Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7343990/Gau-28530.inp" -scrdir="/scratch/7343990/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 28535. 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: EM64L-G09RevD.01 24-Apr-2013 25-Aug-2017 ****************************************** %mem=48gb %nprocshared=16 Will use up to 16 processors via shared memory. %chk=23-hp-ss-16ooh-avtz-14-ts083.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 1.49224 -0.66754 1.68481 1 1.72631 0.38418 1.8731 1 0.80243 -1.02066 2.45927 1 2.41836 -1.24675 1.76314 6 0.87328 -0.87404 0.31148 1 0.66194 -1.93815 0.1358 6 -0.43747 -0.10101 -0.01436 1 -0.04236 -0.10021 -1.30446 6 -0.66622 1.31324 0.48554 1 -0.63413 1.28997 1.58736 1 -1.68465 1.60632 0.21553 6 0.32517 2.35577 -0.0515 1 0.28433 2.41063 -1.14451 1 0.06991 3.34341 0.34828 1 1.35921 2.13125 0.22387 8 1.78965 -0.40473 -0.68512 8 1.02214 -0.41978 -1.89334 1 -3.14193 -1.13795 -0.63766 8 -1.46733 -1.00549 0.19458 8 -2.76214 -0.40508 -0.11807 Add virtual bond connecting atoms C7 and H8 Dist= 2.55D+00. Add virtual bond connecting atoms O17 and H8 Dist= 2.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0956 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5205 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.099 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5562 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4329 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3493 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5173 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3865 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2578 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1025 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0936 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5356 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0956 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0934 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.4315 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9754 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4611 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8427 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3776 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.9128 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.1452 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.7788 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.6961 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.7424 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.68 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 108.8676 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.5902 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.2029 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.3165 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.3549 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 121.3986 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 105.6652 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 111.0152 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 111.2223 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 116.5128 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 134.0543 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.7698 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 107.9895 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.8485 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.2305 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.1834 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.4459 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 111.0367 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.5096 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 112.5237 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.0794 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.2724 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.2731 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.9281 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.2066 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 110.973 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 98.6437 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 179.0287 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.0537 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 58.9554 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -60.0005 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 62.9171 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 179.9263 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 58.701 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -178.3814 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -61.3723 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 149.9597 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 36.8564 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -98.7313 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -85.0392 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 161.8575 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 26.2698 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 29.9977 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -83.1056 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 141.3067 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -169.9047 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 69.0739 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -44.0761 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -9.0836 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 113.6654 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -114.8686 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -60.2581 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -174.6299 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 62.9506 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -160.4279 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 85.2002 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -37.2192 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 70.8898 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -43.482 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -165.9015 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -178.3586 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -85.0634 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 43.5188 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -16.2408 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 59.696 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 178.9718 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -60.561 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) -178.3953 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -59.1195 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 61.3477 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -61.9345 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 57.3413 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 177.8086 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 34.6587 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 134.3513 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 113 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492243 -0.667537 1.684812 2 1 0 1.726307 0.384179 1.873099 3 1 0 0.802426 -1.020664 2.459273 4 1 0 2.418355 -1.246746 1.763135 5 6 0 0.873276 -0.874039 0.311481 6 1 0 0.661937 -1.938145 0.135799 7 6 0 -0.437465 -0.101005 -0.014358 8 1 0 -0.042358 -0.100209 -1.304464 9 6 0 -0.666222 1.313236 0.485544 10 1 0 -0.634129 1.289973 1.587359 11 1 0 -1.684651 1.606324 0.215530 12 6 0 0.325172 2.355774 -0.051498 13 1 0 0.284331 2.410625 -1.144505 14 1 0 0.069913 3.343412 0.348281 15 1 0 1.359207 2.131249 0.223871 16 8 0 1.789654 -0.404734 -0.685120 17 8 0 1.022139 -0.419777 -1.893343 18 1 0 -3.141930 -1.137950 -0.637660 19 8 0 -1.467330 -1.005491 0.194582 20 8 0 -2.762143 -0.405076 -0.118069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093775 0.000000 3 H 1.095598 1.780657 0.000000 4 H 1.095126 1.775088 1.773964 0.000000 5 C 1.520461 2.179318 2.153957 2.152552 0.000000 6 H 2.168708 3.089382 2.502007 2.492240 1.099022 7 C 2.632852 2.912011 2.915811 3.553577 1.556212 8 H 3.407731 3.668748 3.965679 4.096318 2.012083 9 C 3.165545 2.917645 3.391109 4.207180 2.680396 10 H 2.891851 2.544360 2.857091 3.972845 2.929690 11 H 4.173954 3.984446 4.256877 5.231610 3.564323 12 C 3.676579 3.091026 4.234628 4.544498 3.296038 13 H 4.351915 3.910462 5.002937 5.136613 3.640847 14 H 4.460611 3.718302 4.902859 5.346638 4.293441 15 H 3.159945 2.430426 3.904047 3.860308 3.045580 16 O 2.402935 2.677850 3.352789 2.664245 1.432902 17 O 3.617399 3.915135 4.399387 4.000391 2.256050 18 H 5.204875 5.685114 5.016243 6.057427 4.134295 19 O 3.330776 3.866254 3.206376 4.197274 2.347207 20 O 4.628074 4.973314 4.441598 5.575383 3.690625 6 7 8 9 10 6 H 0.000000 7 C 2.146233 0.000000 8 H 2.438934 1.349253 0.000000 9 C 3.529562 1.517336 2.364564 0.000000 10 H 3.769292 2.130491 3.262735 1.102528 0.000000 11 H 4.251599 2.126804 2.814207 1.093620 1.756585 12 C 4.311175 2.572695 2.781520 1.535631 2.177623 13 H 4.549018 2.847193 2.537046 2.182859 3.092331 14 H 5.318880 3.500421 3.821347 2.163874 2.499520 15 H 4.129638 2.875368 3.046243 2.199996 2.557388 16 O 2.072921 2.345684 1.957700 3.217639 3.729734 17 O 2.559805 2.400551 1.257798 3.393081 4.216842 18 H 3.963326 2.962751 3.335998 3.660469 4.139394 19 O 2.325312 1.386497 2.257702 2.470410 2.811264 20 O 3.760196 2.346773 2.982903 2.776658 3.210937 11 12 13 14 15 11 H 0.000000 12 C 2.161566 0.000000 13 H 2.524576 1.095144 0.000000 14 H 2.472568 1.095632 1.773267 0.000000 15 H 3.088800 1.093375 1.762346 1.774006 0.000000 16 O 4.114161 3.188509 3.225411 4.251356 2.728142 17 O 3.984864 3.403210 3.019320 4.482544 3.332258 18 H 3.222210 4.956863 4.958683 5.600948 5.629399 19 O 2.620924 3.817292 4.065872 4.615159 4.222476 20 O 2.306080 4.142250 4.273494 4.721142 4.851329 16 17 18 19 20 16 O 0.000000 17 O 1.431471 0.000000 18 H 4.986018 4.408172 0.000000 19 O 3.426767 3.301507 1.874689 0.000000 20 O 4.586982 4.180024 0.975355 1.461092 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.492243 -0.667537 -1.684812 2 1 0 -1.726307 0.384179 -1.873099 3 1 0 -0.802426 -1.020664 -2.459273 4 1 0 -2.418355 -1.246746 -1.763135 5 6 0 -0.873276 -0.874039 -0.311481 6 1 0 -0.661937 -1.938145 -0.135799 7 6 0 0.437465 -0.101005 0.014358 8 1 0 0.042358 -0.100209 1.304464 9 6 0 0.666222 1.313236 -0.485544 10 1 0 0.634129 1.289973 -1.587359 11 1 0 1.684651 1.606324 -0.215530 12 6 0 -0.325172 2.355774 0.051498 13 1 0 -0.284331 2.410625 1.144505 14 1 0 -0.069913 3.343412 -0.348281 15 1 0 -1.359207 2.131249 -0.223871 16 8 0 -1.789654 -0.404734 0.685120 17 8 0 -1.022139 -0.419777 1.893343 18 1 0 3.141930 -1.137950 0.637660 19 8 0 1.467330 -1.005491 -0.194582 20 8 0 2.762143 -0.405076 0.118069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7940899 1.2126938 1.1112748 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 509.2332337916 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 509.2207624496 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.29D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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(UwB97XD) = -497.808599736 A.U. after 20 cycles NFock= 20 Conv=0.75D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7601 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7601, after 0.7501 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.89736653D+02 **** Warning!!: The largest beta MO coefficient is 0.90629555D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.18D-01 1.05D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.24D-02 2.43D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.69D-04 4.98D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 1.16D-05 4.09D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-07 6.12D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.12D-09 5.20D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 2.61D-11 4.00D-07. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.09D-13 4.52D-08. 14 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.12D-14 5.91D-09. 9 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 8.14D-15 5.01D-09. 9 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 1.22D-14 6.98D-09. 5 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.12D-15 3.69D-09. 5 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 5.29D-09. 5 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.05D-14 4.69D-09. 5 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 7.88D-15 5.03D-09. 5 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 2.50D-15 2.80D-09. 5 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 6.33D-15 4.05D-09. 5 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-14 6.58D-09. 4 vectors produced by pass 18 Test12= 7.31D-14 1.59D-09 XBig12= 3.75D-15 2.95D-09. 4 vectors produced by pass 19 Test12= 7.31D-14 1.59D-09 XBig12= 7.43D-15 4.27D-09. 4 vectors produced by pass 20 Test12= 7.31D-14 1.59D-09 XBig12= 6.41D-15 4.11D-09. 4 vectors produced by pass 21 Test12= 7.31D-14 1.59D-09 XBig12= 7.01D-15 4.22D-09. 4 vectors produced by pass 22 Test12= 7.31D-14 1.59D-09 XBig12= 1.92D-14 6.28D-09. 4 vectors produced by pass 23 Test12= 7.31D-14 1.59D-09 XBig12= 4.79D-15 3.55D-09. 4 vectors produced by pass 24 Test12= 7.31D-14 1.59D-09 XBig12= 1.61D-14 7.26D-09. 4 vectors produced by pass 25 Test12= 7.31D-14 1.59D-09 XBig12= 5.43D-15 3.98D-09. 4 vectors produced by pass 26 Test12= 7.31D-14 1.59D-09 XBig12= 1.29D-14 5.47D-09. 4 vectors produced by pass 27 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-14 7.01D-09. 4 vectors produced by pass 28 Test12= 7.31D-14 1.59D-09 XBig12= 8.52D-15 4.72D-09. 4 vectors produced by pass 29 Test12= 7.31D-14 1.59D-09 XBig12= 7.53D-15 4.33D-09. 4 vectors produced by pass 30 Test12= 7.31D-14 1.59D-09 XBig12= 8.70D-15 5.08D-09. 4 vectors produced by pass 31 Test12= 7.31D-14 1.59D-09 XBig12= 1.50D-14 7.79D-09. 4 vectors produced by pass 32 Test12= 7.31D-14 1.59D-09 XBig12= 1.67D-14 7.04D-09. 4 vectors produced by pass 33 Test12= 7.31D-14 1.59D-09 XBig12= 9.44D-15 4.73D-09. 4 vectors produced by pass 34 Test12= 7.31D-14 1.59D-09 XBig12= 5.16D-15 3.13D-09. 4 vectors produced by pass 35 Test12= 7.31D-14 1.59D-09 XBig12= 2.22D-14 6.58D-09. 4 vectors produced by pass 36 Test12= 7.31D-14 1.59D-09 XBig12= 7.41D-15 4.75D-09. 4 vectors produced by pass 37 Test12= 7.31D-14 1.59D-09 XBig12= 3.65D-14 8.08D-09. 3 vectors produced by pass 38 Test12= 7.31D-14 1.59D-09 XBig12= 5.85D-15 3.07D-09. 2 vectors produced by pass 39 Test12= 7.31D-14 1.59D-09 XBig12= 2.81D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 600 with 63 vectors. 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.36159 -19.34124 -19.31038 -19.30070 -10.38019 Alpha occ. eigenvalues -- -10.36351 -10.30637 -10.29610 -10.28297 -1.26159 Alpha occ. eigenvalues -- -1.22105 -1.06437 -0.98021 -0.89952 -0.85273 Alpha occ. eigenvalues -- -0.79197 -0.74189 -0.66628 -0.65223 -0.62351 Alpha occ. eigenvalues -- -0.60614 -0.57309 -0.55675 -0.53940 -0.52467 Alpha occ. eigenvalues -- -0.50425 -0.49556 -0.48702 -0.47360 -0.46160 Alpha occ. eigenvalues -- -0.44942 -0.44476 -0.43214 -0.41923 -0.39800 Alpha occ. eigenvalues -- -0.33499 -0.30908 Alpha virt. eigenvalues -- 0.02459 0.03257 0.03581 0.04505 0.04850 Alpha virt. eigenvalues -- 0.05403 0.05841 0.06280 0.06608 0.07244 Alpha virt. eigenvalues -- 0.07740 0.08313 0.10015 0.10693 0.11041 Alpha virt. eigenvalues -- 0.11454 0.11731 0.12084 0.12419 0.12748 Alpha virt. eigenvalues -- 0.13074 0.13463 0.14371 0.14640 0.15016 Alpha virt. eigenvalues -- 0.15400 0.16018 0.17035 0.17361 0.17675 Alpha virt. eigenvalues -- 0.18533 0.18682 0.19098 0.19355 0.19737 Alpha virt. eigenvalues -- 0.20815 0.21159 0.21375 0.22618 0.23255 Alpha virt. eigenvalues -- 0.23811 0.24108 0.24614 0.25309 0.25470 Alpha virt. eigenvalues -- 0.26126 0.26234 0.27082 0.27781 0.27884 Alpha virt. eigenvalues -- 0.28004 0.28570 0.29840 0.29956 0.30738 Alpha virt. eigenvalues -- 0.31071 0.31723 0.32101 0.32720 0.33577 Alpha virt. eigenvalues -- 0.34261 0.34502 0.34979 0.35309 0.35875 Alpha virt. eigenvalues -- 0.36474 0.36610 0.37066 0.37449 0.37496 Alpha virt. eigenvalues -- 0.38400 0.38821 0.38945 0.39005 0.40222 Alpha virt. eigenvalues -- 0.40516 0.40774 0.40863 0.42181 0.42308 Alpha virt. eigenvalues -- 0.42471 0.43258 0.43485 0.44440 0.44706 Alpha virt. eigenvalues -- 0.45801 0.46138 0.46773 0.47007 0.48227 Alpha virt. eigenvalues -- 0.48698 0.49041 0.49530 0.50034 0.50571 Alpha virt. eigenvalues -- 0.50743 0.51131 0.51302 0.52508 0.53841 Alpha virt. eigenvalues -- 0.54173 0.54386 0.54975 0.55551 0.56267 Alpha virt. eigenvalues -- 0.57155 0.57383 0.57650 0.58150 0.58673 Alpha virt. eigenvalues -- 0.59543 0.59892 0.60921 0.61643 0.61882 Alpha virt. eigenvalues -- 0.62985 0.63437 0.63834 0.64861 0.65994 Alpha virt. eigenvalues -- 0.66316 0.66703 0.67427 0.67823 0.69234 Alpha virt. eigenvalues -- 0.70284 0.71264 0.71967 0.72904 0.73120 Alpha virt. eigenvalues -- 0.73616 0.74454 0.75030 0.75698 0.76342 Alpha virt. eigenvalues -- 0.77022 0.77621 0.78587 0.78980 0.79925 Alpha virt. eigenvalues -- 0.80498 0.81502 0.81699 0.82775 0.83119 Alpha virt. eigenvalues -- 0.83322 0.83903 0.84785 0.85629 0.85905 Alpha virt. eigenvalues -- 0.86650 0.87069 0.87612 0.88307 0.89183 Alpha virt. eigenvalues -- 0.89741 0.90365 0.91042 0.91937 0.92393 Alpha virt. eigenvalues -- 0.92847 0.92987 0.93813 0.94817 0.95420 Alpha virt. eigenvalues -- 0.96732 0.96974 0.97087 0.97633 0.99009 Alpha virt. eigenvalues -- 0.99276 0.99839 1.01033 1.01166 1.01956 Alpha virt. eigenvalues -- 1.02017 1.02544 1.03616 1.04434 1.05209 Alpha virt. eigenvalues -- 1.05513 1.05678 1.06138 1.07972 1.08558 Alpha virt. eigenvalues -- 1.09185 1.09282 1.09802 1.10201 1.11639 Alpha virt. eigenvalues -- 1.13031 1.13391 1.14394 1.14722 1.14908 Alpha virt. eigenvalues -- 1.15955 1.16501 1.17392 1.17786 1.18595 Alpha virt. eigenvalues -- 1.19556 1.20423 1.20933 1.21554 1.22497 Alpha virt. eigenvalues -- 1.23564 1.23644 1.24263 1.24640 1.26415 Alpha virt. eigenvalues -- 1.26740 1.27735 1.28983 1.29760 1.31244 Alpha virt. eigenvalues -- 1.31473 1.33395 1.33635 1.34675 1.35461 Alpha virt. eigenvalues -- 1.35657 1.36627 1.37058 1.38567 1.39273 Alpha virt. eigenvalues -- 1.39762 1.40681 1.41646 1.42115 1.43052 Alpha virt. eigenvalues -- 1.44172 1.45039 1.46245 1.46579 1.47724 Alpha virt. eigenvalues -- 1.48509 1.49238 1.49847 1.50453 1.50804 Alpha virt. eigenvalues -- 1.52065 1.52571 1.53835 1.54173 1.54401 Alpha virt. eigenvalues -- 1.55580 1.55851 1.57891 1.58331 1.58951 Alpha virt. eigenvalues -- 1.59479 1.59929 1.60276 1.60723 1.61403 Alpha virt. eigenvalues -- 1.62440 1.63049 1.63488 1.64025 1.65018 Alpha virt. eigenvalues -- 1.66108 1.66374 1.67457 1.67911 1.68677 Alpha virt. eigenvalues -- 1.69980 1.71198 1.71533 1.72104 1.72758 Alpha virt. eigenvalues -- 1.72958 1.73650 1.74233 1.74664 1.75899 Alpha virt. eigenvalues -- 1.77262 1.78647 1.79051 1.79769 1.81036 Alpha virt. eigenvalues -- 1.81302 1.82870 1.84236 1.85202 1.85460 Alpha virt. eigenvalues -- 1.86520 1.87533 1.88544 1.89002 1.90064 Alpha virt. eigenvalues -- 1.91210 1.92297 1.93190 1.93855 1.95528 Alpha virt. eigenvalues -- 1.95756 1.96720 1.97636 1.99773 2.00496 Alpha virt. eigenvalues -- 2.00906 2.02121 2.03216 2.04533 2.04776 Alpha virt. eigenvalues -- 2.07004 2.07711 2.08958 2.09998 2.10871 Alpha virt. eigenvalues -- 2.12738 2.13165 2.14569 2.15700 2.16473 Alpha virt. eigenvalues -- 2.16973 2.18298 2.18682 2.19515 2.20901 Alpha virt. eigenvalues -- 2.21466 2.22889 2.25512 2.26445 2.27277 Alpha virt. eigenvalues -- 2.27898 2.28828 2.30293 2.31130 2.31916 Alpha virt. eigenvalues -- 2.32716 2.34159 2.35555 2.36748 2.37589 Alpha virt. eigenvalues -- 2.38464 2.39267 2.40208 2.41961 2.43883 Alpha virt. eigenvalues -- 2.45141 2.47355 2.48249 2.49413 2.51597 Alpha virt. eigenvalues -- 2.51963 2.54611 2.54879 2.56911 2.59440 Alpha virt. eigenvalues -- 2.60021 2.61778 2.64868 2.67755 2.68221 Alpha virt. eigenvalues -- 2.69738 2.70178 2.71609 2.72454 2.73535 Alpha virt. eigenvalues -- 2.74746 2.78208 2.79652 2.81789 2.83391 Alpha virt. eigenvalues -- 2.83839 2.87388 2.88648 2.91374 2.92801 Alpha virt. eigenvalues -- 2.94871 2.95778 2.96529 2.99636 3.00324 Alpha virt. eigenvalues -- 3.03629 3.05736 3.06327 3.11775 3.12751 Alpha virt. eigenvalues -- 3.15017 3.17690 3.18755 3.19725 3.22088 Alpha virt. eigenvalues -- 3.22625 3.23673 3.24381 3.25360 3.28173 Alpha virt. eigenvalues -- 3.28535 3.30700 3.33120 3.35120 3.36475 Alpha virt. eigenvalues -- 3.37963 3.38586 3.39179 3.41646 3.42049 Alpha virt. eigenvalues -- 3.43521 3.44997 3.46740 3.47534 3.48969 Alpha virt. eigenvalues -- 3.50236 3.50771 3.51364 3.54199 3.54891 Alpha virt. eigenvalues -- 3.55460 3.56507 3.58547 3.60287 3.61146 Alpha virt. eigenvalues -- 3.64311 3.64683 3.66245 3.67676 3.68227 Alpha virt. eigenvalues -- 3.68915 3.70170 3.70655 3.71874 3.73198 Alpha virt. eigenvalues -- 3.73429 3.76074 3.76517 3.78473 3.79319 Alpha virt. eigenvalues -- 3.81538 3.82277 3.82807 3.83199 3.85753 Alpha virt. eigenvalues -- 3.86842 3.87656 3.89387 3.91473 3.92499 Alpha virt. eigenvalues -- 3.93393 3.95769 3.95996 3.96674 3.99299 Alpha virt. eigenvalues -- 3.99967 4.00761 4.02550 4.03041 4.04707 Alpha virt. eigenvalues -- 4.05892 4.07016 4.08209 4.09315 4.11844 Alpha virt. eigenvalues -- 4.12388 4.14208 4.14737 4.18169 4.18773 Alpha virt. eigenvalues -- 4.20898 4.21040 4.24493 4.26151 4.26665 Alpha virt. eigenvalues -- 4.28663 4.29333 4.31327 4.32258 4.32897 Alpha virt. eigenvalues -- 4.34510 4.37205 4.38135 4.38767 4.40437 Alpha virt. eigenvalues -- 4.41817 4.42526 4.44495 4.45946 4.46856 Alpha virt. eigenvalues -- 4.50587 4.50752 4.52600 4.54590 4.55020 Alpha virt. eigenvalues -- 4.56499 4.58765 4.60860 4.62101 4.62493 Alpha virt. eigenvalues -- 4.64080 4.65716 4.66694 4.67374 4.68785 Alpha virt. eigenvalues -- 4.70267 4.72602 4.73328 4.77231 4.78929 Alpha virt. eigenvalues -- 4.79591 4.81818 4.83580 4.85214 4.86279 Alpha virt. eigenvalues -- 4.87675 4.88900 4.90891 4.93475 4.94070 Alpha virt. eigenvalues -- 4.94986 4.97195 4.97848 4.99063 5.00069 Alpha virt. eigenvalues -- 5.01500 5.04204 5.05650 5.07759 5.08692 Alpha virt. eigenvalues -- 5.09521 5.12358 5.13340 5.15716 5.17086 Alpha virt. eigenvalues -- 5.18034 5.21146 5.23702 5.24561 5.24846 Alpha virt. eigenvalues -- 5.26278 5.27826 5.30248 5.31271 5.36520 Alpha virt. eigenvalues -- 5.37959 5.40348 5.41315 5.43755 5.45126 Alpha virt. eigenvalues -- 5.48435 5.49053 5.50971 5.54312 5.56970 Alpha virt. eigenvalues -- 5.58949 5.62022 5.63947 5.67361 5.68078 Alpha virt. eigenvalues -- 5.72871 5.75403 5.83940 5.85557 5.90265 Alpha virt. eigenvalues -- 5.91282 5.94104 5.95820 5.97340 5.98122 Alpha virt. eigenvalues -- 6.00093 6.02990 6.04879 6.08811 6.12595 Alpha virt. eigenvalues -- 6.19055 6.20880 6.24988 6.28531 6.29881 Alpha virt. eigenvalues -- 6.32064 6.38954 6.43367 6.48982 6.50460 Alpha virt. eigenvalues -- 6.53411 6.55119 6.56388 6.58162 6.60392 Alpha virt. eigenvalues -- 6.62808 6.63635 6.65578 6.67131 6.69044 Alpha virt. eigenvalues -- 6.72137 6.75279 6.76123 6.78593 6.80924 Alpha virt. eigenvalues -- 6.84025 6.89031 6.89607 6.91747 6.92009 Alpha virt. eigenvalues -- 6.95295 6.95958 7.00102 7.00420 7.06751 Alpha virt. eigenvalues -- 7.07330 7.09228 7.12844 7.15624 7.16573 Alpha virt. eigenvalues -- 7.20812 7.26316 7.30800 7.33571 7.42131 Alpha virt. eigenvalues -- 7.45845 7.50821 7.53398 7.61652 7.70950 Alpha virt. eigenvalues -- 7.84115 7.88604 7.94913 8.11706 8.30659 Alpha virt. eigenvalues -- 8.38877 13.96066 14.77955 15.06969 15.57871 Alpha virt. eigenvalues -- 16.82697 17.45744 17.94797 18.59583 18.94983 Beta occ. eigenvalues -- -19.35820 -19.34101 -19.30980 -19.28992 -10.37340 Beta occ. eigenvalues -- -10.36359 -10.30618 -10.29600 -10.28293 -1.25608 Beta occ. eigenvalues -- -1.21011 -1.05880 -0.96223 -0.89301 -0.84875 Beta occ. eigenvalues -- -0.78291 -0.73908 -0.66024 -0.63879 -0.61918 Beta occ. eigenvalues -- -0.59262 -0.56527 -0.54889 -0.53261 -0.52062 Beta occ. eigenvalues -- -0.49595 -0.49004 -0.48449 -0.46486 -0.45814 Beta occ. eigenvalues -- -0.44224 -0.43695 -0.41925 -0.40972 -0.38057 Beta occ. eigenvalues -- -0.32077 Beta virt. eigenvalues -- -0.05068 0.02590 0.03360 0.03632 0.04630 Beta virt. eigenvalues -- 0.04967 0.05467 0.05920 0.06402 0.06879 Beta virt. eigenvalues -- 0.07323 0.07820 0.08381 0.10187 0.10883 Beta virt. eigenvalues -- 0.11166 0.11521 0.11825 0.12155 0.12592 Beta virt. eigenvalues -- 0.12938 0.13192 0.13586 0.14441 0.14763 Beta virt. eigenvalues -- 0.15113 0.15458 0.16125 0.17145 0.17484 Beta virt. eigenvalues -- 0.17780 0.18623 0.18765 0.19337 0.19603 Beta virt. eigenvalues -- 0.19881 0.21014 0.21314 0.21618 0.22767 Beta virt. eigenvalues -- 0.23542 0.24033 0.24291 0.24789 0.25499 Beta virt. eigenvalues -- 0.25625 0.26295 0.26657 0.27318 0.27971 Beta virt. eigenvalues -- 0.28002 0.28190 0.28719 0.30069 0.30257 Beta virt. eigenvalues -- 0.30995 0.31196 0.32007 0.32215 0.32868 Beta virt. eigenvalues -- 0.33708 0.34352 0.34700 0.35108 0.35479 Beta virt. eigenvalues -- 0.35989 0.36584 0.36882 0.37152 0.37552 Beta virt. eigenvalues -- 0.37595 0.38498 0.38975 0.39033 0.39202 Beta virt. eigenvalues -- 0.40307 0.40727 0.40911 0.41095 0.42232 Beta virt. eigenvalues -- 0.42407 0.42588 0.43379 0.43747 0.44571 Beta virt. eigenvalues -- 0.44850 0.45913 0.46175 0.46866 0.47108 Beta virt. eigenvalues -- 0.48305 0.48812 0.49148 0.49695 0.50122 Beta virt. eigenvalues -- 0.50686 0.50940 0.51253 0.51361 0.52584 Beta virt. eigenvalues -- 0.53991 0.54297 0.54654 0.55047 0.55669 Beta virt. eigenvalues -- 0.56392 0.57233 0.57481 0.57748 0.58212 Beta virt. eigenvalues -- 0.58768 0.59663 0.59966 0.61075 0.61769 Beta virt. eigenvalues -- 0.62013 0.63117 0.63507 0.63929 0.64954 Beta virt. eigenvalues -- 0.66098 0.66441 0.66726 0.67579 0.67900 Beta virt. eigenvalues -- 0.69321 0.70466 0.71562 0.72028 0.73007 Beta virt. eigenvalues -- 0.73172 0.73674 0.74515 0.75097 0.75800 Beta virt. eigenvalues -- 0.76473 0.77069 0.77686 0.78649 0.79046 Beta virt. eigenvalues -- 0.79976 0.80612 0.81572 0.81843 0.82822 Beta virt. eigenvalues -- 0.83167 0.83418 0.83966 0.84908 0.85730 Beta virt. eigenvalues -- 0.86005 0.86723 0.87148 0.87679 0.88361 Beta virt. eigenvalues -- 0.89369 0.89867 0.90594 0.91124 0.92003 Beta virt. eigenvalues -- 0.92433 0.92920 0.93030 0.93940 0.94948 Beta virt. eigenvalues -- 0.95620 0.96802 0.97026 0.97161 0.97689 Beta virt. eigenvalues -- 0.99115 0.99476 0.99928 1.01090 1.01227 Beta virt. eigenvalues -- 1.02006 1.02240 1.02698 1.03652 1.04496 Beta virt. eigenvalues -- 1.05289 1.05597 1.05841 1.06261 1.08086 Beta virt. eigenvalues -- 1.08654 1.09302 1.09331 1.09948 1.10303 Beta virt. eigenvalues -- 1.11684 1.13275 1.13416 1.14501 1.14799 Beta virt. eigenvalues -- 1.14993 1.16026 1.16585 1.17516 1.17825 Beta virt. eigenvalues -- 1.18692 1.19664 1.20508 1.21051 1.21671 Beta virt. eigenvalues -- 1.22530 1.23599 1.23687 1.24364 1.24720 Beta virt. eigenvalues -- 1.26461 1.26798 1.27816 1.29065 1.29895 Beta virt. eigenvalues -- 1.31318 1.31543 1.33402 1.33731 1.34763 Beta virt. eigenvalues -- 1.35527 1.35766 1.36712 1.37182 1.38656 Beta virt. eigenvalues -- 1.39433 1.39888 1.40772 1.41775 1.42178 Beta virt. eigenvalues -- 1.43127 1.44295 1.45138 1.46347 1.46700 Beta virt. eigenvalues -- 1.47798 1.48652 1.49366 1.49979 1.50602 Beta virt. eigenvalues -- 1.50901 1.52210 1.52813 1.53907 1.54254 Beta virt. eigenvalues -- 1.54567 1.55717 1.55952 1.57966 1.58472 Beta virt. eigenvalues -- 1.59152 1.59615 1.60045 1.60531 1.60821 Beta virt. eigenvalues -- 1.61510 1.62537 1.63227 1.63672 1.64154 Beta virt. eigenvalues -- 1.65155 1.66188 1.66497 1.67560 1.68001 Beta virt. eigenvalues -- 1.68820 1.70173 1.71326 1.71672 1.72191 Beta virt. eigenvalues -- 1.72926 1.73243 1.73798 1.74353 1.74815 Beta virt. eigenvalues -- 1.75955 1.77408 1.78810 1.79344 1.79900 Beta virt. eigenvalues -- 1.81170 1.81462 1.83238 1.84311 1.85337 Beta virt. eigenvalues -- 1.85582 1.86672 1.87651 1.88609 1.89121 Beta virt. eigenvalues -- 1.90244 1.91410 1.92475 1.93412 1.93967 Beta virt. eigenvalues -- 1.95658 1.95981 1.96938 1.97958 1.99918 Beta virt. eigenvalues -- 2.00619 2.01112 2.02521 2.03330 2.04662 Beta virt. eigenvalues -- 2.04970 2.07248 2.07960 2.09111 2.10126 Beta virt. eigenvalues -- 2.10991 2.12843 2.13306 2.14673 2.15826 Beta virt. eigenvalues -- 2.16728 2.17103 2.18440 2.18915 2.19682 Beta virt. eigenvalues -- 2.21088 2.21655 2.23017 2.25742 2.26653 Beta virt. eigenvalues -- 2.27492 2.28267 2.28987 2.30508 2.31342 Beta virt. eigenvalues -- 2.32113 2.32932 2.34442 2.35742 2.37090 Beta virt. eigenvalues -- 2.37946 2.38693 2.39540 2.40468 2.42147 Beta virt. eigenvalues -- 2.44260 2.45365 2.47723 2.48451 2.49654 Beta virt. eigenvalues -- 2.51787 2.52238 2.54920 2.55258 2.57141 Beta virt. eigenvalues -- 2.59825 2.60268 2.62055 2.65180 2.67981 Beta virt. eigenvalues -- 2.68466 2.69936 2.70355 2.71791 2.72806 Beta virt. eigenvalues -- 2.73883 2.74915 2.78479 2.79917 2.82032 Beta virt. eigenvalues -- 2.83639 2.84037 2.87700 2.88828 2.91635 Beta virt. eigenvalues -- 2.93008 2.95152 2.96254 2.96926 2.99966 Beta virt. eigenvalues -- 3.00909 3.03916 3.06122 3.06705 3.11999 Beta virt. eigenvalues -- 3.12955 3.15283 3.18092 3.18998 3.20013 Beta virt. eigenvalues -- 3.22352 3.23086 3.23836 3.24787 3.25579 Beta virt. eigenvalues -- 3.28394 3.28752 3.31002 3.33425 3.35515 Beta virt. eigenvalues -- 3.36898 3.38114 3.38899 3.39405 3.41821 Beta virt. eigenvalues -- 3.42219 3.43688 3.45206 3.47198 3.47693 Beta virt. eigenvalues -- 3.49330 3.50595 3.51045 3.51729 3.54584 Beta virt. eigenvalues -- 3.55203 3.55666 3.56813 3.58664 3.60557 Beta virt. eigenvalues -- 3.61702 3.64457 3.65050 3.66470 3.67943 Beta virt. eigenvalues -- 3.68416 3.69113 3.70378 3.70891 3.72082 Beta virt. eigenvalues -- 3.73425 3.73655 3.76416 3.76660 3.78591 Beta virt. eigenvalues -- 3.79460 3.81656 3.82691 3.83077 3.83557 Beta virt. eigenvalues -- 3.86010 3.87188 3.87914 3.89889 3.92130 Beta virt. eigenvalues -- 3.92740 3.93636 3.96107 3.96163 3.97161 Beta virt. eigenvalues -- 3.99594 4.00309 4.00926 4.02891 4.03381 Beta virt. eigenvalues -- 4.04933 4.06352 4.07214 4.08637 4.09420 Beta virt. eigenvalues -- 4.12105 4.12777 4.14506 4.14963 4.18683 Beta virt. eigenvalues -- 4.19084 4.21028 4.21430 4.24630 4.26354 Beta virt. eigenvalues -- 4.27092 4.28939 4.29616 4.31751 4.32447 Beta virt. eigenvalues -- 4.33135 4.35159 4.37407 4.38440 4.39247 Beta virt. eigenvalues -- 4.40713 4.42039 4.42926 4.44661 4.46195 Beta virt. eigenvalues -- 4.47062 4.50836 4.51006 4.53015 4.54897 Beta virt. eigenvalues -- 4.55392 4.56695 4.58886 4.61022 4.62289 Beta virt. eigenvalues -- 4.62762 4.64274 4.65982 4.66918 4.67451 Beta virt. eigenvalues -- 4.68989 4.70382 4.72796 4.73526 4.77565 Beta virt. eigenvalues -- 4.79176 4.79757 4.82080 4.83844 4.85285 Beta virt. eigenvalues -- 4.86629 4.87915 4.89116 4.91154 4.93641 Beta virt. eigenvalues -- 4.94221 4.95226 4.97331 4.98011 4.99246 Beta virt. eigenvalues -- 5.00213 5.01653 5.04282 5.05895 5.07899 Beta virt. eigenvalues -- 5.08823 5.09716 5.12484 5.13533 5.15897 Beta virt. eigenvalues -- 5.17291 5.18203 5.21315 5.23737 5.24736 Beta virt. eigenvalues -- 5.25115 5.26429 5.27989 5.30398 5.31468 Beta virt. eigenvalues -- 5.36695 5.38223 5.40508 5.41504 5.44259 Beta virt. eigenvalues -- 5.45274 5.48578 5.49155 5.51151 5.54440 Beta virt. eigenvalues -- 5.57301 5.59075 5.62178 5.64465 5.67570 Beta virt. eigenvalues -- 5.68530 5.73055 5.75607 5.84441 5.85820 Beta virt. eigenvalues -- 5.90363 5.91887 5.94241 5.96096 5.97544 Beta virt. eigenvalues -- 5.98271 6.00249 6.03105 6.05071 6.09296 Beta virt. eigenvalues -- 6.12811 6.19531 6.21652 6.25442 6.29050 Beta virt. eigenvalues -- 6.30223 6.32417 6.39033 6.43750 6.49697 Beta virt. eigenvalues -- 6.50698 6.53566 6.55306 6.57155 6.58361 Beta virt. eigenvalues -- 6.60941 6.63696 6.64303 6.66293 6.68048 Beta virt. eigenvalues -- 6.69654 6.72663 6.75863 6.77086 6.79156 Beta virt. eigenvalues -- 6.81342 6.84429 6.89781 6.89896 6.92244 Beta virt. eigenvalues -- 6.92404 6.95892 6.96556 7.00811 7.01690 Beta virt. eigenvalues -- 7.07618 7.08403 7.10084 7.14425 7.16396 Beta virt. eigenvalues -- 7.18068 7.21634 7.27139 7.31883 7.34625 Beta virt. eigenvalues -- 7.42763 7.46622 7.51521 7.54845 7.62715 Beta virt. eigenvalues -- 7.71876 7.84585 7.89464 7.96715 8.11884 Beta virt. eigenvalues -- 8.30896 8.39349 13.97389 14.78227 15.07099 Beta virt. eigenvalues -- 15.58195 16.82952 17.45782 17.95084 18.59664 Beta virt. eigenvalues -- 18.95477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.089061 0.300192 0.355944 0.532743 -0.206523 -0.115287 2 H 0.300192 0.479966 -0.024634 -0.041618 0.003453 0.019636 3 H 0.355944 -0.024634 0.351857 -0.000127 0.034166 -0.014589 4 H 0.532743 -0.041618 -0.000127 0.482026 -0.099037 -0.039703 5 C -0.206523 0.003453 0.034166 -0.099037 5.709218 0.326484 6 H -0.115287 0.019636 -0.014589 -0.039703 0.326484 0.672460 7 C -0.049496 -0.084172 0.018577 0.021100 -0.089453 -0.222014 8 H 0.016188 -0.000127 0.001241 0.001457 -0.006731 -0.051320 9 C -0.061056 -0.015487 0.001718 0.003722 -0.060631 0.010876 10 H -0.006391 -0.011437 -0.001512 0.002705 -0.011780 -0.004413 11 H 0.016322 0.006993 -0.000225 0.000614 -0.055504 0.001379 12 C -0.012961 0.000073 0.000646 -0.003661 -0.016335 0.011687 13 H -0.002202 -0.000314 -0.000440 0.000441 0.014532 0.001104 14 H 0.001718 -0.001674 0.000515 -0.000765 0.002247 0.000617 15 H 0.008309 0.015888 -0.000216 -0.002349 -0.036935 0.005477 16 O 0.065254 0.025856 -0.000869 -0.003083 -0.074527 -0.098258 17 O -0.004476 0.000040 -0.000190 0.001524 0.035684 0.005896 18 H 0.002469 0.000191 -0.000174 0.000244 -0.002853 -0.002161 19 O 0.033908 0.004285 0.005047 -0.004044 0.054194 0.051001 20 O -0.007104 -0.001083 -0.001327 0.000017 0.001069 -0.003251 7 8 9 10 11 12 1 C -0.049496 0.016188 -0.061056 -0.006391 0.016322 -0.012961 2 H -0.084172 -0.000127 -0.015487 -0.011437 0.006993 0.000073 3 H 0.018577 0.001241 0.001718 -0.001512 -0.000225 0.000646 4 H 0.021100 0.001457 0.003722 0.002705 0.000614 -0.003661 5 C -0.089453 -0.006731 -0.060631 -0.011780 -0.055504 -0.016335 6 H -0.222014 -0.051320 0.010876 -0.004413 0.001379 0.011687 7 C 7.012344 0.019512 -0.234699 -0.003996 -0.208074 0.044040 8 H 0.019512 0.721043 -0.023861 -0.000462 -0.029693 -0.031507 9 C -0.234699 -0.023861 5.854476 0.447477 0.425466 -0.014230 10 H -0.003996 -0.000462 0.447477 0.472553 -0.012658 0.006255 11 H -0.208074 -0.029693 0.425466 -0.012658 0.689326 -0.091708 12 C 0.044040 -0.031507 -0.014230 0.006255 -0.091708 5.788666 13 H -0.010416 -0.018929 0.019035 0.007016 0.001115 0.404820 14 H 0.035898 0.005934 -0.084068 -0.024011 -0.046864 0.463856 15 H -0.062142 -0.017627 0.043858 -0.005026 0.020168 0.308528 16 O 0.041514 -0.011712 -0.020980 -0.002707 0.006350 0.002994 17 O -0.222759 0.035619 0.017724 -0.003124 0.006650 -0.005863 18 H -0.004611 0.009967 0.001437 0.001152 0.009679 -0.000172 19 O -0.551439 0.030795 0.006869 -0.011246 0.042856 0.007731 20 O -0.147461 0.038840 0.060341 -0.001749 -0.083491 -0.005509 13 14 15 16 17 18 1 C -0.002202 0.001718 0.008309 0.065254 -0.004476 0.002469 2 H -0.000314 -0.001674 0.015888 0.025856 0.000040 0.000191 3 H -0.000440 0.000515 -0.000216 -0.000869 -0.000190 -0.000174 4 H 0.000441 -0.000765 -0.002349 -0.003083 0.001524 0.000244 5 C 0.014532 0.002247 -0.036935 -0.074527 0.035684 -0.002853 6 H 0.001104 0.000617 0.005477 -0.098258 0.005896 -0.002161 7 C -0.010416 0.035898 -0.062142 0.041514 -0.222759 -0.004611 8 H -0.018929 0.005934 -0.017627 -0.011712 0.035619 0.009967 9 C 0.019035 -0.084068 0.043858 -0.020980 0.017724 0.001437 10 H 0.007016 -0.024011 -0.005026 -0.002707 -0.003124 0.001152 11 H 0.001115 -0.046864 0.020168 0.006350 0.006650 0.009679 12 C 0.404820 0.463856 0.308528 0.002994 -0.005863 -0.000172 13 H 0.369147 -0.015243 0.013684 -0.004832 0.010164 0.000248 14 H -0.015243 0.500237 -0.038553 -0.000211 0.002676 -0.000190 15 H 0.013684 -0.038553 0.391366 0.010591 0.012867 -0.000257 16 O -0.004832 -0.000211 0.010591 8.715998 -0.171251 -0.000379 17 O 0.010164 0.002676 0.012867 -0.171251 8.800787 0.000836 18 H 0.000248 -0.000190 -0.000257 -0.000379 0.000836 0.651427 19 O 0.002540 -0.001486 0.007240 0.007081 -0.001529 0.020981 20 O -0.002628 0.001174 -0.000427 -0.000412 0.009219 0.148940 19 20 1 C 0.033908 -0.007104 2 H 0.004285 -0.001083 3 H 0.005047 -0.001327 4 H -0.004044 0.000017 5 C 0.054194 0.001069 6 H 0.051001 -0.003251 7 C -0.551439 -0.147461 8 H 0.030795 0.038840 9 C 0.006869 0.060341 10 H -0.011246 -0.001749 11 H 0.042856 -0.083491 12 C 0.007731 -0.005509 13 H 0.002540 -0.002628 14 H -0.001486 0.001174 15 H 0.007240 -0.000427 16 O 0.007081 -0.000412 17 O -0.001529 0.009219 18 H 0.020981 0.148940 19 O 8.960547 -0.114076 20 O -0.114076 8.390718 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010907 0.000454 -0.011383 0.004626 -0.000837 0.004428 2 H 0.000454 0.002002 -0.005179 0.000815 0.000353 0.003602 3 H -0.011383 -0.005179 0.012033 -0.001279 0.007775 -0.006347 4 H 0.004626 0.000815 -0.001279 0.000576 -0.001785 -0.000775 5 C -0.000837 0.000353 0.007775 -0.001785 0.011888 -0.012227 6 H 0.004428 0.003602 -0.006347 -0.000775 -0.012227 0.035540 7 C -0.010666 -0.005358 0.005087 0.000922 -0.045884 -0.062362 8 H 0.000229 0.000855 -0.001827 -0.000409 0.010981 0.001961 9 C 0.005540 0.002252 -0.000683 -0.000097 0.011259 0.003969 10 H -0.002510 -0.001776 0.001385 -0.000027 -0.000323 -0.000503 11 H 0.000292 -0.000002 -0.000023 -0.000018 0.001910 0.000159 12 C -0.001433 -0.001385 0.000876 0.000078 -0.000123 -0.001815 13 H -0.000250 -0.000261 0.000171 0.000015 -0.000098 -0.000376 14 H -0.000395 -0.000015 -0.000175 0.000007 0.000779 0.000130 15 H 0.000457 0.000712 -0.000133 -0.000085 -0.002139 0.000221 16 O 0.001101 0.000210 -0.000415 -0.000283 0.001905 0.001393 17 O 0.004734 0.001819 -0.001269 -0.000201 0.013075 0.019239 18 H -0.000155 -0.000056 0.000050 0.000000 -0.000068 -0.000240 19 O 0.000904 0.000294 -0.000165 -0.000150 0.002052 0.010228 20 O 0.000845 0.000388 -0.000702 -0.000043 0.004203 0.002403 7 8 9 10 11 12 1 C -0.010666 0.000229 0.005540 -0.002510 0.000292 -0.001433 2 H -0.005358 0.000855 0.002252 -0.001776 -0.000002 -0.001385 3 H 0.005087 -0.001827 -0.000683 0.001385 -0.000023 0.000876 4 H 0.000922 -0.000409 -0.000097 -0.000027 -0.000018 0.000078 5 C -0.045884 0.010981 0.011259 -0.000323 0.001910 -0.000123 6 H -0.062362 0.001961 0.003969 -0.000503 0.000159 -0.001815 7 C 1.097097 -0.058601 -0.107651 0.002220 0.007383 0.025235 8 H -0.058601 -0.080739 0.027423 -0.003374 0.001491 -0.001822 9 C -0.107651 0.027423 0.026211 0.005804 -0.002930 -0.006256 10 H 0.002220 -0.003374 0.005804 0.022483 0.001251 0.002687 11 H 0.007383 0.001491 -0.002930 0.001251 -0.005758 -0.002711 12 C 0.025235 -0.001822 -0.006256 0.002687 -0.002711 0.004564 13 H 0.005265 0.000112 -0.001694 0.000582 -0.000530 0.000088 14 H -0.003935 0.000483 0.002959 -0.001703 0.001262 0.000602 15 H 0.000741 0.000026 0.001072 0.000101 0.000190 -0.002086 16 O 0.003572 -0.000706 -0.005597 0.000888 -0.000546 0.001984 17 O -0.163870 -0.030519 0.017874 -0.001489 0.001689 -0.006930 18 H 0.005424 -0.001012 -0.000943 0.000125 0.000012 0.000097 19 O -0.106019 0.013969 0.006112 0.001192 -0.000326 -0.001417 20 O -0.023196 0.003866 0.003701 -0.001685 -0.001492 -0.000807 13 14 15 16 17 18 1 C -0.000250 -0.000395 0.000457 0.001101 0.004734 -0.000155 2 H -0.000261 -0.000015 0.000712 0.000210 0.001819 -0.000056 3 H 0.000171 -0.000175 -0.000133 -0.000415 -0.001269 0.000050 4 H 0.000015 0.000007 -0.000085 -0.000283 -0.000201 0.000000 5 C -0.000098 0.000779 -0.002139 0.001905 0.013075 -0.000068 6 H -0.000376 0.000130 0.000221 0.001393 0.019239 -0.000240 7 C 0.005265 -0.003935 0.000741 0.003572 -0.163870 0.005424 8 H 0.000112 0.000483 0.000026 -0.000706 -0.030519 -0.001012 9 C -0.001694 0.002959 0.001072 -0.005597 0.017874 -0.000943 10 H 0.000582 -0.001703 0.000101 0.000888 -0.001489 0.000125 11 H -0.000530 0.001262 0.000190 -0.000546 0.001689 0.000012 12 C 0.000088 0.000602 -0.002086 0.001984 -0.006930 0.000097 13 H 0.001678 0.000042 -0.000379 0.000411 -0.002044 0.000048 14 H 0.000042 -0.002434 -0.000677 -0.000060 0.000182 -0.000019 15 H -0.000379 -0.000677 0.001839 -0.000803 0.001793 0.000017 16 O 0.000411 -0.000060 -0.000803 0.024516 -0.022696 0.000042 17 O -0.002044 0.000182 0.001793 -0.022696 0.563416 -0.000585 18 H 0.000048 -0.000019 0.000017 0.000042 -0.000585 0.001266 19 O -0.000222 0.000025 0.000047 -0.000023 0.013406 0.001287 20 O -0.000177 0.000231 -0.000124 -0.000297 0.002703 -0.003035 19 20 1 C 0.000904 0.000845 2 H 0.000294 0.000388 3 H -0.000165 -0.000702 4 H -0.000150 -0.000043 5 C 0.002052 0.004203 6 H 0.010228 0.002403 7 C -0.106019 -0.023196 8 H 0.013969 0.003866 9 C 0.006112 0.003701 10 H 0.001192 -0.001685 11 H -0.000326 -0.001492 12 C -0.001417 -0.000807 13 H -0.000222 -0.000177 14 H 0.000025 0.000231 15 H 0.000047 -0.000124 16 O -0.000023 -0.000297 17 O 0.013406 0.002703 18 H 0.001287 -0.003035 19 O 0.172006 -0.010152 20 O -0.010152 0.022889 Mulliken charges and spin densities: 1 2 1 C -0.956613 0.006889 2 H 0.323974 -0.000274 3 H 0.274591 -0.002202 4 H 0.147796 0.001887 5 C 0.479263 0.002696 6 H 0.444380 -0.001371 7 C 0.697748 0.565404 8 H 0.311372 -0.117612 9 C -0.377987 -0.011673 10 H 0.163354 0.025329 11 H 0.301299 0.001301 12 C -0.857350 0.009425 13 H 0.211159 0.002381 14 H 0.198195 -0.002712 15 H 0.325558 0.000791 16 O -0.486415 0.004596 17 O -0.530493 0.410328 18 H 0.163225 0.002253 19 O -0.551256 0.103050 20 O -0.281800 -0.000484 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.210252 0.006299 5 C 0.923643 0.001324 7 C 0.697748 0.565404 9 C 0.086666 0.014957 12 C -0.122438 0.009885 16 O -0.486415 0.004596 17 O -0.219121 0.292716 19 O -0.551256 0.103050 20 O -0.118574 0.001769 APT charges: 1 1 C -2.245473 2 H 0.516666 3 H 0.582305 4 H 0.752337 5 C 0.032794 6 H 0.766044 7 C 0.265816 8 H 0.367785 9 C -0.891618 10 H 0.559482 11 H 0.693266 12 C -2.024788 13 H 0.460250 14 H 0.818281 15 H 0.448270 16 O -0.282009 17 O -0.522210 18 H 0.777790 19 O -0.205365 20 O -0.869622 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.394166 5 C 0.798838 7 C 0.265816 9 C 0.361130 12 C -0.297987 16 O -0.282009 17 O -0.154424 19 O -0.205365 20 O -0.091832 Electronic spatial extent (au): = 1289.1336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3118 Y= -0.0979 Z= -2.1858 Tot= 3.1831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.2676 YY= -51.6742 ZZ= -57.4401 XY= -2.4935 XZ= 8.4608 YZ= 0.0213 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1931 YY= 2.7865 ZZ= -2.9795 XY= -2.4935 XZ= 8.4608 YZ= 0.0213 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.5401 YYY= -9.0190 ZZZ= -2.2679 XYY= 7.4527 XXY= -16.1199 XXZ= 6.9593 XZZ= 9.1899 YZZ= -1.9738 YYZ= 2.0107 XYZ= -7.5619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -652.9564 YYYY= -498.9330 ZZZZ= -384.4276 XXXY= -53.1003 XXXZ= 45.2311 YYYX= -8.7455 YYYZ= -6.6786 ZZZX= 5.2461 ZZZY= 2.7380 XXYY= -181.9357 XXZZ= -181.2356 YYZZ= -147.1722 XXYZ= -13.1380 YYXZ= 5.9723 ZZXY= -6.3966 N-N= 5.092207624496D+02 E-N=-2.185132764988D+03 KE= 4.946220148232D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.643 1.388 85.128 -4.347 -0.333 97.756 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00276 3.09795 1.10542 1.03336 2 H(1) -0.00020 -0.90818 -0.32406 -0.30294 3 H(1) 0.00004 0.16412 0.05856 0.05475 4 H(1) 0.00115 5.12125 1.82739 1.70826 5 C(13) -0.01563 -17.56683 -6.26828 -5.85966 6 H(1) -0.00006 -0.25358 -0.09048 -0.08459 7 C(13) 0.05661 63.64043 22.70849 21.22816 8 H(1) -0.01535 -68.60136 -24.47867 -22.88295 9 C(13) 0.00770 8.65427 3.08806 2.88675 10 H(1) 0.01524 68.12674 24.30932 22.72464 11 H(1) 0.00179 7.99011 2.85107 2.66521 12 C(13) 0.00339 3.80541 1.35787 1.26935 13 H(1) 0.00004 0.19241 0.06866 0.06418 14 H(1) -0.00035 -1.56405 -0.55809 -0.52171 15 H(1) -0.00008 -0.34289 -0.12235 -0.11437 16 O(17) 0.04069 -24.66335 -8.80050 -8.22681 17 O(17) 0.04053 -24.57129 -8.76765 -8.19610 18 H(1) 0.00049 2.19321 0.78259 0.73158 19 O(17) 0.02553 -15.47739 -5.52272 -5.16270 20 O(17) 0.02055 -12.45508 -4.44428 -4.15457 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.001445 -0.008571 0.007126 2 Atom 0.001034 -0.002851 0.001818 3 Atom -0.001837 -0.003106 0.004943 4 Atom 0.000953 -0.001861 0.000908 5 Atom 0.032685 -0.025518 -0.007166 6 Atom -0.002540 0.005993 -0.003453 7 Atom -0.323363 -0.325729 0.649091 8 Atom 0.022143 -0.094924 0.072780 9 Atom -0.023297 0.016730 0.006567 10 Atom -0.007426 0.001946 0.005480 11 Atom 0.001306 0.004941 -0.006247 12 Atom -0.003708 0.008628 -0.004919 13 Atom -0.004164 0.008137 -0.003973 14 Atom -0.002462 0.004328 -0.001866 15 Atom -0.000433 0.002939 -0.002506 16 Atom -0.048225 0.164286 -0.116061 17 Atom 0.862621 -0.434099 -0.428523 18 Atom 0.006304 -0.002799 -0.003505 19 Atom -0.236227 -0.309446 0.545673 20 Atom -0.039399 -0.012233 0.051632 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000020 0.011862 -0.000062 2 Atom -0.000897 0.004488 -0.001750 3 Atom 0.001231 0.002734 0.002574 4 Atom 0.001944 0.002573 0.000879 5 Atom 0.008260 -0.010587 -0.000080 6 Atom 0.006500 -0.000390 0.005478 7 Atom 0.004843 0.007638 0.060677 8 Atom 0.027467 -0.122372 -0.022974 9 Atom 0.004305 -0.004692 -0.034780 10 Atom 0.001259 -0.000847 -0.004637 11 Atom 0.010677 -0.002452 -0.002668 12 Atom -0.003945 -0.001286 -0.001472 13 Atom -0.001385 -0.001379 0.001808 14 Atom -0.000869 -0.000184 -0.000983 15 Atom -0.004634 0.000540 -0.002924 16 Atom 0.095487 -0.036795 0.008134 17 Atom 0.937241 -0.908941 -0.483540 18 Atom -0.002876 0.004007 -0.000171 19 Atom 0.052567 -0.280680 -0.142068 20 Atom 0.002511 0.072443 0.039124 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0086 -1.151 -0.411 -0.384 -0.0625 0.9967 0.0511 1 C(13) Bbb -0.0079 -1.061 -0.379 -0.354 0.7827 0.0807 -0.6172 Bcc 0.0165 2.212 0.789 0.738 0.6193 -0.0014 0.7851 Baa -0.0037 -1.963 -0.700 -0.655 -0.3791 0.7463 0.5472 2 H(1) Bbb -0.0026 -1.412 -0.504 -0.471 0.6554 0.6339 -0.4106 Bcc 0.0063 3.374 1.204 1.126 0.6533 -0.2030 0.7294 Baa -0.0040 -2.132 -0.761 -0.711 -0.3130 0.9338 -0.1732 3 H(1) Bbb -0.0027 -1.457 -0.520 -0.486 0.8913 0.2259 -0.3932 Bcc 0.0067 3.589 1.281 1.197 0.3281 0.2774 0.9030 Baa -0.0029 -1.557 -0.556 -0.519 -0.5271 0.8341 0.1630 4 H(1) Bbb -0.0013 -0.671 -0.240 -0.224 -0.4800 -0.4504 0.7528 Bcc 0.0042 2.228 0.795 0.743 0.7013 0.3186 0.6377 Baa -0.0268 -3.593 -1.282 -1.198 -0.1507 0.9856 -0.0773 5 C(13) Bbb -0.0096 -1.287 -0.459 -0.429 0.2212 0.1098 0.9690 Bcc 0.0364 4.880 1.741 1.628 0.9635 0.1289 -0.2346 Baa -0.0084 -4.470 -1.595 -1.491 0.6060 -0.5076 0.6125 6 H(1) Bbb -0.0027 -1.419 -0.507 -0.473 -0.6861 0.0562 0.7253 Bcc 0.0110 5.890 2.102 1.965 0.4025 0.8598 0.3142 Baa -0.3318 -44.520 -15.886 -14.850 -0.4632 0.8848 -0.0511 7 C(13) Bbb -0.3211 -43.095 -15.377 -14.375 0.8862 0.4619 -0.0359 Bcc 0.6529 87.615 31.263 29.225 0.0081 0.0619 0.9980 Baa -0.1014 -54.087 -19.300 -18.041 -0.2880 0.9546 -0.0765 8 H(1) Bbb -0.0756 -40.338 -14.394 -13.455 0.7222 0.2690 0.6372 Bcc 0.1770 94.425 33.693 31.497 -0.6289 -0.1283 0.7669 Baa -0.0244 -3.279 -1.170 -1.094 0.7845 0.3503 0.5117 9 C(13) Bbb -0.0229 -3.077 -1.098 -1.026 0.6137 -0.5572 -0.5594 Bcc 0.0474 6.356 2.268 2.120 0.0892 0.7529 -0.6521 Baa -0.0076 -4.053 -1.446 -1.352 0.9925 -0.1204 0.0216 10 H(1) Bbb -0.0012 -0.641 -0.229 -0.214 0.0862 0.8133 0.5754 Bcc 0.0088 4.694 1.675 1.566 -0.0868 -0.5692 0.8176 Baa -0.0077 -4.126 -1.472 -1.376 0.7710 -0.6137 0.1701 11 H(1) Bbb -0.0069 -3.655 -1.304 -1.219 -0.0228 0.2403 0.9704 Bcc 0.0146 7.781 2.777 2.596 0.6364 0.7521 -0.1712 Baa -0.0066 -0.882 -0.315 -0.294 0.6519 0.2389 0.7197 12 C(13) Bbb -0.0033 -0.441 -0.157 -0.147 0.7077 0.1490 -0.6906 Bcc 0.0099 1.323 0.472 0.441 -0.2722 0.9595 -0.0719 Baa -0.0055 -2.911 -1.039 -0.971 0.7203 -0.0188 0.6934 13 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 -0.6826 -0.1967 0.7038 Bcc 0.0086 4.587 1.637 1.530 -0.1231 0.9803 0.1545 Baa -0.0027 -1.442 -0.515 -0.481 0.9035 0.1668 0.3949 14 H(1) Bbb -0.0019 -1.001 -0.357 -0.334 -0.4123 0.0859 0.9070 Bcc 0.0046 2.443 0.872 0.815 -0.1174 0.9822 -0.1464 Baa -0.0047 -2.502 -0.893 -0.834 0.5371 0.5661 0.6254 15 H(1) Bbb -0.0023 -1.216 -0.434 -0.406 -0.6608 -0.1783 0.7290 Bcc 0.0070 3.718 1.327 1.240 -0.5242 0.8048 -0.2783 Baa -0.1409 10.197 3.638 3.401 0.5216 -0.1854 0.8328 16 O(17) Bbb -0.0601 4.347 1.551 1.450 0.7735 -0.3092 -0.5533 Bcc 0.2010 -14.543 -5.189 -4.851 0.3600 0.9328 -0.0179 Baa -0.9266 67.046 23.924 22.364 -0.3807 0.9060 0.1849 17 O(17) Bbb -0.8978 64.965 23.181 21.670 0.4548 0.0094 0.8905 Bcc 1.8244 -132.011 -47.105 -44.034 0.8051 0.4231 -0.4156 Baa -0.0053 -2.815 -1.005 -0.939 -0.3861 -0.3905 0.8357 18 H(1) Bbb -0.0031 -1.676 -0.598 -0.559 0.0790 0.8887 0.4517 Bcc 0.0084 4.491 1.603 1.498 0.9191 -0.2404 0.3123 Baa -0.3370 24.388 8.702 8.135 -0.5384 0.8420 -0.0357 19 O(17) Bbb -0.3226 23.343 8.329 7.786 0.7861 0.5170 0.3387 Bcc 0.6596 -47.730 -17.031 -15.921 -0.3036 -0.1543 0.9402 Baa -0.0838 6.063 2.163 2.022 0.8215 0.2511 -0.5120 20 O(17) Bbb -0.0190 1.373 0.490 0.458 -0.3657 0.9209 -0.1351 Bcc 0.1028 -7.435 -2.653 -2.480 0.4376 0.2982 0.8483 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994486 -0.000078859 -0.000780184 2 1 -0.001247357 -0.002935184 -0.001328516 3 1 0.002062456 0.001361007 -0.003152130 4 1 -0.003573053 0.002024242 -0.000784859 5 6 0.004073107 0.004584681 -0.006290249 6 1 0.000118967 0.003242613 0.000589486 7 6 -0.003790285 -0.005268027 0.006675414 8 1 0.009989540 -0.002518106 -0.006038746 9 6 0.000519322 0.000354021 -0.000855301 10 1 0.000342474 -0.000708951 -0.004256510 11 1 0.003763819 -0.001155197 0.000627371 12 6 -0.000631324 -0.000707395 0.000209928 13 1 -0.000044779 -0.000952133 0.003800368 14 1 0.000821495 -0.003981788 -0.001360046 15 1 -0.003437471 -0.000187900 -0.000649260 16 8 -0.013782708 -0.002954646 -0.004982773 17 8 -0.002587521 0.003267183 0.019747034 18 1 0.005076792 0.009027508 0.006026853 19 8 -0.007938003 0.012798028 -0.004920938 20 8 0.011259014 -0.015211097 -0.002276941 ------------------------------------------------------------------- Cartesian Forces: Max 0.019747034 RMS 0.005531533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017820738 RMS 0.003792277 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08693 0.00135 0.00174 0.00196 0.00285 Eigenvalues --- 0.00508 0.00794 0.01231 0.02716 0.02965 Eigenvalues --- 0.03199 0.03597 0.03780 0.04315 0.04466 Eigenvalues --- 0.04473 0.04556 0.04942 0.06095 0.07068 Eigenvalues --- 0.07279 0.10066 0.10898 0.11722 0.12002 Eigenvalues --- 0.12146 0.12441 0.14690 0.15093 0.15378 Eigenvalues --- 0.16222 0.17087 0.17296 0.20186 0.20983 Eigenvalues --- 0.23451 0.25442 0.26637 0.26931 0.28376 Eigenvalues --- 0.29522 0.29970 0.31320 0.32207 0.32766 Eigenvalues --- 0.33030 0.33170 0.33215 0.33351 0.33839 Eigenvalues --- 0.33927 0.34100 0.46223 0.48646 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.73888 0.60050 0.14012 -0.11034 0.07941 D27 D25 D26 D34 A33 1 -0.06935 -0.06600 -0.06283 0.05862 0.05828 RFO step: Lambda0=6.798753013D-04 Lambda=-4.93438356D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04107961 RMS(Int)= 0.00188102 Iteration 2 RMS(Cart)= 0.00178030 RMS(Int)= 0.00004967 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00004941 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06694 -0.00332 0.00000 -0.00973 -0.00973 2.05721 R2 2.07038 -0.00397 0.00000 -0.01165 -0.01165 2.05873 R3 2.06949 -0.00415 0.00000 -0.01207 -0.01207 2.05742 R4 2.87325 -0.00694 0.00000 -0.01997 -0.01997 2.85329 R5 2.07685 -0.00326 0.00000 -0.00777 -0.00777 2.06908 R6 2.94081 -0.00941 0.00000 -0.02048 -0.02036 2.92045 R7 2.70779 -0.01036 0.00000 -0.03211 -0.03214 2.67565 R8 2.54972 -0.00136 0.00000 -0.07596 -0.07591 2.47380 R9 2.86735 -0.00786 0.00000 -0.01795 -0.01795 2.84940 R10 2.62010 -0.01073 0.00000 -0.01667 -0.01667 2.60343 R11 2.37689 -0.01214 0.00000 0.03698 0.03692 2.41382 R12 2.08348 -0.00423 0.00000 -0.01260 -0.01260 2.07088 R13 2.06664 -0.00397 0.00000 -0.01153 -0.01153 2.05511 R14 2.90192 -0.00678 0.00000 -0.02063 -0.02063 2.88129 R15 2.06952 -0.00384 0.00000 -0.01083 -0.01083 2.05870 R16 2.07044 -0.00428 0.00000 -0.01265 -0.01265 2.05780 R17 2.06618 -0.00338 0.00000 -0.01030 -0.01030 2.05588 R18 2.70509 -0.01371 0.00000 -0.07151 -0.07160 2.63348 R19 1.84315 -0.01197 0.00000 -0.02497 -0.02497 1.81818 R20 2.76106 -0.01782 0.00000 -0.07496 -0.07496 2.68610 A1 1.89966 0.00064 0.00000 0.00050 0.00047 1.90014 A2 1.89155 0.00082 0.00000 0.00353 0.00354 1.89509 A3 1.95325 -0.00118 0.00000 -0.00735 -0.00736 1.94589 A4 1.88749 0.00058 0.00000 0.00313 0.00313 1.89062 A5 1.91600 -0.00043 0.00000 -0.00322 -0.00323 1.91277 A6 1.91456 -0.00036 0.00000 0.00380 0.00380 1.91836 A7 1.93282 0.00099 0.00000 0.00374 0.00369 1.93651 A8 2.05390 -0.00229 0.00000 -0.01126 -0.01133 2.04257 A9 1.90010 0.00061 0.00000 0.00734 0.00726 1.90735 A10 1.86035 0.00047 0.00000 -0.00301 -0.00301 1.85734 A11 1.90595 -0.00019 0.00000 0.00666 0.00659 1.91254 A12 1.80321 0.00043 0.00000 -0.00280 -0.00266 1.80056 A13 1.52463 -0.00121 0.00000 0.00987 0.00989 1.53452 A14 2.11881 -0.00146 0.00000 -0.01958 -0.01961 2.09920 A15 1.84421 0.00156 0.00000 0.00963 0.00950 1.85371 A16 1.93758 0.00020 0.00000 -0.00727 -0.00732 1.93026 A17 1.94119 0.00046 0.00000 0.00944 0.00937 1.95056 A18 2.03353 0.00020 0.00000 0.00137 0.00143 2.03496 A19 2.33969 -0.00256 0.00000 -0.01933 -0.01924 2.32045 A20 1.88094 0.00059 0.00000 -0.00132 -0.00133 1.87961 A21 1.88477 0.00117 0.00000 0.00438 0.00440 1.88917 A22 2.00449 -0.00372 0.00000 -0.01261 -0.01262 1.99187 A23 1.85407 -0.00028 0.00000 0.00341 0.00340 1.85747 A24 1.92306 0.00115 0.00000 0.00320 0.00316 1.92622 A25 1.91019 0.00131 0.00000 0.00406 0.00406 1.91425 A26 1.93796 -0.00073 0.00000 -0.00427 -0.00428 1.93368 A27 1.91130 0.00007 0.00000 0.00439 0.00440 1.91570 A28 1.96391 -0.00115 0.00000 -0.00374 -0.00375 1.96016 A29 1.88634 0.00060 0.00000 0.00394 0.00394 1.89028 A30 1.87226 0.00067 0.00000 -0.00133 -0.00135 1.87090 A31 1.88972 0.00065 0.00000 0.00132 0.00132 1.89104 A32 1.81389 0.00048 0.00000 0.00461 0.00450 1.81839 A33 1.62676 0.00253 0.00000 0.00656 0.00639 1.63315 A34 1.93684 -0.00314 0.00000 0.00384 0.00384 1.94068 A35 1.72166 -0.00052 0.00000 0.02274 0.02274 1.74440 D1 3.12464 0.00045 0.00000 0.00643 0.00643 3.13107 D2 -1.01323 0.00015 0.00000 -0.00337 -0.00341 -1.01663 D3 1.02897 -0.00032 0.00000 -0.00874 -0.00874 1.02023 D4 -1.04721 0.00019 0.00000 0.00001 0.00003 -1.04718 D5 1.09811 -0.00011 0.00000 -0.00979 -0.00981 1.08830 D6 3.14031 -0.00058 0.00000 -0.01516 -0.01514 3.12517 D7 1.02453 0.00042 0.00000 0.00419 0.00421 1.02873 D8 -3.11334 0.00012 0.00000 -0.00560 -0.00563 -3.11897 D9 -1.07115 -0.00035 0.00000 -0.01098 -0.01096 -1.08211 D10 2.61729 -0.00063 0.00000 -0.00285 -0.00293 2.61436 D11 0.64327 0.00022 0.00000 0.00356 0.00357 0.64683 D12 -1.72319 -0.00040 0.00000 0.01033 0.01037 -1.71281 D13 -1.48421 -0.00057 0.00000 -0.00861 -0.00868 -1.49289 D14 2.82495 0.00028 0.00000 -0.00219 -0.00218 2.82276 D15 0.45849 -0.00034 0.00000 0.00458 0.00462 0.46312 D16 0.52356 -0.00040 0.00000 -0.00360 -0.00368 0.51988 D17 -1.45047 0.00045 0.00000 0.00282 0.00282 -1.44765 D18 2.46627 -0.00018 0.00000 0.00959 0.00962 2.47589 D19 -2.96540 0.00146 0.00000 0.00905 0.00905 -2.95635 D20 1.20557 -0.00002 0.00000 -0.00406 -0.00409 1.20148 D21 -0.76927 -0.00068 0.00000 -0.00201 -0.00207 -0.77135 D22 -0.15854 0.00055 0.00000 0.00577 0.00574 -0.15279 D23 1.98384 -0.00153 0.00000 -0.01273 -0.01277 1.97106 D24 -2.00483 -0.00069 0.00000 -0.00901 -0.00910 -2.01393 D25 -1.05170 -0.00092 0.00000 -0.01849 -0.01844 -1.07014 D26 -3.04787 -0.00147 0.00000 -0.02399 -0.02392 -3.07179 D27 1.09869 -0.00152 0.00000 -0.02399 -0.02391 1.07478 D28 -2.80000 0.00122 0.00000 -0.01626 -0.01635 -2.81635 D29 1.48702 0.00067 0.00000 -0.02176 -0.02184 1.46518 D30 -0.64960 0.00062 0.00000 -0.02176 -0.02183 -0.67143 D31 1.23726 0.00020 0.00000 -0.02408 -0.02407 1.21319 D32 -0.75890 -0.00036 0.00000 -0.02958 -0.02956 -0.78847 D33 -2.89553 -0.00041 0.00000 -0.02958 -0.02955 -2.92508 D34 -3.11294 -0.00009 0.00000 -0.02277 -0.02286 -3.13580 D35 -1.48464 -0.00067 0.00000 -0.00500 -0.00493 -1.48956 D36 0.75955 0.00023 0.00000 -0.00525 -0.00523 0.75432 D37 -0.28346 -0.00077 0.00000 -0.00773 -0.00781 -0.29127 D38 1.04189 0.00004 0.00000 -0.01047 -0.01046 1.03143 D39 3.12365 0.00037 0.00000 -0.00544 -0.00544 3.11821 D40 -1.05699 0.00049 0.00000 -0.00319 -0.00320 -1.06019 D41 -3.11359 -0.00097 0.00000 -0.01882 -0.01882 -3.13240 D42 -1.03183 -0.00064 0.00000 -0.01379 -0.01379 -1.04562 D43 1.07072 -0.00052 0.00000 -0.01154 -0.01156 1.05916 D44 -1.08096 0.00012 0.00000 -0.01046 -0.01044 -1.09140 D45 1.00080 0.00045 0.00000 -0.00542 -0.00542 0.99538 D46 3.10334 0.00057 0.00000 -0.00318 -0.00318 3.10017 D47 0.60491 0.00121 0.00000 0.00588 0.00583 0.61073 D48 2.34487 -0.00084 0.00000 -0.14277 -0.14277 2.20211 Item Value Threshold Converged? Maximum Force 0.017821 0.000450 NO RMS Force 0.003792 0.000300 NO Maximum Displacement 0.124475 0.001800 NO RMS Displacement 0.041138 0.001200 NO Predicted change in Energy=-2.236754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474654 -0.631013 1.662461 2 1 0 1.686166 0.422749 1.835536 3 1 0 0.786923 -0.983122 2.430519 4 1 0 2.404122 -1.190767 1.752574 5 6 0 0.868584 -0.856737 0.298089 6 1 0 0.669349 -1.920036 0.129186 7 6 0 -0.447068 -0.110173 -0.018264 8 1 0 -0.079888 -0.093776 -1.274688 9 6 0 -0.665759 1.292912 0.488779 10 1 0 -0.636786 1.259656 1.583753 11 1 0 -1.673010 1.599963 0.216998 12 6 0 0.340743 2.309883 -0.037981 13 1 0 0.311203 2.355314 -1.126048 14 1 0 0.103747 3.298521 0.352168 15 1 0 1.362064 2.065380 0.246097 16 8 0 1.757971 -0.377211 -0.693779 17 8 0 1.007634 -0.405444 -1.867773 18 1 0 -3.083945 -1.078649 -0.684496 19 8 0 -1.464273 -1.012132 0.204807 20 8 0 -2.733698 -0.431920 -0.064188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088626 0.000000 3 H 1.089434 1.771755 0.000000 4 H 1.088741 1.767988 1.765803 0.000000 5 C 1.509895 2.160849 2.137733 2.141257 0.000000 6 H 2.158942 3.071513 2.487522 2.485289 1.094910 7 C 2.605595 2.875981 2.877727 3.526023 1.545437 8 H 3.366314 3.613757 3.907795 4.066696 1.988802 9 C 3.108116 2.846487 3.325804 4.146084 2.647935 10 H 2.835313 2.481917 2.788192 3.908989 2.897963 11 H 4.120000 3.910186 4.198008 5.173894 3.535767 12 C 3.581358 2.980184 4.139619 4.440515 3.227853 13 H 4.248240 3.794246 4.901084 5.024088 3.557542 14 H 4.363196 3.602011 4.808194 5.235128 4.225407 15 H 3.047835 2.308591 3.794186 3.736021 2.963948 16 O 2.386745 2.653776 3.327357 2.657824 1.415894 17 O 3.568129 3.854972 4.342550 3.959018 2.216745 18 H 5.146787 5.599886 4.969514 6.005895 4.078873 19 O 3.302620 3.826673 3.165837 4.170369 2.339887 20 O 4.553151 4.886165 4.349962 5.502152 3.645291 6 7 8 9 10 6 H 0.000000 7 C 2.131603 0.000000 8 H 2.422281 1.309081 0.000000 9 C 3.497836 1.507835 2.318613 0.000000 10 H 3.732586 2.116337 3.211323 1.095862 0.000000 11 H 4.229037 2.117273 2.762592 1.087519 1.748596 12 C 4.245956 2.545134 2.735681 1.524714 2.165307 13 H 4.470179 2.807274 2.484569 2.165829 3.072811 14 H 5.253852 3.472724 3.766704 2.152503 2.494425 15 H 4.046858 2.841808 3.008980 2.183499 2.536515 16 O 2.059777 2.321601 1.948209 3.172101 3.688000 17 O 2.529085 2.371503 1.277337 3.352312 4.170096 18 H 3.931568 2.887028 3.216001 3.584481 4.074459 19 O 2.319990 1.377677 2.224591 2.455910 2.783388 20 O 3.719222 2.309612 2.936386 2.749035 3.158193 11 12 13 14 15 11 H 0.000000 12 C 2.150395 0.000000 13 H 2.512255 1.089415 0.000000 14 H 2.461754 1.088939 1.765729 0.000000 15 H 3.070689 1.087924 1.752470 1.765006 0.000000 16 O 4.063294 3.107906 3.121968 4.164308 2.646952 17 O 3.943828 3.341539 2.942270 4.411859 3.270938 18 H 3.158860 4.860928 4.849134 5.513227 5.524302 19 O 2.620450 3.788510 4.032763 4.589349 4.178631 20 O 2.309259 4.119510 4.262352 4.705384 4.807083 16 17 18 19 20 16 O 0.000000 17 O 1.393580 0.000000 18 H 4.892469 4.312118 0.000000 19 O 3.404914 3.282374 1.848952 0.000000 20 O 4.535909 4.153454 0.962140 1.421423 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.430128 -0.644761 -1.691600 2 1 0 -1.673276 0.404835 -1.847588 3 1 0 -0.719534 -0.959080 -2.455227 4 1 0 -2.339313 -1.232407 -1.807411 5 6 0 -0.838049 -0.877837 -0.322329 6 1 0 -0.606794 -1.937279 -0.170893 7 6 0 0.447487 -0.095516 0.029452 8 1 0 0.060697 -0.116002 1.279919 9 6 0 0.627979 1.323719 -0.446743 10 1 0 0.616941 1.311324 -1.542479 11 1 0 1.620360 1.657748 -0.152972 12 6 0 -0.419196 2.296899 0.083442 13 1 0 -0.407885 2.321616 1.172518 14 1 0 -0.208665 3.300254 -0.283634 15 1 0 -1.427495 2.025162 -0.221635 16 8 0 -1.757772 -0.447171 0.664278 17 8 0 -1.025047 -0.474443 1.849367 18 1 0 3.104050 -0.991187 0.718926 19 8 0 1.496931 -0.959461 -0.194739 20 8 0 2.742433 -0.343927 0.105737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8507848 1.2385795 1.1386736 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.5569154373 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.5441924743 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.88D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.009619 0.004655 -0.014128 Ang= -2.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810697754 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073298 -0.000058129 0.000122199 2 1 0.000008878 -0.000182765 0.000122533 3 1 -0.000033458 0.000056300 -0.000009968 4 1 0.000014401 -0.000029055 0.000038328 5 6 -0.000237491 -0.000230053 0.000541290 6 1 -0.000018881 0.000043002 -0.000003686 7 6 0.000127682 0.000063325 -0.000207275 8 1 -0.000325606 0.000017039 -0.000004349 9 6 -0.000011007 0.000057167 0.000252782 10 1 -0.000086905 -0.000036200 0.000033974 11 1 -0.000020999 0.000009589 -0.000136161 12 6 0.000048177 0.000208611 0.000095641 13 1 0.000064507 -0.000044145 -0.000019212 14 1 -0.000051482 0.000036338 -0.000060908 15 1 0.000000928 0.000054513 -0.000086660 16 8 0.000505312 0.000323327 0.000181066 17 8 0.000277009 -0.000165185 -0.001412533 18 1 -0.000239146 -0.000018791 -0.000645854 19 8 0.001648007 -0.000768570 0.001099141 20 8 -0.001743226 0.000663684 0.000099652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743226 RMS 0.000443468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002139644 RMS 0.000297220 Search for a saddle point. Step number 2 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08822 -0.00084 0.00162 0.00193 0.00278 Eigenvalues --- 0.00516 0.00793 0.01237 0.02715 0.02966 Eigenvalues --- 0.03201 0.03598 0.03780 0.04315 0.04469 Eigenvalues --- 0.04472 0.04556 0.04954 0.06093 0.07068 Eigenvalues --- 0.07278 0.10073 0.10910 0.11722 0.12017 Eigenvalues --- 0.12146 0.12455 0.14690 0.15117 0.15392 Eigenvalues --- 0.16223 0.17201 0.17433 0.20218 0.20984 Eigenvalues --- 0.23477 0.25656 0.26636 0.27120 0.28549 Eigenvalues --- 0.29608 0.30221 0.31319 0.32199 0.32804 Eigenvalues --- 0.33030 0.33171 0.33214 0.33361 0.33915 Eigenvalues --- 0.33961 0.34123 0.46373 0.48729 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.73876 0.59781 0.14033 -0.11243 0.07836 D27 D25 A33 D26 D34 1 -0.06851 -0.06460 0.06281 -0.06140 0.06055 RFO step: Lambda0=2.495273364D-07 Lambda=-1.30075219D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03768649 RMS(Int)= 0.06707179 Iteration 2 RMS(Cart)= 0.03169831 RMS(Int)= 0.04763025 Iteration 3 RMS(Cart)= 0.03268242 RMS(Int)= 0.02803429 Iteration 4 RMS(Cart)= 0.03304615 RMS(Int)= 0.00881945 Iteration 5 RMS(Cart)= 0.01418033 RMS(Int)= 0.00061872 Iteration 6 RMS(Cart)= 0.00058746 RMS(Int)= 0.00002655 Iteration 7 RMS(Cart)= 0.00000087 RMS(Int)= 0.00002655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05721 -0.00016 0.00000 -0.00144 -0.00144 2.05576 R2 2.05873 0.00000 0.00000 -0.00018 -0.00018 2.05856 R3 2.05742 0.00003 0.00000 -0.00018 -0.00018 2.05724 R4 2.85329 0.00024 0.00000 0.00045 0.00045 2.85374 R5 2.06908 -0.00004 0.00000 -0.00096 -0.00096 2.06812 R6 2.92045 0.00024 0.00000 -0.00105 -0.00106 2.91939 R7 2.67565 0.00076 0.00000 0.00583 0.00582 2.68147 R8 2.47380 0.00058 0.00000 0.03211 0.03208 2.50589 R9 2.84940 0.00030 0.00000 -0.00145 -0.00145 2.84795 R10 2.60343 0.00042 0.00000 0.01319 0.01319 2.61663 R11 2.41382 0.00065 0.00000 -0.01868 -0.01869 2.39513 R12 2.07088 0.00003 0.00000 0.00019 0.00019 2.07107 R13 2.05511 0.00006 0.00000 0.00078 0.00078 2.05590 R14 2.88129 0.00024 0.00000 0.00095 0.00095 2.88224 R15 2.05870 0.00002 0.00000 0.00033 0.00033 2.05903 R16 2.05780 0.00002 0.00000 -0.00029 -0.00029 2.05751 R17 2.05588 -0.00003 0.00000 -0.00058 -0.00058 2.05529 R18 2.63348 0.00080 0.00000 0.01085 0.01090 2.64439 R19 1.81818 0.00051 0.00000 0.00463 0.00463 1.82282 R20 2.68610 0.00214 0.00000 0.00890 0.00890 2.69500 A1 1.90014 -0.00009 0.00000 -0.00292 -0.00292 1.89722 A2 1.89509 -0.00008 0.00000 0.00149 0.00147 1.89656 A3 1.94589 0.00023 0.00000 0.00503 0.00503 1.95092 A4 1.89062 0.00001 0.00000 0.00043 0.00043 1.89106 A5 1.91277 -0.00007 0.00000 -0.00600 -0.00599 1.90678 A6 1.91836 0.00001 0.00000 0.00188 0.00187 1.92023 A7 1.93651 -0.00016 0.00000 -0.00454 -0.00455 1.93196 A8 2.04257 0.00016 0.00000 0.00102 0.00100 2.04358 A9 1.90735 0.00012 0.00000 0.00913 0.00918 1.91654 A10 1.85734 -0.00003 0.00000 -0.00271 -0.00269 1.85465 A11 1.91254 0.00002 0.00000 -0.00087 -0.00089 1.91166 A12 1.80056 -0.00011 0.00000 -0.00212 -0.00218 1.79838 A13 1.53452 0.00005 0.00000 -0.00864 -0.00864 1.52588 A14 2.09920 0.00027 0.00000 0.00803 0.00804 2.10724 A15 1.85371 -0.00016 0.00000 -0.00313 -0.00311 1.85060 A16 1.93026 -0.00006 0.00000 -0.00454 -0.00452 1.92574 A17 1.95056 0.00009 0.00000 0.01365 0.01367 1.96423 A18 2.03496 -0.00012 0.00000 -0.00452 -0.00453 2.03043 A19 2.32045 0.00028 0.00000 0.00419 0.00409 2.32454 A20 1.87961 -0.00006 0.00000 -0.00321 -0.00327 1.87634 A21 1.88917 -0.00015 0.00000 -0.01171 -0.01171 1.87746 A22 1.99187 0.00027 0.00000 0.00923 0.00922 2.00109 A23 1.85747 0.00005 0.00000 0.00132 0.00129 1.85876 A24 1.92622 -0.00001 0.00000 0.00452 0.00451 1.93074 A25 1.91425 -0.00011 0.00000 -0.00093 -0.00090 1.91336 A26 1.93368 -0.00002 0.00000 0.00004 0.00004 1.93372 A27 1.91570 0.00000 0.00000 -0.00087 -0.00087 1.91483 A28 1.96016 0.00013 0.00000 0.00368 0.00368 1.96384 A29 1.89028 -0.00001 0.00000 -0.00020 -0.00020 1.89008 A30 1.87090 -0.00009 0.00000 -0.00383 -0.00383 1.86708 A31 1.89104 -0.00001 0.00000 0.00105 0.00105 1.89209 A32 1.81839 0.00027 0.00000 -0.00167 -0.00175 1.81664 A33 1.63315 -0.00044 0.00000 -0.00254 -0.00255 1.63061 A34 1.94068 0.00016 0.00000 0.02157 0.02157 1.96225 A35 1.74440 0.00045 0.00000 0.02815 0.02815 1.77255 D1 3.13107 0.00003 0.00000 -0.01133 -0.01133 3.11973 D2 -1.01663 -0.00003 0.00000 -0.01808 -0.01807 -1.03470 D3 1.02023 0.00002 0.00000 -0.01335 -0.01334 1.00689 D4 -1.04718 0.00000 0.00000 -0.01575 -0.01576 -1.06294 D5 1.08830 -0.00005 0.00000 -0.02250 -0.02249 1.06581 D6 3.12517 0.00000 0.00000 -0.01776 -0.01776 3.10741 D7 1.02873 -0.00002 0.00000 -0.01774 -0.01775 1.01098 D8 -3.11897 -0.00008 0.00000 -0.02449 -0.02449 3.13973 D9 -1.08211 -0.00003 0.00000 -0.01975 -0.01976 -1.10186 D10 2.61436 0.00013 0.00000 0.02665 0.02660 2.64096 D11 0.64683 0.00012 0.00000 0.03568 0.03568 0.68252 D12 -1.71281 0.00022 0.00000 0.03808 0.03808 -1.67474 D13 -1.49289 0.00001 0.00000 0.01911 0.01906 -1.47384 D14 2.82276 0.00000 0.00000 0.02814 0.02814 2.85091 D15 0.46312 0.00010 0.00000 0.03053 0.03054 0.49365 D16 0.51988 -0.00003 0.00000 0.01614 0.01606 0.53594 D17 -1.44765 -0.00004 0.00000 0.02517 0.02514 -1.42251 D18 2.47589 0.00006 0.00000 0.02757 0.02754 2.50342 D19 -2.95635 -0.00023 0.00000 -0.01979 -0.01982 -2.97617 D20 1.20148 -0.00012 0.00000 -0.01943 -0.01948 1.18200 D21 -0.77135 -0.00004 0.00000 -0.01497 -0.01501 -0.78635 D22 -0.15279 -0.00012 0.00000 -0.02098 -0.02105 -0.17385 D23 1.97106 0.00018 0.00000 -0.01675 -0.01675 1.95431 D24 -2.01393 0.00003 0.00000 -0.01520 -0.01519 -2.02912 D25 -1.07014 0.00001 0.00000 -0.06121 -0.06121 -1.13135 D26 -3.07179 0.00005 0.00000 -0.05523 -0.05527 -3.12706 D27 1.07478 0.00013 0.00000 -0.05159 -0.05161 1.02317 D28 -2.81635 -0.00013 0.00000 -0.05126 -0.05122 -2.86757 D29 1.46518 -0.00009 0.00000 -0.04528 -0.04528 1.41990 D30 -0.67143 -0.00002 0.00000 -0.04165 -0.04162 -0.71305 D31 1.21319 -0.00009 0.00000 -0.06244 -0.06242 1.15076 D32 -0.78847 -0.00005 0.00000 -0.05646 -0.05648 -0.84495 D33 -2.92508 0.00002 0.00000 -0.05282 -0.05282 -2.97790 D34 -3.13580 0.00002 0.00000 0.03453 0.03456 -3.10124 D35 -1.48956 0.00003 0.00000 0.02789 0.02786 -1.46171 D36 0.75432 -0.00008 0.00000 0.03032 0.03031 0.78463 D37 -0.29127 0.00016 0.00000 0.01409 0.01410 -0.27717 D38 1.03143 -0.00009 0.00000 -0.04588 -0.04589 0.98554 D39 3.11821 -0.00012 0.00000 -0.04667 -0.04668 3.07153 D40 -1.06019 -0.00005 0.00000 -0.04351 -0.04352 -1.10371 D41 -3.13240 0.00001 0.00000 -0.04013 -0.04011 3.11067 D42 -1.04562 -0.00002 0.00000 -0.04091 -0.04090 -1.08653 D43 1.05916 0.00005 0.00000 -0.03776 -0.03774 1.02142 D44 -1.09140 0.00000 0.00000 -0.03641 -0.03641 -1.12781 D45 0.99538 -0.00003 0.00000 -0.03719 -0.03720 0.95818 D46 3.10017 0.00004 0.00000 -0.03404 -0.03404 3.06613 D47 0.61073 -0.00012 0.00000 0.00262 0.00256 0.61330 D48 2.20211 -0.00069 0.00000 -0.87888 -0.87888 1.32322 Item Value Threshold Converged? Maximum Force 0.002140 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.885565 0.001800 NO RMS Displacement 0.124822 0.001200 NO Predicted change in Energy=-1.064269D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508333 -0.626930 1.656864 2 1 0 1.720369 0.426960 1.823597 3 1 0 0.833441 -0.975261 2.437793 4 1 0 2.439250 -1.186044 1.733914 5 6 0 0.873011 -0.864004 0.307542 6 1 0 0.687811 -1.930967 0.149399 7 6 0 -0.465164 -0.145942 0.024133 8 1 0 -0.130712 -0.157194 -1.259005 9 6 0 -0.695119 1.267733 0.493074 10 1 0 -0.686180 1.257127 1.588948 11 1 0 -1.701811 1.552957 0.195050 12 6 0 0.305722 2.286447 -0.042481 13 1 0 0.321609 2.277238 -1.131917 14 1 0 0.024676 3.285476 0.286777 15 1 0 1.321509 2.087779 0.291602 16 8 0 1.723042 -0.373115 -0.717135 17 8 0 0.939178 -0.446182 -1.874025 18 1 0 -2.803767 -0.610028 -0.906844 19 8 0 -1.460726 -1.061287 0.321253 20 8 0 -2.765739 -0.551365 0.055211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087862 0.000000 3 H 1.089341 1.769210 0.000000 4 H 1.088646 1.768223 1.765927 0.000000 5 C 1.510136 2.164030 2.133521 2.142744 0.000000 6 H 2.155509 3.070657 2.484216 2.476517 1.094403 7 C 2.606118 2.888397 2.863546 3.527149 1.544877 8 H 3.377783 3.642824 3.907063 4.076861 1.990254 9 C 3.130393 2.883015 3.339079 4.169529 2.652877 10 H 2.893125 2.556505 2.830785 3.969687 2.927845 11 H 4.146545 3.953650 4.224841 5.197943 3.533279 12 C 3.580757 2.990178 4.131463 4.445865 3.220198 13 H 4.197596 3.757010 4.856290 4.969076 3.499070 14 H 4.402874 3.661735 4.840956 5.283830 4.235362 15 H 3.044419 2.294431 3.771811 3.748002 2.985704 16 O 2.397164 2.663728 3.332797 2.679822 1.418974 17 O 3.581032 3.878794 4.345444 3.976787 2.222204 18 H 5.016682 5.385022 4.954722 5.898697 3.880455 19 O 3.284484 3.819854 3.122554 4.149818 2.342101 20 O 4.564942 4.920313 4.337105 5.505703 3.660862 6 7 8 9 10 6 H 0.000000 7 C 2.128699 0.000000 8 H 2.408288 1.326057 0.000000 9 C 3.501755 1.507070 2.327822 0.000000 10 H 3.758204 2.113314 3.227954 1.095962 0.000000 11 H 4.224938 2.108261 2.739935 1.087933 1.749849 12 C 4.239033 2.552492 2.764378 1.525215 2.169085 13 H 4.414167 2.797725 2.479356 2.166433 3.075610 14 H 5.260219 3.476140 3.776978 2.152196 2.512999 15 H 4.070886 2.872846 3.090830 2.186288 2.530594 16 O 2.061428 2.321493 1.943360 3.162988 3.712150 17 O 2.522305 2.380194 1.267449 3.348371 4.187509 18 H 3.879645 2.559524 2.733917 3.151532 3.768212 19 O 2.324239 1.384659 2.254670 2.457643 2.753546 20 O 3.720105 2.336232 2.970842 2.790754 3.153975 11 12 13 14 15 11 H 0.000000 12 C 2.150492 0.000000 13 H 2.525798 1.089591 0.000000 14 H 2.447609 1.088786 1.765618 0.000000 15 H 3.071778 1.087614 1.749886 1.765299 0.000000 16 O 4.033788 3.088240 3.026621 4.156631 2.689754 17 O 3.905438 3.350087 2.889487 4.408021 3.355156 18 H 2.665892 4.336544 4.260861 4.959816 5.072705 19 O 2.628368 3.802626 4.053908 4.593686 4.202181 20 O 2.362133 4.182893 4.352240 4.749883 4.870991 16 17 18 19 20 16 O 0.000000 17 O 1.399349 0.000000 18 H 4.536972 3.869357 0.000000 19 O 3.418802 3.310157 1.874997 0.000000 20 O 4.558228 4.178448 0.964592 1.426133 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.426784 -0.704850 -1.675686 2 1 0 -1.676911 0.334493 -1.877294 3 1 0 -0.704091 -1.040612 -2.418413 4 1 0 -2.328324 -1.306384 -1.778312 5 6 0 -0.841044 -0.882562 -0.295166 6 1 0 -0.616761 -1.936350 -0.102953 7 6 0 0.451113 -0.099468 0.026919 8 1 0 0.061987 -0.096236 1.294594 9 6 0 0.639667 1.311939 -0.466679 10 1 0 0.678857 1.275901 -1.561347 11 1 0 1.619119 1.648343 -0.133353 12 6 0 -0.426785 2.297158 0.000549 13 1 0 -0.489614 2.312156 1.088224 14 1 0 -0.175314 3.299900 -0.341106 15 1 0 -1.417504 2.045974 -0.371320 16 8 0 -1.755330 -0.406629 0.680055 17 8 0 -1.020081 -0.418338 1.870621 18 1 0 2.764960 -0.437799 1.067498 19 8 0 1.497444 -0.976231 -0.204944 20 8 0 2.766291 -0.402889 0.103538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8420990 1.2338783 1.1382061 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 514.9417831052 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 514.9288287192 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.59D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 0.016618 0.002258 0.000551 Ang= 1.92 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.809450800 A.U. after 18 cycles NFock= 18 Conv=0.78D-08 -V/T= 2.0058 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000390912 0.000350947 -0.000231816 2 1 0.000087857 0.000434846 -0.000148957 3 1 0.000058544 -0.000180102 0.000111152 4 1 -0.000013966 0.000015884 -0.000111360 5 6 0.000236389 0.000108661 -0.001719927 6 1 -0.000008916 -0.000048409 -0.000167924 7 6 -0.002321295 -0.002046309 0.004223782 8 1 0.001363015 -0.000907124 -0.001099507 9 6 0.000231438 0.000311940 -0.000847676 10 1 -0.000179575 0.000105754 -0.000165498 11 1 -0.000119828 0.000767075 0.001046572 12 6 -0.000189888 -0.000360731 -0.000525674 13 1 -0.000074745 0.000151126 -0.000061982 14 1 0.000070696 0.000024971 0.000115892 15 1 -0.000039749 -0.000084777 0.000310516 16 8 -0.001155213 -0.000612290 -0.000693616 17 8 -0.000415948 0.000699158 0.003163982 18 1 -0.001585400 -0.001991699 -0.000713073 19 8 -0.000445423 0.001785520 -0.003423319 20 8 0.004892918 0.001475560 0.000938432 ------------------------------------------------------------------- Cartesian Forces: Max 0.004892918 RMS 0.001292062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004256198 RMS 0.000783960 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.08807 0.00156 0.00191 0.00276 0.00499 Eigenvalues --- 0.00520 0.00830 0.01237 0.02717 0.02967 Eigenvalues --- 0.03202 0.03600 0.03784 0.04316 0.04469 Eigenvalues --- 0.04472 0.04556 0.04954 0.06098 0.07068 Eigenvalues --- 0.07280 0.10081 0.10910 0.11727 0.12017 Eigenvalues --- 0.12146 0.12456 0.14690 0.15117 0.15394 Eigenvalues --- 0.16226 0.17212 0.17500 0.20219 0.20996 Eigenvalues --- 0.23477 0.25670 0.26675 0.27141 0.28575 Eigenvalues --- 0.29610 0.30242 0.31325 0.32201 0.32808 Eigenvalues --- 0.33030 0.33171 0.33214 0.33362 0.33918 Eigenvalues --- 0.33964 0.34130 0.46460 0.48730 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.73938 0.59827 0.14123 -0.11163 0.07830 D27 D25 D26 A33 D34 1 -0.06904 -0.06528 -0.06216 0.06214 0.06023 RFO step: Lambda0=2.323941834D-05 Lambda=-2.38577152D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02935894 RMS(Int)= 0.03225609 Iteration 2 RMS(Cart)= 0.03277382 RMS(Int)= 0.01294830 Iteration 3 RMS(Cart)= 0.02087854 RMS(Int)= 0.00137272 Iteration 4 RMS(Cart)= 0.00130198 RMS(Int)= 0.00000488 Iteration 5 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000448 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05576 0.00041 0.00000 0.00103 0.00103 2.05679 R2 2.05856 0.00010 0.00000 0.00020 0.00020 2.05876 R3 2.05724 -0.00003 0.00000 0.00015 0.00015 2.05739 R4 2.85374 -0.00036 0.00000 -0.00026 -0.00026 2.85349 R5 2.06812 0.00007 0.00000 0.00055 0.00055 2.06867 R6 2.91939 -0.00077 0.00000 0.00047 0.00048 2.91987 R7 2.68147 -0.00131 0.00000 -0.00397 -0.00397 2.67750 R8 2.50589 -0.00011 0.00000 -0.02066 -0.02067 2.48522 R9 2.84795 0.00087 0.00000 0.00303 0.00303 2.85099 R10 2.61663 -0.00358 0.00000 -0.01209 -0.01209 2.60454 R11 2.39513 -0.00165 0.00000 0.01623 0.01622 2.41136 R12 2.07107 -0.00017 0.00000 -0.00010 -0.00010 2.07097 R13 2.05590 0.00002 0.00000 -0.00013 -0.00013 2.05576 R14 2.88224 -0.00028 0.00000 -0.00068 -0.00068 2.88156 R15 2.05903 0.00006 0.00000 -0.00013 -0.00013 2.05890 R16 2.05751 0.00004 0.00000 0.00030 0.00030 2.05781 R17 2.05529 0.00008 0.00000 0.00031 0.00031 2.05560 R18 2.64439 -0.00192 0.00000 -0.00865 -0.00865 2.63574 R19 1.82282 0.00089 0.00000 -0.00131 -0.00131 1.82150 R20 2.69500 -0.00325 0.00000 -0.00482 -0.00482 2.69018 A1 1.89722 0.00014 0.00000 0.00175 0.00176 1.89898 A2 1.89656 0.00013 0.00000 -0.00083 -0.00083 1.89573 A3 1.95092 -0.00027 0.00000 -0.00296 -0.00296 1.94795 A4 1.89106 -0.00002 0.00000 -0.00048 -0.00048 1.89058 A5 1.90678 0.00020 0.00000 0.00360 0.00360 1.91038 A6 1.92023 -0.00016 0.00000 -0.00101 -0.00102 1.91921 A7 1.93196 0.00045 0.00000 0.00360 0.00360 1.93556 A8 2.04358 -0.00056 0.00000 -0.00096 -0.00097 2.04261 A9 1.91654 -0.00022 0.00000 -0.00488 -0.00488 1.91166 A10 1.85465 0.00009 0.00000 0.00135 0.00135 1.85600 A11 1.91166 -0.00013 0.00000 0.00007 0.00008 1.91173 A12 1.79838 0.00038 0.00000 0.00076 0.00076 1.79914 A13 1.52588 -0.00046 0.00000 0.00391 0.00392 1.52980 A14 2.10724 -0.00031 0.00000 -0.00542 -0.00543 2.10182 A15 1.85060 0.00019 0.00000 0.00394 0.00395 1.85455 A16 1.92574 0.00024 0.00000 0.00149 0.00149 1.92723 A17 1.96423 -0.00038 0.00000 -0.00794 -0.00795 1.95629 A18 2.03043 0.00044 0.00000 0.00306 0.00306 2.03349 A19 2.32454 -0.00045 0.00000 -0.00362 -0.00362 2.32092 A20 1.87634 0.00004 0.00000 0.00099 0.00098 1.87732 A21 1.87746 0.00104 0.00000 0.00923 0.00923 1.88669 A22 2.00109 -0.00075 0.00000 -0.00411 -0.00411 1.99698 A23 1.85876 -0.00045 0.00000 -0.00374 -0.00375 1.85501 A24 1.93074 0.00030 0.00000 -0.00185 -0.00186 1.92888 A25 1.91336 -0.00015 0.00000 -0.00027 -0.00027 1.91309 A26 1.93372 0.00020 0.00000 0.00068 0.00068 1.93440 A27 1.91483 0.00001 0.00000 0.00012 0.00012 1.91494 A28 1.96384 -0.00037 0.00000 -0.00231 -0.00231 1.96153 A29 1.89008 -0.00005 0.00000 0.00016 0.00016 1.89023 A30 1.86708 0.00019 0.00000 0.00248 0.00248 1.86956 A31 1.89209 0.00003 0.00000 -0.00104 -0.00105 1.89104 A32 1.81664 -0.00045 0.00000 0.00047 0.00046 1.81711 A33 1.63061 0.00083 0.00000 0.00154 0.00153 1.63214 A34 1.96225 -0.00102 0.00000 -0.01558 -0.01558 1.94667 A35 1.77255 0.00129 0.00000 -0.01270 -0.01270 1.75985 D1 3.11973 -0.00008 0.00000 0.00138 0.00137 3.12111 D2 -1.03470 -0.00002 0.00000 0.00550 0.00550 -1.02920 D3 1.00689 -0.00006 0.00000 0.00216 0.00217 1.00906 D4 -1.06294 0.00005 0.00000 0.00408 0.00408 -1.05886 D5 1.06581 0.00011 0.00000 0.00820 0.00820 1.07401 D6 3.10741 0.00007 0.00000 0.00487 0.00487 3.11228 D7 1.01098 0.00004 0.00000 0.00507 0.00507 1.01605 D8 3.13973 0.00011 0.00000 0.00919 0.00919 -3.13427 D9 -1.10186 0.00006 0.00000 0.00586 0.00586 -1.09600 D10 2.64096 -0.00016 0.00000 -0.00842 -0.00843 2.63254 D11 0.68252 -0.00010 0.00000 -0.01156 -0.01156 0.67096 D12 -1.67474 -0.00067 0.00000 -0.01528 -0.01527 -1.69001 D13 -1.47384 0.00011 0.00000 -0.00322 -0.00323 -1.47706 D14 2.85091 0.00017 0.00000 -0.00636 -0.00636 2.84454 D15 0.49365 -0.00040 0.00000 -0.01008 -0.01007 0.48358 D16 0.53594 0.00016 0.00000 -0.00228 -0.00229 0.53365 D17 -1.42251 0.00022 0.00000 -0.00542 -0.00542 -1.42793 D18 2.50342 -0.00035 0.00000 -0.00914 -0.00913 2.49429 D19 -2.97617 0.00040 0.00000 0.00710 0.00710 -2.96907 D20 1.18200 0.00007 0.00000 0.00571 0.00571 1.18771 D21 -0.78635 -0.00016 0.00000 0.00378 0.00378 -0.78257 D22 -0.17385 -0.00002 0.00000 0.00182 0.00181 -0.17204 D23 1.95431 -0.00050 0.00000 -0.00218 -0.00218 1.95213 D24 -2.02912 -0.00001 0.00000 -0.00350 -0.00349 -2.03261 D25 -1.13135 -0.00019 0.00000 0.02445 0.02445 -1.10690 D26 -3.12706 -0.00020 0.00000 0.02377 0.02377 -3.10329 D27 1.02317 -0.00028 0.00000 0.02000 0.02000 1.04318 D28 -2.86757 0.00037 0.00000 0.02112 0.02112 -2.84645 D29 1.41990 0.00036 0.00000 0.02045 0.02044 1.44034 D30 -0.71305 0.00028 0.00000 0.01668 0.01668 -0.69637 D31 1.15076 0.00029 0.00000 0.02832 0.02833 1.17909 D32 -0.84495 0.00028 0.00000 0.02765 0.02765 -0.81730 D33 -2.97790 0.00020 0.00000 0.02388 0.02388 -2.95402 D34 -3.10124 0.00057 0.00000 -0.00414 -0.00413 -3.10538 D35 -1.46171 0.00001 0.00000 -0.00054 -0.00054 -1.46225 D36 0.78463 0.00041 0.00000 -0.00321 -0.00322 0.78141 D37 -0.27717 -0.00011 0.00000 0.00006 0.00007 -0.27711 D38 0.98554 0.00037 0.00000 0.01104 0.01104 0.99657 D39 3.07153 0.00044 0.00000 0.01174 0.01173 3.08326 D40 -1.10371 0.00024 0.00000 0.00896 0.00896 -1.09475 D41 3.11067 0.00011 0.00000 0.00793 0.00793 3.11860 D42 -1.08653 0.00018 0.00000 0.00863 0.00863 -1.07790 D43 1.02142 -0.00002 0.00000 0.00585 0.00585 1.02727 D44 -1.12781 -0.00035 0.00000 0.00209 0.00209 -1.12572 D45 0.95818 -0.00028 0.00000 0.00279 0.00279 0.96097 D46 3.06613 -0.00048 0.00000 0.00001 0.00001 3.06614 D47 0.61330 0.00017 0.00000 -0.00218 -0.00219 0.61111 D48 1.32322 0.00426 0.00000 0.52155 0.52155 1.84478 Item Value Threshold Converged? Maximum Force 0.004256 0.000450 NO RMS Force 0.000784 0.000300 NO Maximum Displacement 0.613410 0.001800 NO RMS Displacement 0.076591 0.001200 NO Predicted change in Energy=-1.515253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492268 -0.630326 1.657734 2 1 0 1.708510 0.422652 1.828330 3 1 0 0.811836 -0.979278 2.433713 4 1 0 2.420675 -1.193277 1.738165 5 6 0 0.867626 -0.857184 0.301836 6 1 0 0.674174 -1.921521 0.134147 7 6 0 -0.459626 -0.122569 0.008291 8 1 0 -0.115839 -0.122040 -1.261101 9 6 0 -0.675729 1.288739 0.495747 10 1 0 -0.655766 1.266918 1.591256 11 1 0 -1.681753 1.592940 0.214992 12 6 0 0.332511 2.301025 -0.037086 13 1 0 0.333440 2.310317 -1.126569 14 1 0 0.071721 3.298576 0.313175 15 1 0 1.348832 2.080845 0.282087 16 8 0 1.734513 -0.368568 -0.706771 17 8 0 0.965833 -0.418807 -1.869525 18 1 0 -2.968331 -0.934630 -0.827524 19 8 0 -1.466940 -1.025550 0.272021 20 8 0 -2.749227 -0.474861 -0.009169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088405 0.000000 3 H 1.089448 1.770852 0.000000 4 H 1.088725 1.768202 1.765771 0.000000 5 C 1.510000 2.162232 2.136098 2.141952 0.000000 6 H 2.158189 3.071686 2.488931 2.480621 1.094694 7 C 2.605450 2.882815 2.869362 3.526331 1.545130 8 H 3.371048 3.628984 3.904752 4.071492 1.987565 9 C 3.119813 2.865393 3.333536 4.158332 2.650383 10 H 2.866706 2.521664 2.812292 3.941907 2.914642 11 H 4.135073 3.932724 4.213907 5.187772 3.536946 12 C 3.579144 2.983527 4.134608 4.440956 3.221102 13 H 4.212197 3.766367 4.870924 4.983816 3.515502 14 H 4.388856 3.639465 4.831612 5.265446 4.231304 15 H 3.043588 2.295613 3.779181 3.740172 2.977241 16 O 2.391252 2.655833 3.329706 2.669958 1.416872 17 O 3.572595 3.864422 4.342315 3.966333 2.217348 18 H 5.115277 5.546947 4.992728 5.974199 3.999503 19 O 3.291400 3.821369 3.141317 4.158276 2.340819 20 O 4.559936 4.904421 4.347790 5.504288 3.650277 6 7 8 9 10 6 H 0.000000 7 C 2.130157 0.000000 8 H 2.410180 1.315122 0.000000 9 C 3.501251 1.508676 2.321699 0.000000 10 H 3.749406 2.115402 3.218178 1.095908 0.000000 11 H 4.231827 2.116434 2.751744 1.087863 1.747296 12 C 4.239805 2.550166 2.751449 1.524855 2.167387 13 H 4.428764 2.799249 2.477158 2.166553 3.074700 14 H 5.257795 3.475560 3.770164 2.152083 2.508059 15 H 4.061524 2.863654 3.062579 2.184474 2.528797 16 O 2.059884 2.320791 1.947270 3.162591 3.697185 17 O 2.521491 2.376106 1.276035 3.347380 4.177111 18 H 3.894433 2.766159 2.997500 3.456941 4.005655 19 O 2.325111 1.378263 2.234338 2.456013 2.766548 20 O 3.719279 2.316611 2.937099 2.768505 3.158755 11 12 13 14 15 11 H 0.000000 12 C 2.149927 0.000000 13 H 2.524959 1.089522 0.000000 14 H 2.448163 1.088946 1.765790 0.000000 15 H 3.070341 1.087777 1.751567 1.764893 0.000000 16 O 4.045743 3.088821 3.052156 4.153687 2.669497 17 O 3.924545 3.340122 2.898279 4.402562 3.320298 18 H 3.021711 4.689330 4.639052 5.335087 5.381656 19 O 2.627906 3.794690 4.040474 4.589905 4.192655 20 O 2.337852 4.147702 4.302166 4.722338 4.838444 16 17 18 19 20 16 O 0.000000 17 O 1.394772 0.000000 18 H 4.738327 4.102376 0.000000 19 O 3.411592 3.297384 1.863181 0.000000 20 O 4.538928 4.155206 0.963898 1.423582 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.432984 -0.674946 -1.680861 2 1 0 -1.687300 0.369169 -1.853409 3 1 0 -0.718489 -0.992348 -2.439577 4 1 0 -2.335230 -1.274749 -1.788159 5 6 0 -0.835947 -0.882591 -0.309536 6 1 0 -0.603853 -1.938967 -0.140545 7 6 0 0.452007 -0.096069 0.022101 8 1 0 0.074807 -0.115436 1.281820 9 6 0 0.623371 1.325114 -0.454321 10 1 0 0.633489 1.307623 -1.550043 11 1 0 1.608343 1.668598 -0.145621 12 6 0 -0.439078 2.293122 0.054936 13 1 0 -0.469393 2.297274 1.144029 14 1 0 -0.209887 3.302067 -0.284629 15 1 0 -1.436733 2.033351 -0.292142 16 8 0 -1.748556 -0.434300 0.677229 17 8 0 -1.009700 -0.458721 1.859974 18 1 0 2.968552 -0.809493 0.921914 19 8 0 1.501916 -0.956159 -0.217784 20 8 0 2.752776 -0.355178 0.099638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8475325 1.2374190 1.1400029 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.3994481668 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.3866466521 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.72D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.010960 -0.002953 -0.002694 Ang= -1.34 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810747693 A.U. after 17 cycles NFock= 17 Conv=0.88D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010580 0.000024281 0.000002865 2 1 -0.000025971 -0.000014221 -0.000007068 3 1 0.000009633 -0.000022322 -0.000003829 4 1 0.000023280 0.000020728 0.000001653 5 6 -0.000085000 -0.000030518 0.000134487 6 1 0.000032641 -0.000030876 0.000050035 7 6 0.000680975 0.001066443 -0.000147312 8 1 0.000002272 0.000132733 0.000270698 9 6 -0.000076557 -0.000081588 -0.000070225 10 1 0.000157822 0.000038401 0.000041848 11 1 0.000029645 -0.000267721 -0.000029845 12 6 0.000007931 -0.000030124 -0.000022108 13 1 -0.000041475 0.000031187 0.000004187 14 1 0.000028299 -0.000003086 0.000023708 15 1 0.000030301 0.000078742 0.000016181 16 8 0.000083114 -0.000122073 -0.000037527 17 8 0.000012784 -0.000039967 -0.000060149 18 1 0.000079063 -0.000243505 0.000423075 19 8 -0.001441991 -0.000484399 -0.000518954 20 8 0.000482654 -0.000022116 -0.000071719 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441991 RMS 0.000287940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102980 RMS 0.000168413 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08826 0.00168 0.00195 0.00278 0.00512 Eigenvalues --- 0.00580 0.00861 0.01238 0.02718 0.02967 Eigenvalues --- 0.03204 0.03600 0.03784 0.04316 0.04469 Eigenvalues --- 0.04473 0.04556 0.04955 0.06098 0.07068 Eigenvalues --- 0.07281 0.10096 0.10910 0.11730 0.12018 Eigenvalues --- 0.12146 0.12457 0.14692 0.15118 0.15396 Eigenvalues --- 0.16230 0.17217 0.17513 0.20221 0.21011 Eigenvalues --- 0.23478 0.25675 0.26698 0.27155 0.28582 Eigenvalues --- 0.29622 0.30259 0.31338 0.32232 0.32811 Eigenvalues --- 0.33033 0.33171 0.33215 0.33363 0.33919 Eigenvalues --- 0.33967 0.34133 0.46499 0.48729 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73905 -0.59835 -0.14144 0.11214 -0.07814 D27 D25 A33 D26 D34 1 0.06934 0.06566 -0.06288 0.06245 -0.06082 RFO step: Lambda0=4.822821537D-07 Lambda=-9.54942376D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01661326 RMS(Int)= 0.00070128 Iteration 2 RMS(Cart)= 0.00064866 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05679 -0.00002 0.00000 -0.00002 -0.00002 2.05677 R2 2.05876 0.00000 0.00000 -0.00002 -0.00002 2.05874 R3 2.05739 0.00001 0.00000 0.00006 0.00006 2.05745 R4 2.85349 -0.00001 0.00000 -0.00002 -0.00002 2.85347 R5 2.06867 0.00002 0.00000 0.00008 0.00008 2.06876 R6 2.91987 0.00010 0.00000 0.00022 0.00022 2.92009 R7 2.67750 0.00003 0.00000 0.00049 0.00049 2.67799 R8 2.48522 -0.00019 0.00000 -0.00194 -0.00194 2.48328 R9 2.85099 -0.00025 0.00000 -0.00194 -0.00194 2.84904 R10 2.60454 0.00110 0.00000 0.00423 0.00423 2.60877 R11 2.41136 0.00009 0.00000 -0.00189 -0.00189 2.40947 R12 2.07097 0.00005 0.00000 0.00008 0.00008 2.07104 R13 2.05576 -0.00010 0.00000 -0.00050 -0.00050 2.05527 R14 2.88156 0.00006 0.00000 0.00027 0.00027 2.88183 R15 2.05890 0.00000 0.00000 -0.00006 -0.00006 2.05884 R16 2.05781 0.00000 0.00000 0.00000 0.00000 2.05781 R17 2.05560 0.00002 0.00000 0.00027 0.00027 2.05587 R18 2.63574 0.00001 0.00000 0.00080 0.00081 2.63654 R19 1.82150 -0.00027 0.00000 -0.00138 -0.00138 1.82013 R20 2.69018 -0.00067 0.00000 -0.00262 -0.00262 2.68756 A1 1.89898 0.00001 0.00000 0.00030 0.00030 1.89927 A2 1.89573 0.00000 0.00000 -0.00029 -0.00029 1.89543 A3 1.94795 -0.00002 0.00000 -0.00027 -0.00027 1.94768 A4 1.89058 0.00000 0.00000 0.00005 0.00005 1.89063 A5 1.91038 0.00000 0.00000 0.00050 0.00050 1.91088 A6 1.91921 0.00001 0.00000 -0.00027 -0.00027 1.91894 A7 1.93556 -0.00002 0.00000 -0.00029 -0.00029 1.93527 A8 2.04261 0.00002 0.00000 0.00034 0.00034 2.04295 A9 1.91166 0.00000 0.00000 -0.00136 -0.00136 1.91030 A10 1.85600 0.00002 0.00000 0.00062 0.00062 1.85662 A11 1.91173 -0.00001 0.00000 0.00000 0.00000 1.91173 A12 1.79914 0.00000 0.00000 0.00079 0.00078 1.79992 A13 1.52980 0.00000 0.00000 0.00126 0.00125 1.53105 A14 2.10182 0.00006 0.00000 0.00099 0.00099 2.10280 A15 1.85455 -0.00007 0.00000 -0.00187 -0.00186 1.85269 A16 1.92723 0.00001 0.00000 0.00230 0.00231 1.92954 A17 1.95629 -0.00001 0.00000 -0.00255 -0.00255 1.95373 A18 2.03349 0.00000 0.00000 -0.00009 -0.00009 2.03340 A19 2.32092 0.00004 0.00000 0.00146 0.00144 2.32236 A20 1.87732 -0.00003 0.00000 0.00120 0.00120 1.87852 A21 1.88669 -0.00026 0.00000 -0.00183 -0.00183 1.88486 A22 1.99698 0.00026 0.00000 -0.00103 -0.00103 1.99595 A23 1.85501 0.00009 0.00000 0.00226 0.00226 1.85727 A24 1.92888 -0.00014 0.00000 -0.00173 -0.00173 1.92715 A25 1.91309 0.00006 0.00000 0.00137 0.00137 1.91445 A26 1.93440 -0.00002 0.00000 -0.00022 -0.00022 1.93418 A27 1.91494 -0.00001 0.00000 0.00020 0.00020 1.91514 A28 1.96153 0.00010 0.00000 -0.00013 -0.00013 1.96140 A29 1.89023 0.00000 0.00000 -0.00022 -0.00022 1.89001 A30 1.86956 0.00000 0.00000 0.00077 0.00077 1.87033 A31 1.89104 -0.00006 0.00000 -0.00040 -0.00040 1.89064 A32 1.81711 -0.00003 0.00000 0.00055 0.00054 1.81765 A33 1.63214 0.00001 0.00000 -0.00025 -0.00026 1.63188 A34 1.94667 0.00045 0.00000 0.00031 0.00031 1.94698 A35 1.75985 -0.00036 0.00000 -0.00570 -0.00570 1.75416 D1 3.12111 0.00000 0.00000 0.00496 0.00496 3.12607 D2 -1.02920 0.00002 0.00000 0.00582 0.00582 -1.02338 D3 1.00906 0.00003 0.00000 0.00605 0.00604 1.01511 D4 -1.05886 0.00000 0.00000 0.00549 0.00549 -1.05337 D5 1.07401 0.00002 0.00000 0.00635 0.00635 1.08037 D6 3.11228 0.00003 0.00000 0.00658 0.00657 3.11885 D7 1.01605 0.00000 0.00000 0.00569 0.00569 1.02174 D8 -3.13427 0.00002 0.00000 0.00655 0.00655 -3.12771 D9 -1.09600 0.00003 0.00000 0.00678 0.00678 -1.08923 D10 2.63254 -0.00001 0.00000 -0.00792 -0.00792 2.62462 D11 0.67096 -0.00003 0.00000 -0.01161 -0.01161 0.65935 D12 -1.69001 -0.00002 0.00000 -0.01035 -0.01036 -1.70036 D13 -1.47706 -0.00001 0.00000 -0.00756 -0.00756 -1.48462 D14 2.84454 -0.00003 0.00000 -0.01124 -0.01124 2.83330 D15 0.48358 -0.00002 0.00000 -0.00999 -0.00999 0.47359 D16 0.53365 -0.00001 0.00000 -0.00698 -0.00697 0.52668 D17 -1.42793 -0.00004 0.00000 -0.01066 -0.01066 -1.43859 D18 2.49429 -0.00003 0.00000 -0.00941 -0.00941 2.48488 D19 -2.96907 0.00003 0.00000 0.00507 0.00507 -2.96400 D20 1.18771 0.00006 0.00000 0.00630 0.00630 1.19400 D21 -0.78257 0.00005 0.00000 0.00522 0.00522 -0.77735 D22 -0.17204 0.00001 0.00000 0.00989 0.00989 -0.16214 D23 1.95213 0.00008 0.00000 0.01190 0.01191 1.96404 D24 -2.03261 0.00008 0.00000 0.01159 0.01160 -2.02102 D25 -1.10690 0.00008 0.00000 0.02194 0.02193 -1.08497 D26 -3.10329 0.00011 0.00000 0.01961 0.01961 -3.08368 D27 1.04318 0.00006 0.00000 0.01991 0.01991 1.06309 D28 -2.84645 0.00004 0.00000 0.01836 0.01837 -2.82808 D29 1.44034 0.00008 0.00000 0.01604 0.01604 1.45639 D30 -0.69637 0.00002 0.00000 0.01634 0.01634 -0.68003 D31 1.17909 0.00004 0.00000 0.01991 0.01991 1.19900 D32 -0.81730 0.00007 0.00000 0.01758 0.01759 -0.79972 D33 -2.95402 0.00002 0.00000 0.01788 0.01788 -2.93614 D34 -3.10538 0.00002 0.00000 -0.01075 -0.01075 -3.11613 D35 -1.46225 -0.00001 0.00000 -0.01095 -0.01096 -1.47321 D36 0.78141 -0.00001 0.00000 -0.01016 -0.01016 0.77125 D37 -0.27711 0.00001 0.00000 -0.00757 -0.00757 -0.28468 D38 0.99657 -0.00002 0.00000 0.01053 0.01053 1.00711 D39 3.08326 -0.00004 0.00000 0.01025 0.01025 3.09351 D40 -1.09475 -0.00007 0.00000 0.00979 0.00979 -1.08496 D41 3.11860 0.00003 0.00000 0.01005 0.01005 3.12865 D42 -1.07790 0.00001 0.00000 0.00976 0.00976 -1.06813 D43 1.02727 -0.00002 0.00000 0.00930 0.00930 1.03658 D44 -1.12572 0.00009 0.00000 0.01261 0.01261 -1.11311 D45 0.96097 0.00007 0.00000 0.01232 0.01232 0.97329 D46 3.06614 0.00004 0.00000 0.01186 0.01186 3.07800 D47 0.61111 -0.00003 0.00000 0.00001 0.00000 0.61110 D48 1.84478 0.00066 0.00000 0.10304 0.10304 1.94781 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.083465 0.001800 NO RMS Displacement 0.016601 0.001200 NO Predicted change in Energy=-4.831506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487404 -0.633438 1.661023 2 1 0 1.704179 0.419250 1.832652 3 1 0 0.804243 -0.982267 2.434643 4 1 0 2.415187 -1.197090 1.744115 5 6 0 0.867562 -0.858900 0.302703 6 1 0 0.668927 -1.922497 0.136091 7 6 0 -0.453666 -0.116480 0.001124 8 1 0 -0.100551 -0.110906 -1.264628 9 6 0 -0.670329 1.290909 0.496422 10 1 0 -0.639829 1.265761 1.591657 11 1 0 -1.679449 1.591384 0.223901 12 6 0 0.331255 2.307858 -0.040480 13 1 0 0.315669 2.328891 -1.129654 14 1 0 0.077104 3.301958 0.324187 15 1 0 1.351951 2.083267 0.261684 16 8 0 1.743768 -0.377487 -0.701674 17 8 0 0.979777 -0.417579 -1.868418 18 1 0 -3.001779 -0.978799 -0.795840 19 8 0 -1.467304 -1.020050 0.249884 20 8 0 -2.745387 -0.460385 -0.025642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088393 0.000000 3 H 1.089440 1.771024 0.000000 4 H 1.088756 1.768029 1.765820 0.000000 5 C 1.509991 2.162023 2.136446 2.141772 0.000000 6 H 2.158007 3.071456 2.487104 2.482213 1.094739 7 C 2.605813 2.880589 2.872967 3.526479 1.545244 8 H 3.369581 3.623708 3.906729 4.069554 1.988281 9 C 3.116925 2.860697 3.331425 4.155393 2.650342 10 H 2.852524 2.503804 2.801713 3.927086 2.906513 11 H 4.128452 3.925674 4.204734 5.181958 3.535161 12 C 3.589292 2.993390 4.144258 4.451092 3.230133 13 H 4.235119 3.788133 4.889446 5.009897 3.538113 14 H 4.389011 3.637698 4.830873 5.265383 4.235330 15 H 3.058919 2.315375 3.797267 3.753507 2.982057 16 O 2.390308 2.656909 3.329407 2.665415 1.417134 17 O 3.572287 3.863025 4.343503 3.964648 2.218360 18 H 5.129153 5.568622 4.992178 5.986864 4.024049 19 O 3.297132 3.825577 3.151908 4.163869 2.341016 20 O 4.559749 4.901597 4.350315 5.505116 3.649661 6 7 8 9 10 6 H 0.000000 7 C 2.130757 0.000000 8 H 2.415776 1.314096 0.000000 9 C 3.499917 1.507650 2.321859 0.000000 10 H 3.741190 2.115430 3.216271 1.095948 0.000000 11 H 4.227285 2.113995 2.757976 1.087601 1.748598 12 C 4.247482 2.548578 2.745072 1.524999 2.166297 13 H 4.449854 2.801852 2.478723 2.166501 3.073883 14 H 5.261232 3.474450 3.768758 2.152357 2.503312 15 H 4.065518 2.857802 3.042004 2.184617 2.530679 16 O 2.060143 2.321801 1.946662 3.169675 3.693395 17 O 2.525759 2.374995 1.275037 3.351753 4.174791 18 H 3.902966 2.805642 3.064330 3.501024 4.039430 19 O 2.321818 1.380501 2.233451 2.456925 2.776689 20 O 3.717724 2.317536 2.941492 2.765040 3.166798 11 12 13 14 15 11 H 0.000000 12 C 2.150852 0.000000 13 H 2.521215 1.089489 0.000000 14 H 2.453894 1.088948 1.765623 0.000000 15 H 3.071281 1.087918 1.752151 1.764752 0.000000 16 O 4.056051 3.105390 3.089841 4.167549 2.671495 17 O 3.935126 3.345138 2.920601 4.411041 3.306067 18 H 3.065007 4.741497 4.696563 5.390626 5.426746 19 O 2.620166 3.793956 4.037020 4.590258 4.192722 20 O 2.325565 4.138734 4.285903 4.716361 4.831242 16 17 18 19 20 16 O 0.000000 17 O 1.395199 0.000000 18 H 4.784418 4.161511 0.000000 19 O 3.410180 3.292169 1.857379 0.000000 20 O 4.540529 4.156260 0.963169 1.422194 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.436274 -0.663715 -1.684072 2 1 0 -1.685115 0.382387 -1.852442 3 1 0 -0.724368 -0.982451 -2.444649 4 1 0 -2.342084 -1.257959 -1.792567 5 6 0 -0.839693 -0.879439 -0.313807 6 1 0 -0.608490 -1.937019 -0.150949 7 6 0 0.448199 -0.094975 0.023429 8 1 0 0.066794 -0.112206 1.280840 9 6 0 0.627530 1.323143 -0.455932 10 1 0 0.622489 1.306279 -1.551739 11 1 0 1.619384 1.655538 -0.158249 12 6 0 -0.420132 2.300739 0.065924 13 1 0 -0.429715 2.313034 1.155302 14 1 0 -0.192103 3.305991 -0.285184 15 1 0 -1.425490 2.044039 -0.261070 16 8 0 -1.754204 -0.436746 0.674100 17 8 0 -1.015656 -0.460670 1.857550 18 1 0 3.005864 -0.876619 0.871374 19 8 0 1.497553 -0.961298 -0.209219 20 8 0 2.749189 -0.360726 0.099580 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8445429 1.2371236 1.1381128 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2073472994 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.1945840867 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.78D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001633 -0.000089 0.002350 Ang= -0.33 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810798949 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005645 0.000005316 -0.000005439 2 1 -0.000001173 0.000040058 -0.000007065 3 1 -0.000003667 0.000000391 0.000005581 4 1 -0.000002702 0.000001807 0.000001036 5 6 0.000038162 0.000005655 -0.000044785 6 1 -0.000019634 0.000010665 -0.000003082 7 6 -0.000342024 -0.000415919 0.000182098 8 1 0.000018907 -0.000042542 -0.000092629 9 6 0.000032768 0.000030542 0.000026879 10 1 -0.000039841 0.000001305 -0.000012674 11 1 -0.000043678 0.000078745 0.000024429 12 6 -0.000005066 -0.000029280 0.000006931 13 1 0.000008086 -0.000006920 -0.000005668 14 1 -0.000002863 0.000001444 0.000005165 15 1 -0.000013024 -0.000030078 -0.000011238 16 8 -0.000023578 0.000031829 0.000024349 17 8 -0.000011808 0.000022407 0.000064161 18 1 -0.000147687 -0.000066924 -0.000053977 19 8 0.000778246 0.000088582 -0.000008113 20 8 -0.000225068 0.000272915 -0.000095960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000778246 RMS 0.000137794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518619 RMS 0.000080963 Search for a saddle point. Step number 5 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08858 0.00167 0.00192 0.00265 0.00449 Eigenvalues --- 0.00514 0.00809 0.01237 0.02717 0.02967 Eigenvalues --- 0.03204 0.03601 0.03781 0.04315 0.04469 Eigenvalues --- 0.04473 0.04556 0.04958 0.06099 0.07069 Eigenvalues --- 0.07278 0.10088 0.10911 0.11725 0.12021 Eigenvalues --- 0.12147 0.12463 0.14692 0.15120 0.15401 Eigenvalues --- 0.16224 0.17219 0.17532 0.20220 0.20992 Eigenvalues --- 0.23477 0.25680 0.26664 0.27162 0.28595 Eigenvalues --- 0.29600 0.30254 0.31331 0.32235 0.32816 Eigenvalues --- 0.33034 0.33171 0.33216 0.33365 0.33919 Eigenvalues --- 0.33971 0.34136 0.46474 0.48722 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73862 -0.59864 -0.14079 0.11215 -0.07804 D27 D25 A33 D26 D34 1 0.06928 0.06561 -0.06259 0.06240 -0.06114 RFO step: Lambda0=7.865548685D-08 Lambda=-8.44779267D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00624895 RMS(Int)= 0.00010110 Iteration 2 RMS(Cart)= 0.00009426 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05677 0.00004 0.00000 0.00008 0.00008 2.05684 R2 2.05874 0.00000 0.00000 0.00001 0.00001 2.05876 R3 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R4 2.85347 -0.00001 0.00000 0.00007 0.00007 2.85354 R5 2.06876 -0.00001 0.00000 0.00002 0.00002 2.06878 R6 2.92009 -0.00004 0.00000 0.00023 0.00023 2.92031 R7 2.67799 -0.00004 0.00000 -0.00028 -0.00028 2.67772 R8 2.48328 0.00005 0.00000 -0.00068 -0.00068 2.48260 R9 2.84904 0.00006 0.00000 0.00054 0.00054 2.84959 R10 2.60877 -0.00052 0.00000 -0.00219 -0.00219 2.60658 R11 2.40947 -0.00004 0.00000 0.00148 0.00148 2.41095 R12 2.07104 -0.00001 0.00000 -0.00002 -0.00002 2.07102 R13 2.05527 0.00005 0.00000 0.00017 0.00017 2.05543 R14 2.88183 -0.00005 0.00000 -0.00014 -0.00014 2.88169 R15 2.05884 0.00000 0.00000 0.00001 0.00001 2.05885 R16 2.05781 0.00000 0.00000 0.00001 0.00001 2.05783 R17 2.05587 -0.00001 0.00000 -0.00009 -0.00009 2.05577 R18 2.63654 -0.00002 0.00000 -0.00014 -0.00014 2.63640 R19 1.82013 0.00011 0.00000 0.00011 0.00011 1.82024 R20 2.68756 0.00045 0.00000 0.00281 0.00281 2.69037 A1 1.89927 0.00001 0.00000 0.00000 0.00000 1.89928 A2 1.89543 0.00001 0.00000 0.00007 0.00007 1.89550 A3 1.94768 -0.00002 0.00000 -0.00021 -0.00021 1.94747 A4 1.89063 0.00000 0.00000 0.00003 0.00003 1.89065 A5 1.91088 0.00001 0.00000 0.00012 0.00012 1.91099 A6 1.91894 0.00000 0.00000 -0.00001 -0.00001 1.91894 A7 1.93527 0.00003 0.00000 0.00023 0.00023 1.93549 A8 2.04295 -0.00002 0.00000 -0.00012 -0.00012 2.04283 A9 1.91030 -0.00002 0.00000 -0.00020 -0.00020 1.91010 A10 1.85662 0.00000 0.00000 -0.00001 -0.00001 1.85661 A11 1.91173 0.00000 0.00000 0.00020 0.00020 1.91193 A12 1.79992 0.00001 0.00000 -0.00010 -0.00010 1.79982 A13 1.53105 0.00000 0.00000 0.00031 0.00031 1.53136 A14 2.10280 -0.00009 0.00000 -0.00098 -0.00098 2.10183 A15 1.85269 0.00008 0.00000 0.00052 0.00052 1.85320 A16 1.92954 0.00001 0.00000 -0.00027 -0.00027 1.92927 A17 1.95373 -0.00001 0.00000 0.00030 0.00030 1.95403 A18 2.03340 0.00000 0.00000 0.00018 0.00018 2.03358 A19 2.32236 -0.00003 0.00000 -0.00058 -0.00058 2.32178 A20 1.87852 0.00003 0.00000 0.00005 0.00005 1.87857 A21 1.88486 0.00011 0.00000 0.00075 0.00075 1.88560 A22 1.99595 -0.00015 0.00000 -0.00050 -0.00050 1.99545 A23 1.85727 -0.00004 0.00000 -0.00031 -0.00031 1.85695 A24 1.92715 0.00005 0.00000 0.00040 0.00040 1.92755 A25 1.91445 0.00001 0.00000 -0.00036 -0.00036 1.91409 A26 1.93418 0.00001 0.00000 -0.00014 -0.00014 1.93405 A27 1.91514 0.00001 0.00000 0.00006 0.00006 1.91521 A28 1.96140 -0.00004 0.00000 0.00009 0.00009 1.96149 A29 1.89001 0.00000 0.00000 0.00011 0.00011 1.89012 A30 1.87033 0.00000 0.00000 -0.00026 -0.00026 1.87006 A31 1.89064 0.00002 0.00000 0.00014 0.00014 1.89078 A32 1.81765 -0.00001 0.00000 0.00012 0.00012 1.81777 A33 1.63188 0.00001 0.00000 0.00007 0.00007 1.63195 A34 1.94698 -0.00020 0.00000 -0.00161 -0.00161 1.94537 A35 1.75416 0.00018 0.00000 -0.00106 -0.00106 1.75309 D1 3.12607 0.00000 0.00000 0.00041 0.00041 3.12648 D2 -1.02338 0.00000 0.00000 0.00050 0.00050 -1.02288 D3 1.01511 -0.00001 0.00000 0.00014 0.00014 1.01525 D4 -1.05337 0.00000 0.00000 0.00036 0.00036 -1.05301 D5 1.08037 0.00000 0.00000 0.00045 0.00045 1.08081 D6 3.11885 -0.00001 0.00000 0.00009 0.00009 3.11895 D7 1.02174 0.00001 0.00000 0.00046 0.00046 1.02220 D8 -3.12771 0.00001 0.00000 0.00055 0.00055 -3.12716 D9 -1.08923 -0.00001 0.00000 0.00020 0.00020 -1.08903 D10 2.62462 -0.00003 0.00000 0.00012 0.00012 2.62474 D11 0.65935 -0.00002 0.00000 0.00044 0.00044 0.65980 D12 -1.70036 -0.00003 0.00000 0.00057 0.00057 -1.69979 D13 -1.48462 -0.00001 0.00000 0.00033 0.00033 -1.48429 D14 2.83330 0.00000 0.00000 0.00066 0.00066 2.83396 D15 0.47359 -0.00001 0.00000 0.00078 0.00078 0.47437 D16 0.52668 0.00000 0.00000 0.00051 0.00051 0.52719 D17 -1.43859 0.00000 0.00000 0.00084 0.00084 -1.43775 D18 2.48488 0.00000 0.00000 0.00096 0.00096 2.48584 D19 -2.96400 0.00002 0.00000 0.00003 0.00003 -2.96397 D20 1.19400 -0.00001 0.00000 -0.00025 -0.00025 1.19375 D21 -0.77735 -0.00001 0.00000 -0.00028 -0.00028 -0.77763 D22 -0.16214 0.00002 0.00000 -0.00075 -0.00075 -0.16290 D23 1.96404 -0.00007 0.00000 -0.00173 -0.00173 1.96230 D24 -2.02102 -0.00006 0.00000 -0.00146 -0.00146 -2.02248 D25 -1.08497 -0.00002 0.00000 -0.00420 -0.00420 -1.08916 D26 -3.08368 -0.00004 0.00000 -0.00423 -0.00423 -3.08791 D27 1.06309 -0.00003 0.00000 -0.00398 -0.00398 1.05910 D28 -2.82808 0.00001 0.00000 -0.00394 -0.00394 -2.83202 D29 1.45639 -0.00001 0.00000 -0.00397 -0.00397 1.45242 D30 -0.68003 0.00000 0.00000 -0.00372 -0.00372 -0.68375 D31 1.19900 0.00001 0.00000 -0.00427 -0.00427 1.19473 D32 -0.79972 -0.00001 0.00000 -0.00430 -0.00430 -0.80402 D33 -2.93614 0.00000 0.00000 -0.00405 -0.00405 -2.94019 D34 -3.11613 -0.00003 0.00000 -0.00242 -0.00242 -3.11855 D35 -1.47321 0.00000 0.00000 -0.00176 -0.00176 -1.47496 D36 0.77125 0.00002 0.00000 -0.00169 -0.00169 0.76956 D37 -0.28468 -0.00003 0.00000 0.00069 0.00069 -0.28398 D38 1.00711 0.00002 0.00000 0.00194 0.00194 1.00905 D39 3.09351 0.00003 0.00000 0.00203 0.00203 3.09554 D40 -1.08496 0.00004 0.00000 0.00231 0.00231 -1.08265 D41 3.12865 -0.00001 0.00000 0.00195 0.00195 3.13059 D42 -1.06813 0.00000 0.00000 0.00203 0.00203 -1.06610 D43 1.03658 0.00001 0.00000 0.00232 0.00232 1.03889 D44 -1.11311 -0.00003 0.00000 0.00159 0.00159 -1.11153 D45 0.97329 -0.00001 0.00000 0.00167 0.00167 0.97496 D46 3.07800 -0.00001 0.00000 0.00195 0.00195 3.07996 D47 0.61110 0.00002 0.00000 -0.00004 -0.00004 0.61106 D48 1.94781 0.00014 0.00000 0.03533 0.03533 1.98315 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.032405 0.001800 NO RMS Displacement 0.006254 0.001200 NO Predicted change in Energy=-4.190824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486040 -0.631930 1.660252 2 1 0 1.701112 0.421065 1.832395 3 1 0 0.802598 -0.981972 2.433086 4 1 0 2.414535 -1.194305 1.744043 5 6 0 0.867931 -0.857627 0.301140 6 1 0 0.670461 -1.921333 0.133771 7 6 0 -0.453739 -0.116220 -0.001599 8 1 0 -0.099833 -0.109878 -1.266750 9 6 0 -0.670634 1.291285 0.494145 10 1 0 -0.644988 1.265136 1.589470 11 1 0 -1.678071 1.594199 0.217774 12 6 0 0.334853 2.306763 -0.038013 13 1 0 0.322272 2.329761 -1.127193 14 1 0 0.082176 3.300810 0.327842 15 1 0 1.354183 2.079028 0.266225 16 8 0 1.744714 -0.374693 -0.701793 17 8 0 0.982400 -0.415061 -1.869536 18 1 0 -3.015749 -0.995946 -0.779132 19 8 0 -1.466506 -1.019277 0.246148 20 8 0 -2.745023 -0.456406 -0.028524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088434 0.000000 3 H 1.089447 1.771064 0.000000 4 H 1.088755 1.768106 1.765843 0.000000 5 C 1.510027 2.161940 2.136567 2.141799 0.000000 6 H 2.158211 3.071546 2.487309 2.482607 1.094750 7 C 2.605849 2.880207 2.873256 3.526546 1.545363 8 H 3.369699 3.623535 3.906881 4.069755 1.988461 9 C 3.116056 2.858912 3.331306 4.154355 2.649954 10 H 2.853971 2.505125 2.802979 3.928539 2.907721 11 H 4.128921 3.924553 4.206897 5.182149 3.535609 12 C 3.584028 2.986796 4.140156 4.445028 3.226851 13 H 4.230345 3.781995 4.886090 5.004059 3.535156 14 H 4.383218 3.630092 4.826312 5.258477 4.232107 15 H 3.051228 2.306966 3.790680 3.744730 2.976845 16 O 2.390050 2.656547 3.329239 2.665059 1.416986 17 O 3.572127 3.862635 4.343532 3.964364 2.218289 18 H 5.133148 5.574655 4.989822 5.991139 4.033497 19 O 3.296553 3.824209 3.151654 4.163749 2.340674 20 O 4.559021 4.899091 4.349869 5.505227 3.650081 6 7 8 9 10 6 H 0.000000 7 C 2.130865 0.000000 8 H 2.415820 1.313735 0.000000 9 C 3.499903 1.507937 2.321600 0.000000 10 H 3.742065 2.115708 3.216497 1.095937 0.000000 11 H 4.228667 2.114863 2.756542 1.087689 1.748454 12 C 4.244873 2.548342 2.745707 1.524924 2.166512 13 H 4.447817 2.802138 2.479817 2.166341 3.073967 14 H 5.258757 3.474454 3.769436 2.152341 2.502887 15 H 4.060531 2.856471 3.042283 2.184576 2.531814 16 O 2.060166 2.321697 1.947217 3.168542 3.694536 17 O 2.525748 2.375077 1.275820 3.351288 4.175665 18 H 3.908693 2.818222 3.086334 3.514574 4.042683 19 O 2.322276 1.379344 2.232412 2.456341 2.774518 20 O 3.719931 2.316556 2.941142 2.762371 3.160975 11 12 13 14 15 11 H 0.000000 12 C 2.150590 0.000000 13 H 2.520191 1.089496 0.000000 14 H 2.454202 1.088955 1.765703 0.000000 15 H 3.071152 1.087869 1.751948 1.764809 0.000000 16 O 4.054330 3.101374 3.085187 4.163352 2.666518 17 O 3.933459 3.343969 2.919057 4.409827 3.304570 18 H 3.080918 4.762739 4.724814 5.411529 5.444681 19 O 2.622179 3.793177 4.037555 4.590016 4.190011 20 O 2.324657 4.137732 4.286968 4.715583 4.828954 16 17 18 19 20 16 O 0.000000 17 O 1.395125 0.000000 18 H 4.801453 4.184687 0.000000 19 O 3.409695 3.292163 1.857928 0.000000 20 O 4.540672 4.157489 0.963228 1.423683 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.433306 -0.660914 -1.686117 2 1 0 -1.682071 0.385627 -1.852118 3 1 0 -0.720613 -0.977692 -2.446784 4 1 0 -2.338936 -1.255006 -1.796916 5 6 0 -0.838112 -0.879735 -0.315700 6 1 0 -0.606443 -1.937552 -0.154986 7 6 0 0.449019 -0.095200 0.024808 8 1 0 0.066856 -0.115689 1.281562 9 6 0 0.626380 1.324619 -0.451144 10 1 0 0.626235 1.309893 -1.546983 11 1 0 1.615867 1.660076 -0.148736 12 6 0 -0.426529 2.297613 0.068527 13 1 0 -0.439188 2.308794 1.157892 14 1 0 -0.201510 3.304075 -0.281077 15 1 0 -1.429970 2.037172 -0.261226 16 8 0 -1.753892 -0.439627 0.671975 17 8 0 -1.016977 -0.465963 1.856305 18 1 0 3.022851 -0.891856 0.851311 19 8 0 1.498801 -0.958790 -0.209202 20 8 0 2.749845 -0.353888 0.100400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8465672 1.2369342 1.1382911 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2521141559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2393537821 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001076 0.000312 -0.000859 Ang= -0.16 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.810802556 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006899 0.000000028 0.000005155 2 1 0.000003331 -0.000028124 0.000017672 3 1 -0.000000672 0.000001788 0.000001220 4 1 -0.000000862 0.000003058 0.000003591 5 6 -0.000005917 0.000003198 0.000004069 6 1 0.000004730 -0.000000367 -0.000000264 7 6 0.000042286 0.000015753 0.000008278 8 1 0.000013157 -0.000006100 -0.000007736 9 6 -0.000006718 -0.000005559 -0.000011832 10 1 0.000000884 -0.000001083 -0.000003505 11 1 0.000000852 0.000006462 0.000005762 12 6 -0.000009886 0.000024910 -0.000016276 13 1 0.000000885 -0.000001598 0.000000830 14 1 -0.000008374 0.000000115 -0.000005423 15 1 -0.000013642 0.000021012 -0.000000381 16 8 -0.000008830 -0.000012290 -0.000004324 17 8 -0.000004922 0.000006134 0.000011250 18 1 0.000037234 -0.000005538 0.000027423 19 8 -0.000220282 0.000046208 -0.000068712 20 8 0.000183646 -0.000068008 0.000033203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220282 RMS 0.000041460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234437 RMS 0.000030867 Search for a saddle point. Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08864 0.00169 0.00194 0.00263 0.00330 Eigenvalues --- 0.00520 0.00814 0.01241 0.02717 0.02967 Eigenvalues --- 0.03205 0.03606 0.03780 0.04316 0.04469 Eigenvalues --- 0.04474 0.04556 0.04963 0.06105 0.07070 Eigenvalues --- 0.07279 0.10096 0.10913 0.11736 0.12021 Eigenvalues --- 0.12148 0.12468 0.14694 0.15122 0.15409 Eigenvalues --- 0.16230 0.17226 0.17547 0.20230 0.21012 Eigenvalues --- 0.23479 0.25691 0.26666 0.27184 0.28607 Eigenvalues --- 0.29609 0.30278 0.31338 0.32254 0.32816 Eigenvalues --- 0.33035 0.33171 0.33217 0.33365 0.33919 Eigenvalues --- 0.33978 0.34139 0.46476 0.48727 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.73852 0.59858 0.14069 -0.11228 0.07802 D27 D25 A33 D26 D34 1 -0.06954 -0.06593 0.06268 -0.06264 0.06150 RFO step: Lambda0=1.294854890D-09 Lambda=-9.59302542D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237886 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05684 -0.00003 0.00000 -0.00005 -0.00005 2.05679 R2 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R3 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R4 2.85354 0.00001 0.00000 -0.00002 -0.00002 2.85352 R5 2.06878 0.00000 0.00000 0.00002 0.00002 2.06880 R6 2.92031 0.00002 0.00000 -0.00010 -0.00010 2.92021 R7 2.67772 0.00000 0.00000 -0.00010 -0.00009 2.67762 R8 2.48260 0.00000 0.00000 -0.00015 -0.00015 2.48245 R9 2.84959 0.00004 0.00000 0.00009 0.00009 2.84968 R10 2.60658 0.00002 0.00000 0.00012 0.00012 2.60671 R11 2.41095 -0.00002 0.00000 0.00025 0.00025 2.41120 R12 2.07102 0.00000 0.00000 -0.00001 -0.00001 2.07101 R13 2.05543 0.00000 0.00000 -0.00003 -0.00003 2.05541 R14 2.88169 0.00002 0.00000 0.00005 0.00005 2.88174 R15 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05884 R16 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R17 2.05577 -0.00002 0.00000 -0.00002 -0.00002 2.05575 R18 2.63640 -0.00001 0.00000 0.00000 0.00000 2.63641 R19 1.82024 -0.00003 0.00000 -0.00013 -0.00013 1.82011 R20 2.69037 -0.00023 0.00000 -0.00097 -0.00097 2.68940 A1 1.89928 -0.00001 0.00000 -0.00005 -0.00005 1.89923 A2 1.89550 -0.00001 0.00000 -0.00007 -0.00007 1.89543 A3 1.94747 0.00003 0.00000 0.00024 0.00024 1.94772 A4 1.89065 0.00000 0.00000 -0.00002 -0.00002 1.89063 A5 1.91099 0.00000 0.00000 -0.00008 -0.00008 1.91091 A6 1.91894 -0.00001 0.00000 -0.00002 -0.00002 1.91891 A7 1.93549 -0.00002 0.00000 -0.00020 -0.00020 1.93529 A8 2.04283 0.00003 0.00000 0.00024 0.00024 2.04307 A9 1.91010 0.00001 0.00000 0.00029 0.00029 1.91039 A10 1.85661 -0.00001 0.00000 -0.00013 -0.00013 1.85648 A11 1.91193 0.00000 0.00000 -0.00010 -0.00010 1.91183 A12 1.79982 -0.00001 0.00000 -0.00011 -0.00011 1.79971 A13 1.53136 0.00000 0.00000 -0.00006 -0.00006 1.53130 A14 2.10183 0.00008 0.00000 0.00039 0.00039 2.10221 A15 1.85320 -0.00004 0.00000 -0.00025 -0.00025 1.85296 A16 1.92927 -0.00001 0.00000 -0.00025 -0.00025 1.92901 A17 1.95403 0.00001 0.00000 0.00026 0.00026 1.95429 A18 2.03358 -0.00002 0.00000 -0.00005 -0.00005 2.03352 A19 2.32178 0.00001 0.00000 -0.00013 -0.00013 2.32165 A20 1.87857 -0.00002 0.00000 0.00012 0.00012 1.87868 A21 1.88560 -0.00002 0.00000 -0.00008 -0.00008 1.88552 A22 1.99545 0.00007 0.00000 0.00029 0.00029 1.99574 A23 1.85695 0.00001 0.00000 -0.00003 -0.00003 1.85692 A24 1.92755 -0.00001 0.00000 -0.00002 -0.00002 1.92753 A25 1.91409 -0.00004 0.00000 -0.00029 -0.00029 1.91380 A26 1.93405 0.00000 0.00000 -0.00002 -0.00002 1.93403 A27 1.91521 -0.00001 0.00000 -0.00011 -0.00011 1.91509 A28 1.96149 0.00002 0.00000 0.00004 0.00004 1.96153 A29 1.89012 0.00000 0.00000 -0.00001 -0.00001 1.89010 A30 1.87006 0.00000 0.00000 0.00008 0.00008 1.87015 A31 1.89078 -0.00001 0.00000 0.00002 0.00002 1.89081 A32 1.81777 0.00001 0.00000 -0.00011 -0.00011 1.81766 A33 1.63195 0.00001 0.00000 0.00003 0.00003 1.63198 A34 1.94537 -0.00003 0.00000 0.00012 0.00012 1.94549 A35 1.75309 -0.00006 0.00000 -0.00033 -0.00033 1.75276 D1 3.12648 0.00000 0.00000 -0.00050 -0.00050 3.12598 D2 -1.02288 -0.00001 0.00000 -0.00067 -0.00067 -1.02355 D3 1.01525 0.00000 0.00000 -0.00043 -0.00043 1.01482 D4 -1.05301 0.00000 0.00000 -0.00046 -0.00046 -1.05347 D5 1.08081 0.00000 0.00000 -0.00063 -0.00063 1.08019 D6 3.11895 0.00001 0.00000 -0.00039 -0.00039 3.11855 D7 1.02220 0.00000 0.00000 -0.00055 -0.00055 1.02165 D8 -3.12716 -0.00001 0.00000 -0.00072 -0.00072 -3.12788 D9 -1.08903 0.00000 0.00000 -0.00048 -0.00048 -1.08951 D10 2.62474 0.00002 0.00000 0.00128 0.00128 2.62602 D11 0.65980 0.00002 0.00000 0.00154 0.00154 0.66134 D12 -1.69979 0.00003 0.00000 0.00151 0.00151 -1.69829 D13 -1.48429 0.00001 0.00000 0.00107 0.00107 -1.48322 D14 2.83396 0.00001 0.00000 0.00133 0.00133 2.83528 D15 0.47437 0.00001 0.00000 0.00130 0.00130 0.47566 D16 0.52719 0.00000 0.00000 0.00085 0.00085 0.52804 D17 -1.43775 0.00000 0.00000 0.00111 0.00111 -1.43664 D18 2.48584 0.00001 0.00000 0.00109 0.00109 2.48693 D19 -2.96397 -0.00002 0.00000 -0.00088 -0.00088 -2.96485 D20 1.19375 0.00000 0.00000 -0.00075 -0.00075 1.19300 D21 -0.77763 0.00001 0.00000 -0.00051 -0.00051 -0.77814 D22 -0.16290 -0.00003 0.00000 -0.00128 -0.00128 -0.16417 D23 1.96230 0.00005 0.00000 -0.00093 -0.00093 1.96137 D24 -2.02248 0.00002 0.00000 -0.00101 -0.00101 -2.02349 D25 -1.08916 0.00001 0.00000 0.00197 0.00197 -1.08719 D26 -3.08791 0.00002 0.00000 0.00199 0.00199 -3.08592 D27 1.05910 0.00004 0.00000 0.00223 0.00223 1.06133 D28 -2.83202 -0.00001 0.00000 0.00203 0.00203 -2.82999 D29 1.45242 0.00000 0.00000 0.00205 0.00205 1.45447 D30 -0.68375 0.00001 0.00000 0.00229 0.00229 -0.68146 D31 1.19473 0.00001 0.00000 0.00195 0.00195 1.19668 D32 -0.80402 0.00002 0.00000 0.00197 0.00197 -0.80204 D33 -2.94019 0.00003 0.00000 0.00221 0.00221 -2.93798 D34 -3.11855 0.00002 0.00000 -0.00136 -0.00136 -3.11990 D35 -1.47496 0.00000 0.00000 -0.00145 -0.00145 -1.47641 D36 0.76956 -0.00003 0.00000 -0.00162 -0.00162 0.76794 D37 -0.28398 0.00003 0.00000 0.00104 0.00104 -0.28294 D38 1.00905 -0.00001 0.00000 -0.00127 -0.00127 1.00777 D39 3.09554 -0.00001 0.00000 -0.00138 -0.00138 3.09416 D40 -1.08265 -0.00001 0.00000 -0.00140 -0.00140 -1.08405 D41 3.13059 0.00001 0.00000 -0.00093 -0.00093 3.12967 D42 -1.06610 0.00001 0.00000 -0.00103 -0.00103 -1.06713 D43 1.03889 0.00001 0.00000 -0.00105 -0.00105 1.03785 D44 -1.11153 0.00000 0.00000 -0.00115 -0.00115 -1.11268 D45 0.97496 -0.00001 0.00000 -0.00125 -0.00125 0.97371 D46 3.07996 -0.00001 0.00000 -0.00127 -0.00127 3.07868 D47 0.61106 -0.00001 0.00000 -0.00012 -0.00012 0.61094 D48 1.98315 0.00001 0.00000 0.00758 0.00758 1.99073 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008817 0.001800 NO RMS Displacement 0.002379 0.001200 NO Predicted change in Energy=-4.790043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485201 -0.634369 1.661178 2 1 0 1.701021 0.418125 1.835269 3 1 0 0.800623 -0.985016 2.432732 4 1 0 2.413130 -1.197653 1.745152 5 6 0 0.868355 -0.857657 0.301108 6 1 0 0.670759 -1.921081 0.132030 7 6 0 -0.452842 -0.115654 -0.001973 8 1 0 -0.098217 -0.108892 -1.266838 9 6 0 -0.669891 1.291868 0.493795 10 1 0 -0.642831 1.266071 1.589090 11 1 0 -1.677864 1.594069 0.218654 12 6 0 0.333932 2.308217 -0.039919 13 1 0 0.320614 2.330210 -1.129108 14 1 0 0.080017 3.302226 0.325185 15 1 0 1.353745 2.082207 0.263948 16 8 0 1.746028 -0.373623 -0.700445 17 8 0 0.984813 -0.413157 -1.868933 18 1 0 -3.018017 -0.998599 -0.774467 19 8 0 -1.465899 -1.018643 0.245206 20 8 0 -2.743946 -0.455249 -0.027917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088408 0.000000 3 H 1.089448 1.771013 0.000000 4 H 1.088757 1.768039 1.765831 0.000000 5 C 1.510016 2.162084 2.136499 2.141773 0.000000 6 H 2.158063 3.071539 2.487229 2.482210 1.094761 7 C 2.605983 2.880887 2.873109 3.526608 1.545311 8 H 3.369958 3.624648 3.906703 4.069932 1.988307 9 C 3.117306 2.860805 3.332580 4.155554 2.650242 10 H 2.854013 2.504647 2.804048 3.928509 2.907370 11 H 4.129381 3.925959 4.206747 5.182677 3.535673 12 C 3.588588 2.992944 4.144537 4.449794 3.228725 13 H 4.234464 3.788024 4.889564 5.008573 3.536669 14 H 4.388189 3.636764 4.831302 5.263900 4.233991 15 H 3.057666 2.314912 3.797029 3.751499 2.979897 16 O 2.390247 2.656828 3.329323 2.665519 1.416936 17 O 3.572255 3.863302 4.343417 3.964484 2.218157 18 H 5.132641 5.575586 4.986815 5.990447 4.034924 19 O 3.295699 3.823871 3.150162 4.162781 2.340466 20 O 4.557501 4.898161 4.347346 5.503669 3.649508 6 7 8 9 10 6 H 0.000000 7 C 2.130727 0.000000 8 H 2.414992 1.313654 0.000000 9 C 3.500179 1.507984 2.321372 0.000000 10 H 3.742522 2.115832 3.216124 1.095933 0.000000 11 H 4.228452 2.114831 2.757181 1.087675 1.748419 12 C 4.246172 2.548648 2.744904 1.524952 2.166520 13 H 4.448206 2.801949 2.478630 2.166349 3.073958 14 H 5.260154 3.474605 3.768558 2.152285 2.503177 15 H 4.063273 2.857458 3.041778 2.184622 2.531481 16 O 2.060059 2.321517 1.947338 3.168081 3.692860 17 O 2.525138 2.375058 1.275951 3.350767 4.174561 18 H 3.908935 2.820720 3.091803 3.516877 4.044334 19 O 2.322178 1.379410 2.232595 2.456397 2.775497 20 O 3.719470 2.316281 2.941900 2.761576 3.161066 11 12 13 14 15 11 H 0.000000 12 C 2.150393 0.000000 13 H 2.520373 1.089492 0.000000 14 H 2.453424 1.088957 1.765692 0.000000 15 H 3.070990 1.087858 1.751990 1.764817 0.000000 16 O 4.054577 3.102028 3.086466 4.164058 2.667404 17 O 3.934060 3.342875 2.917973 4.408728 3.303353 18 H 3.082893 4.765518 4.727917 5.413330 5.448117 19 O 2.621431 3.793242 4.036729 4.589789 4.191184 20 O 2.323152 4.136451 4.285199 4.713604 4.828555 16 17 18 19 20 16 O 0.000000 17 O 1.395126 0.000000 18 H 4.805435 4.190853 0.000000 19 O 3.409807 3.292748 1.857204 0.000000 20 O 4.540796 4.158697 0.963162 1.423170 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.431593 -0.671289 -1.684203 2 1 0 -1.680064 0.374074 -1.857726 3 1 0 -0.717693 -0.993203 -2.441576 4 1 0 -2.337083 -1.266058 -1.792510 5 6 0 -0.838592 -0.881135 -0.311446 6 1 0 -0.607833 -1.938025 -0.143414 7 6 0 0.448556 -0.095372 0.025916 8 1 0 0.065064 -0.108599 1.282279 9 6 0 0.627516 1.321824 -0.457350 10 1 0 0.626441 1.301703 -1.553097 11 1 0 1.617739 1.657312 -0.157446 12 6 0 -0.423199 2.299330 0.058362 13 1 0 -0.435583 2.315207 1.147668 14 1 0 -0.195928 3.303768 -0.295586 15 1 0 -1.427261 2.039747 -0.270135 16 8 0 -1.755348 -0.434034 0.672102 17 8 0 -1.020150 -0.454055 1.857623 18 1 0 3.024705 -0.893009 0.852774 19 8 0 1.497975 -0.960994 -0.202536 20 8 0 2.748945 -0.355051 0.102948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8460796 1.2370412 1.1381188 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2429701842 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2302152120 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002659 0.000382 0.000437 Ang= 0.31 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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(UwB97XD) = -497.810802477 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001543 0.000005868 0.000001836 2 1 -0.000007530 0.000034646 -0.000015070 3 1 -0.000001687 0.000001457 0.000000929 4 1 -0.000001026 0.000002595 0.000002795 5 6 0.000000823 -0.000008853 0.000005463 6 1 0.000002494 0.000000671 0.000002379 7 6 -0.000010177 -0.000009232 -0.000005332 8 1 0.000006227 0.000001805 -0.000003039 9 6 -0.000009286 -0.000001125 0.000001716 10 1 0.000002092 -0.000001685 -0.000002349 11 1 -0.000006190 -0.000006502 0.000000027 12 6 -0.000003862 -0.000012342 0.000002758 13 1 0.000001781 -0.000000645 0.000000727 14 1 0.000000111 -0.000000719 -0.000000180 15 1 0.000008810 -0.000011801 0.000016082 16 8 0.000005085 -0.000000465 0.000001575 17 8 0.000002194 -0.000001993 -0.000003025 18 1 -0.000004554 0.000003903 -0.000017703 19 8 0.000091575 -0.000016396 0.000024637 20 8 -0.000075338 0.000020812 -0.000014226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091575 RMS 0.000017675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092460 RMS 0.000017877 Search for a saddle point. Step number 7 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08862 0.00096 0.00162 0.00221 0.00283 Eigenvalues --- 0.00601 0.00807 0.01307 0.02728 0.02980 Eigenvalues --- 0.03206 0.03658 0.03779 0.04316 0.04475 Eigenvalues --- 0.04479 0.04556 0.05013 0.06130 0.07070 Eigenvalues --- 0.07279 0.10105 0.10914 0.11760 0.12035 Eigenvalues --- 0.12155 0.12546 0.14705 0.15153 0.15487 Eigenvalues --- 0.16245 0.17221 0.17567 0.20250 0.21039 Eigenvalues --- 0.23492 0.25699 0.26676 0.27225 0.28620 Eigenvalues --- 0.29611 0.30281 0.31356 0.32337 0.32828 Eigenvalues --- 0.33045 0.33171 0.33225 0.33383 0.33926 Eigenvalues --- 0.33977 0.34160 0.46441 0.48718 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 0.73829 -0.59860 -0.14057 0.11246 -0.07799 D27 D25 A33 D26 D34 1 0.06959 0.06566 -0.06269 0.06245 -0.06134 RFO step: Lambda0=1.243118941D-10 Lambda=-3.71421337D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126080 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000143 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 2.05679 0.00003 0.00000 0.00003 0.00003 2.05682 R2 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R3 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R4 2.85352 -0.00001 0.00000 0.00001 0.00001 2.85352 R5 2.06880 0.00000 0.00000 -0.00001 -0.00001 2.06879 R6 2.92021 -0.00002 0.00000 0.00002 0.00002 2.92023 R7 2.67762 0.00000 0.00000 0.00007 0.00007 2.67769 R8 2.48245 0.00001 0.00000 0.00003 0.00003 2.48248 R9 2.84968 -0.00002 0.00000 -0.00004 -0.00004 2.84963 R10 2.60671 -0.00002 0.00000 0.00001 0.00001 2.60672 R11 2.41120 0.00001 0.00000 -0.00010 -0.00010 2.41110 R12 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R13 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R14 2.88174 -0.00002 0.00000 -0.00002 -0.00002 2.88172 R15 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R16 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R17 2.05575 0.00002 0.00000 0.00003 0.00003 2.05578 R18 2.63641 0.00000 0.00000 -0.00001 -0.00001 2.63639 R19 1.82011 0.00001 0.00000 0.00004 0.00004 1.82015 R20 2.68940 0.00009 0.00000 0.00022 0.00022 2.68962 A1 1.89923 0.00001 0.00000 0.00004 0.00004 1.89926 A2 1.89543 0.00001 0.00000 0.00004 0.00004 1.89547 A3 1.94772 -0.00004 0.00000 -0.00016 -0.00016 1.94756 A4 1.89063 0.00000 0.00000 0.00001 0.00001 1.89064 A5 1.91091 0.00001 0.00000 0.00005 0.00005 1.91096 A6 1.91891 0.00001 0.00000 0.00002 0.00002 1.91893 A7 1.93529 0.00003 0.00000 0.00013 0.00013 1.93542 A8 2.04307 -0.00004 0.00000 -0.00016 -0.00016 2.04291 A9 1.91039 0.00000 0.00000 -0.00015 -0.00015 1.91024 A10 1.85648 0.00001 0.00000 0.00009 0.00009 1.85657 A11 1.91183 -0.00001 0.00000 0.00004 0.00004 1.91187 A12 1.79971 0.00001 0.00000 0.00006 0.00006 1.79977 A13 1.53130 0.00000 0.00000 0.00007 0.00007 1.53137 A14 2.10221 -0.00005 0.00000 -0.00015 -0.00015 2.10206 A15 1.85296 0.00004 0.00000 0.00009 0.00009 1.85305 A16 1.92901 0.00002 0.00000 0.00023 0.00023 1.92924 A17 1.95429 -0.00001 0.00000 -0.00023 -0.00023 1.95406 A18 2.03352 0.00000 0.00000 -0.00001 -0.00001 2.03351 A19 2.32165 0.00000 0.00000 0.00006 0.00006 2.32171 A20 1.87868 0.00001 0.00000 -0.00007 -0.00007 1.87861 A21 1.88552 0.00001 0.00000 0.00007 0.00007 1.88559 A22 1.99574 -0.00003 0.00000 -0.00012 -0.00012 1.99562 A23 1.85692 0.00000 0.00000 0.00001 0.00001 1.85693 A24 1.92753 -0.00001 0.00000 -0.00005 -0.00005 1.92748 A25 1.91380 0.00003 0.00000 0.00018 0.00018 1.91398 A26 1.93403 0.00001 0.00000 0.00006 0.00006 1.93408 A27 1.91509 0.00001 0.00000 0.00005 0.00005 1.91514 A28 1.96153 -0.00002 0.00000 -0.00007 -0.00007 1.96146 A29 1.89010 0.00000 0.00000 0.00002 0.00002 1.89012 A30 1.87015 0.00001 0.00000 -0.00001 -0.00001 1.87014 A31 1.89081 0.00000 0.00000 -0.00005 -0.00005 1.89076 A32 1.81766 -0.00001 0.00000 0.00007 0.00007 1.81774 A33 1.63198 -0.00001 0.00000 -0.00003 -0.00003 1.63195 A34 1.94549 0.00000 0.00000 -0.00001 -0.00001 1.94548 A35 1.75276 0.00002 0.00000 0.00017 0.00017 1.75294 D1 3.12598 0.00000 0.00000 0.00014 0.00014 3.12612 D2 -1.02355 0.00001 0.00000 0.00025 0.00025 -1.02330 D3 1.01482 0.00000 0.00000 0.00011 0.00011 1.01492 D4 -1.05347 0.00000 0.00000 0.00012 0.00012 -1.05335 D5 1.08019 0.00000 0.00000 0.00023 0.00023 1.08042 D6 3.11855 -0.00001 0.00000 0.00008 0.00008 3.11864 D7 1.02165 0.00000 0.00000 0.00018 0.00018 1.02183 D8 -3.12788 0.00001 0.00000 0.00028 0.00028 -3.12760 D9 -1.08951 0.00000 0.00000 0.00014 0.00014 -1.08937 D10 2.62602 -0.00002 0.00000 -0.00078 -0.00078 2.62524 D11 0.66134 -0.00003 0.00000 -0.00106 -0.00106 0.66028 D12 -1.69829 -0.00002 0.00000 -0.00099 -0.00099 -1.69927 D13 -1.48322 0.00000 0.00000 -0.00064 -0.00064 -1.48386 D14 2.83528 -0.00001 0.00000 -0.00093 -0.00093 2.83436 D15 0.47566 -0.00001 0.00000 -0.00085 -0.00085 0.47481 D16 0.52804 0.00000 0.00000 -0.00054 -0.00054 0.52751 D17 -1.43664 -0.00001 0.00000 -0.00082 -0.00082 -1.43745 D18 2.48693 -0.00001 0.00000 -0.00075 -0.00075 2.48618 D19 -2.96485 0.00003 0.00000 0.00056 0.00056 -2.96430 D20 1.19300 0.00000 0.00000 0.00046 0.00046 1.19346 D21 -0.77814 -0.00001 0.00000 0.00032 0.00032 -0.77783 D22 -0.16417 0.00002 0.00000 0.00080 0.00080 -0.16337 D23 1.96137 -0.00003 0.00000 0.00071 0.00071 1.96208 D24 -2.02349 -0.00002 0.00000 0.00069 0.00069 -2.02280 D25 -1.08719 -0.00001 0.00000 -0.00065 -0.00065 -1.08784 D26 -3.08592 -0.00001 0.00000 -0.00065 -0.00065 -3.08657 D27 1.06133 -0.00003 0.00000 -0.00085 -0.00085 1.06048 D28 -2.82999 0.00001 0.00000 -0.00081 -0.00081 -2.83080 D29 1.45447 0.00000 0.00000 -0.00082 -0.00082 1.45365 D30 -0.68146 -0.00002 0.00000 -0.00102 -0.00102 -0.68248 D31 1.19668 0.00000 0.00000 -0.00069 -0.00069 1.19599 D32 -0.80204 -0.00001 0.00000 -0.00070 -0.00070 -0.80274 D33 -2.93798 -0.00003 0.00000 -0.00089 -0.00089 -2.93887 D34 -3.11990 -0.00001 0.00000 0.00039 0.00039 -3.11951 D35 -1.47641 0.00000 0.00000 0.00044 0.00044 -1.47597 D36 0.76794 0.00002 0.00000 0.00054 0.00054 0.76847 D37 -0.28294 -0.00002 0.00000 -0.00066 -0.00066 -0.28360 D38 1.00777 0.00000 0.00000 -0.00030 -0.00030 1.00747 D39 3.09416 0.00001 0.00000 -0.00021 -0.00021 3.09395 D40 -1.08405 0.00001 0.00000 -0.00028 -0.00028 -1.08433 D41 3.12967 -0.00001 0.00000 -0.00053 -0.00053 3.12914 D42 -1.06713 0.00000 0.00000 -0.00044 -0.00044 -1.06757 D43 1.03785 -0.00001 0.00000 -0.00051 -0.00051 1.03734 D44 -1.11268 0.00000 0.00000 -0.00044 -0.00044 -1.11312 D45 0.97371 0.00000 0.00000 -0.00035 -0.00035 0.97336 D46 3.07868 0.00000 0.00000 -0.00042 -0.00042 3.07826 D47 0.61094 0.00001 0.00000 0.00007 0.00007 0.61101 D48 1.99073 -0.00002 0.00000 -0.00432 -0.00432 1.98641 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004827 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-1.856485D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485652 -0.633140 1.660633 2 1 0 1.701260 0.419610 1.833540 3 1 0 0.801592 -0.983238 2.432895 4 1 0 2.413776 -1.196097 1.744613 5 6 0 0.868129 -0.857759 0.301086 6 1 0 0.670507 -1.921324 0.132970 7 6 0 -0.453227 -0.115958 -0.001837 8 1 0 -0.098991 -0.109401 -1.266829 9 6 0 -0.670229 1.291499 0.494066 10 1 0 -0.643639 1.265433 1.589367 11 1 0 -1.678014 1.594003 0.218562 12 6 0 0.334259 2.307564 -0.038907 13 1 0 0.321869 2.329525 -1.128107 14 1 0 0.080378 3.301665 0.325967 15 1 0 1.353764 2.081264 0.265824 16 8 0 1.745379 -0.374449 -0.701238 17 8 0 0.983569 -0.414336 -1.869320 18 1 0 -3.016708 -0.996673 -0.777021 19 8 0 -1.466210 -1.018996 0.245501 20 8 0 -2.744384 -0.455792 -0.028014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088424 0.000000 3 H 1.089447 1.771048 0.000000 4 H 1.088756 1.768077 1.765837 0.000000 5 C 1.510019 2.161989 2.136535 2.141791 0.000000 6 H 2.158155 3.071541 2.487337 2.482405 1.094755 7 C 2.605865 2.880496 2.873093 3.526542 1.545319 8 H 3.369782 3.623954 3.906738 4.069852 1.988396 9 C 3.116559 2.859781 3.331628 4.154888 2.650113 10 H 2.853688 2.504713 2.802990 3.928234 2.907414 11 H 4.128985 3.925156 4.206410 5.182301 3.535646 12 C 3.586347 2.989837 4.142171 4.447582 3.227985 13 H 4.231884 3.784421 4.887255 5.005857 3.535501 14 H 4.386208 3.634044 4.829046 5.261860 4.233436 15 H 3.054648 2.310753 3.793713 3.748538 2.979084 16 O 2.390149 2.656610 3.329286 2.665342 1.416971 17 O 3.572188 3.862863 4.343479 3.964486 2.218245 18 H 5.132792 5.574954 4.988302 5.990707 4.034051 19 O 3.296205 3.824176 3.151015 4.163291 2.340561 20 O 4.558090 4.898517 4.348358 5.504260 3.649676 6 7 8 9 10 6 H 0.000000 7 C 2.130797 0.000000 8 H 2.415498 1.313670 0.000000 9 C 3.500028 1.507961 2.321548 0.000000 10 H 3.742124 2.115758 3.216312 1.095934 0.000000 11 H 4.228523 2.114864 2.757043 1.087677 1.748427 12 C 4.245716 2.548523 2.745400 1.524941 2.166471 13 H 4.447649 2.801721 2.478855 2.166379 3.073948 14 H 5.259764 3.474527 3.768891 2.152309 2.503321 15 H 4.062659 2.857384 3.042784 2.184576 2.531198 16 O 2.060115 2.321604 1.947266 3.168485 3.693709 17 O 2.525507 2.375058 1.275899 3.351196 4.175158 18 H 3.908787 2.819220 3.088727 3.515303 4.043312 19 O 2.322158 1.379416 2.232441 2.456371 2.775106 20 O 3.719568 2.316371 2.941556 2.761831 3.160960 11 12 13 14 15 11 H 0.000000 12 C 2.150512 0.000000 13 H 2.520722 1.089491 0.000000 14 H 2.453485 1.088956 1.765702 0.000000 15 H 3.071048 1.087871 1.751994 1.764797 0.000000 16 O 4.054683 3.102118 3.085461 4.164276 2.668164 17 O 3.934044 3.343764 2.918221 4.409501 3.305132 18 H 3.081378 4.763588 4.725774 5.411490 5.446305 19 O 2.621708 3.793228 4.036907 4.589828 4.190976 20 O 2.323705 4.136943 4.286035 4.714135 4.828852 16 17 18 19 20 16 O 0.000000 17 O 1.395120 0.000000 18 H 4.803163 4.187415 0.000000 19 O 3.409700 3.292339 1.857443 0.000000 20 O 4.540685 4.158096 0.963184 1.423285 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.432499 -0.665185 -1.685423 2 1 0 -1.681106 0.380873 -1.854609 3 1 0 -0.719171 -0.984123 -2.444592 4 1 0 -2.338055 -1.259554 -1.795338 5 6 0 -0.838458 -0.880245 -0.313920 6 1 0 -0.607331 -1.937698 -0.150026 7 6 0 0.448710 -0.095334 0.025383 8 1 0 0.065844 -0.112584 1.281904 9 6 0 0.627160 1.323272 -0.453846 10 1 0 0.626371 1.306148 -1.549646 11 1 0 1.617141 1.658427 -0.152767 12 6 0 -0.424361 2.298661 0.064194 13 1 0 -0.437477 2.311239 1.153533 14 1 0 -0.197466 3.304294 -0.286585 15 1 0 -1.428075 2.039511 -0.265749 16 8 0 -1.754723 -0.437025 0.671890 17 8 0 -1.018690 -0.460692 1.856818 18 1 0 3.023391 -0.892581 0.852075 19 8 0 1.498251 -0.960043 -0.205986 20 8 0 2.749239 -0.354861 0.101461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8462361 1.2370237 1.1382022 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2483491367 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2355912860 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001515 -0.000178 -0.000145 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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(UwB97XD) = -497.810802838 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000919 0.000002239 0.000001754 2 1 -0.000001407 -0.000001960 0.000004033 3 1 -0.000001334 0.000001551 0.000001244 4 1 -0.000000479 0.000003232 0.000003585 5 6 0.000002427 0.000001926 -0.000000205 6 1 0.000001987 0.000000828 0.000002172 7 6 -0.000002595 -0.000005304 -0.000000711 8 1 0.000002679 0.000000911 -0.000000014 9 6 -0.000001323 -0.000000781 -0.000000869 10 1 -0.000003315 -0.000000234 -0.000001678 11 1 -0.000000508 -0.000000924 -0.000002719 12 6 -0.000001648 0.000000158 -0.000002304 13 1 -0.000000401 -0.000000432 -0.000000418 14 1 -0.000002349 -0.000000098 -0.000001359 15 1 -0.000002608 0.000003955 -0.000000304 16 8 -0.000000002 0.000001636 0.000000683 17 8 0.000004824 -0.000000229 0.000005103 18 1 0.000002189 -0.000002430 -0.000004203 19 8 0.000010500 -0.000001680 0.000001434 20 8 -0.000005720 -0.000002363 -0.000005222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010500 RMS 0.000002733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007678 RMS 0.000001847 Search for a saddle point. Step number 8 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08856 0.00040 0.00161 0.00215 0.00289 Eigenvalues --- 0.00580 0.00788 0.01346 0.02731 0.02999 Eigenvalues --- 0.03207 0.03702 0.03781 0.04316 0.04476 Eigenvalues --- 0.04484 0.04556 0.05031 0.06148 0.07071 Eigenvalues --- 0.07279 0.10109 0.10917 0.11774 0.12034 Eigenvalues --- 0.12157 0.12569 0.14713 0.15158 0.15513 Eigenvalues --- 0.16259 0.17228 0.17604 0.20281 0.21059 Eigenvalues --- 0.23486 0.25713 0.26681 0.27263 0.28654 Eigenvalues --- 0.29619 0.30296 0.31364 0.32362 0.32821 Eigenvalues --- 0.33046 0.33172 0.33227 0.33380 0.33926 Eigenvalues --- 0.33997 0.34154 0.46442 0.48723 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.73860 0.59839 0.14040 -0.11241 0.07797 D27 D25 D26 D34 A33 1 -0.06945 -0.06670 -0.06340 0.06297 0.06290 RFO step: Lambda0=1.807158589D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031959 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05681 R2 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R3 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R4 2.85352 0.00000 0.00000 0.00000 0.00000 2.85352 R5 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R6 2.92023 0.00000 0.00000 0.00000 0.00000 2.92023 R7 2.67769 0.00000 0.00000 -0.00001 -0.00001 2.67768 R8 2.48248 0.00000 0.00000 0.00001 0.00001 2.48249 R9 2.84963 0.00000 0.00000 0.00001 0.00001 2.84964 R10 2.60672 0.00000 0.00000 -0.00001 -0.00001 2.60671 R11 2.41110 0.00000 0.00000 -0.00003 -0.00003 2.41107 R12 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R13 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R14 2.88172 0.00000 0.00000 0.00001 0.00001 2.88173 R15 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R16 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R17 2.05578 0.00000 0.00000 -0.00001 -0.00001 2.05577 R18 2.63639 0.00000 0.00000 -0.00002 -0.00002 2.63638 R19 1.82015 0.00000 0.00000 0.00001 0.00001 1.82016 R20 2.68962 0.00001 0.00000 0.00001 0.00001 2.68963 A1 1.89926 0.00000 0.00000 -0.00001 -0.00001 1.89926 A2 1.89547 0.00000 0.00000 -0.00002 -0.00002 1.89545 A3 1.94756 0.00000 0.00000 0.00007 0.00007 1.94763 A4 1.89064 0.00000 0.00000 -0.00001 -0.00001 1.89064 A5 1.91096 0.00000 0.00000 -0.00001 -0.00001 1.91095 A6 1.91893 0.00000 0.00000 -0.00003 -0.00003 1.91891 A7 1.93542 0.00000 0.00000 -0.00005 -0.00005 1.93537 A8 2.04291 0.00000 0.00000 0.00006 0.00006 2.04296 A9 1.91024 0.00000 0.00000 0.00002 0.00002 1.91026 A10 1.85657 0.00000 0.00000 -0.00003 -0.00003 1.85653 A11 1.91187 0.00000 0.00000 0.00001 0.00001 1.91188 A12 1.79977 0.00000 0.00000 0.00001 0.00001 1.79978 A13 1.53137 0.00000 0.00000 0.00001 0.00001 1.53138 A14 2.10206 0.00000 0.00000 0.00006 0.00006 2.10212 A15 1.85305 0.00000 0.00000 -0.00001 -0.00001 1.85305 A16 1.92924 0.00000 0.00000 -0.00009 -0.00009 1.92915 A17 1.95406 0.00000 0.00000 0.00002 0.00002 1.95408 A18 2.03351 0.00000 0.00000 0.00001 0.00001 2.03352 A19 2.32171 0.00000 0.00000 -0.00001 -0.00001 2.32170 A20 1.87861 0.00000 0.00000 0.00001 0.00001 1.87863 A21 1.88559 0.00000 0.00000 -0.00002 -0.00002 1.88557 A22 1.99562 0.00000 0.00000 0.00001 0.00001 1.99563 A23 1.85693 0.00000 0.00000 0.00000 0.00000 1.85693 A24 1.92748 0.00000 0.00000 0.00004 0.00004 1.92752 A25 1.91398 0.00000 0.00000 -0.00004 -0.00004 1.91394 A26 1.93408 0.00000 0.00000 -0.00002 -0.00002 1.93406 A27 1.91514 0.00000 0.00000 0.00000 0.00000 1.91515 A28 1.96146 0.00000 0.00000 0.00004 0.00004 1.96150 A29 1.89012 0.00000 0.00000 -0.00001 -0.00001 1.89011 A30 1.87014 0.00000 0.00000 0.00000 0.00000 1.87014 A31 1.89076 0.00000 0.00000 -0.00001 -0.00001 1.89075 A32 1.81774 0.00000 0.00000 -0.00001 -0.00001 1.81773 A33 1.63195 0.00000 0.00000 0.00001 0.00001 1.63196 A34 1.94548 0.00000 0.00000 0.00001 0.00001 1.94549 A35 1.75294 0.00000 0.00000 0.00005 0.00005 1.75299 D1 3.12612 0.00000 0.00000 0.00027 0.00027 3.12640 D2 -1.02330 0.00000 0.00000 0.00022 0.00022 -1.02307 D3 1.01492 0.00000 0.00000 0.00029 0.00029 1.01521 D4 -1.05335 0.00000 0.00000 0.00030 0.00030 -1.05304 D5 1.08042 0.00000 0.00000 0.00025 0.00025 1.08067 D6 3.11864 0.00000 0.00000 0.00032 0.00032 3.11895 D7 1.02183 0.00000 0.00000 0.00027 0.00027 1.02210 D8 -3.12760 0.00000 0.00000 0.00022 0.00022 -3.12737 D9 -1.08937 0.00000 0.00000 0.00028 0.00028 -1.08909 D10 2.62524 0.00000 0.00000 -0.00001 -0.00001 2.62523 D11 0.66028 0.00000 0.00000 0.00008 0.00008 0.66036 D12 -1.69927 0.00000 0.00000 0.00001 0.00001 -1.69926 D13 -1.48386 0.00000 0.00000 -0.00007 -0.00007 -1.48393 D14 2.83436 0.00000 0.00000 0.00002 0.00002 2.83438 D15 0.47481 0.00000 0.00000 -0.00005 -0.00005 0.47476 D16 0.52751 0.00000 0.00000 -0.00007 -0.00007 0.52744 D17 -1.43745 0.00000 0.00000 0.00002 0.00002 -1.43744 D18 2.48618 0.00000 0.00000 -0.00005 -0.00005 2.48613 D19 -2.96430 0.00000 0.00000 -0.00006 -0.00006 -2.96436 D20 1.19346 0.00000 0.00000 -0.00001 -0.00001 1.19345 D21 -0.77783 0.00000 0.00000 0.00002 0.00002 -0.77780 D22 -0.16337 0.00000 0.00000 0.00014 0.00014 -0.16323 D23 1.96208 0.00000 0.00000 0.00020 0.00020 1.96228 D24 -2.02280 0.00000 0.00000 0.00015 0.00015 -2.02265 D25 -1.08784 0.00000 0.00000 0.00004 0.00004 -1.08780 D26 -3.08657 0.00000 0.00000 0.00004 0.00004 -3.08653 D27 1.06048 0.00000 0.00000 0.00011 0.00011 1.06059 D28 -2.83080 0.00000 0.00000 0.00005 0.00005 -2.83075 D29 1.45365 0.00000 0.00000 0.00006 0.00006 1.45371 D30 -0.68248 0.00000 0.00000 0.00012 0.00012 -0.68236 D31 1.19599 0.00000 0.00000 0.00010 0.00010 1.19610 D32 -0.80274 0.00000 0.00000 0.00011 0.00011 -0.80263 D33 -2.93887 0.00000 0.00000 0.00017 0.00017 -2.93870 D34 -3.11951 0.00000 0.00000 0.00039 0.00039 -3.11912 D35 -1.47597 0.00000 0.00000 0.00040 0.00040 -1.47557 D36 0.76847 0.00000 0.00000 0.00030 0.00030 0.76877 D37 -0.28360 0.00000 0.00000 -0.00014 -0.00014 -0.28374 D38 1.00747 0.00000 0.00000 0.00030 0.00030 1.00777 D39 3.09395 0.00000 0.00000 0.00028 0.00028 3.09422 D40 -1.08433 0.00000 0.00000 0.00029 0.00029 -1.08404 D41 3.12914 0.00000 0.00000 0.00036 0.00036 3.12950 D42 -1.06757 0.00000 0.00000 0.00033 0.00033 -1.06723 D43 1.03734 0.00000 0.00000 0.00035 0.00035 1.03769 D44 -1.11312 0.00000 0.00000 0.00035 0.00035 -1.11277 D45 0.97336 0.00000 0.00000 0.00033 0.00033 0.97368 D46 3.07826 0.00000 0.00000 0.00035 0.00035 3.07861 D47 0.61101 0.00000 0.00000 0.00005 0.00005 0.61106 D48 1.98641 0.00000 0.00000 -0.00135 -0.00135 1.98506 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001585 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-3.628849D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.51 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5453 -DE/DX = 0.0 ! ! R7 R(5,16) 1.417 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3137 -DE/DX = 0.0 ! ! R9 R(7,9) 1.508 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3794 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2759 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0959 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0879 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3951 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9632 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4233 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8198 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6023 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.5872 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3259 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4898 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9469 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8915 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.05 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.4487 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.3735 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.5422 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.1193 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.7412 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.439 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.1721 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5372 -DE/DX = 0.0 ! ! A17 A(8,7,19) 111.9595 -DE/DX = 0.0 ! ! A18 A(9,7,19) 116.5115 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.0244 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.6365 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.0363 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.3408 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.3942 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.4364 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.6628 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.8149 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.7295 -DE/DX = 0.0 ! ! A28 A(9,12,15) 112.3835 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.296 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.1511 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3326 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.1488 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.5037 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.4677 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.4359 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 179.1137 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.6307 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 58.1507 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -60.3523 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.9032 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 178.6847 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 58.5464 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.198 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -62.4166 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 150.4151 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 37.8311 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -97.3612 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -85.0191 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 162.3968 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 27.2045 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 30.224 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -82.3601 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 142.4476 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -169.8417 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 68.3803 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -44.5661 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -9.3604 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 112.4189 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -115.8978 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -62.3287 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -176.8475 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 60.7611 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -162.1931 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 83.2881 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -39.1034 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 68.5252 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -45.9936 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -168.385 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -178.7348 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -84.5668 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 44.0304 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -16.2491 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.7237 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 177.2701 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -62.1277 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 179.2866 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -61.167 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 59.4351 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -63.7772 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 55.7692 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 176.3714 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.0085 -DE/DX = 0.0 ! ! D48 D(7,19,20,18) 113.8128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485652 -0.633140 1.660633 2 1 0 1.701260 0.419610 1.833540 3 1 0 0.801592 -0.983238 2.432895 4 1 0 2.413776 -1.196097 1.744613 5 6 0 0.868129 -0.857759 0.301086 6 1 0 0.670507 -1.921324 0.132970 7 6 0 -0.453227 -0.115958 -0.001837 8 1 0 -0.098991 -0.109401 -1.266829 9 6 0 -0.670229 1.291499 0.494066 10 1 0 -0.643639 1.265433 1.589367 11 1 0 -1.678014 1.594003 0.218562 12 6 0 0.334259 2.307564 -0.038907 13 1 0 0.321869 2.329525 -1.128107 14 1 0 0.080378 3.301665 0.325967 15 1 0 1.353764 2.081264 0.265824 16 8 0 1.745379 -0.374449 -0.701238 17 8 0 0.983569 -0.414336 -1.869320 18 1 0 -3.016708 -0.996673 -0.777021 19 8 0 -1.466210 -1.018996 0.245501 20 8 0 -2.744384 -0.455792 -0.028014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088424 0.000000 3 H 1.089447 1.771048 0.000000 4 H 1.088756 1.768077 1.765837 0.000000 5 C 1.510019 2.161989 2.136535 2.141791 0.000000 6 H 2.158155 3.071541 2.487337 2.482405 1.094755 7 C 2.605865 2.880496 2.873093 3.526542 1.545319 8 H 3.369782 3.623954 3.906738 4.069852 1.988396 9 C 3.116559 2.859781 3.331628 4.154888 2.650113 10 H 2.853688 2.504713 2.802990 3.928234 2.907414 11 H 4.128985 3.925156 4.206410 5.182301 3.535646 12 C 3.586347 2.989837 4.142171 4.447582 3.227985 13 H 4.231884 3.784421 4.887255 5.005857 3.535501 14 H 4.386208 3.634044 4.829046 5.261860 4.233436 15 H 3.054648 2.310753 3.793713 3.748538 2.979084 16 O 2.390149 2.656610 3.329286 2.665342 1.416971 17 O 3.572188 3.862863 4.343479 3.964486 2.218245 18 H 5.132792 5.574954 4.988302 5.990707 4.034051 19 O 3.296205 3.824176 3.151015 4.163291 2.340561 20 O 4.558090 4.898517 4.348358 5.504260 3.649676 6 7 8 9 10 6 H 0.000000 7 C 2.130797 0.000000 8 H 2.415498 1.313670 0.000000 9 C 3.500028 1.507961 2.321548 0.000000 10 H 3.742124 2.115758 3.216312 1.095934 0.000000 11 H 4.228523 2.114864 2.757043 1.087677 1.748427 12 C 4.245716 2.548523 2.745400 1.524941 2.166471 13 H 4.447649 2.801721 2.478855 2.166379 3.073948 14 H 5.259764 3.474527 3.768891 2.152309 2.503321 15 H 4.062659 2.857384 3.042784 2.184576 2.531198 16 O 2.060115 2.321604 1.947266 3.168485 3.693709 17 O 2.525507 2.375058 1.275899 3.351196 4.175158 18 H 3.908787 2.819220 3.088727 3.515303 4.043312 19 O 2.322158 1.379416 2.232441 2.456371 2.775106 20 O 3.719568 2.316371 2.941556 2.761831 3.160960 11 12 13 14 15 11 H 0.000000 12 C 2.150512 0.000000 13 H 2.520722 1.089491 0.000000 14 H 2.453485 1.088956 1.765702 0.000000 15 H 3.071048 1.087871 1.751994 1.764797 0.000000 16 O 4.054683 3.102118 3.085461 4.164276 2.668164 17 O 3.934044 3.343764 2.918221 4.409501 3.305132 18 H 3.081378 4.763588 4.725774 5.411490 5.446305 19 O 2.621708 3.793228 4.036907 4.589828 4.190976 20 O 2.323705 4.136943 4.286035 4.714135 4.828852 16 17 18 19 20 16 O 0.000000 17 O 1.395120 0.000000 18 H 4.803163 4.187415 0.000000 19 O 3.409700 3.292339 1.857443 0.000000 20 O 4.540685 4.158096 0.963184 1.423285 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.432499 -0.665185 -1.685423 2 1 0 -1.681106 0.380873 -1.854609 3 1 0 -0.719171 -0.984123 -2.444592 4 1 0 -2.338055 -1.259554 -1.795338 5 6 0 -0.838458 -0.880245 -0.313920 6 1 0 -0.607331 -1.937698 -0.150026 7 6 0 0.448710 -0.095334 0.025383 8 1 0 0.065844 -0.112584 1.281904 9 6 0 0.627160 1.323272 -0.453846 10 1 0 0.626371 1.306148 -1.549646 11 1 0 1.617141 1.658427 -0.152767 12 6 0 -0.424361 2.298661 0.064194 13 1 0 -0.437477 2.311239 1.153533 14 1 0 -0.197466 3.304294 -0.286585 15 1 0 -1.428075 2.039511 -0.265749 16 8 0 -1.754723 -0.437025 0.671890 17 8 0 -1.018690 -0.460692 1.856818 18 1 0 3.023391 -0.892581 0.852075 19 8 0 1.498251 -0.960043 -0.205986 20 8 0 2.749239 -0.354861 0.101461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8462361 1.2370237 1.1382022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35674 -19.33747 -19.31652 -19.30476 -10.37343 Alpha occ. eigenvalues -- -10.35980 -10.30078 -10.29277 -10.27931 -1.27617 Alpha occ. eigenvalues -- -1.24540 -1.06168 -0.98411 -0.90257 -0.85467 Alpha occ. eigenvalues -- -0.79580 -0.74335 -0.67715 -0.65717 -0.62195 Alpha occ. eigenvalues -- -0.61450 -0.58109 -0.56224 -0.54291 -0.52802 Alpha occ. eigenvalues -- -0.50801 -0.49476 -0.49055 -0.47926 -0.46356 Alpha occ. eigenvalues -- -0.44812 -0.44137 -0.43237 -0.41426 -0.40091 Alpha occ. eigenvalues -- -0.33677 -0.31094 Alpha virt. eigenvalues -- 0.02642 0.03300 0.03633 0.04508 0.05105 Alpha virt. eigenvalues -- 0.05567 0.05937 0.06373 0.07106 0.07733 Alpha virt. eigenvalues -- 0.08233 0.08358 0.09939 0.10848 0.11199 Alpha virt. eigenvalues -- 0.11522 0.11755 0.12174 0.12605 0.12958 Alpha virt. eigenvalues -- 0.13156 0.13635 0.14484 0.14922 0.15122 Alpha virt. eigenvalues -- 0.15481 0.16142 0.17142 0.17474 0.18032 Alpha virt. eigenvalues -- 0.18552 0.18756 0.19300 0.19487 0.20073 Alpha virt. eigenvalues -- 0.21076 0.21254 0.21458 0.22755 0.23729 Alpha virt. eigenvalues -- 0.24051 0.24385 0.24575 0.25477 0.25761 Alpha virt. eigenvalues -- 0.26258 0.26455 0.27232 0.27936 0.28061 Alpha virt. eigenvalues -- 0.28412 0.28692 0.29683 0.30121 0.30815 Alpha virt. eigenvalues -- 0.31032 0.31621 0.32390 0.32682 0.33681 Alpha virt. eigenvalues -- 0.34472 0.34524 0.35210 0.35455 0.35854 Alpha virt. eigenvalues -- 0.36628 0.36856 0.37452 0.37455 0.37987 Alpha virt. eigenvalues -- 0.38352 0.38995 0.39402 0.39673 0.40212 Alpha virt. eigenvalues -- 0.40896 0.41283 0.41412 0.42086 0.42417 Alpha virt. eigenvalues -- 0.42822 0.43693 0.43806 0.44799 0.44896 Alpha virt. eigenvalues -- 0.46107 0.46597 0.47007 0.47216 0.48481 Alpha virt. eigenvalues -- 0.48867 0.49277 0.49709 0.50287 0.50699 Alpha virt. eigenvalues -- 0.50875 0.51194 0.51571 0.52840 0.53911 Alpha virt. eigenvalues -- 0.54378 0.54571 0.55377 0.55820 0.56727 Alpha virt. eigenvalues -- 0.57422 0.57580 0.58059 0.58229 0.59163 Alpha virt. eigenvalues -- 0.59773 0.60338 0.61111 0.61627 0.62397 Alpha virt. eigenvalues -- 0.63051 0.63288 0.63746 0.65025 0.65786 Alpha virt. eigenvalues -- 0.66503 0.66625 0.67485 0.67527 0.68702 Alpha virt. eigenvalues -- 0.70509 0.71602 0.72243 0.72757 0.73129 Alpha virt. eigenvalues -- 0.73843 0.74777 0.75484 0.76299 0.76704 Alpha virt. eigenvalues -- 0.77144 0.77658 0.79153 0.79261 0.80313 Alpha virt. eigenvalues -- 0.81102 0.81949 0.82292 0.82826 0.83689 Alpha virt. eigenvalues -- 0.84549 0.85348 0.85926 0.86411 0.86779 Alpha virt. eigenvalues -- 0.86996 0.87808 0.88347 0.89142 0.89289 Alpha virt. eigenvalues -- 0.90561 0.91151 0.91719 0.92372 0.92916 Alpha virt. eigenvalues -- 0.92949 0.93366 0.94615 0.94635 0.95499 Alpha virt. eigenvalues -- 0.97121 0.98114 0.98168 0.98610 0.99102 Alpha virt. eigenvalues -- 0.99445 1.00591 1.01490 1.01577 1.01942 Alpha virt. eigenvalues -- 1.03005 1.03432 1.03945 1.04938 1.05701 Alpha virt. eigenvalues -- 1.06051 1.06657 1.07232 1.08576 1.08980 Alpha virt. eigenvalues -- 1.09172 1.09795 1.10192 1.10794 1.12574 Alpha virt. eigenvalues -- 1.13476 1.14066 1.15006 1.15447 1.16017 Alpha virt. eigenvalues -- 1.16300 1.17264 1.17931 1.18631 1.19582 Alpha virt. eigenvalues -- 1.20307 1.21333 1.21669 1.22817 1.23456 Alpha virt. eigenvalues -- 1.24205 1.24477 1.25008 1.25390 1.26866 Alpha virt. eigenvalues -- 1.27282 1.28340 1.28954 1.30955 1.31834 Alpha virt. eigenvalues -- 1.32194 1.33646 1.34571 1.34919 1.36223 Alpha virt. eigenvalues -- 1.36621 1.37542 1.38380 1.38857 1.40245 Alpha virt. eigenvalues -- 1.40487 1.40738 1.41811 1.42487 1.43722 Alpha virt. eigenvalues -- 1.44441 1.44967 1.45982 1.47001 1.48563 Alpha virt. eigenvalues -- 1.49157 1.49491 1.50140 1.51274 1.51827 Alpha virt. eigenvalues -- 1.52714 1.53212 1.53946 1.54477 1.55301 Alpha virt. eigenvalues -- 1.55853 1.56581 1.58068 1.59237 1.59650 Alpha virt. eigenvalues -- 1.60083 1.60470 1.60948 1.61403 1.62423 Alpha virt. eigenvalues -- 1.63125 1.63838 1.64983 1.65384 1.66638 Alpha virt. eigenvalues -- 1.66871 1.67508 1.68666 1.69203 1.69634 Alpha virt. eigenvalues -- 1.71304 1.72063 1.72371 1.72860 1.73972 Alpha virt. eigenvalues -- 1.74205 1.74515 1.74810 1.75390 1.76497 Alpha virt. eigenvalues -- 1.78908 1.79065 1.80441 1.80755 1.81874 Alpha virt. eigenvalues -- 1.82804 1.84568 1.85060 1.85831 1.87209 Alpha virt. eigenvalues -- 1.87671 1.89140 1.89885 1.90208 1.91404 Alpha virt. eigenvalues -- 1.92464 1.93647 1.94142 1.94806 1.96430 Alpha virt. eigenvalues -- 1.96890 1.97489 1.99046 2.00482 2.02139 Alpha virt. eigenvalues -- 2.02225 2.03969 2.04231 2.05128 2.06592 Alpha virt. eigenvalues -- 2.07883 2.08952 2.09660 2.10867 2.11839 Alpha virt. eigenvalues -- 2.13319 2.14735 2.15922 2.16559 2.17455 Alpha virt. eigenvalues -- 2.18323 2.19148 2.19700 2.21790 2.22684 Alpha virt. eigenvalues -- 2.23030 2.24596 2.26087 2.28294 2.28645 Alpha virt. eigenvalues -- 2.29102 2.30478 2.31053 2.32688 2.33388 Alpha virt. eigenvalues -- 2.34542 2.35944 2.36078 2.37963 2.38140 Alpha virt. eigenvalues -- 2.39630 2.40750 2.42167 2.43029 2.45002 Alpha virt. eigenvalues -- 2.46973 2.48855 2.50113 2.50885 2.51945 Alpha virt. eigenvalues -- 2.54019 2.56638 2.57668 2.58488 2.60779 Alpha virt. eigenvalues -- 2.61719 2.64661 2.66619 2.68131 2.68556 Alpha virt. eigenvalues -- 2.69939 2.72108 2.72860 2.74188 2.75755 Alpha virt. eigenvalues -- 2.77902 2.79342 2.80950 2.83985 2.85003 Alpha virt. eigenvalues -- 2.86802 2.87631 2.90376 2.91255 2.94460 Alpha virt. eigenvalues -- 2.95801 2.96641 2.98266 3.01100 3.03572 Alpha virt. eigenvalues -- 3.06042 3.06561 3.09505 3.13482 3.15323 Alpha virt. eigenvalues -- 3.16954 3.19211 3.20356 3.20552 3.22809 Alpha virt. eigenvalues -- 3.24454 3.25235 3.25802 3.26933 3.28758 Alpha virt. eigenvalues -- 3.30109 3.31992 3.33782 3.36292 3.37844 Alpha virt. eigenvalues -- 3.38529 3.39119 3.40905 3.42290 3.43162 Alpha virt. eigenvalues -- 3.45079 3.46369 3.47745 3.48274 3.50894 Alpha virt. eigenvalues -- 3.51260 3.51833 3.53423 3.54250 3.55092 Alpha virt. eigenvalues -- 3.56338 3.58216 3.59765 3.61743 3.62438 Alpha virt. eigenvalues -- 3.64866 3.66454 3.67110 3.68332 3.68659 Alpha virt. eigenvalues -- 3.69608 3.71305 3.72262 3.74123 3.74507 Alpha virt. eigenvalues -- 3.75299 3.77009 3.78573 3.79886 3.80707 Alpha virt. eigenvalues -- 3.82063 3.83010 3.84441 3.85943 3.87550 Alpha virt. eigenvalues -- 3.87827 3.88926 3.91152 3.94144 3.95346 Alpha virt. eigenvalues -- 3.95589 3.97156 3.98654 3.99895 4.01104 Alpha virt. eigenvalues -- 4.01823 4.03216 4.04762 4.05643 4.06505 Alpha virt. eigenvalues -- 4.08614 4.08926 4.09767 4.11750 4.13587 Alpha virt. eigenvalues -- 4.14700 4.15947 4.17419 4.20102 4.21333 Alpha virt. eigenvalues -- 4.22236 4.23762 4.26486 4.28043 4.28274 Alpha virt. eigenvalues -- 4.29586 4.31648 4.32966 4.34859 4.35915 Alpha virt. eigenvalues -- 4.37003 4.39778 4.40689 4.41865 4.42075 Alpha virt. eigenvalues -- 4.44532 4.45715 4.45915 4.47133 4.48196 Alpha virt. eigenvalues -- 4.52032 4.53171 4.53373 4.57469 4.58214 Alpha virt. eigenvalues -- 4.59313 4.60029 4.63093 4.64656 4.64914 Alpha virt. eigenvalues -- 4.66045 4.67714 4.68166 4.69198 4.72088 Alpha virt. eigenvalues -- 4.72619 4.74080 4.75684 4.80081 4.81371 Alpha virt. eigenvalues -- 4.82784 4.83569 4.86032 4.87549 4.88857 Alpha virt. eigenvalues -- 4.90512 4.92050 4.94019 4.95516 4.96811 Alpha virt. eigenvalues -- 4.98062 4.99521 5.01124 5.02628 5.03464 Alpha virt. eigenvalues -- 5.05179 5.06991 5.08658 5.09580 5.12230 Alpha virt. eigenvalues -- 5.13225 5.14867 5.15604 5.18017 5.19776 Alpha virt. eigenvalues -- 5.19954 5.22506 5.24207 5.27144 5.27611 Alpha virt. eigenvalues -- 5.28638 5.30313 5.31771 5.34410 5.38393 Alpha virt. eigenvalues -- 5.41331 5.42444 5.43825 5.47452 5.48088 Alpha virt. eigenvalues -- 5.49921 5.51319 5.54894 5.57294 5.60385 Alpha virt. eigenvalues -- 5.62244 5.66247 5.69145 5.70776 5.73354 Alpha virt. eigenvalues -- 5.77268 5.79264 5.87760 5.88661 5.92742 Alpha virt. eigenvalues -- 5.94446 5.97013 5.98571 6.00189 6.02209 Alpha virt. eigenvalues -- 6.04105 6.06419 6.08389 6.11122 6.15189 Alpha virt. eigenvalues -- 6.16853 6.24085 6.26427 6.28704 6.31960 Alpha virt. eigenvalues -- 6.35966 6.42681 6.44671 6.48551 6.51226 Alpha virt. eigenvalues -- 6.54802 6.56381 6.56776 6.58362 6.60961 Alpha virt. eigenvalues -- 6.62325 6.63819 6.67304 6.68368 6.70334 Alpha virt. eigenvalues -- 6.72886 6.75834 6.77511 6.80252 6.84388 Alpha virt. eigenvalues -- 6.87962 6.89991 6.92161 6.94852 6.96604 Alpha virt. eigenvalues -- 6.98773 6.99697 7.03579 7.04085 7.07366 Alpha virt. eigenvalues -- 7.08658 7.11615 7.14773 7.19299 7.22594 Alpha virt. eigenvalues -- 7.23662 7.30968 7.35733 7.37147 7.44316 Alpha virt. eigenvalues -- 7.46914 7.55936 7.60991 7.65647 7.73674 Alpha virt. eigenvalues -- 7.84038 7.92018 8.00634 8.23170 8.36458 Alpha virt. eigenvalues -- 8.43551 14.15750 15.09547 15.39819 15.71723 Alpha virt. eigenvalues -- 17.11162 17.72665 18.17344 18.86332 19.23746 Beta occ. eigenvalues -- -19.35374 -19.33732 -19.31529 -19.29299 -10.36722 Beta occ. eigenvalues -- -10.35987 -10.30062 -10.29269 -10.27929 -1.27132 Beta occ. eigenvalues -- -1.23273 -1.05642 -0.96497 -0.89626 -0.84995 Beta occ. eigenvalues -- -0.78754 -0.74057 -0.67126 -0.64362 -0.61709 Beta occ. eigenvalues -- -0.60368 -0.57211 -0.55388 -0.53812 -0.52280 Beta occ. eigenvalues -- -0.49807 -0.49050 -0.48493 -0.47009 -0.46088 Beta occ. eigenvalues -- -0.44269 -0.42599 -0.42024 -0.40865 -0.38409 Beta occ. eigenvalues -- -0.31940 Beta virt. eigenvalues -- -0.05185 0.02764 0.03392 0.03670 0.04628 Beta virt. eigenvalues -- 0.05149 0.05618 0.05989 0.06493 0.07188 Beta virt. eigenvalues -- 0.07810 0.08407 0.08559 0.10070 0.10954 Beta virt. eigenvalues -- 0.11298 0.11595 0.11853 0.12237 0.12694 Beta virt. eigenvalues -- 0.13032 0.13337 0.13908 0.14547 0.15063 Beta virt. eigenvalues -- 0.15272 0.15555 0.16239 0.17253 0.17589 Beta virt. eigenvalues -- 0.18148 0.18627 0.18846 0.19373 0.19687 Beta virt. eigenvalues -- 0.20413 0.21262 0.21362 0.21780 0.22904 Beta virt. eigenvalues -- 0.24036 0.24167 0.24552 0.24763 0.25647 Beta virt. eigenvalues -- 0.25856 0.26358 0.26974 0.27469 0.28055 Beta virt. eigenvalues -- 0.28230 0.28600 0.28859 0.29929 0.30346 Beta virt. eigenvalues -- 0.31111 0.31235 0.31778 0.32515 0.32770 Beta virt. eigenvalues -- 0.33814 0.34556 0.34806 0.35308 0.35705 Beta virt. eigenvalues -- 0.35942 0.36692 0.37077 0.37517 0.37573 Beta virt. eigenvalues -- 0.38099 0.38410 0.39067 0.39603 0.39856 Beta virt. eigenvalues -- 0.40304 0.41035 0.41446 0.41613 0.42196 Beta virt. eigenvalues -- 0.42481 0.42956 0.43884 0.43934 0.44935 Beta virt. eigenvalues -- 0.45095 0.46142 0.46686 0.47094 0.47320 Beta virt. eigenvalues -- 0.48546 0.49011 0.49362 0.49945 0.50348 Beta virt. eigenvalues -- 0.50837 0.50966 0.51291 0.51654 0.52925 Beta virt. eigenvalues -- 0.54042 0.54477 0.54779 0.55521 0.55956 Beta virt. eigenvalues -- 0.56842 0.57478 0.57657 0.58165 0.58322 Beta virt. eigenvalues -- 0.59273 0.59899 0.60411 0.61266 0.61774 Beta virt. eigenvalues -- 0.62499 0.63176 0.63362 0.63849 0.65097 Beta virt. eigenvalues -- 0.65872 0.66636 0.66681 0.67532 0.67689 Beta virt. eigenvalues -- 0.68827 0.70630 0.71866 0.72343 0.72864 Beta virt. eigenvalues -- 0.73182 0.73915 0.74838 0.75552 0.76339 Beta virt. eigenvalues -- 0.76859 0.77203 0.77722 0.79212 0.79338 Beta virt. eigenvalues -- 0.80402 0.81202 0.82001 0.82393 0.82870 Beta virt. eigenvalues -- 0.83776 0.84619 0.85459 0.86001 0.86476 Beta virt. eigenvalues -- 0.86868 0.87111 0.87899 0.88442 0.89278 Beta virt. eigenvalues -- 0.89382 0.90724 0.91302 0.91804 0.92448 Beta virt. eigenvalues -- 0.92963 0.93005 0.93409 0.94675 0.94797 Beta virt. eigenvalues -- 0.95694 0.97162 0.98235 0.98293 0.98700 Beta virt. eigenvalues -- 0.99228 0.99637 1.00682 1.01610 1.01690 Beta virt. eigenvalues -- 1.02058 1.03051 1.03533 1.03967 1.05001 Beta virt. eigenvalues -- 1.05858 1.06172 1.06761 1.07302 1.08621 Beta virt. eigenvalues -- 1.09131 1.09185 1.09864 1.10362 1.10935 Beta virt. eigenvalues -- 1.12627 1.13622 1.14198 1.15093 1.15497 Beta virt. eigenvalues -- 1.16095 1.16377 1.17331 1.18085 1.18685 Beta virt. eigenvalues -- 1.19723 1.20382 1.21421 1.21766 1.22898 Beta virt. eigenvalues -- 1.23537 1.24248 1.24522 1.25079 1.25441 Beta virt. eigenvalues -- 1.26915 1.27351 1.28427 1.29026 1.31061 Beta virt. eigenvalues -- 1.31910 1.32280 1.33739 1.34655 1.34992 Beta virt. eigenvalues -- 1.36304 1.36683 1.37612 1.38449 1.39030 Beta virt. eigenvalues -- 1.40328 1.40570 1.40860 1.41883 1.42585 Beta virt. eigenvalues -- 1.43783 1.44538 1.45045 1.46084 1.47105 Beta virt. eigenvalues -- 1.48710 1.49256 1.49666 1.50308 1.51393 Beta virt. eigenvalues -- 1.51966 1.52796 1.53317 1.54164 1.54575 Beta virt. eigenvalues -- 1.55386 1.55923 1.56761 1.58220 1.59289 Beta virt. eigenvalues -- 1.59789 1.60176 1.60626 1.61100 1.61538 Beta virt. eigenvalues -- 1.62561 1.63200 1.63905 1.65183 1.65533 Beta virt. eigenvalues -- 1.66777 1.67000 1.67629 1.68771 1.69261 Beta virt. eigenvalues -- 1.69739 1.71431 1.72251 1.72502 1.72987 Beta virt. eigenvalues -- 1.74185 1.74357 1.74624 1.74949 1.75582 Beta virt. eigenvalues -- 1.76576 1.78991 1.79293 1.80728 1.81052 Beta virt. eigenvalues -- 1.82075 1.82958 1.84616 1.85284 1.85946 Beta virt. eigenvalues -- 1.87343 1.87815 1.89285 1.89947 1.90352 Beta virt. eigenvalues -- 1.91547 1.92696 1.93809 1.94369 1.94870 Beta virt. eigenvalues -- 1.96700 1.97131 1.97579 1.99314 2.00765 Beta virt. eigenvalues -- 2.02302 2.02359 2.04202 2.04533 2.05276 Beta virt. eigenvalues -- 2.06780 2.08124 2.09139 2.09769 2.11044 Beta virt. eigenvalues -- 2.11962 2.13448 2.14866 2.16045 2.16674 Beta virt. eigenvalues -- 2.17565 2.18457 2.19318 2.19862 2.21983 Beta virt. eigenvalues -- 2.22831 2.23254 2.24754 2.26292 2.28552 Beta virt. eigenvalues -- 2.28955 2.29272 2.30622 2.31298 2.33100 Beta virt. eigenvalues -- 2.33508 2.34688 2.36136 2.36388 2.38215 Beta virt. eigenvalues -- 2.38524 2.40047 2.41004 2.42435 2.43201 Beta virt. eigenvalues -- 2.45383 2.47161 2.49182 2.50347 2.51175 Beta virt. eigenvalues -- 2.52250 2.54203 2.56930 2.57913 2.58779 Beta virt. eigenvalues -- 2.61157 2.61970 2.64882 2.66922 2.68357 Beta virt. eigenvalues -- 2.68764 2.70122 2.72286 2.73145 2.74449 Beta virt. eigenvalues -- 2.76115 2.78164 2.79623 2.81210 2.84218 Beta virt. eigenvalues -- 2.85230 2.87090 2.87902 2.90556 2.91507 Beta virt. eigenvalues -- 2.94660 2.96180 2.97314 2.98521 3.01602 Beta virt. eigenvalues -- 3.03934 3.06377 3.07009 3.09819 3.13654 Beta virt. eigenvalues -- 3.15541 3.17235 3.19524 3.20616 3.20907 Beta virt. eigenvalues -- 3.23063 3.24625 3.25467 3.26185 3.27268 Beta virt. eigenvalues -- 3.29103 3.30347 3.32297 3.34111 3.36575 Beta virt. eigenvalues -- 3.38146 3.38727 3.39483 3.41092 3.42450 Beta virt. eigenvalues -- 3.43429 3.45272 3.46520 3.48182 3.48398 Beta virt. eigenvalues -- 3.51224 3.51543 3.51983 3.53856 3.54636 Beta virt. eigenvalues -- 3.55408 3.56633 3.58523 3.59890 3.61943 Beta virt. eigenvalues -- 3.62991 3.64985 3.66687 3.67291 3.68568 Beta virt. eigenvalues -- 3.68894 3.69929 3.71549 3.72414 3.74401 Beta virt. eigenvalues -- 3.74669 3.75497 3.77145 3.78776 3.79983 Beta virt. eigenvalues -- 3.80867 3.82442 3.83216 3.84775 3.86261 Beta virt. eigenvalues -- 3.87881 3.88077 3.89162 3.91657 3.94481 Beta virt. eigenvalues -- 3.95499 3.96080 3.97419 3.99089 4.00147 Beta virt. eigenvalues -- 4.01346 4.02139 4.03550 4.04950 4.05933 Beta virt. eigenvalues -- 4.06727 4.08819 4.09247 4.10205 4.11959 Beta virt. eigenvalues -- 4.13827 4.15106 4.16205 4.17709 4.20543 Beta virt. eigenvalues -- 4.21568 4.22660 4.23928 4.26651 4.28269 Beta virt. eigenvalues -- 4.28676 4.29914 4.31759 4.33339 4.34996 Beta virt. eigenvalues -- 4.36135 4.37756 4.39996 4.41021 4.42098 Beta virt. eigenvalues -- 4.42364 4.44785 4.46078 4.46178 4.47280 Beta virt. eigenvalues -- 4.48454 4.52331 4.53394 4.53635 4.57703 Beta virt. eigenvalues -- 4.58380 4.59649 4.60257 4.63179 4.64848 Beta virt. eigenvalues -- 4.65094 4.66295 4.67899 4.68389 4.69453 Beta virt. eigenvalues -- 4.72254 4.72758 4.74224 4.75880 4.80422 Beta virt. eigenvalues -- 4.81505 4.82942 4.83867 4.86208 4.87739 Beta virt. eigenvalues -- 4.89095 4.90779 4.92396 4.94141 4.95641 Beta virt. eigenvalues -- 4.96978 4.98282 4.99658 5.01384 5.02704 Beta virt. eigenvalues -- 5.03564 5.05372 5.07153 5.08796 5.09667 Beta virt. eigenvalues -- 5.12560 5.13348 5.14985 5.15737 5.18156 Beta virt. eigenvalues -- 5.19892 5.20182 5.22716 5.24289 5.27249 Beta virt. eigenvalues -- 5.27847 5.28818 5.30399 5.31965 5.34587 Beta virt. eigenvalues -- 5.38588 5.41584 5.42565 5.43969 5.47652 Beta virt. eigenvalues -- 5.48511 5.50035 5.51437 5.55082 5.57406 Beta virt. eigenvalues -- 5.60658 5.62375 5.66386 5.69548 5.71019 Beta virt. eigenvalues -- 5.74010 5.77412 5.79473 5.88375 5.88856 Beta virt. eigenvalues -- 5.92815 5.95061 5.97160 5.98943 6.00367 Beta virt. eigenvalues -- 6.02480 6.04240 6.06576 6.08577 6.11573 Beta virt. eigenvalues -- 6.15676 6.17084 6.24358 6.27169 6.29285 Beta virt. eigenvalues -- 6.32459 6.36253 6.42784 6.45472 6.48931 Beta virt. eigenvalues -- 6.51373 6.55062 6.56531 6.57577 6.58648 Beta virt. eigenvalues -- 6.61735 6.63108 6.64708 6.68564 6.68916 Beta virt. eigenvalues -- 6.70960 6.73416 6.76498 6.78667 6.80690 Beta virt. eigenvalues -- 6.85030 6.88220 6.90388 6.93312 6.95052 Beta virt. eigenvalues -- 6.97135 6.99159 7.00585 7.04480 7.05519 Beta virt. eigenvalues -- 7.07892 7.10874 7.12206 7.16219 7.20994 Beta virt. eigenvalues -- 7.23455 7.24441 7.32062 7.36416 7.38009 Beta virt. eigenvalues -- 7.45107 7.47710 7.57393 7.61763 7.66784 Beta virt. eigenvalues -- 7.74744 7.84390 7.93020 8.02467 8.23292 Beta virt. eigenvalues -- 8.36701 8.44058 14.17230 15.09785 15.40000 Beta virt. eigenvalues -- 15.72031 17.11381 17.72702 18.17583 18.86426 Beta virt. eigenvalues -- 19.24185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.144510 0.275499 0.353391 0.545786 -0.242485 -0.119413 2 H 0.275499 0.499154 -0.026311 -0.056368 0.018585 0.026552 3 H 0.353391 -0.026311 0.360768 -0.001901 0.034876 -0.019332 4 H 0.545786 -0.056368 -0.001901 0.501024 -0.105597 -0.042266 5 C -0.242485 0.018585 0.034876 -0.105597 5.803427 0.327836 6 H -0.119413 0.026552 -0.019332 -0.042266 0.327836 0.716157 7 C -0.045645 -0.084338 0.027104 0.030268 -0.186952 -0.273609 8 H 0.009361 0.000342 0.001499 -0.000216 -0.010290 -0.045492 9 C -0.068071 -0.016554 0.001291 0.005171 -0.059059 0.013407 10 H -0.010301 -0.013015 -0.000562 0.003616 -0.019921 -0.004301 11 H 0.021762 0.008827 0.000468 0.000418 -0.068786 0.003133 12 C -0.011918 -0.003450 0.000700 -0.004408 -0.003334 0.013177 13 H -0.002535 -0.000546 -0.000577 0.000563 0.013563 0.001396 14 H 0.001508 -0.003125 0.000335 -0.000625 0.010049 0.000388 15 H 0.009928 0.020820 -0.000958 -0.003302 -0.044045 0.006894 16 O 0.072451 0.023858 0.000105 -0.006477 -0.084281 -0.110148 17 O -0.009226 -0.001195 -0.000527 0.001540 0.045024 0.010529 18 H 0.002182 0.000175 -0.000083 0.000187 -0.006771 -0.002429 19 O 0.035502 0.003088 0.004509 -0.004108 0.064848 0.043498 20 O -0.008940 -0.001193 -0.002135 -0.000034 0.019752 -0.000193 7 8 9 10 11 12 1 C -0.045645 0.009361 -0.068071 -0.010301 0.021762 -0.011918 2 H -0.084338 0.000342 -0.016554 -0.013015 0.008827 -0.003450 3 H 0.027104 0.001499 0.001291 -0.000562 0.000468 0.000700 4 H 0.030268 -0.000216 0.005171 0.003616 0.000418 -0.004408 5 C -0.186952 -0.010290 -0.059059 -0.019921 -0.068786 -0.003334 6 H -0.273609 -0.045492 0.013407 -0.004301 0.003133 0.013177 7 C 7.253273 0.043993 -0.328802 0.012466 -0.209808 0.059209 8 H 0.043993 0.746362 -0.016092 0.000426 -0.029164 -0.037351 9 C -0.328802 -0.016092 5.966721 0.444713 0.424026 -0.076086 10 H 0.012466 0.000426 0.444713 0.477286 -0.015550 0.012762 11 H -0.209808 -0.029164 0.424026 -0.015550 0.734741 -0.127454 12 C 0.059209 -0.037351 -0.076086 0.012762 -0.127454 5.862097 13 H -0.003216 -0.020696 0.016589 0.008808 -0.001598 0.407180 14 H 0.031950 0.005716 -0.098549 -0.029292 -0.052377 0.493263 15 H -0.076233 -0.017419 0.062458 -0.003134 0.023723 0.285963 16 O 0.061234 -0.012747 -0.026941 -0.004087 0.005922 0.003262 17 O -0.230576 0.014542 0.016660 -0.002962 0.010439 -0.004424 18 H 0.008026 0.015746 -0.007310 0.000102 0.008722 -0.001480 19 O -0.587212 0.034961 0.014390 -0.013822 0.039456 0.007178 20 O -0.181781 0.008546 0.087420 0.000898 -0.076034 -0.003971 13 14 15 16 17 18 1 C -0.002535 0.001508 0.009928 0.072451 -0.009226 0.002182 2 H -0.000546 -0.003125 0.020820 0.023858 -0.001195 0.000175 3 H -0.000577 0.000335 -0.000958 0.000105 -0.000527 -0.000083 4 H 0.000563 -0.000625 -0.003302 -0.006477 0.001540 0.000187 5 C 0.013563 0.010049 -0.044045 -0.084281 0.045024 -0.006771 6 H 0.001396 0.000388 0.006894 -0.110148 0.010529 -0.002429 7 C -0.003216 0.031950 -0.076233 0.061234 -0.230576 0.008026 8 H -0.020696 0.005716 -0.017419 -0.012747 0.014542 0.015746 9 C 0.016589 -0.098549 0.062458 -0.026941 0.016660 -0.007310 10 H 0.008808 -0.029292 -0.003134 -0.004087 -0.002962 0.000102 11 H -0.001598 -0.052377 0.023723 0.005922 0.010439 0.008722 12 C 0.407180 0.493263 0.285963 0.003262 -0.004424 -0.001480 13 H 0.374834 -0.014194 0.010609 -0.005727 0.007770 0.000021 14 H -0.014194 0.513943 -0.048885 0.001464 0.001592 -0.000170 15 H 0.010609 -0.048885 0.411982 0.006349 0.017583 -0.000316 16 O -0.005727 0.001464 0.006349 8.772022 -0.224726 -0.000309 17 O 0.007770 0.001592 0.017583 -0.224726 8.862639 0.000131 18 H 0.000021 -0.000170 -0.000316 -0.000309 0.000131 0.644232 19 O 0.001926 -0.001012 0.007860 0.003390 -0.001777 0.023826 20 O -0.001788 0.001316 -0.000398 0.001370 0.006108 0.174626 19 20 1 C 0.035502 -0.008940 2 H 0.003088 -0.001193 3 H 0.004509 -0.002135 4 H -0.004108 -0.000034 5 C 0.064848 0.019752 6 H 0.043498 -0.000193 7 C -0.587212 -0.181781 8 H 0.034961 0.008546 9 C 0.014390 0.087420 10 H -0.013822 0.000898 11 H 0.039456 -0.076034 12 C 0.007178 -0.003971 13 H 0.001926 -0.001788 14 H -0.001012 0.001316 15 H 0.007860 -0.000398 16 O 0.003390 0.001370 17 O -0.001777 0.006108 18 H 0.023826 0.174626 19 O 9.036030 -0.169661 20 O -0.169661 8.418855 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010205 0.000789 -0.012613 0.003506 -0.001832 0.004690 2 H 0.000789 0.002765 -0.006293 0.000243 0.000219 0.004377 3 H -0.012613 -0.006293 0.014094 -0.000382 0.008218 -0.007862 4 H 0.003506 0.000243 -0.000382 0.000160 -0.000479 -0.001831 5 C -0.001832 0.000219 0.008218 -0.000479 0.016113 -0.013974 6 H 0.004690 0.004377 -0.007862 -0.001831 -0.013974 0.044156 7 C -0.006362 -0.004792 0.004750 0.001942 -0.051133 -0.067759 8 H 0.000401 0.000993 -0.001966 -0.000535 0.011269 0.000865 9 C 0.004850 0.001553 0.000100 -0.000111 0.012167 0.003566 10 H -0.002348 -0.001745 0.001590 -0.000009 -0.001040 -0.000534 11 H 0.000417 0.000061 -0.000202 -0.000026 0.003606 0.000506 12 C -0.001708 -0.001359 0.000874 0.000113 -0.000922 -0.001728 13 H -0.000308 -0.000290 0.000184 0.000033 0.000161 -0.000414 14 H -0.000448 -0.000023 -0.000153 -0.000002 0.000748 0.000137 15 H 0.000287 0.000905 -0.000332 -0.000152 -0.002372 0.000479 16 O 0.001871 0.000027 -0.000357 -0.000505 0.000782 0.001787 17 O 0.004210 0.001907 -0.001394 -0.000344 0.017331 0.021088 18 H -0.000201 -0.000068 0.000057 0.000001 -0.000065 -0.000350 19 O -0.000362 -0.000046 0.000515 -0.000150 0.002791 0.008584 20 O 0.000814 0.000405 -0.000764 -0.000052 0.004113 0.002551 7 8 9 10 11 12 1 C -0.006362 0.000401 0.004850 -0.002348 0.000417 -0.001708 2 H -0.004792 0.000993 0.001553 -0.001745 0.000061 -0.001359 3 H 0.004750 -0.001966 0.000100 0.001590 -0.000202 0.000874 4 H 0.001942 -0.000535 -0.000111 -0.000009 -0.000026 0.000113 5 C -0.051133 0.011269 0.012167 -0.001040 0.003606 -0.000922 6 H -0.067759 0.000865 0.003566 -0.000534 0.000506 -0.001728 7 C 1.043672 -0.058130 -0.104674 0.003725 -0.001977 0.025683 8 H -0.058130 -0.079978 0.027666 -0.003609 0.002392 -0.002677 9 C -0.104674 0.027666 0.023545 0.004562 0.000110 -0.007168 10 H 0.003725 -0.003609 0.004562 0.021838 -0.001662 0.003311 11 H -0.001977 0.002392 0.000110 -0.001662 -0.002558 -0.001767 12 C 0.025683 -0.002677 -0.007168 0.003311 -0.001767 0.004015 13 H 0.005437 -0.000123 -0.001568 0.000592 -0.000927 0.000123 14 H -0.002197 0.000256 0.001947 -0.000787 0.001331 -0.000078 15 H -0.000508 -0.000059 0.002246 -0.000547 0.000664 -0.002563 16 O 0.005053 -0.000136 -0.006833 0.001405 -0.001136 0.002895 17 O -0.159277 -0.036366 0.017426 -0.001569 0.003084 -0.007059 18 H 0.006994 -0.001100 -0.001255 0.000146 -0.000310 0.000100 19 O -0.091295 0.012392 0.005368 0.001697 -0.000615 -0.001373 20 O -0.025785 0.004195 0.004841 -0.001791 0.000180 -0.000811 13 14 15 16 17 18 1 C -0.000308 -0.000448 0.000287 0.001871 0.004210 -0.000201 2 H -0.000290 -0.000023 0.000905 0.000027 0.001907 -0.000068 3 H 0.000184 -0.000153 -0.000332 -0.000357 -0.001394 0.000057 4 H 0.000033 -0.000002 -0.000152 -0.000505 -0.000344 0.000001 5 C 0.000161 0.000748 -0.002372 0.000782 0.017331 -0.000065 6 H -0.000414 0.000137 0.000479 0.001787 0.021088 -0.000350 7 C 0.005437 -0.002197 -0.000508 0.005053 -0.159277 0.006994 8 H -0.000123 0.000256 -0.000059 -0.000136 -0.036366 -0.001100 9 C -0.001568 0.001947 0.002246 -0.006833 0.017426 -0.001255 10 H 0.000592 -0.000787 -0.000547 0.001405 -0.001569 0.000146 11 H -0.000927 0.001331 0.000664 -0.001136 0.003084 -0.000310 12 C 0.000123 -0.000078 -0.002563 0.002895 -0.007059 0.000100 13 H 0.002051 0.000475 -0.000939 0.000731 -0.002414 0.000049 14 H 0.000475 -0.002450 -0.001016 0.000072 -0.000236 -0.000018 15 H -0.000939 -0.001016 0.002969 -0.001729 0.002890 0.000012 16 O 0.000731 0.000072 -0.001729 0.058798 -0.036373 0.000061 17 O -0.002414 -0.000236 0.002890 -0.036373 0.616021 -0.000844 18 H 0.000049 -0.000018 0.000012 0.000061 -0.000844 0.001756 19 O -0.000132 -0.000092 0.000039 -0.000035 0.010710 0.000675 20 O -0.000212 0.000175 -0.000091 -0.000372 0.003036 -0.001956 19 20 1 C -0.000362 0.000814 2 H -0.000046 0.000405 3 H 0.000515 -0.000764 4 H -0.000150 -0.000052 5 C 0.002791 0.004113 6 H 0.008584 0.002551 7 C -0.091295 -0.025785 8 H 0.012392 0.004195 9 C 0.005368 0.004841 10 H 0.001697 -0.001791 11 H -0.000615 0.000180 12 C -0.001373 -0.000811 13 H -0.000132 -0.000212 14 H -0.000092 0.000175 15 H 0.000039 -0.000091 16 O -0.000035 -0.000372 17 O 0.010710 0.003036 18 H 0.000675 -0.001956 19 O 0.154784 -0.010094 20 O -0.010094 0.017663 Mulliken charges and spin densities: 1 2 1 C -0.953345 0.005857 2 H 0.329196 -0.000371 3 H 0.267340 -0.001936 4 H 0.136728 0.001417 5 C 0.493559 0.005702 6 H 0.454218 -0.001669 7 C 0.680648 0.523365 8 H 0.307974 -0.124250 9 C -0.355380 -0.011663 10 H 0.155870 0.023227 11 H 0.299133 0.001170 12 C -0.870916 0.007901 13 H 0.207618 0.002508 14 H 0.186705 -0.002357 15 H 0.330521 0.000183 16 O -0.475983 0.026005 17 O -0.519144 0.451824 18 H 0.140891 0.003683 19 O -0.542870 0.093360 20 O -0.272763 -0.003956 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.220081 0.004967 5 C 0.947778 0.004033 7 C 0.680648 0.523365 9 C 0.099624 0.012733 12 C -0.146072 0.008235 16 O -0.475983 0.026005 17 O -0.211171 0.327574 19 O -0.542870 0.093360 20 O -0.131872 -0.000272 Electronic spatial extent (au): = 1261.0756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8987 Y= 0.1834 Z= -1.6517 Tot= 2.5232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4837 YY= -52.6313 ZZ= -56.2972 XY= -1.2242 XZ= 9.1778 YZ= -0.0329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6796 YY= 2.1728 ZZ= -1.4931 XY= -1.2242 XZ= 9.1778 YZ= -0.0329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0456 YYY= -7.6290 ZZZ= -0.7612 XYY= 4.1388 XXY= -10.6648 XXZ= 10.5372 XZZ= 11.1704 YZZ= -2.5474 YYZ= 1.7672 XYZ= -7.5130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -666.3994 YYYY= -485.8896 ZZZZ= -375.2176 XXXY= -31.3771 XXXZ= 51.5023 YYYX= -1.7532 YYYZ= -5.9136 ZZZX= 6.9681 ZZZY= 1.5127 XXYY= -188.3681 XXZZ= -169.8081 YYZZ= -143.5061 XXYZ= -12.8421 YYXZ= 4.9293 ZZXY= -7.1879 N-N= 5.152355912860D+02 E-N=-2.197316535428D+03 KE= 4.949777656499D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00200 2.24663 0.80165 0.74940 2 H(1) -0.00020 -0.87618 -0.31264 -0.29226 3 H(1) 0.00009 0.41061 0.14652 0.13697 4 H(1) 0.00108 4.82360 1.72118 1.60898 5 C(13) -0.01546 -17.38145 -6.20213 -5.79783 6 H(1) 0.00020 0.87598 0.31257 0.29219 7 C(13) 0.04573 51.41150 18.34490 17.14903 8 H(1) -0.01422 -63.58261 -22.68785 -21.20887 9 C(13) 0.00626 7.03187 2.50915 2.34558 10 H(1) 0.01420 63.47761 22.65039 21.17385 11 H(1) 0.00224 10.00197 3.56895 3.33630 12 C(13) 0.00265 2.97508 1.06158 0.99238 13 H(1) 0.00006 0.27603 0.09850 0.09208 14 H(1) -0.00032 -1.42957 -0.51011 -0.47685 15 H(1) -0.00003 -0.12994 -0.04637 -0.04334 16 O(17) 0.04353 -26.38981 -9.41654 -8.80269 17 O(17) 0.04315 -26.15773 -9.33373 -8.72528 18 H(1) 0.00117 5.22796 1.86546 1.74386 19 O(17) 0.02307 -13.98587 -4.99051 -4.66518 20 O(17) 0.02451 -14.85691 -5.30131 -4.95573 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000684 -0.007996 0.007312 2 Atom 0.000614 -0.003008 0.002393 3 Atom -0.002066 -0.003153 0.005219 4 Atom 0.000430 -0.001952 0.001522 5 Atom 0.032204 -0.026439 -0.005765 6 Atom -0.003147 0.005884 -0.002737 7 Atom -0.296863 -0.300697 0.597561 8 Atom 0.028430 -0.093057 0.064627 9 Atom -0.021120 0.015082 0.006038 10 Atom -0.006977 0.001935 0.005042 11 Atom 0.000663 0.005432 -0.006095 12 Atom -0.003587 0.008182 -0.004595 13 Atom -0.004076 0.008414 -0.004338 14 Atom -0.002288 0.004101 -0.001813 15 Atom -0.000489 0.002822 -0.002333 16 Atom -0.064255 0.230431 -0.166176 17 Atom 0.843949 -0.297042 -0.546907 18 Atom 0.006750 -0.003591 -0.003159 19 Atom -0.219279 -0.271610 0.490889 20 Atom -0.020587 -0.005823 0.026410 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000069 0.010397 -0.000071 2 Atom -0.000820 0.004274 -0.001928 3 Atom 0.001145 0.002391 0.002442 4 Atom 0.001833 0.002654 0.001110 5 Atom 0.008478 -0.013039 -0.000518 6 Atom 0.004874 -0.000966 0.006300 7 Atom 0.005328 0.024140 0.049854 8 Atom 0.030400 -0.120200 -0.024981 9 Atom 0.002902 -0.002728 -0.031340 10 Atom 0.000960 -0.001270 -0.004521 11 Atom 0.010102 -0.002164 -0.002262 12 Atom -0.003420 -0.001159 -0.001703 13 Atom -0.001520 -0.001467 0.001380 14 Atom -0.000924 -0.000222 -0.000993 15 Atom -0.004322 0.000693 -0.003365 16 Atom 0.165171 -0.037845 -0.005137 17 Atom 1.156479 -0.919759 -0.573148 18 Atom -0.001662 0.003725 -0.000148 19 Atom 0.048333 -0.225019 -0.141380 20 Atom 0.002091 0.042423 0.022854 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 -1.073 -0.383 -0.358 0.0126 0.9999 -0.0039 1 C(13) Bbb -0.0069 -0.928 -0.331 -0.309 0.8073 -0.0125 -0.5900 Bcc 0.0149 2.001 0.714 0.667 0.5900 -0.0043 0.8074 Baa -0.0038 -2.022 -0.722 -0.675 -0.2954 0.8349 0.4645 2 H(1) Bbb -0.0025 -1.343 -0.479 -0.448 0.7385 0.5080 -0.4434 Bcc 0.0063 3.365 1.201 1.122 0.6061 -0.2121 0.7666 Baa -0.0040 -2.134 -0.761 -0.712 -0.3590 0.9211 -0.1509 3 H(1) Bbb -0.0027 -1.420 -0.507 -0.473 0.8881 0.2874 -0.3586 Bcc 0.0067 3.553 1.268 1.185 0.2869 0.2627 0.9212 Baa -0.0030 -1.589 -0.567 -0.530 -0.5353 0.8376 0.1091 4 H(1) Bbb -0.0014 -0.728 -0.260 -0.243 -0.5639 -0.4505 0.6921 Bcc 0.0043 2.317 0.827 0.773 0.6289 0.3090 0.7135 Baa -0.0277 -3.721 -1.328 -1.241 -0.1543 0.9857 -0.0683 5 C(13) Bbb -0.0096 -1.287 -0.459 -0.429 0.2758 0.1094 0.9550 Bcc 0.0373 5.008 1.787 1.670 0.9488 0.1285 -0.2887 Baa -0.0083 -4.440 -1.584 -1.481 0.5812 -0.4882 0.6511 6 H(1) Bbb -0.0020 -1.088 -0.388 -0.363 0.7619 0.0452 -0.6461 Bcc 0.0104 5.528 1.973 1.844 0.2860 0.8716 0.3982 Baa -0.3055 -40.990 -14.626 -13.673 -0.4488 0.8929 -0.0373 7 C(13) Bbb -0.2955 -39.657 -14.150 -13.228 0.8932 0.4469 -0.0491 Bcc 0.6010 80.646 28.777 26.901 0.0272 0.0553 0.9981 Baa -0.1004 -53.591 -19.123 -17.876 -0.2827 0.9573 -0.0610 8 H(1) Bbb -0.0733 -39.097 -13.951 -13.041 0.7068 0.2508 0.6615 Bcc 0.1737 92.689 33.074 30.918 -0.6485 -0.1439 0.7475 Baa -0.0214 -2.878 -1.027 -0.960 0.9018 0.2379 0.3608 9 C(13) Bbb -0.0210 -2.822 -1.007 -0.941 -0.4276 0.6119 0.6654 Bcc 0.0425 5.700 2.034 1.901 0.0625 0.7543 -0.6535 Baa -0.0071 -3.810 -1.360 -1.271 0.9947 -0.0656 0.0794 10 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.0072 0.8132 0.5819 Bcc 0.0084 4.500 1.606 1.501 -0.1027 -0.5783 0.8094 Baa -0.0074 -3.965 -1.415 -1.322 0.7719 -0.5502 0.3187 11 H(1) Bbb -0.0065 -3.459 -1.234 -1.154 -0.1618 0.3148 0.9353 Bcc 0.0139 7.423 2.649 2.476 0.6149 0.7735 -0.1540 Baa -0.0062 -0.829 -0.296 -0.276 0.6421 0.2393 0.7283 12 C(13) Bbb -0.0031 -0.411 -0.147 -0.137 0.7253 0.1179 -0.6783 Bcc 0.0092 1.239 0.442 0.413 -0.2482 0.9638 -0.0979 Baa -0.0057 -3.030 -1.081 -1.011 0.6752 0.0006 0.7376 13 H(1) Bbb -0.0031 -1.654 -0.590 -0.552 0.7261 0.1755 -0.6648 Bcc 0.0088 4.685 1.672 1.563 -0.1299 0.9845 0.1181 Baa -0.0026 -1.394 -0.497 -0.465 0.8606 0.1884 0.4731 14 H(1) Bbb -0.0018 -0.943 -0.336 -0.314 -0.4922 0.0694 0.8677 Bcc 0.0044 2.336 0.834 0.779 -0.1306 0.9796 -0.1525 Baa -0.0047 -2.514 -0.897 -0.839 0.4747 0.5713 0.6695 15 H(1) Bbb -0.0022 -1.167 -0.417 -0.389 0.7247 0.1781 -0.6657 Bcc 0.0069 3.682 1.314 1.228 -0.4995 0.8012 -0.3295 Baa -0.1881 13.611 4.857 4.540 0.5114 -0.1916 0.8377 16 O(17) Bbb -0.1172 8.480 3.026 2.829 0.7545 -0.3665 -0.5444 Bcc 0.3053 -22.091 -7.883 -7.369 0.4113 0.9105 -0.0429 Baa -1.0162 73.529 26.237 24.527 -0.4982 0.8635 0.0783 17 O(17) Bbb -1.0043 72.669 25.930 24.240 0.3739 0.1325 0.9180 Bcc 2.0204 -146.198 -52.167 -48.766 0.7823 0.4866 -0.3889 Baa -0.0046 -2.450 -0.874 -0.817 -0.3378 -0.4378 0.8332 18 H(1) Bbb -0.0036 -1.934 -0.690 -0.645 -0.0221 0.8887 0.4580 Bcc 0.0082 4.384 1.564 1.462 0.9410 -0.1363 0.3099 Baa -0.3007 21.756 7.763 7.257 -0.4230 0.9052 0.0414 19 O(17) Bbb -0.2816 20.377 7.271 6.797 0.8631 0.3886 0.3225 Bcc 0.5823 -42.133 -15.034 -14.054 -0.2759 -0.1722 0.9457 Baa -0.0481 3.482 1.242 1.161 0.8067 0.2496 -0.5357 20 O(17) Bbb -0.0101 0.732 0.261 0.244 -0.3752 0.9167 -0.1378 Bcc 0.0582 -4.213 -1.503 -1.405 0.4567 0.3121 0.8331 --------------------------------------------------------------------------------- 1\1\GINC-NODE353\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\25-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,1.4856516337,-0.6331401993,1.6606328273\H,1.7012602659,0 .419609987,1.8335399019\H,0.8015920393,-0.9832378237,2.4328947217\H,2. 4137764492,-1.1960971511,1.7446128926\C,0.8681290717,-0.8577590906,0.3 010855839\H,0.6705071951,-1.9213241057,0.1329699266\C,-0.4532266841,-0 .1159583814,-0.0018374399\H,-0.0989913602,-0.1094007759,-1.266829091\C ,-0.6702293265,1.2914989887,0.4940656506\H,-0.6436385051,1.2654330603, 1.5893667894\H,-1.6780140832,1.5940029861,0.2185618795\C,0.3342585563, 2.3075643778,-0.038907111\H,0.3218687204,2.3295246716,-1.128106508\H,0 .0803775799,3.3016648668,0.3259671411\H,1.3537638621,2.08126379,0.2658 241153\O,1.7453786942,-0.3744491688,-0.7012381159\O,0.9835694602,-0.41 43357378,-1.8693195538\H,-3.0167075954,-0.9966728529,-0.7770212789\O,- 1.4662097774,-1.0189962787,0.2455010371\O,-2.7443841964,-0.4557921622, -0.0280143685\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8108028\S2=0 .759828\S2-1=0.\S2A=0.750047\RMSD=7.102e-09\RMSF=2.733e-06\Dipole=-0.7 339408,0.0404641,0.6672239\Quadrupole=-0.253212,1.6723585,-1.4191465,0 .7836652,6.8053623,0.2698481\PG=C01 [X(C5H11O4)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 6 days 1 hours 36 minutes 4.9 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 25 21:07:20 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts083.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,1.4856516337,-0.6331401993,1.6606328273 H,0,1.7012602659,0.419609987,1.8335399019 H,0,0.8015920393,-0.9832378237,2.4328947217 H,0,2.4137764492,-1.1960971511,1.7446128926 C,0,0.8681290717,-0.8577590906,0.3010855839 H,0,0.6705071951,-1.9213241057,0.1329699266 C,0,-0.4532266841,-0.1159583814,-0.0018374399 H,0,-0.0989913602,-0.1094007759,-1.266829091 C,0,-0.6702293265,1.2914989887,0.4940656506 H,0,-0.6436385051,1.2654330603,1.5893667894 H,0,-1.6780140832,1.5940029861,0.2185618795 C,0,0.3342585563,2.3075643778,-0.038907111 H,0,0.3218687204,2.3295246716,-1.128106508 H,0,0.0803775799,3.3016648668,0.3259671411 H,0,1.3537638621,2.08126379,0.2658241153 O,0,1.7453786942,-0.3744491688,-0.7012381159 O,0,0.9835694602,-0.4143357378,-1.8693195538 H,0,-3.0167075954,-0.9966728529,-0.7770212789 O,0,-1.4662097774,-1.0189962787,0.2455010371 O,0,-2.7443841964,-0.4557921622,-0.0280143685 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.51 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0948 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5453 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.417 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.3137 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.508 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.3794 calculate D2E/DX2 analytically ! ! R11 R(8,17) 1.2759 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0877 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5249 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0895 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.089 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0879 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.3951 calculate D2E/DX2 analytically ! ! R19 R(18,20) 0.9632 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4233 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.8198 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6023 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.5872 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3259 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4898 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.9469 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8915 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 117.05 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 109.4487 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 106.3735 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 109.5422 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 103.1193 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 87.7412 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 120.439 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 106.1721 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5372 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 111.9595 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 116.5115 calculate D2E/DX2 analytically ! ! A19 A(7,8,17) 133.0244 calculate D2E/DX2 analytically ! ! A20 A(7,9,10) 107.6365 calculate D2E/DX2 analytically ! ! A21 A(7,9,11) 108.0363 calculate D2E/DX2 analytically ! ! A22 A(7,9,12) 114.3408 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 106.3942 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 110.4364 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 109.6628 calculate D2E/DX2 analytically ! ! A26 A(9,12,13) 110.8149 calculate D2E/DX2 analytically ! ! A27 A(9,12,14) 109.7295 calculate D2E/DX2 analytically ! ! A28 A(9,12,15) 112.3835 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 108.296 calculate D2E/DX2 analytically ! ! A30 A(13,12,15) 107.1511 calculate D2E/DX2 analytically ! ! A31 A(14,12,15) 108.3326 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 104.1488 calculate D2E/DX2 analytically ! ! A33 A(8,17,16) 93.5037 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 111.4677 calculate D2E/DX2 analytically ! ! A35 A(18,20,19) 100.4359 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 179.1137 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.6307 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 58.1507 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -60.3523 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 61.9032 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 178.6847 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 58.5464 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.198 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -62.4166 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) 150.4151 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 37.8311 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) -97.3612 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) -85.0191 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) 162.3968 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 27.2045 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 30.224 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) -82.3601 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) 142.4476 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) -169.8417 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 68.3803 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -44.5661 calculate D2E/DX2 analytically ! ! D22 D(5,7,8,17) -9.3604 calculate D2E/DX2 analytically ! ! D23 D(9,7,8,17) 112.4189 calculate D2E/DX2 analytically ! ! D24 D(19,7,8,17) -115.8978 calculate D2E/DX2 analytically ! ! D25 D(5,7,9,10) -62.3287 calculate D2E/DX2 analytically ! ! D26 D(5,7,9,11) -176.8475 calculate D2E/DX2 analytically ! ! D27 D(5,7,9,12) 60.7611 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) -162.1931 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) 83.2881 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,12) -39.1034 calculate D2E/DX2 analytically ! ! D31 D(19,7,9,10) 68.5252 calculate D2E/DX2 analytically ! ! D32 D(19,7,9,11) -45.9936 calculate D2E/DX2 analytically ! ! D33 D(19,7,9,12) -168.385 calculate D2E/DX2 analytically ! ! D34 D(5,7,19,20) -178.7348 calculate D2E/DX2 analytically ! ! D35 D(8,7,19,20) -84.5668 calculate D2E/DX2 analytically ! ! D36 D(9,7,19,20) 44.0304 calculate D2E/DX2 analytically ! ! D37 D(7,8,17,16) -16.2491 calculate D2E/DX2 analytically ! ! D38 D(7,9,12,13) 57.7237 calculate D2E/DX2 analytically ! ! D39 D(7,9,12,14) 177.2701 calculate D2E/DX2 analytically ! ! D40 D(7,9,12,15) -62.1277 calculate D2E/DX2 analytically ! ! D41 D(10,9,12,13) 179.2866 calculate D2E/DX2 analytically ! ! D42 D(10,9,12,14) -61.167 calculate D2E/DX2 analytically ! ! D43 D(10,9,12,15) 59.4351 calculate D2E/DX2 analytically ! ! D44 D(11,9,12,13) -63.7772 calculate D2E/DX2 analytically ! ! D45 D(11,9,12,14) 55.7692 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,15) 176.3714 calculate D2E/DX2 analytically ! ! D47 D(5,16,17,8) 35.0085 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,18) 113.8128 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485652 -0.633140 1.660633 2 1 0 1.701260 0.419610 1.833540 3 1 0 0.801592 -0.983238 2.432895 4 1 0 2.413776 -1.196097 1.744613 5 6 0 0.868129 -0.857759 0.301086 6 1 0 0.670507 -1.921324 0.132970 7 6 0 -0.453227 -0.115958 -0.001837 8 1 0 -0.098991 -0.109401 -1.266829 9 6 0 -0.670229 1.291499 0.494066 10 1 0 -0.643639 1.265433 1.589367 11 1 0 -1.678014 1.594003 0.218562 12 6 0 0.334259 2.307564 -0.038907 13 1 0 0.321869 2.329525 -1.128107 14 1 0 0.080378 3.301665 0.325967 15 1 0 1.353764 2.081264 0.265824 16 8 0 1.745379 -0.374449 -0.701238 17 8 0 0.983569 -0.414336 -1.869320 18 1 0 -3.016708 -0.996673 -0.777021 19 8 0 -1.466210 -1.018996 0.245501 20 8 0 -2.744384 -0.455792 -0.028014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088424 0.000000 3 H 1.089447 1.771048 0.000000 4 H 1.088756 1.768077 1.765837 0.000000 5 C 1.510019 2.161989 2.136535 2.141791 0.000000 6 H 2.158155 3.071541 2.487337 2.482405 1.094755 7 C 2.605865 2.880496 2.873093 3.526542 1.545319 8 H 3.369782 3.623954 3.906738 4.069852 1.988396 9 C 3.116559 2.859781 3.331628 4.154888 2.650113 10 H 2.853688 2.504713 2.802990 3.928234 2.907414 11 H 4.128985 3.925156 4.206410 5.182301 3.535646 12 C 3.586347 2.989837 4.142171 4.447582 3.227985 13 H 4.231884 3.784421 4.887255 5.005857 3.535501 14 H 4.386208 3.634044 4.829046 5.261860 4.233436 15 H 3.054648 2.310753 3.793713 3.748538 2.979084 16 O 2.390149 2.656610 3.329286 2.665342 1.416971 17 O 3.572188 3.862863 4.343479 3.964486 2.218245 18 H 5.132792 5.574954 4.988302 5.990707 4.034051 19 O 3.296205 3.824176 3.151015 4.163291 2.340561 20 O 4.558090 4.898517 4.348358 5.504260 3.649676 6 7 8 9 10 6 H 0.000000 7 C 2.130797 0.000000 8 H 2.415498 1.313670 0.000000 9 C 3.500028 1.507961 2.321548 0.000000 10 H 3.742124 2.115758 3.216312 1.095934 0.000000 11 H 4.228523 2.114864 2.757043 1.087677 1.748427 12 C 4.245716 2.548523 2.745400 1.524941 2.166471 13 H 4.447649 2.801721 2.478855 2.166379 3.073948 14 H 5.259764 3.474527 3.768891 2.152309 2.503321 15 H 4.062659 2.857384 3.042784 2.184576 2.531198 16 O 2.060115 2.321604 1.947266 3.168485 3.693709 17 O 2.525507 2.375058 1.275899 3.351196 4.175158 18 H 3.908787 2.819220 3.088727 3.515303 4.043312 19 O 2.322158 1.379416 2.232441 2.456371 2.775106 20 O 3.719568 2.316371 2.941556 2.761831 3.160960 11 12 13 14 15 11 H 0.000000 12 C 2.150512 0.000000 13 H 2.520722 1.089491 0.000000 14 H 2.453485 1.088956 1.765702 0.000000 15 H 3.071048 1.087871 1.751994 1.764797 0.000000 16 O 4.054683 3.102118 3.085461 4.164276 2.668164 17 O 3.934044 3.343764 2.918221 4.409501 3.305132 18 H 3.081378 4.763588 4.725774 5.411490 5.446305 19 O 2.621708 3.793228 4.036907 4.589828 4.190976 20 O 2.323705 4.136943 4.286035 4.714135 4.828852 16 17 18 19 20 16 O 0.000000 17 O 1.395120 0.000000 18 H 4.803163 4.187415 0.000000 19 O 3.409700 3.292339 1.857443 0.000000 20 O 4.540685 4.158096 0.963184 1.423285 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 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 -1.432499 -0.665185 -1.685423 2 1 0 -1.681106 0.380873 -1.854609 3 1 0 -0.719171 -0.984123 -2.444592 4 1 0 -2.338055 -1.259554 -1.795338 5 6 0 -0.838458 -0.880245 -0.313920 6 1 0 -0.607331 -1.937698 -0.150026 7 6 0 0.448710 -0.095334 0.025383 8 1 0 0.065844 -0.112584 1.281904 9 6 0 0.627160 1.323272 -0.453846 10 1 0 0.626371 1.306148 -1.549646 11 1 0 1.617141 1.658427 -0.152767 12 6 0 -0.424361 2.298661 0.064194 13 1 0 -0.437477 2.311239 1.153533 14 1 0 -0.197466 3.304294 -0.286585 15 1 0 -1.428075 2.039511 -0.265749 16 8 0 -1.754723 -0.437025 0.671890 17 8 0 -1.018690 -0.460692 1.856818 18 1 0 3.023391 -0.892581 0.852075 19 8 0 1.498251 -0.960043 -0.205986 20 8 0 2.749239 -0.354861 0.101461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8462361 1.2370237 1.1382022 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 515.2483491367 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 515.2355912860 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.80D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-16ooh-avtz-14-ts083.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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(UwB97XD) = -497.810802838 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7598, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.69378704D+02 **** Warning!!: The largest beta MO coefficient is 0.68570206D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 8.53D+01 3.09D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.44D+01 3.72D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.26D-01 1.65D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.05D-02 1.61D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.38D-04 1.86D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 5.22D-06 2.87D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 6.48D-08 1.77D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 7.49D-10 2.02D-06. 8 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 8.15D-12 1.98D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 9.63D-14 1.88D-08. 1 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.95D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 481 with 63 vectors. Isotropic polarizability for W= 0.000000 89.45 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.35674 -19.33747 -19.31652 -19.30476 -10.37343 Alpha occ. eigenvalues -- -10.35980 -10.30078 -10.29277 -10.27931 -1.27617 Alpha occ. eigenvalues -- -1.24540 -1.06168 -0.98411 -0.90257 -0.85467 Alpha occ. eigenvalues -- -0.79580 -0.74335 -0.67715 -0.65717 -0.62195 Alpha occ. eigenvalues -- -0.61450 -0.58109 -0.56224 -0.54291 -0.52802 Alpha occ. eigenvalues -- -0.50801 -0.49476 -0.49055 -0.47926 -0.46356 Alpha occ. eigenvalues -- -0.44812 -0.44137 -0.43237 -0.41426 -0.40091 Alpha occ. eigenvalues -- -0.33677 -0.31094 Alpha virt. eigenvalues -- 0.02642 0.03300 0.03633 0.04508 0.05105 Alpha virt. eigenvalues -- 0.05567 0.05937 0.06373 0.07106 0.07733 Alpha virt. eigenvalues -- 0.08233 0.08358 0.09939 0.10848 0.11199 Alpha virt. eigenvalues -- 0.11522 0.11755 0.12174 0.12605 0.12958 Alpha virt. eigenvalues -- 0.13156 0.13635 0.14484 0.14922 0.15122 Alpha virt. eigenvalues -- 0.15481 0.16142 0.17142 0.17474 0.18032 Alpha virt. eigenvalues -- 0.18552 0.18756 0.19300 0.19487 0.20073 Alpha virt. eigenvalues -- 0.21076 0.21254 0.21458 0.22755 0.23729 Alpha virt. eigenvalues -- 0.24051 0.24385 0.24575 0.25477 0.25761 Alpha virt. eigenvalues -- 0.26258 0.26455 0.27232 0.27936 0.28061 Alpha virt. eigenvalues -- 0.28412 0.28692 0.29683 0.30121 0.30815 Alpha virt. eigenvalues -- 0.31032 0.31621 0.32390 0.32682 0.33681 Alpha virt. eigenvalues -- 0.34472 0.34524 0.35210 0.35455 0.35854 Alpha virt. eigenvalues -- 0.36628 0.36856 0.37452 0.37455 0.37987 Alpha virt. eigenvalues -- 0.38352 0.38995 0.39402 0.39673 0.40212 Alpha virt. eigenvalues -- 0.40896 0.41283 0.41412 0.42086 0.42417 Alpha virt. eigenvalues -- 0.42822 0.43693 0.43806 0.44799 0.44896 Alpha virt. eigenvalues -- 0.46107 0.46597 0.47007 0.47216 0.48481 Alpha virt. eigenvalues -- 0.48867 0.49277 0.49709 0.50287 0.50699 Alpha virt. eigenvalues -- 0.50875 0.51194 0.51571 0.52840 0.53911 Alpha virt. eigenvalues -- 0.54378 0.54571 0.55377 0.55820 0.56727 Alpha virt. eigenvalues -- 0.57422 0.57580 0.58059 0.58229 0.59163 Alpha virt. eigenvalues -- 0.59773 0.60338 0.61111 0.61627 0.62397 Alpha virt. eigenvalues -- 0.63051 0.63288 0.63746 0.65025 0.65786 Alpha virt. eigenvalues -- 0.66503 0.66625 0.67485 0.67527 0.68702 Alpha virt. eigenvalues -- 0.70509 0.71602 0.72243 0.72757 0.73129 Alpha virt. eigenvalues -- 0.73843 0.74777 0.75484 0.76299 0.76704 Alpha virt. eigenvalues -- 0.77144 0.77658 0.79153 0.79261 0.80313 Alpha virt. eigenvalues -- 0.81102 0.81949 0.82292 0.82826 0.83689 Alpha virt. eigenvalues -- 0.84549 0.85348 0.85926 0.86411 0.86779 Alpha virt. eigenvalues -- 0.86996 0.87808 0.88347 0.89142 0.89289 Alpha virt. eigenvalues -- 0.90561 0.91151 0.91719 0.92372 0.92916 Alpha virt. eigenvalues -- 0.92949 0.93366 0.94615 0.94635 0.95499 Alpha virt. eigenvalues -- 0.97121 0.98114 0.98168 0.98610 0.99102 Alpha virt. eigenvalues -- 0.99445 1.00591 1.01490 1.01577 1.01942 Alpha virt. eigenvalues -- 1.03005 1.03432 1.03945 1.04938 1.05701 Alpha virt. eigenvalues -- 1.06051 1.06657 1.07232 1.08576 1.08980 Alpha virt. eigenvalues -- 1.09172 1.09795 1.10192 1.10794 1.12574 Alpha virt. eigenvalues -- 1.13476 1.14066 1.15006 1.15447 1.16017 Alpha virt. eigenvalues -- 1.16300 1.17264 1.17931 1.18631 1.19582 Alpha virt. eigenvalues -- 1.20307 1.21333 1.21669 1.22817 1.23456 Alpha virt. eigenvalues -- 1.24205 1.24477 1.25008 1.25390 1.26866 Alpha virt. eigenvalues -- 1.27282 1.28340 1.28954 1.30955 1.31834 Alpha virt. eigenvalues -- 1.32194 1.33646 1.34571 1.34919 1.36223 Alpha virt. eigenvalues -- 1.36621 1.37542 1.38380 1.38857 1.40245 Alpha virt. eigenvalues -- 1.40487 1.40738 1.41811 1.42487 1.43722 Alpha virt. eigenvalues -- 1.44441 1.44967 1.45982 1.47001 1.48563 Alpha virt. eigenvalues -- 1.49157 1.49491 1.50140 1.51274 1.51827 Alpha virt. eigenvalues -- 1.52714 1.53212 1.53946 1.54477 1.55301 Alpha virt. eigenvalues -- 1.55853 1.56581 1.58068 1.59237 1.59650 Alpha virt. eigenvalues -- 1.60083 1.60470 1.60948 1.61403 1.62423 Alpha virt. eigenvalues -- 1.63125 1.63838 1.64983 1.65384 1.66638 Alpha virt. eigenvalues -- 1.66871 1.67508 1.68666 1.69203 1.69634 Alpha virt. eigenvalues -- 1.71304 1.72063 1.72371 1.72860 1.73972 Alpha virt. eigenvalues -- 1.74205 1.74515 1.74810 1.75390 1.76497 Alpha virt. eigenvalues -- 1.78908 1.79065 1.80441 1.80755 1.81874 Alpha virt. eigenvalues -- 1.82804 1.84568 1.85060 1.85831 1.87209 Alpha virt. eigenvalues -- 1.87671 1.89140 1.89885 1.90208 1.91404 Alpha virt. eigenvalues -- 1.92464 1.93647 1.94142 1.94806 1.96430 Alpha virt. eigenvalues -- 1.96890 1.97489 1.99046 2.00482 2.02139 Alpha virt. eigenvalues -- 2.02225 2.03969 2.04231 2.05128 2.06592 Alpha virt. eigenvalues -- 2.07883 2.08952 2.09660 2.10867 2.11839 Alpha virt. eigenvalues -- 2.13319 2.14735 2.15922 2.16559 2.17455 Alpha virt. eigenvalues -- 2.18323 2.19148 2.19700 2.21790 2.22684 Alpha virt. eigenvalues -- 2.23030 2.24596 2.26087 2.28294 2.28645 Alpha virt. eigenvalues -- 2.29102 2.30478 2.31053 2.32688 2.33388 Alpha virt. eigenvalues -- 2.34542 2.35944 2.36078 2.37963 2.38140 Alpha virt. eigenvalues -- 2.39630 2.40750 2.42167 2.43029 2.45002 Alpha virt. eigenvalues -- 2.46973 2.48855 2.50113 2.50885 2.51945 Alpha virt. eigenvalues -- 2.54019 2.56638 2.57668 2.58488 2.60779 Alpha virt. eigenvalues -- 2.61719 2.64661 2.66619 2.68131 2.68556 Alpha virt. eigenvalues -- 2.69939 2.72108 2.72860 2.74188 2.75755 Alpha virt. eigenvalues -- 2.77902 2.79342 2.80950 2.83985 2.85003 Alpha virt. eigenvalues -- 2.86802 2.87631 2.90376 2.91255 2.94460 Alpha virt. eigenvalues -- 2.95801 2.96641 2.98266 3.01100 3.03572 Alpha virt. eigenvalues -- 3.06042 3.06561 3.09505 3.13482 3.15323 Alpha virt. eigenvalues -- 3.16954 3.19211 3.20356 3.20552 3.22809 Alpha virt. eigenvalues -- 3.24454 3.25235 3.25802 3.26933 3.28758 Alpha virt. eigenvalues -- 3.30109 3.31992 3.33782 3.36292 3.37844 Alpha virt. eigenvalues -- 3.38529 3.39119 3.40905 3.42290 3.43162 Alpha virt. eigenvalues -- 3.45079 3.46369 3.47745 3.48274 3.50894 Alpha virt. eigenvalues -- 3.51260 3.51833 3.53423 3.54250 3.55092 Alpha virt. eigenvalues -- 3.56338 3.58216 3.59765 3.61743 3.62438 Alpha virt. eigenvalues -- 3.64866 3.66454 3.67110 3.68332 3.68659 Alpha virt. eigenvalues -- 3.69608 3.71305 3.72262 3.74123 3.74507 Alpha virt. eigenvalues -- 3.75299 3.77009 3.78573 3.79886 3.80707 Alpha virt. eigenvalues -- 3.82063 3.83010 3.84441 3.85943 3.87550 Alpha virt. eigenvalues -- 3.87827 3.88926 3.91152 3.94144 3.95346 Alpha virt. eigenvalues -- 3.95589 3.97156 3.98654 3.99895 4.01104 Alpha virt. eigenvalues -- 4.01823 4.03216 4.04762 4.05643 4.06505 Alpha virt. eigenvalues -- 4.08614 4.08926 4.09767 4.11750 4.13587 Alpha virt. eigenvalues -- 4.14700 4.15947 4.17419 4.20102 4.21333 Alpha virt. eigenvalues -- 4.22236 4.23762 4.26486 4.28043 4.28274 Alpha virt. eigenvalues -- 4.29586 4.31648 4.32966 4.34859 4.35915 Alpha virt. eigenvalues -- 4.37003 4.39778 4.40689 4.41865 4.42075 Alpha virt. eigenvalues -- 4.44532 4.45715 4.45915 4.47133 4.48196 Alpha virt. eigenvalues -- 4.52032 4.53171 4.53373 4.57469 4.58214 Alpha virt. eigenvalues -- 4.59313 4.60029 4.63093 4.64656 4.64914 Alpha virt. eigenvalues -- 4.66045 4.67714 4.68166 4.69198 4.72088 Alpha virt. eigenvalues -- 4.72619 4.74080 4.75684 4.80081 4.81371 Alpha virt. eigenvalues -- 4.82784 4.83569 4.86032 4.87549 4.88857 Alpha virt. eigenvalues -- 4.90512 4.92050 4.94019 4.95516 4.96811 Alpha virt. eigenvalues -- 4.98062 4.99521 5.01124 5.02628 5.03464 Alpha virt. eigenvalues -- 5.05179 5.06991 5.08658 5.09580 5.12230 Alpha virt. eigenvalues -- 5.13225 5.14867 5.15604 5.18017 5.19776 Alpha virt. eigenvalues -- 5.19954 5.22506 5.24207 5.27144 5.27611 Alpha virt. eigenvalues -- 5.28638 5.30313 5.31771 5.34410 5.38393 Alpha virt. eigenvalues -- 5.41331 5.42444 5.43825 5.47452 5.48088 Alpha virt. eigenvalues -- 5.49921 5.51319 5.54894 5.57294 5.60385 Alpha virt. eigenvalues -- 5.62244 5.66247 5.69145 5.70776 5.73354 Alpha virt. eigenvalues -- 5.77268 5.79264 5.87760 5.88661 5.92742 Alpha virt. eigenvalues -- 5.94446 5.97013 5.98571 6.00189 6.02209 Alpha virt. eigenvalues -- 6.04105 6.06419 6.08389 6.11122 6.15189 Alpha virt. eigenvalues -- 6.16853 6.24085 6.26427 6.28704 6.31960 Alpha virt. eigenvalues -- 6.35966 6.42681 6.44671 6.48551 6.51226 Alpha virt. eigenvalues -- 6.54802 6.56381 6.56776 6.58362 6.60961 Alpha virt. eigenvalues -- 6.62325 6.63819 6.67304 6.68368 6.70334 Alpha virt. eigenvalues -- 6.72886 6.75834 6.77511 6.80252 6.84388 Alpha virt. eigenvalues -- 6.87962 6.89991 6.92161 6.94852 6.96604 Alpha virt. eigenvalues -- 6.98773 6.99697 7.03579 7.04085 7.07366 Alpha virt. eigenvalues -- 7.08658 7.11615 7.14773 7.19299 7.22594 Alpha virt. eigenvalues -- 7.23662 7.30968 7.35733 7.37147 7.44316 Alpha virt. eigenvalues -- 7.46914 7.55936 7.60991 7.65647 7.73674 Alpha virt. eigenvalues -- 7.84038 7.92018 8.00634 8.23170 8.36458 Alpha virt. eigenvalues -- 8.43551 14.15750 15.09547 15.39819 15.71723 Alpha virt. eigenvalues -- 17.11162 17.72665 18.17344 18.86332 19.23746 Beta occ. eigenvalues -- -19.35374 -19.33732 -19.31529 -19.29299 -10.36722 Beta occ. eigenvalues -- -10.35987 -10.30062 -10.29269 -10.27929 -1.27132 Beta occ. eigenvalues -- -1.23273 -1.05642 -0.96497 -0.89626 -0.84995 Beta occ. eigenvalues -- -0.78754 -0.74057 -0.67126 -0.64362 -0.61709 Beta occ. eigenvalues -- -0.60368 -0.57211 -0.55388 -0.53812 -0.52280 Beta occ. eigenvalues -- -0.49807 -0.49050 -0.48493 -0.47009 -0.46088 Beta occ. eigenvalues -- -0.44269 -0.42599 -0.42024 -0.40865 -0.38409 Beta occ. eigenvalues -- -0.31940 Beta virt. eigenvalues -- -0.05185 0.02764 0.03392 0.03670 0.04628 Beta virt. eigenvalues -- 0.05149 0.05618 0.05989 0.06493 0.07188 Beta virt. eigenvalues -- 0.07810 0.08407 0.08559 0.10070 0.10954 Beta virt. eigenvalues -- 0.11298 0.11595 0.11853 0.12237 0.12694 Beta virt. eigenvalues -- 0.13032 0.13337 0.13908 0.14547 0.15063 Beta virt. eigenvalues -- 0.15272 0.15555 0.16239 0.17253 0.17589 Beta virt. eigenvalues -- 0.18148 0.18627 0.18846 0.19373 0.19687 Beta virt. eigenvalues -- 0.20413 0.21262 0.21362 0.21780 0.22904 Beta virt. eigenvalues -- 0.24036 0.24167 0.24552 0.24763 0.25647 Beta virt. eigenvalues -- 0.25856 0.26358 0.26974 0.27469 0.28055 Beta virt. eigenvalues -- 0.28230 0.28600 0.28859 0.29929 0.30346 Beta virt. eigenvalues -- 0.31111 0.31235 0.31778 0.32515 0.32770 Beta virt. eigenvalues -- 0.33814 0.34556 0.34806 0.35308 0.35705 Beta virt. eigenvalues -- 0.35942 0.36692 0.37077 0.37517 0.37573 Beta virt. eigenvalues -- 0.38099 0.38410 0.39067 0.39603 0.39856 Beta virt. eigenvalues -- 0.40304 0.41035 0.41446 0.41613 0.42196 Beta virt. eigenvalues -- 0.42481 0.42956 0.43884 0.43934 0.44935 Beta virt. eigenvalues -- 0.45095 0.46142 0.46686 0.47094 0.47320 Beta virt. eigenvalues -- 0.48546 0.49011 0.49362 0.49945 0.50348 Beta virt. eigenvalues -- 0.50837 0.50966 0.51291 0.51654 0.52925 Beta virt. eigenvalues -- 0.54042 0.54477 0.54779 0.55521 0.55956 Beta virt. eigenvalues -- 0.56842 0.57478 0.57657 0.58165 0.58322 Beta virt. eigenvalues -- 0.59273 0.59899 0.60411 0.61266 0.61774 Beta virt. eigenvalues -- 0.62499 0.63176 0.63362 0.63849 0.65097 Beta virt. eigenvalues -- 0.65872 0.66636 0.66681 0.67532 0.67689 Beta virt. eigenvalues -- 0.68827 0.70630 0.71866 0.72343 0.72864 Beta virt. eigenvalues -- 0.73182 0.73915 0.74838 0.75552 0.76339 Beta virt. eigenvalues -- 0.76859 0.77203 0.77722 0.79212 0.79338 Beta virt. eigenvalues -- 0.80402 0.81202 0.82001 0.82393 0.82870 Beta virt. eigenvalues -- 0.83776 0.84619 0.85459 0.86001 0.86476 Beta virt. eigenvalues -- 0.86868 0.87111 0.87899 0.88442 0.89278 Beta virt. eigenvalues -- 0.89382 0.90724 0.91302 0.91804 0.92448 Beta virt. eigenvalues -- 0.92963 0.93005 0.93409 0.94675 0.94797 Beta virt. eigenvalues -- 0.95694 0.97162 0.98235 0.98293 0.98700 Beta virt. eigenvalues -- 0.99228 0.99637 1.00682 1.01610 1.01690 Beta virt. eigenvalues -- 1.02058 1.03051 1.03533 1.03967 1.05001 Beta virt. eigenvalues -- 1.05858 1.06172 1.06761 1.07302 1.08621 Beta virt. eigenvalues -- 1.09131 1.09185 1.09864 1.10362 1.10935 Beta virt. eigenvalues -- 1.12627 1.13622 1.14198 1.15093 1.15497 Beta virt. eigenvalues -- 1.16095 1.16377 1.17331 1.18085 1.18685 Beta virt. eigenvalues -- 1.19723 1.20382 1.21421 1.21766 1.22898 Beta virt. eigenvalues -- 1.23537 1.24248 1.24522 1.25079 1.25441 Beta virt. eigenvalues -- 1.26915 1.27351 1.28427 1.29026 1.31061 Beta virt. eigenvalues -- 1.31910 1.32280 1.33739 1.34655 1.34992 Beta virt. eigenvalues -- 1.36304 1.36683 1.37612 1.38449 1.39030 Beta virt. eigenvalues -- 1.40328 1.40570 1.40860 1.41883 1.42585 Beta virt. eigenvalues -- 1.43783 1.44538 1.45045 1.46084 1.47105 Beta virt. eigenvalues -- 1.48710 1.49256 1.49666 1.50308 1.51393 Beta virt. eigenvalues -- 1.51966 1.52796 1.53317 1.54164 1.54575 Beta virt. eigenvalues -- 1.55386 1.55923 1.56761 1.58220 1.59289 Beta virt. eigenvalues -- 1.59789 1.60176 1.60626 1.61100 1.61538 Beta virt. eigenvalues -- 1.62561 1.63200 1.63905 1.65183 1.65533 Beta virt. eigenvalues -- 1.66777 1.67000 1.67629 1.68771 1.69261 Beta virt. eigenvalues -- 1.69739 1.71431 1.72251 1.72502 1.72987 Beta virt. eigenvalues -- 1.74185 1.74357 1.74624 1.74949 1.75582 Beta virt. eigenvalues -- 1.76576 1.78991 1.79293 1.80728 1.81052 Beta virt. eigenvalues -- 1.82075 1.82958 1.84616 1.85284 1.85946 Beta virt. eigenvalues -- 1.87343 1.87815 1.89285 1.89947 1.90352 Beta virt. eigenvalues -- 1.91547 1.92696 1.93809 1.94369 1.94870 Beta virt. eigenvalues -- 1.96700 1.97131 1.97579 1.99314 2.00765 Beta virt. eigenvalues -- 2.02302 2.02359 2.04202 2.04533 2.05276 Beta virt. eigenvalues -- 2.06780 2.08124 2.09139 2.09769 2.11044 Beta virt. eigenvalues -- 2.11962 2.13448 2.14866 2.16045 2.16674 Beta virt. eigenvalues -- 2.17565 2.18457 2.19318 2.19862 2.21983 Beta virt. eigenvalues -- 2.22831 2.23254 2.24754 2.26292 2.28552 Beta virt. eigenvalues -- 2.28955 2.29272 2.30622 2.31298 2.33100 Beta virt. eigenvalues -- 2.33508 2.34688 2.36136 2.36388 2.38215 Beta virt. eigenvalues -- 2.38524 2.40047 2.41004 2.42435 2.43201 Beta virt. eigenvalues -- 2.45383 2.47161 2.49182 2.50347 2.51175 Beta virt. eigenvalues -- 2.52250 2.54202 2.56930 2.57913 2.58779 Beta virt. eigenvalues -- 2.61157 2.61970 2.64882 2.66922 2.68357 Beta virt. eigenvalues -- 2.68764 2.70122 2.72286 2.73145 2.74449 Beta virt. eigenvalues -- 2.76115 2.78164 2.79623 2.81210 2.84218 Beta virt. eigenvalues -- 2.85230 2.87090 2.87902 2.90556 2.91507 Beta virt. eigenvalues -- 2.94660 2.96180 2.97314 2.98521 3.01602 Beta virt. eigenvalues -- 3.03934 3.06377 3.07009 3.09819 3.13654 Beta virt. eigenvalues -- 3.15541 3.17235 3.19524 3.20616 3.20907 Beta virt. eigenvalues -- 3.23063 3.24625 3.25467 3.26185 3.27268 Beta virt. eigenvalues -- 3.29103 3.30347 3.32297 3.34111 3.36575 Beta virt. eigenvalues -- 3.38146 3.38727 3.39483 3.41092 3.42450 Beta virt. eigenvalues -- 3.43429 3.45272 3.46520 3.48182 3.48398 Beta virt. eigenvalues -- 3.51224 3.51543 3.51983 3.53856 3.54636 Beta virt. eigenvalues -- 3.55408 3.56633 3.58523 3.59890 3.61943 Beta virt. eigenvalues -- 3.62991 3.64985 3.66687 3.67291 3.68568 Beta virt. eigenvalues -- 3.68894 3.69929 3.71549 3.72414 3.74401 Beta virt. eigenvalues -- 3.74669 3.75497 3.77145 3.78776 3.79983 Beta virt. eigenvalues -- 3.80867 3.82442 3.83216 3.84775 3.86261 Beta virt. eigenvalues -- 3.87881 3.88077 3.89162 3.91657 3.94481 Beta virt. eigenvalues -- 3.95499 3.96080 3.97419 3.99089 4.00147 Beta virt. eigenvalues -- 4.01346 4.02139 4.03550 4.04950 4.05933 Beta virt. eigenvalues -- 4.06727 4.08819 4.09247 4.10205 4.11959 Beta virt. eigenvalues -- 4.13827 4.15106 4.16205 4.17709 4.20543 Beta virt. eigenvalues -- 4.21568 4.22660 4.23928 4.26651 4.28269 Beta virt. eigenvalues -- 4.28676 4.29914 4.31759 4.33339 4.34996 Beta virt. eigenvalues -- 4.36135 4.37756 4.39996 4.41021 4.42098 Beta virt. eigenvalues -- 4.42364 4.44785 4.46078 4.46178 4.47280 Beta virt. eigenvalues -- 4.48454 4.52331 4.53394 4.53635 4.57703 Beta virt. eigenvalues -- 4.58380 4.59649 4.60257 4.63179 4.64848 Beta virt. eigenvalues -- 4.65094 4.66295 4.67899 4.68389 4.69453 Beta virt. eigenvalues -- 4.72254 4.72758 4.74224 4.75880 4.80422 Beta virt. eigenvalues -- 4.81505 4.82942 4.83867 4.86208 4.87739 Beta virt. eigenvalues -- 4.89095 4.90779 4.92396 4.94141 4.95641 Beta virt. eigenvalues -- 4.96978 4.98282 4.99658 5.01384 5.02704 Beta virt. eigenvalues -- 5.03564 5.05372 5.07153 5.08796 5.09667 Beta virt. eigenvalues -- 5.12560 5.13348 5.14985 5.15737 5.18156 Beta virt. eigenvalues -- 5.19892 5.20182 5.22716 5.24289 5.27249 Beta virt. eigenvalues -- 5.27847 5.28818 5.30399 5.31965 5.34587 Beta virt. eigenvalues -- 5.38588 5.41584 5.42565 5.43969 5.47652 Beta virt. eigenvalues -- 5.48511 5.50035 5.51437 5.55082 5.57406 Beta virt. eigenvalues -- 5.60658 5.62375 5.66386 5.69548 5.71019 Beta virt. eigenvalues -- 5.74010 5.77412 5.79473 5.88375 5.88856 Beta virt. eigenvalues -- 5.92815 5.95061 5.97160 5.98943 6.00367 Beta virt. eigenvalues -- 6.02480 6.04240 6.06576 6.08577 6.11573 Beta virt. eigenvalues -- 6.15676 6.17084 6.24358 6.27169 6.29285 Beta virt. eigenvalues -- 6.32459 6.36253 6.42784 6.45472 6.48931 Beta virt. eigenvalues -- 6.51373 6.55062 6.56531 6.57577 6.58648 Beta virt. eigenvalues -- 6.61735 6.63108 6.64708 6.68564 6.68916 Beta virt. eigenvalues -- 6.70960 6.73416 6.76498 6.78667 6.80690 Beta virt. eigenvalues -- 6.85030 6.88220 6.90388 6.93312 6.95052 Beta virt. eigenvalues -- 6.97135 6.99159 7.00585 7.04480 7.05519 Beta virt. eigenvalues -- 7.07892 7.10874 7.12206 7.16219 7.20994 Beta virt. eigenvalues -- 7.23455 7.24441 7.32062 7.36416 7.38009 Beta virt. eigenvalues -- 7.45107 7.47710 7.57393 7.61762 7.66784 Beta virt. eigenvalues -- 7.74744 7.84390 7.93020 8.02467 8.23292 Beta virt. eigenvalues -- 8.36701 8.44058 14.17230 15.09785 15.40000 Beta virt. eigenvalues -- 15.72031 17.11381 17.72702 18.17583 18.86426 Beta virt. eigenvalues -- 19.24185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.144510 0.275499 0.353391 0.545786 -0.242485 -0.119413 2 H 0.275499 0.499154 -0.026311 -0.056368 0.018585 0.026552 3 H 0.353391 -0.026311 0.360768 -0.001901 0.034876 -0.019332 4 H 0.545786 -0.056368 -0.001901 0.501024 -0.105597 -0.042266 5 C -0.242485 0.018585 0.034876 -0.105597 5.803427 0.327836 6 H -0.119413 0.026552 -0.019332 -0.042266 0.327836 0.716157 7 C -0.045645 -0.084338 0.027104 0.030268 -0.186952 -0.273609 8 H 0.009361 0.000342 0.001499 -0.000216 -0.010290 -0.045492 9 C -0.068071 -0.016554 0.001291 0.005171 -0.059059 0.013407 10 H -0.010301 -0.013015 -0.000562 0.003616 -0.019921 -0.004301 11 H 0.021762 0.008827 0.000468 0.000418 -0.068786 0.003133 12 C -0.011918 -0.003450 0.000700 -0.004408 -0.003334 0.013177 13 H -0.002535 -0.000546 -0.000577 0.000563 0.013563 0.001396 14 H 0.001508 -0.003125 0.000335 -0.000625 0.010049 0.000388 15 H 0.009928 0.020820 -0.000958 -0.003302 -0.044045 0.006894 16 O 0.072451 0.023858 0.000105 -0.006477 -0.084280 -0.110148 17 O -0.009226 -0.001195 -0.000527 0.001540 0.045024 0.010529 18 H 0.002182 0.000175 -0.000083 0.000187 -0.006771 -0.002429 19 O 0.035502 0.003088 0.004509 -0.004108 0.064848 0.043498 20 O -0.008940 -0.001193 -0.002135 -0.000034 0.019752 -0.000193 7 8 9 10 11 12 1 C -0.045645 0.009361 -0.068071 -0.010301 0.021762 -0.011918 2 H -0.084338 0.000342 -0.016554 -0.013015 0.008827 -0.003450 3 H 0.027104 0.001499 0.001291 -0.000562 0.000468 0.000700 4 H 0.030268 -0.000216 0.005171 0.003616 0.000418 -0.004408 5 C -0.186952 -0.010290 -0.059059 -0.019921 -0.068786 -0.003334 6 H -0.273609 -0.045492 0.013407 -0.004301 0.003133 0.013177 7 C 7.253274 0.043993 -0.328803 0.012466 -0.209808 0.059209 8 H 0.043993 0.746362 -0.016092 0.000426 -0.029164 -0.037351 9 C -0.328803 -0.016092 5.966721 0.444713 0.424026 -0.076086 10 H 0.012466 0.000426 0.444713 0.477286 -0.015550 0.012762 11 H -0.209808 -0.029164 0.424026 -0.015550 0.734740 -0.127454 12 C 0.059209 -0.037351 -0.076086 0.012762 -0.127454 5.862097 13 H -0.003216 -0.020696 0.016589 0.008808 -0.001598 0.407180 14 H 0.031950 0.005716 -0.098549 -0.029292 -0.052377 0.493263 15 H -0.076233 -0.017419 0.062458 -0.003134 0.023723 0.285963 16 O 0.061234 -0.012747 -0.026941 -0.004087 0.005922 0.003262 17 O -0.230576 0.014542 0.016660 -0.002962 0.010439 -0.004424 18 H 0.008026 0.015746 -0.007310 0.000102 0.008722 -0.001480 19 O -0.587212 0.034961 0.014390 -0.013822 0.039456 0.007178 20 O -0.181781 0.008546 0.087420 0.000898 -0.076034 -0.003971 13 14 15 16 17 18 1 C -0.002535 0.001508 0.009928 0.072451 -0.009226 0.002182 2 H -0.000546 -0.003125 0.020820 0.023858 -0.001195 0.000175 3 H -0.000577 0.000335 -0.000958 0.000105 -0.000527 -0.000083 4 H 0.000563 -0.000625 -0.003302 -0.006477 0.001540 0.000187 5 C 0.013563 0.010049 -0.044045 -0.084280 0.045024 -0.006771 6 H 0.001396 0.000388 0.006894 -0.110148 0.010529 -0.002429 7 C -0.003216 0.031950 -0.076233 0.061234 -0.230576 0.008026 8 H -0.020696 0.005716 -0.017419 -0.012747 0.014542 0.015746 9 C 0.016589 -0.098549 0.062458 -0.026941 0.016660 -0.007310 10 H 0.008808 -0.029292 -0.003134 -0.004087 -0.002962 0.000102 11 H -0.001598 -0.052377 0.023723 0.005922 0.010439 0.008722 12 C 0.407180 0.493263 0.285963 0.003262 -0.004424 -0.001480 13 H 0.374834 -0.014194 0.010609 -0.005727 0.007770 0.000021 14 H -0.014194 0.513943 -0.048885 0.001464 0.001592 -0.000170 15 H 0.010609 -0.048885 0.411982 0.006349 0.017583 -0.000316 16 O -0.005727 0.001464 0.006349 8.772022 -0.224726 -0.000309 17 O 0.007770 0.001592 0.017583 -0.224726 8.862639 0.000131 18 H 0.000021 -0.000170 -0.000316 -0.000309 0.000131 0.644232 19 O 0.001926 -0.001012 0.007860 0.003390 -0.001777 0.023826 20 O -0.001788 0.001316 -0.000398 0.001370 0.006108 0.174626 19 20 1 C 0.035502 -0.008940 2 H 0.003088 -0.001193 3 H 0.004509 -0.002135 4 H -0.004108 -0.000034 5 C 0.064848 0.019752 6 H 0.043498 -0.000193 7 C -0.587212 -0.181781 8 H 0.034961 0.008546 9 C 0.014390 0.087420 10 H -0.013822 0.000898 11 H 0.039456 -0.076034 12 C 0.007178 -0.003971 13 H 0.001926 -0.001788 14 H -0.001012 0.001316 15 H 0.007860 -0.000398 16 O 0.003390 0.001370 17 O -0.001777 0.006108 18 H 0.023826 0.174626 19 O 9.036030 -0.169661 20 O -0.169661 8.418855 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.010205 0.000789 -0.012613 0.003506 -0.001832 0.004690 2 H 0.000789 0.002765 -0.006293 0.000243 0.000219 0.004377 3 H -0.012613 -0.006293 0.014094 -0.000382 0.008218 -0.007862 4 H 0.003506 0.000243 -0.000382 0.000160 -0.000479 -0.001831 5 C -0.001832 0.000219 0.008218 -0.000479 0.016113 -0.013974 6 H 0.004690 0.004377 -0.007862 -0.001831 -0.013974 0.044156 7 C -0.006362 -0.004792 0.004750 0.001942 -0.051133 -0.067759 8 H 0.000401 0.000993 -0.001966 -0.000535 0.011269 0.000865 9 C 0.004850 0.001553 0.000100 -0.000111 0.012167 0.003566 10 H -0.002348 -0.001745 0.001590 -0.000009 -0.001040 -0.000534 11 H 0.000417 0.000061 -0.000202 -0.000026 0.003606 0.000506 12 C -0.001708 -0.001359 0.000874 0.000113 -0.000922 -0.001728 13 H -0.000308 -0.000290 0.000184 0.000033 0.000161 -0.000414 14 H -0.000448 -0.000023 -0.000153 -0.000002 0.000748 0.000137 15 H 0.000287 0.000905 -0.000332 -0.000152 -0.002372 0.000479 16 O 0.001871 0.000027 -0.000357 -0.000505 0.000782 0.001787 17 O 0.004210 0.001907 -0.001394 -0.000344 0.017331 0.021088 18 H -0.000201 -0.000068 0.000057 0.000001 -0.000065 -0.000350 19 O -0.000362 -0.000046 0.000515 -0.000150 0.002791 0.008584 20 O 0.000814 0.000405 -0.000764 -0.000052 0.004113 0.002551 7 8 9 10 11 12 1 C -0.006362 0.000401 0.004850 -0.002348 0.000417 -0.001708 2 H -0.004792 0.000993 0.001553 -0.001745 0.000061 -0.001359 3 H 0.004750 -0.001966 0.000100 0.001590 -0.000202 0.000874 4 H 0.001942 -0.000535 -0.000111 -0.000009 -0.000026 0.000113 5 C -0.051133 0.011269 0.012167 -0.001040 0.003606 -0.000922 6 H -0.067759 0.000865 0.003566 -0.000534 0.000506 -0.001728 7 C 1.043672 -0.058130 -0.104674 0.003725 -0.001977 0.025683 8 H -0.058130 -0.079978 0.027666 -0.003609 0.002392 -0.002677 9 C -0.104674 0.027666 0.023545 0.004562 0.000110 -0.007168 10 H 0.003725 -0.003609 0.004562 0.021838 -0.001662 0.003311 11 H -0.001977 0.002392 0.000110 -0.001662 -0.002558 -0.001767 12 C 0.025683 -0.002677 -0.007168 0.003311 -0.001767 0.004015 13 H 0.005437 -0.000123 -0.001568 0.000592 -0.000927 0.000123 14 H -0.002197 0.000256 0.001947 -0.000787 0.001331 -0.000078 15 H -0.000508 -0.000059 0.002246 -0.000547 0.000664 -0.002563 16 O 0.005053 -0.000136 -0.006833 0.001405 -0.001136 0.002895 17 O -0.159277 -0.036366 0.017426 -0.001569 0.003084 -0.007059 18 H 0.006994 -0.001100 -0.001255 0.000146 -0.000310 0.000100 19 O -0.091295 0.012392 0.005368 0.001697 -0.000615 -0.001373 20 O -0.025785 0.004195 0.004841 -0.001791 0.000180 -0.000811 13 14 15 16 17 18 1 C -0.000308 -0.000448 0.000287 0.001871 0.004210 -0.000201 2 H -0.000290 -0.000023 0.000905 0.000027 0.001907 -0.000068 3 H 0.000184 -0.000153 -0.000332 -0.000357 -0.001394 0.000057 4 H 0.000033 -0.000002 -0.000152 -0.000505 -0.000344 0.000001 5 C 0.000161 0.000748 -0.002372 0.000782 0.017331 -0.000065 6 H -0.000414 0.000137 0.000479 0.001787 0.021088 -0.000350 7 C 0.005437 -0.002197 -0.000508 0.005053 -0.159277 0.006994 8 H -0.000123 0.000256 -0.000059 -0.000136 -0.036366 -0.001100 9 C -0.001568 0.001947 0.002246 -0.006833 0.017426 -0.001255 10 H 0.000592 -0.000787 -0.000547 0.001405 -0.001569 0.000146 11 H -0.000927 0.001331 0.000664 -0.001136 0.003084 -0.000310 12 C 0.000123 -0.000078 -0.002563 0.002895 -0.007059 0.000100 13 H 0.002051 0.000475 -0.000939 0.000731 -0.002414 0.000049 14 H 0.000475 -0.002450 -0.001016 0.000072 -0.000236 -0.000018 15 H -0.000939 -0.001016 0.002969 -0.001729 0.002890 0.000012 16 O 0.000731 0.000072 -0.001729 0.058798 -0.036373 0.000061 17 O -0.002414 -0.000236 0.002890 -0.036373 0.616021 -0.000844 18 H 0.000049 -0.000018 0.000012 0.000061 -0.000844 0.001756 19 O -0.000132 -0.000092 0.000039 -0.000035 0.010710 0.000675 20 O -0.000212 0.000175 -0.000091 -0.000372 0.003035 -0.001956 19 20 1 C -0.000362 0.000814 2 H -0.000046 0.000405 3 H 0.000515 -0.000764 4 H -0.000150 -0.000052 5 C 0.002791 0.004113 6 H 0.008584 0.002551 7 C -0.091295 -0.025785 8 H 0.012392 0.004195 9 C 0.005368 0.004841 10 H 0.001697 -0.001791 11 H -0.000615 0.000180 12 C -0.001373 -0.000811 13 H -0.000132 -0.000212 14 H -0.000092 0.000175 15 H 0.000039 -0.000091 16 O -0.000035 -0.000372 17 O 0.010710 0.003035 18 H 0.000675 -0.001956 19 O 0.154784 -0.010094 20 O -0.010094 0.017663 Mulliken charges and spin densities: 1 2 1 C -0.953345 0.005857 2 H 0.329196 -0.000371 3 H 0.267340 -0.001936 4 H 0.136728 0.001417 5 C 0.493559 0.005702 6 H 0.454218 -0.001669 7 C 0.680647 0.523365 8 H 0.307974 -0.124250 9 C -0.355380 -0.011663 10 H 0.155870 0.023227 11 H 0.299133 0.001170 12 C -0.870916 0.007901 13 H 0.207618 0.002508 14 H 0.186705 -0.002357 15 H 0.330521 0.000183 16 O -0.475983 0.026005 17 O -0.519144 0.451824 18 H 0.140892 0.003683 19 O -0.542870 0.093360 20 O -0.272763 -0.003956 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.220081 0.004967 5 C 0.947778 0.004033 7 C 0.680647 0.523365 9 C 0.099624 0.012733 12 C -0.146072 0.008235 16 O -0.475983 0.026005 17 O -0.211170 0.327574 19 O -0.542870 0.093360 20 O -0.131872 -0.000273 APT charges: 1 1 C 0.026140 2 H 0.004963 3 H 0.016926 4 H 0.003821 5 C 0.313841 6 H -0.040166 7 C 0.605748 8 H -0.245284 9 C -0.000169 10 H -0.036638 11 H 0.021834 12 C 0.054320 13 H 0.003887 14 H -0.010668 15 H 0.007370 16 O -0.331369 17 O 0.017968 18 H 0.262343 19 O -0.386853 20 O -0.288016 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051851 5 C 0.273675 7 C 0.605748 9 C -0.014973 12 C 0.054910 16 O -0.331369 17 O -0.227317 19 O -0.386853 20 O -0.025672 Electronic spatial extent (au): = 1261.0756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8987 Y= 0.1834 Z= -1.6517 Tot= 2.5232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.4837 YY= -52.6313 ZZ= -56.2972 XY= -1.2242 XZ= 9.1778 YZ= -0.0329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6796 YY= 2.1728 ZZ= -1.4931 XY= -1.2242 XZ= 9.1778 YZ= -0.0329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.0456 YYY= -7.6290 ZZZ= -0.7612 XYY= 4.1388 XXY= -10.6648 XXZ= 10.5372 XZZ= 11.1704 YZZ= -2.5474 YYZ= 1.7672 XYZ= -7.5130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -666.3994 YYYY= -485.8896 ZZZZ= -375.2176 XXXY= -31.3771 XXXZ= 51.5023 YYYX= -1.7532 YYYZ= -5.9136 ZZZX= 6.9681 ZZZY= 1.5127 XXYY= -188.3681 XXZZ= -169.8081 YYZZ= -143.5061 XXYZ= -12.8421 YYXZ= 4.9293 ZZXY= -7.1879 N-N= 5.152355912860D+02 E-N=-2.197316536330D+03 KE= 4.949777650683D+02 Exact polarizability: 102.153 3.348 81.039 -4.706 -1.434 85.156 Approx polarizability: 105.149 2.315 83.261 -5.008 -0.766 96.653 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00200 2.24663 0.80166 0.74940 2 H(1) -0.00020 -0.87619 -0.31265 -0.29226 3 H(1) 0.00009 0.41061 0.14652 0.13696 4 H(1) 0.00108 4.82360 1.72118 1.60898 5 C(13) -0.01546 -17.38143 -6.20213 -5.79782 6 H(1) 0.00020 0.87597 0.31257 0.29219 7 C(13) 0.04573 51.41139 18.34486 17.14899 8 H(1) -0.01422 -63.58260 -22.68785 -21.20887 9 C(13) 0.00626 7.03187 2.50915 2.34558 10 H(1) 0.01420 63.47759 22.65038 21.17385 11 H(1) 0.00224 10.00197 3.56895 3.33630 12 C(13) 0.00265 2.97507 1.06158 0.99238 13 H(1) 0.00006 0.27603 0.09850 0.09207 14 H(1) -0.00032 -1.42957 -0.51011 -0.47685 15 H(1) -0.00003 -0.12994 -0.04637 -0.04334 16 O(17) 0.04353 -26.38985 -9.41655 -8.80271 17 O(17) 0.04315 -26.15775 -9.33374 -8.72529 18 H(1) 0.00117 5.22794 1.86546 1.74385 19 O(17) 0.02307 -13.98593 -4.99053 -4.66520 20 O(17) 0.02451 -14.85687 -5.30130 -4.95572 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000684 -0.007996 0.007312 2 Atom 0.000614 -0.003008 0.002393 3 Atom -0.002066 -0.003153 0.005219 4 Atom 0.000430 -0.001952 0.001522 5 Atom 0.032204 -0.026439 -0.005765 6 Atom -0.003147 0.005884 -0.002737 7 Atom -0.296863 -0.300697 0.597561 8 Atom 0.028430 -0.093057 0.064627 9 Atom -0.021120 0.015082 0.006038 10 Atom -0.006977 0.001935 0.005042 11 Atom 0.000663 0.005432 -0.006095 12 Atom -0.003587 0.008182 -0.004595 13 Atom -0.004076 0.008414 -0.004338 14 Atom -0.002288 0.004101 -0.001813 15 Atom -0.000489 0.002822 -0.002333 16 Atom -0.064255 0.230431 -0.166176 17 Atom 0.843949 -0.297041 -0.546908 18 Atom 0.006750 -0.003591 -0.003159 19 Atom -0.219279 -0.271611 0.490890 20 Atom -0.020588 -0.005823 0.026410 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000069 0.010397 -0.000071 2 Atom -0.000820 0.004274 -0.001928 3 Atom 0.001145 0.002391 0.002442 4 Atom 0.001833 0.002654 0.001110 5 Atom 0.008478 -0.013039 -0.000518 6 Atom 0.004874 -0.000966 0.006300 7 Atom 0.005328 0.024140 0.049854 8 Atom 0.030400 -0.120200 -0.024981 9 Atom 0.002902 -0.002728 -0.031340 10 Atom 0.000960 -0.001270 -0.004521 11 Atom 0.010102 -0.002164 -0.002262 12 Atom -0.003420 -0.001159 -0.001703 13 Atom -0.001520 -0.001467 0.001380 14 Atom -0.000924 -0.000222 -0.000993 15 Atom -0.004322 0.000693 -0.003365 16 Atom 0.165171 -0.037845 -0.005137 17 Atom 1.156479 -0.919758 -0.573147 18 Atom -0.001662 0.003725 -0.000148 19 Atom 0.048332 -0.225018 -0.141380 20 Atom 0.002091 0.042423 0.022854 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0080 -1.073 -0.383 -0.358 0.0126 0.9999 -0.0039 1 C(13) Bbb -0.0069 -0.928 -0.331 -0.309 0.8073 -0.0125 -0.5900 Bcc 0.0149 2.001 0.714 0.667 0.5900 -0.0043 0.8074 Baa -0.0038 -2.022 -0.722 -0.675 -0.2954 0.8349 0.4645 2 H(1) Bbb -0.0025 -1.343 -0.479 -0.448 0.7385 0.5080 -0.4434 Bcc 0.0063 3.365 1.201 1.122 0.6061 -0.2121 0.7666 Baa -0.0040 -2.134 -0.761 -0.712 -0.3590 0.9211 -0.1509 3 H(1) Bbb -0.0027 -1.420 -0.507 -0.473 0.8881 0.2874 -0.3586 Bcc 0.0067 3.553 1.268 1.185 0.2869 0.2627 0.9212 Baa -0.0030 -1.589 -0.567 -0.530 -0.5353 0.8376 0.1091 4 H(1) Bbb -0.0014 -0.728 -0.260 -0.243 -0.5639 -0.4505 0.6921 Bcc 0.0043 2.317 0.827 0.773 0.6289 0.3090 0.7135 Baa -0.0277 -3.721 -1.328 -1.241 -0.1543 0.9857 -0.0683 5 C(13) Bbb -0.0096 -1.287 -0.459 -0.429 0.2758 0.1094 0.9550 Bcc 0.0373 5.008 1.787 1.670 0.9488 0.1285 -0.2887 Baa -0.0083 -4.440 -1.584 -1.481 0.5812 -0.4882 0.6511 6 H(1) Bbb -0.0020 -1.088 -0.388 -0.363 0.7619 0.0452 -0.6461 Bcc 0.0104 5.528 1.973 1.844 0.2860 0.8716 0.3982 Baa -0.3055 -40.989 -14.626 -13.673 -0.4488 0.8929 -0.0373 7 C(13) Bbb -0.2955 -39.657 -14.150 -13.228 0.8932 0.4469 -0.0491 Bcc 0.6010 80.646 28.777 26.901 0.0272 0.0553 0.9981 Baa -0.1004 -53.591 -19.123 -17.876 -0.2827 0.9573 -0.0610 8 H(1) Bbb -0.0733 -39.097 -13.951 -13.041 0.7068 0.2508 0.6615 Bcc 0.1737 92.689 33.074 30.918 -0.6485 -0.1439 0.7475 Baa -0.0214 -2.878 -1.027 -0.960 0.9018 0.2379 0.3608 9 C(13) Bbb -0.0210 -2.822 -1.007 -0.941 -0.4276 0.6119 0.6654 Bcc 0.0425 5.700 2.034 1.901 0.0625 0.7543 -0.6535 Baa -0.0071 -3.810 -1.360 -1.271 0.9947 -0.0656 0.0794 10 H(1) Bbb -0.0013 -0.689 -0.246 -0.230 0.0072 0.8132 0.5819 Bcc 0.0084 4.500 1.606 1.501 -0.1027 -0.5783 0.8094 Baa -0.0074 -3.965 -1.415 -1.322 0.7719 -0.5502 0.3187 11 H(1) Bbb -0.0065 -3.459 -1.234 -1.154 -0.1618 0.3148 0.9353 Bcc 0.0139 7.423 2.649 2.476 0.6149 0.7735 -0.1540 Baa -0.0062 -0.829 -0.296 -0.276 0.6421 0.2393 0.7283 12 C(13) Bbb -0.0031 -0.411 -0.147 -0.137 0.7253 0.1179 -0.6783 Bcc 0.0092 1.239 0.442 0.413 -0.2482 0.9638 -0.0979 Baa -0.0057 -3.030 -1.081 -1.011 0.6752 0.0006 0.7376 13 H(1) Bbb -0.0031 -1.654 -0.590 -0.552 0.7261 0.1755 -0.6648 Bcc 0.0088 4.685 1.672 1.563 -0.1299 0.9845 0.1181 Baa -0.0026 -1.394 -0.497 -0.465 0.8606 0.1884 0.4731 14 H(1) Bbb -0.0018 -0.943 -0.336 -0.314 -0.4922 0.0694 0.8677 Bcc 0.0044 2.336 0.834 0.779 -0.1306 0.9796 -0.1525 Baa -0.0047 -2.514 -0.897 -0.839 0.4747 0.5713 0.6695 15 H(1) Bbb -0.0022 -1.167 -0.417 -0.389 0.7247 0.1781 -0.6657 Bcc 0.0069 3.682 1.314 1.228 -0.4995 0.8012 -0.3295 Baa -0.1881 13.611 4.857 4.540 0.5114 -0.1915 0.8377 16 O(17) Bbb -0.1172 8.480 3.026 2.829 0.7545 -0.3665 -0.5444 Bcc 0.3053 -22.091 -7.883 -7.369 0.4113 0.9105 -0.0429 Baa -1.0162 73.529 26.237 24.527 -0.4982 0.8635 0.0783 17 O(17) Bbb -1.0043 72.669 25.930 24.240 0.3739 0.1325 0.9180 Bcc 2.0204 -146.198 -52.167 -48.766 0.7823 0.4866 -0.3889 Baa -0.0046 -2.450 -0.874 -0.817 -0.3378 -0.4378 0.8332 18 H(1) Bbb -0.0036 -1.934 -0.690 -0.645 -0.0221 0.8887 0.4580 Bcc 0.0082 4.384 1.564 1.462 0.9410 -0.1363 0.3099 Baa -0.3007 21.756 7.763 7.257 -0.4230 0.9052 0.0414 19 O(17) Bbb -0.2816 20.377 7.271 6.797 0.8631 0.3886 0.3225 Bcc 0.5823 -42.133 -15.034 -14.054 -0.2759 -0.1722 0.9457 Baa -0.0481 3.482 1.242 1.161 0.8067 0.2496 -0.5357 20 O(17) Bbb -0.0101 0.732 0.261 0.244 -0.3752 0.9167 -0.1378 Bcc 0.0582 -4.213 -1.503 -1.405 0.4567 0.3121 0.8331 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----2028.0244 -0.0005 0.0008 0.0008 5.2380 8.4350 Low frequencies --- 14.3774 72.8491 113.8686 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 82.8081282 55.7657155 33.4902950 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 -- -2028.0244 72.8381 113.8403 Red. masses -- 1.1142 3.5654 2.1650 Frc consts -- 2.7000 0.0111 0.0165 IR Inten -- 1146.3278 8.4305 0.6011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.14 0.06 0.02 0.04 -0.10 -0.02 2 1 0.00 0.00 0.00 -0.20 0.06 0.10 -0.02 -0.12 -0.03 3 1 0.00 0.00 0.01 -0.20 0.13 -0.07 0.09 -0.06 0.00 4 1 0.00 0.00 -0.01 -0.13 0.03 0.07 0.08 -0.16 -0.05 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.05 0.00 -0.05 0.00 6 1 0.00 0.00 0.00 0.03 0.00 -0.13 0.01 -0.03 0.06 7 6 -0.01 0.01 0.06 -0.01 0.02 -0.10 -0.01 -0.01 -0.01 8 1 0.72 0.22 -0.65 0.04 0.03 -0.09 -0.04 0.04 -0.01 9 6 0.00 0.00 -0.01 -0.03 0.00 -0.16 -0.05 -0.02 -0.06 10 1 0.00 0.02 0.00 -0.22 -0.03 -0.16 -0.33 -0.03 -0.06 11 1 0.00 -0.01 0.00 0.03 -0.03 -0.33 0.04 -0.07 -0.31 12 6 0.00 0.00 0.00 0.08 0.05 -0.02 0.12 0.03 0.19 13 1 0.00 0.00 0.00 0.33 0.14 -0.02 0.49 0.13 0.20 14 1 0.00 0.00 0.00 -0.01 0.02 -0.16 0.00 -0.01 0.03 15 1 0.00 0.00 0.00 0.01 0.01 0.23 0.01 -0.02 0.56 16 8 0.01 0.00 0.02 0.03 -0.09 0.04 -0.03 0.00 -0.05 17 8 -0.05 -0.02 0.00 0.13 -0.07 -0.02 -0.07 0.08 -0.03 18 1 0.00 0.01 0.00 -0.29 0.04 0.40 0.03 0.11 -0.02 19 8 0.01 -0.01 -0.01 0.01 0.04 -0.05 0.00 0.00 0.03 20 8 0.00 0.00 0.00 -0.05 0.00 0.28 0.00 0.05 -0.05 4 5 6 A A A Frequencies -- 131.8593 185.3244 199.8149 Red. masses -- 3.7134 1.1558 1.2454 Frc consts -- 0.0380 0.0234 0.0293 IR Inten -- 10.4087 114.0329 0.2507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.15 -0.01 0.02 0.02 0.00 -0.05 0.04 0.00 2 1 0.12 -0.15 -0.17 -0.02 0.02 0.02 0.44 0.12 -0.18 3 1 -0.07 -0.36 0.02 0.04 0.06 0.00 -0.30 -0.47 -0.03 4 1 -0.09 -0.06 0.11 0.04 -0.01 -0.03 -0.35 0.46 0.24 5 6 0.00 -0.02 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 6 1 -0.05 -0.01 0.12 0.00 0.01 0.00 -0.05 -0.01 -0.04 7 6 0.02 -0.04 -0.08 0.01 0.00 0.00 0.01 -0.03 0.00 8 1 0.10 -0.05 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.01 9 6 -0.04 0.02 0.07 -0.01 0.01 0.00 0.00 -0.03 -0.01 10 1 -0.01 0.14 0.06 -0.02 0.01 0.00 -0.01 -0.03 -0.01 11 1 -0.06 0.03 0.13 -0.01 0.02 -0.01 0.00 -0.02 -0.03 12 6 -0.10 -0.08 0.14 -0.03 -0.02 0.01 0.00 -0.05 0.01 13 1 -0.29 -0.35 0.14 -0.04 -0.04 0.01 0.03 -0.05 0.01 14 1 -0.02 0.00 0.42 -0.04 -0.01 0.03 -0.02 -0.04 0.01 15 1 -0.05 0.03 -0.09 -0.02 -0.02 -0.01 0.00 -0.06 0.04 16 8 0.05 0.14 -0.03 0.00 0.01 0.00 0.00 0.01 -0.02 17 8 0.06 0.16 -0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 18 1 -0.19 -0.18 0.13 -0.41 0.66 0.61 0.05 0.14 0.03 19 8 0.04 0.02 -0.22 0.00 -0.02 0.01 0.03 -0.02 0.06 20 8 -0.01 -0.06 0.14 0.03 -0.06 -0.06 0.01 0.06 -0.01 7 8 9 A A A Frequencies -- 207.4757 221.2081 258.2122 Red. masses -- 2.1653 1.5894 4.3755 Frc consts -- 0.0549 0.0458 0.1719 IR Inten -- 3.6772 2.1514 1.0596 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.01 -0.07 0.04 0.01 0.17 0.01 -0.03 2 1 -0.03 0.16 0.13 -0.29 0.02 0.18 0.22 0.01 -0.11 3 1 0.11 0.33 -0.02 -0.02 0.31 -0.06 0.35 0.00 0.15 4 1 0.10 0.10 -0.14 0.04 -0.12 -0.07 0.20 0.01 -0.24 5 6 0.01 0.02 -0.01 -0.02 -0.02 -0.02 -0.08 0.03 0.08 6 1 -0.05 -0.01 -0.07 -0.05 -0.03 -0.05 -0.27 0.01 0.20 7 6 0.03 -0.04 0.00 0.00 -0.05 -0.03 -0.02 -0.08 0.03 8 1 0.05 0.01 -0.01 0.01 0.01 -0.04 0.02 -0.19 0.11 9 6 -0.06 -0.05 -0.04 0.00 -0.06 -0.05 -0.10 -0.11 -0.08 10 1 -0.12 -0.08 -0.04 -0.05 -0.04 -0.05 -0.27 -0.23 -0.08 11 1 -0.07 0.04 -0.10 0.01 -0.07 -0.08 -0.05 -0.10 -0.28 12 6 -0.14 -0.16 0.01 0.03 -0.07 0.03 0.02 -0.01 -0.04 13 1 0.12 0.06 0.01 -0.23 -0.45 0.03 0.04 -0.04 -0.04 14 1 -0.42 -0.18 -0.25 0.28 0.02 0.44 0.16 -0.03 0.00 15 1 -0.16 -0.42 0.31 0.07 0.21 -0.30 -0.01 0.14 -0.03 16 8 0.03 0.04 0.00 0.01 0.01 -0.01 0.02 0.28 0.05 17 8 0.03 0.10 0.00 0.01 0.05 -0.02 0.03 -0.24 0.04 18 1 0.12 -0.17 -0.12 0.11 0.10 -0.03 -0.05 0.11 0.02 19 8 0.03 -0.05 0.02 0.04 -0.04 0.08 0.01 -0.01 -0.07 20 8 0.02 -0.02 0.02 0.00 0.09 0.00 -0.07 0.11 0.03 10 11 12 A A A Frequencies -- 271.8968 289.9785 339.0102 Red. masses -- 2.2620 4.6129 4.0297 Frc consts -- 0.0985 0.2285 0.2729 IR Inten -- 1.3602 2.8365 2.7700 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.06 -0.02 0.08 0.12 0.06 0.07 -0.04 -0.12 2 1 0.43 0.11 -0.10 0.24 0.19 0.23 0.10 -0.05 -0.23 3 1 0.18 -0.13 0.07 0.08 0.16 0.04 0.22 -0.08 0.03 4 1 0.05 0.26 -0.10 0.00 0.28 -0.11 0.11 -0.07 -0.25 5 6 0.03 -0.01 0.02 -0.01 -0.14 0.05 -0.06 0.02 -0.04 6 1 0.09 -0.01 -0.03 -0.05 -0.16 -0.04 -0.03 0.02 -0.06 7 6 -0.03 0.05 0.00 -0.02 -0.15 0.04 -0.07 -0.01 -0.08 8 1 0.00 0.12 -0.01 -0.02 -0.15 0.07 0.12 0.10 -0.15 9 6 -0.09 0.03 -0.11 0.00 -0.13 0.09 0.14 0.01 0.08 10 1 -0.25 -0.01 -0.11 0.11 -0.18 0.09 0.40 0.17 0.08 11 1 -0.04 0.03 -0.26 0.00 -0.20 0.15 0.06 -0.07 0.38 12 6 -0.03 0.04 0.02 0.10 0.04 -0.08 0.05 -0.07 0.03 13 1 -0.17 -0.26 0.02 0.05 0.19 -0.08 0.12 0.04 0.03 14 1 0.15 0.11 0.33 0.26 -0.04 -0.20 -0.10 -0.08 -0.09 15 1 -0.02 0.27 -0.19 0.08 0.14 -0.09 0.07 -0.24 0.12 16 8 0.00 -0.12 0.05 -0.05 -0.15 0.03 0.01 -0.04 0.08 17 8 0.05 0.05 0.03 -0.11 0.15 0.07 0.19 0.07 -0.01 18 1 -0.01 -0.17 -0.07 -0.19 0.20 0.12 -0.11 0.22 0.00 19 8 -0.08 0.00 0.03 0.07 0.03 -0.26 -0.13 -0.08 0.05 20 8 -0.04 -0.09 -0.01 -0.04 0.13 0.02 -0.24 0.13 -0.01 13 14 15 A A A Frequencies -- 394.4645 484.6877 563.5399 Red. masses -- 3.6569 4.8915 2.6531 Frc consts -- 0.3353 0.6770 0.4964 IR Inten -- 0.2365 3.9164 0.5331 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 0.05 0.02 0.22 0.05 0.01 0.16 2 1 0.00 -0.03 -0.09 -0.02 0.04 0.46 0.24 0.09 0.42 3 1 0.07 -0.07 0.11 -0.23 0.11 -0.07 0.12 0.15 0.16 4 1 0.05 -0.04 0.08 -0.01 0.06 0.50 -0.02 0.19 -0.12 5 6 -0.01 0.12 0.07 0.26 -0.04 0.04 -0.08 -0.16 0.10 6 1 0.11 0.15 0.08 0.30 -0.02 0.09 -0.10 -0.13 0.27 7 6 0.04 0.13 -0.01 0.05 0.02 0.06 -0.03 -0.01 -0.18 8 1 -0.13 0.07 0.07 0.01 0.00 0.12 -0.03 0.10 -0.18 9 6 0.20 0.03 -0.14 0.02 0.02 -0.01 0.04 0.10 -0.07 10 1 0.14 -0.02 -0.14 -0.06 -0.05 -0.01 0.33 0.37 -0.07 11 1 0.19 0.07 -0.16 0.01 0.08 -0.09 -0.03 0.01 0.27 12 6 0.08 -0.24 0.00 -0.01 -0.01 -0.01 -0.02 0.03 0.01 13 1 0.09 -0.49 0.00 -0.01 -0.03 -0.01 0.08 -0.03 0.01 14 1 -0.21 -0.11 0.22 -0.03 0.00 0.01 -0.13 0.07 0.05 15 1 0.13 -0.43 -0.02 0.00 -0.02 -0.01 -0.03 -0.02 0.10 16 8 -0.10 -0.04 0.05 0.18 0.04 -0.18 -0.07 0.03 -0.02 17 8 -0.14 -0.04 0.06 -0.06 -0.03 -0.07 0.00 -0.04 -0.10 18 1 -0.10 -0.01 0.01 -0.16 0.06 -0.03 0.05 -0.01 -0.01 19 8 -0.02 0.10 -0.10 -0.13 -0.06 -0.02 0.03 -0.03 0.03 20 8 -0.01 0.02 0.01 -0.26 0.02 -0.02 0.05 0.00 0.01 16 17 18 A A A Frequencies -- 622.0040 669.2110 759.3010 Red. masses -- 6.6700 4.9740 1.8088 Frc consts -- 1.5204 1.3125 0.6144 IR Inten -- 8.6814 9.7357 4.5555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.04 -0.01 -0.15 0.04 0.02 0.06 2 1 -0.07 -0.04 -0.24 0.09 0.06 0.11 -0.10 -0.05 -0.13 3 1 0.03 -0.08 0.01 -0.07 0.12 -0.24 0.01 -0.09 0.08 4 1 0.05 -0.10 0.02 -0.12 0.14 -0.29 0.11 -0.13 0.28 5 6 0.05 0.12 -0.02 0.05 -0.21 -0.09 0.07 0.15 -0.01 6 1 0.04 0.10 -0.11 0.03 -0.21 -0.09 0.11 0.14 -0.07 7 6 0.18 -0.09 -0.18 -0.11 0.01 -0.11 -0.05 0.00 -0.10 8 1 -0.04 -0.20 0.03 -0.09 -0.02 0.09 -0.02 0.06 -0.05 9 6 0.05 0.19 -0.09 -0.01 0.02 -0.08 -0.11 -0.11 -0.03 10 1 -0.07 0.35 -0.09 0.38 0.20 -0.08 0.39 0.09 -0.03 11 1 0.02 0.33 -0.15 -0.07 -0.13 0.32 -0.25 -0.13 0.46 12 6 -0.10 0.16 0.03 0.02 -0.03 -0.01 -0.01 -0.03 -0.01 13 1 -0.10 0.13 0.03 0.20 -0.16 -0.01 0.27 -0.04 0.00 14 1 -0.16 0.19 0.05 -0.05 0.02 0.08 0.26 -0.09 0.00 15 1 -0.09 0.11 0.01 -0.02 -0.02 0.14 -0.15 0.28 0.20 16 8 0.01 -0.03 0.08 0.24 0.08 0.01 -0.01 -0.02 0.01 17 8 -0.18 -0.02 0.20 -0.14 -0.02 0.28 -0.02 -0.01 0.00 18 1 0.16 0.12 -0.03 -0.07 -0.07 0.00 0.01 -0.01 0.00 19 8 0.14 -0.36 -0.05 -0.06 0.13 0.05 0.01 0.00 0.01 20 8 -0.09 0.07 0.03 0.02 -0.04 -0.01 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 847.2394 907.3673 957.8778 Red. masses -- 1.7197 1.9989 1.9168 Frc consts -- 0.7273 0.9696 1.0362 IR Inten -- 11.7148 5.2507 10.7502 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.06 -0.08 0.04 0.10 -0.08 -0.03 -0.04 2 1 -0.02 0.01 0.02 0.04 -0.01 -0.39 0.15 0.04 0.06 3 1 -0.07 0.03 -0.11 0.38 -0.19 0.62 0.09 0.09 0.06 4 1 -0.04 0.02 -0.05 0.08 -0.13 -0.26 -0.13 0.13 -0.41 5 6 -0.01 -0.04 0.01 -0.13 0.03 0.04 -0.02 0.00 0.06 6 1 -0.09 -0.05 0.04 -0.10 -0.03 -0.26 0.11 0.05 0.20 7 6 0.06 -0.01 0.18 0.00 -0.01 0.03 0.15 0.07 -0.02 8 1 -0.01 -0.04 0.14 -0.01 -0.07 0.05 -0.02 0.04 0.00 9 6 0.01 0.03 -0.09 0.01 0.01 -0.01 -0.04 0.00 0.03 10 1 0.45 -0.20 -0.08 0.05 -0.06 -0.01 -0.07 0.14 0.03 11 1 -0.15 0.22 0.23 0.00 0.02 0.00 -0.14 0.32 0.02 12 6 -0.04 0.04 -0.04 -0.01 0.02 -0.01 0.00 -0.11 0.00 13 1 0.38 -0.29 -0.02 0.05 -0.06 0.00 0.09 0.18 -0.01 14 1 -0.06 0.16 0.28 -0.06 0.05 0.06 0.47 -0.27 -0.20 15 1 -0.19 0.19 0.31 -0.02 0.00 0.04 -0.09 0.29 -0.01 16 8 -0.03 0.00 0.00 0.17 -0.05 -0.07 0.02 -0.01 0.03 17 8 0.03 0.01 -0.03 -0.04 0.01 -0.04 -0.03 0.00 -0.04 18 1 0.00 0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 19 8 0.01 -0.03 -0.03 -0.02 0.00 0.00 0.07 0.04 0.02 20 8 -0.02 0.00 0.00 0.02 0.01 0.00 -0.10 -0.04 -0.02 22 23 24 A A A Frequencies -- 995.5590 1024.4899 1044.7257 Red. masses -- 5.2867 5.9893 1.9043 Frc consts -- 3.0872 3.7038 1.2246 IR Inten -- 32.0667 16.2101 10.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.07 -0.01 0.00 -0.07 0.06 0.06 0.01 2 1 -0.13 -0.04 -0.22 0.00 0.01 -0.07 -0.23 -0.05 -0.22 3 1 0.05 -0.16 0.17 -0.06 0.05 -0.14 -0.09 -0.16 -0.04 4 1 0.16 -0.18 0.26 -0.03 0.03 -0.09 0.17 -0.18 0.39 5 6 -0.01 -0.03 -0.06 0.09 0.00 0.02 -0.02 -0.09 -0.04 6 1 -0.26 -0.12 -0.29 0.13 0.03 0.12 -0.30 -0.19 -0.27 7 6 0.04 -0.12 -0.05 -0.04 0.00 -0.01 0.01 -0.04 0.05 8 1 0.11 -0.18 -0.11 -0.29 0.01 0.21 -0.04 -0.05 0.07 9 6 0.04 -0.03 -0.02 0.03 -0.11 -0.04 -0.08 0.15 0.00 10 1 0.08 -0.07 -0.03 0.11 -0.06 -0.04 -0.12 0.40 0.00 11 1 0.08 -0.15 -0.03 0.12 -0.43 0.03 -0.14 0.26 0.07 12 6 -0.02 0.09 0.00 -0.03 0.10 0.04 0.09 -0.10 -0.03 13 1 -0.06 -0.10 0.01 -0.19 -0.01 0.04 0.07 0.01 -0.04 14 1 -0.30 0.19 0.13 -0.35 0.19 0.09 0.18 -0.14 -0.12 15 1 0.04 -0.15 0.03 0.06 -0.17 -0.03 0.10 -0.04 -0.10 16 8 -0.08 0.01 -0.02 0.16 0.01 0.37 0.01 0.02 0.07 17 8 0.03 0.00 0.05 -0.17 0.01 -0.33 -0.02 0.01 -0.05 18 1 -0.01 -0.02 -0.08 0.01 0.00 -0.02 -0.01 -0.01 0.00 19 8 0.28 0.23 0.10 0.05 0.02 0.00 -0.02 0.00 0.00 20 8 -0.27 -0.15 -0.07 -0.03 -0.02 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1077.8179 1097.5813 1134.9125 Red. masses -- 2.3343 2.0403 2.2792 Frc consts -- 1.5977 1.4482 1.7297 IR Inten -- 4.1579 18.7504 4.1845 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.03 -0.03 0.05 -0.09 0.06 0.05 -0.09 2 1 -0.20 -0.03 -0.16 -0.14 0.00 -0.24 -0.27 -0.02 -0.12 3 1 -0.11 -0.10 -0.10 -0.08 -0.01 -0.11 -0.21 -0.04 -0.30 4 1 0.10 -0.11 0.26 -0.01 -0.01 -0.03 0.04 -0.01 0.27 5 6 -0.04 -0.06 0.04 0.01 0.01 0.18 -0.09 0.01 0.18 6 1 -0.25 -0.11 -0.04 -0.01 0.02 0.29 -0.12 0.02 0.35 7 6 0.11 -0.04 -0.01 -0.02 0.01 0.07 0.05 -0.04 -0.14 8 1 -0.01 0.23 -0.01 -0.03 0.33 0.10 0.12 -0.05 -0.13 9 6 0.16 -0.10 -0.10 -0.09 -0.01 -0.08 -0.01 0.01 0.12 10 1 0.15 0.06 -0.11 0.11 0.39 -0.08 -0.16 -0.29 0.12 11 1 0.10 0.01 -0.05 -0.07 -0.33 0.24 0.03 0.15 -0.14 12 6 -0.14 0.02 0.12 0.07 0.01 0.05 0.00 0.02 -0.09 13 1 -0.22 0.43 0.11 -0.25 0.09 0.04 0.26 -0.28 -0.07 14 1 0.23 -0.15 -0.18 -0.17 0.01 -0.11 -0.06 0.13 0.20 15 1 -0.17 0.34 -0.04 0.22 -0.25 -0.21 -0.07 -0.02 0.18 16 8 0.00 -0.01 -0.01 0.02 -0.03 -0.09 0.07 -0.05 -0.02 17 8 0.00 -0.01 0.01 0.02 -0.01 0.02 -0.02 0.00 -0.02 18 1 -0.11 -0.05 0.00 0.04 0.03 0.00 -0.05 -0.03 0.00 19 8 -0.09 0.06 0.00 0.06 -0.03 -0.02 -0.03 0.03 0.03 20 8 0.02 0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1180.0367 1186.0498 1227.9560 Red. masses -- 2.3390 2.5170 1.4860 Frc consts -- 1.9190 2.0861 1.3202 IR Inten -- 11.7892 49.4243 8.3775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.10 0.00 -0.04 -0.04 0.01 0.03 -0.06 0.02 2 1 -0.04 0.02 -0.54 0.12 0.01 0.05 0.06 -0.01 0.24 3 1 0.12 -0.15 0.29 0.06 0.09 0.04 0.00 0.06 -0.05 4 1 0.12 -0.19 -0.22 -0.07 0.06 -0.19 -0.05 0.07 0.05 5 6 0.19 -0.15 0.02 0.06 0.07 0.00 -0.07 0.03 -0.07 6 1 0.19 -0.15 0.00 -0.13 0.04 0.08 -0.32 -0.04 -0.20 7 6 0.08 0.02 -0.06 0.22 -0.13 -0.02 0.12 0.02 -0.01 8 1 -0.09 0.45 -0.05 0.23 -0.59 -0.08 -0.20 0.78 0.03 9 6 -0.02 -0.02 0.07 -0.09 -0.03 -0.04 -0.06 -0.05 0.04 10 1 -0.06 -0.18 0.07 0.12 0.24 -0.04 0.01 -0.06 0.04 11 1 0.01 -0.03 -0.04 -0.15 0.00 0.13 -0.07 -0.01 0.05 12 6 0.00 0.02 -0.04 0.07 0.05 0.01 0.04 0.03 -0.02 13 1 0.09 -0.13 -0.03 -0.16 -0.08 0.01 -0.04 -0.10 -0.01 14 1 -0.04 0.08 0.11 -0.24 0.10 -0.03 -0.14 0.09 0.06 15 1 -0.01 -0.07 0.08 0.18 -0.25 -0.10 0.07 -0.14 0.02 16 8 -0.11 0.06 0.02 -0.04 -0.02 0.01 0.02 -0.01 0.01 17 8 0.01 -0.02 0.01 0.00 0.01 0.00 -0.01 -0.02 0.02 18 1 -0.03 -0.02 0.00 -0.19 -0.09 0.00 -0.03 -0.01 0.00 19 8 -0.05 -0.01 -0.01 -0.14 0.07 0.04 -0.01 -0.01 -0.01 20 8 0.01 0.01 0.00 0.04 0.02 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1254.8653 1305.7018 1343.1313 Red. masses -- 2.3468 1.3177 1.2183 Frc consts -- 2.1773 1.3236 1.2949 IR Inten -- 6.1835 3.4673 2.4734 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.01 0.01 0.00 0.00 0.02 0.00 -0.01 2 1 -0.15 -0.02 -0.04 -0.02 0.00 0.02 -0.07 -0.01 0.04 3 1 -0.08 -0.12 -0.04 -0.01 -0.02 -0.01 -0.04 -0.04 -0.05 4 1 0.08 -0.05 0.16 0.00 0.00 0.03 -0.01 0.04 0.03 5 6 -0.10 -0.10 -0.03 -0.03 -0.02 -0.01 -0.07 -0.02 0.04 6 1 0.17 -0.06 -0.13 -0.01 -0.03 -0.08 0.73 0.07 -0.38 7 6 0.10 0.25 -0.04 0.06 0.09 0.03 0.00 -0.05 0.01 8 1 0.08 -0.50 -0.08 0.04 -0.18 0.03 -0.03 0.08 -0.02 9 6 -0.08 -0.06 -0.01 0.02 -0.06 0.03 0.01 -0.07 0.00 10 1 0.29 -0.48 -0.01 -0.29 0.64 0.03 -0.07 0.25 -0.01 11 1 -0.09 -0.10 0.10 0.19 -0.51 -0.01 -0.14 0.38 0.01 12 6 0.03 0.03 0.06 -0.05 0.01 -0.08 0.03 0.02 -0.01 13 1 -0.18 0.01 0.05 0.18 -0.13 -0.07 -0.07 -0.03 -0.01 14 1 -0.07 -0.03 -0.14 0.03 0.07 0.15 -0.12 0.08 0.04 15 1 0.14 -0.15 -0.13 -0.14 0.06 0.18 0.02 -0.03 0.04 16 8 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.03 0.00 17 8 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.15 0.08 0.01 0.05 0.04 0.00 -0.09 -0.05 -0.01 19 8 0.00 -0.05 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 20 8 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1370.7398 1411.8590 1421.1971 Red. masses -- 1.3560 1.3293 1.2028 Frc consts -- 1.5012 1.5612 1.4314 IR Inten -- 8.0297 3.6060 64.5228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.02 -0.03 0.08 -0.03 0.00 -0.07 2 1 0.02 0.06 0.06 -0.03 -0.10 -0.33 0.06 0.06 0.21 3 1 0.11 -0.14 0.18 -0.26 0.15 -0.27 0.20 -0.02 0.16 4 1 0.10 -0.15 0.19 -0.02 0.11 -0.36 -0.03 -0.04 0.22 5 6 -0.02 -0.02 -0.12 0.05 0.01 0.03 0.02 0.01 0.04 6 1 -0.04 0.11 0.72 -0.38 -0.10 -0.15 -0.01 -0.03 -0.14 7 6 -0.02 0.02 0.02 -0.05 0.05 -0.01 0.01 -0.03 -0.02 8 1 -0.06 -0.01 0.00 0.03 -0.09 0.01 0.02 0.01 -0.01 9 6 0.02 -0.09 0.00 0.04 -0.09 0.00 0.00 0.00 0.00 10 1 -0.07 0.24 0.00 -0.11 0.14 0.00 0.03 -0.01 0.00 11 1 -0.15 0.40 -0.01 -0.15 0.42 0.04 0.00 0.02 -0.03 12 6 0.03 0.02 -0.01 0.01 0.03 0.00 0.02 -0.02 -0.01 13 1 -0.13 -0.04 -0.01 -0.05 -0.07 0.00 -0.10 0.09 -0.01 14 1 -0.11 0.07 0.03 -0.02 0.04 0.00 -0.11 0.04 0.06 15 1 0.00 -0.02 0.09 0.02 -0.07 0.04 -0.04 0.11 0.06 16 8 0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.02 0.00 0.28 0.15 0.03 0.75 0.41 0.08 19 8 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.03 -0.03 20 8 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.04 0.03 37 38 39 A A A Frequencies -- 1428.8006 1435.8979 1480.9828 Red. masses -- 1.4837 1.2199 1.0695 Frc consts -- 1.7846 1.4819 1.3820 IR Inten -- 26.2725 9.3088 5.3589 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.10 -0.01 0.00 -0.02 0.02 0.01 -0.01 2 1 -0.12 -0.08 -0.28 0.02 0.01 0.04 -0.24 -0.02 0.18 3 1 -0.32 -0.04 -0.22 0.09 0.04 0.06 0.00 -0.27 0.09 4 1 0.09 0.03 -0.33 -0.03 0.01 0.12 -0.03 0.10 -0.14 5 6 -0.07 0.00 -0.09 -0.01 0.00 0.00 0.01 0.00 -0.01 6 1 0.37 0.16 0.34 0.06 0.02 0.02 0.00 0.01 0.02 7 6 0.05 -0.08 0.02 0.00 -0.02 0.01 0.01 -0.01 -0.01 8 1 -0.07 0.12 -0.02 -0.01 0.05 0.00 0.00 0.00 0.00 9 6 -0.03 0.06 0.00 0.01 -0.01 0.00 0.05 0.02 -0.04 10 1 0.09 -0.04 0.00 0.01 0.06 -0.01 -0.56 -0.21 -0.02 11 1 0.09 -0.25 -0.04 0.00 0.05 -0.03 -0.14 -0.05 0.61 12 6 -0.01 -0.02 0.00 -0.08 0.09 0.04 0.00 0.00 0.01 13 1 0.07 0.07 0.00 0.35 -0.44 0.04 0.10 -0.03 0.01 14 1 0.03 -0.01 0.04 0.42 -0.16 -0.32 -0.09 0.01 -0.05 15 1 0.00 0.02 -0.05 0.16 -0.44 -0.24 0.03 0.06 -0.11 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.38 0.21 0.04 0.16 0.09 0.02 0.03 0.02 0.01 19 8 -0.03 0.03 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 20 8 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1492.8512 1504.1607 1508.0393 Red. masses -- 1.0507 1.0420 1.0553 Frc consts -- 1.3796 1.3890 1.4140 IR Inten -- 5.3468 4.7323 9.7190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 -0.03 0.00 0.01 -0.03 0.01 0.00 2 1 0.10 -0.06 -0.41 0.44 0.09 -0.10 0.40 0.11 0.05 3 1 0.24 0.55 -0.01 -0.11 0.19 -0.16 -0.16 0.03 -0.14 4 1 -0.18 0.18 0.37 0.18 -0.32 0.09 0.22 -0.36 0.01 5 6 -0.02 -0.02 -0.02 -0.02 0.00 0.01 -0.02 0.01 0.01 6 1 0.09 0.01 0.09 0.04 0.01 -0.02 0.04 0.01 -0.04 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 8 1 -0.02 -0.01 -0.02 0.00 0.02 0.00 0.01 -0.01 0.00 9 6 0.01 0.00 -0.02 0.01 0.01 0.01 0.01 0.02 -0.03 10 1 -0.18 -0.08 -0.01 -0.13 -0.01 0.01 -0.17 -0.12 -0.02 11 1 -0.06 0.00 0.22 0.00 -0.05 0.09 -0.05 -0.04 0.23 12 6 -0.01 -0.01 0.00 0.02 0.00 0.03 0.00 0.02 -0.03 13 1 0.13 0.23 0.00 0.07 -0.33 0.02 -0.27 0.12 -0.02 14 1 -0.01 0.07 0.21 -0.34 -0.06 -0.38 0.38 -0.01 0.19 15 1 0.05 -0.06 -0.13 -0.04 0.39 -0.13 -0.02 -0.36 0.32 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1511.9748 1762.9668 3025.7445 Red. masses -- 1.0540 1.0447 1.0712 Frc consts -- 1.4197 1.9130 5.7781 IR Inten -- 3.4979 12.7211 15.9349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.19 0.08 0.16 0.00 0.00 -0.01 0.00 0.01 0.00 3 1 -0.13 -0.14 -0.06 0.01 0.00 0.01 0.00 0.00 -0.01 4 1 0.16 -0.24 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 6 1 -0.04 -0.01 -0.05 0.04 0.01 0.02 0.01 -0.03 0.01 7 6 0.00 0.01 -0.01 -0.01 0.00 -0.04 0.00 0.00 0.00 8 1 0.01 -0.02 0.00 0.65 0.14 0.74 0.00 0.00 0.00 9 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.07 10 1 0.04 0.05 0.01 0.01 -0.01 0.00 0.02 0.01 0.97 11 1 -0.04 0.09 -0.05 0.00 0.01 0.00 -0.18 -0.06 -0.08 12 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.48 0.37 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 14 1 -0.11 0.12 0.33 -0.01 0.00 0.00 0.01 0.03 -0.01 15 1 0.16 -0.07 -0.48 0.00 0.00 0.00 -0.01 -0.01 0.00 16 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3039.1276 3065.3723 3066.9625 Red. masses -- 1.0838 1.0360 1.0359 Frc consts -- 5.8978 5.7353 5.7408 IR Inten -- 25.2565 17.4261 12.5799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 0.04 2 1 0.01 -0.05 0.00 0.06 -0.27 0.04 -0.10 0.45 -0.06 3 1 0.04 -0.01 -0.03 -0.20 0.09 0.21 0.35 -0.16 -0.36 4 1 -0.04 -0.03 0.00 0.24 0.16 0.02 -0.41 -0.27 -0.04 5 6 0.02 -0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.20 0.96 -0.15 0.00 0.01 0.00 0.01 -0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 -0.03 -0.02 0.01 -0.02 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.53 0.00 0.00 0.32 14 1 0.00 0.01 0.00 0.12 0.48 -0.18 0.07 0.29 -0.10 15 1 0.00 0.00 0.00 -0.39 -0.11 -0.13 -0.21 -0.06 -0.08 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3127.5972 3136.7826 3143.6679 Red. masses -- 1.0908 1.1029 1.1021 Frc consts -- 6.2864 6.3939 6.4174 IR Inten -- 0.4474 17.1568 8.1057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.01 0.03 2 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.09 0.02 3 1 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.46 -0.22 -0.50 4 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.56 0.38 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.15 0.00 0.00 -0.09 0.00 0.00 -0.01 11 1 0.80 0.27 0.25 -0.09 -0.03 -0.03 -0.02 -0.01 -0.01 12 6 0.03 0.01 0.02 -0.01 -0.05 0.07 0.00 0.00 0.00 13 1 0.01 0.00 -0.21 0.00 -0.02 -0.69 0.00 0.00 -0.01 14 1 -0.01 -0.06 0.03 0.15 0.65 -0.22 0.00 0.01 0.00 15 1 -0.34 -0.10 -0.12 0.00 -0.01 0.02 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3150.3482 3154.6116 3827.2506 Red. masses -- 1.1015 1.1007 1.0684 Frc consts -- 6.4412 6.4539 9.2203 IR Inten -- 28.0085 8.0728 64.5376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 2 1 -0.13 0.57 -0.09 -0.13 0.56 -0.09 0.00 0.00 0.00 3 1 -0.15 0.06 0.16 -0.14 0.05 0.15 0.00 0.00 0.00 4 1 0.27 0.17 0.03 0.25 0.15 0.03 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.01 0.05 -0.01 -0.01 0.06 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.00 11 1 0.28 0.09 0.08 -0.26 -0.08 -0.08 0.00 0.00 0.00 12 6 -0.04 -0.03 -0.02 0.05 0.03 0.02 0.00 0.00 0.00 13 1 -0.01 0.00 0.19 0.01 0.00 -0.20 0.00 0.00 0.00 14 1 0.04 0.22 -0.08 -0.04 -0.22 0.08 0.00 0.00 0.00 15 1 0.50 0.13 0.17 -0.53 -0.14 -0.18 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.28 0.56 -0.78 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 977.524591458.938231585.60682 X 0.99808 -0.00216 0.06190 Y -0.00138 0.99837 0.05702 Z -0.06192 -0.05699 0.99645 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08861 0.05937 0.05463 Rotational constants (GHZ): 1.84624 1.23702 1.13820 1 imaginary frequencies ignored. Zero-point vibrational energy 421306.3 (Joules/Mol) 100.69462 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.80 163.79 189.72 266.64 287.49 (Kelvin) 298.51 318.27 371.51 391.20 417.21 487.76 567.55 697.36 810.81 894.92 962.84 1092.46 1218.99 1305.50 1378.17 1432.39 1474.01 1503.13 1550.74 1579.17 1632.88 1697.81 1706.46 1766.75 1805.47 1878.61 1932.46 1972.19 2031.35 2044.78 2055.72 2065.93 2130.80 2147.88 2164.15 2169.73 2175.39 2536.51 4353.37 4372.62 4410.38 4412.67 4499.91 4513.12 4523.03 4532.64 4538.78 5506.55 Zero-point correction= 0.160467 (Hartree/Particle) Thermal correction to Energy= 0.171012 Thermal correction to Enthalpy= 0.171957 Thermal correction to Gibbs Free Energy= 0.124357 Sum of electronic and zero-point Energies= -497.650336 Sum of electronic and thermal Energies= -497.639790 Sum of electronic and thermal Enthalpies= -497.638846 Sum of electronic and thermal Free Energies= -497.686446 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.312 37.727 100.181 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.204 Vibrational 105.534 31.765 28.986 Vibration 1 0.599 1.967 4.075 Vibration 2 0.607 1.938 3.202 Vibration 3 0.612 1.921 2.919 Vibration 4 0.631 1.860 2.274 Vibration 5 0.638 1.840 2.135 Vibration 6 0.641 1.829 2.066 Vibration 7 0.648 1.809 1.949 Vibration 8 0.667 1.749 1.674 Vibration 9 0.675 1.725 1.584 Vibration 10 0.686 1.692 1.474 Vibration 11 0.719 1.598 1.217 Vibration 12 0.761 1.482 0.983 Vibration 13 0.841 1.284 0.698 Vibration 14 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.630674D-57 -57.200195 -131.708316 Total V=0 0.406806D+17 16.609387 38.244528 Vib (Bot) 0.949458D-71 -71.022524 -163.535406 Vib (Bot) 1 0.283042D+01 0.451850 1.040423 Vib (Bot) 2 0.179762D+01 0.254698 0.586465 Vib (Bot) 3 0.154536D+01 0.189029 0.435255 Vib (Bot) 4 0.108176D+01 0.034132 0.078591 Vib (Bot) 5 0.997971D+00 -0.000882 -0.002031 Vib (Bot) 6 0.958262D+00 -0.018516 -0.042634 Vib (Bot) 7 0.893744D+00 -0.048787 -0.112336 Vib (Bot) 8 0.752877D+00 -0.123276 -0.283854 Vib (Bot) 9 0.710101D+00 -0.148680 -0.342348 Vib (Bot) 10 0.659482D+00 -0.180797 -0.416301 Vib (Bot) 11 0.548069D+00 -0.261164 -0.601353 Vib (Bot) 12 0.453667D+00 -0.343263 -0.790392 Vib (Bot) 13 0.343671D+00 -0.463858 -1.068072 Vib (Bot) 14 0.274845D+00 -0.560912 -1.291547 Vib (V=0) 0.612432D+03 2.787058 6.417438 Vib (V=0) 1 0.337424D+01 0.528176 1.216170 Vib (V=0) 2 0.236586D+01 0.373990 0.861143 Vib (V=0) 3 0.212423D+01 0.327202 0.753410 Vib (V=0) 4 0.169173D+01 0.228330 0.525749 Vib (V=0) 5 0.161622D+01 0.208500 0.480090 Vib (V=0) 6 0.158086D+01 0.198895 0.457972 Vib (V=0) 7 0.152410D+01 0.183013 0.421403 Vib (V=0) 8 0.140378D+01 0.147300 0.339171 Vib (V=0) 9 0.136847D+01 0.136236 0.313695 Vib (V=0) 10 0.132760D+01 0.123066 0.283370 Vib (V=0) 11 0.124188D+01 0.094078 0.216623 Vib (V=0) 12 0.117514D+01 0.070090 0.161387 Vib (V=0) 13 0.110672D+01 0.044038 0.101401 Vib (V=0) 14 0.107056D+01 0.029611 0.068183 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.538303D+06 5.731026 13.196176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000892 0.000002222 0.000001737 2 1 -0.000001410 -0.000001940 0.000004035 3 1 -0.000001353 0.000001544 0.000001267 4 1 -0.000000473 0.000003230 0.000003586 5 6 0.000002473 0.000001962 -0.000000187 6 1 0.000001968 0.000000820 0.000002188 7 6 -0.000002616 -0.000005380 -0.000000720 8 1 0.000002679 0.000000908 -0.000000040 9 6 -0.000001245 -0.000000755 -0.000000916 10 1 -0.000003324 -0.000000214 -0.000001594 11 1 -0.000000539 -0.000000923 -0.000002738 12 6 -0.000001658 0.000000175 -0.000002314 13 1 -0.000000400 -0.000000432 -0.000000427 14 1 -0.000002354 -0.000000095 -0.000001357 15 1 -0.000002593 0.000003946 -0.000000299 16 8 -0.000000020 0.000001650 0.000000674 17 8 0.000004842 -0.000000235 0.000005093 18 1 0.000002179 -0.000002434 -0.000004205 19 8 0.000010413 -0.000001684 0.000001449 20 8 -0.000005677 -0.000002364 -0.000005233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010413 RMS 0.000002729 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007646 RMS 0.000001843 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09725 0.00169 0.00195 0.00294 0.00383 Eigenvalues --- 0.00639 0.00808 0.01482 0.02936 0.03355 Eigenvalues --- 0.03446 0.03902 0.03911 0.04359 0.04498 Eigenvalues --- 0.04527 0.04595 0.05254 0.06469 0.07151 Eigenvalues --- 0.07302 0.10359 0.11259 0.12198 0.12368 Eigenvalues --- 0.12393 0.13135 0.15001 0.15480 0.16023 Eigenvalues --- 0.16567 0.18176 0.19060 0.21920 0.22432 Eigenvalues --- 0.25516 0.27762 0.28710 0.29222 0.30479 Eigenvalues --- 0.31701 0.32346 0.32840 0.34016 0.34183 Eigenvalues --- 0.34310 0.34375 0.34550 0.35059 0.35078 Eigenvalues --- 0.35376 0.36014 0.48971 0.52532 Eigenvectors required to have negative eigenvalues: R11 R8 R18 A13 A19 1 -0.76249 0.55658 0.17067 -0.10117 0.07871 A33 D27 D25 D26 R10 1 0.07241 -0.07112 -0.06710 -0.06195 -0.05767 Angle between quadratic step and forces= 71.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015565 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05682 0.00000 0.00000 -0.00001 -0.00001 2.05682 R2 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R3 2.05745 0.00000 0.00000 0.00000 0.00000 2.05745 R4 2.85352 0.00000 0.00000 0.00000 0.00000 2.85352 R5 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 R6 2.92023 0.00000 0.00000 0.00000 0.00000 2.92023 R7 2.67769 0.00000 0.00000 -0.00001 -0.00001 2.67768 R8 2.48248 0.00000 0.00000 0.00001 0.00001 2.48249 R9 2.84963 0.00000 0.00000 0.00001 0.00001 2.84964 R10 2.60672 0.00000 0.00000 -0.00001 -0.00001 2.60671 R11 2.41110 0.00000 0.00000 -0.00001 -0.00001 2.41109 R12 2.07101 0.00000 0.00000 0.00000 0.00000 2.07101 R13 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R14 2.88172 0.00000 0.00000 0.00000 0.00000 2.88173 R15 2.05884 0.00000 0.00000 0.00000 0.00000 2.05884 R16 2.05783 0.00000 0.00000 0.00000 0.00000 2.05783 R17 2.05578 0.00000 0.00000 0.00000 0.00000 2.05578 R18 2.63639 0.00000 0.00000 -0.00001 -0.00001 2.63638 R19 1.82015 0.00000 0.00000 0.00000 0.00000 1.82016 R20 2.68962 0.00001 0.00000 0.00002 0.00002 2.68964 A1 1.89926 0.00000 0.00000 0.00000 0.00000 1.89926 A2 1.89547 0.00000 0.00000 -0.00001 -0.00001 1.89546 A3 1.94756 0.00000 0.00000 0.00002 0.00002 1.94759 A4 1.89064 0.00000 0.00000 0.00000 0.00000 1.89064 A5 1.91096 0.00000 0.00000 0.00000 0.00000 1.91096 A6 1.91893 0.00000 0.00000 -0.00001 -0.00001 1.91893 A7 1.93542 0.00000 0.00000 -0.00002 -0.00002 1.93541 A8 2.04291 0.00000 0.00000 0.00002 0.00002 2.04293 A9 1.91024 0.00000 0.00000 0.00001 0.00001 1.91025 A10 1.85657 0.00000 0.00000 -0.00001 -0.00001 1.85656 A11 1.91187 0.00000 0.00000 0.00000 0.00000 1.91187 A12 1.79977 0.00000 0.00000 0.00000 0.00000 1.79977 A13 1.53137 0.00000 0.00000 -0.00001 -0.00001 1.53136 A14 2.10206 0.00000 0.00000 0.00001 0.00001 2.10206 A15 1.85305 0.00000 0.00000 0.00000 0.00000 1.85306 A16 1.92924 0.00000 0.00000 -0.00004 -0.00004 1.92920 A17 1.95406 0.00000 0.00000 0.00003 0.00003 1.95409 A18 2.03351 0.00000 0.00000 0.00001 0.00001 2.03352 A19 2.32171 0.00000 0.00000 0.00000 0.00000 2.32171 A20 1.87861 0.00000 0.00000 0.00000 0.00000 1.87861 A21 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A22 1.99562 0.00000 0.00000 0.00000 0.00000 1.99563 A23 1.85693 0.00000 0.00000 0.00000 0.00000 1.85693 A24 1.92748 0.00000 0.00000 0.00001 0.00001 1.92749 A25 1.91398 0.00000 0.00000 -0.00001 -0.00001 1.91397 A26 1.93408 0.00000 0.00000 0.00000 0.00000 1.93408 A27 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A28 1.96146 0.00000 0.00000 0.00001 0.00001 1.96147 A29 1.89012 0.00000 0.00000 0.00000 0.00000 1.89012 A30 1.87014 0.00000 0.00000 0.00000 0.00000 1.87014 A31 1.89076 0.00000 0.00000 -0.00001 -0.00001 1.89075 A32 1.81774 0.00000 0.00000 -0.00001 -0.00001 1.81773 A33 1.63195 0.00000 0.00000 0.00000 0.00000 1.63195 A34 1.94548 0.00000 0.00000 0.00001 0.00001 1.94549 A35 1.75294 0.00000 0.00000 0.00002 0.00002 1.75296 D1 3.12612 0.00000 0.00000 -0.00001 -0.00001 3.12611 D2 -1.02330 0.00000 0.00000 -0.00003 -0.00003 -1.02333 D3 1.01492 0.00000 0.00000 -0.00001 -0.00001 1.01491 D4 -1.05335 0.00000 0.00000 0.00000 0.00000 -1.05335 D5 1.08042 0.00000 0.00000 -0.00002 -0.00002 1.08040 D6 3.11864 0.00000 0.00000 0.00000 0.00000 3.11863 D7 1.02183 0.00000 0.00000 -0.00001 -0.00001 1.02181 D8 -3.12760 0.00000 0.00000 -0.00003 -0.00003 -3.12762 D9 -1.08937 0.00000 0.00000 -0.00001 -0.00001 -1.08939 D10 2.62524 0.00000 0.00000 0.00005 0.00005 2.62529 D11 0.66028 0.00000 0.00000 0.00010 0.00010 0.66038 D12 -1.69927 0.00000 0.00000 0.00007 0.00007 -1.69920 D13 -1.48386 0.00000 0.00000 0.00003 0.00003 -1.48383 D14 2.83436 0.00000 0.00000 0.00008 0.00008 2.83444 D15 0.47481 0.00000 0.00000 0.00006 0.00006 0.47487 D16 0.52751 0.00000 0.00000 0.00003 0.00003 0.52754 D17 -1.43745 0.00000 0.00000 0.00008 0.00008 -1.43738 D18 2.48618 0.00000 0.00000 0.00005 0.00005 2.48623 D19 -2.96430 0.00000 0.00000 -0.00006 -0.00006 -2.96435 D20 1.19346 0.00000 0.00000 -0.00004 -0.00004 1.19342 D21 -0.77783 0.00000 0.00000 -0.00003 -0.00003 -0.77785 D22 -0.16337 0.00000 0.00000 -0.00003 -0.00003 -0.16340 D23 1.96208 0.00000 0.00000 -0.00004 -0.00004 1.96205 D24 -2.02280 0.00000 0.00000 -0.00003 -0.00003 -2.02283 D25 -1.08784 0.00000 0.00000 0.00012 0.00012 -1.08772 D26 -3.08657 0.00000 0.00000 0.00012 0.00012 -3.08645 D27 1.06048 0.00000 0.00000 0.00014 0.00014 1.06062 D28 -2.83080 0.00000 0.00000 0.00016 0.00016 -2.83065 D29 1.45365 0.00000 0.00000 0.00016 0.00016 1.45381 D30 -0.68248 0.00000 0.00000 0.00017 0.00017 -0.68231 D31 1.19599 0.00000 0.00000 0.00015 0.00015 1.19614 D32 -0.80274 0.00000 0.00000 0.00015 0.00015 -0.80259 D33 -2.93887 0.00000 0.00000 0.00016 0.00016 -2.93871 D34 -3.11951 0.00000 0.00000 0.00014 0.00014 -3.11937 D35 -1.47597 0.00000 0.00000 0.00014 0.00014 -1.47583 D36 0.76847 0.00000 0.00000 0.00012 0.00012 0.76859 D37 -0.28360 0.00000 0.00000 0.00001 0.00001 -0.28359 D38 1.00747 0.00000 0.00000 0.00000 0.00000 1.00747 D39 3.09395 0.00000 0.00000 -0.00001 -0.00001 3.09394 D40 -1.08433 0.00000 0.00000 -0.00001 -0.00001 -1.08434 D41 3.12914 0.00000 0.00000 0.00001 0.00001 3.12915 D42 -1.06757 0.00000 0.00000 0.00001 0.00001 -1.06756 D43 1.03734 0.00000 0.00000 0.00001 0.00001 1.03734 D44 -1.11312 0.00000 0.00000 0.00001 0.00001 -1.11311 D45 0.97336 0.00000 0.00000 0.00000 0.00000 0.97336 D46 3.07826 0.00000 0.00000 0.00000 0.00000 3.07826 D47 0.61101 0.00000 0.00000 0.00001 0.00001 0.61103 D48 1.98641 0.00000 0.00000 -0.00051 -0.00051 1.98589 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-2.273091D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0884 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0888 -DE/DX = 0.0 ! ! R4 R(1,5) 1.51 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0948 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5453 -DE/DX = 0.0 ! ! R7 R(5,16) 1.417 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3137 -DE/DX = 0.0 ! ! R9 R(7,9) 1.508 -DE/DX = 0.0 ! ! R10 R(7,19) 1.3794 -DE/DX = 0.0 ! ! R11 R(8,17) 1.2759 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0959 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5249 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0895 -DE/DX = 0.0 ! ! R16 R(12,14) 1.089 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0879 -DE/DX = 0.0 ! ! R18 R(16,17) 1.3951 -DE/DX = 0.0 ! ! R19 R(18,20) 0.9632 -DE/DX = 0.0 ! ! R20 R(19,20) 1.4233 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.8198 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6023 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.5872 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3259 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4898 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.9469 -DE/DX = 0.0 ! ! A7 A(1,5,6) 110.8915 -DE/DX = 0.0 ! ! A8 A(1,5,7) 117.05 -DE/DX = 0.0 ! ! A9 A(1,5,16) 109.4487 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.3735 -DE/DX = 0.0 ! ! A11 A(6,5,16) 109.5422 -DE/DX = 0.0 ! ! A12 A(7,5,16) 103.1193 -DE/DX = 0.0 ! ! A13 A(5,7,8) 87.7412 -DE/DX = 0.0 ! ! A14 A(5,7,9) 120.439 -DE/DX = 0.0 ! ! A15 A(5,7,19) 106.1721 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5372 -DE/DX = 0.0 ! ! A17 A(8,7,19) 111.9595 -DE/DX = 0.0 ! ! A18 A(9,7,19) 116.5115 -DE/DX = 0.0 ! ! A19 A(7,8,17) 133.0244 -DE/DX = 0.0 ! ! A20 A(7,9,10) 107.6365 -DE/DX = 0.0 ! ! A21 A(7,9,11) 108.0363 -DE/DX = 0.0 ! ! A22 A(7,9,12) 114.3408 -DE/DX = 0.0 ! ! A23 A(10,9,11) 106.3942 -DE/DX = 0.0 ! ! A24 A(10,9,12) 110.4364 -DE/DX = 0.0 ! ! A25 A(11,9,12) 109.6628 -DE/DX = 0.0 ! ! A26 A(9,12,13) 110.8149 -DE/DX = 0.0 ! ! A27 A(9,12,14) 109.7295 -DE/DX = 0.0 ! ! A28 A(9,12,15) 112.3835 -DE/DX = 0.0 ! ! A29 A(13,12,14) 108.296 -DE/DX = 0.0 ! ! A30 A(13,12,15) 107.1511 -DE/DX = 0.0 ! ! A31 A(14,12,15) 108.3326 -DE/DX = 0.0 ! ! A32 A(5,16,17) 104.1488 -DE/DX = 0.0 ! ! A33 A(8,17,16) 93.5037 -DE/DX = 0.0 ! ! A34 A(7,19,20) 111.4677 -DE/DX = 0.0 ! ! A35 A(18,20,19) 100.4359 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 179.1137 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.6307 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 58.1507 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -60.3523 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.9032 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 178.6847 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 58.5464 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.198 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -62.4166 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) 150.4151 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 37.8311 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) -97.3612 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) -85.0191 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) 162.3968 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 27.2045 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 30.224 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) -82.3601 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) 142.4476 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) -169.8417 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 68.3803 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -44.5661 -DE/DX = 0.0 ! ! D22 D(5,7,8,17) -9.3604 -DE/DX = 0.0 ! ! D23 D(9,7,8,17) 112.4189 -DE/DX = 0.0 ! ! D24 D(19,7,8,17) -115.8978 -DE/DX = 0.0 ! ! D25 D(5,7,9,10) -62.3287 -DE/DX = 0.0 ! ! D26 D(5,7,9,11) -176.8475 -DE/DX = 0.0 ! ! D27 D(5,7,9,12) 60.7611 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) -162.1931 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) 83.2881 -DE/DX = 0.0 ! ! D30 D(8,7,9,12) -39.1034 -DE/DX = 0.0 ! ! D31 D(19,7,9,10) 68.5252 -DE/DX = 0.0 ! ! D32 D(19,7,9,11) -45.9936 -DE/DX = 0.0 ! ! D33 D(19,7,9,12) -168.385 -DE/DX = 0.0 ! ! D34 D(5,7,19,20) -178.7348 -DE/DX = 0.0 ! ! D35 D(8,7,19,20) -84.5668 -DE/DX = 0.0 ! ! D36 D(9,7,19,20) 44.0304 -DE/DX = 0.0 ! ! D37 D(7,8,17,16) -16.2491 -DE/DX = 0.0 ! ! D38 D(7,9,12,13) 57.7237 -DE/DX = 0.0 ! ! D39 D(7,9,12,14) 177.2701 -DE/DX = 0.0 ! ! D40 D(7,9,12,15) -62.1277 -DE/DX = 0.0 ! ! D41 D(10,9,12,13) 179.2866 -DE/DX = 0.0 ! ! D42 D(10,9,12,14) -61.167 -DE/DX = 0.0 ! ! D43 D(10,9,12,15) 59.4351 -DE/DX = 0.0 ! ! D44 D(11,9,12,13) -63.7772 -DE/DX = 0.0 ! ! D45 D(11,9,12,14) 55.7692 -DE/DX = 0.0 ! ! D46 D(11,9,12,15) 176.3714 -DE/DX = 0.0 ! ! D47 D(5,16,17,8) 35.0085 -DE/DX = 0.0 ! ! 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A. COULSON, 1973. Job cpu time: 3 days 0 hours 28 minutes 39.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Sat Aug 26 01:39:06 2017.