.242771 15 H 4.788067 4.865985 5.729884 5.133359 4.787797 16 H 4.787545 5.133973 5.729051 4.864713 4.787508 17 H 2.732367 3.533877 2.465173 3.535144 2.732361 11 12 13 14 15 11 H 0.000000 12 H 1.774429 0.000000 13 H 1.746153 1.774656 0.000000 14 O 4.520622 5.159144 4.518307 0.000000 15 H 5.135172 5.729078 4.864224 0.964037 0.000000 16 H 4.866061 5.729586 5.131754 0.964024 1.536433 17 H 3.532590 2.465171 3.536463 4.523895 5.163994 16 17 16 H 0.000000 17 H 5.163537 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214368 -0.241766 0.000021 2 6 0 0.000110 -0.911983 0.000055 3 6 0 -1.214263 -0.241979 0.000033 4 1 0 1.233871 0.872047 0.000096 5 1 0 -1.233985 0.871839 -0.000129 6 6 0 2.502389 -0.918408 -0.000049 7 1 0 3.132045 -0.631599 0.873658 8 1 0 2.465365 -2.024151 -0.001137 9 1 0 3.132969 -0.629909 -0.872533 10 6 0 -2.502166 -0.918847 0.000068 11 1 0 -3.130753 -0.633957 -0.875087 12 1 0 -2.464949 -2.024571 0.003262 13 1 0 -3.133943 -0.628581 0.871055 14 8 0 -0.000335 2.507806 0.000032 15 1 0 -0.000481 3.090489 0.768047 16 1 0 -0.000293 3.089937 -0.768385 17 1 0 0.000205 -2.016089 0.000130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9514393 2.0644645 1.2401775 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9566701530 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000056 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187913841571 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 1.0087 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 0.000011847 0.000002081 0.000000636 2 6 -0.000002165 -0.000004469 0.000000321 3 6 -0.000006644 -0.000000120 0.000000940 4 1 -0.000007565 0.000005054 0.000000446 5 1 0.000005897 0.000008278 0.000001146 6 6 -0.000002311 0.000015707 -0.000010709 7 1 -0.000003404 -0.000004571 0.000002082 8 1 0.000003366 -0.000004281 0.000004236 9 1 0.000000604 -0.000006529 0.000004578 10 6 0.000004407 0.000006971 -0.000005265 11 1 -0.000001028 -0.000004268 0.000001392 12 1 -0.000002040 -0.000001193 0.000002450 13 1 0.000000199 -0.000001012 0.000001214 14 8 -0.000001372 -0.000030379 -0.000003485 15 1 0.000000169 0.000012550 -0.000007358 16 1 0.000000185 0.000005776 0.000008041 17 1 -0.000000143 0.000000405 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030379 RMS 0.000006710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013722 RMS 0.000003110 Search for a local minimum. Step number 28 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -5.43D-08 DEPred=-5.25D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.82D-02 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00012 0.00017 0.00463 0.00560 Eigenvalues --- 0.00953 0.01244 0.01606 0.01778 0.02444 Eigenvalues --- 0.03459 0.05023 0.06063 0.06657 0.06666 Eigenvalues --- 0.07219 0.07691 0.07769 0.11106 0.15445 Eigenvalues --- 0.15964 0.15986 0.16001 0.16007 0.16117 Eigenvalues --- 0.16745 0.18365 0.18836 0.22178 0.22457 Eigenvalues --- 0.31261 0.31401 0.31722 0.31927 0.32391 Eigenvalues --- 0.32726 0.32951 0.33229 0.36946 0.37617 Eigenvalues --- 0.40936 0.47302 0.54024 0.54346 0.55126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.64102773D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.93149 -1.60850 -0.61473 2.23182 -0.94008 Iteration 1 RMS(Cart)= 0.00137349 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62094 -0.00001 0.00000 -0.00001 -0.00001 2.62093 R2 2.10512 0.00000 -0.00002 0.00000 -0.00002 2.10510 R3 2.74943 0.00000 0.00001 0.00000 0.00000 2.74944 R4 2.62094 0.00000 0.00000 0.00000 -0.00001 2.62093 R5 2.08646 0.00000 0.00001 0.00000 0.00001 2.08647 R6 2.10514 0.00000 -0.00002 -0.00001 -0.00003 2.10511 R7 2.74943 0.00000 0.00000 0.00000 0.00001 2.74944 R8 3.87231 0.00001 0.00071 0.00004 0.00075 3.87306 R9 3.87199 0.00001 0.00069 0.00009 0.00078 3.87277 R10 2.10608 0.00000 0.00000 -0.00001 0.00000 2.10608 R11 2.09072 0.00000 -0.00002 0.00000 -0.00002 2.09070 R12 2.10608 0.00000 0.00001 0.00001 0.00001 2.10610 R13 2.10616 0.00000 -0.00007 0.00001 -0.00007 2.10610 R14 2.09071 0.00000 -0.00002 0.00001 -0.00001 2.09069 R15 2.10602 0.00000 0.00008 -0.00001 0.00007 2.10609 R16 1.82177 -0.00001 -0.00004 -0.00001 -0.00005 1.82171 R17 1.82174 -0.00001 -0.00005 0.00000 -0.00005 1.82169 A1 2.09265 0.00000 0.00003 0.00001 0.00004 2.09268 A2 2.15354 0.00000 0.00001 -0.00001 0.00000 2.15354 A3 2.03700 0.00000 -0.00003 0.00000 -0.00004 2.03696 A4 2.13308 0.00000 0.00004 -0.00001 0.00003 2.13311 A5 2.07505 0.00000 -0.00002 0.00000 -0.00001 2.07504 A6 2.07505 0.00000 -0.00002 0.00001 -0.00001 2.07504 A7 2.09267 0.00000 0.00005 -0.00001 0.00003 2.09270 A8 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A9 2.03698 0.00000 -0.00004 0.00001 -0.00003 2.03695 A10 2.47770 0.00000 0.00004 0.00003 0.00007 2.47777 A11 2.47778 0.00000 0.00003 0.00003 0.00007 2.47785 A12 1.96106 0.00000 0.00003 0.00001 0.00004 1.96110 A13 2.02103 0.00000 0.00001 -0.00001 0.00000 2.02103 A14 1.96118 0.00000 -0.00004 -0.00003 -0.00007 1.96111 A15 1.85134 0.00000 0.00010 -0.00001 0.00009 1.85144 A16 1.80025 0.00000 -0.00007 0.00001 -0.00007 1.80018 A17 1.85134 0.00001 -0.00004 0.00004 0.00000 1.85135 A18 1.96092 0.00000 0.00022 -0.00003 0.00019 1.96111 A19 2.02103 0.00000 0.00001 -0.00001 0.00000 2.02103 A20 1.96131 0.00000 -0.00022 0.00001 -0.00021 1.96110 A21 1.85116 0.00000 0.00022 0.00001 0.00023 1.85139 A22 1.80018 0.00000 -0.00009 0.00004 -0.00005 1.80013 A23 1.85159 0.00000 -0.00014 -0.00002 -0.00015 1.85144 A24 1.29249 0.00000 -0.00019 -0.00005 -0.00023 1.29226 A25 2.07436 0.00000 -0.00020 -0.00004 -0.00024 2.07413 A26 2.07377 0.00000 0.00023 0.00005 0.00029 2.07406 A27 2.07437 0.00000 -0.00015 -0.00004 -0.00019 2.07418 A28 2.07385 0.00000 0.00021 0.00005 0.00026 2.07411 A29 1.84423 0.00000 0.00004 0.00001 0.00005 1.84427 D1 0.00013 0.00000 -0.00012 0.00001 -0.00012 0.00001 D2 -3.14144 0.00000 -0.00016 0.00002 -0.00014 -3.14158 D3 -3.14152 0.00000 -0.00007 0.00001 -0.00006 -3.14158 D4 0.00010 0.00000 -0.00011 0.00002 -0.00009 0.00002 D5 -0.00020 0.00000 0.00042 -0.00019 0.00023 0.00003 D6 3.14144 0.00000 0.00037 -0.00019 0.00018 -3.14157 D7 -2.12994 0.00000 -0.00131 -0.00008 -0.00139 -2.13133 D8 0.00107 0.00000 -0.00114 -0.00009 -0.00123 -0.00016 D9 2.13217 0.00000 -0.00121 -0.00007 -0.00129 2.13088 D10 1.01161 0.00000 -0.00126 -0.00008 -0.00134 1.01027 D11 -3.14057 0.00000 -0.00109 -0.00009 -0.00118 3.14143 D12 -1.00947 0.00000 -0.00116 -0.00007 -0.00124 -1.01071 D13 0.00012 0.00000 -0.00015 0.00001 -0.00013 -0.00002 D14 -3.14159 0.00000 -0.00003 0.00003 -0.00001 3.14159 D15 -3.14150 0.00000 -0.00011 0.00000 -0.00011 3.14157 D16 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D17 -0.00038 0.00000 0.00022 0.00014 0.00036 -0.00002 D18 3.14132 0.00000 0.00011 0.00013 0.00024 3.14157 D19 -2.12749 0.00000 -0.00370 0.00014 -0.00356 -2.13104 D20 0.00316 0.00000 -0.00322 0.00012 -0.00310 0.00006 D21 2.13471 0.00000 -0.00358 0.00010 -0.00348 2.13123 D22 1.01399 0.00000 -0.00359 0.00015 -0.00343 1.01056 D23 -3.13855 0.00000 -0.00311 0.00013 -0.00297 -3.14152 D24 -1.00700 0.00000 -0.00347 0.00012 -0.00335 -1.01035 D25 0.00006 0.00000 -0.00032 0.00023 -0.00010 -0.00004 D26 1.99944 0.00000 -0.00057 0.00016 -0.00041 1.99903 D27 -1.99876 0.00000 -0.00046 0.00019 -0.00027 -1.99903 D28 0.00028 0.00000 -0.00005 -0.00020 -0.00025 0.00003 D29 -1.99909 0.00000 0.00026 -0.00014 0.00012 -1.99897 D30 1.99901 0.00000 0.00012 -0.00016 -0.00005 1.99897 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006160 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-1.325762D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949681 -1.153349 0.018079 2 6 0 -0.735430 -0.484486 0.060628 3 6 0 0.478916 -1.153926 0.032192 4 1 0 -1.969257 -2.265579 -0.041017 5 1 0 0.498668 -2.266172 -0.026672 6 6 0 -3.237662 -0.477222 0.046425 7 1 0 -3.872957 -0.810710 0.899229 8 1 0 -3.200607 0.626939 0.105357 9 1 0 -3.862617 -0.717900 -0.844423 10 6 0 1.766801 -0.478404 0.075513 11 1 0 2.402024 -0.719501 -0.807929 12 1 0 1.729582 0.625774 0.133917 13 1 0 2.391942 -0.812126 0.935705 14 8 0 -0.735056 -3.899910 -0.120458 15 1 0 -0.739493 -4.522167 0.615811 16 1 0 -0.730554 -4.440764 -0.918424 17 1 0 -0.735508 0.618074 0.119111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386936 0.000000 3 C 2.428638 1.386937 0.000000 4 H 1.113971 2.169090 2.689737 0.000000 5 H 2.689757 2.169107 1.113978 2.467966 0.000000 6 C 1.454939 2.502283 3.777708 2.194247 4.143169 7 H 2.143086 3.264008 4.450657 2.573865 4.699656 8 H 2.177581 2.704508 4.088486 3.147112 4.698102 9 H 2.143094 3.263878 4.450560 2.574021 4.699646 10 C 3.777709 2.502283 1.454941 4.143151 2.194247 11 H 4.450601 3.263930 2.143099 4.699639 2.573970 12 H 4.088481 2.704503 2.177578 4.698078 3.147109 13 H 4.450636 3.263980 2.143089 4.699635 2.573890 14 O 3.006344 3.420221 3.006237 2.049536 2.049383 15 H 3.629155 4.075673 3.629074 2.652532 2.652421 16 H 3.629105 4.075623 3.629021 2.652481 2.652368 17 H 2.149968 1.104110 2.149968 3.140579 3.140592 6 7 8 9 10 6 C 0.000000 7 H 1.114490 0.000000 8 H 1.106353 1.774577 0.000000 9 H 1.114498 1.746151 1.774523 0.000000 10 C 5.004547 5.709273 5.088989 5.709114 0.000000 11 H 5.709175 6.503699 5.834078 6.264748 1.114498 12 H 5.088985 5.834178 4.930272 5.833979 1.106348 13 H 5.709240 6.265005 5.834123 6.503633 1.114496 14 O 4.243310 4.519883 5.159680 4.520061 4.243159 15 H 4.788176 4.865576 5.729828 5.134065 4.788053 16 H 4.788130 5.133795 5.729826 4.865697 4.788005 17 H 2.732349 3.534628 2.465153 3.534408 2.732346 11 12 13 14 15 11 H 0.000000 12 H 1.774547 0.000000 13 H 1.746121 1.774582 0.000000 14 O 4.519833 5.159551 4.519735 0.000000 15 H 5.133852 5.729734 4.865452 0.964010 0.000000 16 H 4.865497 5.729704 5.133692 0.963998 1.536419 17 H 3.534490 2.465147 3.534578 4.524331 5.164184 16 17 16 H 0.000000 17 H 5.164141 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214364 -0.241872 0.000001 2 6 0 0.000095 -0.912053 0.000014 3 6 0 -1.214274 -0.242052 -0.000004 4 1 0 1.233937 0.871927 -0.000014 5 1 0 -1.234030 0.871752 -0.000015 6 6 0 2.502369 -0.918547 0.000004 7 1 0 3.132596 -0.630674 0.872949 8 1 0 2.465317 -2.024280 0.000180 9 1 0 3.132414 -0.631040 -0.873202 10 6 0 -2.502178 -0.918924 0.000000 11 1 0 -3.132334 -0.631395 -0.873118 12 1 0 -2.464956 -2.024645 0.000081 13 1 0 -3.132409 -0.631213 0.873002 14 8 0 -0.000290 2.508168 0.000003 15 1 0 -0.000324 3.090571 0.768197 16 1 0 -0.000325 3.090510 -0.768223 17 1 0 0.000177 -2.016164 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9507254 2.0644653 1.2400507 Standard basis: VSTO-6G (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9536529047 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000025 0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=896000. 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) = 0.187913826171 A.U. after 9 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.0087 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 0.000003971 -0.000001125 -0.000000352 2 6 -0.000000531 0.000000576 -0.000000068 3 6 0.000000511 -0.000001103 0.000000287 4 1 -0.000001354 -0.000000796 -0.000000148 5 1 0.000000477 0.000001997 -0.000000190 6 6 -0.000003164 0.000005761 -0.000002723 7 1 -0.000001343 -0.000000318 0.000000942 8 1 0.000001341 -0.000001025 0.000002325 9 1 0.000000345 -0.000003243 0.000000177 10 6 0.000003516 -0.000000280 -0.000001184 11 1 -0.000001572 -0.000000992 -0.000001072 12 1 -0.000000415 0.000000469 0.000001537 13 1 -0.000000877 0.000001151 0.000001152 14 8 -0.000001517 -0.000010630 0.000002580 15 1 0.000000295 0.000006357 -0.000004649 16 1 0.000000256 0.000002809 0.000001734 17 1 0.000000060 0.000000390 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010630 RMS 0.000002498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007656 RMS 0.000001322 Search for a local minimum. Step number 29 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.54D-08 DEPred=-1.33D-09 R= 1.16D+01 Trust test= 1.16D+01 RLast= 8.85D-03 DXMaxT set to 9.60D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00011 0.00013 0.00017 0.00450 0.00587 Eigenvalues --- 0.00847 0.00956 0.01586 0.01779 0.02449 Eigenvalues --- 0.03239 0.05030 0.05653 0.06449 0.06659 Eigenvalues --- 0.06665 0.07385 0.07712 0.11055 0.15402 Eigenvalues --- 0.15824 0.15972 0.15999 0.16004 0.16034 Eigenvalues --- 0.16620 0.18325 0.18370 0.22039 0.22456 Eigenvalues --- 0.31259 0.31412 0.31686 0.31780 0.32092 Eigenvalues --- 0.32456 0.32786 0.33229 0.36860 0.37630 Eigenvalues --- 0.40732 0.47289 0.51479 0.54545 0.54632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.55170625D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.38404 -0.56753 0.03889 0.39782 -0.25322 Iteration 1 RMS(Cart)= 0.00010462 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 0.00000 -0.00001 0.00001 0.00000 2.62093 R2 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 R3 2.74944 0.00000 0.00001 0.00001 0.00001 2.74945 R4 2.62093 0.00000 0.00000 0.00000 0.00000 2.62093 R5 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 R6 2.10511 0.00000 0.00000 0.00000 -0.00001 2.10511 R7 2.74944 0.00000 0.00001 0.00000 0.00000 2.74944 R8 3.87306 0.00000 0.00007 0.00001 0.00009 3.87315 R9 3.87277 0.00000 0.00011 0.00004 0.00015 3.87292 R10 2.10608 0.00000 0.00001 0.00000 0.00001 2.10610 R11 2.09070 0.00000 -0.00001 0.00000 -0.00001 2.09070 R12 2.10610 0.00000 -0.00001 0.00001 -0.00001 2.10609 R13 2.10610 0.00000 -0.00001 0.00000 0.00000 2.10609 R14 2.09069 0.00000 0.00000 0.00000 0.00000 2.09069 R15 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 R16 1.82171 -0.00001 -0.00002 -0.00001 -0.00003 1.82169 R17 1.82169 0.00000 -0.00001 0.00000 -0.00001 1.82168 A1 2.09268 0.00000 0.00002 0.00000 0.00002 2.09270 A2 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A3 2.03696 0.00000 -0.00002 0.00000 -0.00002 2.03694 A4 2.13311 0.00000 0.00000 0.00000 0.00000 2.13311 A5 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A6 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A7 2.09270 0.00000 0.00001 -0.00001 0.00000 2.09270 A8 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A9 2.03695 0.00000 -0.00001 0.00001 0.00000 2.03695 A10 2.47777 0.00000 -0.00001 0.00002 0.00001 2.47778 A11 2.47785 0.00000 -0.00001 0.00001 0.00001 2.47785 A12 1.96110 0.00000 -0.00003 0.00001 -0.00002 1.96108 A13 2.02103 0.00000 -0.00001 0.00000 -0.00001 2.02103 A14 1.96111 0.00000 0.00001 -0.00001 0.00000 1.96110 A15 1.85144 0.00000 -0.00001 -0.00001 -0.00002 1.85142 A16 1.80018 0.00000 -0.00002 0.00000 -0.00002 1.80016 A17 1.85135 0.00000 0.00006 0.00001 0.00007 1.85141 A18 1.96111 0.00000 0.00000 -0.00001 -0.00001 1.96110 A19 2.02103 0.00000 -0.00001 0.00000 -0.00001 2.02103 A20 1.96110 0.00000 -0.00002 0.00001 -0.00001 1.96109 A21 1.85139 0.00000 0.00004 -0.00001 0.00003 1.85142 A22 1.80013 0.00000 0.00001 0.00001 0.00002 1.80015 A23 1.85144 0.00000 -0.00001 0.00000 -0.00002 1.85142 A24 1.29226 0.00000 -0.00002 -0.00002 -0.00003 1.29223 A25 2.07413 0.00000 -0.00001 -0.00001 -0.00003 2.07410 A26 2.07406 0.00000 0.00000 0.00002 0.00003 2.07409 A27 2.07418 0.00000 -0.00001 -0.00002 -0.00003 2.07415 A28 2.07411 0.00000 0.00000 0.00002 0.00002 2.07413 A29 1.84427 0.00000 0.00002 0.00001 0.00003 1.84430 D1 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 D2 -3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14158 D3 -3.14158 0.00000 -0.00004 0.00002 -0.00002 3.14158 D4 0.00002 0.00000 -0.00004 0.00001 -0.00003 -0.00001 D5 0.00003 0.00000 0.00014 -0.00007 0.00006 0.00009 D6 -3.14157 0.00000 0.00014 -0.00008 0.00006 -3.14150 D7 -2.13133 0.00000 0.00026 0.00002 0.00028 -2.13105 D8 -0.00016 0.00000 0.00021 0.00002 0.00023 0.00007 D9 2.13088 0.00000 0.00029 0.00002 0.00031 2.13119 D10 1.01027 0.00000 0.00025 0.00003 0.00027 1.01054 D11 3.14143 0.00000 0.00020 0.00002 0.00023 -3.14153 D12 -1.01071 0.00000 0.00028 0.00003 0.00031 -1.01040 D13 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D14 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14158 D15 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D16 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 D17 -0.00002 0.00000 -0.00007 0.00004 -0.00003 -0.00005 D18 3.14157 0.00000 -0.00007 0.00005 -0.00002 3.14154 D19 -2.13104 0.00000 -0.00022 0.00012 -0.00010 -2.13114 D20 0.00006 0.00000 -0.00017 0.00010 -0.00007 -0.00001 D21 2.13123 0.00000 -0.00021 0.00010 -0.00011 2.13112 D22 1.01056 0.00000 -0.00021 0.00010 -0.00010 1.01045 D23 -3.14152 0.00000 -0.00016 0.00008 -0.00008 3.14158 D24 -1.01035 0.00000 -0.00020 0.00009 -0.00012 -1.01047 D25 -0.00004 0.00000 -0.00014 0.00008 -0.00006 -0.00010 D26 1.99903 0.00000 -0.00016 0.00005 -0.00011 1.99892 D27 -1.99903 0.00000 -0.00013 0.00007 -0.00007 -1.99910 D28 0.00003 0.00000 0.00010 -0.00006 0.00004 0.00007 D29 -1.99897 0.00000 0.00011 -0.00003 0.00008 -1.99889 D30 1.99897 0.00000 0.00009 -0.00004 0.00005 1.99902 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-2.917913D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.114 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4549 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,17) 1.1041 -DE/DX = 0.0 ! ! R6 R(3,5) 1.114 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4549 -DE/DX = 0.0 ! ! R8 R(4,14) 2.0495 -DE/DX = 0.0 ! ! R9 R(5,14) 2.0494 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1145 -DE/DX = 0.0 ! ! R11 R(6,8) 1.1064 -DE/DX = 0.0 ! ! R12 R(6,9) 1.1145 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1145 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1063 -DE/DX = 0.0 ! ! R15 R(10,13) 1.1145 -DE/DX = 0.0 ! ! R16 R(14,15) 0.964 -DE/DX = 0.0 ! ! R17 R(14,16) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.902 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.3888 -DE/DX = 0.0 ! ! A3 A(4,1,6) 116.7092 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.218 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.891 -DE/DX = 0.0 ! ! A6 A(3,2,17) 118.891 -DE/DX = 0.0 ! ! A7 A(2,3,5) 119.9029 -DE/DX = 0.0 ! ! A8 A(2,3,10) 123.3886 -DE/DX = 0.0 ! ! A9 A(5,3,10) 116.7085 -DE/DX = 0.0 ! ! A10 A(1,4,14) 141.9658 -DE/DX = 0.0 ! ! A11 A(3,5,14) 141.9702 -DE/DX = 0.0 ! ! A12 A(1,6,7) 112.3629 -DE/DX = 0.0 ! ! A13 A(1,6,8) 115.7967 -DE/DX = 0.0 ! ! A14 A(1,6,9) 112.3631 -DE/DX = 0.0 ! ! A15 A(7,6,8) 106.0794 -DE/DX = 0.0 ! ! A16 A(7,6,9) 103.1427 -DE/DX = 0.0 ! ! A17 A(8,6,9) 106.0743 -DE/DX = 0.0 ! ! A18 A(3,10,11) 112.3633 -DE/DX = 0.0 ! ! A19 A(3,10,12) 115.7966 -DE/DX = 0.0 ! ! A20 A(3,10,13) 112.3626 -DE/DX = 0.0 ! ! A21 A(11,10,12) 106.0767 -DE/DX = 0.0 ! ! A22 A(11,10,13) 103.1398 -DE/DX = 0.0 ! ! A23 A(12,10,13) 106.0798 -DE/DX = 0.0 ! ! A24 A(4,14,5) 74.0411 -DE/DX = 0.0 ! ! A25 A(4,14,15) 118.8387 -DE/DX = 0.0 ! ! A26 A(4,14,16) 118.835 -DE/DX = 0.0 ! ! A27 A(5,14,15) 118.8418 -DE/DX = 0.0 ! ! A28 A(5,14,16) 118.8379 -DE/DX = 0.0 ! ! A29 A(15,14,16) 105.6691 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 180.0009 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0007 -DE/DX = 0.0 ! ! D4 D(6,1,2,17) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,4,14) 0.0015 -DE/DX = 0.0 ! ! D6 D(6,1,4,14) -179.9985 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -122.1162 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.0093 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 122.0906 -DE/DX = 0.0 ! ! D10 D(4,1,6,7) 57.8839 -DE/DX = 0.0 ! ! D11 D(4,1,6,8) -180.0092 -DE/DX = 0.0 ! ! D12 D(4,1,6,9) -57.9093 -DE/DX = 0.0 ! ! D13 D(1,2,3,5) -0.0009 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) 179.9996 -DE/DX = 0.0 ! ! D15 D(17,2,3,5) 179.9989 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -0.0007 -DE/DX = 0.0 ! ! D17 D(2,3,5,14) -0.001 -DE/DX = 0.0 ! ! D18 D(10,3,5,14) 179.9986 -DE/DX = 0.0 ! ! D19 D(2,3,10,11) -122.0998 -DE/DX = 0.0 ! ! D20 D(2,3,10,12) 0.0036 -DE/DX = 0.0 ! ! D21 D(2,3,10,13) 122.1106 -DE/DX = 0.0 ! ! D22 D(5,3,10,11) 57.9006 -DE/DX = 0.0 ! ! D23 D(5,3,10,12) 180.004 -DE/DX = 0.0 ! ! D24 D(5,3,10,13) -57.889 -DE/DX = 0.0 ! ! D25 D(1,4,14,5) -0.0022 -DE/DX = 0.0 ! ! D26 D(1,4,14,15) 114.5359 -DE/DX = 0.0 ! ! D27 D(1,4,14,16) -114.5361 -DE/DX = 0.0 ! ! D28 D(3,5,14,4) 0.0019 -DE/DX = 0.0 ! ! D29 D(3,5,14,15) -114.5326 -DE/DX = 0.0 ! ! D30 D(3,5,14,16) 114.5323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949681 -1.153349 0.018079 2 6 0 -0.735430 -0.484486 0.060628 3 6 0 0.478916 -1.153926 0.032192 4 1 0 -1.969257 -2.265579 -0.041017 5 1 0 0.498668 -2.266172 -0.026672 6 6 0 -3.237662 -0.477222 0.046425 7 1 0 -3.872957 -0.810710 0.899229 8 1 0 -3.200607 0.626939 0.105357 9 1 0 -3.862617 -0.717900 -0.844423 10 6 0 1.766801 -0.478404 0.075513 11 1 0 2.402024 -0.719501 -0.807929 12 1 0 1.729582 0.625774 0.133917 13 1 0 2.391942 -0.812126 0.935705 14 8 0 -0.735056 -3.899910 -0.120458 15 1 0 -0.739493 -4.522167 0.615811 16 1 0 -0.730554 -4.440764 -0.918424 17 1 0 -0.735508 0.618074 0.119111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386936 0.000000 3 C 2.428638 1.386937 0.000000 4 H 1.113971 2.169090 2.689737 0.000000 5 H 2.689757 2.169107 1.113978 2.467966 0.000000 6 C 1.454939 2.502283 3.777708 2.194247 4.143169 7 H 2.143086 3.264008 4.450657 2.573865 4.699656 8 H 2.177581 2.704508 4.088486 3.147112 4.698102 9 H 2.143094 3.263878 4.450560 2.574021 4.699646 10 C 3.777709 2.502283 1.454941 4.143151 2.194247 11 H 4.450601 3.263930 2.143099 4.699639 2.573970 12 H 4.088481 2.704503 2.177578 4.698078 3.147109 13 H 4.450636 3.263980 2.143089 4.699635 2.573890 14 O 3.006344 3.420221 3.006237 2.049536 2.049383 15 H 3.629155 4.075673 3.629074 2.652532 2.652421 16 H 3.629105 4.075623 3.629021 2.652481 2.652368 17 H 2.149968 1.104110 2.149968 3.140579 3.140592 6 7 8 9 10 6 C 0.000000 7 H 1.114490 0.000000 8 H 1.106353 1.774577 0.000000 9 H 1.114498 1.746151 1.774523 0.000000 10 C 5.004547 5.709273 5.088989 5.709114 0.000000 11 H 5.709175 6.503699 5.834078 6.264748 1.114498 12 H 5.088985 5.834178 4.930272 5.833979 1.106348 13 H 5.709240 6.265005 5.834123 6.503633 1.114496 14 O 4.243310 4.519883 5.159680 4.520061 4.243159 15 H 4.788176 4.865576 5.729828 5.134065 4.788053 16 H 4.788130 5.133795 5.729826 4.865697 4.788005 17 H 2.732349 3.534628 2.465153 3.534408 2.732346 11 12 13 14 15 11 H 0.000000 12 H 1.774547 0.000000 13 H 1.746121 1.774582 0.000000 14 O 4.519833 5.159551 4.519735 0.000000 15 H 5.133852 5.729734 4.865452 0.964010 0.000000 16 H 4.865497 5.729704 5.133692 0.963998 1.536419 17 H 3.534490 2.465147 3.534578 4.524331 5.164184 16 17 16 H 0.000000 17 H 5.164141 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214364 -0.241872 0.000001 2 6 0 0.000095 -0.912053 0.000014 3 6 0 -1.214274 -0.242052 -0.000004 4 1 0 1.233937 0.871927 -0.000014 5 1 0 -1.234030 0.871752 -0.000015 6 6 0 2.502369 -0.918547 0.000004 7 1 0 3.132596 -0.630674 0.872949 8 1 0 2.465317 -2.024280 0.000180 9 1 0 3.132414 -0.631040 -0.873202 10 6 0 -2.502178 -0.918924 0.000000 11 1 0 -3.132334 -0.631395 -0.873118 12 1 0 -2.464956 -2.024645 0.000081 13 1 0 -3.132409 -0.631213 0.873002 14 8 0 -0.000290 2.508168 0.000003 15 1 0 -0.000324 3.090571 0.768197 16 1 0 -0.000325 3.090510 -0.768223 17 1 0 0.000177 -2.016164 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9507254 2.0644653 1.2400507 ********************************************************************** 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) Virtual (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 -- -1.25702 -1.24280 -1.18556 -1.07630 -0.94519 Alpha occ. eigenvalues -- -0.90570 -0.83658 -0.77574 -0.74910 -0.70437 Alpha occ. eigenvalues -- -0.69035 -0.68467 -0.67381 -0.67149 -0.63698 Alpha occ. eigenvalues -- -0.62211 -0.58770 -0.57318 Alpha virt. eigenvalues -- -0.22921 -0.13282 -0.03872 -0.03506 -0.01469 Alpha virt. eigenvalues -- -0.01015 0.00007 0.01437 0.02314 0.03226 Alpha virt. eigenvalues -- 0.03234 0.04280 0.04352 0.05633 0.07304 Alpha virt. eigenvalues -- 0.07654 0.07702 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.25702 -1.24280 -1.18556 -1.07630 -0.94519 1 1 C 1S 0.19044 0.41449 -0.39959 -0.04843 0.35968 2 1PX -0.03472 -0.07632 -0.11943 0.31208 -0.12566 3 1PY -0.01806 -0.06502 0.06439 -0.01495 0.05197 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.20357 0.46596 0.00001 -0.37700 -0.00001 6 1PX 0.00000 0.00000 -0.26252 0.00001 0.34877 7 1PY 0.05134 0.10411 -0.00002 -0.09871 0.00003 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.19044 0.41447 0.39961 -0.04843 -0.35968 10 1PX 0.03472 0.07633 -0.11942 -0.31207 -0.12565 11 1PY -0.01805 -0.06501 -0.06441 -0.01499 -0.05198 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.08899 0.14507 -0.13943 -0.02433 0.18077 14 5 H 1S 0.08900 0.14506 0.13943 -0.02433 -0.18076 15 6 C 1S 0.09945 0.23145 -0.42085 0.44288 -0.30833 16 1PX -0.04103 -0.09222 0.09237 0.04883 -0.21736 17 1PY 0.01681 0.03305 -0.05243 0.01520 0.09740 18 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 19 7 H 1S 0.03545 0.08222 -0.16408 0.20716 -0.19001 20 8 H 1S 0.03802 0.09106 -0.16025 0.18224 -0.18488 21 9 H 1S 0.03545 0.08222 -0.16408 0.20716 -0.19001 22 10 C 1S 0.09946 0.23144 0.42085 0.44288 0.30833 23 1PX 0.04103 0.09222 0.09236 -0.04884 -0.21734 24 1PY 0.01682 0.03306 0.05245 0.01519 -0.09743 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.03545 0.08221 0.16409 0.20716 0.19001 27 12 H 1S 0.03803 0.09105 0.16025 0.18224 0.18488 28 13 H 1S 0.03545 0.08221 0.16409 0.20716 0.19001 29 14 O 1S 0.76528 -0.34013 -0.00001 0.00119 0.00000 30 1PX -0.00001 0.00001 -0.01327 0.00000 0.03029 31 1PY 0.20799 -0.12126 -0.00001 0.01263 0.00001 32 1PZ -0.00001 0.00001 0.00000 0.00000 0.00000 33 15 H 1S 0.31578 -0.14249 0.00000 0.00232 0.00000 34 16 H 1S 0.31579 -0.14250 0.00000 0.00232 0.00000 35 17 H 1S 0.06706 0.15910 0.00000 -0.10610 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.83658 -0.77574 -0.74910 -0.70437 1 1 C 1S -0.23188 0.00001 0.04204 -0.11915 -0.00002 2 1PX -0.08651 0.00000 0.18493 -0.34487 -0.00001 3 1PY -0.32077 0.00000 0.40098 0.13281 0.00002 4 1PZ 0.00000 0.00530 0.00000 -0.00001 0.30161 5 2 C 1S 0.35718 -0.00001 -0.00001 0.06611 0.00002 6 1PX 0.00003 0.00000 -0.39667 -0.00004 0.00000 7 1PY -0.33863 0.00001 -0.00003 0.36138 -0.00003 8 1PZ 0.00001 0.00455 0.00000 -0.00002 0.30989 9 3 C 1S -0.23189 0.00001 -0.04203 -0.11916 -0.00001 10 1PX 0.08655 0.00000 0.18498 0.34485 0.00001 11 1PY -0.32075 0.00000 -0.40096 0.13284 0.00003 12 1PZ 0.00000 0.00530 0.00000 -0.00001 0.30156 13 4 H 1S -0.29894 0.00000 0.28495 0.03369 0.00001 14 5 H 1S -0.29895 0.00000 -0.28495 0.03367 0.00002 15 6 C 1S 0.08205 0.00000 -0.00951 0.05622 0.00001 16 1PX 0.04614 0.00000 0.12498 0.40034 0.00005 17 1PY -0.17275 0.00000 0.27996 -0.18961 0.00004 18 1PZ 0.00000 0.00255 0.00001 -0.00002 0.48699 19 7 H 1S 0.02636 0.00123 0.08392 0.14384 0.24893 20 8 H 1S 0.13762 0.00000 -0.17491 0.13437 0.00003 21 9 H 1S 0.02639 -0.00123 0.08384 0.14386 -0.24894 22 10 C 1S 0.08206 0.00000 0.00951 0.05622 0.00000 23 1PX -0.04612 0.00000 0.12504 -0.40031 -0.00005 24 1PY -0.17276 0.00000 -0.27994 -0.18968 0.00003 25 1PZ 0.00000 0.00255 0.00000 -0.00002 0.48686 26 11 H 1S 0.02639 -0.00123 -0.08388 0.14386 -0.24885 27 12 H 1S 0.13763 0.00000 0.17491 0.13438 0.00000 28 13 H 1S 0.02637 0.00123 -0.08391 0.14384 0.24888 29 14 O 1S -0.01336 0.00001 -0.00002 0.03544 0.00002 30 1PX 0.00000 0.00000 0.09606 0.00001 0.00000 31 1PY 0.10796 0.00003 0.00005 -0.08434 -0.00004 32 1PZ 0.00001 0.82317 0.00000 0.00001 -0.00681 33 15 H 1S 0.01935 0.40143 0.00001 -0.01814 -0.00337 34 16 H 1S 0.01934 -0.40142 0.00001 -0.01815 0.00335 35 17 H 1S 0.34651 -0.00001 0.00000 -0.18587 0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -0.69035 -0.68467 -0.67381 -0.67149 -0.63698 1 1 C 1S 0.06507 0.00001 -0.03647 -0.03301 -0.01401 2 1PX -0.03936 -0.00003 -0.00975 0.37535 -0.16103 3 1PY -0.12157 0.00004 0.10583 -0.22754 -0.16994 4 1PZ 0.00002 -0.18513 -0.00004 -0.00002 -0.00001 5 2 C 1S -0.07486 0.00000 0.13740 0.00007 0.00001 6 1PX 0.00001 0.00000 0.00012 -0.23700 0.31101 7 1PY 0.35961 -0.00001 -0.20946 -0.00006 0.00002 8 1PZ 0.00002 0.00004 -0.00003 0.00000 0.00000 9 3 C 1S 0.06508 -0.00001 -0.03650 0.03299 0.01401 10 1PX 0.03927 -0.00004 0.00936 0.37534 -0.16105 11 1PY -0.12160 -0.00004 0.10557 0.22765 0.16993 12 1PZ 0.00004 0.18521 -0.00002 0.00002 0.00000 13 4 H 1S -0.12484 0.00004 0.03298 -0.19130 -0.16083 14 5 H 1S -0.12489 -0.00003 0.03275 0.19128 0.16083 15 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0.23122 -0.64663 27 12 H 1S 0.00057 0.49767 0.07222 -0.82999 0.00007 28 13 H 1S -0.01354 0.48609 -0.43910 0.23134 0.64655 29 14 O 1S 0.00047 0.00441 0.00697 0.00493 0.00000 30 1PX 0.00041 -0.00267 -0.00501 -0.00278 0.00000 31 1PY -0.00002 -0.00221 -0.00349 0.00005 0.00000 32 1PZ 0.00013 0.00000 0.00000 0.00000 -0.00039 33 15 H 1S -0.00040 -0.00356 -0.00552 -0.00494 -0.00015 34 16 H 1S -0.00048 -0.00356 -0.00552 -0.00494 0.00015 35 17 H 1S 0.00346 -0.01436 -0.01673 -0.01229 0.00000 26 27 28 29 30 26 11 H 1S 0.76123 27 12 H 1S 0.04363 0.78089 28 13 H 1S 0.07638 0.04361 0.76123 29 14 O 1S 0.00047 -0.00449 0.00047 1.77193 30 1PX -0.00041 0.00422 -0.00041 0.00002 1.99322 31 1PY -0.00002 0.00087 -0.00002 -0.31810 0.00003 32 1PZ 0.00013 0.00000 -0.00013 0.00001 0.00000 33 15 H 1S -0.00040 0.00369 -0.00048 0.38540 -0.00003 34 16 H 1S -0.00048 0.00369 -0.00040 0.38541 -0.00003 35 17 H 1S 0.00346 0.02023 0.00346 -0.00780 0.00000 31 32 33 34 35 31 1PY 1.53907 32 1PZ -0.00001 1.35535 33 15 H 1S 0.54733 0.66093 0.66551 34 16 H 1S 0.54728 -0.66097 0.02088 0.66552 35 17 H 1S 0.00120 0.00000 0.00602 0.00602 0.77040 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15674 2 1PX 0.00000 0.92891 3 1PY 0.00000 0.00000 1.05639 4 1PZ 0.00000 0.00000 0.00000 0.48766 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11790 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00905 7 1PY 0.00000 1.16381 8 1PZ 0.00000 0.00000 1.20620 9 3 C 1S 0.00000 0.00000 0.00000 1.15675 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92890 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.05640 12 1PZ 0.00000 0.48765 13 4 H 1S 0.00000 0.00000 0.82851 14 5 H 1S 0.00000 0.00000 0.00000 0.82850 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.09259 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.07797 17 1PY 0.00000 1.21451 18 1PZ 0.00000 0.00000 1.22439 19 7 H 1S 0.00000 0.00000 0.00000 0.76124 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.78089 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.76123 22 10 C 1S 0.00000 1.09259 23 1PX 0.00000 0.00000 1.07799 24 1PY 0.00000 0.00000 0.00000 1.21448 25 1PZ 0.00000 0.00000 0.00000 0.00000 1.22439 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 11 H 1S 0.76123 27 12 H 1S 0.00000 0.78089 28 13 H 1S 0.00000 0.00000 0.76123 29 14 O 1S 0.00000 0.00000 0.00000 1.77193 30 1PX 0.00000 0.00000 0.00000 0.00000 1.99322 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.53907 32 1PZ 0.00000 1.35535 33 15 H 1S 0.00000 0.00000 0.66551 34 16 H 1S 0.00000 0.00000 0.00000 0.66552 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77040 Gross orbital populations: 1 1 1 C 1S 1.15674 2 1PX 0.92891 3 1PY 1.05639 4 1PZ 0.48766 5 2 C 1S 1.11790 6 1PX 1.00905 7 1PY 1.16381 8 1PZ 1.20620 9 3 C 1S 1.15675 10 1PX 0.92890 11 1PY 1.05640 12 1PZ 0.48765 13 4 H 1S 0.82851 14 5 H 1S 0.82850 15 6 C 1S 1.09259 16 1PX 1.07797 17 1PY 1.21451 18 1PZ 1.22439 19 7 H 1S 0.76124 20 8 H 1S 0.78089 21 9 H 1S 0.76123 22 10 C 1S 1.09259 23 1PX 1.07799 24 1PY 1.21448 25 1PZ 1.22439 26 11 H 1S 0.76123 27 12 H 1S 0.78089 28 13 H 1S 0.76123 29 14 O 1S 1.77193 30 1PX 1.99322 31 1PY 1.53907 32 1PZ 1.35535 33 15 H 1S 0.66551 34 16 H 1S 0.66552 35 17 H 1S 0.77040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.629698 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.496975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.629701 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.828510 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.609452 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.761236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.780894 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.761225 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609452 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.761228 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.780895 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.761232 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.659577 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.665512 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.665517 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.770396 Mulliken charges: 1 1 C 0.370302 2 C -0.496975 3 C 0.370299 4 H 0.171490 5 H 0.171500 6 C -0.609452 7 H 0.238764 8 H 0.219106 9 H 0.238775 10 C -0.609452 11 H 0.238772 12 H 0.219105 13 H 0.238768 14 O -0.659577 15 H 0.334488 16 H 0.334483 17 H 0.229604 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.541793 2 C -0.267371 3 C 0.541800 6 C 0.087192 10 C 0.087193 14 O 0.009394 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.9470 Z= -0.0003 Tot= 0.9470 N-N= 1.539536529047D+02 E-N=-2.563968042639D+02 KE=-2.149737273481D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.257019 -0.938519 2 O -1.242803 -1.015386 3 O -1.185562 -0.993645 4 O -1.076301 -0.901062 5 O -0.945191 -0.761054 6 O -0.905699 -0.724896 7 O -0.836581 -0.501147 8 O -0.775738 -0.555442 9 O -0.749097 -0.516172 10 O -0.704367 -0.513412 11 O -0.690355 -0.409614 12 O -0.684665 -0.508814 13 O -0.673809 -0.471166 14 O -0.671490 -0.435725 15 O -0.636980 -0.445524 16 O -0.622113 -0.433898 17 O -0.587699 -0.225514 18 O -0.573183 -0.397695 19 V -0.229210 -0.305706 20 V -0.132822 -0.240720 21 V -0.038720 -0.193774 22 V -0.035056 -0.150309 23 V -0.014687 -0.227550 24 V -0.010150 -0.173250 25 V 0.000066 -0.159028 26 V 0.014369 -0.234784 27 V 0.023143 -0.207159 28 V 0.032256 -0.231665 29 V 0.032336 -0.231360 30 V 0.042800 -0.224871 31 V 0.043520 -0.218970 32 V 0.056326 -0.223679 33 V 0.073044 -0.116299 34 V 0.076544 -0.236794 35 V 0.077016 -0.235283 Total kinetic energy from orbitals=-2.149737273481D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RPM6|ZDO|C5H11O1(1+)|SJH115|27-Feb -2018|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||1,1|C,-1.9496808289,-1.1533 48962,0.0180794456|C,-0.7354300137,-0.4844862961,0.0606275731|C,0.4789 159796,-1.1539256987,0.0321920699|H,-1.9692567718,-2.2655792964,-0.041 0169215|H,0.49866788,-2.2661724283,-0.0266722235|C,-3.2376617885,-0.47 72215939,0.0464254175|H,-3.8729568534,-0.8107102957,0.8992292437|H,-3. 2006069697,0.6269390288,0.1053567418|H,-3.8626170265,-0.7179004969,-0. 8444227623|C,1.7668008412,-0.4784038949,0.0755129125|H,2.4020243412,-0 .719501151,-0.8079285016|H,1.7295824071,0.6257740545,0.1339174146|H,2. 3919420818,-0.8121260243,0.9357047271|O,-0.735056056,-3.8999101043,-0. 120458288|H,-0.7394932965,-4.5221666439,0.6158110174|H,-0.7305543709,- 4.4407640437,-0.918424313|H,-0.7355080149,0.618074117,0.1191114467||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.1879138|RMSD=2.961e-009|RMSF=2.4 98e-006|Dipole=0.0000093,-0.3720338,-0.0198543|PG=C01 [X(C5H11O1)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 11:15:44 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.chk" ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9496808289,-1.153348962,0.0180794456 C,0,-0.7354300137,-0.4844862961,0.0606275731 C,0,0.4789159796,-1.1539256987,0.0321920699 H,0,-1.9692567718,-2.2655792964,-0.0410169215 H,0,0.49866788,-2.2661724283,-0.0266722235 C,0,-3.2376617885,-0.4772215939,0.0464254175 H,0,-3.8729568534,-0.8107102957,0.8992292437 H,0,-3.2006069697,0.6269390288,0.1053567418 H,0,-3.8626170265,-0.7179004969,-0.8444227623 C,0,1.7668008412,-0.4784038949,0.0755129125 H,0,2.4020243412,-0.719501151,-0.8079285016 H,0,1.7295824071,0.6257740545,0.1339174146 H,0,2.3919420818,-0.8121260243,0.9357047271 O,0,-0.735056056,-3.8999101043,-0.120458288 H,0,-0.7394932965,-4.5221666439,0.6158110174 H,0,-0.7305543709,-4.4407640437,-0.918424313 H,0,-0.7355080149,0.618074117,0.1191114467 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.114 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4549 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3869 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.1041 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.114 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4549 calculate D2E/DX2 analytically ! ! R8 R(4,14) 2.0495 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.0494 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.1145 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.1064 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.1145 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1145 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.1063 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.1145 calculate D2E/DX2 analytically ! ! R16 R(14,15) 0.964 calculate D2E/DX2 analytically ! ! R17 R(14,16) 0.964 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.902 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.3888 calculate D2E/DX2 analytically ! ! A3 A(4,1,6) 116.7092 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.218 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 118.891 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 118.891 calculate D2E/DX2 analytically ! ! A7 A(2,3,5) 119.9029 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 123.3886 calculate D2E/DX2 analytically ! ! A9 A(5,3,10) 116.7085 calculate D2E/DX2 analytically ! ! A10 A(1,4,14) 141.9658 calculate D2E/DX2 analytically ! ! A11 A(3,5,14) 141.9702 calculate D2E/DX2 analytically ! ! A12 A(1,6,7) 112.3629 calculate D2E/DX2 analytically ! ! A13 A(1,6,8) 115.7967 calculate D2E/DX2 analytically ! ! A14 A(1,6,9) 112.3631 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 106.0794 calculate D2E/DX2 analytically ! ! A16 A(7,6,9) 103.1427 calculate D2E/DX2 analytically ! ! A17 A(8,6,9) 106.0743 calculate D2E/DX2 analytically ! ! A18 A(3,10,11) 112.3633 calculate D2E/DX2 analytically ! ! A19 A(3,10,12) 115.7966 calculate D2E/DX2 analytically ! ! A20 A(3,10,13) 112.3626 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 106.0767 calculate D2E/DX2 analytically ! ! A22 A(11,10,13) 103.1398 calculate D2E/DX2 analytically ! ! A23 A(12,10,13) 106.0798 calculate D2E/DX2 analytically ! ! A24 A(4,14,5) 74.0411 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 118.8387 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 118.835 calculate D2E/DX2 analytically ! ! A27 A(5,14,15) 118.8418 calculate D2E/DX2 analytically ! ! A28 A(5,14,16) 118.8379 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 105.6691 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -179.9991 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -179.9993 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,17) 0.001 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,14) 0.0015 calculate D2E/DX2 analytically ! ! D6 D(6,1,4,14) -179.9985 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -122.1162 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -0.0093 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,9) 122.0906 calculate D2E/DX2 analytically ! ! D10 D(4,1,6,7) 57.8839 calculate D2E/DX2 analytically ! ! D11 D(4,1,6,8) 179.9908 calculate D2E/DX2 analytically ! ! D12 D(4,1,6,9) -57.9093 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,5) -0.0009 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,10) 179.9996 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,5) 179.9989 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -0.0007 calculate D2E/DX2 analytically ! ! D17 D(2,3,5,14) -0.001 calculate D2E/DX2 analytically ! ! D18 D(10,3,5,14) 179.9986 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,11) -122.0998 calculate D2E/DX2 analytically ! ! D20 D(2,3,10,12) 0.0036 calculate D2E/DX2 analytically ! ! D21 D(2,3,10,13) 122.1106 calculate D2E/DX2 analytically ! ! D22 D(5,3,10,11) 57.9006 calculate D2E/DX2 analytically ! ! D23 D(5,3,10,12) -179.996 calculate D2E/DX2 analytically ! ! D24 D(5,3,10,13) -57.889 calculate D2E/DX2 analytically ! ! D25 D(1,4,14,5) -0.0022 calculate D2E/DX2 analytically ! ! D26 D(1,4,14,15) 114.5359 calculate D2E/DX2 analytically ! ! D27 D(1,4,14,16) -114.5361 calculate D2E/DX2 analytically ! ! D28 D(3,5,14,4) 0.0019 calculate D2E/DX2 analytically ! ! D29 D(3,5,14,15) -114.5326 calculate D2E/DX2 analytically ! ! D30 D(3,5,14,16) 114.5323 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.949681 -1.153349 0.018079 2 6 0 -0.735430 -0.484486 0.060628 3 6 0 0.478916 -1.153926 0.032192 4 1 0 -1.969257 -2.265579 -0.041017 5 1 0 0.498668 -2.266172 -0.026672 6 6 0 -3.237662 -0.477222 0.046425 7 1 0 -3.872957 -0.810710 0.899229 8 1 0 -3.200607 0.626939 0.105357 9 1 0 -3.862617 -0.717900 -0.844423 10 6 0 1.766801 -0.478404 0.075513 11 1 0 2.402024 -0.719501 -0.807929 12 1 0 1.729582 0.625774 0.133917 13 1 0 2.391942 -0.812126 0.935705 14 8 0 -0.735056 -3.899910 -0.120458 15 1 0 -0.739493 -4.522167 0.615811 16 1 0 -0.730554 -4.440764 -0.918424 17 1 0 -0.735508 0.618074 0.119111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386936 0.000000 3 C 2.428638 1.386937 0.000000 4 H 1.113971 2.169090 2.689737 0.000000 5 H 2.689757 2.169107 1.113978 2.467966 0.000000 6 C 1.454939 2.502283 3.777708 2.194247 4.143169 7 H 2.143086 3.264008 4.450657 2.573865 4.699656 8 H 2.177581 2.704508 4.088486 3.147112 4.698102 9 H 2.143094 3.263878 4.450560 2.574021 4.699646 10 C 3.777709 2.502283 1.454941 4.143151 2.194247 11 H 4.450601 3.263930 2.143099 4.699639 2.573970 12 H 4.088481 2.704503 2.177578 4.698078 3.147109 13 H 4.450636 3.263980 2.143089 4.699635 2.573890 14 O 3.006344 3.420221 3.006237 2.049536 2.049383 15 H 3.629155 4.075673 3.629074 2.652532 2.652421 16 H 3.629105 4.075623 3.629021 2.652481 2.652368 17 H 2.149968 1.104110 2.149968 3.140579 3.140592 6 7 8 9 10 6 C 0.000000 7 H 1.114490 0.000000 8 H 1.106353 1.774577 0.000000 9 H 1.114498 1.746151 1.774523 0.000000 10 C 5.004547 5.709273 5.088989 5.709114 0.000000 11 H 5.709175 6.503699 5.834078 6.264748 1.114498 12 H 5.088985 5.834178 4.930272 5.833979 1.106348 13 H 5.709240 6.265005 5.834123 6.503633 1.114496 14 O 4.243310 4.519883 5.159680 4.520061 4.243159 15 H 4.788176 4.865576 5.729828 5.134065 4.788053 16 H 4.788130 5.133795 5.729826 4.865697 4.788005 17 H 2.732349 3.534628 2.465153 3.534408 2.732346 11 12 13 14 15 11 H 0.000000 12 H 1.774547 0.000000 13 H 1.746121 1.774582 0.000000 14 O 4.519833 5.159551 4.519735 0.000000 15 H 5.133852 5.729734 4.865452 0.964010 0.000000 16 H 4.865497 5.729704 5.133692 0.963998 1.536419 17 H 3.534490 2.465147 3.534578 4.524331 5.164184 16 17 16 H 0.000000 17 H 5.164141 0.000000 Stoichiometry C5H11O(1+) Framework group C1[X(C5H11O)] Deg. of freedom 45 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 1.214364 -0.241872 0.000001 2 6 0 0.000095 -0.912053 0.000014 3 6 0 -1.214274 -0.242052 -0.000004 4 1 0 1.233937 0.871927 -0.000014 5 1 0 -1.234030 0.871752 -0.000015 6 6 0 2.502369 -0.918547 0.000004 7 1 0 3.132596 -0.630674 0.872949 8 1 0 2.465317 -2.024280 0.000180 9 1 0 3.132414 -0.631040 -0.873202 10 6 0 -2.502178 -0.918924 0.000000 11 1 0 -3.132334 -0.631395 -0.873118 12 1 0 -2.464956 -2.024645 0.000081 13 1 0 -3.132409 -0.631213 0.873002 14 8 0 -0.000290 2.508168 0.000003 15 1 0 -0.000324 3.090571 0.768197 16 1 0 -0.000325 3.090510 -0.768223 17 1 0 0.000177 -2.016164 0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9507254 2.0644653 1.2400507 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.294815837294 -0.457071874833 0.000002304730 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 0.000179696625 -1.723531150633 0.000026960974 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 -2.294644621096 -0.457411146513 -0.000006799036 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 H4 Shell 4 S 6 bf 13 - 13 2.331802605266 1.647703726126 -0.000025663320 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 H5 Shell 5 S 6 bf 14 - 14 -2.331978006179 1.647371920927 -0.000027530519 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 C6 Shell 6 SP 6 bf 15 - 18 4.728792639074 -1.735803144240 0.000007491405 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 H7 Shell 7 S 6 bf 19 - 19 5.919748200395 -1.191801709342 1.649633906291 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 H8 Shell 8 S 6 bf 20 - 20 4.658773204484 -3.825334187695 0.000339211144 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 H9 Shell 9 S 6 bf 21 - 21 5.919404465985 -1.192492362824 -1.650112949583 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 C10 Shell 10 SP 6 bf 22 - 25 -4.728431152894 -1.736514504691 0.000000313377 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 H11 Shell 11 S 6 bf 26 - 26 -5.919253277325 -1.193163426387 -1.649954723359 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 H12 Shell 12 S 6 bf 27 - 27 -4.658091062077 -3.826025057901 0.000152660603 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 H13 Shell 13 S 6 bf 28 - 28 -5.919395951882 -1.192819864389 1.649735366347 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 O14 Shell 14 SP 6 bf 29 - 32 -0.000548952483 4.739749903176 0.000005596912 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 H15 Shell 15 S 6 bf 33 - 33 -0.000612417897 5.840333102547 1.451681219410 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 34 - 34 -0.000614440195 5.840217029988 -1.451730524344 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 H17 Shell 17 S 6 bf 35 - 35 0.000333905279 -3.809997470997 0.000082623335 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 35 symmetry adapted cartesian basis functions of A symmetry. There are 35 symmetry adapted basis functions of A symmetry. 35 basis functions, 210 primitive gaussians, 35 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 153.9536529047 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= 35 RedAO= F EigKep= 0.00D+00 NBF= 35 NBsUse= 35 1.00D-04 EigRej= 0.00D+00 NBFU= 35 Initial guess from the checkpoint file: "H:\3rd year lab\Comp\Extenstion\8prod.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=896000. 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) = 0.187913826173 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0087 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 35 NOA= 18 NOB= 18 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=879587. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 54. LinEq1: Iter= 0 NonCon= 54 RMS=3.35D-01 Max=5.24D+00 NDo= 54 AX will form 54 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 54 RMS=4.57D-02 Max=3.05D-01 NDo= 54 LinEq1: Iter= 2 NonCon= 54 RMS=8.45D-03 Max=5.69D-02 NDo= 54 LinEq1: Iter= 3 NonCon= 54 RMS=8.98D-04 Max=5.10D-03 NDo= 54 LinEq1: Iter= 4 NonCon= 54 RMS=9.37D-05 Max=4.25D-04 NDo= 54 LinEq1: Iter= 5 NonCon= 54 RMS=1.25D-05 Max=6.92D-05 NDo= 54 LinEq1: Iter= 6 NonCon= 45 RMS=1.18D-06 Max=7.56D-06 NDo= 54 LinEq1: Iter= 7 NonCon= 5 RMS=1.39D-07 Max=1.00D-06 NDo= 54 LinEq1: Iter= 8 NonCon= 1 RMS=1.42D-08 Max=7.08D-08 NDo= 54 LinEq1: Iter= 9 NonCon= 0 RMS=1.18D-09 Max=7.01D-09 NDo= 54 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.25 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) Virtual (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 -- -1.25702 -1.24280 -1.18556 -1.07630 -0.94519 Alpha occ. eigenvalues -- -0.90570 -0.83658 -0.77574 -0.74910 -0.70437 Alpha occ. eigenvalues -- -0.69035 -0.68467 -0.67381 -0.67149 -0.63698 Alpha occ. eigenvalues -- -0.62211 -0.58770 -0.57318 Alpha virt. eigenvalues -- -0.22921 -0.13282 -0.03872 -0.03506 -0.01469 Alpha virt. eigenvalues -- -0.01015 0.00007 0.01437 0.02314 0.03226 Alpha virt. eigenvalues -- 0.03234 0.04280 0.04352 0.05633 0.07304 Alpha virt. eigenvalues -- 0.07654 0.07702 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.25702 -1.24280 -1.18556 -1.07630 -0.94519 1 1 C 1S 0.19044 0.41449 -0.39959 -0.04843 0.35968 2 1PX -0.03472 -0.07632 -0.11943 0.31208 -0.12566 3 1PY -0.01806 -0.06502 0.06439 -0.01495 0.05197 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.20357 0.46596 0.00001 -0.37700 -0.00001 6 1PX 0.00000 0.00000 -0.26252 0.00001 0.34877 7 1PY 0.05134 0.10411 -0.00002 -0.09871 0.00003 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.19044 0.41447 0.39961 -0.04843 -0.35968 10 1PX 0.03472 0.07633 -0.11942 -0.31207 -0.12565 11 1PY -0.01805 -0.06501 -0.06441 -0.01499 -0.05198 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.08899 0.14507 -0.13943 -0.02433 0.18077 14 5 H 1S 0.08900 0.14506 0.13943 -0.02433 -0.18076 15 6 C 1S 0.09945 0.23145 -0.42085 0.44288 -0.30833 16 1PX -0.04103 -0.09222 0.09237 0.04883 -0.21736 17 1PY 0.01681 0.03305 -0.05243 0.01520 0.09740 18 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 19 7 H 1S 0.03545 0.08222 -0.16408 0.20716 -0.19001 20 8 H 1S 0.03802 0.09106 -0.16025 0.18224 -0.18488 21 9 H 1S 0.03545 0.08222 -0.16408 0.20716 -0.19001 22 10 C 1S 0.09946 0.23144 0.42085 0.44288 0.30833 23 1PX 0.04103 0.09222 0.09236 -0.04884 -0.21734 24 1PY 0.01682 0.03306 0.05245 0.01519 -0.09743 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.03545 0.08221 0.16409 0.20716 0.19001 27 12 H 1S 0.03803 0.09105 0.16025 0.18224 0.18488 28 13 H 1S 0.03545 0.08221 0.16409 0.20716 0.19001 29 14 O 1S 0.76528 -0.34013 -0.00001 0.00119 0.00000 30 1PX -0.00001 0.00001 -0.01327 0.00000 0.03029 31 1PY 0.20799 -0.12126 -0.00001 0.01263 0.00001 32 1PZ -0.00001 0.00001 0.00000 0.00000 0.00000 33 15 H 1S 0.31578 -0.14249 0.00000 0.00232 0.00000 34 16 H 1S 0.31579 -0.14250 0.00000 0.00232 0.00000 35 17 H 1S 0.06706 0.15910 0.00000 -0.10610 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.90570 -0.83658 -0.77574 -0.74910 -0.70437 1 1 C 1S -0.23188 0.00001 0.04204 -0.11915 -0.00002 2 1PX -0.08651 0.00000 0.18493 -0.34487 -0.00001 3 1PY -0.32077 0.00000 0.40098 0.13281 0.00002 4 1PZ 0.00000 0.00530 0.00000 -0.00001 0.30161 5 2 C 1S 0.35718 -0.00001 -0.00001 0.06611 0.00002 6 1PX 0.00003 0.00000 -0.39667 -0.00004 0.00000 7 1PY -0.33863 0.00001 -0.00003 0.36138 -0.00003 8 1PZ 0.00001 0.00455 0.00000 -0.00002 0.30989 9 3 C 1S -0.23189 0.00001 -0.04203 -0.11916 -0.00001 10 1PX 0.08655 0.00000 0.18498 0.34485 0.00001 11 1PY -0.32075 0.00000 -0.40096 0.13284 0.00003 12 1PZ 0.00000 0.00530 0.00000 -0.00001 0.30156 13 4 H 1S -0.29894 0.00000 0.28495 0.03369 0.00001 14 5 H 1S -0.29895 0.00000 -0.28495 0.03367 0.00002 15 6 C 1S 0.08205 0.00000 -0.00951 0.05622 0.00001 16 1PX 0.04614 0.00000 0.12498 0.40034 0.00005 17 1PY -0.17275 0.00000 0.27996 -0.18961 0.00004 18 1PZ 0.00000 0.00255 0.00001 -0.00002 0.48699 19 7 H 1S 0.02636 0.00123 0.08392 0.14384 0.24893 20 8 H 1S 0.13762 0.00000 -0.17491 0.13437 0.00003 21 9 H 1S 0.02639 -0.00123 0.08384 0.14386 -0.24894 22 10 C 1S 0.08206 0.00000 0.00951 0.05622 0.00000 23 1PX -0.04612 0.00000 0.12504 -0.40031 -0.00005 24 1PY -0.17276 0.00000 -0.27994 -0.18968 0.00003 25 1PZ 0.00000 0.00255 0.00000 -0.00002 0.48686 26 11 H 1S 0.02639 -0.00123 -0.08388 0.14386 -0.24885 27 12 H 1S 0.13763 0.00000 0.17491 0.13438 0.00000 28 13 H 1S 0.02637 0.00123 -0.08391 0.14384 0.24888 29 14 O 1S -0.01336 0.00001 -0.00002 0.03544 0.00002 30 1PX 0.00000 0.00000 0.09606 0.00001 0.00000 31 1PY 0.10796 0.00003 0.00005 -0.08434 -0.00004 32 1PZ 0.00001 0.82317 0.00000 0.00001 -0.00681 33 15 H 1S 0.01935 0.40143 0.00001 -0.01814 -0.00337 34 16 H 1S 0.01934 -0.40142 0.00001 -0.01815 0.00335 35 17 H 1S 0.34651 -0.00001 0.00000 -0.18587 0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -0.69035 -0.68467 -0.67381 -0.67149 -0.63698 1 1 C 1S 0.06507 0.00001 -0.03647 -0.03301 -0.01401 2 1PX -0.03936 -0.00003 -0.00975 0.37535 -0.16103 3 1PY -0.12157 0.00004 0.10583 -0.22754 -0.16994 4 1PZ 0.00002 -0.18513 -0.00004 -0.00002 -0.00001 5 2 C 1S -0.07486 0.00000 0.13740 0.00007 0.00001 6 1PX 0.00001 0.00000 0.00012 -0.23700 0.31101 7 1PY 0.35961 -0.00001 -0.20946 -0.00006 0.00002 8 1PZ 0.00002 0.00004 -0.00003 0.00000 0.00000 9 3 C 1S 0.06508 -0.00001 -0.03650 0.03299 0.01401 10 1PX 0.03927 -0.00004 0.00936 0.37534 -0.16105 11 1PY -0.12160 -0.00004 0.10557 0.22765 0.16993 12 1PZ 0.00004 0.18521 -0.00002 0.00002 0.00000 13 4 H 1S -0.12484 0.00004 0.03298 -0.19130 -0.16083 14 5 H 1S -0.12489 -0.00003 0.03275 0.19128 0.16083 15 6 C 1S 0.02308 -0.00001 -0.02407 0.03898 -0.01807 16 1PX -0.11127 0.00001 0.27832 -0.35936 0.27093 17 1PY -0.07350 -0.00006 0.37744 0.25349 0.37527 18 1PZ 0.00002 -0.54856 -0.00008 -0.00006 -0.00004 19 7 H 1S -0.04407 -0.28694 0.16111 -0.08101 0.16689 20 8 H 1S 0.05208 -0.00003 -0.26454 -0.14869 -0.28030 21 9 H 1S -0.04406 0.28699 0.16108 -0.08096 0.16681 22 10 C 1S 0.02308 0.00001 -0.02404 -0.03900 0.01807 23 1PX 0.11135 0.00004 -0.27803 -0.35959 0.27094 24 1PY -0.07336 0.00003 0.37773 -0.25314 -0.37518 25 1PZ 0.00008 0.54867 -0.00001 0.00006 0.00003 26 11 H 1S -0.04411 -0.28704 0.16101 0.08112 -0.16682 27 12 H 1S 0.05200 0.00002 -0.26474 0.14841 0.28027 28 13 H 1S -0.04404 0.28700 0.16106 0.08117 -0.16684 29 14 O 1S -0.34221 0.00003 -0.18928 -0.00014 -0.00003 30 1PX -0.00002 0.00002 0.00006 -0.15118 -0.20981 31 1PY 0.69576 -0.00006 0.36192 0.00027 0.00004 32 1PZ -0.00003 0.00000 -0.00001 0.00000 0.00000 33 15 H 1S 0.18031 -0.00002 0.09910 0.00008 0.00001 34 16 H 1S 0.18031 -0.00002 0.09910 0.00008 0.00001 35 17 H 1S -0.27702 0.00000 0.19632 0.00006 0.00001 16 17 18 19 20 O O O V V Eigenvalues -- -0.62211 -0.58770 -0.57318 -0.22921 -0.13282 1 1 C 1S -0.00974 -0.04729 0.00000 0.00000 0.00000 2 1PX -0.02897 0.00760 0.00000 0.00000 0.00000 3 1PY -0.33277 -0.13373 0.00000 0.00001 -0.00001 4 1PZ -0.00001 0.00000 0.34433 0.67902 -0.53396 5 2 C 1S 0.04277 0.00000 0.00000 0.00000 0.00000 6 1PX -0.00002 0.06105 0.00000 0.00000 0.00000 7 1PY 0.37447 -0.00001 0.00002 0.00000 0.00002 8 1PZ -0.00003 0.00000 0.71207 0.00000 0.62868 9 3 C 1S -0.00975 0.04730 0.00000 0.00000 0.00000 10 1PX 0.02899 0.00758 0.00000 0.00000 0.00000 11 1PY -0.33279 0.13377 0.00000 -0.00001 -0.00001 12 1PZ -0.00001 0.00000 0.34432 -0.67902 -0.53396 13 4 H 1S -0.27760 -0.06843 -0.00001 0.00000 0.00000 14 5 H 1S -0.27761 0.06845 -0.00001 0.00000 0.00000 15 6 C 1S 0.03874 0.00845 0.00000 0.00000 0.00000 16 1PX -0.01448 -0.00439 0.00000 0.00000 0.00000 17 1PY 0.29647 0.09163 0.00001 0.00000 0.00000 18 1PZ 0.00000 0.00000 -0.27223 -0.10611 0.04026 19 7 H 1S 0.06604 0.01927 -0.16398 -0.11761 0.08843 20 8 H 1S -0.20579 -0.06580 -0.00005 -0.00003 0.00002 21 9 H 1S 0.06597 0.01925 0.16402 0.11764 -0.08846 22 10 C 1S 0.03874 -0.00846 0.00000 0.00000 0.00000 23 1PX 0.01447 -0.00438 0.00000 0.00000 0.00000 24 1PY 0.29647 -0.09165 0.00001 0.00000 0.00000 25 1PZ 0.00000 0.00001 -0.27224 0.10612 0.04026 26 11 H 1S 0.06598 -0.01926 0.16401 -0.11763 -0.08845 27 12 H 1S -0.20578 0.06581 -0.00002 0.00001 0.00001 28 13 H 1S 0.06601 -0.01927 -0.16399 0.11762 0.08844 29 14 O 1S 0.17395 -0.00001 0.00000 0.00000 0.00000 30 1PX 0.00007 0.95886 0.00000 0.00000 0.00000 31 1PY -0.27851 0.00007 0.00000 0.00000 0.00000 32 1PZ 0.00001 0.00000 -0.00377 0.00000 0.00151 33 15 H 1S -0.09237 0.00001 -0.00199 0.00000 0.00115 34 16 H 1S -0.09237 0.00001 0.00198 0.00000 -0.00115 35 17 H 1S -0.27247 0.00001 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- -0.03872 -0.03506 -0.01469 -0.01015 0.00007 1 1 C 1S 0.38510 -0.02380 -0.11343 -0.43091 -0.12302 2 1PX 0.12763 0.50950 -0.12677 -0.02005 0.45676 3 1PY -0.25479 -0.02245 -0.29088 0.19574 -0.00889 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S -0.21147 -0.00001 -0.07367 -0.00003 0.40552 6 1PX 0.00001 0.44232 -0.00008 0.51874 0.00000 7 1PY -0.22855 0.00003 -0.17669 -0.00001 0.38023 8 1PZ 0.00001 0.00000 0.00001 0.00000 -0.00001 9 3 C 1S 0.38510 0.02382 -0.11361 0.43086 -0.12301 10 1PX -0.12761 0.50949 0.12684 -0.01994 -0.45675 11 1PY -0.25481 0.02253 -0.29082 -0.19587 -0.00905 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S -0.03511 0.03911 0.33783 0.16911 0.06725 14 5 H 1S -0.03512 -0.03912 0.33794 -0.16896 0.06732 15 6 C 1S -0.19524 -0.14124 0.01717 0.13364 -0.04892 16 1PX 0.36299 0.30814 -0.05524 -0.25850 0.21184 17 1PY -0.19315 -0.12531 -0.03233 0.15565 -0.03922 18 1PZ 0.00000 -0.00001 0.00000 -0.00001 -0.00001 19 7 H 1S -0.00180 -0.06847 0.04467 -0.00536 -0.10262 20 8 H 1S -0.05814 0.00419 -0.09275 0.05712 0.03677 21 9 H 1S -0.00181 -0.06846 0.04464 -0.00536 -0.10260 22 10 C 1S -0.19525 0.14123 0.01722 -0.13363 -0.04893 23 1PX -0.36297 0.30811 0.05536 -0.25844 -0.21185 24 1PY -0.19321 0.12535 -0.03226 -0.15570 -0.03929 25 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 26 11 H 1S -0.00181 0.06846 0.04465 0.00539 -0.10259 27 12 H 1S -0.05814 -0.00419 -0.09273 -0.05716 0.03673 28 13 H 1S -0.00181 0.06847 0.04466 0.00538 -0.10260 29 14 O 1S 0.03606 0.00000 -0.24469 -0.00004 -0.10276 30 1PX 0.00000 -0.00393 0.00003 -0.02267 0.00001 31 1PY 0.03316 0.00000 -0.28727 -0.00005 -0.13820 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S -0.05255 -0.00001 0.38291 0.00006 0.16994 34 16 H 1S -0.05255 -0.00001 0.38289 0.00006 0.16993 35 17 H 1S -0.11168 0.00000 -0.19571 -0.00005 0.06634 26 27 28 29 30 V V V V V Eigenvalues -- 0.01437 0.02314 0.03226 0.03234 0.04280 1 1 C 1S -0.13849 0.19479 0.00000 0.00000 -0.00670 2 1PX -0.01637 -0.07808 -0.00002 0.00003 -0.08916 3 1PY -0.40086 0.17393 -0.00003 0.00003 -0.07416 4 1PZ 0.00000 0.00000 0.06688 -0.07427 -0.00001 5 2 C 1S 0.00008 -0.21331 -0.00001 0.00002 0.02686 6 1PX -0.13047 -0.00002 -0.00003 0.00001 -0.00015 7 1PY 0.00001 0.04122 -0.00001 0.00002 -0.19749 8 1PZ 0.00000 0.00000 0.00070 0.04075 0.00001 9 3 C 1S 0.13835 0.19487 0.00000 0.00000 -0.00666 10 1PX -0.01653 0.07804 0.00000 -0.00001 0.08898 11 1PY 0.40074 0.17412 0.00002 0.00001 -0.07366 12 1PZ 0.00000 0.00000 -0.06940 -0.07192 0.00000 13 4 H 1S 0.49537 -0.35186 0.00003 -0.00002 0.06993 14 5 H 1S -0.49515 -0.35211 -0.00001 -0.00001 0.06951 15 6 C 1S -0.01501 -0.02128 0.00002 -0.00002 0.05396 16 1PX -0.01167 0.02851 0.00003 -0.00003 0.17612 17 1PY -0.13737 0.07967 0.00004 -0.00005 0.36275 18 1PZ 0.00001 -0.00001 -0.42579 0.44003 0.00006 19 7 H 1S 0.06927 -0.02410 0.38527 -0.39817 -0.23861 20 8 H 1S -0.18977 0.11656 0.00013 -0.00014 0.38987 21 9 H 1S 0.06922 -0.02409 -0.38546 0.39837 -0.23835 22 10 C 1S 0.01502 -0.02128 -0.00001 -0.00001 0.05383 23 1PX -0.01171 -0.02855 0.00002 0.00001 -0.17560 24 1PY 0.13732 0.07974 -0.00002 -0.00002 0.36175 25 1PZ 0.00000 0.00000 0.44070 0.42510 0.00003 26 11 H 1S -0.06924 -0.02413 0.39890 0.38480 -0.23774 27 12 H 1S 0.18970 0.11666 -0.00007 -0.00006 0.38882 28 13 H 1S -0.06926 -0.02414 -0.39882 -0.38472 -0.23786 29 14 O 1S 0.00004 -0.20238 0.00000 -0.00001 0.01597 30 1PX -0.05140 0.00000 0.00000 0.00000 -0.00002 31 1PY 0.00005 -0.34698 0.00000 -0.00001 0.03372 32 1PZ 0.00000 0.00000 0.00000 0.00025 0.00000 33 15 H 1S -0.00006 0.37881 0.00000 0.00014 -0.03354 34 16 H 1S -0.00006 0.37879 -0.00001 -0.00012 -0.03354 35 17 H 1S -0.00005 0.25148 0.00000 0.00001 -0.24473 31 32 33 34 35 V V V V V Eigenvalues -- 0.04352 0.05633 0.07304 0.07654 0.07702 1 1 C 1S 0.01545 -0.03857 0.00000 0.00592 0.01236 2 1PX 0.06791 -0.06394 0.00000 0.06311 -0.08704 3 1PY 0.17429 -0.22495 0.00000 -0.06258 0.04521 4 1PZ 0.00001 0.00000 -0.00033 0.00000 0.00000 5 2 C 1S 0.00005 -0.42087 0.00000 -0.00001 -0.05574 6 1PX 0.11666 -0.00002 0.00000 -0.01037 0.00000 7 1PY -0.00028 0.38563 0.00000 0.00000 -0.02561 8 1PZ 0.00000 -0.00001 0.00017 0.00000 0.00000 9 3 C 1S -0.01547 -0.03858 0.00000 -0.00592 0.01236 10 1PX 0.06818 0.06398 0.00000 0.06312 0.08702 11 1PY -0.17447 -0.22496 0.00000 0.06260 0.04521 12 1PZ 0.00000 0.00000 -0.00033 0.00000 0.00000 13 4 H 1S -0.15275 0.19165 0.00000 0.02817 -0.02815 14 5 H 1S 0.15293 0.19168 0.00000 -0.02818 -0.02814 15 6 C 1S -0.04835 -0.01647 0.00000 -0.43057 0.42836 16 1PX -0.21162 0.05462 0.00000 -0.13844 0.14371 17 1PY -0.35065 0.08347 0.00000 0.11798 -0.11080 18 1PZ -0.00007 0.00002 0.00005 -0.00001 0.00001 19 7 H 1S 0.24931 -0.03798 0.00006 0.27089 -0.27241 20 8 H 1S -0.37283 0.07007 0.00000 0.35479 -0.34864 21 9 H 1S 0.24904 -0.03792 -0.00005 0.27087 -0.27239 22 10 C 1S 0.04851 -0.01647 0.00000 0.43066 0.42827 23 1PX -0.21217 -0.05464 0.00000 -0.13845 -0.14366 24 1PY 0.35162 0.08348 0.00000 -0.11803 -0.11080 25 1PZ 0.00003 0.00001 0.00005 0.00000 0.00000 26 11 H 1S -0.24978 -0.03795 -0.00005 -0.27093 -0.27233 27 12 H 1S 0.37390 0.07009 0.00000 -0.35488 -0.34858 28 13 H 1S -0.24990 -0.03797 0.00006 -0.27093 -0.27234 29 14 O 1S 0.00003 0.03298 -0.00001 0.00000 -0.00142 30 1PX 0.01458 0.00000 0.00000 -0.00249 0.00000 31 1PY 0.00006 0.07865 0.00001 0.00000 -0.00502 32 1PZ 0.00000 0.00000 0.56773 0.00000 0.00000 33 15 H 1S -0.00006 -0.07423 -0.58209 0.00000 0.00443 34 16 H 1S -0.00006 -0.07423 0.58211 0.00000 0.00443 35 17 H 1S -0.00036 0.65878 0.00000 0.00001 0.04991 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.15674 2 1PX 0.01136 0.92891 3 1PY 0.09280 -0.00572 1.05639 4 1PZ 0.00000 0.00000 -0.00001 0.48766 5 2 C 1S 0.29831 -0.42718 -0.24948 0.00000 1.11790 6 1PX 0.42848 -0.44878 -0.32985 0.00001 0.00001 7 1PY 0.24117 -0.31772 -0.08020 0.00002 -0.08114 8 1PZ 0.00000 0.00001 0.00001 0.67734 0.00000 9 3 C 1S -0.02060 0.01211 -0.01133 0.00000 0.29831 10 1PX -0.01211 -0.00436 0.00916 0.00000 0.42722 11 1PY -0.01133 -0.00916 -0.00837 0.00000 -0.24941 12 1PZ 0.00000 0.00000 0.00000 0.35051 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0.45120 -0.51075 24 1PY 0.00211 -0.00341 0.00000 0.21442 -0.30768 25 1PZ 0.00000 0.00000 -0.08589 0.00000 0.00000 26 11 H 1S -0.03161 0.01623 0.07929 -0.00334 -0.01074 27 12 H 1S 0.01802 -0.01503 -0.00001 0.01081 0.00861 28 13 H 1S -0.03162 0.01623 -0.07928 -0.00334 -0.01075 29 14 O 1S 0.00000 0.00564 0.00000 -0.02696 0.00216 30 1PX 0.01012 0.00000 0.00000 0.03437 -0.00027 31 1PY 0.00000 -0.00026 0.00000 0.01709 -0.00596 32 1PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 33 15 H 1S 0.00000 -0.00493 -0.00126 0.01533 0.00028 34 16 H 1S 0.00000 -0.00493 0.00126 0.01533 0.00028 35 17 H 1S 0.00006 -0.79359 0.00002 0.00623 -0.00689 11 12 13 14 15 11 1PY 1.05640 12 1PZ -0.00001 0.48765 13 4 H 1S 0.01206 0.00000 0.82851 14 5 H 1S 0.79084 -0.00001 0.02667 0.82850 15 6 C 1S -0.01339 0.00000 -0.02062 -0.00103 1.09259 16 1PX 0.02198 0.00000 0.03495 -0.00082 0.04136 17 1PY -0.00509 0.00000 -0.03986 0.00167 -0.02967 18 1PZ 0.00000 -0.09692 0.00000 0.00000 0.00001 19 7 H 1S 0.00252 -0.06907 -0.00147 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0.04361 0.78089 21 9 H 1S 0.43896 0.23121 -0.64668 0.07637 0.04364 22 10 C 1S 0.00933 -0.00264 0.00000 0.00277 -0.00163 23 1PX 0.01822 -0.00570 0.00000 0.00451 -0.00277 24 1PY 0.00571 -0.00139 0.00000 0.00166 -0.00039 25 1PZ 0.00000 0.00000 0.02046 0.01679 0.00000 26 11 H 1S -0.00451 0.00166 -0.01679 -0.01354 0.00056 27 12 H 1S 0.00277 -0.00039 0.00000 0.00057 -0.00075 28 13 H 1S -0.00451 0.00166 0.01679 0.01239 0.00057 29 14 O 1S -0.00697 0.00493 0.00000 0.00047 -0.00449 30 1PX -0.00501 0.00278 0.00000 0.00041 -0.00422 31 1PY 0.00349 0.00005 0.00000 -0.00002 0.00087 32 1PZ 0.00000 0.00000 -0.00039 -0.00013 0.00000 33 15 H 1S 0.00552 -0.00494 -0.00015 -0.00048 0.00369 34 16 H 1S 0.00552 -0.00494 0.00015 -0.00040 0.00369 35 17 H 1S 0.01673 -0.01229 0.00000 0.00346 0.02023 21 22 23 24 25 21 9 H 1S 0.76123 22 10 C 1S 0.00277 1.09259 23 1PX 0.00451 -0.04135 1.07799 24 1PY 0.00166 -0.02968 -0.08243 1.21448 25 1PZ -0.01679 0.00000 0.00000 0.00000 1.22439 26 11 H 1S 0.01240 0.48609 -0.43904 0.23122 -0.64663 27 12 H 1S 0.00057 0.49767 0.07222 -0.82999 0.00007 28 13 H 1S -0.01354 0.48609 -0.43910 0.23134 0.64655 29 14 O 1S 0.00047 0.00441 0.00697 0.00493 0.00000 30 1PX 0.00041 -0.00267 -0.00501 -0.00278 0.00000 31 1PY -0.00002 -0.00221 -0.00349 0.00005 0.00000 32 1PZ 0.00013 0.00000 0.00000 0.00000 -0.00039 33 15 H 1S -0.00040 -0.00356 -0.00552 -0.00494 -0.00015 34 16 H 1S -0.00048 -0.00356 -0.00552 -0.00494 0.00015 35 17 H 1S 0.00346 -0.01436 -0.01673 -0.01229 0.00000 26 27 28 29 30 26 11 H 1S 0.76123 27 12 H 1S 0.04363 0.78089 28 13 H 1S 0.07638 0.04361 0.76123 29 14 O 1S 0.00047 -0.00449 0.00047 1.77193 30 1PX -0.00041 0.00422 -0.00041 0.00002 1.99322 31 1PY -0.00002 0.00087 -0.00002 -0.31810 0.00003 32 1PZ 0.00013 0.00000 -0.00013 0.00001 0.00000 33 15 H 1S -0.00040 0.00369 -0.00048 0.38540 -0.00003 34 16 H 1S -0.00048 0.00369 -0.00040 0.38541 -0.00003 35 17 H 1S 0.00346 0.02023 0.00346 -0.00780 0.00000 31 32 33 34 35 31 1PY 1.53907 32 1PZ -0.00001 1.35535 33 15 H 1S 0.54733 0.66093 0.66551 34 16 H 1S 0.54728 -0.66097 0.02088 0.66552 35 17 H 1S 0.00120 0.00000 0.00602 0.00602 0.77040 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.15674 2 1PX 0.00000 0.92891 3 1PY 0.00000 0.00000 1.05639 4 1PZ 0.00000 0.00000 0.00000 0.48766 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11790 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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1S 0.00000 0.00000 0.76123 29 14 O 1S 0.00000 0.00000 0.00000 1.77193 30 1PX 0.00000 0.00000 0.00000 0.00000 1.99322 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.53907 32 1PZ 0.00000 1.35535 33 15 H 1S 0.00000 0.00000 0.66551 34 16 H 1S 0.00000 0.00000 0.00000 0.66552 35 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.77040 Gross orbital populations: 1 1 1 C 1S 1.15674 2 1PX 0.92891 3 1PY 1.05639 4 1PZ 0.48766 5 2 C 1S 1.11790 6 1PX 1.00905 7 1PY 1.16381 8 1PZ 1.20620 9 3 C 1S 1.15675 10 1PX 0.92890 11 1PY 1.05640 12 1PZ 0.48765 13 4 H 1S 0.82851 14 5 H 1S 0.82850 15 6 C 1S 1.09259 16 1PX 1.07797 17 1PY 1.21451 18 1PZ 1.22439 19 7 H 1S 0.76124 20 8 H 1S 0.78089 21 9 H 1S 0.76123 22 10 C 1S 1.09259 23 1PX 1.07799 24 1PY 1.21448 25 1PZ 1.22439 26 11 H 1S 0.76123 27 12 H 1S 0.78089 28 13 H 1S 0.76123 29 14 O 1S 1.77193 30 1PX 1.99322 31 1PY 1.53907 32 1PZ 1.35535 33 15 H 1S 0.66551 34 16 H 1S 0.66552 35 17 H 1S 0.77040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.629698 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.496975 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.629701 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.828510 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.828500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.609452 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.761236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.780894 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.761225 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609452 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.761228 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.780895 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.761232 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.659577 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.665512 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.665517 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.770396 Mulliken charges: 1 1 C 0.370302 2 C -0.496975 3 C 0.370299 4 H 0.171490 5 H 0.171500 6 C -0.609452 7 H 0.238764 8 H 0.219106 9 H 0.238775 10 C -0.609452 11 H 0.238772 12 H 0.219105 13 H 0.238768 14 O -0.659577 15 H 0.334488 16 H 0.334483 17 H 0.229604 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.541793 2 C -0.267371 3 C 0.541800 6 C 0.087192 10 C 0.087193 14 O 0.009394 APT charges: 1 1 C 1.203192 2 C -1.552334 3 C 1.203193 4 H 0.174450 5 H 0.174480 6 C -1.231609 7 H 0.362308 8 H 0.280847 9 H 0.362328 10 C -1.231618 11 H 0.362327 12 H 0.280845 13 H 0.362316 14 O -0.725808 15 H 0.361289 16 H 0.361280 17 H 0.252517 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.377642 2 C -1.299818 3 C 1.377673 6 C -0.226125 10 C -0.226130 14 O -0.003239 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.9470 Z= -0.0003 Tot= 0.9470 N-N= 1.539536529047D+02 E-N=-2.563968042643D+02 KE=-2.149737273517D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.257019 -0.938519 2 O -1.242803 -1.015386 3 O -1.185562 -0.993645 4 O -1.076301 -0.901062 5 O -0.945191 -0.761054 6 O -0.905699 -0.724896 7 O -0.836581 -0.501147 8 O -0.775738 -0.555442 9 O -0.749097 -0.516172 10 O -0.704367 -0.513412 11 O -0.690355 -0.409614 12 O -0.684665 -0.508814 13 O -0.673809 -0.471166 14 O -0.671490 -0.435725 15 O -0.636980 -0.445524 16 O -0.622113 -0.433898 17 O -0.587699 -0.225514 18 O -0.573183 -0.397695 19 V -0.229210 -0.305706 20 V -0.132822 -0.240720 21 V -0.038720 -0.193774 22 V -0.035056 -0.150309 23 V -0.014687 -0.227550 24 V -0.010150 -0.173250 25 V 0.000066 -0.159028 26 V 0.014369 -0.234784 27 V 0.023143 -0.207159 28 V 0.032256 -0.231665 29 V 0.032336 -0.231360 30 V 0.042800 -0.224871 31 V 0.043520 -0.218970 32 V 0.056326 -0.223679 33 V 0.073044 -0.116299 34 V 0.076544 -0.236794 35 V 0.077016 -0.235283 Total kinetic energy from orbitals=-2.149737273517D+01 Exact polarizability: 98.295 0.004 38.406 -0.001 0.001 23.052 Approx polarizability: 55.551 0.002 26.551 0.000 0.000 15.615 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2302 -0.8987 -0.4424 -0.0012 0.1588 0.8245 Low frequencies --- 38.6736 39.8051 70.4661 Diagonal vibrational polarizability: 82.3297299 20.5673277 214.3371050 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 -- 38.6735 39.8051 70.4661 Red. masses -- 1.0183 1.0581 1.6776 Frc consts -- 0.0009 0.0010 0.0049 IR Inten -- 0.0110 8.7795 4.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.15 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.15 4 1 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.44 5 1 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.44 6 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 7 1 0.19 0.32 -0.22 -0.15 -0.30 0.21 0.19 0.02 -0.23 8 1 0.00 0.00 0.40 0.00 0.00 -0.36 0.00 0.00 -0.06 9 1 -0.19 -0.32 -0.22 0.15 0.30 0.21 -0.19 -0.02 -0.23 10 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 11 1 -0.17 0.30 0.21 -0.17 0.32 0.23 0.19 -0.02 -0.23 12 1 0.00 0.00 -0.38 0.00 0.00 -0.39 0.00 0.00 -0.06 13 1 0.17 -0.30 0.21 0.17 -0.32 0.23 -0.19 0.02 -0.23 14 8 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 15 1 0.01 0.00 0.00 0.00 0.05 -0.08 0.00 0.14 -0.16 16 1 -0.01 0.00 0.00 0.00 -0.05 -0.08 0.00 -0.14 -0.16 17 1 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.30 4 5 6 A A A Frequencies -- 102.4117 148.9008 151.9570 Red. masses -- 4.0124 5.6298 2.6511 Frc consts -- 0.0248 0.0735 0.0361 IR Inten -- 0.0201 6.9808 0.3346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.09 0.00 0.00 0.12 0.00 0.00 0.00 0.01 2 6 -0.07 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.33 3 6 -0.12 -0.09 0.00 0.00 0.12 0.00 0.00 0.00 0.01 4 1 -0.19 0.09 0.00 0.02 0.12 0.00 0.00 0.00 -0.21 5 1 -0.19 -0.09 0.00 -0.02 0.12 0.00 0.00 0.00 -0.21 6 6 -0.07 0.19 0.00 0.02 0.14 0.00 0.00 0.00 -0.15 7 1 -0.09 0.25 0.00 0.01 0.16 0.00 0.05 -0.10 -0.15 8 1 0.03 0.19 0.00 0.04 0.14 0.00 0.00 0.00 -0.24 9 1 -0.09 0.25 0.00 0.01 0.16 0.00 -0.05 0.10 -0.15 10 6 -0.07 -0.19 0.00 -0.02 0.14 0.00 0.00 0.00 -0.15 11 1 -0.09 -0.25 0.00 -0.01 0.16 0.00 0.05 0.10 -0.15 12 1 0.03 -0.19 0.00 -0.04 0.14 0.00 0.00 0.00 -0.24 13 1 -0.09 -0.25 0.00 -0.01 0.16 0.00 -0.05 -0.10 -0.15 14 8 0.32 0.00 0.00 0.00 -0.50 0.00 0.00 0.00 0.00 15 1 0.41 0.00 0.00 0.00 -0.49 0.00 0.00 -0.10 0.07 16 1 0.41 0.00 0.00 0.00 -0.49 0.00 0.00 0.10 0.07 17 1 0.01 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.69 7 8 9 A A A Frequencies -- 182.9934 206.8436 239.3603 Red. masses -- 1.1688 2.6868 1.5599 Frc consts -- 0.0231 0.0677 0.0527 IR Inten -- 0.0000 1.4523 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.05 0.12 0.00 0.00 0.00 0.15 2 6 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.08 -0.05 0.12 0.00 0.00 0.00 -0.15 4 1 0.00 0.00 0.23 0.22 0.10 0.00 0.00 0.00 0.38 5 1 0.00 0.00 -0.23 -0.22 0.10 0.00 0.00 0.00 -0.38 6 6 0.00 0.00 -0.04 -0.09 -0.17 0.00 0.00 0.00 -0.04 7 1 0.08 -0.04 -0.08 -0.02 -0.32 0.00 0.13 -0.08 -0.11 8 1 0.00 0.00 -0.09 -0.34 -0.16 0.00 0.00 0.00 -0.15 9 1 -0.08 0.04 -0.08 -0.02 -0.32 0.00 -0.13 0.08 -0.11 10 6 0.00 0.00 0.04 0.09 -0.17 0.00 0.00 0.00 0.04 11 1 -0.08 -0.04 0.08 0.02 -0.32 0.00 -0.13 -0.08 0.11 12 1 0.00 0.00 0.09 0.34 -0.16 0.00 0.00 0.00 0.15 13 1 0.08 0.04 0.08 0.02 -0.32 0.00 0.13 0.08 0.11 14 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 15 1 -0.64 0.00 0.00 0.00 -0.02 0.00 0.48 0.00 0.00 16 1 0.64 0.00 0.00 0.00 -0.02 0.00 -0.48 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 306.3518 409.0204 457.3029 Red. masses -- 1.1465 1.1959 2.6005 Frc consts -- 0.0634 0.1179 0.3204 IR Inten -- 87.3922 197.8269 6.6627 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.02 0.00 0.04 0.22 0.00 2 6 0.00 0.00 0.02 0.01 0.00 0.00 0.15 0.00 0.00 3 6 0.00 0.00 -0.03 0.00 -0.02 0.00 0.04 -0.22 0.00 4 1 0.00 0.00 -0.07 0.02 0.02 0.00 0.05 0.20 0.00 5 1 0.00 0.00 -0.07 0.02 -0.02 0.00 0.05 -0.20 0.00 6 6 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.10 -0.04 0.00 7 1 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.02 -0.24 0.00 8 1 0.00 0.00 0.02 -0.04 0.00 0.00 -0.41 -0.03 0.00 9 1 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.24 0.00 10 6 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.10 0.04 0.00 11 1 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.02 0.24 0.00 12 1 0.00 0.00 0.02 -0.04 0.00 0.00 -0.41 0.03 0.00 13 1 0.02 0.02 0.00 0.00 0.01 0.00 -0.02 0.24 0.00 14 8 0.00 0.00 0.09 0.11 0.00 0.00 -0.02 0.00 0.00 15 1 0.00 0.60 -0.36 -0.70 0.00 0.00 0.16 0.00 0.00 16 1 0.00 -0.60 -0.36 -0.70 0.00 0.00 0.16 0.00 0.00 17 1 0.00 0.00 0.10 0.03 0.00 0.00 0.38 0.00 0.00 13 14 15 A A A Frequencies -- 478.7591 810.0713 829.3365 Red. masses -- 3.8255 1.1021 1.2343 Frc consts -- 0.5166 0.4261 0.5002 IR Inten -- 2.3735 0.0000 32.8745 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 2 6 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.10 3 6 -0.19 -0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 4 1 0.31 -0.07 0.00 0.00 0.00 0.52 0.00 0.00 0.33 5 1 -0.31 -0.07 0.00 0.00 0.00 -0.52 0.00 0.00 0.33 6 6 0.26 -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 -0.07 7 1 0.25 0.02 -0.01 -0.25 0.18 0.10 -0.32 0.21 0.13 8 1 0.37 -0.03 0.00 0.00 0.00 0.11 0.00 0.00 0.15 9 1 0.25 0.02 0.01 0.25 -0.18 0.10 0.32 -0.21 0.13 10 6 -0.26 -0.04 0.00 0.00 0.00 0.04 0.00 0.00 -0.07 11 1 -0.25 0.02 0.01 0.25 0.18 -0.10 -0.32 -0.21 0.13 12 1 -0.37 -0.03 0.00 0.00 0.00 -0.11 0.00 0.00 0.15 13 1 -0.25 0.02 -0.01 -0.25 -0.18 -0.10 0.32 0.21 0.13 14 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 16 1 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 17 1 0.00 0.17 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 16 17 18 A A A Frequencies -- 939.6242 941.8135 986.7603 Red. masses -- 1.1217 1.3397 1.2877 Frc consts -- 0.5835 0.7001 0.7387 IR Inten -- 67.0229 39.8366 15.0747 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.03 0.00 0.02 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.09 0.00 0.06 0.00 0.00 3 6 0.00 0.00 0.02 0.01 -0.03 0.00 0.02 -0.02 0.00 4 1 0.00 0.00 -0.39 0.16 -0.03 0.00 0.18 0.02 0.00 5 1 0.00 0.00 -0.39 -0.16 -0.03 0.00 0.18 -0.02 0.00 6 6 0.00 0.00 -0.01 -0.08 -0.06 0.00 -0.07 -0.08 0.00 7 1 0.02 -0.05 -0.01 -0.22 0.31 0.01 -0.21 0.28 0.01 8 1 0.00 0.00 0.04 0.41 -0.05 0.00 0.41 -0.06 0.00 9 1 -0.03 0.05 -0.01 -0.22 0.31 -0.01 -0.21 0.28 -0.01 10 6 0.00 0.00 -0.01 0.08 -0.06 0.00 -0.07 0.08 0.00 11 1 0.03 0.05 -0.01 0.22 0.31 -0.01 -0.21 -0.28 0.01 12 1 0.00 0.00 0.04 -0.41 -0.05 0.00 0.41 0.06 0.00 13 1 -0.02 -0.05 -0.01 0.22 0.31 0.01 -0.21 -0.28 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 -0.82 0.00 0.07 0.00 0.28 0.00 0.00 19 20 21 A A A Frequencies -- 1033.6233 1075.3401 1115.2385 Red. masses -- 1.7476 1.9629 1.1122 Frc consts -- 1.1001 1.3374 0.8150 IR Inten -- 0.0000 166.5537 665.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.00 0.00 0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.14 0.01 0.00 0.00 3 6 0.00 0.00 -0.15 0.00 0.00 0.16 -0.02 0.00 0.00 4 1 0.00 0.00 -0.42 0.00 0.00 -0.46 -0.01 0.00 0.00 5 1 0.00 0.00 0.42 0.00 0.00 -0.46 -0.01 0.00 0.00 6 6 0.00 0.00 -0.11 0.00 0.00 -0.09 0.06 0.02 0.00 7 1 -0.31 0.17 0.10 -0.25 0.16 0.08 -0.30 -0.22 0.31 8 1 0.00 0.00 0.14 0.00 0.00 0.08 0.13 0.01 0.00 9 1 0.31 -0.17 0.10 0.25 -0.16 0.08 -0.30 -0.22 -0.31 10 6 0.00 0.00 0.11 0.00 0.00 -0.09 0.06 -0.02 0.00 11 1 0.31 0.17 -0.10 -0.25 -0.16 0.08 -0.30 0.22 0.31 12 1 0.00 0.00 -0.14 0.00 0.00 0.08 0.13 -0.01 0.00 13 1 -0.31 -0.17 -0.10 0.25 0.16 0.08 -0.30 0.22 -0.31 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.30 0.05 0.00 0.00 22 23 24 A A A Frequencies -- 1126.8139 1177.8991 1181.7029 Red. masses -- 1.0755 1.0703 1.0774 Frc consts -- 0.8046 0.8750 0.8864 IR Inten -- 60.6881 0.0000 246.4405 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 0.00 0.00 0.05 0.00 0.00 0.05 5 1 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 6 6 -0.05 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 7 1 0.30 0.22 -0.31 0.03 -0.31 0.05 0.02 -0.30 0.05 8 1 -0.16 -0.01 0.00 0.00 0.00 0.55 0.00 0.00 0.55 9 1 0.30 0.22 0.31 -0.03 0.31 0.05 -0.02 0.30 0.05 10 6 0.05 -0.03 0.00 0.00 0.00 0.05 0.00 0.00 -0.06 11 1 -0.30 0.22 0.31 -0.03 -0.31 -0.05 0.02 0.30 0.05 12 1 0.16 -0.01 0.00 0.00 0.00 -0.55 0.00 0.00 0.55 13 1 -0.30 0.22 -0.31 0.03 0.31 -0.05 -0.02 -0.30 0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 25 26 27 A A A Frequencies -- 1214.8327 1235.9175 1242.5552 Red. masses -- 1.8362 2.2955 1.1297 Frc consts -- 1.5966 2.0659 1.0276 IR Inten -- 0.1170 60.3724 37.7484 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.08 0.00 -0.05 0.18 0.00 -0.04 -0.01 0.00 2 6 0.10 0.00 0.00 0.00 -0.12 0.00 -0.07 0.00 0.00 3 6 0.11 0.08 0.00 0.05 0.18 0.00 -0.04 0.01 0.00 4 1 0.19 -0.07 0.00 -0.32 0.16 0.00 0.67 -0.03 0.00 5 1 0.19 0.07 0.00 0.31 0.16 0.00 0.67 0.03 0.00 6 6 -0.09 0.07 0.00 0.06 -0.12 0.00 0.00 0.04 0.00 7 1 -0.21 0.12 0.10 0.12 -0.01 -0.08 0.07 -0.08 -0.01 8 1 -0.39 0.06 0.00 0.51 -0.10 0.00 -0.01 0.04 0.00 9 1 -0.21 0.12 -0.10 0.12 -0.01 0.08 0.07 -0.08 0.01 10 6 -0.09 -0.07 0.00 -0.06 -0.12 0.00 0.00 -0.04 0.00 11 1 -0.21 -0.12 0.10 -0.12 -0.01 0.08 0.07 0.08 -0.01 12 1 -0.39 -0.06 0.00 -0.51 -0.10 0.00 -0.01 -0.04 0.00 13 1 -0.21 -0.12 -0.10 -0.12 -0.01 -0.08 0.07 0.08 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 -0.51 0.00 0.00 0.00 -0.09 0.00 0.18 0.00 0.00 28 29 30 A A A Frequencies -- 1286.7420 1290.1559 1307.3778 Red. masses -- 1.1762 1.1623 1.7909 Frc consts -- 1.1474 1.1398 1.8035 IR Inten -- 19.1284 117.3957 523.5056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 0.01 0.08 0.00 -0.06 0.07 0.00 2 6 0.00 -0.09 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 3 6 0.03 0.03 0.00 0.01 -0.08 0.00 -0.06 -0.07 0.00 4 1 0.63 0.00 0.00 0.11 0.08 0.00 0.16 0.05 0.00 5 1 -0.63 0.00 0.00 0.11 -0.08 0.00 0.16 -0.05 0.00 6 6 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.14 -0.08 0.00 7 1 0.10 -0.13 -0.04 0.05 -0.08 -0.02 -0.13 0.30 0.04 8 1 0.19 0.03 0.00 0.31 -0.01 0.00 -0.42 -0.04 0.00 9 1 0.10 -0.13 0.04 0.05 -0.08 0.02 -0.13 0.30 -0.04 10 6 0.03 0.04 0.00 -0.01 0.01 0.00 0.14 0.08 0.00 11 1 -0.10 -0.13 0.04 0.05 0.08 -0.02 -0.13 -0.30 0.04 12 1 -0.19 0.03 0.00 0.31 0.02 0.00 -0.42 0.04 0.00 13 1 -0.10 -0.13 -0.04 0.05 0.08 0.02 -0.13 -0.30 -0.04 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.08 0.00 -0.85 0.00 0.00 -0.28 0.00 0.00 31 32 33 A A A Frequencies -- 1307.9734 1418.4407 1531.7418 Red. masses -- 1.4482 1.1105 9.2373 Frc consts -- 1.4597 1.3164 12.7693 IR Inten -- 134.4606 135.2941 3.7274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.52 0.10 0.00 2 6 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.33 0.00 3 6 0.00 -0.06 0.00 0.00 0.00 0.00 -0.52 0.10 0.00 4 1 -0.28 -0.04 0.00 0.02 0.00 0.00 -0.15 0.10 0.00 5 1 0.28 -0.04 0.00 -0.02 0.00 0.00 0.15 0.10 0.00 6 6 -0.09 0.06 0.00 0.00 0.00 0.00 -0.19 0.05 0.00 7 1 0.17 -0.28 -0.07 -0.01 0.01 0.00 -0.14 0.05 0.06 8 1 0.42 0.02 0.00 -0.01 0.00 0.00 0.13 0.02 0.00 9 1 0.17 -0.28 0.07 -0.01 0.01 0.00 -0.14 0.05 -0.06 10 6 0.09 0.06 0.00 0.00 0.00 0.00 0.19 0.05 0.00 11 1 -0.17 -0.28 0.07 0.01 0.01 0.00 0.14 0.05 -0.06 12 1 -0.42 0.02 0.00 0.01 0.00 0.00 -0.13 0.02 0.00 13 1 -0.17 -0.28 -0.07 0.01 0.01 0.00 0.14 0.05 0.06 14 8 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.00 15 1 0.00 -0.03 0.01 0.00 -0.66 0.25 0.00 0.03 -0.01 16 1 0.00 -0.03 -0.01 0.00 -0.66 -0.25 0.00 0.03 0.01 17 1 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 34 35 36 A A A Frequencies -- 1589.4082 2494.8749 2597.0149 Red. masses -- 7.7185 1.0840 1.0437 Frc consts -- 11.4883 3.9755 4.1473 IR Inten -- 2035.4665 336.8069 219.6966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 -0.10 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.34 0.10 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 1 0.12 -0.16 0.00 0.00 0.00 0.00 0.02 0.46 0.00 5 1 0.12 0.16 0.00 0.00 0.00 0.00 -0.02 0.46 0.00 6 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.12 -0.08 -0.15 0.00 0.00 0.00 -0.03 -0.01 -0.05 8 1 0.04 0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 9 1 0.12 -0.08 0.15 0.00 0.00 0.00 -0.03 -0.01 0.05 10 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.12 0.08 -0.15 0.00 0.00 0.00 0.03 -0.01 0.05 12 1 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 13 1 0.12 0.08 0.15 0.00 0.00 0.00 0.03 -0.01 -0.05 14 8 0.01 0.00 0.00 0.00 0.00 0.07 0.00 -0.02 0.00 15 1 -0.03 0.00 0.00 0.00 -0.42 -0.56 0.00 0.17 0.49 16 1 -0.03 0.00 0.00 0.00 0.42 -0.56 0.00 0.17 -0.49 17 1 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 37 38 39 A A A Frequencies -- 2601.5587 2615.5310 2616.3344 Red. masses -- 1.0776 1.0815 1.0815 Frc consts -- 4.2972 4.3589 4.3618 IR Inten -- 1.6979 0.0501 472.5008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.02 -0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 7 1 -0.03 -0.01 -0.05 0.30 0.12 0.37 -0.31 -0.13 -0.38 8 1 0.00 -0.11 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 9 1 -0.03 -0.01 0.05 -0.30 -0.12 0.37 0.31 0.13 -0.38 10 6 0.01 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 11 1 -0.03 0.01 -0.05 -0.31 0.13 -0.38 -0.30 0.12 -0.37 12 1 0.00 0.11 0.00 0.00 0.00 0.02 0.00 0.00 0.02 13 1 -0.03 0.01 0.05 0.31 -0.13 -0.38 0.30 -0.12 -0.37 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 2625.6420 2653.4295 2656.0190 Red. masses -- 1.0457 1.0890 1.0874 Frc consts -- 4.2473 4.5174 4.5198 IR Inten -- 0.0462 188.9619 292.2797 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.04 0.00 -0.01 0.01 0.00 0.00 -0.02 0.00 4 1 -0.01 -0.47 0.00 0.00 0.13 0.00 0.00 0.20 0.00 5 1 0.01 -0.47 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 6 6 -0.01 -0.01 0.00 -0.03 -0.05 0.00 -0.03 -0.05 0.00 7 1 0.05 0.02 0.07 0.19 0.06 0.27 0.17 0.06 0.25 8 1 0.00 0.14 0.00 0.00 0.51 0.00 0.00 0.50 0.00 9 1 0.05 0.02 -0.07 0.19 0.06 -0.27 0.17 0.06 -0.25 10 6 0.01 -0.01 0.00 -0.03 0.05 0.00 0.03 -0.05 0.00 11 1 -0.05 0.02 -0.07 0.19 -0.06 0.27 -0.17 0.06 -0.25 12 1 0.00 0.14 0.00 0.00 -0.51 0.00 0.00 0.51 0.00 13 1 -0.05 0.02 0.07 0.19 -0.06 -0.27 -0.17 0.06 0.25 14 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.16 0.46 0.00 0.00 0.00 0.00 -0.02 -0.05 16 1 0.00 0.16 -0.46 0.00 0.00 0.00 0.00 -0.02 0.05 17 1 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 43 44 45 A A A Frequencies -- 2716.0831 2750.9052 2760.3518 Red. masses -- 1.0704 1.0353 1.0358 Frc consts -- 4.6524 4.6162 4.6502 IR Inten -- 214.1820 439.4728 82.6620 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.07 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 -0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 0.00 7 1 -0.06 -0.02 -0.08 0.21 0.10 0.29 -0.21 -0.09 -0.29 8 1 0.00 0.04 0.00 -0.02 -0.47 0.00 0.02 0.46 0.00 9 1 -0.06 -0.02 0.08 0.21 0.10 -0.29 -0.21 -0.09 0.29 10 6 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 11 1 0.06 -0.02 0.08 0.21 -0.10 0.29 0.21 -0.09 0.29 12 1 0.00 0.04 0.00 -0.02 0.47 0.00 -0.02 0.46 0.00 13 1 0.06 -0.02 -0.08 0.21 -0.10 -0.29 0.21 -0.09 -0.29 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 87.08099 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 611.62628 874.193061455.37689 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14161 0.09908 0.05951 Rotational constants (GHZ): 2.95073 2.06447 1.24005 Zero-point vibrational energy 338327.6 (Joules/Mol) 80.86224 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.64 57.27 101.38 147.35 214.23 (Kelvin) 218.63 263.29 297.60 344.39 440.77 588.49 657.96 688.83 1165.51 1193.23 1351.91 1355.06 1419.73 1487.15 1547.17 1604.58 1621.23 1694.73 1700.20 1747.87 1778.21 1787.76 1851.33 1856.24 1881.02 1881.88 2040.82 2203.83 2286.80 3589.56 3736.52 3743.06 3763.16 3764.32 3777.71 3817.69 3821.41 3907.83 3957.93 3971.53 Zero-point correction= 0.128862 (Hartree/Particle) Thermal correction to Energy= 0.139592 Thermal correction to Enthalpy= 0.140536 Thermal correction to Gibbs Free Energy= 0.091962 Sum of electronic and zero-point Energies= 0.316776 Sum of electronic and thermal Energies= 0.327506 Sum of electronic and thermal Enthalpies= 0.328450 Sum of electronic and thermal Free Energies= 0.279876 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.595 34.385 102.233 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.306 Rotational 0.889 2.981 28.144 Vibrational 85.818 28.423 34.783 Vibration 1 0.594 1.981 5.326 Vibration 2 0.594 1.981 5.269 Vibration 3 0.598 1.968 4.140 Vibration 4 0.604 1.947 3.408 Vibration 5 0.618 1.904 2.686 Vibration 6 0.619 1.901 2.648 Vibration 7 0.630 1.863 2.298 Vibration 8 0.641 1.830 2.071 Vibration 9 0.657 1.780 1.808 Vibration 10 0.697 1.662 1.382 Vibration 11 0.773 1.451 0.930 Vibration 12 0.815 1.345 0.774 Vibration 13 0.835 1.297 0.713 Q Log10(Q) Ln(Q) Total Bot 0.501736D-42 -42.299524 -97.398254 Total V=0 0.939371D+17 16.972837 39.081402 Vib (Bot) 0.497456D-55 -55.303245 -127.340429 Vib (Bot) 1 0.535054D+01 0.728398 1.677198 Vib (Bot) 2 0.519800D+01 0.715836 1.648274 Vib (Bot) 3 0.292665D+01 0.466371 1.073860 Vib (Bot) 4 0.200300D+01 0.301682 0.694648 Vib (Bot) 5 0.136220D+01 0.134242 0.309103 Vib (Bot) 6 0.133363D+01 0.125034 0.287901 Vib (Bot) 7 0.109644D+01 0.039986 0.092071 Vib (Bot) 8 0.961431D+00 -0.017082 -0.039332 Vib (Bot) 9 0.819425D+00 -0.086491 -0.199152 Vib (Bot) 10 0.618542D+00 -0.208631 -0.480390 Vib (Bot) 11 0.432868D+00 -0.363645 -0.837323 Vib (Bot) 12 0.372766D+00 -0.428564 -0.986805 Vib (Bot) 13 0.349705D+00 -0.456298 -1.050665 Vib (V=0) 0.931357D+04 3.969116 9.139228 Vib (V=0) 1 0.587385D+01 0.768923 1.770511 Vib (V=0) 2 0.572199D+01 0.757547 1.744317 Vib (V=0) 3 0.346906D+01 0.540212 1.243883 Vib (V=0) 4 0.256447D+01 0.408997 0.941751 Vib (V=0) 5 0.195107D+01 0.290272 0.668376 Vib (V=0) 6 0.192427D+01 0.284267 0.654549 Vib (V=0) 7 0.170507D+01 0.231741 0.533604 Vib (V=0) 8 0.158367D+01 0.199666 0.459748 Vib (V=0) 9 0.145993D+01 0.164331 0.378386 Vib (V=0) 10 0.129536D+01 0.112390 0.258787 Vib (V=0) 11 0.116134D+01 0.064961 0.149577 Vib (V=0) 12 0.112366D+01 0.050636 0.116593 Vib (V=0) 13 0.111016D+01 0.045385 0.104503 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.319404D+08 7.504340 17.279382 Rotational 0.315777D+06 5.499381 12.662792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003971 -0.000001125 -0.000000352 2 6 -0.000000531 0.000000576 -0.000000069 3 6 0.000000511 -0.000001104 0.000000287 4 1 -0.000001354 -0.000000796 -0.000000148 5 1 0.000000477 0.000001997 -0.000000190 6 6 -0.000003164 0.000005761 -0.000002723 7 1 -0.000001343 -0.000000318 0.000000942 8 1 0.000001342 -0.000001025 0.000002325 9 1 0.000000345 -0.000003243 0.000000177 10 6 0.000003516 -0.000000279 -0.000001184 11 1 -0.000001572 -0.000000992 -0.000001072 12 1 -0.000000415 0.000000469 0.000001537 13 1 -0.000000876 0.000001151 0.000001151 14 8 -0.000001517 -0.000010629 0.000002580 15 1 0.000000295 0.000006357 -0.000004649 16 1 0.000000256 0.000002809 0.000001734 17 1 0.000000060 0.000000390 -0.000000349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010629 RMS 0.000002498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007655 RMS 0.000001322 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 --- 0.00011 0.00012 0.00014 0.00138 0.00329 Eigenvalues --- 0.00452 0.00517 0.00801 0.00819 0.00924 Eigenvalues --- 0.02043 0.02133 0.02693 0.02723 0.04014 Eigenvalues --- 0.04070 0.04220 0.04269 0.05496 0.07530 Eigenvalues --- 0.09510 0.09627 0.09708 0.09747 0.11447 Eigenvalues --- 0.11996 0.12133 0.12367 0.14089 0.14384 Eigenvalues --- 0.21962 0.22288 0.24671 0.24671 0.25114 Eigenvalues --- 0.25229 0.25231 0.25550 0.26246 0.26786 Eigenvalues --- 0.27421 0.41879 0.45915 0.53650 0.62691 Angle between quadratic step and forces= 75.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009624 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62093 0.00000 0.00000 0.00000 0.00000 2.62093 R2 2.10510 0.00000 0.00000 0.00000 0.00000 2.10510 R3 2.74944 0.00000 0.00000 0.00001 0.00001 2.74945 R4 2.62093 0.00000 0.00000 0.00000 0.00000 2.62093 R5 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 R6 2.10511 0.00000 0.00000 -0.00001 -0.00001 2.10510 R7 2.74944 0.00000 0.00000 0.00001 0.00001 2.74945 R8 3.87306 0.00000 0.00000 -0.00003 -0.00003 3.87303 R9 3.87277 0.00000 0.00000 0.00026 0.00026 3.87303 R10 2.10608 0.00000 0.00000 0.00001 0.00001 2.10609 R11 2.09070 0.00000 0.00000 -0.00001 -0.00001 2.09070 R12 2.10610 0.00000 0.00000 0.00000 0.00000 2.10609 R13 2.10610 0.00000 0.00000 0.00000 0.00000 2.10609 R14 2.09069 0.00000 0.00000 0.00000 0.00000 2.09070 R15 2.10609 0.00000 0.00000 0.00000 0.00000 2.10609 R16 1.82171 -0.00001 0.00000 -0.00005 -0.00005 1.82167 R17 1.82169 0.00000 0.00000 -0.00002 -0.00002 1.82167 A1 2.09268 0.00000 0.00000 0.00001 0.00001 2.09270 A2 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A3 2.03696 0.00000 0.00000 -0.00001 -0.00001 2.03695 A4 2.13311 0.00000 0.00000 0.00000 0.00000 2.13311 A5 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A6 2.07504 0.00000 0.00000 0.00000 0.00000 2.07504 A7 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A8 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A9 2.03695 0.00000 0.00000 0.00000 0.00000 2.03695 A10 2.47777 0.00000 0.00000 0.00005 0.00005 2.47782 A11 2.47785 0.00000 0.00000 -0.00003 -0.00003 2.47782 A12 1.96110 0.00000 0.00000 -0.00001 -0.00001 1.96109 A13 2.02103 0.00000 0.00000 -0.00001 -0.00001 2.02103 A14 1.96111 0.00000 0.00000 -0.00001 -0.00001 1.96109 A15 1.85144 0.00000 0.00000 -0.00002 -0.00002 1.85141 A16 1.80018 0.00000 0.00000 -0.00002 -0.00002 1.80016 A17 1.85135 0.00000 0.00000 0.00007 0.00007 1.85141 A18 1.96111 0.00000 0.00000 -0.00002 -0.00002 1.96109 A19 2.02103 0.00000 0.00000 -0.00001 -0.00001 2.02103 A20 1.96110 0.00000 0.00000 0.00000 0.00000 1.96109 A21 1.85139 0.00000 0.00000 0.00003 0.00003 1.85141 A22 1.80013 0.00000 0.00000 0.00003 0.00003 1.80016 A23 1.85144 0.00000 0.00000 -0.00003 -0.00003 1.85141 A24 1.29226 0.00000 0.00000 -0.00004 -0.00004 1.29223 A25 2.07413 0.00000 0.00000 -0.00002 -0.00002 2.07411 A26 2.07406 0.00000 0.00000 0.00005 0.00005 2.07411 A27 2.07418 0.00000 0.00000 -0.00007 -0.00007 2.07411 A28 2.07411 0.00000 0.00000 0.00000 0.00000 2.07411 A29 1.84427 0.00000 0.00000 0.00004 0.00004 1.84432 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14158 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D6 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D7 -2.13133 0.00000 0.00000 0.00021 0.00021 -2.13112 D8 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D9 2.13088 0.00000 0.00000 0.00024 0.00024 2.13112 D10 1.01027 0.00000 0.00000 0.00020 0.00020 1.01047 D11 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D12 -1.01071 0.00000 0.00000 0.00024 0.00024 -1.01047 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D16 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D17 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D18 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D19 -2.13104 0.00000 0.00000 -0.00008 -0.00008 -2.13112 D20 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D21 2.13123 0.00000 0.00000 -0.00011 -0.00011 2.13112 D22 1.01056 0.00000 0.00000 -0.00009 -0.00009 1.01047 D23 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D24 -1.01035 0.00000 0.00000 -0.00012 -0.00012 -1.01047 D25 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D26 1.99903 0.00000 0.00000 -0.00005 -0.00005 1.99897 D27 -1.99903 0.00000 0.00000 0.00006 0.00006 -1.99897 D28 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D29 -1.99897 0.00000 0.00000 0.00000 0.00000 -1.99897 D30 1.99897 0.00000 0.00000 0.00001 0.00001 1.99897 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-9.043611D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3869 -DE/DX = 0.0 ! ! R2 R(1,4) 1.114 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4549 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,17) 1.1041 -DE/DX = 0.0 ! ! R6 R(3,5) 1.114 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4549 -DE/DX = 0.0 ! ! R8 R(4,14) 2.0495 -DE/DX = 0.0 ! ! R9 R(5,14) 2.0494 -DE/DX = 0.0 ! ! R10 R(6,7) 1.1145 -DE/DX = 0.0 ! ! R11 R(6,8) 1.1064 -DE/DX = 0.0 ! ! R12 R(6,9) 1.1145 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1145 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1063 -DE/DX = 0.0 ! ! R15 R(10,13) 1.1145 -DE/DX = 0.0 ! ! R16 R(14,15) 0.964 -DE/DX = 0.0 ! ! R17 R(14,16) 0.964 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.902 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.3888 -DE/DX = 0.0 ! ! A3 A(4,1,6) 116.7092 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.218 -DE/DX = 0.0 ! ! A5 A(1,2,17) 118.891 -DE/DX = 0.0 ! ! A6 A(3,2,17) 118.891 -DE/DX = 0.0 ! ! A7 A(2,3,5) 119.9029 -DE/DX = 0.0 ! ! A8 A(2,3,10) 123.3886 -DE/DX = 0.0 ! ! A9 A(5,3,10) 116.7085 -DE/DX = 0.0 ! ! A10 A(1,4,14) 141.9658 -DE/DX = 0.0 ! ! A11 A(3,5,14) 141.9702 -DE/DX = 0.0 ! ! A12 A(1,6,7) 112.3629 -DE/DX = 0.0 ! ! A13 A(1,6,8) 115.7967 -DE/DX = 0.0 ! ! A14 A(1,6,9) 112.3631 -DE/DX = 0.0 ! ! A15 A(7,6,8) 106.0794 -DE/DX = 0.0 ! ! A16 A(7,6,9) 103.1427 -DE/DX = 0.0 ! ! A17 A(8,6,9) 106.0743 -DE/DX = 0.0 ! ! A18 A(3,10,11) 112.3633 -DE/DX = 0.0 ! ! A19 A(3,10,12) 115.7966 -DE/DX = 0.0 ! ! A20 A(3,10,13) 112.3626 -DE/DX = 0.0 ! ! A21 A(11,10,12) 106.0767 -DE/DX = 0.0 ! ! A22 A(11,10,13) 103.1398 -DE/DX = 0.0 ! ! A23 A(12,10,13) 106.0798 -DE/DX = 0.0 ! ! A24 A(4,14,5) 74.0411 -DE/DX = 0.0 ! ! A25 A(4,14,15) 118.8387 -DE/DX = 0.0 ! ! A26 A(4,14,16) 118.835 -DE/DX = 0.0 ! ! A27 A(5,14,15) 118.8418 -DE/DX = 0.0 ! ! A28 A(5,14,16) 118.8379 -DE/DX = 0.0 ! ! A29 A(15,14,16) 105.6691 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -179.9991 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.9993 -DE/DX = 0.0 ! ! D4 D(6,1,2,17) 0.001 -DE/DX = 0.0 ! ! D5 D(2,1,4,14) 0.0015 -DE/DX = 0.0 ! ! D6 D(6,1,4,14) 180.0015 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -122.1162 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.0093 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 122.0906 -DE/DX = 0.0 ! ! D10 D(4,1,6,7) 57.8839 -DE/DX = 0.0 ! ! D11 D(4,1,6,8) 179.9908 -DE/DX = 0.0 ! ! D12 D(4,1,6,9) -57.9093 -DE/DX = 0.0 ! ! D13 D(1,2,3,5) -0.0009 -DE/DX = 0.0 ! ! D14 D(1,2,3,10) -180.0004 -DE/DX = 0.0 ! ! D15 D(17,2,3,5) -180.0011 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -0.0007 -DE/DX = 0.0 ! ! D17 D(2,3,5,14) -0.001 -DE/DX = 0.0 ! ! D18 D(10,3,5,14) -180.0014 -DE/DX = 0.0 ! ! D19 D(2,3,10,11) -122.0998 -DE/DX = 0.0 ! ! D20 D(2,3,10,12) 0.0036 -DE/DX = 0.0 ! ! D21 D(2,3,10,13) 122.1106 -DE/DX = 0.0 ! ! D22 D(5,3,10,11) 57.9006 -DE/DX = 0.0 ! ! D23 D(5,3,10,12) 180.004 -DE/DX = 0.0 ! ! D24 D(5,3,10,13) -57.889 -DE/DX = 0.0 ! ! D25 D(1,4,14,5) -0.0022 -DE/DX = 0.0 ! ! D26 D(1,4,14,15) 114.5359 -DE/DX = 0.0 ! ! D27 D(1,4,14,16) -114.5361 -DE/DX = 0.0 ! ! D28 D(3,5,14,4) 0.0019 -DE/DX = 0.0 ! ! D29 D(3,5,14,15) -114.5326 -DE/DX = 0.0 ! ! D30 D(3,5,14,16) 114.5323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RPM6|ZDO|C5H11O1(1+)|SJH115|27-Feb -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ||Title Card Required||1,1|C,-1.9496808289,-1.153348962,0.0180794456|C ,-0.7354300137,-0.4844862961,0.0606275731|C,0.4789159796,-1.1539256987 ,0.0321920699|H,-1.9692567718,-2.2655792964,-0.0410169215|H,0.49866788 ,-2.2661724283,-0.0266722235|C,-3.2376617885,-0.4772215939,0.046425417 5|H,-3.8729568534,-0.8107102957,0.8992292437|H,-3.2006069697,0.6269390 288,0.1053567418|H,-3.8626170265,-0.7179004969,-0.8444227623|C,1.76680 08412,-0.4784038949,0.0755129125|H,2.4020243412,-0.719501151,-0.807928 5016|H,1.7295824071,0.6257740545,0.1339174146|H,2.3919420818,-0.812126 0243,0.9357047271|O,-0.735056056,-3.8999101043,-0.120458288|H,-0.73949 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 27 11:15:47 2018.