Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_QST3_Trial.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt=(calcfc,qst3) freq hf/3-21g geom=connectivity --------------------------------------------------- 1/5=1,10=4,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=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=4,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.1537 2.79377 0.14534 C -1.14754 1.54777 -0.32969 C -0.60747 0.34466 0.39393 C 0.51284 -0.07853 -0.58699 C 0.35085 0.98176 -1.64166 C 1.27985 1.87452 -1.98542 H -1.55314 3.62518 -0.4295 H -1.54983 1.35974 -1.32718 H -0.6193 1.00824 -2.14194 H 2.26085 1.88836 -1.51393 H 1.10057 2.62277 -2.75304 H -0.76237 3.03036 1.13314 H -1.35525 -0.45217 0.51731 H -0.23037 0.58064 1.39774 H 1.50896 -0.07638 -0.12518 H 0.34622 -1.09489 -0.97247 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52652 -0.08369 -0.59897 C 0.36453 0.97659 -1.65363 C 1.29353 1.86935 -1.9974 C -1.14002 2.7886 0.13337 C -1.13386 1.5426 -0.34167 C -0.59379 0.3395 0.38196 H 0.3599 -1.10005 -0.98444 H -0.60562 1.00307 -2.15392 H -1.53615 1.35458 -1.33916 H -0.21669 0.57547 1.38576 H -1.34157 -0.45734 0.50533 H 1.52264 -0.08154 -0.13716 H 1.11425 2.6176 -2.76501 H 2.27453 1.8832 -1.52591 H -0.74869 3.02519 1.12116 H -1.53946 3.62002 -0.44148 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.18693 -0.61332 2.0594 C -0.55355 0.52105 2.02141 C -1.90589 0.44951 2.0727 C -2.00729 0.39031 -0.12416 C -0.65275 0.43267 -0.12355 C 0.06121 -0.71921 -0.12372 H 1.25467 -0.55684 2.01891 H -0.07046 1.47318 1.95093 H -0.14698 1.37559 -0.12292 H -0.44456 -1.66213 -0.12435 H 1.13068 -0.68576 -0.12324 H -0.29616 -1.56546 2.12989 H -2.49054 1.34516 2.04271 H -2.38898 -0.50262 2.14318 H -2.51306 -0.55261 -0.12479 H -2.57099 1.29978 -0.12403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 1.3335 1.5042 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.1893 3.3626 1.548 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.07 1.0869 1.0997 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.07 1.0885 1.098 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.3552 1.5042 1.3335 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.07 1.0919 1.0919 calculate D2E/DX2 analyti! ! R7 R(3,4) 2.2 1.548 3.3626 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.07 1.0997 1.0869 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.07 1.098 1.0885 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.3552 1.5042 1.3335 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.07 1.098 1.0885 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.07 1.0997 1.0869 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.3552 1.3335 1.5042 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.07 1.0919 1.0919 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.07 1.0885 1.098 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.07 1.0869 1.0997 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 88.9202 61.0197 100.0 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 120.0 121.8748 112.9149 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 120.0 121.6482 113.0304 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 91.2676 98.0452 111.4145 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 89.8123 111.9793 112.9241 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 120.0 116.4763 106.6612 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 120.0 125.2829 125.2829 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 120.0 118.989 115.7235 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 120.0 115.7235 118.989 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 90.5513 100.0 61.0197 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 120.0 112.9149 121.8748 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 120.0 113.0304 121.6482 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 88.2438 111.4145 98.0452 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 91.2047 112.9241 111.9793 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 120.0 106.6612 116.4763 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 87.2854 100.0 61.0197 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 92.6413 112.9241 111.9793 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 90.0732 111.4145 98.0452 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 120.0 113.0304 121.6482 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 120.0 112.9149 121.8748 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 120.0 106.6612 116.4763 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 120.0 125.2829 125.2829 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 120.0 115.7235 118.989 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 120.0 118.989 115.7235 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 89.3707 61.0197 100.0 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 94.0339 111.9793 112.9241 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 86.5967 98.0452 111.4145 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 120.0 121.6482 113.0304 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 120.0 121.8748 112.9149 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 120.0 116.4763 106.6612 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 89.1597 98.5536 118.5499 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -90.8405 -80.6357 -60.663 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) -179.9999 179.578 -122.9574 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) -0.0001 0.3886 57.8297 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) 0.0001 -0.7232 -1.7636 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) 179.9999 -179.9125 179.0235 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) 1.2199 0.0 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) -118.813 -115.0417 -120.3904 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) 121.3236 122.0978 119.5935 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -118.7665 -122.0978 -119.5935 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 121.2006 122.8606 120.0161 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 1.3372 0.0 0.0 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 121.23 115.0417 120.3904 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) 1.1971 0.0 0.0 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) -118.6663 -122.8606 -120.0161 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -91.7097 -118.5499 -98.5536 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) 179.9999 122.9574 -179.578 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) -0.0001 1.7636 0.7232 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 88.2904 60.663 80.6357 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) 0.0001 -57.8297 -0.3886 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -179.9999 -179.0235 179.9125 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) 1.2915 0.0 0.0 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 121.2192 120.3904 115.0417 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -118.7417 -119.5935 -122.0978 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 121.289 119.5935 122.0978 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -118.7833 -120.0161 -122.8606 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 1.2559 0.0 0.0 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -118.7307 -120.3904 -115.0417 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 1.197 0.0 0.0 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 121.2361 120.0161 122.8606 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 91.4839 118.5499 98.5536 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -88.5159 -60.663 -80.6357 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -0.0001 -1.7636 -0.7232 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) -179.9999 179.0235 -179.9125 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) 179.9999 -122.9574 179.578 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 0.0001 57.8297 0.3886 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -94.295 -98.5536 -118.5499 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) 0.0001 0.7232 1.7636 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) -179.9999 -179.578 122.9574 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 85.7048 80.6357 60.663 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) 179.9999 179.9125 -179.0235 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -0.0001 -0.3886 -57.8297 calculate D2E/DX2 analyti! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. 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 0.186931 -0.613324 2.059401 2 6 0 -0.553553 0.521052 2.021413 3 6 0 -1.905891 0.449512 2.072700 4 6 0 -2.007288 0.390309 -0.124165 5 6 0 -0.652750 0.432672 -0.123550 6 6 0 0.061207 -0.719210 -0.123724 7 1 0 1.254671 -0.556840 2.018909 8 1 0 -0.070462 1.473183 1.950929 9 1 0 -0.146979 1.375591 -0.122924 10 1 0 -0.444565 -1.662128 -0.124348 11 1 0 1.130684 -0.685762 -0.123237 12 1 0 -0.296160 -1.565456 2.129886 13 1 0 -2.490541 1.345160 2.042708 14 1 0 -2.388982 -0.502620 2.143184 15 1 0 -2.513059 -0.552610 -0.124790 16 1 0 -2.570994 1.299779 -0.124026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.347275 1.355200 0.000000 4 C 3.254202 2.594985 2.200000 0.000000 5 C 2.562117 2.149074 2.528667 1.355200 0.000000 6 C 2.189304 2.552996 3.171697 2.347275 1.355200 7 H 1.070000 2.105120 3.317347 4.016246 3.034390 8 H 2.105120 1.070000 2.105120 3.038080 2.392736 9 H 2.971501 2.343869 2.961782 2.105120 1.070000 10 H 2.503505 3.063078 3.379574 2.579651 2.105120 11 H 2.379038 2.982042 3.915580 3.317347 2.105120 12 H 1.070000 2.105120 2.579651 3.440017 3.032762 13 H 3.317347 2.105120 1.070000 2.416736 2.983752 14 H 2.579651 2.105120 1.070000 2.466553 3.004556 15 H 3.473373 3.098161 2.490354 1.070000 2.105120 16 H 4.004181 3.046210 2.447635 1.070000 2.105120 6 7 8 9 10 6 C 0.000000 7 H 2.457966 0.000000 8 H 3.021277 2.425200 0.000000 9 H 2.105120 3.207236 2.077558 0.000000 10 H 1.070000 2.950020 3.778480 3.052261 0.000000 11 H 1.070000 2.149600 3.225827 2.425200 1.853294 12 H 2.433639 1.853294 3.052261 3.707717 2.261181 13 H 3.932743 4.200570 2.425200 3.191107 4.233903 14 H 3.345027 3.646175 3.052261 3.699932 3.204204 15 H 2.579651 4.334888 3.791930 3.052261 2.347275 16 H 3.317347 4.761819 3.253947 2.425200 3.646175 11 12 13 14 15 11 H 0.000000 12 H 2.808257 0.000000 13 H 4.682865 3.646175 0.000000 14 H 4.190257 2.347275 1.853294 0.000000 15 H 3.646175 3.320250 2.880986 2.271916 0.000000 16 H 4.200570 4.297040 2.168702 2.902070 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.582161 0.351059 -0.202970 2 6 0 -0.556726 0.937945 0.460819 3 6 0 0.455700 1.515562 -0.230499 4 6 0 1.591555 -0.367920 -0.182261 5 6 0 0.541021 -0.909505 0.480787 6 6 0 -0.451351 -1.523586 -0.208175 7 1 0 -2.381524 -0.104998 0.342861 8 1 0 -0.546456 0.945265 1.530744 9 1 0 0.495098 -0.852263 1.548267 10 1 0 -0.405429 -1.580827 -1.275656 11 1 0 -1.280803 -1.951194 0.315334 12 1 0 -1.592432 0.343740 -1.272895 13 1 0 1.265333 1.978939 0.293596 14 1 0 0.445429 1.508243 -1.300424 15 1 0 1.637477 -0.425161 -1.249741 16 1 0 2.375083 0.116929 0.361710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6790966 4.3099184 2.7025102 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.6492856335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724997. 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(RHF) = -231.519858281 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.9984 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701451. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.30D-02 1.08D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.15D-03 2.61D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.10D-05 1.57D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 3.25D-07 8.70D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.98D-09 7.40D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-11 4.54D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 299 with 51 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: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16228 -11.16045 -11.15852 -11.15744 -11.15286 Alpha occ. eigenvalues -- -11.14901 -1.13130 -1.04208 -0.95486 -0.87099 Alpha occ. eigenvalues -- -0.79515 -0.71939 -0.68859 -0.63051 -0.62179 Alpha occ. eigenvalues -- -0.57523 -0.54980 -0.53992 -0.51889 -0.50158 Alpha occ. eigenvalues -- -0.48555 -0.27786 -0.26935 Alpha virt. eigenvalues -- 0.13626 0.15553 0.24179 0.26376 0.29912 Alpha virt. eigenvalues -- 0.34816 0.35139 0.35192 0.35446 0.37863 Alpha virt. eigenvalues -- 0.40274 0.44265 0.46038 0.48986 0.55448 Alpha virt. eigenvalues -- 0.58860 0.64292 0.83601 0.87304 0.94232 Alpha virt. eigenvalues -- 0.95544 0.98671 1.01468 1.02407 1.03751 Alpha virt. eigenvalues -- 1.07040 1.07226 1.13505 1.18924 1.22084 Alpha virt. eigenvalues -- 1.30561 1.31934 1.33192 1.34616 1.34794 Alpha virt. eigenvalues -- 1.36934 1.38478 1.41185 1.42168 1.45738 Alpha virt. eigenvalues -- 1.50858 1.53373 1.57047 1.70168 1.79763 Alpha virt. eigenvalues -- 1.84703 1.93041 2.06681 2.30216 2.88903 Alpha virt. eigenvalues -- 3.26496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.394572 0.439225 -0.120926 -0.017270 -0.059121 0.009526 2 C 0.439225 5.710825 0.446836 -0.059798 -0.344962 -0.065307 3 C -0.120926 0.446836 5.401551 0.007015 -0.063754 -0.023913 4 C -0.017270 -0.059798 0.007015 5.391179 0.444649 -0.118709 5 C -0.059121 -0.344962 -0.063754 0.444649 5.697503 0.441594 6 C 0.009526 -0.065307 -0.023913 -0.118709 0.441594 5.410987 7 H 0.401436 -0.055543 0.003648 0.000007 0.001224 -0.010719 8 H -0.036170 0.416600 -0.035820 0.000727 -0.008573 0.000752 9 H 0.000251 -0.009120 0.000160 -0.035467 0.416315 -0.035702 10 H -0.009233 0.001525 0.000723 0.001679 -0.060991 0.409458 11 H -0.011860 0.000453 0.000074 0.003627 -0.055495 0.402212 12 H 0.408610 -0.059800 0.002052 0.000517 0.000786 -0.010919 13 H 0.003641 -0.055219 0.401721 -0.010779 0.000577 0.000059 14 H 0.001797 -0.060446 0.408911 -0.009791 0.000845 0.000808 15 H 0.000445 0.001333 -0.009255 0.409056 -0.060618 0.001890 16 H 0.000008 0.001050 -0.010277 0.401594 -0.055761 0.003644 7 8 9 10 11 12 1 C 0.401436 -0.036170 0.000251 -0.009233 -0.011860 0.408610 2 C -0.055543 0.416600 -0.009120 0.001525 0.000453 -0.059800 3 C 0.003648 -0.035820 0.000160 0.000723 0.000074 0.002052 4 C 0.000007 0.000727 -0.035467 0.001679 0.003627 0.000517 5 C 0.001224 -0.008573 0.416315 -0.060991 -0.055495 0.000786 6 C -0.010719 0.000752 -0.035702 0.409458 0.402212 -0.010919 7 H 0.457111 -0.001272 0.000049 0.000188 -0.001389 -0.016744 8 H -0.001272 0.428416 -0.001206 -0.000002 0.000044 0.001790 9 H 0.000049 -0.001206 0.426014 0.001789 -0.001165 0.000013 10 H 0.000188 -0.000002 0.001789 0.453630 -0.016809 -0.000791 11 H -0.001389 0.000044 -0.001165 -0.016809 0.457255 0.000081 12 H -0.016744 0.001790 0.000013 -0.000791 0.000081 0.449670 13 H -0.000067 -0.001268 0.000056 -0.000005 -0.000002 0.000028 14 H 0.000032 0.001801 0.000013 -0.000019 -0.000006 0.001573 15 H -0.000003 -0.000001 0.001786 0.001647 0.000030 -0.000020 16 H -0.000001 0.000035 -0.001200 0.000035 -0.000068 -0.000004 13 14 15 16 1 C 0.003641 0.001797 0.000445 0.000008 2 C -0.055219 -0.060446 0.001333 0.001050 3 C 0.401721 0.408911 -0.009255 -0.010277 4 C -0.010779 -0.009791 0.409056 0.401594 5 C 0.000577 0.000845 -0.060618 -0.055761 6 C 0.000059 0.000808 0.001890 0.003644 7 H -0.000067 0.000032 -0.000003 -0.000001 8 H -0.001268 0.001801 -0.000001 0.000035 9 H 0.000056 0.000013 0.001786 -0.001200 10 H -0.000005 -0.000019 0.001647 0.000035 11 H -0.000002 -0.000006 0.000030 -0.000068 12 H 0.000028 0.001573 -0.000020 -0.000004 13 H 0.457123 -0.016872 0.000118 -0.001260 14 H -0.016872 0.453046 -0.000731 0.000159 15 H 0.000118 -0.000731 0.451396 -0.016898 16 H -0.001260 0.000159 -0.016898 0.457303 Mulliken charges: 1 1 C -0.404931 2 C -0.307653 3 C -0.408746 4 C -0.408237 5 C -0.294215 6 C -0.415663 7 H 0.222043 8 H 0.234147 9 H 0.237413 10 H 0.217174 11 H 0.223018 12 H 0.223158 13 H 0.222148 14 H 0.218881 15 H 0.219826 16 H 0.221639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040270 2 C -0.073506 3 C 0.032283 4 C 0.033228 5 C -0.056803 6 C 0.024529 APT charges: 1 1 C -0.859407 2 C -0.422592 3 C -0.859425 4 C -0.871627 5 C -0.390579 6 C -0.868860 7 H 0.477606 8 H 0.447430 9 H 0.442286 10 H 0.378115 11 H 0.462367 12 H 0.371738 13 H 0.469743 14 H 0.370136 15 H 0.380016 16 H 0.473055 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010063 2 C 0.024838 3 C -0.019546 4 C -0.018557 5 C 0.051707 6 C -0.028378 Electronic spatial extent (au): = 539.6162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0053 Y= -0.0077 Z= 0.0324 Tot= 0.0337 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9532 YY= -45.3405 ZZ= -34.9390 XY= 5.0163 XZ= -0.1624 YZ= 0.2878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7911 YY= -5.5963 ZZ= 4.8052 XY= 5.0163 XZ= -0.1624 YZ= 0.2878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1955 YYY= 0.1258 ZZZ= -0.8105 XYY= 0.1931 XXY= -0.0160 XXZ= 1.4986 XZZ= 0.0173 YZZ= -0.0506 YYZ= -0.0862 XYZ= 1.4746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.4942 YYYY= -355.4474 ZZZZ= -91.1699 XXXY= 21.6384 XXXZ= -0.7811 YYYX= 19.6685 YYYZ= 1.3369 ZZZX= -0.3641 ZZZY= 0.6875 XXYY= -112.0845 XXZZ= -68.0589 YYZZ= -68.4613 XXYZ= 0.4663 YYXZ= -0.2688 ZZXY= 2.0007 N-N= 2.376492856335D+02 E-N=-1.013992755427D+03 KE= 2.318812194926D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.016 9.450 66.189 -0.476 0.521 48.009 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011655939 0.002522003 -0.019023065 2 6 -0.003193396 -0.003625922 0.128464460 3 6 -0.005795281 0.014764480 -0.014490765 4 6 -0.001728456 0.013787795 0.016617459 5 6 -0.010045956 -0.015080697 -0.128210898 6 6 0.017631988 0.004162907 0.014770715 7 1 0.000977104 -0.005335927 0.010411471 8 1 0.000537639 0.000724923 0.000819133 9 1 -0.000021434 0.000412245 -0.000920241 10 1 0.003048314 -0.002476749 -0.009768004 11 1 0.000253570 -0.005987802 -0.013069815 12 1 0.003812811 -0.001645857 0.012237998 13 1 -0.004590925 -0.002437382 0.011752446 14 1 -0.003386800 0.001794709 0.010898923 15 1 -0.003873261 0.001305126 -0.010221671 16 1 -0.005281856 -0.002883853 -0.010268147 ------------------------------------------------------------------- Cartesian Forces: Max 0.128464460 RMS 0.027560727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070556340 RMS 0.017080891 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06156 0.00183 0.00787 0.00986 0.01875 Eigenvalues --- 0.02820 0.02843 0.02868 0.03402 0.03923 Eigenvalues --- 0.04005 0.04575 0.05332 0.06042 0.06073 Eigenvalues --- 0.06110 0.06294 0.07083 0.07237 0.07510 Eigenvalues --- 0.07606 0.08112 0.13080 0.13422 0.14604 Eigenvalues --- 0.16248 0.22643 0.30847 0.39957 0.40328 Eigenvalues --- 0.40565 0.40611 0.40709 0.40733 0.41019 Eigenvalues --- 0.41039 0.41149 0.41398 0.42754 0.51796 Eigenvalues --- 0.54564 0.681541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D42 D4 1 0.57656 -0.57458 -0.17289 -0.17234 0.17183 D3 D17 D20 D36 D35 1 0.17125 0.17082 0.17024 -0.16991 -0.16936 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05383 0.05383 0.00053 -0.06156 2 R2 -0.57458 -0.57458 -0.00134 0.00183 3 R3 0.00419 0.00419 -0.00012 0.00787 4 R4 0.00310 0.00310 -0.01345 0.00986 5 R5 -0.05641 -0.05641 -0.00002 0.01875 6 R6 0.00008 0.00008 0.00021 0.02820 7 R7 0.57656 0.57656 -0.00005 0.02843 8 R8 -0.00401 -0.00401 0.00026 0.02868 9 R9 -0.00293 -0.00293 -0.00009 0.03402 10 R10 -0.05198 -0.05198 -0.00002 0.03923 11 R11 -0.00293 -0.00293 -0.00046 0.04005 12 R12 -0.00401 -0.00401 -0.00025 0.04575 13 R13 0.05548 0.05548 -0.00134 0.05332 14 R14 0.00008 0.00008 -0.00024 0.06042 15 R15 0.00310 0.00310 0.00000 0.06073 16 R16 0.00419 0.00419 -0.00244 0.06110 17 A1 0.11130 0.11130 -0.00047 0.06294 18 A2 -0.00421 -0.00421 0.00853 0.07083 19 A3 0.00966 0.00966 0.00129 0.07237 20 A4 0.03711 0.03711 0.00273 0.07510 21 A5 0.00311 0.00311 0.00030 0.07606 22 A6 -0.00545 -0.00545 0.00147 0.08112 23 A7 -0.00265 -0.00265 -0.00056 0.13080 24 A8 -0.00830 -0.00830 -0.00209 0.13422 25 A9 0.01095 0.01095 -0.00001 0.14604 26 A10 -0.11615 -0.11615 -0.00270 0.16248 27 A11 0.00242 0.00242 -0.02925 0.22643 28 A12 -0.00768 -0.00768 0.07076 0.30847 29 A13 -0.03382 -0.03382 0.00066 0.39957 30 A14 -0.00071 -0.00071 0.00023 0.40328 31 A15 0.00526 0.00526 -0.00026 0.40565 32 A16 -0.11001 -0.11001 -0.00031 0.40611 33 A17 -0.00331 -0.00331 0.00037 0.40709 34 A18 -0.03577 -0.03577 -0.00014 0.40733 35 A19 -0.00643 -0.00643 0.00014 0.41019 36 A20 0.00024 0.00024 -0.00599 0.41039 37 A21 0.00619 0.00619 -0.00187 0.41149 38 A22 0.00303 0.00303 -0.01196 0.41398 39 A23 0.00811 0.00811 -0.00210 0.42754 40 A24 -0.01114 -0.01114 0.00174 0.51796 41 A25 0.11350 0.11350 0.00093 0.54564 42 A26 0.00373 0.00373 0.00877 0.68154 43 A27 0.03454 0.03454 0.000001000.00000 44 A28 0.00410 0.00410 0.000001000.00000 45 A29 0.00194 0.00194 0.000001000.00000 46 A30 -0.00604 -0.00604 0.000001000.00000 47 D1 0.06412 0.06412 0.000001000.00000 48 D2 0.06470 0.06470 0.000001000.00000 49 D3 0.17125 0.17125 0.000001000.00000 50 D4 0.17183 0.17183 0.000001000.00000 51 D5 -0.00350 -0.00350 0.000001000.00000 52 D6 -0.00292 -0.00292 0.000001000.00000 53 D7 0.00320 0.00320 0.000001000.00000 54 D8 -0.00954 -0.00954 0.000001000.00000 55 D9 -0.00500 -0.00500 0.000001000.00000 56 D10 0.00611 0.00611 0.000001000.00000 57 D11 -0.00663 -0.00663 0.000001000.00000 58 D12 -0.00210 -0.00210 0.000001000.00000 59 D13 0.01116 0.01116 0.000001000.00000 60 D14 -0.00159 -0.00159 0.000001000.00000 61 D15 0.00295 0.00295 0.000001000.00000 62 D16 0.06469 0.06469 0.000001000.00000 63 D17 0.17082 0.17082 0.000001000.00000 64 D18 -0.00346 -0.00346 0.000001000.00000 65 D19 0.06411 0.06411 0.000001000.00000 66 D20 0.17024 0.17024 0.000001000.00000 67 D21 -0.00404 -0.00404 0.000001000.00000 68 D22 -0.00159 -0.00159 0.000001000.00000 69 D23 -0.01079 -0.01079 0.000001000.00000 70 D24 -0.00662 -0.00662 0.000001000.00000 71 D25 0.00452 0.00452 0.000001000.00000 72 D26 -0.00468 -0.00468 0.000001000.00000 73 D27 -0.00051 -0.00051 0.000001000.00000 74 D28 0.00958 0.00958 0.000001000.00000 75 D29 0.00038 0.00038 0.000001000.00000 76 D30 0.00455 0.00455 0.000001000.00000 77 D31 -0.06431 -0.06431 0.000001000.00000 78 D32 -0.06485 -0.06485 0.000001000.00000 79 D33 0.00271 0.00271 0.000001000.00000 80 D34 0.00216 0.00216 0.000001000.00000 81 D35 -0.16936 -0.16936 0.000001000.00000 82 D36 -0.16991 -0.16991 0.000001000.00000 83 D37 -0.06726 -0.06726 0.000001000.00000 84 D38 0.00280 0.00280 0.000001000.00000 85 D39 -0.17289 -0.17289 0.000001000.00000 86 D40 -0.06672 -0.06672 0.000001000.00000 87 D41 0.00335 0.00335 0.000001000.00000 88 D42 -0.17234 -0.17234 0.000001000.00000 RFO step: Lambda0=4.634575803D-06 Lambda=-2.52163571D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05101738 RMS(Int)= 0.00237015 Iteration 2 RMS(Cart)= 0.00218114 RMS(Int)= 0.00132917 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00132916 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.01324 0.00000 0.01792 0.01778 2.57874 R2 4.13718 0.07056 0.00000 0.01921 0.01920 4.15638 R3 2.02201 0.00030 0.00000 0.00120 0.00120 2.02321 R4 2.02201 0.00055 0.00000 0.00182 0.00182 2.02382 R5 2.56096 0.01148 0.00000 0.01476 0.01448 2.57544 R6 2.02201 0.00083 0.00000 0.00458 0.00458 2.02658 R7 4.15740 0.07044 0.00000 0.00813 0.00814 4.16554 R8 2.02201 0.00014 0.00000 0.00156 0.00156 2.02357 R9 2.02201 0.00065 0.00000 0.00204 0.00204 2.02405 R10 2.56096 0.00972 0.00000 0.01768 0.01795 2.57891 R11 2.02201 0.00069 0.00000 0.00172 0.00172 2.02372 R12 2.02201 0.00033 0.00000 0.00140 0.00140 2.02341 R13 2.56096 0.01226 0.00000 0.01639 0.01652 2.57748 R14 2.02201 0.00035 0.00000 0.00465 0.00465 2.02666 R15 2.02201 0.00075 0.00000 0.00181 0.00181 2.02381 R16 2.02201 0.00006 0.00000 0.00158 0.00158 2.02358 A1 1.55195 0.02239 0.00000 0.06350 0.06370 1.61565 A2 2.09440 0.00247 0.00000 0.01546 0.01169 2.10608 A3 2.09440 0.00082 0.00000 -0.00421 -0.00660 2.08779 A4 1.59292 0.01050 0.00000 0.03863 0.03767 1.63060 A5 1.56752 -0.01437 0.00000 0.01683 0.01681 1.58433 A6 2.09440 -0.00329 0.00000 -0.01125 -0.01318 2.08121 A7 2.09440 0.02298 0.00000 -0.00200 -0.00341 2.09099 A8 2.09440 -0.01164 0.00000 0.00063 -0.00132 2.09308 A9 2.09440 -0.01134 0.00000 0.00137 -0.00061 2.09379 A10 1.58042 0.01747 0.00000 0.05075 0.05072 1.63113 A11 2.09440 0.00235 0.00000 0.01701 0.01292 2.10731 A12 2.09440 0.00110 0.00000 -0.00335 -0.00525 2.08914 A13 1.54014 0.01549 0.00000 0.05993 0.05887 1.59902 A14 1.59182 -0.01592 0.00000 0.00907 0.00915 1.60098 A15 2.09440 -0.00345 0.00000 -0.01366 -0.01583 2.07857 A16 1.52342 0.02353 0.00000 0.07793 0.07866 1.60208 A17 1.61690 -0.01642 0.00000 -0.00619 -0.00638 1.61052 A18 1.57207 0.01085 0.00000 0.04848 0.04713 1.61921 A19 2.09440 -0.00023 0.00000 -0.00287 -0.00493 2.08947 A20 2.09440 0.00366 0.00000 0.01506 0.01036 2.10475 A21 2.09440 -0.00343 0.00000 -0.01219 -0.01365 2.08075 A22 2.09440 0.02503 0.00000 -0.00650 -0.00874 2.08566 A23 2.09440 -0.01273 0.00000 0.00312 0.00123 2.09562 A24 2.09440 -0.01230 0.00000 0.00338 0.00146 2.09586 A25 1.55981 0.01855 0.00000 0.06057 0.06115 1.62096 A26 1.64120 -0.01756 0.00000 -0.00995 -0.01002 1.63118 A27 1.51140 0.01677 0.00000 0.06950 0.06811 1.57951 A28 2.09440 0.00014 0.00000 -0.00315 -0.00490 2.08950 A29 2.09440 0.00360 0.00000 0.01661 0.01177 2.10617 A30 2.09440 -0.00374 0.00000 -0.01345 -0.01506 2.07933 D1 1.55613 -0.03226 0.00000 -0.09437 -0.09461 1.46152 D2 -1.58546 -0.00910 0.00000 0.01664 0.01621 -1.56926 D3 -3.14159 -0.00724 0.00000 -0.01328 -0.01296 3.12864 D4 0.00000 0.01592 0.00000 0.09773 0.09786 0.09786 D5 0.00000 -0.02857 0.00000 -0.15061 -0.15039 -0.15039 D6 3.14159 -0.00541 0.00000 -0.03959 -0.03957 3.10202 D7 0.02129 0.00053 0.00000 0.00583 0.00466 0.02595 D8 -2.07368 -0.00051 0.00000 0.00472 0.00487 -2.06881 D9 2.11750 0.00195 0.00000 0.01466 0.01591 2.13340 D10 -2.07287 -0.00218 0.00000 -0.01021 -0.01205 -2.08492 D11 2.11535 -0.00322 0.00000 -0.01132 -0.01185 2.10350 D12 0.02334 -0.00075 0.00000 -0.00139 -0.00081 0.02253 D13 2.11586 0.00136 0.00000 0.00030 -0.00079 2.11507 D14 0.02089 0.00032 0.00000 -0.00081 -0.00058 0.02031 D15 -2.07112 0.00279 0.00000 0.00912 0.01045 -2.06066 D16 -1.60064 0.03622 0.00000 0.10541 0.10541 -1.49522 D17 3.14159 0.00826 0.00000 0.00703 0.00670 -3.13489 D18 0.00000 0.02795 0.00000 0.14512 0.14489 0.14489 D19 1.54096 0.01306 0.00000 -0.00561 -0.00545 1.53551 D20 0.00000 -0.01490 0.00000 -0.10398 -0.10416 -0.10416 D21 -3.14159 0.00479 0.00000 0.03411 0.03403 -3.10757 D22 0.02254 0.00080 0.00000 -0.00459 -0.00416 0.01839 D23 2.11567 0.00165 0.00000 -0.00527 -0.00566 2.11001 D24 -2.07243 -0.00166 0.00000 -0.01503 -0.01668 -2.08911 D25 2.11689 0.00253 0.00000 0.01053 0.01211 2.12901 D26 -2.07316 0.00337 0.00000 0.00984 0.01061 -2.06255 D27 0.02192 0.00007 0.00000 0.00008 -0.00041 0.02151 D28 -2.07224 -0.00045 0.00000 -0.00296 -0.00192 -2.07416 D29 0.02089 0.00040 0.00000 -0.00364 -0.00342 0.01747 D30 2.11597 -0.00291 0.00000 -0.01340 -0.01444 2.10153 D31 1.59670 -0.03305 0.00000 -0.11283 -0.11273 1.48397 D32 -1.54489 -0.01000 0.00000 0.00540 0.00513 -1.53977 D33 0.00000 -0.02765 0.00000 -0.15069 -0.15048 -0.15048 D34 -3.14159 -0.00460 0.00000 -0.03246 -0.03263 3.10897 D35 3.14159 -0.00712 0.00000 -0.01260 -0.01201 3.12958 D36 0.00000 0.01593 0.00000 0.10563 0.10585 0.10585 D37 -1.64576 0.03720 0.00000 0.12623 0.12597 -1.51979 D38 0.00000 0.02764 0.00000 0.14965 0.14939 0.14940 D39 -3.14159 0.00725 0.00000 0.01167 0.01107 -3.13052 D40 1.49583 0.01415 0.00000 0.00799 0.00809 1.50392 D41 3.14159 0.00459 0.00000 0.03141 0.03152 -3.11007 D42 0.00000 -0.01580 0.00000 -0.10656 -0.10680 -0.10680 Item Value Threshold Converged? Maximum Force 0.070556 0.000450 NO RMS Force 0.017081 0.000300 NO Maximum Displacement 0.246737 0.001800 NO RMS Displacement 0.050917 0.001200 NO Predicted change in Energy=-4.055484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185630 -0.616112 2.061284 2 6 0 -0.556057 0.528427 2.107006 3 6 0 -1.916711 0.455402 2.080751 4 6 0 -2.004053 0.393666 -0.120962 5 6 0 -0.643605 0.438338 -0.218921 6 6 0 0.074284 -0.718205 -0.132984 7 1 0 1.255421 -0.574302 2.069189 8 1 0 -0.069886 1.483186 2.060528 9 1 0 -0.138083 1.383551 -0.253491 10 1 0 -0.435173 -1.660212 -0.128084 11 1 0 1.143093 -0.703813 -0.197237 12 1 0 -0.301474 -1.566230 2.144733 13 1 0 -2.513211 1.344231 2.109740 14 1 0 -2.398576 -0.497963 2.158958 15 1 0 -2.505236 -0.552719 -0.117122 16 1 0 -2.584096 1.292064 -0.175022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364609 0.000000 3 C 2.359737 1.362865 0.000000 4 C 3.252162 2.660581 2.204309 0.000000 5 C 2.645530 2.329316 2.628608 1.364701 0.000000 6 C 2.199462 2.639882 3.200318 2.357093 1.363943 7 H 1.070637 2.121060 3.335093 4.044490 3.141208 8 H 2.114791 1.072421 2.113648 3.112387 2.572304 9 H 3.075976 2.545169 3.077931 2.116431 1.072463 10 H 2.503772 3.130556 3.398489 2.584540 2.110830 11 H 2.454657 3.116899 3.986904 3.333887 2.120676 12 H 1.070961 2.110408 2.588451 3.445771 3.118045 13 H 3.336020 2.120376 1.070826 2.477670 3.120693 14 H 2.588748 2.109751 1.071082 2.479655 3.100144 15 H 3.462691 3.148797 2.488638 1.070908 2.111451 16 H 4.039007 3.147020 2.496781 1.070743 2.120443 6 7 8 9 10 6 C 0.000000 7 H 2.503070 0.000000 8 H 3.111013 2.447401 0.000000 9 H 2.115892 3.342138 2.317167 0.000000 10 H 1.070956 2.977468 3.847649 3.060797 0.000000 11 H 1.070834 2.272901 3.369241 2.449830 1.846727 12 H 2.459337 1.847579 3.059356 3.805179 2.278686 13 H 3.997322 4.229066 2.447768 3.350767 4.284014 14 H 3.378838 3.655897 3.058993 3.803924 3.230532 15 H 2.584871 4.350053 3.849415 3.061234 2.347726 16 H 3.333156 4.823038 3.369787 2.448981 3.651849 11 12 13 14 15 11 H 0.000000 12 H 2.883636 0.000000 13 H 4.783846 3.655651 0.000000 14 H 4.258808 2.353557 1.846413 0.000000 15 H 3.652334 3.316588 2.925303 2.279236 0.000000 16 H 4.227996 4.331451 2.286457 2.947215 1.847375 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.463616 -0.702281 -0.199056 2 6 0 -1.091609 0.428137 0.468720 3 6 0 -0.585470 1.487845 -0.222830 4 6 0 1.471956 0.697325 -0.190341 5 6 0 1.077003 -0.421937 0.483213 6 6 0 0.590434 -1.488597 -0.213802 7 1 0 -1.851791 -1.547265 0.331590 8 1 0 -1.102012 0.443963 1.540974 9 1 0 1.047394 -0.421551 1.555266 10 1 0 0.649282 -1.495594 -1.283117 11 1 0 0.265760 -2.372377 0.296302 12 1 0 -1.486435 -0.701276 -1.269773 13 1 0 -0.283148 2.379863 0.286654 14 1 0 -0.605754 1.481168 -1.293698 15 1 0 1.528236 0.681264 -1.259648 16 1 0 1.846277 1.548848 0.340021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6157999 4.0983254 2.6019414 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.3990120565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.944965 -0.002553 -0.002655 -0.327150 Ang= -38.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724939. 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(RHF) = -231.561017629 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 1.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006895220 0.007637065 -0.018556325 2 6 -0.004805809 -0.011501900 0.082767607 3 6 -0.000846638 0.013140835 -0.015988610 4 6 0.004067625 0.013862862 0.016319581 5 6 -0.011873413 -0.019191050 -0.081078786 6 6 0.013437837 0.009657791 0.015354633 7 1 0.000317985 -0.003859981 0.007338304 8 1 0.000051467 0.000088466 -0.000477133 9 1 -0.000157170 -0.000188257 0.000285681 10 1 0.002771030 -0.002052549 -0.007183293 11 1 -0.000399181 -0.004435960 -0.008861952 12 1 0.003591146 -0.001503332 0.008721746 13 1 -0.002932902 -0.002144472 0.008148507 14 1 -0.002974770 0.001726060 0.008032824 15 1 -0.003412315 0.001327748 -0.007708323 16 1 -0.003730113 -0.002563326 -0.007114460 ------------------------------------------------------------------- Cartesian Forces: Max 0.082767607 RMS 0.018582594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039998696 RMS 0.010436603 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.06171 0.00194 0.00787 0.01860 0.01877 Eigenvalues --- 0.02830 0.02851 0.02864 0.03397 0.03909 Eigenvalues --- 0.03996 0.04563 0.05306 0.06031 0.06068 Eigenvalues --- 0.06083 0.06286 0.07060 0.07221 0.07486 Eigenvalues --- 0.07577 0.08100 0.13054 0.13352 0.14474 Eigenvalues --- 0.16193 0.22553 0.28530 0.39956 0.40328 Eigenvalues --- 0.40565 0.40611 0.40708 0.40732 0.41010 Eigenvalues --- 0.41018 0.41148 0.41318 0.42712 0.51777 Eigenvalues --- 0.54539 0.681321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D39 D17 D42 1 0.57643 -0.57582 -0.17254 0.17174 -0.17147 D3 D4 D35 D20 D36 1 0.17142 0.17104 -0.17098 0.17084 -0.17067 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05414 0.05414 0.00029 -0.06171 2 R2 -0.57582 -0.57582 -0.00004 0.00194 3 R3 0.00412 0.00412 -0.00009 0.00787 4 R4 0.00304 0.00304 -0.01131 0.01860 5 R5 -0.05573 -0.05573 0.00557 0.01877 6 R6 0.00002 0.00002 -0.00057 0.02830 7 R7 0.57643 0.57643 -0.00017 0.02851 8 R8 -0.00407 -0.00407 0.00044 0.02864 9 R9 -0.00298 -0.00298 -0.00011 0.03397 10 R10 -0.05311 -0.05311 -0.00002 0.03909 11 R11 -0.00298 -0.00298 -0.00043 0.03996 12 R12 -0.00407 -0.00407 -0.00021 0.04563 13 R13 0.05491 0.05491 -0.00150 0.05306 14 R14 0.00002 0.00002 -0.00100 0.06031 15 R15 0.00304 0.00304 0.00008 0.06068 16 R16 0.00412 0.00412 -0.00222 0.06083 17 A1 0.11016 0.11016 -0.00049 0.06286 18 A2 -0.01396 -0.01396 0.00651 0.07060 19 A3 0.00287 0.00287 0.00079 0.07221 20 A4 0.03703 0.03703 0.00197 0.07486 21 A5 0.00376 0.00376 0.00014 0.07577 22 A6 -0.00960 -0.00960 0.00094 0.08100 23 A7 -0.00209 -0.00209 -0.00014 0.13054 24 A8 -0.00888 -0.00888 -0.00131 0.13352 25 A9 0.01094 0.01094 -0.00008 0.14474 26 A10 -0.11281 -0.11281 -0.00162 0.16193 27 A11 0.01306 0.01306 0.01887 0.22553 28 A12 -0.00174 -0.00174 0.04187 0.28530 29 A13 -0.03544 -0.03544 0.00034 0.39956 30 A14 -0.00255 -0.00255 0.00013 0.40328 31 A15 0.00948 0.00948 -0.00013 0.40565 32 A16 -0.10922 -0.10922 -0.00017 0.40611 33 A17 -0.00427 -0.00427 0.00013 0.40708 34 A18 -0.03671 -0.03671 0.00000 0.40732 35 A19 -0.00098 -0.00098 -0.00369 0.41010 36 A20 0.01166 0.01166 -0.00019 0.41018 37 A21 0.01006 0.01006 -0.00099 0.41148 38 A22 0.00223 0.00223 -0.00526 0.41318 39 A23 0.00896 0.00896 -0.00061 0.42712 40 A24 -0.01114 -0.01114 0.00100 0.51777 41 A25 0.11132 0.11132 0.00051 0.54539 42 A26 0.00397 0.00397 0.00470 0.68132 43 A27 0.03563 0.03563 0.000001000.00000 44 A28 -0.00057 -0.00057 0.000001000.00000 45 A29 -0.01031 -0.01031 0.000001000.00000 46 A30 -0.00998 -0.00998 0.000001000.00000 47 D1 0.06352 0.06352 0.000001000.00000 48 D2 0.06314 0.06314 0.000001000.00000 49 D3 0.17142 0.17142 0.000001000.00000 50 D4 0.17104 0.17104 0.000001000.00000 51 D5 -0.00390 -0.00390 0.000001000.00000 52 D6 -0.00428 -0.00428 0.000001000.00000 53 D7 0.00216 0.00216 0.000001000.00000 54 D8 -0.00864 -0.00864 0.000001000.00000 55 D9 -0.00145 -0.00145 0.000001000.00000 56 D10 0.00228 0.00228 0.000001000.00000 57 D11 -0.00852 -0.00852 0.000001000.00000 58 D12 -0.00133 -0.00133 0.000001000.00000 59 D13 0.00980 0.00980 0.000001000.00000 60 D14 -0.00100 -0.00100 0.000001000.00000 61 D15 0.00619 0.00619 0.000001000.00000 62 D16 0.06396 0.06396 0.000001000.00000 63 D17 0.17174 0.17174 0.000001000.00000 64 D18 -0.00414 -0.00414 0.000001000.00000 65 D19 0.06307 0.06307 0.000001000.00000 66 D20 0.17084 0.17084 0.000001000.00000 67 D21 -0.00503 -0.00503 0.000001000.00000 68 D22 -0.00132 -0.00132 0.000001000.00000 69 D23 -0.00952 -0.00952 0.000001000.00000 70 D24 -0.00244 -0.00244 0.000001000.00000 71 D25 0.00090 0.00090 0.000001000.00000 72 D26 -0.00730 -0.00730 0.000001000.00000 73 D27 -0.00021 -0.00021 0.000001000.00000 74 D28 0.00849 0.00849 0.000001000.00000 75 D29 0.00029 0.00029 0.000001000.00000 76 D30 0.00738 0.00738 0.000001000.00000 77 D31 -0.06412 -0.06412 0.000001000.00000 78 D32 -0.06381 -0.06381 0.000001000.00000 79 D33 0.00355 0.00355 0.000001000.00000 80 D34 0.00386 0.00386 0.000001000.00000 81 D35 -0.17098 -0.17098 0.000001000.00000 82 D36 -0.17067 -0.17067 0.000001000.00000 83 D37 -0.06549 -0.06549 0.000001000.00000 84 D38 0.00344 0.00344 0.000001000.00000 85 D39 -0.17254 -0.17254 0.000001000.00000 86 D40 -0.06442 -0.06442 0.000001000.00000 87 D41 0.00451 0.00451 0.000001000.00000 88 D42 -0.17147 -0.17147 0.000001000.00000 RFO step: Lambda0=1.405598168D-06 Lambda=-1.32216412D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04096263 RMS(Int)= 0.00195711 Iteration 2 RMS(Cart)= 0.00182636 RMS(Int)= 0.00115172 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00115171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57874 0.00694 0.00000 0.01201 0.01200 2.59073 R2 4.15638 0.03994 0.00000 -0.03096 -0.03096 4.12542 R3 2.02321 0.00022 0.00000 0.00116 0.00116 2.02437 R4 2.02382 0.00038 0.00000 0.00146 0.00146 2.02528 R5 2.57544 0.00699 0.00000 0.01145 0.01136 2.58680 R6 2.02658 0.00012 0.00000 0.00244 0.00244 2.02903 R7 4.16554 0.04000 0.00000 -0.03734 -0.03733 4.12821 R8 2.02357 0.00007 0.00000 0.00121 0.00121 2.02477 R9 2.02405 0.00039 0.00000 0.00152 0.00152 2.02557 R10 2.57891 0.00551 0.00000 0.01189 0.01199 2.59090 R11 2.02372 0.00040 0.00000 0.00145 0.00145 2.02518 R12 2.02341 0.00023 0.00000 0.00118 0.00118 2.02459 R13 2.57748 0.00656 0.00000 0.01163 0.01164 2.58912 R14 2.02666 -0.00025 0.00000 0.00251 0.00251 2.02917 R15 2.02381 0.00045 0.00000 0.00150 0.00150 2.02531 R16 2.02358 0.00007 0.00000 0.00125 0.00125 2.02483 A1 1.61565 0.01319 0.00000 0.05901 0.05895 1.67461 A2 2.10608 0.00028 0.00000 0.00421 0.00068 2.10676 A3 2.08779 0.00046 0.00000 -0.00624 -0.00843 2.07937 A4 1.63060 0.00722 0.00000 0.04023 0.03982 1.67042 A5 1.58433 -0.00828 0.00000 0.01567 0.01579 1.60012 A6 2.08121 -0.00243 0.00000 -0.01374 -0.01559 2.06562 A7 2.09099 0.01468 0.00000 -0.00457 -0.00581 2.08518 A8 2.09308 -0.00813 0.00000 -0.00288 -0.00444 2.08864 A9 2.09379 -0.00796 0.00000 -0.00218 -0.00377 2.09001 A10 1.63113 0.01022 0.00000 0.05145 0.05126 1.68240 A11 2.10731 0.00037 0.00000 0.00515 0.00137 2.10868 A12 2.08914 0.00048 0.00000 -0.00657 -0.00844 2.08070 A13 1.59902 0.01010 0.00000 0.05432 0.05383 1.65284 A14 1.60098 -0.00903 0.00000 0.00945 0.00969 1.61066 A15 2.07857 -0.00242 0.00000 -0.01445 -0.01640 2.06217 A16 1.60208 0.01387 0.00000 0.06698 0.06702 1.66910 A17 1.61052 -0.00955 0.00000 0.00125 0.00140 1.61192 A18 1.61921 0.00752 0.00000 0.04656 0.04598 1.66519 A19 2.08947 -0.00018 0.00000 -0.00639 -0.00834 2.08113 A20 2.10475 0.00095 0.00000 0.00448 0.00041 2.10516 A21 2.08075 -0.00243 0.00000 -0.01393 -0.01548 2.06527 A22 2.08566 0.01582 0.00000 -0.00511 -0.00670 2.07895 A23 2.09562 -0.00877 0.00000 -0.00289 -0.00431 2.09131 A24 2.09586 -0.00854 0.00000 -0.00236 -0.00381 2.09205 A25 1.62096 0.01092 0.00000 0.05688 0.05681 1.67777 A26 1.63118 -0.01021 0.00000 -0.00370 -0.00345 1.62772 A27 1.57951 0.01093 0.00000 0.06172 0.06111 1.64061 A28 2.08950 -0.00007 0.00000 -0.00667 -0.00833 2.08117 A29 2.10617 0.00101 0.00000 0.00515 0.00088 2.10705 A30 2.07933 -0.00256 0.00000 -0.01431 -0.01593 2.06340 D1 1.46152 -0.02083 0.00000 -0.09171 -0.09182 1.36970 D2 -1.56926 -0.00573 0.00000 0.00817 0.00792 -1.56134 D3 3.12864 -0.00445 0.00000 -0.00890 -0.00900 3.11963 D4 0.09786 0.01064 0.00000 0.09097 0.09074 0.18860 D5 -0.15039 -0.01885 0.00000 -0.14303 -0.14267 -0.29306 D6 3.10202 -0.00375 0.00000 -0.04315 -0.04293 3.05909 D7 0.02595 -0.00021 0.00000 -0.00011 -0.00083 0.02512 D8 -2.06881 -0.00027 0.00000 0.00132 0.00158 -2.06723 D9 2.13340 0.00193 0.00000 0.01126 0.01243 2.14584 D10 -2.08492 -0.00241 0.00000 -0.01360 -0.01513 -2.10005 D11 2.10350 -0.00246 0.00000 -0.01217 -0.01271 2.09079 D12 0.02253 -0.00026 0.00000 -0.00224 -0.00186 0.02067 D13 2.11507 0.00031 0.00000 -0.00300 -0.00382 2.11126 D14 0.02031 0.00025 0.00000 -0.00156 -0.00140 0.01891 D15 -2.06066 0.00245 0.00000 0.00837 0.00945 -2.05121 D16 -1.49522 0.02297 0.00000 0.09942 0.09942 -1.39580 D17 -3.13489 0.00500 0.00000 0.00458 0.00468 -3.13021 D18 0.14489 0.01847 0.00000 0.13932 0.13894 0.28383 D19 1.53551 0.00785 0.00000 -0.00054 -0.00044 1.53506 D20 -0.10416 -0.01011 0.00000 -0.09539 -0.09518 -0.19934 D21 -3.10757 0.00336 0.00000 0.03936 0.03908 -3.06849 D22 0.01839 0.00044 0.00000 -0.00230 -0.00214 0.01625 D23 2.11001 0.00058 0.00000 -0.00437 -0.00478 2.10523 D24 -2.08911 -0.00205 0.00000 -0.01486 -0.01626 -2.10538 D25 2.12901 0.00239 0.00000 0.01117 0.01249 2.14150 D26 -2.06255 0.00254 0.00000 0.00910 0.00985 -2.05270 D27 0.02151 -0.00009 0.00000 -0.00139 -0.00163 0.01988 D28 -2.07416 0.00003 0.00000 -0.00010 0.00061 -2.07355 D29 0.01747 0.00018 0.00000 -0.00217 -0.00204 0.01543 D30 2.10153 -0.00245 0.00000 -0.01266 -0.01352 2.08801 D31 1.48397 -0.02150 0.00000 -0.10140 -0.10141 1.38255 D32 -1.53977 -0.00647 0.00000 -0.00073 -0.00094 -1.54070 D33 -0.15048 -0.01844 0.00000 -0.14085 -0.14049 -0.29097 D34 3.10897 -0.00341 0.00000 -0.04019 -0.04001 3.06895 D35 3.12958 -0.00442 0.00000 -0.00699 -0.00701 3.12257 D36 0.10585 0.01061 0.00000 0.09368 0.09347 0.19932 D37 -1.51979 0.02370 0.00000 0.11062 0.11050 -1.40929 D38 0.14940 0.01820 0.00000 0.13853 0.13815 0.28754 D39 -3.13052 0.00438 0.00000 0.00445 0.00448 -3.12604 D40 1.50392 0.00865 0.00000 0.00990 0.00995 1.51387 D41 -3.11007 0.00315 0.00000 0.03781 0.03759 -3.07248 D42 -0.10680 -0.01066 0.00000 -0.09627 -0.09608 -0.20288 Item Value Threshold Converged? Maximum Force 0.039999 0.000450 NO RMS Force 0.010437 0.000300 NO Maximum Displacement 0.205708 0.001800 NO RMS Displacement 0.040781 0.001200 NO Predicted change in Energy=-2.112623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184328 -0.616443 2.051147 2 6 0 -0.558920 0.528763 2.176081 3 6 0 -1.922325 0.461270 2.074163 4 6 0 -2.000336 0.398081 -0.108082 5 6 0 -0.642249 0.435321 -0.292413 6 6 0 0.084671 -0.714270 -0.127460 7 1 0 1.253589 -0.583532 2.107517 8 1 0 -0.069903 1.484465 2.157193 9 1 0 -0.138559 1.381064 -0.362347 10 1 0 -0.422593 -1.658360 -0.122968 11 1 0 1.148995 -0.711471 -0.251172 12 1 0 -0.301385 -1.566918 2.147533 13 1 0 -2.523438 1.344260 2.157986 14 1 0 -2.407033 -0.490735 2.161823 15 1 0 -2.502679 -0.548566 -0.106818 16 1 0 -2.589895 1.286378 -0.213816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370957 0.000000 3 C 2.366428 1.368874 0.000000 4 C 3.234855 2.704101 2.184553 0.000000 5 C 2.698465 2.471667 2.690716 1.371045 0.000000 6 C 2.183078 2.695486 3.202666 2.363251 1.370103 7 H 1.071251 2.127696 3.343524 4.057151 3.223651 8 H 2.118890 1.073714 2.117851 3.168324 2.725593 9 H 3.149483 2.710487 3.156648 2.120642 1.073790 10 H 2.486105 3.176117 3.401384 2.591996 2.111980 11 H 2.498056 3.216630 4.026849 3.342135 2.127296 12 H 1.071733 2.111639 2.597379 3.440270 3.174664 13 H 3.344813 2.127133 1.071464 2.510768 3.220171 14 H 2.596769 2.110711 1.071886 2.471410 3.161537 15 H 3.446945 3.185979 2.472500 1.071677 2.112742 16 H 4.055502 3.226523 2.522162 1.071368 2.126922 6 7 8 9 10 6 C 0.000000 7 H 2.525586 0.000000 8 H 3.174582 2.455751 0.000000 9 H 2.120243 3.449339 2.522595 0.000000 10 H 1.071748 2.989967 3.898830 3.062039 0.000000 11 H 1.071494 2.364470 3.479665 2.459443 1.839273 12 H 2.460008 1.840270 3.060167 3.875127 2.275572 13 H 4.032746 4.240857 2.457538 3.470027 4.316483 14 H 3.391073 3.662201 3.060002 3.875699 3.243705 15 H 2.592733 4.360510 3.895813 3.062325 2.357681 16 H 3.341160 4.863899 3.465730 2.457657 3.657449 11 12 13 14 15 11 H 0.000000 12 H 2.930730 0.000000 13 H 4.849416 3.662321 0.000000 14 H 4.303092 2.364769 1.838687 0.000000 15 H 3.658155 3.311319 2.951704 2.271392 0.000000 16 H 4.239350 4.353682 2.373439 2.972411 1.840128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.220745 -1.059893 -0.195316 2 6 0 -1.231411 0.139547 0.468577 3 6 0 -0.947285 1.290594 -0.215660 4 6 0 1.224691 1.057682 -0.192296 5 6 0 1.224558 -0.138435 0.477830 6 6 0 0.950157 -1.289479 -0.212811 7 1 0 -1.420454 -1.974853 0.324823 8 1 0 -1.267922 0.152805 1.541588 9 1 0 1.236531 -0.149030 1.551501 10 1 0 1.003523 -1.283138 -1.283210 11 1 0 0.929200 -2.236549 0.287907 12 1 0 -1.261405 -1.063960 -1.266269 13 1 0 -0.939335 2.238426 0.283927 14 1 0 -0.979452 1.283848 -1.287041 15 1 0 1.280563 1.058119 -1.262515 16 1 0 1.418954 1.974232 0.327346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5971393 3.9762344 2.5422812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5950402787 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991345 -0.000529 -0.001914 -0.131269 Ang= -15.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724883. 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(RHF) = -231.582706010 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005140602 0.009025671 -0.013461701 2 6 -0.005233336 -0.013739682 0.051048828 3 6 0.001269050 0.011643545 -0.012002232 4 6 0.005327729 0.012546147 0.011537647 5 6 -0.011189472 -0.018510244 -0.048753629 6 6 0.010491070 0.010516502 0.010988220 7 1 0.000151890 -0.003019350 0.004829668 8 1 -0.000177498 -0.000190037 0.000035141 9 1 -0.000244687 -0.000517864 -0.000294438 10 1 0.002537004 -0.001803997 -0.004779857 11 1 -0.000413328 -0.003425573 -0.005484936 12 1 0.003212365 -0.001487913 0.005587071 13 1 -0.002158415 -0.001718268 0.005176613 14 1 -0.002725215 0.001492037 0.005307745 15 1 -0.003089933 0.001260161 -0.005230847 16 1 -0.002897825 -0.002071134 -0.004503294 ------------------------------------------------------------------- Cartesian Forces: Max 0.051048828 RMS 0.012241045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023301590 RMS 0.006626726 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.09151 0.00193 0.00787 0.01870 0.02367 Eigenvalues --- 0.02848 0.02927 0.03382 0.03755 0.03872 Eigenvalues --- 0.03978 0.04536 0.05263 0.05983 0.06047 Eigenvalues --- 0.06111 0.06267 0.06987 0.07186 0.07436 Eigenvalues --- 0.07539 0.08053 0.12982 0.13172 0.14229 Eigenvalues --- 0.16045 0.22348 0.26497 0.39955 0.40328 Eigenvalues --- 0.40564 0.40611 0.40720 0.40776 0.40980 Eigenvalues --- 0.41081 0.41147 0.41269 0.44336 0.51733 Eigenvalues --- 0.54477 0.680721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R13 1 0.54645 -0.54265 0.16356 -0.15437 -0.15415 D42 R5 R10 D17 D20 1 0.15399 0.15354 0.15290 -0.15135 -0.14288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05419 -0.15437 -0.00007 -0.09151 2 R2 -0.57714 0.54645 -0.00044 0.00193 3 R3 0.00408 0.00234 -0.00019 0.00787 4 R4 0.00300 0.00112 0.00057 0.01870 5 R5 -0.05510 0.15354 -0.01993 0.02367 6 R6 0.00000 0.00012 0.00006 0.02848 7 R7 0.57704 -0.54265 0.00839 0.02927 8 R8 -0.00409 -0.00216 -0.00049 0.03382 9 R9 -0.00301 -0.00158 -0.00016 0.03755 10 R10 -0.05365 0.15290 -0.00017 0.03872 11 R11 -0.00301 -0.00151 0.00091 0.03978 12 R12 -0.00409 -0.00256 -0.00044 0.04536 13 R13 0.05450 -0.15415 -0.00255 0.05263 14 R14 0.00000 -0.00010 -0.00349 0.05983 15 R15 0.00300 0.00180 -0.00230 0.06047 16 R16 0.00408 0.00225 -0.00034 0.06111 17 A1 0.10957 -0.09580 -0.00072 0.06267 18 A2 -0.02357 0.01953 0.00901 0.06987 19 A3 -0.00362 0.03617 0.00061 0.07186 20 A4 0.03793 -0.01860 0.00244 0.07436 21 A5 0.00425 -0.07992 0.00061 0.07539 22 A6 -0.01372 -0.00376 0.00107 0.08053 23 A7 -0.00169 0.00195 0.00009 0.12982 24 A8 -0.00900 0.01754 0.00159 0.13172 25 A9 0.01064 -0.01831 -0.00014 0.14229 26 A10 -0.11077 0.09516 -0.00191 0.16045 27 A11 0.02331 -0.02113 0.02155 0.22348 28 A12 0.00414 -0.03500 0.05209 0.26497 29 A13 -0.03724 0.03086 0.00040 0.39955 30 A14 -0.00375 0.07161 0.00017 0.40328 31 A15 0.01367 0.00313 -0.00014 0.40564 32 A16 -0.10880 0.10417 -0.00022 0.40611 33 A17 -0.00485 0.06421 0.00012 0.40720 34 A18 -0.03797 0.01927 0.00004 0.40776 35 A19 0.00463 -0.03922 -0.00503 0.40980 36 A20 0.02238 -0.01542 -0.00015 0.41081 37 A21 0.01399 0.00419 -0.00088 0.41147 38 A22 0.00166 -0.00141 -0.00539 0.41269 39 A23 0.00915 -0.01702 -0.00009 0.44336 40 A24 -0.01077 0.01699 0.00138 0.51733 41 A25 0.11017 -0.10270 0.00054 0.54477 42 A26 0.00421 -0.06062 0.00632 0.68072 43 A27 0.03725 -0.03697 0.000001000.00000 44 A28 -0.00548 0.03943 0.000001000.00000 45 A29 -0.02162 0.01795 0.000001000.00000 46 A30 -0.01394 -0.00367 0.000001000.00000 47 D1 0.06266 -0.05551 0.000001000.00000 48 D2 0.06163 -0.05960 0.000001000.00000 49 D3 0.17069 -0.13297 0.000001000.00000 50 D4 0.16966 -0.13706 0.000001000.00000 51 D5 -0.00408 0.08574 0.000001000.00000 52 D6 -0.00511 0.08165 0.000001000.00000 53 D7 0.00147 0.00386 0.000001000.00000 54 D8 -0.00767 -0.01353 0.000001000.00000 55 D9 0.00207 0.00068 0.000001000.00000 56 D10 -0.00139 0.00478 0.000001000.00000 57 D11 -0.01053 -0.01261 0.000001000.00000 58 D12 -0.00079 0.00160 0.000001000.00000 59 D13 0.00856 0.02060 0.000001000.00000 60 D14 -0.00059 0.00321 0.000001000.00000 61 D15 0.00915 0.01743 0.000001000.00000 62 D16 0.06315 -0.06001 0.000001000.00000 63 D17 0.17130 -0.15135 0.000001000.00000 64 D18 -0.00415 0.07159 0.000001000.00000 65 D19 0.06178 -0.05154 0.000001000.00000 66 D20 0.16993 -0.14288 0.000001000.00000 67 D21 -0.00552 0.08006 0.000001000.00000 68 D22 -0.00109 0.00696 0.000001000.00000 69 D23 -0.00835 -0.01307 0.000001000.00000 70 D24 0.00138 0.00145 0.000001000.00000 71 D25 -0.00253 0.00686 0.000001000.00000 72 D26 -0.00979 -0.01317 0.000001000.00000 73 D27 -0.00006 0.00135 0.000001000.00000 74 D28 0.00747 0.02105 0.000001000.00000 75 D29 0.00021 0.00102 0.000001000.00000 76 D30 0.00993 0.01554 0.000001000.00000 77 D31 -0.06353 0.05355 0.000001000.00000 78 D32 -0.06239 0.05878 0.000001000.00000 79 D33 0.00369 -0.07425 0.000001000.00000 80 D34 0.00483 -0.06902 0.000001000.00000 81 D35 -0.17096 0.13747 0.000001000.00000 82 D36 -0.16982 0.14270 0.000001000.00000 83 D37 -0.06374 0.06015 0.000001000.00000 84 D38 0.00384 -0.06246 0.000001000.00000 85 D39 -0.17138 0.16356 0.000001000.00000 86 D40 -0.06234 0.05059 0.000001000.00000 87 D41 0.00523 -0.07202 0.000001000.00000 88 D42 -0.16998 0.15399 0.000001000.00000 RFO step: Lambda0=5.523659237D-08 Lambda=-2.27503190D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05716841 RMS(Int)= 0.00289293 Iteration 2 RMS(Cart)= 0.00293996 RMS(Int)= 0.00163165 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00163164 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59073 0.00418 0.00000 0.01343 0.01360 2.60433 R2 4.12542 0.02319 0.00000 -0.02110 -0.02109 4.10433 R3 2.02437 0.00031 0.00000 0.00246 0.00246 2.02684 R4 2.02528 0.00037 0.00000 0.00293 0.00293 2.02821 R5 2.58680 0.00494 0.00000 0.01546 0.01542 2.60221 R6 2.02903 -0.00025 0.00000 0.00346 0.00346 2.03249 R7 4.12821 0.02330 0.00000 -0.02464 -0.02465 4.10356 R8 2.02477 0.00020 0.00000 0.00218 0.00218 2.02695 R9 2.02557 0.00034 0.00000 0.00288 0.00288 2.02845 R10 2.59090 0.00368 0.00000 0.01287 0.01291 2.60380 R11 2.02518 0.00033 0.00000 0.00307 0.00307 2.02825 R12 2.02459 0.00032 0.00000 0.00225 0.00225 2.02684 R13 2.58912 0.00419 0.00000 0.01282 0.01266 2.60178 R14 2.02917 -0.00055 0.00000 0.00342 0.00342 2.03259 R15 2.02531 0.00037 0.00000 0.00313 0.00313 2.02844 R16 2.02483 0.00021 0.00000 0.00219 0.00219 2.02702 A1 1.67461 0.00760 0.00000 0.07121 0.06907 1.74368 A2 2.10676 -0.00054 0.00000 -0.00329 -0.00831 2.09845 A3 2.07937 0.00044 0.00000 -0.00246 -0.00482 2.07455 A4 1.67042 0.00517 0.00000 0.05488 0.05538 1.72580 A5 1.60012 -0.00526 0.00000 0.00605 0.00642 1.60654 A6 2.06562 -0.00197 0.00000 -0.03003 -0.03227 2.03335 A7 2.08518 0.01112 0.00000 0.01757 0.01546 2.10065 A8 2.08864 -0.00639 0.00000 -0.01802 -0.01934 2.06930 A9 2.09001 -0.00638 0.00000 -0.01881 -0.02019 2.06982 A10 1.68240 0.00593 0.00000 0.06321 0.06081 1.74320 A11 2.10868 -0.00039 0.00000 -0.00223 -0.00734 2.10135 A12 2.08070 0.00032 0.00000 -0.00494 -0.00703 2.07367 A13 1.65284 0.00668 0.00000 0.06725 0.06764 1.72049 A14 1.61066 -0.00559 0.00000 0.00082 0.00160 1.61226 A15 2.06217 -0.00188 0.00000 -0.02853 -0.03082 2.03135 A16 1.66910 0.00787 0.00000 0.07429 0.07185 1.74095 A17 1.61192 -0.00584 0.00000 -0.00178 -0.00122 1.61070 A18 1.66519 0.00532 0.00000 0.05881 0.05924 1.72443 A19 2.08113 -0.00002 0.00000 -0.00493 -0.00699 2.07414 A20 2.10516 -0.00007 0.00000 -0.00090 -0.00629 2.09888 A21 2.06527 -0.00195 0.00000 -0.02984 -0.03188 2.03338 A22 2.07895 0.01190 0.00000 0.02220 0.01997 2.09892 A23 2.09131 -0.00681 0.00000 -0.02033 -0.02140 2.06991 A24 2.09205 -0.00678 0.00000 -0.02113 -0.02226 2.06978 A25 1.67777 0.00626 0.00000 0.06503 0.06235 1.74012 A26 1.62772 -0.00626 0.00000 -0.01039 -0.00948 1.61824 A27 1.64061 0.00716 0.00000 0.07479 0.07512 1.71574 A28 2.08117 -0.00003 0.00000 -0.00521 -0.00689 2.07428 A29 2.10705 0.00002 0.00000 -0.00055 -0.00614 2.10091 A30 2.06340 -0.00197 0.00000 -0.02938 -0.03133 2.03208 D1 1.36970 -0.01378 0.00000 -0.11705 -0.11764 1.25205 D2 -1.56134 -0.00413 0.00000 -0.01137 -0.01163 -1.57297 D3 3.11963 -0.00306 0.00000 -0.00852 -0.00970 3.10994 D4 0.18860 0.00659 0.00000 0.09716 0.09631 0.28491 D5 -0.29306 -0.01210 0.00000 -0.16421 -0.16379 -0.45685 D6 3.05909 -0.00245 0.00000 -0.05853 -0.05778 3.00131 D7 0.02512 -0.00045 0.00000 -0.00505 -0.00573 0.01939 D8 -2.06723 -0.00024 0.00000 -0.00643 -0.00564 -2.07287 D9 2.14584 0.00171 0.00000 0.01662 0.01879 2.16462 D10 -2.10005 -0.00224 0.00000 -0.02478 -0.02729 -2.12733 D11 2.09079 -0.00202 0.00000 -0.02616 -0.02720 2.06359 D12 0.02067 -0.00008 0.00000 -0.00310 -0.00277 0.01789 D13 2.11126 -0.00002 0.00000 -0.00011 -0.00141 2.10984 D14 0.01891 0.00019 0.00000 -0.00149 -0.00133 0.01758 D15 -2.05121 0.00213 0.00000 0.02157 0.02310 -2.02812 D16 -1.39580 0.01491 0.00000 0.12605 0.12639 -1.26941 D17 -3.13021 0.00339 0.00000 0.00753 0.00864 -3.12157 D18 0.28383 0.01190 0.00000 0.16247 0.16185 0.44569 D19 1.53506 0.00526 0.00000 0.02038 0.02045 1.55552 D20 -0.19934 -0.00627 0.00000 -0.09813 -0.09730 -0.29664 D21 -3.06849 0.00225 0.00000 0.05680 0.05592 -3.01257 D22 0.01625 0.00024 0.00000 -0.00098 -0.00110 0.01515 D23 2.10523 0.00024 0.00000 0.00149 0.00048 2.10571 D24 -2.10538 -0.00197 0.00000 -0.02304 -0.02542 -2.13079 D25 2.14150 0.00205 0.00000 0.01954 0.02166 2.16316 D26 -2.05270 0.00205 0.00000 0.02201 0.02323 -2.02946 D27 0.01988 -0.00016 0.00000 -0.00253 -0.00266 0.01722 D28 -2.07355 0.00011 0.00000 -0.00305 -0.00205 -2.07560 D29 0.01543 0.00011 0.00000 -0.00058 -0.00048 0.01495 D30 2.08801 -0.00209 0.00000 -0.02512 -0.02637 2.06164 D31 1.38255 -0.01420 0.00000 -0.12197 -0.12271 1.25984 D32 -1.54070 -0.00465 0.00000 -0.02006 -0.02041 -1.56111 D33 -0.29097 -0.01195 0.00000 -0.16170 -0.16127 -0.45224 D34 3.06895 -0.00240 0.00000 -0.05979 -0.05897 3.00999 D35 3.12257 -0.00308 0.00000 -0.00695 -0.00815 3.11442 D36 0.19932 0.00648 0.00000 0.09496 0.09415 0.29346 D37 -1.40929 0.01532 0.00000 0.13185 0.13226 -1.27703 D38 0.28754 0.01167 0.00000 0.15645 0.15589 0.44343 D39 -3.12604 0.00301 0.00000 0.00364 0.00478 -3.12126 D40 1.51387 0.00576 0.00000 0.03000 0.03007 1.54395 D41 -3.07248 0.00211 0.00000 0.05460 0.05370 -3.01878 D42 -0.20288 -0.00655 0.00000 -0.09821 -0.09740 -0.30028 Item Value Threshold Converged? Maximum Force 0.023302 0.000450 NO RMS Force 0.006627 0.000300 NO Maximum Displacement 0.259660 0.001800 NO RMS Displacement 0.056471 0.001200 NO Predicted change in Energy=-1.447918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192928 -0.615666 2.042794 2 6 0 -0.569750 0.511183 2.261509 3 6 0 -1.933010 0.476772 2.070309 4 6 0 -2.003373 0.410314 -0.099043 5 6 0 -0.653694 0.409819 -0.376354 6 6 0 0.105764 -0.710796 -0.125290 7 1 0 1.257950 -0.578881 2.164239 8 1 0 -0.078013 1.467298 2.290432 9 1 0 -0.153117 1.353809 -0.499754 10 1 0 -0.374900 -1.670507 -0.114858 11 1 0 1.160022 -0.706972 -0.323043 12 1 0 -0.267405 -1.580126 2.142037 13 1 0 -2.524859 1.358262 2.222621 14 1 0 -2.444457 -0.462664 2.160217 15 1 0 -2.531649 -0.523974 -0.096146 16 1 0 -2.590169 1.291437 -0.271304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378151 0.000000 3 C 2.390353 1.377032 0.000000 4 C 3.234786 2.763631 2.171510 0.000000 5 C 2.760555 2.641145 2.761755 1.377874 0.000000 6 C 2.171920 2.765206 3.222975 2.388731 1.376803 7 H 1.072556 2.130303 3.362358 4.091111 3.329644 8 H 2.115058 1.075545 2.114381 3.245584 2.925990 9 H 3.234675 2.916878 3.246911 2.115230 1.075603 10 H 2.467910 3.231851 3.437072 2.642346 2.115150 11 H 2.557497 3.340048 4.086102 3.362376 2.130641 12 H 1.073285 2.116426 2.647681 3.463795 3.232862 13 H 3.363792 2.131081 1.072618 2.561381 3.339981 14 H 2.644428 2.114986 1.073407 2.461890 3.225252 15 H 3.465082 3.237150 2.460364 1.073303 2.115940 16 H 4.091176 3.332572 2.564896 1.072558 2.130311 6 7 8 9 10 6 C 0.000000 7 H 2.566492 0.000000 8 H 3.257848 2.446951 0.000000 9 H 2.114198 3.580958 2.793502 0.000000 10 H 1.073402 3.008676 3.964767 3.056765 0.000000 11 H 1.072652 2.492503 3.618070 2.449975 1.824205 12 H 2.456779 1.824745 3.056907 3.949695 2.261261 13 H 4.088259 4.250362 2.450212 3.610610 4.388573 14 H 3.433473 3.704234 3.056430 3.952880 3.304227 15 H 2.644182 4.412870 3.959955 3.057185 2.442632 16 H 3.361296 4.923209 3.592262 2.448531 3.702027 11 12 13 14 15 11 H 0.000000 12 H 2.979357 0.000000 13 H 4.931931 3.706308 0.000000 14 H 4.383895 2.447163 1.823769 0.000000 15 H 3.703161 3.354359 2.986560 2.258879 0.000000 16 H 4.249735 4.411953 2.495675 3.001732 1.824780 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.106116 -1.179588 -0.186091 2 6 0 -1.322150 0.024681 0.448233 3 6 0 -1.063333 1.210325 -0.202520 4 6 0 1.107875 1.178818 -0.184701 5 6 0 1.318532 -0.024594 0.452449 6 6 0 1.065543 -1.209479 -0.201485 7 1 0 -1.280741 -2.102071 0.332472 8 1 0 -1.404921 0.033489 1.520552 9 1 0 1.387769 -0.033660 1.525783 10 1 0 1.108596 -1.228617 -1.273852 11 1 0 1.211132 -2.146985 0.298983 12 1 0 -1.152574 -1.216352 -1.257739 13 1 0 -1.213812 2.147615 0.296833 14 1 0 -1.098743 1.230157 -1.275160 15 1 0 1.159994 1.213411 -1.256180 16 1 0 1.281184 2.102037 0.332996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5552457 3.8287091 2.4469124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1511886324 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998860 -0.000084 -0.000969 -0.047729 Ang= -5.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. 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(RHF) = -231.598405681 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001630569 0.006447915 -0.005920273 2 6 -0.003663505 -0.009307091 0.018197444 3 6 0.002918792 0.005750279 -0.005784526 4 6 0.004335945 0.006057477 0.005377590 5 6 -0.006259937 -0.010168050 -0.017081211 6 6 0.003902653 0.006569825 0.005173328 7 1 0.000109497 -0.001451022 0.001331596 8 1 -0.000263976 -0.000459485 0.001298598 9 1 -0.000380355 -0.000673336 -0.001541514 10 1 0.001506402 -0.000867367 -0.001829041 11 1 -0.000086377 -0.001384949 -0.001304144 12 1 0.001704782 -0.000738445 0.001943418 13 1 -0.000965706 -0.000664827 0.001301796 14 1 -0.001507547 0.000880678 0.001940693 15 1 -0.001677063 0.000833509 -0.001969331 16 1 -0.001304174 -0.000825112 -0.001134424 ------------------------------------------------------------------- Cartesian Forces: Max 0.018197444 RMS 0.005075316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007189331 RMS 0.002562763 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09085 0.00193 0.00787 0.01863 0.02587 Eigenvalues --- 0.02821 0.03338 0.03420 0.03725 0.03794 Eigenvalues --- 0.03919 0.04468 0.05226 0.05871 0.06018 Eigenvalues --- 0.06068 0.06237 0.07000 0.07092 0.07332 Eigenvalues --- 0.07397 0.07957 0.12848 0.12912 0.13779 Eigenvalues --- 0.15747 0.21531 0.23622 0.39954 0.40326 Eigenvalues --- 0.40562 0.40611 0.40719 0.40774 0.40938 Eigenvalues --- 0.41080 0.41146 0.41223 0.44133 0.51653 Eigenvalues --- 0.54351 0.680261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R10 1 0.55111 -0.54746 0.15999 -0.15433 0.15342 R13 R5 D42 D17 D36 1 -0.15335 0.15229 0.14969 -0.14784 0.13905 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05394 -0.15433 0.00011 -0.09085 2 R2 -0.58001 0.55111 0.00018 0.00193 3 R3 0.00408 0.00237 -0.00019 0.00787 4 R4 0.00299 0.00112 0.00019 0.01863 5 R5 -0.05407 0.15229 -0.00799 0.02587 6 R6 -0.00001 0.00012 0.00025 0.02821 7 R7 0.57969 -0.54746 0.00318 0.03338 8 R8 -0.00410 -0.00218 -0.00880 0.03420 9 R9 -0.00302 -0.00156 -0.00008 0.03725 10 R10 -0.05373 0.15342 -0.00019 0.03794 11 R11 -0.00302 -0.00150 -0.00063 0.03919 12 R12 -0.00410 -0.00258 -0.00031 0.04468 13 R13 0.05376 -0.15335 -0.00116 0.05226 14 R14 -0.00001 -0.00009 -0.00256 0.05871 15 R15 0.00299 0.00180 -0.00062 0.06018 16 R16 0.00408 0.00229 -0.00008 0.06068 17 A1 0.10957 -0.09353 -0.00030 0.06237 18 A2 -0.03543 0.03003 0.00274 0.07000 19 A3 -0.01048 0.04648 0.00036 0.07092 20 A4 0.04043 -0.02245 0.00097 0.07332 21 A5 0.00285 -0.07949 0.00027 0.07397 22 A6 -0.01828 0.00444 0.00000 0.07957 23 A7 -0.00111 0.00201 -0.00009 0.12848 24 A8 -0.00810 0.01700 0.00037 0.12912 25 A9 0.00916 -0.01735 -0.00006 0.13779 26 A10 -0.10960 0.09177 -0.00038 0.15747 27 A11 0.03556 -0.03291 0.01032 0.21531 28 A12 0.01034 -0.04370 0.01714 0.23622 29 A13 -0.04033 0.03561 0.00012 0.39954 30 A14 -0.00285 0.07147 0.00005 0.40326 31 A15 0.01832 -0.00573 -0.00002 0.40562 32 A16 -0.10908 0.10270 -0.00009 0.40611 33 A17 -0.00338 0.06345 0.00008 0.40719 34 A18 -0.04040 0.02304 0.00001 0.40774 35 A19 0.01085 -0.04813 -0.00224 0.40938 36 A20 0.03492 -0.02717 -0.00003 0.41080 37 A21 0.01840 -0.00338 -0.00008 0.41146 38 A22 0.00104 -0.00137 -0.00166 0.41223 39 A23 0.00819 -0.01650 0.00001 0.44133 40 A24 -0.00924 0.01577 0.00065 0.51653 41 A25 0.10954 -0.09953 -0.00019 0.54351 42 A26 0.00285 -0.06016 0.00044 0.68026 43 A27 0.04027 -0.04118 0.000001000.00000 44 A28 -0.01074 0.04678 0.000001000.00000 45 A29 -0.03471 0.03158 0.000001000.00000 46 A30 -0.01835 0.00459 0.000001000.00000 47 D1 0.05962 -0.05210 0.000001000.00000 48 D2 0.05815 -0.05485 0.000001000.00000 49 D3 0.16824 -0.13030 0.000001000.00000 50 D4 0.16678 -0.13305 0.000001000.00000 51 D5 -0.00470 0.08343 0.000001000.00000 52 D6 -0.00617 0.08068 0.000001000.00000 53 D7 0.00087 0.00482 0.000001000.00000 54 D8 -0.00551 -0.01445 0.000001000.00000 55 D9 0.00747 -0.00249 0.000001000.00000 56 D10 -0.00699 0.00803 0.000001000.00000 57 D11 -0.01337 -0.01124 0.000001000.00000 58 D12 -0.00039 0.00071 0.000001000.00000 59 D13 0.00622 0.02164 0.000001000.00000 60 D14 -0.00016 0.00237 0.000001000.00000 61 D15 0.01282 0.01432 0.000001000.00000 62 D16 0.05981 -0.05560 0.000001000.00000 63 D17 0.16863 -0.14784 0.000001000.00000 64 D18 -0.00457 0.07014 0.000001000.00000 65 D19 0.05820 -0.04671 0.000001000.00000 66 D20 0.16702 -0.13896 0.000001000.00000 67 D21 -0.00619 0.07903 0.000001000.00000 68 D22 -0.00078 0.00673 0.000001000.00000 69 D23 -0.00614 -0.01376 0.000001000.00000 70 D24 0.00692 -0.00198 0.000001000.00000 71 D25 -0.00769 0.00978 0.000001000.00000 72 D26 -0.01306 -0.01071 0.000001000.00000 73 D27 0.00000 0.00107 0.000001000.00000 74 D28 0.00543 0.02198 0.000001000.00000 75 D29 0.00006 0.00149 0.000001000.00000 76 D30 0.01312 0.01327 0.000001000.00000 77 D31 -0.06032 0.04866 0.000001000.00000 78 D32 -0.05863 0.05312 0.000001000.00000 79 D33 0.00424 -0.07303 0.000001000.00000 80 D34 0.00593 -0.06857 0.000001000.00000 81 D35 -0.16873 0.13459 0.000001000.00000 82 D36 -0.16704 0.13905 0.000001000.00000 83 D37 -0.05976 0.05567 0.000001000.00000 84 D38 0.00466 -0.06075 0.000001000.00000 85 D39 -0.16849 0.15999 0.000001000.00000 86 D40 -0.05830 0.04537 0.000001000.00000 87 D41 0.00613 -0.07105 0.000001000.00000 88 D42 -0.16702 0.14969 0.000001000.00000 RFO step: Lambda0=1.222340221D-07 Lambda=-6.14949245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04090058 RMS(Int)= 0.00138180 Iteration 2 RMS(Cart)= 0.00172161 RMS(Int)= 0.00063599 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00063598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60433 0.00023 0.00000 0.00427 0.00421 2.60854 R2 4.10433 0.00719 0.00000 -0.04599 -0.04599 4.05835 R3 2.02684 0.00021 0.00000 0.00175 0.00175 2.02859 R4 2.02821 0.00011 0.00000 0.00173 0.00173 2.02994 R5 2.60221 0.00084 0.00000 0.00602 0.00591 2.60813 R6 2.03249 -0.00049 0.00000 0.00159 0.00159 2.03408 R7 4.10356 0.00711 0.00000 -0.04632 -0.04632 4.05724 R8 2.02695 0.00017 0.00000 0.00154 0.00154 2.02849 R9 2.02845 0.00011 0.00000 0.00162 0.00162 2.03006 R10 2.60380 0.00048 0.00000 0.00676 0.00686 2.61066 R11 2.02825 0.00009 0.00000 0.00155 0.00155 2.02979 R12 2.02684 0.00022 0.00000 0.00173 0.00173 2.02857 R13 2.60178 0.00086 0.00000 0.00831 0.00837 2.61015 R14 2.03259 -0.00059 0.00000 0.00156 0.00156 2.03416 R15 2.02844 0.00008 0.00000 0.00143 0.00143 2.02986 R16 2.02702 0.00015 0.00000 0.00142 0.00142 2.02843 A1 1.74368 0.00257 0.00000 0.04275 0.04135 1.78503 A2 2.09845 -0.00041 0.00000 -0.00462 -0.00630 2.09215 A3 2.07455 0.00032 0.00000 -0.00004 -0.00043 2.07412 A4 1.72580 0.00224 0.00000 0.03193 0.03234 1.75814 A5 1.60654 -0.00251 0.00000 -0.00451 -0.00427 1.60227 A6 2.03335 -0.00094 0.00000 -0.02528 -0.02580 2.00755 A7 2.10065 0.00455 0.00000 0.01272 0.01214 2.11279 A8 2.06930 -0.00272 0.00000 -0.01315 -0.01348 2.05582 A9 2.06982 -0.00275 0.00000 -0.01408 -0.01442 2.05540 A10 1.74320 0.00236 0.00000 0.04168 0.04024 1.78345 A11 2.10135 -0.00033 0.00000 -0.00577 -0.00745 2.09390 A12 2.07367 0.00019 0.00000 -0.00097 -0.00129 2.07238 A13 1.72049 0.00244 0.00000 0.03470 0.03513 1.75562 A14 1.61226 -0.00258 0.00000 -0.00780 -0.00744 1.60482 A15 2.03135 -0.00084 0.00000 -0.02253 -0.02302 2.00832 A16 1.74095 0.00259 0.00000 0.05287 0.05161 1.79256 A17 1.61070 -0.00264 0.00000 -0.01403 -0.01370 1.59700 A18 1.72443 0.00232 0.00000 0.03271 0.03283 1.75726 A19 2.07414 0.00027 0.00000 -0.00117 -0.00167 2.07247 A20 2.09888 -0.00035 0.00000 -0.00466 -0.00657 2.09231 A21 2.03338 -0.00094 0.00000 -0.02490 -0.02530 2.00809 A22 2.09892 0.00469 0.00000 0.00591 0.00469 2.10361 A23 2.06991 -0.00281 0.00000 -0.01054 -0.01064 2.05927 A24 2.06978 -0.00280 0.00000 -0.01092 -0.01104 2.05875 A25 1.74012 0.00236 0.00000 0.05167 0.05038 1.79051 A26 1.61824 -0.00278 0.00000 -0.01850 -0.01803 1.60022 A27 1.71574 0.00263 0.00000 0.03914 0.03925 1.75498 A28 2.07428 0.00012 0.00000 -0.00292 -0.00334 2.07094 A29 2.10091 -0.00022 0.00000 -0.00536 -0.00748 2.09343 A30 2.03208 -0.00087 0.00000 -0.02260 -0.02296 2.00912 D1 1.25205 -0.00612 0.00000 -0.08292 -0.08329 1.16876 D2 -1.57297 -0.00235 0.00000 -0.02894 -0.02902 -1.60199 D3 3.10994 -0.00186 0.00000 -0.01773 -0.01838 3.09156 D4 0.28491 0.00192 0.00000 0.03625 0.03589 0.32080 D5 -0.45685 -0.00476 0.00000 -0.10246 -0.10239 -0.55924 D6 3.00131 -0.00099 0.00000 -0.04848 -0.04813 2.95318 D7 0.01939 -0.00024 0.00000 -0.00312 -0.00366 0.01574 D8 -2.07287 -0.00010 0.00000 -0.00388 -0.00366 -2.07653 D9 2.16462 0.00098 0.00000 0.01760 0.01855 2.18317 D10 -2.12733 -0.00128 0.00000 -0.02092 -0.02215 -2.14948 D11 2.06359 -0.00113 0.00000 -0.02168 -0.02215 2.04144 D12 0.01789 -0.00006 0.00000 -0.00020 0.00006 0.01795 D13 2.10984 -0.00011 0.00000 0.00187 0.00112 2.11096 D14 0.01758 0.00004 0.00000 0.00111 0.00112 0.01870 D15 -2.02812 0.00111 0.00000 0.02259 0.02332 -2.00479 D16 -1.26941 0.00634 0.00000 0.08822 0.08850 -1.18091 D17 -3.12157 0.00194 0.00000 0.02066 0.02130 -3.10027 D18 0.44569 0.00474 0.00000 0.10307 0.10295 0.54864 D19 1.55552 0.00257 0.00000 0.03439 0.03441 1.58993 D20 -0.29664 -0.00183 0.00000 -0.03316 -0.03279 -0.32943 D21 -3.01257 0.00097 0.00000 0.04924 0.04886 -2.96371 D22 0.01515 -0.00008 0.00000 -0.00560 -0.00528 0.00987 D23 2.10571 -0.00001 0.00000 -0.00226 -0.00255 2.10316 D24 -2.13079 -0.00119 0.00000 -0.02630 -0.02723 -2.15803 D25 2.16316 0.00101 0.00000 0.01115 0.01225 2.17542 D26 -2.02946 0.00108 0.00000 0.01448 0.01499 -2.01447 D27 0.01722 -0.00010 0.00000 -0.00955 -0.00969 0.00753 D28 -2.07560 -0.00004 0.00000 -0.00900 -0.00838 -2.08398 D29 0.01495 0.00003 0.00000 -0.00566 -0.00564 0.00931 D30 2.06164 -0.00115 0.00000 -0.02970 -0.03033 2.03131 D31 1.25984 -0.00634 0.00000 -0.09632 -0.09653 1.16332 D32 -1.56111 -0.00258 0.00000 -0.03999 -0.04004 -1.60116 D33 -0.45224 -0.00482 0.00000 -0.11032 -0.11015 -0.56239 D34 3.00999 -0.00106 0.00000 -0.05399 -0.05367 2.95632 D35 3.11442 -0.00194 0.00000 -0.02362 -0.02410 3.09032 D36 0.29346 0.00182 0.00000 0.03271 0.03239 0.32585 D37 -1.27703 0.00656 0.00000 0.10163 0.10176 -1.17528 D38 0.44343 0.00471 0.00000 0.10935 0.10912 0.55255 D39 -3.12126 0.00191 0.00000 0.02223 0.02272 -3.09854 D40 1.54395 0.00280 0.00000 0.04537 0.04536 1.58931 D41 -3.01878 0.00095 0.00000 0.05310 0.05273 -2.96605 D42 -0.30028 -0.00186 0.00000 -0.03403 -0.03367 -0.33395 Item Value Threshold Converged? Maximum Force 0.007189 0.000450 NO RMS Force 0.002563 0.000300 NO Maximum Displacement 0.213541 0.001800 NO RMS Displacement 0.040650 0.001200 NO Predicted change in Energy=-3.479499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198609 -0.615291 2.031277 2 6 0 -0.579591 0.490264 2.309855 3 6 0 -1.936856 0.486893 2.059523 4 6 0 -2.001841 0.420286 -0.085457 5 6 0 -0.664099 0.391911 -0.429251 6 6 0 0.118522 -0.701408 -0.113085 7 1 0 1.259522 -0.576152 2.190316 8 1 0 -0.086664 1.443867 2.389069 9 1 0 -0.169683 1.330304 -0.612755 10 1 0 -0.339288 -1.672811 -0.088621 11 1 0 1.165612 -0.697075 -0.349249 12 1 0 -0.238517 -1.592444 2.120697 13 1 0 -2.518969 1.369034 2.247217 14 1 0 -2.474846 -0.439358 2.141159 15 1 0 -2.550461 -0.503000 -0.068330 16 1 0 -2.589184 1.294288 -0.293999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380381 0.000000 3 C 2.403293 1.380162 0.000000 4 C 3.224122 2.786614 2.146998 0.000000 5 C 2.795159 2.742174 2.796949 1.381504 0.000000 6 C 2.147584 2.788921 3.218208 2.398937 1.381232 7 H 1.073482 2.129288 3.371054 4.099820 3.391105 8 H 2.109390 1.076388 2.108936 3.292249 3.063163 9 H 3.303314 3.068443 3.312900 2.112576 1.076431 10 H 2.429331 3.238723 3.439632 2.673041 2.117689 11 H 2.570737 3.395047 4.102349 3.369101 2.130758 12 H 1.074198 2.118911 2.685468 3.468070 3.258990 13 H 3.371855 2.130106 1.073433 2.570781 3.399823 14 H 2.681489 2.117699 1.074262 2.433216 3.252202 15 H 3.460974 3.244483 2.425728 1.074121 2.118842 16 H 4.101851 3.385997 2.572252 1.073471 2.130383 6 7 8 9 10 6 C 0.000000 7 H 2.573563 0.000000 8 H 3.302284 2.435610 0.000000 9 H 2.112010 3.678914 3.005118 0.000000 10 H 1.074157 2.992058 3.989542 3.053225 0.000000 11 H 1.073401 2.544176 3.694619 2.441867 1.812378 12 H 2.431297 1.811579 3.051928 4.002368 2.213075 13 H 4.100502 4.250175 2.437587 3.701362 4.411346 14 H 3.446134 3.737196 3.051460 4.003688 3.324745 15 H 2.676722 4.429763 3.987405 3.053770 2.501630 16 H 3.368561 4.948020 3.672034 2.440674 3.729328 11 12 13 14 15 11 H 0.000000 12 H 2.978909 0.000000 13 H 4.958486 3.739896 0.000000 14 H 4.418312 2.516186 1.812037 0.000000 15 H 3.731726 3.365087 2.977795 2.211698 0.000000 16 H 4.250538 4.437298 2.543284 2.991420 1.811814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.081815 -1.197544 -0.176796 2 6 0 -1.367752 0.008954 0.429879 3 6 0 -1.068012 1.205679 -0.188871 4 6 0 1.078941 1.195380 -0.179468 5 6 0 1.374363 -0.009007 0.429407 6 6 0 1.065709 -1.203489 -0.191678 7 1 0 -1.280711 -2.116692 0.340864 8 1 0 -1.496047 0.015334 1.498575 9 1 0 1.508912 -0.015527 1.497376 10 1 0 1.089750 -1.247441 -1.264666 11 1 0 1.263184 -2.133334 0.306902 12 1 0 -1.123220 -1.261366 -1.248297 13 1 0 -1.263037 2.133366 0.314735 14 1 0 -1.099620 1.254675 -1.261550 15 1 0 1.112056 1.254055 -1.251473 16 1 0 1.280131 2.117092 0.332695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5489368 3.7767005 2.4044786 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2713404979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000031 -0.001659 -0.005831 Ang= -0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602282879 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001059461 0.001688429 -0.001434150 2 6 -0.001442440 -0.003062248 0.003626836 3 6 0.000773280 0.001892119 -0.001464163 4 6 0.000973866 0.002543057 0.000594113 5 6 -0.002442481 -0.004574310 -0.001309278 6 6 0.001524623 0.002449133 0.000431969 7 1 0.000199275 -0.000130982 -0.000122151 8 1 -0.000186107 -0.000424148 0.001377716 9 1 -0.000419172 -0.000709884 -0.001483321 10 1 0.000522659 -0.000199315 -0.000775990 11 1 0.000297170 -0.000224641 0.000205790 12 1 0.000355979 -0.000055656 0.000520749 13 1 -0.000175893 0.000130654 -0.000170772 14 1 -0.000365063 0.000339193 0.000642588 15 1 -0.000335269 0.000264173 -0.000760401 16 1 -0.000339889 0.000074427 0.000120466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004574310 RMS 0.001369624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880658 RMS 0.000809420 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09033 0.00184 0.00785 0.01854 0.02219 Eigenvalues --- 0.02804 0.03308 0.03586 0.03698 0.03738 Eigenvalues --- 0.03895 0.04408 0.05170 0.05817 0.05995 Eigenvalues --- 0.06029 0.06212 0.06947 0.07018 0.07246 Eigenvalues --- 0.07279 0.07870 0.12720 0.12746 0.13515 Eigenvalues --- 0.15502 0.21275 0.22076 0.39952 0.40325 Eigenvalues --- 0.40561 0.40610 0.40718 0.40773 0.40898 Eigenvalues --- 0.41078 0.41142 0.41195 0.43948 0.51591 Eigenvalues --- 0.54257 0.679881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R10 1 0.55388 -0.55070 0.15717 -0.15410 0.15356 R13 R5 D42 D17 D36 1 -0.15283 0.15149 0.14651 -0.14527 0.13636 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05349 -0.15410 0.00005 -0.09033 2 R2 -0.58183 0.55388 -0.00114 0.00184 3 R3 0.00409 0.00240 -0.00021 0.00785 4 R4 0.00300 0.00112 0.00043 0.01854 5 R5 -0.05338 0.15149 -0.00355 0.02219 6 R6 0.00000 0.00012 0.00001 0.02804 7 R7 0.58170 -0.55070 0.00031 0.03308 8 R8 -0.00409 -0.00220 -0.00165 0.03586 9 R9 -0.00301 -0.00155 -0.00003 0.03698 10 R10 -0.05355 0.15356 0.00014 0.03738 11 R11 -0.00301 -0.00149 -0.00025 0.03895 12 R12 -0.00409 -0.00259 -0.00010 0.04408 13 R13 0.05341 -0.15283 -0.00013 0.05170 14 R14 0.00000 -0.00008 -0.00049 0.05817 15 R15 0.00300 0.00179 -0.00018 0.05995 16 R16 0.00409 0.00232 0.00001 0.06029 17 A1 0.10961 -0.09201 -0.00017 0.06212 18 A2 -0.04218 0.03589 0.00054 0.06947 19 A3 -0.01393 0.05163 0.00003 0.07018 20 A4 0.04183 -0.02500 0.00020 0.07246 21 A5 0.00162 -0.07879 0.00005 0.07279 22 A6 -0.02050 0.00866 0.00020 0.07870 23 A7 -0.00076 0.00206 0.00064 0.12720 24 A8 -0.00711 0.01647 -0.00010 0.12746 25 A9 0.00785 -0.01667 0.00002 0.13515 26 A10 -0.10955 0.08996 -0.00012 0.15502 27 A11 0.04232 -0.03939 0.00085 0.21275 28 A12 0.01354 -0.04817 0.00602 0.22076 29 A13 -0.04191 0.03866 0.00016 0.39952 30 A14 -0.00164 0.07096 0.00000 0.40325 31 A15 0.02049 -0.01010 -0.00012 0.40561 32 A16 -0.10964 0.10185 -0.00002 0.40610 33 A17 -0.00180 0.06259 0.00004 0.40718 34 A18 -0.04171 0.02557 0.00002 0.40773 35 A19 0.01385 -0.05270 -0.00121 0.40898 36 A20 0.04269 -0.03432 -0.00002 0.41078 37 A21 0.02045 -0.00724 0.00037 0.41142 38 A22 0.00073 -0.00141 -0.00075 0.41195 39 A23 0.00701 -0.01590 0.00003 0.43948 40 A24 -0.00775 0.01482 0.00005 0.51591 41 A25 0.10974 -0.09795 0.00030 0.54257 42 A26 0.00165 -0.05966 0.00040 0.67988 43 A27 0.04183 -0.04384 0.000001000.00000 44 A28 -0.01350 0.05082 0.000001000.00000 45 A29 -0.04282 0.03992 0.000001000.00000 46 A30 -0.02048 0.00866 0.000001000.00000 47 D1 0.05749 -0.04960 0.000001000.00000 48 D2 0.05593 -0.05177 0.000001000.00000 49 D3 0.16631 -0.12825 0.000001000.00000 50 D4 0.16476 -0.13042 0.000001000.00000 51 D5 -0.00504 0.08214 0.000001000.00000 52 D6 -0.00660 0.07997 0.000001000.00000 53 D7 0.00045 0.00532 0.000001000.00000 54 D8 -0.00381 -0.01514 0.000001000.00000 55 D9 0.01165 -0.00539 0.000001000.00000 56 D10 -0.01111 0.01055 0.000001000.00000 57 D11 -0.01537 -0.00991 0.000001000.00000 58 D12 0.00009 -0.00016 0.000001000.00000 59 D13 0.00423 0.02266 0.000001000.00000 60 D14 -0.00002 0.00219 0.000001000.00000 61 D15 0.01543 0.01194 0.000001000.00000 62 D16 0.05735 -0.05256 0.000001000.00000 63 D17 0.16635 -0.14527 0.000001000.00000 64 D18 -0.00506 0.06955 0.000001000.00000 65 D19 0.05585 -0.04360 0.000001000.00000 66 D20 0.16484 -0.13631 0.000001000.00000 67 D21 -0.00656 0.07851 0.000001000.00000 68 D22 -0.00067 0.00673 0.000001000.00000 69 D23 -0.00435 -0.01441 0.000001000.00000 70 D24 0.01118 -0.00483 0.000001000.00000 71 D25 -0.01156 0.01227 0.000001000.00000 72 D26 -0.01524 -0.00888 0.000001000.00000 73 D27 0.00029 0.00070 0.000001000.00000 74 D28 0.00368 0.02282 0.000001000.00000 75 D29 0.00000 0.00168 0.000001000.00000 76 D30 0.01553 0.01126 0.000001000.00000 77 D31 -0.05761 0.04508 0.000001000.00000 78 D32 -0.05595 0.04927 0.000001000.00000 79 D33 0.00490 -0.07255 0.000001000.00000 80 D34 0.00656 -0.06835 0.000001000.00000 81 D35 -0.16633 0.13216 0.000001000.00000 82 D36 -0.16467 0.13636 0.000001000.00000 83 D37 -0.05717 0.05266 0.000001000.00000 84 D38 0.00515 -0.05960 0.000001000.00000 85 D39 -0.16610 0.15717 0.000001000.00000 86 D40 -0.05573 0.04200 0.000001000.00000 87 D41 0.00660 -0.07026 0.000001000.00000 88 D42 -0.16465 0.14651 0.000001000.00000 RFO step: Lambda0=2.855957746D-08 Lambda=-1.23835363D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04763048 RMS(Int)= 0.00217137 Iteration 2 RMS(Cart)= 0.00240446 RMS(Int)= 0.00079861 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00079859 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60854 0.00037 0.00000 0.02014 0.02048 2.62902 R2 4.05835 0.00149 0.00000 -0.03038 -0.03036 4.02799 R3 2.02859 0.00017 0.00000 0.00093 0.00093 2.02952 R4 2.02994 -0.00005 0.00000 -0.00056 -0.00056 2.02938 R5 2.60813 0.00041 0.00000 0.02058 0.02093 2.62906 R6 2.03408 -0.00036 0.00000 -0.00045 -0.00045 2.03362 R7 4.05724 0.00150 0.00000 -0.03289 -0.03291 4.02433 R8 2.02849 0.00017 0.00000 0.00090 0.00090 2.02940 R9 2.03006 -0.00006 0.00000 -0.00071 -0.00071 2.02935 R10 2.61066 -0.00005 0.00000 -0.01508 -0.01545 2.59521 R11 2.02979 -0.00007 0.00000 0.00195 0.00195 2.03174 R12 2.02857 0.00022 0.00000 0.00084 0.00084 2.02940 R13 2.61015 -0.00011 0.00000 -0.01476 -0.01510 2.59505 R14 2.03416 -0.00056 0.00000 0.00125 0.00125 2.03541 R15 2.02986 -0.00006 0.00000 0.00181 0.00181 2.03167 R16 2.02843 0.00024 0.00000 0.00096 0.00096 2.02939 A1 1.78503 0.00043 0.00000 0.08047 0.08171 1.86674 A2 2.09215 -0.00024 0.00000 -0.00549 -0.00724 2.08491 A3 2.07412 0.00019 0.00000 -0.01714 -0.01753 2.05659 A4 1.75814 0.00062 0.00000 0.01099 0.00924 1.76738 A5 1.60227 -0.00077 0.00000 -0.03603 -0.03539 1.56688 A6 2.00755 -0.00012 0.00000 -0.00721 -0.00749 2.00006 A7 2.11279 0.00215 0.00000 -0.05098 -0.05242 2.06036 A8 2.05582 -0.00121 0.00000 0.01742 0.01759 2.07341 A9 2.05540 -0.00116 0.00000 0.01778 0.01801 2.07342 A10 1.78345 0.00048 0.00000 0.08238 0.08375 1.86720 A11 2.09390 -0.00019 0.00000 -0.00705 -0.00903 2.08487 A12 2.07238 0.00016 0.00000 -0.01595 -0.01620 2.05618 A13 1.75562 0.00059 0.00000 0.01347 0.01177 1.76739 A14 1.60482 -0.00075 0.00000 -0.04041 -0.03992 1.56490 A15 2.00832 -0.00015 0.00000 -0.00676 -0.00700 2.00133 A16 1.79256 0.00006 0.00000 -0.04570 -0.04510 1.74746 A17 1.59700 -0.00039 0.00000 0.04640 0.04620 1.64320 A18 1.75726 0.00063 0.00000 0.01157 0.01128 1.76854 A19 2.07247 -0.00008 0.00000 0.00778 0.00905 2.08152 A20 2.09231 0.00013 0.00000 0.00126 0.00044 2.09275 A21 2.00809 -0.00022 0.00000 -0.01349 -0.01397 1.99412 A22 2.10361 0.00288 0.00000 0.07566 0.07800 2.18161 A23 2.05927 -0.00152 0.00000 -0.03267 -0.03403 2.02524 A24 2.05875 -0.00146 0.00000 -0.03221 -0.03360 2.02515 A25 1.79051 0.00012 0.00000 -0.04439 -0.04388 1.74663 A26 1.60022 -0.00044 0.00000 0.04396 0.04389 1.64411 A27 1.75498 0.00056 0.00000 0.01234 0.01201 1.76699 A28 2.07094 -0.00011 0.00000 0.00995 0.01121 2.08215 A29 2.09343 0.00022 0.00000 0.00041 -0.00038 2.09305 A30 2.00912 -0.00026 0.00000 -0.01470 -0.01517 1.99395 D1 1.16876 -0.00190 0.00000 -0.10744 -0.10666 1.06211 D2 -1.60199 -0.00098 0.00000 -0.06417 -0.06412 -1.66611 D3 3.09156 -0.00094 0.00000 -0.04062 -0.03980 3.05176 D4 0.32080 -0.00002 0.00000 0.00265 0.00274 0.32354 D5 -0.55924 -0.00131 0.00000 -0.10720 -0.10645 -0.66569 D6 2.95318 -0.00039 0.00000 -0.06393 -0.06390 2.88928 D7 0.01574 -0.00034 0.00000 -0.03497 -0.03315 -0.01741 D8 -2.07653 -0.00013 0.00000 -0.05016 -0.04851 -2.12503 D9 2.18317 0.00016 0.00000 -0.04636 -0.04518 2.13799 D10 -2.14948 -0.00049 0.00000 -0.06353 -0.06352 -2.21301 D11 2.04144 -0.00028 0.00000 -0.07872 -0.07888 1.96256 D12 0.01795 0.00002 0.00000 -0.07492 -0.07556 -0.05761 D13 2.11096 -0.00028 0.00000 -0.04940 -0.04900 2.06197 D14 0.01870 -0.00007 0.00000 -0.06458 -0.06436 -0.04565 D15 -2.00479 0.00023 0.00000 -0.06078 -0.06103 -2.06582 D16 -1.18091 0.00196 0.00000 0.11314 0.11249 -1.06842 D17 -3.10027 0.00097 0.00000 0.04259 0.04187 -3.05840 D18 0.54864 0.00140 0.00000 0.10913 0.10848 0.65712 D19 1.58993 0.00103 0.00000 0.06981 0.06987 1.65980 D20 -0.32943 0.00005 0.00000 -0.00074 -0.00076 -0.33019 D21 -2.96371 0.00048 0.00000 0.06579 0.06585 -2.89785 D22 0.00987 0.00020 0.00000 0.02130 0.01941 0.02927 D23 2.10316 0.00001 0.00000 0.03483 0.03301 2.13617 D24 -2.15803 -0.00022 0.00000 0.03272 0.03139 -2.12664 D25 2.17542 0.00039 0.00000 0.04947 0.04963 2.22504 D26 -2.01447 0.00021 0.00000 0.06300 0.06323 -1.95124 D27 0.00753 -0.00002 0.00000 0.06088 0.06161 0.06913 D28 -2.08398 0.00015 0.00000 0.03521 0.03492 -2.04907 D29 0.00931 -0.00003 0.00000 0.04873 0.04853 0.05784 D30 2.03131 -0.00027 0.00000 0.04662 0.04690 2.07821 D31 1.16332 -0.00161 0.00000 0.02789 0.02775 1.19107 D32 -1.60116 -0.00100 0.00000 0.00379 0.00368 -1.59748 D33 -0.56239 -0.00116 0.00000 -0.00247 -0.00266 -0.56505 D34 2.95632 -0.00054 0.00000 -0.02657 -0.02673 2.92959 D35 3.09032 -0.00074 0.00000 0.01096 0.01092 3.10124 D36 0.32585 -0.00012 0.00000 -0.01314 -0.01315 0.31270 D37 -1.17528 0.00166 0.00000 -0.02110 -0.02110 -1.19637 D38 0.55255 0.00118 0.00000 0.00783 0.00795 0.56050 D39 -3.09854 0.00079 0.00000 -0.00568 -0.00568 -3.10422 D40 1.58931 0.00104 0.00000 0.00289 0.00288 1.59219 D41 -2.96605 0.00055 0.00000 0.03181 0.03193 -2.93412 D42 -0.33395 0.00016 0.00000 0.01830 0.01830 -0.31565 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.262220 0.001800 NO RMS Displacement 0.047910 0.001200 NO Predicted change in Energy=-7.166404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.201598 -0.588254 2.006736 2 6 0 -0.564610 0.515079 2.368776 3 6 0 -1.915009 0.512016 2.034172 4 6 0 -2.029328 0.407036 -0.089749 5 6 0 -0.693329 0.338386 -0.400267 6 6 0 0.126940 -0.726429 -0.118991 7 1 0 1.261587 -0.574610 2.178961 8 1 0 -0.072076 1.458586 2.527830 9 1 0 -0.201226 1.279086 -0.582052 10 1 0 -0.282661 -1.720458 -0.118956 11 1 0 1.170376 -0.679439 -0.368610 12 1 0 -0.250915 -1.559287 2.081532 13 1 0 -2.510418 1.383250 2.233482 14 1 0 -2.445981 -0.418918 2.102417 15 1 0 -2.616278 -0.493761 -0.091613 16 1 0 -2.586404 1.297027 -0.315301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391219 0.000000 3 C 2.385660 1.391240 0.000000 4 C 3.219143 2.863812 2.129584 0.000000 5 C 2.730058 2.777658 2.729311 1.373328 0.000000 6 C 2.131521 2.865060 3.215496 2.436204 1.373240 7 H 1.073976 2.135051 3.360429 4.115919 3.362688 8 H 2.129786 1.076148 2.129811 3.433411 3.196022 9 H 3.217305 3.069714 3.220261 2.084417 1.077093 10 H 2.456615 3.356476 3.504920 2.752804 2.118165 11 H 2.566927 3.454031 4.088096 3.390619 2.123761 12 H 1.073903 2.117524 2.657395 3.426899 3.155347 13 H 3.360546 2.134993 1.073911 2.565510 3.366034 14 H 2.654713 2.117275 1.073884 2.379368 3.147812 15 H 3.514601 3.358663 2.454043 1.075151 2.117893 16 H 4.088898 3.450125 2.566522 1.073914 2.123663 6 7 8 9 10 6 C 0.000000 7 H 2.567305 0.000000 8 H 3.437959 2.456471 0.000000 9 H 2.084277 3.633071 3.117735 0.000000 10 H 1.075112 2.996346 4.141998 3.036175 0.000000 11 H 1.073907 2.551358 3.808438 2.400556 1.804817 12 H 2.383008 1.807414 3.055933 3.892752 2.206610 13 H 4.115887 4.250200 2.457199 3.642863 4.486632 14 H 3.413083 3.711624 3.056374 3.889540 3.362805 15 H 2.753204 4.494427 4.140786 3.035786 2.636532 16 H 3.390449 4.952918 3.798861 2.400115 3.801447 11 12 13 14 15 11 H 0.000000 12 H 2.966041 0.000000 13 H 4.957198 3.713080 0.000000 14 H 4.387696 2.473700 1.808076 0.000000 15 H 3.801309 3.384205 2.990058 2.201902 0.000000 16 H 4.245309 4.399755 2.551373 2.968088 1.804952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.047623 -1.188645 -0.193028 2 6 0 -1.443418 0.007807 0.396326 3 6 0 -1.034196 1.196970 -0.198634 4 6 0 1.094882 1.213673 -0.155343 5 6 0 1.334032 -0.006887 0.426955 6 6 0 1.083382 -1.222499 -0.160625 7 1 0 -1.279586 -2.118388 0.291942 8 1 0 -1.696354 0.011679 1.442319 9 1 0 1.420763 -0.009694 1.500546 10 1 0 1.176810 -1.320574 -1.227170 11 1 0 1.270100 -2.129244 0.383641 12 1 0 -1.027873 -1.236781 -1.265670 13 1 0 -1.261055 2.131752 0.278862 14 1 0 -1.006363 1.236818 -1.271418 15 1 0 1.193542 1.315898 -1.221066 16 1 0 1.287665 2.116016 0.394113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5442370 3.7737842 2.3865256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0590729735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.000196 0.015813 -0.000198 Ang= 1.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. 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(RHF) = -231.600640249 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001766737 0.002599861 0.008175255 2 6 -0.004539104 -0.008619881 -0.014550329 3 6 0.001274820 0.002834405 0.007983219 4 6 -0.003002985 -0.003455894 0.004866472 5 6 0.005269293 0.009940003 -0.013303251 6 6 -0.001066376 -0.004295420 0.004648146 7 1 0.000490358 -0.000700504 -0.000197155 8 1 -0.000420381 -0.000754518 -0.000116477 9 1 0.000250833 0.000454083 -0.000474836 10 1 -0.000393494 0.000181624 0.001205395 11 1 -0.000230720 0.001520005 0.000460565 12 1 0.000469474 -0.000389183 -0.000210177 13 1 -0.000945924 -0.000007168 -0.000258750 14 1 -0.000658730 0.000234699 0.000201107 15 1 0.000362526 -0.000172514 0.001199060 16 1 0.001373673 0.000630400 0.000371756 ------------------------------------------------------------------- Cartesian Forces: Max 0.014550329 RMS 0.004228563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006177401 RMS 0.002011958 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09002 0.00756 0.01330 0.01890 0.02021 Eigenvalues --- 0.03291 0.03484 0.03599 0.03679 0.03727 Eigenvalues --- 0.04358 0.04906 0.05137 0.05790 0.05972 Eigenvalues --- 0.06017 0.06448 0.06924 0.06952 0.07163 Eigenvalues --- 0.07286 0.07848 0.12670 0.13496 0.14058 Eigenvalues --- 0.15382 0.21123 0.21767 0.39968 0.40324 Eigenvalues --- 0.40579 0.40611 0.40718 0.40772 0.40891 Eigenvalues --- 0.41078 0.41140 0.41189 0.43862 0.51554 Eigenvalues --- 0.54571 0.679861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R10 1 0.55521 -0.55254 0.15661 -0.15383 0.15304 R13 R5 D42 D17 D36 1 -0.15263 0.15168 0.14667 -0.14217 0.13617 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05419 -0.15383 0.00015 -0.09002 2 R2 -0.58323 0.55521 -0.00001 0.00756 3 R3 0.00408 0.00241 -0.00223 0.01330 4 R4 0.00299 0.00110 0.00000 0.01890 5 R5 -0.05417 0.15168 -0.00247 0.02021 6 R6 -0.00001 0.00011 0.00012 0.03291 7 R7 0.58271 -0.55254 0.00290 0.03484 8 R8 -0.00411 -0.00221 -0.00086 0.03599 9 R9 -0.00303 -0.00157 0.00051 0.03679 10 R10 -0.05232 0.15304 0.00066 0.03727 11 R11 -0.00302 -0.00145 -0.00131 0.04358 12 R12 -0.00411 -0.00261 -0.00897 0.04906 13 R13 0.05217 -0.15263 -0.00003 0.05137 14 R14 -0.00001 -0.00008 0.00096 0.05790 15 R15 0.00299 0.00181 -0.00018 0.05972 16 R16 0.00408 0.00233 -0.00010 0.06017 17 A1 0.11180 -0.09243 0.00564 0.06448 18 A2 -0.05086 0.04275 -0.00051 0.06924 19 A3 -0.01516 0.05606 -0.00053 0.06952 20 A4 0.04215 -0.02622 0.00012 0.07163 21 A5 0.00060 -0.07971 -0.00017 0.07286 22 A6 -0.02176 0.01078 0.00173 0.07848 23 A7 -0.00047 0.00095 0.00017 0.12670 24 A8 -0.00535 0.01626 0.00059 0.13496 25 A9 0.00575 -0.01531 -0.01278 0.14058 26 A10 -0.11142 0.09195 -0.00019 0.15382 27 A11 0.05104 -0.04737 -0.00103 0.21123 28 A12 0.01478 -0.05252 0.00106 0.21767 29 A13 -0.04227 0.04000 -0.00137 0.39968 30 A14 -0.00092 0.07101 0.00002 0.40324 31 A15 0.02168 -0.01204 0.00155 0.40579 32 A16 -0.10833 0.09930 0.00025 0.40611 33 A17 -0.00094 0.06160 0.00013 0.40718 34 A18 -0.04315 0.02764 0.00000 0.40772 35 A19 0.01648 -0.05380 -0.00046 0.40891 36 A20 0.03999 -0.03256 0.00002 0.41078 37 A21 0.02171 -0.00931 0.00010 0.41140 38 A22 0.00042 -0.00035 -0.00004 0.41189 39 A23 0.00744 -0.01644 0.00007 0.43862 40 A24 -0.00790 0.01470 -0.00008 0.51554 41 A25 0.10858 -0.09661 -0.00667 0.54571 42 A26 0.00055 -0.05743 0.00128 0.67986 43 A27 0.04318 -0.04571 0.000001000.00000 44 A28 -0.01619 0.05193 0.000001000.00000 45 A29 -0.04003 0.03809 0.000001000.00000 46 A30 -0.02166 0.01077 0.000001000.00000 47 D1 0.05404 -0.04784 0.000001000.00000 48 D2 0.05283 -0.04904 0.000001000.00000 49 D3 0.16290 -0.12631 0.000001000.00000 50 D4 0.16169 -0.12751 0.000001000.00000 51 D5 -0.00589 0.07944 0.000001000.00000 52 D6 -0.00710 0.07824 0.000001000.00000 53 D7 0.00159 0.00424 0.000001000.00000 54 D8 -0.00258 -0.01658 0.000001000.00000 55 D9 0.01203 -0.00491 0.000001000.00000 56 D10 -0.01415 0.01196 0.000001000.00000 57 D11 -0.01831 -0.00886 0.000001000.00000 58 D12 -0.00371 0.00282 0.000001000.00000 59 D13 0.00425 0.02063 0.000001000.00000 60 D14 0.00008 -0.00019 0.000001000.00000 61 D15 0.01469 0.01148 0.000001000.00000 62 D16 0.05465 -0.04900 0.000001000.00000 63 D17 0.16329 -0.14217 0.000001000.00000 64 D18 -0.00546 0.06887 0.000001000.00000 65 D19 0.05319 -0.04019 0.000001000.00000 66 D20 0.16182 -0.13336 0.000001000.00000 67 D21 -0.00692 0.07769 0.000001000.00000 68 D22 0.00110 0.00578 0.000001000.00000 69 D23 -0.00274 -0.01547 0.000001000.00000 70 D24 0.01184 -0.00434 0.000001000.00000 71 D25 -0.01437 0.01521 0.000001000.00000 72 D26 -0.01821 -0.00604 0.000001000.00000 73 D27 -0.00363 0.00509 0.000001000.00000 74 D28 0.00394 0.02179 0.000001000.00000 75 D29 0.00011 0.00054 0.000001000.00000 76 D30 0.01469 0.01166 0.000001000.00000 77 D31 -0.05696 0.04409 0.000001000.00000 78 D32 -0.05540 0.04844 0.000001000.00000 79 D33 0.00481 -0.07320 0.000001000.00000 80 D34 0.00638 -0.06885 0.000001000.00000 81 D35 -0.16675 0.13183 0.000001000.00000 82 D36 -0.16519 0.13617 0.000001000.00000 83 D37 -0.05625 0.05086 0.000001000.00000 84 D38 0.00539 -0.06054 0.000001000.00000 85 D39 -0.16622 0.15661 0.000001000.00000 86 D40 -0.05506 0.04091 0.000001000.00000 87 D41 0.00659 -0.07049 0.000001000.00000 88 D42 -0.16502 0.14667 0.000001000.00000 RFO step: Lambda0=2.565500667D-07 Lambda=-4.09975587D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03601311 RMS(Int)= 0.00144065 Iteration 2 RMS(Cart)= 0.00150455 RMS(Int)= 0.00041064 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00041064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62902 -0.00353 0.00000 -0.01697 -0.01697 2.61205 R2 4.02799 0.00030 0.00000 0.00006 0.00004 4.02803 R3 2.02952 0.00044 0.00000 -0.00023 -0.00023 2.02929 R4 2.02938 0.00014 0.00000 0.00174 0.00174 2.03112 R5 2.62906 -0.00346 0.00000 -0.01736 -0.01733 2.61173 R6 2.03362 -0.00087 0.00000 0.00105 0.00105 2.03467 R7 4.02433 0.00031 0.00000 0.00352 0.00354 4.02787 R8 2.02940 0.00047 0.00000 -0.00008 -0.00008 2.02932 R9 2.02935 0.00014 0.00000 0.00166 0.00166 2.03101 R10 2.59521 0.00455 0.00000 0.01646 0.01644 2.61165 R11 2.03174 -0.00006 0.00000 -0.00159 -0.00159 2.03015 R12 2.02940 -0.00027 0.00000 0.00035 0.00035 2.02976 R13 2.59505 0.00427 0.00000 0.01651 0.01650 2.61155 R14 2.03541 0.00059 0.00000 -0.00038 -0.00038 2.03504 R15 2.03167 -0.00002 0.00000 -0.00163 -0.00163 2.03004 R16 2.02939 -0.00026 0.00000 0.00033 0.00033 2.02972 A1 1.86674 -0.00316 0.00000 -0.05816 -0.05707 1.80968 A2 2.08491 0.00265 0.00000 0.01391 0.01310 2.09801 A3 2.05659 -0.00127 0.00000 0.00483 0.00524 2.06183 A4 1.76738 -0.00025 0.00000 -0.00027 -0.00087 1.76651 A5 1.56688 0.00204 0.00000 0.03623 0.03619 1.60307 A6 2.00006 -0.00068 0.00000 -0.00452 -0.00469 1.99538 A7 2.06036 0.00618 0.00000 0.05946 0.05964 2.12000 A8 2.07341 -0.00254 0.00000 -0.02121 -0.02177 2.05164 A9 2.07342 -0.00249 0.00000 -0.02141 -0.02199 2.05143 A10 1.86720 -0.00322 0.00000 -0.05972 -0.05863 1.80857 A11 2.08487 0.00272 0.00000 0.01352 0.01265 2.09752 A12 2.05618 -0.00136 0.00000 0.00575 0.00625 2.06244 A13 1.76739 -0.00025 0.00000 -0.00064 -0.00131 1.76608 A14 1.56490 0.00224 0.00000 0.03861 0.03864 1.60354 A15 2.00133 -0.00075 0.00000 -0.00524 -0.00541 1.99591 A16 1.74746 0.00232 0.00000 0.05353 0.05456 1.80202 A17 1.64320 -0.00273 0.00000 -0.04158 -0.04167 1.60153 A18 1.76854 0.00030 0.00000 0.00103 0.00047 1.76901 A19 2.08152 0.00204 0.00000 -0.00255 -0.00202 2.07950 A20 2.09275 -0.00287 0.00000 -0.01166 -0.01233 2.08042 A21 1.99412 0.00090 0.00000 0.00618 0.00604 2.00015 A22 2.18161 -0.00459 0.00000 -0.05515 -0.05477 2.12684 A23 2.02524 0.00192 0.00000 0.02203 0.02152 2.04677 A24 2.02515 0.00191 0.00000 0.02201 0.02153 2.04668 A25 1.74663 0.00228 0.00000 0.05313 0.05420 1.80083 A26 1.64411 -0.00274 0.00000 -0.04192 -0.04207 1.60204 A27 1.76699 0.00030 0.00000 0.00280 0.00232 1.76931 A28 2.08215 0.00200 0.00000 -0.00258 -0.00205 2.08010 A29 2.09305 -0.00283 0.00000 -0.01252 -0.01326 2.07979 A30 1.99395 0.00093 0.00000 0.00662 0.00651 2.00046 D1 1.06211 0.00271 0.00000 0.06066 0.06108 1.12319 D2 -1.66611 0.00032 0.00000 0.02219 0.02230 -1.64381 D3 3.05176 0.00156 0.00000 0.02460 0.02488 3.07663 D4 0.32354 -0.00083 0.00000 -0.01388 -0.01391 0.30963 D5 -0.66569 0.00262 0.00000 0.04930 0.04940 -0.61629 D6 2.88928 0.00023 0.00000 0.01083 0.01061 2.89989 D7 -0.01741 0.00340 0.00000 0.01976 0.01981 0.00240 D8 -2.12503 0.00159 0.00000 0.02277 0.02339 -2.10164 D9 2.13799 0.00127 0.00000 0.02616 0.02671 2.16470 D10 -2.21301 0.00197 0.00000 0.03106 0.03055 -2.18246 D11 1.96256 0.00016 0.00000 0.03407 0.03413 1.99669 D12 -0.05761 -0.00016 0.00000 0.03746 0.03745 -0.02015 D13 2.06197 0.00224 0.00000 0.02782 0.02726 2.08923 D14 -0.04565 0.00043 0.00000 0.03083 0.03085 -0.01481 D15 -2.06582 0.00011 0.00000 0.03422 0.03416 -2.03165 D16 -1.06842 -0.00264 0.00000 -0.05748 -0.05795 -1.12636 D17 -3.05840 -0.00148 0.00000 -0.01953 -0.01982 -3.07822 D18 0.65712 -0.00235 0.00000 -0.04376 -0.04389 0.61323 D19 1.65980 -0.00026 0.00000 -0.01896 -0.01911 1.64068 D20 -0.33019 0.00090 0.00000 0.01900 0.01901 -0.31118 D21 -2.89785 0.00003 0.00000 -0.00524 -0.00506 -2.90291 D22 0.02927 -0.00346 0.00000 -0.02430 -0.02438 0.00489 D23 2.13617 -0.00159 0.00000 -0.02717 -0.02781 2.10836 D24 -2.12664 -0.00131 0.00000 -0.03129 -0.03182 -2.15845 D25 2.22504 -0.00197 0.00000 -0.03698 -0.03648 2.18856 D26 -1.95124 -0.00011 0.00000 -0.03985 -0.03991 -1.99115 D27 0.06913 0.00018 0.00000 -0.04397 -0.04392 0.02522 D28 -2.04907 -0.00228 0.00000 -0.03401 -0.03345 -2.08252 D29 0.05784 -0.00041 0.00000 -0.03688 -0.03688 0.02095 D30 2.07821 -0.00012 0.00000 -0.04100 -0.04089 2.03732 D31 1.19107 -0.00269 0.00000 -0.06079 -0.06028 1.13079 D32 -1.59748 -0.00068 0.00000 -0.02961 -0.02938 -1.62686 D33 -0.56505 -0.00145 0.00000 -0.04323 -0.04319 -0.60824 D34 2.92959 0.00055 0.00000 -0.01205 -0.01228 2.91731 D35 3.10124 -0.00189 0.00000 -0.02810 -0.02782 3.07342 D36 0.31270 0.00012 0.00000 0.00309 0.00308 0.31578 D37 -1.19637 0.00274 0.00000 0.06289 0.06246 -1.13391 D38 0.56050 0.00146 0.00000 0.04472 0.04471 0.60521 D39 -3.10422 0.00195 0.00000 0.02865 0.02842 -3.07580 D40 1.59219 0.00074 0.00000 0.03171 0.03156 1.62375 D41 -2.93412 -0.00055 0.00000 0.01354 0.01381 -2.92032 D42 -0.31565 -0.00005 0.00000 -0.00253 -0.00248 -0.31814 Item Value Threshold Converged? Maximum Force 0.006177 0.000450 NO RMS Force 0.002012 0.000300 NO Maximum Displacement 0.145179 0.001800 NO RMS Displacement 0.036044 0.001200 NO Predicted change in Energy=-2.205639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202638 -0.613369 2.020044 2 6 0 -0.582669 0.481366 2.328960 3 6 0 -1.936043 0.500321 2.049448 4 6 0 -2.010233 0.419504 -0.079183 5 6 0 -0.677311 0.369574 -0.440879 6 6 0 0.129089 -0.702339 -0.108369 7 1 0 1.262329 -0.583710 2.191320 8 1 0 -0.087698 1.428800 2.458023 9 1 0 -0.189824 1.304740 -0.658878 10 1 0 -0.294443 -1.689325 -0.086083 11 1 0 1.173236 -0.669051 -0.357978 12 1 0 -0.233318 -1.591613 2.110737 13 1 0 -2.515303 1.383212 2.244776 14 1 0 -2.485482 -0.419059 2.138738 15 1 0 -2.581031 -0.490373 -0.057796 16 1 0 -2.581670 1.300628 -0.304513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382238 0.000000 3 C 2.411458 1.382067 0.000000 4 C 3.220307 2.800164 2.131456 0.000000 5 C 2.792245 2.773709 2.793427 1.382027 0.000000 6 C 2.131541 2.801487 3.219835 2.415798 1.381970 7 H 1.073853 2.134795 3.380064 4.107466 3.405793 8 H 2.108691 1.076701 2.108408 3.339495 3.142170 9 H 3.318101 3.124011 3.321355 2.105606 1.076894 10 H 2.416721 3.259970 3.471296 2.718666 2.124038 11 H 2.569076 3.409736 4.102530 3.375967 2.123709 12 H 1.074822 2.113506 2.698003 3.463780 3.248712 13 H 3.379948 2.134359 1.073867 2.566050 3.408581 14 H 2.697747 2.113681 1.074763 2.418310 3.247438 15 H 3.475825 3.261032 2.416187 1.074311 2.123773 16 H 4.101137 3.406226 2.568747 1.074101 2.124157 6 7 8 9 10 6 C 0.000000 7 H 2.566491 0.000000 8 H 3.342921 2.438012 0.000000 9 H 2.105501 3.714649 3.121040 0.000000 10 H 1.074252 2.971950 4.029630 3.050159 0.000000 11 H 1.074084 2.552281 3.731058 2.417504 1.808029 12 H 2.417970 1.805359 3.043798 4.007683 2.199842 13 H 4.108482 4.259360 2.437379 3.720916 4.450349 14 H 3.459150 3.751795 3.043993 4.008514 3.371062 15 H 2.718867 4.454059 4.028557 3.049852 2.582009 16 H 3.376176 4.955425 3.723967 2.417957 3.770801 11 12 13 14 15 11 H 0.000000 12 H 2.987318 0.000000 13 H 4.958975 3.751667 0.000000 14 H 4.436475 2.539274 1.805634 0.000000 15 H 3.770485 3.380388 2.969255 2.199768 0.000000 16 H 4.240497 4.439961 2.551490 2.989324 1.807915 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.062208 -1.207571 -0.176318 2 6 0 -1.389134 -0.001387 0.414293 3 6 0 -1.065948 1.203882 -0.179834 4 6 0 1.065497 1.209711 -0.176421 5 6 0 1.384573 0.001448 0.413740 6 6 0 1.069330 -1.206082 -0.179839 7 1 0 -1.269553 -2.131191 0.330726 8 1 0 -1.572881 0.000024 1.475198 9 1 0 1.548157 0.000142 1.478136 10 1 0 1.101175 -1.287522 -1.250525 11 1 0 1.282659 -2.118695 0.344838 12 1 0 -1.098619 -1.273228 -1.248515 13 1 0 -1.277667 2.128156 0.324232 14 1 0 -1.099589 1.266043 -1.252271 15 1 0 1.099988 1.294484 -1.246827 16 1 0 1.273672 2.121788 0.351284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5325597 3.7768734 2.3867088 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9844800574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.000110 -0.014153 -0.003165 Ang= -1.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602712435 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001546170 -0.001541065 0.001429849 2 6 0.001201990 0.002026754 0.000321414 3 6 -0.000275185 -0.001986809 0.001348212 4 6 0.000427282 0.000640094 -0.000688276 5 6 -0.000521877 -0.000779061 -0.000080635 6 6 0.000335774 0.000926411 -0.000644998 7 1 -0.000042717 0.001146450 0.000058368 8 1 -0.000040398 -0.000070149 -0.000370136 9 1 -0.000206773 -0.000412276 -0.000414748 10 1 -0.000425939 0.000228060 -0.000046877 11 1 0.000228476 -0.000362207 0.000574588 12 1 0.000342908 -0.000291337 -0.001035840 13 1 0.000906294 0.000578847 0.000008017 14 1 -0.000456298 0.000107187 -0.000957661 15 1 0.000421075 -0.000180305 0.000002488 16 1 -0.000348443 -0.000030594 0.000496235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026754 RMS 0.000769058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951219 RMS 0.000344625 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09005 0.00747 0.01163 0.01866 0.01954 Eigenvalues --- 0.03288 0.03408 0.03630 0.03690 0.03730 Eigenvalues --- 0.04420 0.05038 0.05215 0.05787 0.05987 Eigenvalues --- 0.06009 0.06518 0.06975 0.07065 0.07231 Eigenvalues --- 0.07239 0.07858 0.12762 0.13523 0.14680 Eigenvalues --- 0.15400 0.21229 0.21728 0.39974 0.40324 Eigenvalues --- 0.40586 0.40611 0.40718 0.40772 0.40889 Eigenvalues --- 0.41078 0.41141 0.41189 0.43878 0.51570 Eigenvalues --- 0.54591 0.680151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R10 1 0.55503 -0.55266 0.15543 -0.15354 0.15354 R13 R5 D42 D17 D20 1 -0.15297 0.15120 0.14515 -0.14358 -0.13498 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05311 -0.15354 0.00003 -0.09005 2 R2 -0.58299 0.55503 -0.00024 0.00747 3 R3 0.00409 0.00240 0.00136 0.01163 4 R4 0.00301 0.00111 0.00002 0.01866 5 R5 -0.05302 0.15120 0.00038 0.01954 6 R6 0.00000 0.00014 0.00011 0.03288 7 R7 0.58302 -0.55266 -0.00044 0.03408 8 R8 -0.00409 -0.00221 -0.00028 0.03630 9 R9 -0.00301 -0.00155 0.00005 0.03690 10 R10 -0.05334 0.15354 0.00011 0.03730 11 R11 -0.00301 -0.00145 0.00062 0.04420 12 R12 -0.00409 -0.00260 -0.00019 0.05038 13 R13 0.05325 -0.15297 0.00028 0.05215 14 R14 0.00000 -0.00005 -0.00026 0.05787 15 R15 0.00301 0.00181 -0.00001 0.05987 16 R16 0.00409 0.00234 0.00000 0.06009 17 A1 0.10975 -0.09084 0.00009 0.06518 18 A2 -0.04567 0.03879 -0.00009 0.06975 19 A3 -0.01567 0.05422 -0.00089 0.07065 20 A4 0.04213 -0.02590 -0.00045 0.07231 21 A5 0.00129 -0.07923 -0.00015 0.07239 22 A6 -0.02165 0.01051 0.00090 0.07858 23 A7 -0.00018 0.00110 0.00005 0.12762 24 A8 -0.00673 0.01667 0.00003 0.13523 25 A9 0.00692 -0.01604 0.00164 0.14680 26 A10 -0.10970 0.09000 0.00041 0.15400 27 A11 0.04564 -0.04253 0.00131 0.21229 28 A12 0.01549 -0.05118 0.00016 0.21728 29 A13 -0.04228 0.03977 0.00025 0.39974 30 A14 -0.00120 0.07097 0.00001 0.40324 31 A15 0.02163 -0.01219 -0.00025 0.40586 32 A16 -0.11010 0.10127 -0.00003 0.40611 33 A17 0.00010 0.06140 0.00016 0.40718 34 A18 -0.04362 0.02791 0.00004 0.40772 35 A19 0.01523 -0.05429 -0.00030 0.40889 36 A20 0.04482 -0.03652 -0.00003 0.41078 37 A21 0.02132 -0.00893 -0.00006 0.41141 38 A22 0.00019 -0.00028 0.00000 0.41189 39 A23 0.00658 -0.01610 0.00003 0.43878 40 A24 -0.00677 0.01402 0.00005 0.51570 41 A25 0.11000 -0.09801 0.00023 0.54591 42 A26 -0.00014 -0.05756 -0.00087 0.68015 43 A27 0.04377 -0.04599 0.000001000.00000 44 A28 -0.01508 0.05255 0.000001000.00000 45 A29 -0.04486 0.04234 0.000001000.00000 46 A30 -0.02133 0.01019 0.000001000.00000 47 D1 0.05523 -0.04819 0.000001000.00000 48 D2 0.05378 -0.05007 0.000001000.00000 49 D3 0.16523 -0.12744 0.000001000.00000 50 D4 0.16379 -0.12933 0.000001000.00000 51 D5 -0.00508 0.08028 0.000001000.00000 52 D6 -0.00653 0.07839 0.000001000.00000 53 D7 0.00032 0.00498 0.000001000.00000 54 D8 -0.00314 -0.01595 0.000001000.00000 55 D9 0.01310 -0.00672 0.000001000.00000 56 D10 -0.01292 0.01091 0.000001000.00000 57 D11 -0.01638 -0.01002 0.000001000.00000 58 D12 -0.00014 -0.00079 0.000001000.00000 59 D13 0.00358 0.02203 0.000001000.00000 60 D14 0.00013 0.00110 0.000001000.00000 61 D15 0.01637 0.01033 0.000001000.00000 62 D16 0.05512 -0.04944 0.000001000.00000 63 D17 0.16513 -0.14358 0.000001000.00000 64 D18 -0.00520 0.06991 0.000001000.00000 65 D19 0.05376 -0.04084 0.000001000.00000 66 D20 0.16377 -0.13498 0.000001000.00000 67 D21 -0.00655 0.07850 0.000001000.00000 68 D22 0.00000 0.00634 0.000001000.00000 69 D23 -0.00331 -0.01468 0.000001000.00000 70 D24 0.01296 -0.00567 0.000001000.00000 71 D25 -0.01304 0.01361 0.000001000.00000 72 D26 -0.01636 -0.00740 0.000001000.00000 73 D27 -0.00008 0.00161 0.000001000.00000 74 D28 0.00342 0.02287 0.000001000.00000 75 D29 0.00011 0.00186 0.000001000.00000 76 D30 0.01638 0.01087 0.000001000.00000 77 D31 -0.05571 0.04339 0.000001000.00000 78 D32 -0.05429 0.04739 0.000001000.00000 79 D33 0.00578 -0.07306 0.000001000.00000 80 D34 0.00719 -0.06906 0.000001000.00000 81 D35 -0.16478 0.13082 0.000001000.00000 82 D36 -0.16337 0.13482 0.000001000.00000 83 D37 -0.05568 0.05075 0.000001000.00000 84 D38 0.00583 -0.05984 0.000001000.00000 85 D39 -0.16472 0.15543 0.000001000.00000 86 D40 -0.05432 0.04047 0.000001000.00000 87 D41 0.00719 -0.07012 0.000001000.00000 88 D42 -0.16335 0.14515 0.000001000.00000 RFO step: Lambda0=9.267265247D-09 Lambda=-2.46351198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01185909 RMS(Int)= 0.00012554 Iteration 2 RMS(Cart)= 0.00012117 RMS(Int)= 0.00003411 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61205 -0.00020 0.00000 -0.00108 -0.00110 2.61095 R2 4.02803 0.00038 0.00000 -0.00499 -0.00499 4.02304 R3 2.02929 0.00000 0.00000 0.00078 0.00078 2.03007 R4 2.03112 0.00004 0.00000 -0.00083 -0.00083 2.03029 R5 2.61173 -0.00010 0.00000 -0.00092 -0.00095 2.61078 R6 2.03467 -0.00012 0.00000 -0.00055 -0.00055 2.03412 R7 4.02787 0.00042 0.00000 -0.00369 -0.00369 4.02417 R8 2.02932 -0.00001 0.00000 0.00072 0.00072 2.03004 R9 2.03101 0.00006 0.00000 -0.00084 -0.00084 2.03016 R10 2.61165 -0.00049 0.00000 0.00125 0.00127 2.61293 R11 2.03015 -0.00007 0.00000 0.00029 0.00029 2.03044 R12 2.02976 0.00006 0.00000 -0.00034 -0.00034 2.02942 R13 2.61155 -0.00045 0.00000 0.00162 0.00164 2.61319 R14 2.03504 -0.00037 0.00000 -0.00082 -0.00082 2.03421 R15 2.03004 -0.00004 0.00000 0.00035 0.00035 2.03039 R16 2.02972 0.00008 0.00000 -0.00028 -0.00028 2.02944 A1 1.80968 0.00031 0.00000 -0.00251 -0.00251 1.80717 A2 2.09801 -0.00077 0.00000 -0.01606 -0.01608 2.08193 A3 2.06183 0.00071 0.00000 0.01766 0.01767 2.07949 A4 1.76651 0.00011 0.00000 0.00520 0.00517 1.77168 A5 1.60307 -0.00080 0.00000 -0.01217 -0.01212 1.59095 A6 1.99538 0.00030 0.00000 0.00427 0.00428 1.99965 A7 2.12000 -0.00095 0.00000 0.00171 0.00176 2.12177 A8 2.05164 0.00044 0.00000 -0.00195 -0.00198 2.04965 A9 2.05143 0.00046 0.00000 -0.00159 -0.00162 2.04980 A10 1.80857 0.00042 0.00000 -0.00169 -0.00170 1.80687 A11 2.09752 -0.00070 0.00000 -0.01624 -0.01626 2.08126 A12 2.06244 0.00062 0.00000 0.01743 0.01744 2.07987 A13 1.76608 0.00003 0.00000 0.00496 0.00493 1.77102 A14 1.60354 -0.00079 0.00000 -0.01244 -0.01240 1.59114 A15 1.99591 0.00028 0.00000 0.00450 0.00451 2.00042 A16 1.80202 0.00005 0.00000 0.00957 0.00963 1.81165 A17 1.60153 -0.00016 0.00000 0.00113 0.00116 1.60269 A18 1.76901 -0.00019 0.00000 -0.00813 -0.00825 1.76077 A19 2.07950 -0.00020 0.00000 -0.01269 -0.01271 2.06679 A20 2.08042 0.00029 0.00000 0.01292 0.01294 2.09336 A21 2.00015 0.00005 0.00000 -0.00259 -0.00259 1.99756 A22 2.12684 -0.00009 0.00000 -0.01025 -0.01027 2.11658 A23 2.04677 0.00003 0.00000 0.00485 0.00487 2.05163 A24 2.04668 0.00001 0.00000 0.00488 0.00489 2.05157 A25 1.80083 0.00018 0.00000 0.01086 0.01093 1.81176 A26 1.60204 -0.00016 0.00000 0.00025 0.00029 1.60233 A27 1.76931 -0.00031 0.00000 -0.00787 -0.00799 1.76132 A28 2.08010 -0.00030 0.00000 -0.01272 -0.01274 2.06736 A29 2.07979 0.00037 0.00000 0.01256 0.01258 2.09236 A30 2.00046 0.00005 0.00000 -0.00258 -0.00258 1.99788 D1 1.12319 -0.00007 0.00000 0.00185 0.00179 1.12498 D2 -1.64381 -0.00002 0.00000 0.00769 0.00765 -1.63617 D3 3.07663 -0.00009 0.00000 -0.00141 -0.00140 3.07523 D4 0.30963 -0.00005 0.00000 0.00444 0.00445 0.31408 D5 -0.61629 0.00046 0.00000 0.01174 0.01175 -0.60454 D6 2.89989 0.00050 0.00000 0.01758 0.01760 2.91750 D7 0.00240 -0.00050 0.00000 -0.00113 -0.00118 0.00122 D8 -2.10164 -0.00018 0.00000 0.01015 0.01011 -2.09153 D9 2.16470 -0.00015 0.00000 0.01377 0.01371 2.17842 D10 -2.18246 0.00018 0.00000 0.01545 0.01544 -2.16702 D11 1.99669 0.00051 0.00000 0.02673 0.02672 2.02341 D12 -0.02015 0.00054 0.00000 0.03035 0.03033 0.01018 D13 2.08923 0.00005 0.00000 0.01324 0.01325 2.10247 D14 -0.01481 0.00037 0.00000 0.02452 0.02453 0.00972 D15 -2.03165 0.00041 0.00000 0.02814 0.02814 -2.00352 D16 -1.12636 0.00008 0.00000 0.00128 0.00132 -1.12504 D17 -3.07822 0.00009 0.00000 0.00429 0.00429 -3.07393 D18 0.61323 -0.00041 0.00000 -0.00856 -0.00858 0.60465 D19 1.64068 0.00003 0.00000 -0.00464 -0.00461 1.63607 D20 -0.31118 0.00004 0.00000 -0.00162 -0.00164 -0.31282 D21 -2.90291 -0.00045 0.00000 -0.01448 -0.01451 -2.91742 D22 0.00489 0.00038 0.00000 -0.00576 -0.00572 -0.00083 D23 2.10836 0.00013 0.00000 -0.01698 -0.01694 2.09142 D24 -2.15845 0.00012 0.00000 -0.02044 -0.02039 -2.17884 D25 2.18856 -0.00022 0.00000 -0.02231 -0.02231 2.16626 D26 -1.99115 -0.00047 0.00000 -0.03353 -0.03353 -2.02468 D27 0.02522 -0.00048 0.00000 -0.03698 -0.03697 -0.01175 D28 -2.08252 -0.00011 0.00000 -0.01996 -0.01997 -2.10248 D29 0.02095 -0.00036 0.00000 -0.03118 -0.03119 -0.01023 D30 2.03732 -0.00037 0.00000 -0.03463 -0.03463 2.00269 D31 1.13079 -0.00035 0.00000 -0.01115 -0.01118 1.11961 D32 -1.62686 -0.00020 0.00000 -0.01085 -0.01090 -1.63776 D33 -0.60824 -0.00012 0.00000 -0.01406 -0.01403 -0.62226 D34 2.91731 0.00003 0.00000 -0.01376 -0.01375 2.90355 D35 3.07342 -0.00041 0.00000 -0.00853 -0.00846 3.06496 D36 0.31578 -0.00026 0.00000 -0.00822 -0.00818 0.30760 D37 -1.13391 0.00035 0.00000 0.01400 0.01403 -1.11988 D38 0.60521 0.00017 0.00000 0.01666 0.01662 0.62183 D39 -3.07580 0.00043 0.00000 0.01036 0.01028 -3.06552 D40 1.62375 0.00020 0.00000 0.01370 0.01375 1.63750 D41 -2.92032 0.00002 0.00000 0.01635 0.01634 -2.90397 D42 -0.31814 0.00028 0.00000 0.01005 0.01000 -0.30813 Item Value Threshold Converged? Maximum Force 0.000951 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.038710 0.001800 NO RMS Displacement 0.011873 0.001200 NO Predicted change in Energy=-1.250709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200446 -0.617394 2.022156 2 6 0 -0.584234 0.476914 2.331573 3 6 0 -1.936957 0.499271 2.051645 4 6 0 -2.006830 0.419492 -0.075214 5 6 0 -0.675961 0.373799 -0.447451 6 6 0 0.129096 -0.696816 -0.104064 7 1 0 1.258990 -0.572001 2.199565 8 1 0 -0.087760 1.423774 2.456585 9 1 0 -0.191522 1.306699 -0.679362 10 1 0 -0.305575 -1.679250 -0.086701 11 1 0 1.175815 -0.677659 -0.343536 12 1 0 -0.222901 -1.602174 2.094827 13 1 0 -2.499395 1.392647 2.250529 14 1 0 -2.502199 -0.411274 2.126253 15 1 0 -2.564456 -0.498759 -0.056755 16 1 0 -2.594289 1.292038 -0.291684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381656 0.000000 3 C 2.411701 1.381564 0.000000 4 C 3.216545 2.796372 2.129501 0.000000 5 C 2.801699 2.782449 2.802024 1.382701 0.000000 6 C 2.128899 2.796213 3.216564 2.410219 1.382841 7 H 1.074266 2.124882 3.373956 4.101616 3.412516 8 H 2.106693 1.076410 2.106706 3.331879 3.143541 9 H 3.339757 3.147776 3.340192 2.108904 1.076459 10 H 2.414720 3.251883 3.461197 2.701688 2.117153 11 H 2.559585 3.403971 4.100171 3.377124 2.132003 12 H 1.074382 2.123492 2.712180 3.461013 3.251601 13 H 3.373658 2.124377 1.074250 2.568800 3.412047 14 H 2.712492 2.123587 1.074316 2.404582 3.251990 15 H 3.461305 3.252280 2.415610 1.074463 2.116699 16 H 4.100041 3.403855 2.559640 1.073920 2.132466 6 7 8 9 10 6 C 0.000000 7 H 2.568841 0.000000 8 H 3.331794 2.421345 0.000000 9 H 2.108989 3.731182 3.139847 0.000000 10 H 1.074438 2.983433 4.018022 3.046333 0.000000 11 H 1.073933 2.546653 3.722004 2.433118 1.806561 12 H 2.403892 1.807824 3.050490 4.019782 2.184454 13 H 4.101089 4.241214 2.420622 3.730674 4.439825 14 H 3.461150 3.765335 3.050579 4.020215 3.366019 15 H 2.701238 4.440167 4.018337 3.046003 2.548921 16 H 3.377510 4.952648 3.721965 2.433886 3.756166 11 12 13 14 15 11 H 0.000000 12 H 2.959180 0.000000 13 H 4.952021 3.765053 0.000000 14 H 4.438310 2.571853 1.808199 0.000000 15 H 3.755512 3.365963 2.984160 2.185647 0.000000 16 H 4.253949 4.437948 2.545972 2.959083 1.806387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.065383 -1.205880 -0.178470 2 6 0 -1.389599 0.000036 0.412817 3 6 0 -1.065749 1.205821 -0.178727 4 6 0 1.063752 1.205125 -0.177546 5 6 0 1.392848 0.000029 0.415160 6 6 0 1.063516 -1.205094 -0.177687 7 1 0 -1.279592 -2.120819 0.342155 8 1 0 -1.566808 0.000059 1.474540 9 1 0 1.573038 -0.000056 1.476431 10 1 0 1.097814 -1.274643 -1.249323 11 1 0 1.267043 -2.126735 0.334648 12 1 0 -1.086611 -1.285884 -1.249658 13 1 0 -1.279391 2.120395 0.342737 14 1 0 -1.086985 1.285969 -1.249839 15 1 0 1.098631 1.274278 -1.249214 16 1 0 1.266558 2.127213 0.334243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5399941 3.7731038 2.3871142 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0161917958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000495 0.000736 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602733996 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000972229 -0.000050810 0.000322468 2 6 -0.000631439 -0.001184076 -0.000451684 3 6 -0.000409804 0.000910035 0.000426123 4 6 -0.000086952 -0.000487553 -0.001609786 5 6 0.000273116 0.000633305 0.001477590 6 6 -0.000279717 -0.000215557 -0.001493998 7 1 0.000055462 -0.000298009 -0.000534709 8 1 -0.000079782 -0.000133986 0.000360300 9 1 0.000009007 -0.000009616 0.000232204 10 1 0.000142307 -0.000133871 0.000621251 11 1 -0.000066192 0.000455394 -0.000436140 12 1 -0.000336050 0.000437179 0.000698231 13 1 -0.000373840 -0.000167517 -0.000503958 14 1 0.000534993 -0.000046626 0.000655470 15 1 -0.000199095 0.000043363 0.000717800 16 1 0.000475755 0.000248343 -0.000481162 ------------------------------------------------------------------- Cartesian Forces: Max 0.001609786 RMS 0.000586416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874944 RMS 0.000305356 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09007 0.00678 0.01349 0.01818 0.01937 Eigenvalues --- 0.03287 0.03572 0.03688 0.03693 0.03741 Eigenvalues --- 0.04876 0.05083 0.05297 0.05901 0.05985 Eigenvalues --- 0.06010 0.06507 0.06977 0.07102 0.07229 Eigenvalues --- 0.07291 0.07854 0.12744 0.13496 0.14828 Eigenvalues --- 0.15400 0.21291 0.21653 0.39975 0.40324 Eigenvalues --- 0.40587 0.40611 0.40734 0.40773 0.40879 Eigenvalues --- 0.41078 0.41141 0.41193 0.43858 0.51567 Eigenvalues --- 0.54645 0.680061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R10 1 0.55601 -0.55188 0.15466 -0.15380 0.15295 R13 R5 D42 D17 D36 1 -0.15279 0.15165 0.14471 -0.14375 0.13560 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05338 -0.15380 -0.00010 -0.09007 2 R2 -0.58292 0.55601 0.00006 0.00678 3 R3 0.00410 0.00235 -0.00043 0.01349 4 R4 0.00302 0.00114 -0.00007 0.01818 5 R5 -0.05334 0.15165 0.00006 0.01937 6 R6 0.00000 0.00016 0.00001 0.03287 7 R7 0.58312 -0.55188 0.00020 0.03572 8 R8 -0.00409 -0.00227 -0.00004 0.03688 9 R9 -0.00300 -0.00152 -0.00040 0.03693 10 R10 -0.05296 0.15295 0.00024 0.03741 11 R11 -0.00300 -0.00147 0.00077 0.04876 12 R12 -0.00409 -0.00260 -0.00082 0.05083 13 R13 0.05296 -0.15279 -0.00108 0.05297 14 R14 0.00000 -0.00002 0.00086 0.05901 15 R15 0.00302 0.00179 -0.00013 0.05985 16 R16 0.00410 0.00233 -0.00008 0.06010 17 A1 0.10996 -0.09104 0.00011 0.06507 18 A2 -0.04544 0.03956 0.00010 0.06977 19 A3 -0.01452 0.05186 0.00044 0.07102 20 A4 0.04342 -0.02740 0.00004 0.07229 21 A5 0.00001 -0.07711 0.00072 0.07291 22 A6 -0.02102 0.00983 -0.00033 0.07854 23 A7 0.00001 0.00046 -0.00002 0.12744 24 A8 -0.00662 0.01693 -0.00001 0.13496 25 A9 0.00663 -0.01553 -0.00119 0.14828 26 A10 -0.11009 0.09025 -0.00018 0.15400 27 A11 0.04535 -0.04148 -0.00042 0.21291 28 A12 0.01448 -0.05078 0.00119 0.21653 29 A13 -0.04349 0.04036 0.00012 0.39975 30 A14 0.00015 0.06993 0.00000 0.40324 31 A15 0.02100 -0.01146 0.00010 0.40587 32 A16 -0.10987 0.09964 0.00003 0.40611 33 A17 -0.00092 0.06294 0.00037 0.40734 34 A18 -0.04245 0.02727 -0.00014 0.40773 35 A19 0.01569 -0.05446 -0.00020 0.40879 36 A20 0.04503 -0.03697 0.00001 0.41078 37 A21 0.02146 -0.00859 0.00008 0.41141 38 A22 0.00002 0.00055 -0.00028 0.41193 39 A23 0.00678 -0.01648 -0.00001 0.43858 40 A24 -0.00678 0.01371 0.00000 0.51567 41 A25 0.10972 -0.09869 0.00059 0.54645 42 A26 0.00102 -0.05877 0.00001 0.68006 43 A27 0.04255 -0.04486 0.000001000.00000 44 A28 -0.01568 0.05415 0.000001000.00000 45 A29 -0.04506 0.04196 0.000001000.00000 46 A30 -0.02147 0.01045 0.000001000.00000 47 D1 0.05572 -0.04816 0.000001000.00000 48 D2 0.05428 -0.05042 0.000001000.00000 49 D3 0.16476 -0.12686 0.000001000.00000 50 D4 0.16331 -0.12912 0.000001000.00000 51 D5 -0.00579 0.08143 0.000001000.00000 52 D6 -0.00723 0.07918 0.000001000.00000 53 D7 0.00019 0.00527 0.000001000.00000 54 D8 -0.00323 -0.01606 0.000001000.00000 55 D9 0.01319 -0.00769 0.000001000.00000 56 D10 -0.01327 0.01059 0.000001000.00000 57 D11 -0.01669 -0.01074 0.000001000.00000 58 D12 -0.00026 -0.00237 0.000001000.00000 59 D13 0.00317 0.02186 0.000001000.00000 60 D14 -0.00025 0.00054 0.000001000.00000 61 D15 0.01617 0.00890 0.000001000.00000 62 D16 0.05547 -0.05054 0.000001000.00000 63 D17 0.16455 -0.14375 0.000001000.00000 64 D18 -0.00600 0.07045 0.000001000.00000 65 D19 0.05416 -0.04154 0.000001000.00000 66 D20 0.16324 -0.13475 0.000001000.00000 67 D21 -0.00731 0.07945 0.000001000.00000 68 D22 0.00016 0.00685 0.000001000.00000 69 D23 -0.00327 -0.01335 0.000001000.00000 70 D24 0.01317 -0.00438 0.000001000.00000 71 D25 -0.01326 0.01511 0.000001000.00000 72 D26 -0.01669 -0.00509 0.000001000.00000 73 D27 -0.00025 0.00388 0.000001000.00000 74 D28 0.00318 0.02453 0.000001000.00000 75 D29 -0.00025 0.00433 0.000001000.00000 76 D30 0.01619 0.01330 0.000001000.00000 77 D31 -0.05537 0.04466 0.000001000.00000 78 D32 -0.05400 0.04825 0.000001000.00000 79 D33 0.00534 -0.07036 0.000001000.00000 80 D34 0.00671 -0.06677 0.000001000.00000 81 D35 -0.16512 0.13201 0.000001000.00000 82 D36 -0.16375 0.13560 0.000001000.00000 83 D37 -0.05567 0.04853 0.000001000.00000 84 D38 0.00515 -0.06116 0.000001000.00000 85 D39 -0.16526 0.15466 0.000001000.00000 86 D40 -0.05418 0.03858 0.000001000.00000 87 D41 0.00664 -0.07111 0.000001000.00000 88 D42 -0.16377 0.14471 0.000001000.00000 RFO step: Lambda0=1.071799965D-07 Lambda=-1.12165761D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539154 RMS(Int)= 0.00002904 Iteration 2 RMS(Cart)= 0.00002726 RMS(Int)= 0.00001057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 0.00020 0.00000 0.00038 0.00037 2.61132 R2 4.02304 0.00044 0.00000 0.00711 0.00711 4.03014 R3 2.03007 -0.00005 0.00000 -0.00043 -0.00043 2.02963 R4 2.03029 -0.00022 0.00000 0.00000 0.00000 2.03029 R5 2.61078 0.00015 0.00000 0.00051 0.00050 2.61128 R6 2.03412 -0.00011 0.00000 -0.00002 -0.00002 2.03410 R7 4.02417 0.00050 0.00000 0.00581 0.00581 4.02998 R8 2.03004 -0.00004 0.00000 -0.00040 -0.00040 2.02964 R9 2.03016 -0.00020 0.00000 0.00006 0.00006 2.03022 R10 2.61293 -0.00033 0.00000 -0.00127 -0.00126 2.61166 R11 2.03044 0.00008 0.00000 -0.00011 -0.00011 2.03033 R12 2.02942 0.00004 0.00000 0.00023 0.00023 2.02964 R13 2.61319 -0.00030 0.00000 -0.00162 -0.00161 2.61158 R14 2.03421 -0.00005 0.00000 0.00006 0.00006 2.03428 R15 2.03039 0.00007 0.00000 -0.00010 -0.00010 2.03029 R16 2.02944 0.00004 0.00000 0.00020 0.00020 2.02964 A1 1.80717 -0.00047 0.00000 -0.00154 -0.00154 1.80563 A2 2.08193 0.00045 0.00000 0.00583 0.00582 2.08774 A3 2.07949 -0.00042 0.00000 -0.00642 -0.00641 2.07308 A4 1.77168 -0.00026 0.00000 -0.00614 -0.00612 1.76556 A5 1.59095 0.00069 0.00000 0.00801 0.00802 1.59897 A6 1.99965 -0.00001 0.00000 0.00027 0.00029 1.99994 A7 2.12177 0.00087 0.00000 0.00022 0.00023 2.12200 A8 2.04965 -0.00041 0.00000 0.00025 0.00024 2.04990 A9 2.04980 -0.00044 0.00000 0.00016 0.00015 2.04996 A10 1.80687 -0.00047 0.00000 -0.00142 -0.00142 1.80544 A11 2.08126 0.00049 0.00000 0.00603 0.00602 2.08728 A12 2.07987 -0.00042 0.00000 -0.00650 -0.00649 2.07338 A13 1.77102 -0.00024 0.00000 -0.00560 -0.00559 1.76543 A14 1.59114 0.00065 0.00000 0.00813 0.00814 1.59928 A15 2.00042 -0.00004 0.00000 -0.00029 -0.00027 2.00014 A16 1.81165 -0.00004 0.00000 -0.00499 -0.00496 1.80669 A17 1.60269 -0.00038 0.00000 -0.00479 -0.00477 1.59792 A18 1.76077 0.00031 0.00000 0.00490 0.00488 1.76565 A19 2.06679 0.00034 0.00000 0.00628 0.00626 2.07305 A20 2.09336 -0.00040 0.00000 -0.00561 -0.00561 2.08775 A21 1.99756 0.00014 0.00000 0.00228 0.00229 1.99985 A22 2.11658 0.00044 0.00000 0.00495 0.00493 2.12151 A23 2.05163 -0.00015 0.00000 -0.00154 -0.00154 2.05009 A24 2.05157 -0.00016 0.00000 -0.00148 -0.00148 2.05009 A25 1.81176 -0.00002 0.00000 -0.00533 -0.00531 1.80644 A26 1.60233 -0.00034 0.00000 -0.00410 -0.00409 1.59825 A27 1.76132 0.00028 0.00000 0.00399 0.00397 1.76529 A28 2.06736 0.00028 0.00000 0.00582 0.00580 2.07316 A29 2.09236 -0.00034 0.00000 -0.00475 -0.00474 2.08762 A30 1.99788 0.00012 0.00000 0.00216 0.00216 2.00004 D1 1.12498 0.00010 0.00000 0.00364 0.00364 1.12862 D2 -1.63617 0.00014 0.00000 0.00175 0.00176 -1.63441 D3 3.07523 -0.00034 0.00000 -0.00226 -0.00227 3.07296 D4 0.31408 -0.00029 0.00000 -0.00415 -0.00415 0.30993 D5 -0.60454 -0.00031 0.00000 -0.00284 -0.00284 -0.60738 D6 2.91750 -0.00026 0.00000 -0.00473 -0.00472 2.91278 D7 0.00122 0.00020 0.00000 -0.00102 -0.00102 0.00020 D8 -2.09153 0.00002 0.00000 -0.00492 -0.00493 -2.09646 D9 2.17842 -0.00007 0.00000 -0.00670 -0.00671 2.17171 D10 -2.16702 0.00001 0.00000 -0.00420 -0.00421 -2.17123 D11 2.02341 -0.00017 0.00000 -0.00810 -0.00811 2.01530 D12 0.01018 -0.00026 0.00000 -0.00988 -0.00989 0.00028 D13 2.10247 -0.00011 0.00000 -0.00563 -0.00562 2.09685 D14 0.00972 -0.00030 0.00000 -0.00953 -0.00953 0.00019 D15 -2.00352 -0.00038 0.00000 -0.01131 -0.01131 -2.01483 D16 -1.12504 -0.00007 0.00000 -0.00392 -0.00392 -1.12896 D17 -3.07393 0.00032 0.00000 0.00113 0.00114 -3.07279 D18 0.60465 0.00029 0.00000 0.00275 0.00275 0.60740 D19 1.63607 -0.00011 0.00000 -0.00202 -0.00202 1.63406 D20 -0.31282 0.00028 0.00000 0.00304 0.00304 -0.30977 D21 -2.91742 0.00025 0.00000 0.00466 0.00465 -2.91276 D22 -0.00083 -0.00025 0.00000 0.00147 0.00147 0.00064 D23 2.09142 -0.00002 0.00000 0.00570 0.00572 2.09714 D24 -2.17884 0.00008 0.00000 0.00758 0.00758 -2.17126 D25 2.16626 -0.00001 0.00000 0.00517 0.00517 2.17143 D26 -2.02468 0.00022 0.00000 0.00940 0.00942 -2.01526 D27 -0.01175 0.00032 0.00000 0.01127 0.01128 -0.00047 D28 -2.10248 0.00007 0.00000 0.00611 0.00610 -2.09638 D29 -0.01023 0.00030 0.00000 0.01034 0.01035 0.00012 D30 2.00269 0.00040 0.00000 0.01222 0.01221 2.01490 D31 1.11961 0.00023 0.00000 0.00717 0.00716 1.12677 D32 -1.63776 -0.00010 0.00000 0.00196 0.00195 -1.63581 D33 -0.62226 0.00060 0.00000 0.01365 0.01366 -0.60860 D34 2.90355 0.00026 0.00000 0.00844 0.00845 2.91200 D35 3.06496 0.00039 0.00000 0.00700 0.00701 3.07198 D36 0.30760 0.00006 0.00000 0.00179 0.00180 0.30940 D37 -1.11988 -0.00022 0.00000 -0.00721 -0.00721 -1.12709 D38 0.62183 -0.00054 0.00000 -0.01324 -0.01326 0.60857 D39 -3.06552 -0.00038 0.00000 -0.00608 -0.00610 -3.07161 D40 1.63750 0.00012 0.00000 -0.00202 -0.00201 1.63550 D41 -2.90397 -0.00021 0.00000 -0.00805 -0.00806 -2.91203 D42 -0.30813 -0.00005 0.00000 -0.00089 -0.00090 -0.30903 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.017603 0.001800 NO RMS Displacement 0.005394 0.001200 NO Predicted change in Energy=-5.617186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200437 -0.618058 2.022924 2 6 0 -0.584118 0.477259 2.329944 3 6 0 -1.937566 0.498667 2.052146 4 6 0 -2.007858 0.419751 -0.077807 5 6 0 -0.675867 0.373644 -0.443447 6 6 0 0.129747 -0.697679 -0.107076 7 1 0 1.259907 -0.576910 2.194345 8 1 0 -0.087687 1.424410 2.452793 9 1 0 -0.190828 1.307434 -0.670623 10 1 0 -0.300619 -1.681866 -0.085528 11 1 0 1.175513 -0.672336 -0.350570 12 1 0 -0.227752 -1.600072 2.104142 13 1 0 -2.504731 1.389943 2.245823 14 1 0 -2.497390 -0.414537 2.135092 15 1 0 -2.569806 -0.495680 -0.054516 16 1 0 -2.589117 1.295338 -0.299277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381849 0.000000 3 C 2.412257 1.381829 0.000000 4 C 3.219734 2.797786 2.132574 0.000000 5 C 2.798994 2.776842 2.799196 1.382034 0.000000 6 C 2.132660 2.798061 3.219824 2.412232 1.381989 7 H 1.074036 2.128400 3.376524 4.102962 3.407158 8 H 2.107006 1.076397 2.107028 3.331716 3.136602 9 H 3.334037 3.138036 3.334467 2.107370 1.076493 10 H 2.414191 3.252183 3.464674 2.707677 2.119914 11 H 2.566553 3.406321 4.103115 3.376522 2.128452 12 H 1.074381 2.119738 2.707558 3.465453 3.253701 13 H 3.376342 2.128104 1.074040 2.566596 3.407313 14 H 2.707817 2.119876 1.074349 2.415078 3.253926 15 H 3.464821 3.251956 2.413811 1.074404 2.119905 16 H 4.103086 3.406182 2.566787 1.074041 2.128574 6 7 8 9 10 6 C 0.000000 7 H 2.566785 0.000000 8 H 3.332187 2.426538 0.000000 9 H 2.107328 3.723363 3.127308 0.000000 10 H 1.074385 2.975566 4.017134 3.048000 0.000000 11 H 1.074038 2.548102 3.721675 2.426687 1.807861 12 H 2.414871 1.807796 3.047731 4.019238 2.192408 13 H 4.103021 4.247783 2.426134 3.723790 4.441770 14 H 3.465449 3.761270 3.047840 4.019633 3.370917 15 H 2.707611 4.441923 4.016748 3.048007 2.560705 16 H 3.376578 4.953630 3.721250 2.426898 3.761204 11 12 13 14 15 11 H 0.000000 12 H 2.975812 0.000000 13 H 4.953630 3.760971 0.000000 14 H 4.442431 2.560802 1.807889 0.000000 15 H 3.761153 3.371158 2.975126 2.192308 0.000000 16 H 4.248153 4.442507 2.548255 2.976280 1.807769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.065958 -1.206628 -0.178059 2 6 0 -1.387871 -0.000542 0.414591 3 6 0 -1.067113 1.205629 -0.178467 4 6 0 1.065461 1.206614 -0.178322 5 6 0 1.388971 0.000541 0.413915 6 6 0 1.066701 -1.205617 -0.178721 7 1 0 -1.273223 -2.124531 0.339676 8 1 0 -1.562053 -0.000477 1.476801 9 1 0 1.565254 0.000445 1.475876 10 1 0 1.095892 -1.279703 -1.250151 11 1 0 1.274878 -2.123518 0.338654 12 1 0 -1.096516 -1.280944 -1.249431 13 1 0 -1.275298 2.123251 0.339402 14 1 0 -1.097673 1.279858 -1.249812 15 1 0 1.094635 1.281001 -1.249751 16 1 0 1.272957 2.124635 0.339120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5359424 3.7728259 2.3863351 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9835493785 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000354 -0.000221 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602792907 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027727 0.000012750 0.000665872 2 6 -0.000010100 -0.000168669 -0.000037136 3 6 0.000029294 0.000141843 0.000627990 4 6 -0.000016467 -0.000076806 -0.000713914 5 6 -0.000089360 -0.000123655 0.000236914 6 6 -0.000034329 0.000012791 -0.000708014 7 1 -0.000005894 0.000098231 -0.000091419 8 1 -0.000020739 -0.000022759 0.000081463 9 1 -0.000049346 -0.000093776 -0.000038907 10 1 -0.000023939 0.000049591 0.000118947 11 1 -0.000007371 0.000077935 0.000047231 12 1 -0.000033745 0.000026262 -0.000130552 13 1 0.000040613 0.000029361 -0.000090309 14 1 0.000040749 -0.000027510 -0.000130593 15 1 0.000063539 0.000011043 0.000100743 16 1 0.000089369 0.000053368 0.000061684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713914 RMS 0.000210621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455892 RMS 0.000089979 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09009 0.00703 0.01367 0.01882 0.01944 Eigenvalues --- 0.03278 0.03368 0.03603 0.03694 0.03743 Eigenvalues --- 0.04718 0.05053 0.05439 0.05904 0.05985 Eigenvalues --- 0.06012 0.06514 0.06979 0.07149 0.07238 Eigenvalues --- 0.07401 0.07863 0.12763 0.13519 0.15113 Eigenvalues --- 0.15431 0.21001 0.21632 0.39978 0.40325 Eigenvalues --- 0.40588 0.40611 0.40744 0.40775 0.40868 Eigenvalues --- 0.41078 0.41142 0.41185 0.43875 0.51570 Eigenvalues --- 0.54628 0.679491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R13 1 0.55694 -0.55077 0.15470 -0.15370 -0.15316 R10 R5 D42 D17 D36 1 0.15306 0.15137 0.14484 -0.14359 0.13542 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.15370 0.00001 -0.09009 2 R2 -0.58302 0.55694 -0.00003 0.00703 3 R3 0.00409 0.00231 -0.00003 0.01367 4 R4 0.00301 0.00111 -0.00007 0.01882 5 R5 -0.05315 0.15137 -0.00006 0.01944 6 R6 0.00000 0.00017 -0.00013 0.03278 7 R7 0.58299 -0.55077 0.00021 0.03368 8 R8 -0.00409 -0.00231 -0.00001 0.03603 9 R9 -0.00301 -0.00152 0.00001 0.03694 10 R10 -0.05320 0.15306 0.00001 0.03743 11 R11 -0.00301 -0.00153 -0.00009 0.04718 12 R12 -0.00409 -0.00258 -0.00004 0.05053 13 R13 0.05318 -0.15316 0.00000 0.05439 14 R14 0.00000 -0.00012 0.00003 0.05904 15 R15 0.00301 0.00174 -0.00001 0.05985 16 R16 0.00409 0.00235 -0.00001 0.06012 17 A1 0.10990 -0.09135 0.00001 0.06514 18 A2 -0.04487 0.03932 0.00002 0.06979 19 A3 -0.01505 0.05225 -0.00006 0.07149 20 A4 0.04300 -0.02741 -0.00001 0.07238 21 A5 0.00047 -0.07713 -0.00004 0.07401 22 A6 -0.02122 0.00989 0.00008 0.07863 23 A7 -0.00001 0.00123 -0.00001 0.12763 24 A8 -0.00676 0.01671 0.00002 0.13519 25 A9 0.00677 -0.01596 0.00000 0.15113 26 A10 -0.10987 0.08973 0.00004 0.15431 27 A11 0.04485 -0.04059 0.00070 0.21001 28 A12 0.01506 -0.05165 0.00005 0.21632 29 A13 -0.04305 0.03954 -0.00005 0.39978 30 A14 -0.00046 0.07120 0.00000 0.40325 31 A15 0.02123 -0.01167 -0.00001 0.40588 32 A16 -0.10992 0.10040 0.00000 0.40611 33 A17 -0.00045 0.06123 -0.00003 0.40744 34 A18 -0.04300 0.02808 0.00001 0.40775 35 A19 0.01499 -0.05315 -0.00009 0.40868 36 A20 0.04499 -0.03758 0.00000 0.41078 37 A21 0.02120 -0.00818 -0.00004 0.41142 38 A22 0.00001 0.00072 -0.00009 0.41185 39 A23 0.00673 -0.01654 0.00000 0.43875 40 A24 -0.00675 0.01365 0.00003 0.51570 41 A25 0.10993 -0.09859 0.00010 0.54628 42 A26 0.00041 -0.05904 -0.00031 0.67949 43 A27 0.04302 -0.04467 0.000001000.00000 44 A28 -0.01498 0.05361 0.000001000.00000 45 A29 -0.04495 0.04137 0.000001000.00000 46 A30 -0.02119 0.01033 0.000001000.00000 47 D1 0.05554 -0.04788 0.000001000.00000 48 D2 0.05415 -0.05045 0.000001000.00000 49 D3 0.16501 -0.12753 0.000001000.00000 50 D4 0.16362 -0.13010 0.000001000.00000 51 D5 -0.00557 0.08088 0.000001000.00000 52 D6 -0.00696 0.07831 0.000001000.00000 53 D7 0.00002 0.00529 0.000001000.00000 54 D8 -0.00329 -0.01640 0.000001000.00000 55 D9 0.01304 -0.00780 0.000001000.00000 56 D10 -0.01299 0.01034 0.000001000.00000 57 D11 -0.01630 -0.01135 0.000001000.00000 58 D12 0.00003 -0.00276 0.000001000.00000 59 D13 0.00331 0.02150 0.000001000.00000 60 D14 0.00000 -0.00019 0.000001000.00000 61 D15 0.01633 0.00841 0.000001000.00000 62 D16 0.05558 -0.05066 0.000001000.00000 63 D17 0.16502 -0.14359 0.000001000.00000 64 D18 -0.00556 0.07033 0.000001000.00000 65 D19 0.05418 -0.04133 0.000001000.00000 66 D20 0.16362 -0.13427 0.000001000.00000 67 D21 -0.00696 0.07965 0.000001000.00000 68 D22 -0.00003 0.00680 0.000001000.00000 69 D23 -0.00331 -0.01349 0.000001000.00000 70 D24 0.01303 -0.00424 0.000001000.00000 71 D25 -0.01301 0.01487 0.000001000.00000 72 D26 -0.01628 -0.00542 0.000001000.00000 73 D27 0.00005 0.00383 0.000001000.00000 74 D28 0.00328 0.02436 0.000001000.00000 75 D29 0.00001 0.00408 0.000001000.00000 76 D30 0.01634 0.01333 0.000001000.00000 77 D31 -0.05553 0.04408 0.000001000.00000 78 D32 -0.05412 0.04769 0.000001000.00000 79 D33 0.00557 -0.07084 0.000001000.00000 80 D34 0.00698 -0.06723 0.000001000.00000 81 D35 -0.16500 0.13181 0.000001000.00000 82 D36 -0.16359 0.13542 0.000001000.00000 83 D37 -0.05548 0.04943 0.000001000.00000 84 D38 0.00561 -0.06167 0.000001000.00000 85 D39 -0.16497 0.15470 0.000001000.00000 86 D40 -0.05410 0.03957 0.000001000.00000 87 D41 0.00699 -0.07153 0.000001000.00000 88 D42 -0.16359 0.14484 0.000001000.00000 RFO step: Lambda0=2.199572281D-09 Lambda=-5.45658674D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079372 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61132 -0.00011 0.00000 -0.00012 -0.00012 2.61120 R2 4.03014 0.00046 0.00000 0.00388 0.00388 4.03403 R3 2.02963 -0.00002 0.00000 -0.00006 -0.00006 2.02957 R4 2.03029 -0.00002 0.00000 -0.00006 -0.00006 2.03022 R5 2.61128 -0.00007 0.00000 -0.00004 -0.00004 2.61124 R6 2.03410 -0.00002 0.00000 0.00003 0.00003 2.03412 R7 4.02998 0.00044 0.00000 0.00404 0.00404 4.03402 R8 2.02964 -0.00001 0.00000 -0.00005 -0.00005 2.02959 R9 2.03022 -0.00001 0.00000 -0.00002 -0.00002 2.03021 R10 2.61166 -0.00019 0.00000 -0.00051 -0.00051 2.61116 R11 2.03033 -0.00004 0.00000 -0.00012 -0.00012 2.03021 R12 2.02964 -0.00002 0.00000 -0.00007 -0.00007 2.02957 R13 2.61158 -0.00018 0.00000 -0.00040 -0.00040 2.61118 R14 2.03428 -0.00010 0.00000 -0.00015 -0.00015 2.03413 R15 2.03029 -0.00003 0.00000 -0.00012 -0.00012 2.03017 R16 2.02964 -0.00002 0.00000 -0.00005 -0.00005 2.02959 A1 1.80563 0.00001 0.00000 -0.00044 -0.00044 1.80518 A2 2.08774 -0.00004 0.00000 0.00035 0.00035 2.08809 A3 2.07308 0.00004 0.00000 0.00027 0.00027 2.07335 A4 1.76556 0.00001 0.00000 -0.00130 -0.00130 1.76426 A5 1.59897 -0.00013 0.00000 -0.00074 -0.00074 1.59823 A6 1.99994 0.00005 0.00000 0.00067 0.00067 2.00061 A7 2.12200 0.00006 0.00000 0.00007 0.00007 2.12207 A8 2.04990 -0.00002 0.00000 0.00023 0.00023 2.05013 A9 2.04996 -0.00004 0.00000 0.00012 0.00012 2.05008 A10 1.80544 0.00003 0.00000 -0.00019 -0.00019 1.80526 A11 2.08728 -0.00001 0.00000 0.00046 0.00046 2.08774 A12 2.07338 0.00002 0.00000 0.00028 0.00028 2.07366 A13 1.76543 0.00000 0.00000 -0.00103 -0.00103 1.76440 A14 1.59928 -0.00014 0.00000 -0.00120 -0.00120 1.59808 A15 2.00014 0.00004 0.00000 0.00049 0.00049 2.00064 A16 1.80669 0.00000 0.00000 -0.00146 -0.00146 1.80523 A17 1.59792 -0.00008 0.00000 0.00008 0.00008 1.59799 A18 1.76565 0.00000 0.00000 -0.00082 -0.00082 1.76482 A19 2.07305 0.00002 0.00000 0.00039 0.00039 2.07344 A20 2.08775 -0.00002 0.00000 0.00005 0.00005 2.08780 A21 1.99985 0.00005 0.00000 0.00077 0.00077 2.00063 A22 2.12151 0.00011 0.00000 0.00096 0.00096 2.12248 A23 2.05009 -0.00005 0.00000 -0.00012 -0.00012 2.04996 A24 2.05009 -0.00005 0.00000 -0.00020 -0.00020 2.04989 A25 1.80644 0.00002 0.00000 -0.00114 -0.00114 1.80530 A26 1.59825 -0.00010 0.00000 -0.00068 -0.00067 1.59757 A27 1.76529 0.00000 0.00000 -0.00022 -0.00022 1.76507 A28 2.07316 0.00001 0.00000 0.00075 0.00074 2.07390 A29 2.08762 -0.00001 0.00000 -0.00031 -0.00031 2.08731 A30 2.00004 0.00005 0.00000 0.00068 0.00068 2.00073 D1 1.12862 -0.00011 0.00000 0.00113 0.00113 1.12975 D2 -1.63441 -0.00007 0.00000 -0.00015 -0.00015 -1.63456 D3 3.07296 -0.00011 0.00000 -0.00063 -0.00063 3.07233 D4 0.30993 -0.00007 0.00000 -0.00192 -0.00192 0.30801 D5 -0.60738 0.00003 0.00000 0.00218 0.00218 -0.60519 D6 2.91278 0.00006 0.00000 0.00090 0.00090 2.91368 D7 0.00020 -0.00003 0.00000 -0.00095 -0.00095 -0.00075 D8 -2.09646 -0.00001 0.00000 -0.00134 -0.00134 -2.09780 D9 2.17171 -0.00003 0.00000 -0.00185 -0.00185 2.16986 D10 -2.17123 0.00001 0.00000 -0.00061 -0.00061 -2.17183 D11 2.01530 0.00003 0.00000 -0.00099 -0.00099 2.01431 D12 0.00028 0.00000 0.00000 -0.00151 -0.00151 -0.00123 D13 2.09685 -0.00002 0.00000 -0.00096 -0.00096 2.09589 D14 0.00019 0.00000 0.00000 -0.00135 -0.00135 -0.00116 D15 -2.01483 -0.00002 0.00000 -0.00186 -0.00186 -2.01669 D16 -1.12896 0.00011 0.00000 -0.00039 -0.00039 -1.12935 D17 -3.07279 0.00009 0.00000 0.00081 0.00081 -3.07198 D18 0.60740 -0.00003 0.00000 -0.00183 -0.00183 0.60557 D19 1.63406 0.00008 0.00000 0.00092 0.00092 1.63498 D20 -0.30977 0.00006 0.00000 0.00212 0.00212 -0.30765 D21 -2.91276 -0.00006 0.00000 -0.00053 -0.00053 -2.91329 D22 0.00064 -0.00001 0.00000 -0.00077 -0.00077 -0.00013 D23 2.09714 -0.00002 0.00000 -0.00059 -0.00059 2.09655 D24 -2.17126 0.00002 0.00000 0.00012 0.00012 -2.17114 D25 2.17143 0.00000 0.00000 -0.00078 -0.00078 2.17065 D26 -2.01526 -0.00001 0.00000 -0.00060 -0.00060 -2.01586 D27 -0.00047 0.00002 0.00000 0.00011 0.00011 -0.00036 D28 -2.09638 0.00001 0.00000 -0.00068 -0.00068 -2.09706 D29 0.00012 0.00000 0.00000 -0.00050 -0.00050 -0.00039 D30 2.01490 0.00004 0.00000 0.00021 0.00021 2.01511 D31 1.12677 -0.00004 0.00000 0.00240 0.00240 1.12918 D32 -1.63581 -0.00005 0.00000 0.00056 0.00056 -1.63525 D33 -0.60860 0.00005 0.00000 0.00305 0.00305 -0.60555 D34 2.91200 0.00004 0.00000 0.00121 0.00121 2.91321 D35 3.07198 -0.00006 0.00000 0.00037 0.00037 3.07235 D36 0.30940 -0.00007 0.00000 -0.00147 -0.00147 0.30793 D37 -1.12709 0.00005 0.00000 -0.00169 -0.00169 -1.12877 D38 0.60857 -0.00006 0.00000 -0.00292 -0.00292 0.60565 D39 -3.07161 0.00004 0.00000 -0.00045 -0.00046 -3.07207 D40 1.63550 0.00006 0.00000 0.00017 0.00017 1.63567 D41 -2.91203 -0.00005 0.00000 -0.00107 -0.00107 -2.91310 D42 -0.30903 0.00005 0.00000 0.00140 0.00140 -0.30763 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.002319 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-2.727181D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200232 -0.618329 2.023957 2 6 0 -0.583795 0.477474 2.330305 3 6 0 -1.937345 0.499159 2.053123 4 6 0 -2.008313 0.419068 -0.078904 5 6 0 -0.676136 0.373465 -0.442911 6 6 0 0.129845 -0.697804 -0.108116 7 1 0 1.259871 -0.577513 2.194195 8 1 0 -0.087070 1.424467 2.453317 9 1 0 -0.191327 1.307433 -0.669472 10 1 0 -0.299759 -1.682243 -0.086035 11 1 0 1.175638 -0.671109 -0.351232 12 1 0 -0.228595 -1.600109 2.104214 13 1 0 -2.504315 1.390831 2.245390 14 1 0 -2.497399 -0.413951 2.135413 15 1 0 -2.569961 -0.496457 -0.055068 16 1 0 -2.589304 1.294928 -0.299808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381786 0.000000 3 C 2.412232 1.381809 0.000000 4 C 3.221162 2.799456 2.134711 0.000000 5 C 2.799485 2.776703 2.799399 1.381765 0.000000 6 C 2.134714 2.799368 3.221328 2.412463 1.381778 7 H 1.074003 2.128527 3.376583 4.103800 3.406877 8 H 2.107109 1.076412 2.107099 3.333788 3.136836 9 H 3.334132 3.137121 3.333828 2.106988 1.076413 10 H 2.415362 3.253269 3.466440 2.708268 2.120131 11 H 2.568215 3.406684 4.103793 3.376417 2.128053 12 H 1.074348 2.119820 2.707280 3.465613 3.253173 13 H 3.376437 2.128339 1.074011 2.567622 3.406499 14 H 2.707656 2.120024 1.074339 2.415849 3.253425 15 H 3.465712 3.253214 2.415766 1.074338 2.119849 16 H 4.103894 3.407021 2.567993 1.074002 2.128329 6 7 8 9 10 6 C 0.000000 7 H 2.567501 0.000000 8 H 3.333471 2.426792 0.000000 9 H 2.106952 3.722846 3.126720 0.000000 10 H 1.074322 2.975286 4.018109 3.048002 0.000000 11 H 1.074012 2.548540 3.721742 2.425798 1.808181 12 H 2.415996 1.808129 3.047944 4.018522 2.192943 13 H 4.103680 4.248069 2.426404 3.722001 4.442904 14 H 3.466469 3.761287 3.048037 4.018521 3.372390 15 H 2.707823 4.442225 4.018294 3.047853 2.561418 16 H 3.376611 4.954012 3.722587 2.426335 3.761816 11 12 13 14 15 11 H 0.000000 12 H 2.977268 0.000000 13 H 4.953392 3.760924 0.000000 14 H 4.443055 2.560354 1.808143 0.000000 15 H 3.761347 3.370836 2.976285 2.193234 0.000000 16 H 4.247674 4.442241 2.548422 2.976410 1.808129 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.067238 -1.206207 -0.178698 2 6 0 -1.388307 -0.000250 0.414526 3 6 0 -1.067571 1.206025 -0.178284 4 6 0 1.067141 1.206326 -0.178689 5 6 0 1.388395 0.000246 0.414136 6 6 0 1.067476 -1.206137 -0.178285 7 1 0 -1.273794 -2.124346 0.338832 8 1 0 -1.563006 -0.000434 1.476668 9 1 0 1.563714 0.000408 1.476176 10 1 0 1.096448 -1.281043 -1.249601 11 1 0 1.274746 -2.123489 0.340372 12 1 0 -1.096495 -1.279875 -1.250118 13 1 0 -1.274232 2.123722 0.340003 14 1 0 -1.097092 1.280479 -1.249633 15 1 0 1.096142 1.280375 -1.250079 16 1 0 1.274190 2.124184 0.339139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354821 3.7696998 2.3850800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9499770129 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000121 0.000165 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602797230 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033862 0.000090857 0.000464374 2 6 -0.000091890 -0.000195020 -0.000011910 3 6 0.000065690 0.000113917 0.000449139 4 6 0.000023277 -0.000010742 -0.000468792 5 6 -0.000084194 -0.000151264 0.000014396 6 6 0.000006984 0.000068838 -0.000481714 7 1 -0.000015448 0.000067952 -0.000015709 8 1 -0.000020898 -0.000043410 0.000055695 9 1 -0.000022289 -0.000039966 -0.000049866 10 1 -0.000032126 0.000028676 0.000064958 11 1 0.000000932 0.000017028 0.000057683 12 1 -0.000011231 0.000018159 -0.000100827 13 1 0.000042453 0.000012429 -0.000021471 14 1 0.000035612 -0.000007716 -0.000092126 15 1 0.000021521 0.000001753 0.000095991 16 1 0.000047746 0.000028509 0.000040179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481714 RMS 0.000147207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371585 RMS 0.000073579 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09011 0.00799 0.01363 0.01675 0.01926 Eigenvalues --- 0.02376 0.03342 0.03577 0.03700 0.03747 Eigenvalues --- 0.04779 0.05025 0.05476 0.05945 0.05988 Eigenvalues --- 0.06013 0.06485 0.06976 0.07137 0.07248 Eigenvalues --- 0.07472 0.07812 0.12770 0.13528 0.15140 Eigenvalues --- 0.15454 0.17855 0.21690 0.39979 0.40325 Eigenvalues --- 0.40589 0.40611 0.40746 0.40776 0.40828 Eigenvalues --- 0.41078 0.41134 0.41166 0.43879 0.51571 Eigenvalues --- 0.54626 0.675681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R13 1 0.56146 -0.54613 0.15455 -0.15399 -0.15351 R10 R5 D42 D17 D36 1 0.15269 0.15116 0.14668 -0.14275 0.13396 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.15399 0.00002 -0.09011 2 R2 -0.58299 0.56146 -0.00012 0.00799 3 R3 0.00409 0.00222 -0.00002 0.01363 4 R4 0.00301 0.00105 0.00023 0.01675 5 R5 -0.05316 0.15116 -0.00004 0.01926 6 R6 0.00000 0.00017 -0.00017 0.02376 7 R7 0.58299 -0.54613 -0.00001 0.03342 8 R8 -0.00409 -0.00239 0.00000 0.03577 9 R9 -0.00301 -0.00156 0.00000 0.03700 10 R10 -0.05319 0.15269 0.00001 0.03747 11 R11 -0.00301 -0.00164 -0.00004 0.04779 12 R12 -0.00409 -0.00262 -0.00004 0.05025 13 R13 0.05320 -0.15351 -0.00004 0.05476 14 R14 0.00000 -0.00020 0.00002 0.05945 15 R15 0.00301 0.00163 0.00000 0.05988 16 R16 0.00409 0.00232 0.00000 0.06013 17 A1 0.10990 -0.09224 0.00003 0.06485 18 A2 -0.04470 0.03967 0.00002 0.06976 19 A3 -0.01490 0.05221 -0.00004 0.07137 20 A4 0.04299 -0.02895 0.00001 0.07248 21 A5 0.00044 -0.07728 -0.00002 0.07472 22 A6 -0.02111 0.01041 0.00005 0.07812 23 A7 0.00002 0.00175 0.00000 0.12770 24 A8 -0.00679 0.01676 0.00000 0.13528 25 A9 0.00677 -0.01596 -0.00009 0.15140 26 A10 -0.10989 0.08914 0.00001 0.15454 27 A11 0.04469 -0.03989 0.00055 0.17855 28 A12 0.01491 -0.05128 -0.00002 0.21690 29 A13 -0.04301 0.03830 0.00000 0.39979 30 A14 -0.00043 0.07054 0.00000 0.40325 31 A15 0.02111 -0.01095 0.00000 0.40589 32 A16 -0.10993 0.09940 0.00000 0.40611 33 A17 -0.00040 0.06019 0.00000 0.40746 34 A18 -0.04302 0.02755 0.00000 0.40776 35 A19 0.01488 -0.05223 -0.00006 0.40828 36 A20 0.04478 -0.03764 0.00000 0.41078 37 A21 0.02112 -0.00719 -0.00004 0.41134 38 A22 -0.00002 0.00152 -0.00003 0.41166 39 A23 0.00678 -0.01661 0.00000 0.43879 40 A24 -0.00676 0.01362 0.00000 0.51571 41 A25 0.10992 -0.09940 -0.00003 0.54626 42 A26 0.00039 -0.06053 -0.00024 0.67568 43 A27 0.04305 -0.04465 0.000001000.00000 44 A28 -0.01486 0.05438 0.000001000.00000 45 A29 -0.04477 0.04074 0.000001000.00000 46 A30 -0.02111 0.01095 0.000001000.00000 47 D1 0.05554 -0.04609 0.000001000.00000 48 D2 0.05415 -0.05037 0.000001000.00000 49 D3 0.16507 -0.12812 0.000001000.00000 50 D4 0.16368 -0.13240 0.000001000.00000 51 D5 -0.00559 0.08341 0.000001000.00000 52 D6 -0.00699 0.07914 0.000001000.00000 53 D7 -0.00002 0.00416 0.000001000.00000 54 D8 -0.00331 -0.01798 0.000001000.00000 55 D9 0.01296 -0.00974 0.000001000.00000 56 D10 -0.01296 0.00962 0.000001000.00000 57 D11 -0.01624 -0.01252 0.000001000.00000 58 D12 0.00003 -0.00428 0.000001000.00000 59 D13 0.00329 0.02029 0.000001000.00000 60 D14 0.00001 -0.00184 0.000001000.00000 61 D15 0.01628 0.00639 0.000001000.00000 62 D16 0.05556 -0.05143 0.000001000.00000 63 D17 0.16506 -0.14275 0.000001000.00000 64 D18 -0.00560 0.06857 0.000001000.00000 65 D19 0.05416 -0.04041 0.000001000.00000 66 D20 0.16367 -0.13174 0.000001000.00000 67 D21 -0.00699 0.07959 0.000001000.00000 68 D22 0.00002 0.00568 0.000001000.00000 69 D23 -0.00329 -0.01427 0.000001000.00000 70 D24 0.01297 -0.00436 0.000001000.00000 71 D25 -0.01294 0.01362 0.000001000.00000 72 D26 -0.01625 -0.00633 0.000001000.00000 73 D27 0.00002 0.00358 0.000001000.00000 74 D28 0.00332 0.02335 0.000001000.00000 75 D29 0.00000 0.00340 0.000001000.00000 76 D30 0.01627 0.01330 0.000001000.00000 77 D31 -0.05551 0.04606 0.000001000.00000 78 D32 -0.05412 0.04770 0.000001000.00000 79 D33 0.00562 -0.06741 0.000001000.00000 80 D34 0.00701 -0.06577 0.000001000.00000 81 D35 -0.16503 0.13232 0.000001000.00000 82 D36 -0.16364 0.13396 0.000001000.00000 83 D37 -0.05554 0.04853 0.000001000.00000 84 D38 0.00562 -0.06470 0.000001000.00000 85 D39 -0.16502 0.15455 0.000001000.00000 86 D40 -0.05415 0.04067 0.000001000.00000 87 D41 0.00702 -0.07256 0.000001000.00000 88 D42 -0.16363 0.14668 0.000001000.00000 RFO step: Lambda0=3.465285864D-09 Lambda=-8.16641875D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199137 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61120 -0.00013 0.00000 -0.00053 -0.00053 2.61067 R2 4.03403 0.00037 0.00000 0.00801 0.00801 4.04203 R3 2.02957 -0.00002 0.00000 -0.00014 -0.00014 2.02943 R4 2.03022 -0.00002 0.00000 -0.00016 -0.00016 2.03006 R5 2.61124 -0.00012 0.00000 -0.00065 -0.00065 2.61059 R6 2.03412 -0.00004 0.00000 -0.00005 -0.00005 2.03407 R7 4.03402 0.00036 0.00000 0.00835 0.00835 4.04237 R8 2.02959 -0.00002 0.00000 -0.00012 -0.00012 2.02947 R9 2.03021 -0.00002 0.00000 -0.00017 -0.00017 2.03003 R10 2.61116 -0.00009 0.00000 -0.00053 -0.00053 2.61063 R11 2.03021 -0.00001 0.00000 -0.00013 -0.00013 2.03008 R12 2.02957 -0.00001 0.00000 -0.00008 -0.00008 2.02949 R13 2.61118 -0.00010 0.00000 -0.00052 -0.00052 2.61066 R14 2.03413 -0.00003 0.00000 -0.00007 -0.00007 2.03405 R15 2.03017 -0.00001 0.00000 -0.00014 -0.00014 2.03003 R16 2.02959 -0.00001 0.00000 -0.00009 -0.00009 2.02950 A1 1.80518 0.00003 0.00000 -0.00091 -0.00091 1.80428 A2 2.08809 -0.00003 0.00000 0.00002 0.00002 2.08812 A3 2.07335 0.00002 0.00000 0.00052 0.00052 2.07387 A4 1.76426 0.00004 0.00000 -0.00108 -0.00108 1.76318 A5 1.59823 -0.00012 0.00000 -0.00161 -0.00161 1.59662 A6 2.00061 0.00004 0.00000 0.00135 0.00135 2.00195 A7 2.12207 0.00006 0.00000 0.00118 0.00118 2.12325 A8 2.05013 -0.00004 0.00000 -0.00015 -0.00015 2.04998 A9 2.05008 -0.00003 0.00000 0.00000 0.00000 2.05008 A10 1.80526 0.00004 0.00000 -0.00077 -0.00077 1.80449 A11 2.08774 -0.00002 0.00000 -0.00004 -0.00004 2.08770 A12 2.07366 0.00001 0.00000 0.00070 0.00070 2.07436 A13 1.76440 0.00003 0.00000 -0.00048 -0.00048 1.76391 A14 1.59808 -0.00012 0.00000 -0.00222 -0.00221 1.59587 A15 2.00064 0.00003 0.00000 0.00113 0.00113 2.00177 A16 1.80523 0.00003 0.00000 -0.00137 -0.00137 1.80386 A17 1.59799 -0.00011 0.00000 -0.00260 -0.00260 1.59540 A18 1.76482 0.00001 0.00000 -0.00144 -0.00144 1.76339 A19 2.07344 0.00003 0.00000 0.00145 0.00144 2.07488 A20 2.08780 -0.00002 0.00000 0.00023 0.00022 2.08802 A21 2.00063 0.00003 0.00000 0.00114 0.00113 2.00176 A22 2.12248 0.00005 0.00000 0.00116 0.00116 2.12363 A23 2.04996 -0.00003 0.00000 -0.00015 -0.00016 2.04981 A24 2.04989 -0.00003 0.00000 0.00017 0.00017 2.05006 A25 1.80530 0.00002 0.00000 -0.00111 -0.00111 1.80419 A26 1.59757 -0.00009 0.00000 -0.00210 -0.00210 1.59547 A27 1.76507 0.00001 0.00000 -0.00113 -0.00113 1.76394 A28 2.07390 0.00000 0.00000 0.00092 0.00092 2.07482 A29 2.08731 0.00000 0.00000 0.00047 0.00047 2.08778 A30 2.00073 0.00002 0.00000 0.00085 0.00084 2.00157 D1 1.12975 -0.00010 0.00000 0.00239 0.00239 1.13214 D2 -1.63456 -0.00007 0.00000 -0.00070 -0.00070 -1.63526 D3 3.07233 -0.00004 0.00000 0.00041 0.00041 3.07274 D4 0.30801 -0.00002 0.00000 -0.00267 -0.00267 0.30534 D5 -0.60519 0.00002 0.00000 0.00467 0.00467 -0.60052 D6 2.91368 0.00004 0.00000 0.00159 0.00159 2.91526 D7 -0.00075 0.00000 0.00000 -0.00240 -0.00240 -0.00315 D8 -2.09780 0.00002 0.00000 -0.00256 -0.00256 -2.10036 D9 2.16986 0.00001 0.00000 -0.00280 -0.00280 2.16705 D10 -2.17183 0.00000 0.00000 -0.00161 -0.00161 -2.17344 D11 2.01431 0.00002 0.00000 -0.00176 -0.00176 2.01254 D12 -0.00123 0.00002 0.00000 -0.00201 -0.00201 -0.00323 D13 2.09589 -0.00001 0.00000 -0.00248 -0.00248 2.09340 D14 -0.00116 0.00001 0.00000 -0.00264 -0.00264 -0.00380 D15 -2.01669 0.00001 0.00000 -0.00289 -0.00289 -2.01958 D16 -1.12935 0.00010 0.00000 0.00017 0.00017 -1.12918 D17 -3.07198 0.00004 0.00000 0.00132 0.00132 -3.07066 D18 0.60557 -0.00001 0.00000 -0.00269 -0.00269 0.60288 D19 1.63498 0.00008 0.00000 0.00322 0.00322 1.63820 D20 -0.30765 0.00002 0.00000 0.00437 0.00437 -0.30328 D21 -2.91329 -0.00004 0.00000 0.00036 0.00036 -2.91293 D22 -0.00013 -0.00002 0.00000 -0.00281 -0.00281 -0.00293 D23 2.09655 -0.00001 0.00000 -0.00229 -0.00229 2.09426 D24 -2.17114 -0.00001 0.00000 -0.00190 -0.00190 -2.17304 D25 2.17065 -0.00001 0.00000 -0.00336 -0.00336 2.16730 D26 -2.01586 0.00000 0.00000 -0.00284 -0.00284 -2.01870 D27 -0.00036 0.00000 0.00000 -0.00245 -0.00245 -0.00281 D28 -2.09706 0.00001 0.00000 -0.00276 -0.00276 -2.09982 D29 -0.00039 0.00001 0.00000 -0.00225 -0.00225 -0.00263 D30 2.01511 0.00002 0.00000 -0.00185 -0.00185 2.01326 D31 1.12918 -0.00008 0.00000 0.00318 0.00318 1.13235 D32 -1.63525 -0.00006 0.00000 -0.00035 -0.00035 -1.63560 D33 -0.60555 0.00002 0.00000 0.00660 0.00660 -0.59895 D34 2.91321 0.00005 0.00000 0.00308 0.00308 2.91629 D35 3.07235 -0.00006 0.00000 0.00053 0.00053 3.07288 D36 0.30793 -0.00003 0.00000 -0.00299 -0.00300 0.30493 D37 -1.12877 0.00009 0.00000 -0.00069 -0.00069 -1.12946 D38 0.60565 0.00000 0.00000 -0.00354 -0.00354 0.60210 D39 -3.07207 0.00007 0.00000 0.00127 0.00127 -3.07080 D40 1.63567 0.00006 0.00000 0.00277 0.00277 1.63844 D41 -2.91310 -0.00003 0.00000 -0.00008 -0.00008 -2.91318 D42 -0.30763 0.00004 0.00000 0.00473 0.00473 -0.30290 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.005137 0.001800 NO RMS Displacement 0.001992 0.001200 NO Predicted change in Energy=-4.081446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199502 -0.619312 2.025789 2 6 0 -0.583733 0.477014 2.331035 3 6 0 -1.937178 0.500434 2.055195 4 6 0 -2.008838 0.417582 -0.081128 5 6 0 -0.676485 0.373345 -0.443586 6 6 0 0.130726 -0.697216 -0.110637 7 1 0 1.259119 -0.578900 2.195777 8 1 0 -0.086059 1.423302 2.455396 9 1 0 -0.192939 1.307707 -0.671034 10 1 0 -0.297295 -1.682240 -0.087475 11 1 0 1.176877 -0.668391 -0.351753 12 1 0 -0.230508 -1.600711 2.103186 13 1 0 -2.502315 1.393528 2.245899 14 1 0 -2.498620 -0.411816 2.136370 15 1 0 -2.569677 -0.498244 -0.053258 16 1 0 -2.590311 1.293225 -0.301411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381507 0.000000 3 C 2.412488 1.381467 0.000000 4 C 3.223509 2.802317 2.139130 0.000000 5 C 2.801880 2.778105 2.801679 1.381484 0.000000 6 C 2.138952 2.801969 3.225124 2.412753 1.381501 7 H 1.073927 2.128228 3.376543 4.105705 3.408748 8 H 2.106746 1.076385 2.106772 3.338039 3.139285 9 H 3.337704 3.139297 3.335624 2.106609 1.076375 10 H 2.417128 3.254783 3.470492 2.708998 2.120384 11 H 2.571065 3.407205 4.105714 3.376589 2.128050 12 H 1.074264 2.119817 2.707367 3.465139 3.252973 13 H 3.376357 2.127957 1.073948 2.571194 3.407016 14 H 2.708347 2.120073 1.074247 2.417661 3.254663 15 H 3.464887 3.252684 2.417227 1.074270 2.120425 16 H 4.105693 3.409154 2.570738 1.073958 2.128174 6 7 8 9 10 6 C 0.000000 7 H 2.570373 0.000000 8 H 3.335884 2.426050 0.000000 9 H 2.106780 3.726441 3.130391 0.000000 10 H 1.074248 2.975403 4.019354 3.048149 0.000000 11 H 1.073965 2.550427 3.721595 2.425551 1.808568 12 H 2.418223 1.808773 3.047880 4.019527 2.193195 13 H 4.105773 4.247513 2.425504 3.721435 4.446020 14 H 3.470440 3.761921 3.047932 4.019259 3.377173 15 H 2.708331 4.441210 4.019209 3.048277 2.562564 16 H 3.376728 4.955695 3.726685 2.425742 3.762590 11 12 13 14 15 11 H 0.000000 12 H 2.979375 0.000000 13 H 4.953358 3.761242 0.000000 14 H 4.445882 2.561036 1.808668 0.000000 15 H 3.762276 3.367105 2.978164 2.192485 0.000000 16 H 4.247609 4.441354 2.550802 2.976299 1.808692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.066939 -1.207882 -0.179918 2 6 0 -1.389123 -0.002983 0.414201 3 6 0 -1.071930 1.204598 -0.177057 4 6 0 1.067194 1.207999 -0.179945 5 6 0 1.388976 0.002975 0.414083 6 6 0 1.072009 -1.204747 -0.177088 7 1 0 -1.271607 -2.126569 0.337232 8 1 0 -1.565208 -0.004653 1.476085 9 1 0 1.565169 0.004723 1.475938 10 1 0 1.100042 -1.281244 -1.248242 11 1 0 1.278806 -2.121050 0.343514 12 1 0 -1.093150 -1.280386 -1.251412 13 1 0 -1.278797 2.120933 0.343424 14 1 0 -1.100425 1.280637 -1.248231 15 1 0 1.092057 1.281306 -1.251423 16 1 0 1.271992 2.126549 0.337462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349182 3.7616706 2.3816213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8645617805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000023 -0.000888 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602801523 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029671 0.000106054 0.000085525 2 6 -0.000018765 -0.000087883 0.000049177 3 6 0.000037247 0.000101614 0.000140663 4 6 0.000091140 0.000106396 -0.000026839 5 6 -0.000180900 -0.000143351 -0.000139191 6 6 0.000066525 0.000049192 0.000048615 7 1 0.000001930 -0.000024240 0.000022762 8 1 -0.000009988 -0.000015370 0.000006467 9 1 -0.000002763 -0.000018957 -0.000015411 10 1 -0.000031312 0.000018716 -0.000008519 11 1 -0.000021015 -0.000020887 -0.000028809 12 1 0.000038462 -0.000022768 -0.000030360 13 1 -0.000031400 -0.000026301 0.000025198 14 1 -0.000007602 -0.000001854 -0.000049765 15 1 0.000040797 0.000002358 -0.000076455 16 1 -0.000002027 -0.000022720 -0.000003060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180900 RMS 0.000062024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153283 RMS 0.000034955 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09013 0.01033 0.01397 0.01821 0.01936 Eigenvalues --- 0.02299 0.03345 0.03613 0.03714 0.03785 Eigenvalues --- 0.04662 0.05086 0.05447 0.05977 0.05988 Eigenvalues --- 0.06015 0.06452 0.06970 0.07110 0.07261 Eigenvalues --- 0.07481 0.07798 0.12785 0.13547 0.14769 Eigenvalues --- 0.15443 0.15711 0.21716 0.39978 0.40325 Eigenvalues --- 0.40589 0.40611 0.40749 0.40778 0.40817 Eigenvalues --- 0.41078 0.41126 0.41163 0.43888 0.51585 Eigenvalues --- 0.54626 0.673571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 D39 R1 R10 1 0.55488 -0.55263 0.15462 -0.15368 0.15320 R13 R5 D17 D42 D36 1 -0.15295 0.15154 -0.14368 0.14316 0.13643 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.15368 -0.00004 -0.09013 2 R2 -0.58297 0.55488 -0.00002 0.01033 3 R3 0.00409 0.00233 -0.00002 0.01397 4 R4 0.00301 0.00118 0.00002 0.01821 5 R5 -0.05319 0.15154 0.00000 0.01936 6 R6 0.00000 0.00030 -0.00003 0.02299 7 R7 0.58300 -0.55263 -0.00003 0.03345 8 R8 -0.00409 -0.00229 -0.00004 0.03613 9 R9 -0.00301 -0.00142 -0.00003 0.03714 10 R10 -0.05317 0.15320 -0.00006 0.03785 11 R11 -0.00301 -0.00154 -0.00001 0.04662 12 R12 -0.00409 -0.00258 -0.00004 0.05086 13 R13 0.05321 -0.15295 -0.00001 0.05447 14 R14 0.00000 -0.00014 -0.00003 0.05977 15 R15 0.00301 0.00173 -0.00006 0.05988 16 R16 0.00409 0.00237 -0.00001 0.06015 17 A1 0.10993 -0.09153 0.00003 0.06452 18 A2 -0.04452 0.03912 0.00000 0.06970 19 A3 -0.01461 0.05184 0.00001 0.07110 20 A4 0.04303 -0.02726 0.00004 0.07261 21 A5 0.00036 -0.07627 -0.00003 0.07481 22 A6 -0.02095 0.00880 -0.00004 0.07798 23 A7 0.00019 0.00144 -0.00002 0.12785 24 A8 -0.00689 0.01657 0.00000 0.13547 25 A9 0.00671 -0.01631 0.00018 0.14769 26 A10 -0.10993 0.08982 0.00002 0.15443 27 A11 0.04448 -0.04004 0.00018 0.15711 28 A12 0.01469 -0.05112 -0.00001 0.21716 29 A13 -0.04301 0.03950 0.00001 0.39978 30 A14 -0.00036 0.07170 0.00001 0.40325 31 A15 0.02095 -0.01182 0.00001 0.40589 32 A16 -0.10993 0.10175 0.00000 0.40611 33 A17 -0.00027 0.06179 0.00002 0.40749 34 A18 -0.04304 0.02858 0.00002 0.40778 35 A19 0.01447 -0.05335 -0.00002 0.40817 36 A20 0.04447 -0.03718 -0.00001 0.41078 37 A21 0.02087 -0.00810 -0.00002 0.41126 38 A22 -0.00019 0.00029 -0.00001 0.41163 39 A23 0.00689 -0.01652 -0.00004 0.43888 40 A24 -0.00670 0.01355 0.00007 0.51585 41 A25 0.10991 -0.09729 0.00007 0.54626 42 A26 0.00034 -0.05903 -0.00006 0.67357 43 A27 0.04301 -0.04356 0.000001000.00000 44 A28 -0.01463 0.05281 0.000001000.00000 45 A29 -0.04445 0.04030 0.000001000.00000 46 A30 -0.02091 0.00956 0.000001000.00000 47 D1 0.05550 -0.04860 0.000001000.00000 48 D2 0.05412 -0.05036 0.000001000.00000 49 D3 0.16511 -0.12822 0.000001000.00000 50 D4 0.16373 -0.12998 0.000001000.00000 51 D5 -0.00567 0.07948 0.000001000.00000 52 D6 -0.00704 0.07772 0.000001000.00000 53 D7 -0.00014 0.00606 0.000001000.00000 54 D8 -0.00332 -0.01564 0.000001000.00000 55 D9 0.01287 -0.00671 0.000001000.00000 56 D10 -0.01298 0.01088 0.000001000.00000 57 D11 -0.01617 -0.01082 0.000001000.00000 58 D12 0.00002 -0.00189 0.000001000.00000 59 D13 0.00320 0.02257 0.000001000.00000 60 D14 0.00002 0.00087 0.000001000.00000 61 D15 0.01621 0.00980 0.000001000.00000 62 D16 0.05553 -0.05048 0.000001000.00000 63 D17 0.16510 -0.14368 0.000001000.00000 64 D18 -0.00566 0.07145 0.000001000.00000 65 D19 0.05413 -0.04201 0.000001000.00000 66 D20 0.16371 -0.13521 0.000001000.00000 67 D21 -0.00706 0.07992 0.000001000.00000 68 D22 0.00013 0.00714 0.000001000.00000 69 D23 -0.00317 -0.01363 0.000001000.00000 70 D24 0.01300 -0.00443 0.000001000.00000 71 D25 -0.01289 0.01553 0.000001000.00000 72 D26 -0.01619 -0.00524 0.000001000.00000 73 D27 -0.00002 0.00396 0.000001000.00000 74 D28 0.00332 0.02458 0.000001000.00000 75 D29 0.00002 0.00381 0.000001000.00000 76 D30 0.01619 0.01301 0.000001000.00000 77 D31 -0.05546 0.04176 0.000001000.00000 78 D32 -0.05410 0.04708 0.000001000.00000 79 D33 0.00575 -0.07487 0.000001000.00000 80 D34 0.00710 -0.06954 0.000001000.00000 81 D35 -0.16508 0.13111 0.000001000.00000 82 D36 -0.16373 0.13643 0.000001000.00000 83 D37 -0.05556 0.05125 0.000001000.00000 84 D38 0.00566 -0.05959 0.000001000.00000 85 D39 -0.16514 0.15462 0.000001000.00000 86 D40 -0.05414 0.03980 0.000001000.00000 87 D41 0.00707 -0.07104 0.000001000.00000 88 D42 -0.16373 0.14316 0.000001000.00000 RFO step: Lambda0=1.880621860D-08 Lambda=-1.00112228D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058907 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61067 -0.00001 0.00000 -0.00017 -0.00017 2.61050 R2 4.04203 0.00010 0.00000 0.00133 0.00133 4.04337 R3 2.02943 0.00000 0.00000 0.00002 0.00002 2.02945 R4 2.03006 0.00000 0.00000 0.00000 0.00000 2.03006 R5 2.61059 0.00002 0.00000 0.00010 0.00010 2.61069 R6 2.03407 -0.00002 0.00000 -0.00001 -0.00001 2.03406 R7 4.04237 0.00015 0.00000 0.00107 0.00107 4.04344 R8 2.02947 0.00000 0.00000 0.00000 0.00000 2.02947 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61063 -0.00012 0.00000 -0.00018 -0.00018 2.61044 R11 2.03008 -0.00003 0.00000 -0.00004 -0.00004 2.03004 R12 2.02949 -0.00002 0.00000 -0.00006 -0.00006 2.02942 R13 2.61066 0.00000 0.00000 0.00001 0.00001 2.61066 R14 2.03405 -0.00001 0.00000 0.00000 0.00000 2.03405 R15 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.02950 -0.00001 0.00000 -0.00003 -0.00003 2.02947 A1 1.80428 0.00001 0.00000 -0.00024 -0.00024 1.80404 A2 2.08812 0.00001 0.00000 0.00027 0.00027 2.08838 A3 2.07387 0.00001 0.00000 0.00041 0.00041 2.07428 A4 1.76318 0.00004 0.00000 0.00001 0.00001 1.76318 A5 1.59662 -0.00006 0.00000 -0.00065 -0.00065 1.59597 A6 2.00195 -0.00002 0.00000 -0.00025 -0.00025 2.00170 A7 2.12325 0.00002 0.00000 0.00051 0.00051 2.12376 A8 2.04998 -0.00001 0.00000 -0.00008 -0.00008 2.04991 A9 2.05008 -0.00002 0.00000 -0.00022 -0.00022 2.04986 A10 1.80449 0.00000 0.00000 0.00002 0.00002 1.80451 A11 2.08770 0.00001 0.00000 0.00007 0.00007 2.08777 A12 2.07436 0.00000 0.00000 0.00037 0.00037 2.07473 A13 1.76391 0.00003 0.00000 0.00021 0.00021 1.76412 A14 1.59587 -0.00005 0.00000 -0.00084 -0.00084 1.59502 A15 2.00177 -0.00001 0.00000 -0.00015 -0.00015 2.00162 A16 1.80386 0.00003 0.00000 0.00024 0.00024 1.80409 A17 1.59540 0.00001 0.00000 0.00065 0.00065 1.59605 A18 1.76339 0.00002 0.00000 0.00028 0.00028 1.76367 A19 2.07488 -0.00005 0.00000 -0.00094 -0.00094 2.07394 A20 2.08802 0.00001 0.00000 0.00025 0.00025 2.08827 A21 2.00176 0.00001 0.00000 0.00008 0.00008 2.00184 A22 2.12363 0.00003 0.00000 0.00013 0.00013 2.12376 A23 2.04981 0.00000 0.00000 0.00017 0.00017 2.04998 A24 2.05006 -0.00003 0.00000 -0.00022 -0.00022 2.04984 A25 1.80419 0.00004 0.00000 0.00039 0.00039 1.80459 A26 1.59547 -0.00002 0.00000 -0.00058 -0.00058 1.59489 A27 1.76394 0.00002 0.00000 0.00050 0.00050 1.76444 A28 2.07482 -0.00002 0.00000 -0.00011 -0.00011 2.07471 A29 2.08778 -0.00001 0.00000 -0.00020 -0.00020 2.08758 A30 2.00157 0.00001 0.00000 0.00014 0.00014 2.00171 D1 1.13214 -0.00007 0.00000 -0.00020 -0.00020 1.13193 D2 -1.63526 -0.00005 0.00000 -0.00078 -0.00078 -1.63604 D3 3.07274 -0.00001 0.00000 -0.00023 -0.00023 3.07251 D4 0.30534 0.00001 0.00000 -0.00081 -0.00081 0.30453 D5 -0.60052 -0.00001 0.00000 0.00058 0.00058 -0.59995 D6 2.91526 0.00001 0.00000 0.00000 0.00000 2.91526 D7 -0.00315 0.00001 0.00000 -0.00010 -0.00010 -0.00325 D8 -2.10036 0.00003 0.00000 0.00012 0.00012 -2.10024 D9 2.16705 0.00002 0.00000 0.00005 0.00005 2.16710 D10 -2.17344 -0.00002 0.00000 -0.00030 -0.00030 -2.17374 D11 2.01254 0.00000 0.00000 -0.00009 -0.00009 2.01246 D12 -0.00323 -0.00001 0.00000 -0.00016 -0.00016 -0.00339 D13 2.09340 0.00001 0.00000 0.00010 0.00010 2.09351 D14 -0.00380 0.00003 0.00000 0.00032 0.00032 -0.00348 D15 -2.01958 0.00002 0.00000 0.00025 0.00025 -2.01933 D16 -1.12918 0.00004 0.00000 0.00023 0.00023 -1.12895 D17 -3.07066 0.00000 0.00000 -0.00007 -0.00007 -3.07073 D18 0.60288 -0.00002 0.00000 -0.00064 -0.00064 0.60224 D19 1.63820 0.00003 0.00000 0.00084 0.00084 1.63903 D20 -0.30328 -0.00002 0.00000 0.00053 0.00053 -0.30275 D21 -2.91293 -0.00003 0.00000 -0.00003 -0.00003 -2.91296 D22 -0.00293 0.00001 0.00000 -0.00027 -0.00027 -0.00320 D23 2.09426 -0.00003 0.00000 -0.00101 -0.00101 2.09324 D24 -2.17304 -0.00002 0.00000 -0.00075 -0.00075 -2.17379 D25 2.16730 0.00004 0.00000 -0.00009 -0.00009 2.16721 D26 -2.01870 0.00000 0.00000 -0.00084 -0.00084 -2.01954 D27 -0.00281 0.00001 0.00000 -0.00057 -0.00057 -0.00338 D28 -2.09982 0.00002 0.00000 -0.00041 -0.00041 -2.10023 D29 -0.00263 -0.00002 0.00000 -0.00116 -0.00116 -0.00379 D30 2.01326 -0.00001 0.00000 -0.00089 -0.00089 2.01236 D31 1.13235 -0.00007 0.00000 -0.00053 -0.00053 1.13182 D32 -1.63560 -0.00004 0.00000 -0.00073 -0.00073 -1.63632 D33 -0.59895 -0.00008 0.00000 -0.00113 -0.00113 -0.60008 D34 2.91629 -0.00004 0.00000 -0.00133 -0.00133 2.91496 D35 3.07288 -0.00002 0.00000 0.00010 0.00010 3.07298 D36 0.30493 0.00002 0.00000 -0.00009 -0.00009 0.30484 D37 -1.12946 0.00004 0.00000 0.00061 0.00061 -1.12885 D38 0.60210 0.00003 0.00000 0.00012 0.00012 0.60223 D39 -3.07080 -0.00001 0.00000 -0.00019 -0.00019 -3.07099 D40 1.63844 0.00001 0.00000 0.00089 0.00089 1.63932 D41 -2.91318 0.00000 0.00000 0.00040 0.00040 -2.91278 D42 -0.30290 -0.00004 0.00000 0.00008 0.00008 -0.30282 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002450 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-4.911778D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199672 -0.619373 2.026403 2 6 0 -0.583698 0.476778 2.331517 3 6 0 -1.937182 0.500706 2.055650 4 6 0 -2.008908 0.417687 -0.081232 5 6 0 -0.676746 0.373245 -0.443998 6 6 0 0.130698 -0.697045 -0.110731 7 1 0 1.259314 -0.579041 2.196320 8 1 0 -0.086026 1.422971 2.456550 9 1 0 -0.193159 1.307368 -0.672330 10 1 0 -0.297279 -1.682070 -0.087033 11 1 0 1.176690 -0.668110 -0.352451 12 1 0 -0.230019 -1.600971 2.103014 13 1 0 -2.502092 1.393911 2.246511 14 1 0 -2.499155 -0.411289 2.136000 15 1 0 -2.569181 -0.498481 -0.053991 16 1 0 -2.590661 1.293023 -0.301833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.412795 1.381519 0.000000 4 C 3.224197 2.802869 2.139697 0.000000 5 C 2.802906 2.779003 2.802353 1.381386 0.000000 6 C 2.139657 2.802284 3.225514 2.412759 1.381503 7 H 1.073936 2.128315 3.376867 4.106335 3.409759 8 H 2.106612 1.076379 2.106673 3.338923 3.140709 9 H 3.339133 3.140939 3.336794 2.106626 1.076373 10 H 2.417208 3.254542 3.470574 2.709001 2.120315 11 H 2.572137 3.407847 4.106249 3.376469 2.127916 12 H 1.074262 2.119987 2.708080 3.465596 3.253361 13 H 3.376579 2.128049 1.073948 2.571893 3.407709 14 H 2.709055 2.120346 1.074247 2.417367 3.254698 15 H 3.465430 3.253294 2.418343 1.074249 2.119745 16 H 4.106568 3.410086 2.571483 1.073925 2.128209 6 7 8 9 10 6 C 0.000000 7 H 2.571027 0.000000 8 H 3.336520 2.426049 0.000000 9 H 2.106644 3.727918 3.132847 0.000000 10 H 1.074244 2.975458 4.019417 3.047975 0.000000 11 H 1.073949 2.551665 3.722574 2.425143 1.808631 12 H 2.418236 1.808635 3.047941 4.020240 2.192579 13 H 4.106125 4.247733 2.425352 3.722673 4.446154 14 H 3.470675 3.762695 3.048025 4.019717 3.377132 15 H 2.707765 4.441595 4.020056 3.047772 2.561936 16 H 3.376786 4.956581 3.728104 2.426003 3.762568 11 12 13 14 15 11 H 0.000000 12 H 2.979659 0.000000 13 H 4.953783 3.761944 0.000000 14 H 4.446368 2.562306 1.808582 0.000000 15 H 3.761569 3.367467 2.979590 2.192845 0.000000 16 H 4.247533 4.441972 2.551877 2.975917 1.808693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.068620 -1.207052 -0.179897 2 6 0 -1.389500 -0.001786 0.413972 3 6 0 -1.071126 1.205740 -0.176886 4 6 0 1.068569 1.207047 -0.179909 5 6 0 1.389501 0.001801 0.413903 6 6 0 1.071035 -1.205710 -0.176902 7 1 0 -1.274107 -2.125585 0.337222 8 1 0 -1.566262 -0.003289 1.475737 9 1 0 1.566578 0.003253 1.475609 10 1 0 1.098466 -1.282299 -1.248061 11 1 0 1.277547 -2.122011 0.343781 12 1 0 -1.094109 -1.279946 -1.251380 13 1 0 -1.277279 2.122142 0.343761 14 1 0 -1.098708 1.282354 -1.248042 15 1 0 1.094133 1.279630 -1.251398 16 1 0 1.274587 2.125516 0.337087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348130 3.7597976 2.3806446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8424401677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000001 0.000474 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602802018 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027402 0.000039413 -0.000005368 2 6 -0.000054133 -0.000024207 0.000054023 3 6 0.000023241 0.000023568 -0.000000066 4 6 0.000022255 0.000011379 -0.000036916 5 6 0.000036512 -0.000047198 -0.000054883 6 6 0.000001119 0.000033450 -0.000032648 7 1 -0.000010900 0.000011730 0.000028069 8 1 0.000000760 -0.000009849 -0.000002831 9 1 -0.000007528 0.000002610 0.000005892 10 1 -0.000015079 0.000010013 -0.000002174 11 1 -0.000000835 -0.000037779 0.000004382 12 1 0.000007231 0.000001158 -0.000009265 13 1 -0.000011408 -0.000017973 0.000020616 14 1 0.000022794 -0.000009933 -0.000003703 15 1 -0.000037910 0.000011199 0.000030296 16 1 -0.000003520 0.000002419 0.000004578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054883 RMS 0.000024069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047986 RMS 0.000015125 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09051 0.01236 0.01344 0.01852 0.01934 Eigenvalues --- 0.02166 0.03398 0.03650 0.03731 0.04168 Eigenvalues --- 0.04860 0.05031 0.05628 0.05861 0.05982 Eigenvalues --- 0.06045 0.06488 0.06965 0.07146 0.07395 Eigenvalues --- 0.07548 0.07765 0.12791 0.13408 0.13557 Eigenvalues --- 0.15303 0.15532 0.21745 0.39977 0.40326 Eigenvalues --- 0.40589 0.40612 0.40750 0.40782 0.40815 Eigenvalues --- 0.41079 0.41120 0.41164 0.43899 0.51632 Eigenvalues --- 0.54673 0.672871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R1 D39 1 0.56271 -0.54517 0.15432 -0.15430 0.15413 R13 R5 D42 D17 D36 1 -0.15343 0.15020 0.14456 -0.14394 0.13424 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05316 -0.15430 0.00001 -0.09051 2 R2 -0.58300 0.56271 0.00002 0.01236 3 R3 0.00409 0.00208 0.00001 0.01344 4 R4 0.00301 0.00089 0.00002 0.01852 5 R5 -0.05320 0.15020 0.00000 0.01934 6 R6 0.00000 0.00004 -0.00002 0.02166 7 R7 0.58300 -0.54517 0.00001 0.03398 8 R8 -0.00409 -0.00250 0.00000 0.03650 9 R9 -0.00301 -0.00166 0.00000 0.03731 10 R10 -0.05317 0.15432 0.00000 0.04168 11 R11 -0.00301 -0.00111 0.00002 0.04860 12 R12 -0.00409 -0.00248 -0.00002 0.05031 13 R13 0.05321 -0.15343 -0.00005 0.05628 14 R14 0.00000 -0.00020 -0.00001 0.05861 15 R15 0.00301 0.00158 0.00000 0.05982 16 R16 0.00409 0.00227 0.00001 0.06045 17 A1 0.10993 -0.09081 -0.00001 0.06488 18 A2 -0.04449 0.03903 0.00000 0.06965 19 A3 -0.01454 0.05216 -0.00002 0.07146 20 A4 0.04302 -0.02589 -0.00001 0.07395 21 A5 0.00031 -0.07998 -0.00005 0.07548 22 A6 -0.02090 0.00915 0.00000 0.07765 23 A7 0.00017 0.00287 0.00000 0.12791 24 A8 -0.00688 0.01592 0.00009 0.13408 25 A9 0.00671 -0.01609 -0.00002 0.13557 26 A10 -0.10992 0.08945 0.00003 0.15303 27 A11 0.04448 -0.03988 -0.00002 0.15532 28 A12 0.01462 -0.05031 -0.00003 0.21745 29 A13 -0.04301 0.04100 0.00000 0.39977 30 A14 -0.00034 0.06819 0.00000 0.40326 31 A15 0.02091 -0.01151 0.00000 0.40589 32 A16 -0.10994 0.10342 -0.00001 0.40612 33 A17 -0.00033 0.05835 0.00000 0.40750 34 A18 -0.04303 0.02859 -0.00001 0.40782 35 A19 0.01455 -0.05327 -0.00001 0.40815 36 A20 0.04455 -0.03609 0.00000 0.41079 37 A21 0.02093 -0.00879 -0.00001 0.41120 38 A22 -0.00017 -0.00010 0.00000 0.41164 39 A23 0.00688 -0.01659 0.00001 0.43899 40 A24 -0.00671 0.01463 -0.00003 0.51632 41 A25 0.10993 -0.09676 0.00004 0.54673 42 A26 0.00033 -0.06204 -0.00002 0.67287 43 A27 0.04302 -0.04210 0.000001000.00000 44 A28 -0.01461 0.05198 0.000001000.00000 45 A29 -0.04452 0.04170 0.000001000.00000 46 A30 -0.02092 0.00944 0.000001000.00000 47 D1 0.05544 -0.04944 0.000001000.00000 48 D2 0.05408 -0.05425 0.000001000.00000 49 D3 0.16510 -0.12693 0.000001000.00000 50 D4 0.16374 -0.13173 0.000001000.00000 51 D5 -0.00572 0.08257 0.000001000.00000 52 D6 -0.00708 0.07777 0.000001000.00000 53 D7 -0.00015 0.00672 0.000001000.00000 54 D8 -0.00330 -0.01337 0.000001000.00000 55 D9 0.01291 -0.00380 0.000001000.00000 56 D10 -0.01302 0.01077 0.000001000.00000 57 D11 -0.01617 -0.00932 0.000001000.00000 58 D12 0.00005 0.00025 0.000001000.00000 59 D13 0.00316 0.02273 0.000001000.00000 60 D14 0.00001 0.00264 0.000001000.00000 61 D15 0.01622 0.01221 0.000001000.00000 62 D16 0.05553 -0.04905 0.000001000.00000 63 D17 0.16512 -0.14394 0.000001000.00000 64 D18 -0.00567 0.06881 0.000001000.00000 65 D19 0.05413 -0.03772 0.000001000.00000 66 D20 0.16371 -0.13261 0.000001000.00000 67 D21 -0.00708 0.08013 0.000001000.00000 68 D22 0.00014 0.00664 0.000001000.00000 69 D23 -0.00316 -0.01467 0.000001000.00000 70 D24 0.01303 -0.00689 0.000001000.00000 71 D25 -0.01291 0.01573 0.000001000.00000 72 D26 -0.01621 -0.00559 0.000001000.00000 73 D27 -0.00002 0.00220 0.000001000.00000 74 D28 0.00330 0.02442 0.000001000.00000 75 D29 -0.00001 0.00311 0.000001000.00000 76 D30 0.01618 0.01089 0.000001000.00000 77 D31 -0.05543 0.03991 0.000001000.00000 78 D32 -0.05407 0.04313 0.000001000.00000 79 D33 0.00570 -0.07350 0.000001000.00000 80 D34 0.00707 -0.07029 0.000001000.00000 81 D35 -0.16508 0.13103 0.000001000.00000 82 D36 -0.16372 0.13424 0.000001000.00000 83 D37 -0.05552 0.05361 0.000001000.00000 84 D38 0.00568 -0.06074 0.000001000.00000 85 D39 -0.16510 0.15413 0.000001000.00000 86 D40 -0.05412 0.04404 0.000001000.00000 87 D41 0.00708 -0.07031 0.000001000.00000 88 D42 -0.16370 0.14456 0.000001000.00000 RFO step: Lambda0=8.116016609D-10 Lambda=-2.27700240D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031925 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 -0.00002 0.00000 0.00000 0.00000 2.61049 R2 4.04337 0.00005 0.00000 0.00040 0.00040 4.04377 R3 2.02945 -0.00001 0.00000 -0.00001 -0.00001 2.02943 R4 2.03006 0.00000 0.00000 -0.00002 -0.00002 2.03004 R5 2.61069 -0.00003 0.00000 -0.00012 -0.00012 2.61057 R6 2.03406 -0.00001 0.00000 0.00000 0.00000 2.03406 R7 4.04344 0.00003 0.00000 0.00042 0.00042 4.04387 R8 2.02947 -0.00001 0.00000 -0.00001 -0.00001 2.02946 R9 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R10 2.61044 0.00003 0.00000 0.00010 0.00010 2.61054 R11 2.03004 0.00001 0.00000 0.00003 0.00003 2.03006 R12 2.02942 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61066 -0.00001 0.00000 -0.00002 -0.00002 2.61064 R14 2.03405 0.00000 0.00000 0.00001 0.00001 2.03406 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02947 0.00000 0.00000 -0.00001 -0.00001 2.02946 A1 1.80404 0.00003 0.00000 0.00014 0.00014 1.80418 A2 2.08838 -0.00001 0.00000 -0.00019 -0.00019 2.08819 A3 2.07428 -0.00001 0.00000 0.00008 0.00008 2.07435 A4 1.76318 0.00002 0.00000 0.00034 0.00034 1.76353 A5 1.59597 -0.00003 0.00000 -0.00035 -0.00035 1.59562 A6 2.00170 0.00000 0.00000 0.00005 0.00005 2.00175 A7 2.12376 -0.00001 0.00000 0.00013 0.00013 2.12389 A8 2.04991 0.00000 0.00000 -0.00006 -0.00006 2.04984 A9 2.04986 0.00001 0.00000 0.00003 0.00003 2.04988 A10 1.80451 0.00001 0.00000 -0.00005 -0.00005 1.80446 A11 2.08777 -0.00001 0.00000 0.00001 0.00001 2.08778 A12 2.07473 0.00000 0.00000 -0.00002 -0.00002 2.07471 A13 1.76412 0.00002 0.00000 0.00020 0.00020 1.76433 A14 1.59502 -0.00002 0.00000 -0.00012 -0.00012 1.59490 A15 2.00162 0.00000 0.00000 -0.00001 -0.00001 2.00161 A16 1.80409 0.00002 0.00000 0.00022 0.00022 1.80432 A17 1.59605 -0.00003 0.00000 -0.00065 -0.00065 1.59540 A18 1.76367 0.00000 0.00000 -0.00005 -0.00005 1.76362 A19 2.07394 0.00001 0.00000 0.00024 0.00024 2.07418 A20 2.08827 0.00000 0.00000 0.00015 0.00015 2.08841 A21 2.00184 -0.00001 0.00000 -0.00017 -0.00017 2.00167 A22 2.12376 -0.00001 0.00000 -0.00008 -0.00008 2.12368 A23 2.04998 -0.00001 0.00000 -0.00001 -0.00001 2.04997 A24 2.04984 0.00001 0.00000 0.00017 0.00017 2.05001 A25 1.80459 0.00000 0.00000 0.00005 0.00005 1.80463 A26 1.59489 -0.00001 0.00000 -0.00011 -0.00011 1.59478 A27 1.76444 0.00001 0.00000 -0.00003 -0.00003 1.76441 A28 2.07471 -0.00001 0.00000 -0.00021 -0.00021 2.07450 A29 2.08758 0.00001 0.00000 0.00037 0.00037 2.08795 A30 2.00171 -0.00001 0.00000 -0.00013 -0.00013 2.00157 D1 1.13193 -0.00002 0.00000 -0.00023 -0.00023 1.13171 D2 -1.63604 -0.00002 0.00000 -0.00052 -0.00052 -1.63656 D3 3.07251 0.00002 0.00000 0.00021 0.00021 3.07271 D4 0.30453 0.00002 0.00000 -0.00009 -0.00009 0.30445 D5 -0.59995 -0.00001 0.00000 0.00008 0.00008 -0.59987 D6 2.91526 0.00000 0.00000 -0.00021 -0.00021 2.91505 D7 -0.00325 0.00001 0.00000 0.00024 0.00024 -0.00301 D8 -2.10024 0.00002 0.00000 0.00048 0.00048 -2.09976 D9 2.16710 0.00003 0.00000 0.00065 0.00065 2.16775 D10 -2.17374 0.00000 0.00000 0.00025 0.00025 -2.17349 D11 2.01246 0.00001 0.00000 0.00049 0.00049 2.01295 D12 -0.00339 0.00002 0.00000 0.00066 0.00066 -0.00273 D13 2.09351 0.00000 0.00000 0.00024 0.00024 2.09375 D14 -0.00348 0.00001 0.00000 0.00048 0.00048 -0.00300 D15 -2.01933 0.00002 0.00000 0.00065 0.00065 -2.01868 D16 -1.12895 0.00002 0.00000 0.00018 0.00018 -1.12877 D17 -3.07073 -0.00001 0.00000 -0.00005 -0.00005 -3.07078 D18 0.60224 0.00001 0.00000 0.00000 0.00000 0.60224 D19 1.63903 0.00002 0.00000 0.00046 0.00046 1.63949 D20 -0.30275 -0.00001 0.00000 0.00023 0.00023 -0.30252 D21 -2.91296 0.00000 0.00000 0.00028 0.00028 -2.91269 D22 -0.00320 0.00001 0.00000 0.00005 0.00005 -0.00315 D23 2.09324 0.00002 0.00000 0.00015 0.00015 2.09339 D24 -2.17379 0.00000 0.00000 -0.00018 -0.00018 -2.17397 D25 2.16721 0.00001 0.00000 0.00012 0.00012 2.16733 D26 -2.01954 0.00002 0.00000 0.00022 0.00022 -2.01931 D27 -0.00338 0.00000 0.00000 -0.00011 -0.00011 -0.00349 D28 -2.10023 0.00002 0.00000 0.00011 0.00011 -2.10012 D29 -0.00379 0.00002 0.00000 0.00021 0.00021 -0.00358 D30 2.01236 0.00001 0.00000 -0.00012 -0.00012 2.01225 D31 1.13182 -0.00002 0.00000 -0.00023 -0.00023 1.13159 D32 -1.63632 -0.00001 0.00000 -0.00050 -0.00050 -1.63682 D33 -0.60008 0.00001 0.00000 0.00033 0.00033 -0.59975 D34 2.91496 0.00002 0.00000 0.00005 0.00005 2.91502 D35 3.07298 -0.00001 0.00000 -0.00006 -0.00006 3.07292 D36 0.30484 0.00000 0.00000 -0.00034 -0.00034 0.30450 D37 -1.12885 0.00002 0.00000 0.00018 0.00018 -1.12867 D38 0.60223 0.00001 0.00000 0.00000 0.00000 0.60223 D39 -3.07099 0.00001 0.00000 0.00001 0.00001 -3.07098 D40 1.63932 0.00001 0.00000 0.00041 0.00041 1.63974 D41 -2.91278 0.00000 0.00000 0.00024 0.00024 -2.91255 D42 -0.30282 0.00000 0.00000 0.00025 0.00025 -0.30257 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.134446D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1397 3.3626 1.548 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1397 1.548 3.3626 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0869 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0869 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3639 61.0197 100.0 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6556 121.8748 112.9149 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8473 121.6482 113.0304 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.023 98.0452 111.4145 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.4421 111.9793 112.9241 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6892 116.4763 106.6612 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6824 125.2829 125.2829 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.451 118.989 115.7235 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4481 115.7235 118.989 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3907 100.0 61.0197 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6207 112.9149 121.8748 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8734 113.0304 121.6482 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0766 111.4145 98.0452 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.388 112.9241 111.9793 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6842 106.6612 116.4763 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3669 100.0 61.0197 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4468 112.9241 111.9793 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0508 111.4145 98.0452 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8282 113.0304 121.6482 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6489 112.9149 121.8748 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.697 106.6612 116.4763 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6827 125.2829 125.2829 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4551 115.7235 118.989 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4471 118.989 115.7235 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3953 61.0197 100.0 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3807 111.9793 112.9241 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.095 98.0452 111.4145 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8721 121.6482 113.0304 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6093 121.8748 112.9149 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6893 116.4763 106.6612 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.855 98.5536 118.5499 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.7381 -80.6357 -60.663 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0417 179.578 -122.9574 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4485 0.3886 57.8297 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.3745 -0.7232 -1.7636 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.0323 -179.9125 179.0235 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.1861 0.0 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.3347 -115.0417 -120.3904 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.1659 122.0978 119.5935 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.5462 -122.0978 -119.5935 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.3053 122.8606 120.0161 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.1942 0.0 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9491 115.0417 120.3904 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.1994 0.0 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.6989 -122.8606 -120.0161 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.684 -118.5499 -98.5536 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -175.9398 122.9574 -179.578 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.5059 1.7636 0.7232 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.9097 60.663 80.6357 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3461 -57.8297 -0.3886 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9004 -179.0235 179.9125 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.1831 0.0 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9341 120.3904 115.0417 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.5487 -119.5935 -122.0978 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.1718 119.5935 122.0978 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.711 -120.0161 -122.8606 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.1938 0.0 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.3344 -120.3904 -115.0417 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.2172 0.0 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.3 120.0161 122.8606 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.8487 118.5499 98.5536 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.7544 -60.663 -80.6357 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.3819 -1.7636 -0.7232 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.0149 179.0235 -179.9125 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0689 -122.9574 179.578 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4658 57.8297 0.3886 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.6785 -98.5536 -118.5499 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.505 0.7232 1.7636 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -175.9549 -179.578 122.9574 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.9263 80.6357 60.663 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.8902 179.9125 -179.0235 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3501 -0.3886 -57.8297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199672 -0.619373 2.026403 2 6 0 -0.583698 0.476778 2.331517 3 6 0 -1.937182 0.500706 2.055650 4 6 0 -2.008908 0.417687 -0.081232 5 6 0 -0.676746 0.373245 -0.443998 6 6 0 0.130698 -0.697045 -0.110731 7 1 0 1.259314 -0.579041 2.196320 8 1 0 -0.086026 1.422971 2.456550 9 1 0 -0.193159 1.307368 -0.672330 10 1 0 -0.297279 -1.682070 -0.087033 11 1 0 1.176690 -0.668110 -0.352451 12 1 0 -0.230019 -1.600971 2.103014 13 1 0 -2.502092 1.393911 2.246511 14 1 0 -2.499155 -0.411289 2.136000 15 1 0 -2.569181 -0.498481 -0.053991 16 1 0 -2.590661 1.293023 -0.301833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.412795 1.381519 0.000000 4 C 3.224197 2.802869 2.139697 0.000000 5 C 2.802906 2.779003 2.802353 1.381386 0.000000 6 C 2.139657 2.802284 3.225514 2.412759 1.381503 7 H 1.073936 2.128315 3.376867 4.106335 3.409759 8 H 2.106612 1.076379 2.106673 3.338923 3.140709 9 H 3.339133 3.140939 3.336794 2.106626 1.076373 10 H 2.417208 3.254542 3.470574 2.709001 2.120315 11 H 2.572137 3.407847 4.106249 3.376469 2.127916 12 H 1.074262 2.119987 2.708080 3.465596 3.253361 13 H 3.376579 2.128049 1.073948 2.571893 3.407709 14 H 2.709055 2.120346 1.074247 2.417367 3.254698 15 H 3.465430 3.253294 2.418343 1.074249 2.119745 16 H 4.106568 3.410086 2.571483 1.073925 2.128209 6 7 8 9 10 6 C 0.000000 7 H 2.571027 0.000000 8 H 3.336520 2.426049 0.000000 9 H 2.106644 3.727918 3.132847 0.000000 10 H 1.074244 2.975458 4.019417 3.047975 0.000000 11 H 1.073949 2.551665 3.722574 2.425143 1.808631 12 H 2.418236 1.808635 3.047941 4.020240 2.192579 13 H 4.106125 4.247733 2.425352 3.722673 4.446154 14 H 3.470675 3.762695 3.048025 4.019717 3.377132 15 H 2.707765 4.441595 4.020056 3.047772 2.561936 16 H 3.376786 4.956581 3.728104 2.426003 3.762568 11 12 13 14 15 11 H 0.000000 12 H 2.979659 0.000000 13 H 4.953783 3.761944 0.000000 14 H 4.446368 2.562306 1.808582 0.000000 15 H 3.761569 3.367467 2.979590 2.192845 0.000000 16 H 4.247533 4.441972 2.551877 2.975917 1.808693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.068620 -1.207052 -0.179897 2 6 0 -1.389500 -0.001786 0.413972 3 6 0 -1.071126 1.205740 -0.176886 4 6 0 1.068569 1.207047 -0.179909 5 6 0 1.389501 0.001801 0.413903 6 6 0 1.071035 -1.205710 -0.176902 7 1 0 -1.274107 -2.125585 0.337222 8 1 0 -1.566262 -0.003289 1.475737 9 1 0 1.566578 0.003253 1.475609 10 1 0 1.098466 -1.282299 -1.248061 11 1 0 1.277547 -2.122011 0.343781 12 1 0 -1.094109 -1.279946 -1.251380 13 1 0 -1.277279 2.122142 0.343761 14 1 0 -1.098708 1.282354 -1.248042 15 1 0 1.094133 1.279630 -1.251398 16 1 0 1.274587 2.125516 0.337087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348130 3.7597976 2.3806446 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09241 -1.03907 -0.94470 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66474 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52291 -0.50442 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31354 -0.29208 Alpha virt. eigenvalues -- 0.14559 0.17076 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31838 0.34071 0.35697 0.37637 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42533 0.43032 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87176 0.96821 Alpha virt. eigenvalues -- 0.96906 0.98626 1.00486 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08310 1.09473 1.12982 1.16189 1.18651 Alpha virt. eigenvalues -- 1.25698 1.25785 1.31744 1.32582 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37353 1.40831 1.41334 Alpha virt. eigenvalues -- 1.43862 1.46673 1.47398 1.61233 1.78597 Alpha virt. eigenvalues -- 1.84878 1.86674 1.97395 2.11101 2.63497 Alpha virt. eigenvalues -- 2.69595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342194 0.439223 -0.105816 -0.020019 -0.033020 0.081142 2 C 0.439223 5.282129 0.439257 -0.033028 -0.086184 -0.033059 3 C -0.105816 0.439257 5.342287 0.081162 -0.033048 -0.020022 4 C -0.020019 -0.033028 0.081162 5.342228 0.439184 -0.105821 5 C -0.033020 -0.086184 -0.033048 0.439184 5.282177 0.439254 6 C 0.081142 -0.033059 -0.020022 -0.105821 0.439254 5.342380 7 H 0.392443 -0.044196 0.003245 0.000121 0.000417 -0.009534 8 H -0.043479 0.407768 -0.043468 0.000479 -0.000293 0.000472 9 H 0.000479 -0.000294 0.000472 -0.043476 0.407770 -0.043474 10 H -0.016289 -0.000077 0.000330 0.000907 -0.054244 0.395176 11 H -0.009488 0.000419 0.000121 0.003250 -0.044277 0.392469 12 H 0.395197 -0.054322 0.000914 0.000335 -0.000074 -0.016280 13 H 0.003249 -0.044257 0.392460 -0.009495 0.000418 0.000121 14 H 0.000907 -0.054242 0.395171 -0.016278 -0.000076 0.000330 15 H 0.000335 -0.000075 -0.016277 0.395208 -0.054363 0.000911 16 H 0.000121 0.000417 -0.009522 0.392456 -0.044209 0.003246 7 8 9 10 11 12 1 C 0.392443 -0.043479 0.000479 -0.016289 -0.009488 0.395197 2 C -0.044196 0.407768 -0.000294 -0.000077 0.000419 -0.054322 3 C 0.003245 -0.043468 0.000472 0.000330 0.000121 0.000914 4 C 0.000121 0.000479 -0.043476 0.000907 0.003250 0.000335 5 C 0.000417 -0.000293 0.407770 -0.054244 -0.044277 -0.000074 6 C -0.009534 0.000472 -0.043474 0.395176 0.392469 -0.016280 7 H 0.468275 -0.002365 -0.000007 0.000224 -0.000082 -0.023475 8 H -0.002365 0.469751 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469765 0.002372 -0.002374 -0.000006 10 H 0.000224 -0.000006 0.002372 0.477333 -0.023482 -0.001575 11 H -0.000082 -0.000007 -0.002374 -0.023482 0.468417 0.000229 12 H -0.023475 0.002375 -0.000006 -0.001575 0.000229 0.477449 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002376 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000907 0.000335 0.000121 2 C -0.044257 -0.054242 -0.000075 0.000417 3 C 0.392460 0.395171 -0.016277 -0.009522 4 C -0.009495 -0.016278 0.395208 0.392456 5 C 0.000418 -0.000076 -0.054363 -0.044209 6 C 0.000121 0.000330 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002367 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468395 -0.023487 0.000229 -0.000081 14 H -0.023487 0.477330 -0.001573 0.000224 15 H 0.000229 -0.001573 0.477478 -0.023468 16 H -0.000081 0.000224 -0.023468 0.468284 Mulliken charges: 1 1 C -0.427179 2 C -0.219478 3 C -0.427266 4 C -0.427211 5 C -0.219432 6 C -0.427311 7 H 0.215027 8 H 0.208746 9 H 0.208736 10 H 0.217689 11 H 0.214897 12 H 0.217592 13 H 0.214920 14 H 0.217689 15 H 0.217582 16 H 0.215000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005441 2 C -0.010732 3 C 0.005342 4 C 0.005371 5 C -0.010696 6 C 0.005275 Electronic spatial extent (au): = 587.7238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0002 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8265 YY= -35.7155 ZZ= -36.1418 XY= -0.0045 XZ= 0.0010 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9319 YY= 3.1791 ZZ= 2.7528 XY= -0.0045 XZ= 0.0010 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0058 YYY= -0.0001 ZZZ= -1.4129 XYY= 0.0011 XXY= 0.0015 XXZ= 2.2395 XZZ= 0.0001 YZZ= -0.0009 YYZ= 1.4219 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0688 YYYY= -307.7848 ZZZZ= -89.1467 XXXY= -0.0347 XXXZ= 0.0065 YYYX= 0.0241 YYYZ= 0.0010 ZZZX= 0.0010 ZZZY= 0.0008 XXYY= -116.4640 XXZZ= -75.9803 YYZZ= -68.2288 XXYZ= -0.0004 YYXZ= 0.0027 ZZXY= -0.0231 N-N= 2.288424401677D+02 E-N=-9.960307822625D+02 KE= 2.312138582192D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FTS|RHF|3-21G|C6H10|JG2011|12-Feb-201 4|0||# opt=(calcfc,qst3) freq hf/3-21g geom=connectivity||Title Card R equired||0,1|C,0.1996723837,-0.6193726809,2.0264032541|C,-0.5836982083 ,0.4767777828,2.3315170101|C,-1.9371821277,0.5007060349,2.0556501368|C ,-2.0089078243,0.417686593,-0.0812323229|C,-0.6767463246,0.3732446429, -0.4439976565|C,0.1306975798,-0.6970447565,-0.1107308857|H,1.259314119 7,-0.5790412599,2.1963196664|H,-0.0860262572,1.4229706518,2.4565497323 |H,-0.193159025,1.3073678749,-0.6723301802|H,-0.2972787094,-1.68206974 63,-0.0870325422|H,1.1766899121,-0.6681097208,-0.352451176|H,-0.230018 8398,-1.6009710103,2.1030136085|H,-2.5020919482,1.3939106044,2.2465107 872|H,-2.4991552664,-0.4112894536,2.136000349|H,-2.569180758,-0.498480 73,-0.0539913416|H,-2.5906612664,1.2930227134,-0.3018325794||Version=E M64W-G09RevD.01|State=1-A|HF=-231.602802|RMSD=8.224e-009|RMSF=2.407e-0 05|Dipole=-0.0287339,-0.0551899,0.0028658|Quadrupole=2.2884683,2.10555 41,-4.3940224,-0.1381566,-0.2148516,-0.2414332|PG=C01 [X(C6H10)]||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 14:30:19 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1996723837,-0.6193726809,2.0264032541 C,0,-0.5836982083,0.4767777828,2.3315170101 C,0,-1.9371821277,0.5007060349,2.0556501368 C,0,-2.0089078243,0.417686593,-0.0812323229 C,0,-0.6767463246,0.3732446429,-0.4439976565 C,0,0.1306975798,-0.6970447565,-0.1107308857 H,0,1.2593141197,-0.5790412599,2.1963196664 H,0,-0.0860262572,1.4229706518,2.4565497323 H,0,-0.193159025,1.3073678749,-0.6723301802 H,0,-0.2972787094,-1.6820697463,-0.0870325422 H,0,1.1766899121,-0.6681097208,-0.352451176 H,0,-0.2300188398,-1.6009710103,2.1030136085 H,0,-2.5020919482,1.3939106044,2.2465107872 H,0,-2.4991552664,-0.4112894536,2.136000349 H,0,-2.569180758,-0.49848073,-0.0539913416 H,0,-2.5906612664,1.2930227134,-0.3018325794 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1397 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3639 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6556 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8473 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.023 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4421 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6892 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6824 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.451 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4481 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3907 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6207 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8734 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0766 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.388 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6842 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3669 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4468 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0508 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8282 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6489 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.697 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4551 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4471 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3953 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3807 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.095 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8721 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6093 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6893 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.855 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.7381 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0417 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4485 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3745 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0323 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1861 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.3347 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.1659 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.5462 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3053 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.1942 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9491 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1994 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.6989 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.684 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9398 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.5059 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9097 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3461 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9004 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.1831 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9341 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.5487 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.1718 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.711 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.1938 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.3344 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.2172 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8487 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.7544 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3819 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.0149 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0689 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4658 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.6785 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.505 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9549 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9263 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8902 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3501 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 0.199672 -0.619373 2.026403 2 6 0 -0.583698 0.476778 2.331517 3 6 0 -1.937182 0.500706 2.055650 4 6 0 -2.008908 0.417687 -0.081232 5 6 0 -0.676746 0.373245 -0.443998 6 6 0 0.130698 -0.697045 -0.110731 7 1 0 1.259314 -0.579041 2.196320 8 1 0 -0.086026 1.422971 2.456550 9 1 0 -0.193159 1.307368 -0.672330 10 1 0 -0.297279 -1.682070 -0.087033 11 1 0 1.176690 -0.668110 -0.352451 12 1 0 -0.230019 -1.600971 2.103014 13 1 0 -2.502092 1.393911 2.246511 14 1 0 -2.499155 -0.411289 2.136000 15 1 0 -2.569181 -0.498481 -0.053991 16 1 0 -2.590661 1.293023 -0.301833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381416 0.000000 3 C 2.412795 1.381519 0.000000 4 C 3.224197 2.802869 2.139697 0.000000 5 C 2.802906 2.779003 2.802353 1.381386 0.000000 6 C 2.139657 2.802284 3.225514 2.412759 1.381503 7 H 1.073936 2.128315 3.376867 4.106335 3.409759 8 H 2.106612 1.076379 2.106673 3.338923 3.140709 9 H 3.339133 3.140939 3.336794 2.106626 1.076373 10 H 2.417208 3.254542 3.470574 2.709001 2.120315 11 H 2.572137 3.407847 4.106249 3.376469 2.127916 12 H 1.074262 2.119987 2.708080 3.465596 3.253361 13 H 3.376579 2.128049 1.073948 2.571893 3.407709 14 H 2.709055 2.120346 1.074247 2.417367 3.254698 15 H 3.465430 3.253294 2.418343 1.074249 2.119745 16 H 4.106568 3.410086 2.571483 1.073925 2.128209 6 7 8 9 10 6 C 0.000000 7 H 2.571027 0.000000 8 H 3.336520 2.426049 0.000000 9 H 2.106644 3.727918 3.132847 0.000000 10 H 1.074244 2.975458 4.019417 3.047975 0.000000 11 H 1.073949 2.551665 3.722574 2.425143 1.808631 12 H 2.418236 1.808635 3.047941 4.020240 2.192579 13 H 4.106125 4.247733 2.425352 3.722673 4.446154 14 H 3.470675 3.762695 3.048025 4.019717 3.377132 15 H 2.707765 4.441595 4.020056 3.047772 2.561936 16 H 3.376786 4.956581 3.728104 2.426003 3.762568 11 12 13 14 15 11 H 0.000000 12 H 2.979659 0.000000 13 H 4.953783 3.761944 0.000000 14 H 4.446368 2.562306 1.808582 0.000000 15 H 3.761569 3.367467 2.979590 2.192845 0.000000 16 H 4.247533 4.441972 2.551877 2.975917 1.808693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.068620 -1.207052 -0.179897 2 6 0 -1.389500 -0.001786 0.413972 3 6 0 -1.071126 1.205740 -0.176886 4 6 0 1.068569 1.207047 -0.179909 5 6 0 1.389501 0.001801 0.413903 6 6 0 1.071035 -1.205710 -0.176902 7 1 0 -1.274107 -2.125585 0.337222 8 1 0 -1.566262 -0.003289 1.475737 9 1 0 1.566578 0.003253 1.475609 10 1 0 1.098466 -1.282299 -1.248061 11 1 0 1.277547 -2.122011 0.343781 12 1 0 -1.094109 -1.279946 -1.251380 13 1 0 -1.277279 2.122142 0.343761 14 1 0 -1.098708 1.282354 -1.248042 15 1 0 1.094133 1.279630 -1.251398 16 1 0 1.274587 2.125516 0.337087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348130 3.7597976 2.3806446 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8424401677 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_QST3_Trial.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. 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(RHF) = -231.602802018 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.21D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.08D-13 3.03D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-14 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.61D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.57D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 296 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15178 Alpha occ. eigenvalues -- -11.15087 -1.09241 -1.03907 -0.94470 -0.87852 Alpha occ. eigenvalues -- -0.77584 -0.72505 -0.66474 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54065 -0.52291 -0.50442 -0.48522 Alpha occ. eigenvalues -- -0.47662 -0.31354 -0.29208 Alpha virt. eigenvalues -- 0.14559 0.17076 0.26435 0.28742 0.30576 Alpha virt. eigenvalues -- 0.31838 0.34071 0.35697 0.37637 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42533 0.43032 0.48103 0.53550 Alpha virt. eigenvalues -- 0.59315 0.63304 0.84105 0.87176 0.96821 Alpha virt. eigenvalues -- 0.96906 0.98626 1.00486 1.01011 1.07035 Alpha virt. eigenvalues -- 1.08310 1.09473 1.12982 1.16189 1.18651 Alpha virt. eigenvalues -- 1.25698 1.25785 1.31744 1.32582 1.32652 Alpha virt. eigenvalues -- 1.36834 1.37295 1.37353 1.40831 1.41334 Alpha virt. eigenvalues -- 1.43862 1.46673 1.47398 1.61233 1.78597 Alpha virt. eigenvalues -- 1.84878 1.86674 1.97395 2.11101 2.63497 Alpha virt. eigenvalues -- 2.69595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342194 0.439223 -0.105816 -0.020019 -0.033020 0.081142 2 C 0.439223 5.282129 0.439257 -0.033028 -0.086184 -0.033059 3 C -0.105816 0.439257 5.342287 0.081162 -0.033048 -0.020022 4 C -0.020019 -0.033028 0.081162 5.342228 0.439184 -0.105821 5 C -0.033020 -0.086184 -0.033048 0.439184 5.282177 0.439254 6 C 0.081142 -0.033059 -0.020022 -0.105821 0.439254 5.342380 7 H 0.392443 -0.044196 0.003245 0.000121 0.000417 -0.009534 8 H -0.043479 0.407768 -0.043468 0.000479 -0.000293 0.000472 9 H 0.000479 -0.000294 0.000472 -0.043476 0.407770 -0.043474 10 H -0.016289 -0.000077 0.000330 0.000907 -0.054244 0.395176 11 H -0.009488 0.000419 0.000121 0.003250 -0.044277 0.392469 12 H 0.395197 -0.054322 0.000914 0.000335 -0.000074 -0.016280 13 H 0.003249 -0.044257 0.392460 -0.009495 0.000418 0.000121 14 H 0.000907 -0.054242 0.395171 -0.016278 -0.000076 0.000330 15 H 0.000335 -0.000075 -0.016277 0.395208 -0.054363 0.000911 16 H 0.000121 0.000417 -0.009522 0.392456 -0.044209 0.003246 7 8 9 10 11 12 1 C 0.392443 -0.043479 0.000479 -0.016289 -0.009488 0.395197 2 C -0.044196 0.407768 -0.000294 -0.000077 0.000419 -0.054322 3 C 0.003245 -0.043468 0.000472 0.000330 0.000121 0.000914 4 C 0.000121 0.000479 -0.043476 0.000907 0.003250 0.000335 5 C 0.000417 -0.000293 0.407770 -0.054244 -0.044277 -0.000074 6 C -0.009534 0.000472 -0.043474 0.395176 0.392469 -0.016280 7 H 0.468275 -0.002365 -0.000007 0.000224 -0.000082 -0.023475 8 H -0.002365 0.469751 0.000042 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000042 0.469765 0.002372 -0.002374 -0.000006 10 H 0.000224 -0.000006 0.002372 0.477333 -0.023482 -0.001575 11 H -0.000082 -0.000007 -0.002374 -0.023482 0.468417 0.000229 12 H -0.023475 0.002375 -0.000006 -0.001575 0.000229 0.477449 13 H -0.000059 -0.002373 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002371 -0.000006 -0.000069 -0.000004 0.001744 15 H -0.000004 -0.000006 0.002376 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002367 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000907 0.000335 0.000121 2 C -0.044257 -0.054242 -0.000075 0.000417 3 C 0.392460 0.395171 -0.016277 -0.009522 4 C -0.009495 -0.016278 0.395208 0.392456 5 C 0.000418 -0.000076 -0.054363 -0.044209 6 C 0.000121 0.000330 0.000911 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002373 0.002371 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002376 -0.002367 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001744 -0.000069 -0.000004 13 H 0.468395 -0.023487 0.000229 -0.000081 14 H -0.023487 0.477330 -0.001573 0.000224 15 H 0.000229 -0.001573 0.477478 -0.023468 16 H -0.000081 0.000224 -0.023468 0.468284 Mulliken charges: 1 1 C -0.427179 2 C -0.219478 3 C -0.427266 4 C -0.427211 5 C -0.219432 6 C -0.427311 7 H 0.215027 8 H 0.208746 9 H 0.208736 10 H 0.217689 11 H 0.214897 12 H 0.217592 13 H 0.214920 14 H 0.217689 15 H 0.217582 16 H 0.215000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005441 2 C -0.010732 3 C 0.005342 4 C 0.005371 5 C -0.010696 6 C 0.005275 APT charges: 1 1 C 0.064742 2 C -0.169054 3 C 0.064176 4 C 0.064687 5 C -0.169002 6 C 0.064070 7 H 0.005043 8 H 0.022903 9 H 0.022889 10 H 0.003785 11 H 0.004838 12 H 0.003646 13 H 0.004857 14 H 0.003785 15 H 0.003615 16 H 0.005021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073430 2 C -0.146151 3 C 0.072818 4 C 0.073323 5 C -0.146113 6 C 0.072693 Electronic spatial extent (au): = 587.7238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -0.0002 Z= -0.1583 Tot= 0.1583 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8265 YY= -35.7155 ZZ= -36.1418 XY= -0.0045 XZ= 0.0010 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9319 YY= 3.1791 ZZ= 2.7528 XY= -0.0045 XZ= 0.0010 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0058 YYY= -0.0001 ZZZ= -1.4129 XYY= 0.0011 XXY= 0.0015 XXZ= 2.2395 XZZ= 0.0001 YZZ= -0.0009 YYZ= 1.4219 XYZ= 0.0040 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.0688 YYYY= -307.7847 ZZZZ= -89.1467 XXXY= -0.0347 XXXZ= 0.0065 YYYX= 0.0241 YYYZ= 0.0010 ZZZX= 0.0010 ZZZY= 0.0008 XXYY= -116.4640 XXZZ= -75.9803 YYZZ= -68.2288 XXYZ= -0.0004 YYXZ= 0.0027 ZZXY= -0.0231 N-N= 2.288424401677D+02 E-N=-9.960307825531D+02 KE= 2.312138583248D+02 Exact polarizability: 63.728 -0.019 74.233 0.002 0.000 50.339 Approx polarizability: 59.543 -0.021 74.152 0.003 0.001 47.601 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -840.1499 -4.0076 -3.2275 -0.0005 -0.0005 0.0003 Low frequencies --- 3.7137 155.3379 382.2800 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2523981 1.1566939 0.3268208 Diagonal vibrational hyperpolarizability: -0.0384220 -0.0026943 0.5096457 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 -- -840.1499 155.3378 382.2800 Red. masses -- 8.4536 2.2249 5.3996 Frc consts -- 3.5157 0.0316 0.4649 IR Inten -- 1.6225 0.0000 0.0616 Raman Activ -- 27.0282 0.1931 42.0080 Depolar (P) -- 0.7500 0.7500 0.1864 Depolar (U) -- 0.8571 0.8571 0.3142 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 0.29 0.01 0.00 2 6 0.00 0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 0.29 -0.01 0.00 4 6 0.40 -0.06 0.03 0.01 0.04 0.16 -0.29 -0.01 0.00 5 6 0.00 0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 -0.29 0.01 0.00 7 1 0.02 0.01 -0.03 0.05 0.04 0.33 0.28 0.02 0.01 8 1 0.00 0.05 0.00 0.00 0.19 0.00 0.36 0.00 0.03 9 1 0.00 0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 0.03 10 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 12 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 0.08 0.00 0.00 13 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 0.28 -0.02 0.01 14 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 -0.06 0.03 0.12 0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 0.03 -0.05 -0.04 0.33 -0.28 -0.02 0.01 4 5 6 A A A Frequencies -- 395.3078 441.8744 459.2847 Red. masses -- 4.5464 2.1412 2.1531 Frc consts -- 0.4186 0.2463 0.2676 IR Inten -- 0.0000 12.2366 0.0039 Raman Activ -- 21.0730 18.1748 1.7769 Depolar (P) -- 0.7500 0.7500 0.1209 Depolar (U) -- 0.8571 0.8571 0.2158 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.12 3 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.04 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 7 1 0.23 0.16 0.03 -0.04 0.00 -0.09 0.03 -0.02 -0.13 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.17 10 1 0.22 -0.16 -0.04 -0.24 -0.06 0.09 0.18 0.21 -0.06 11 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.14 12 1 0.22 0.17 0.04 -0.24 0.06 -0.09 -0.18 0.20 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.13 14 1 -0.22 0.16 -0.04 -0.24 -0.06 -0.09 -0.18 -0.20 -0.06 15 1 -0.22 -0.17 0.04 -0.24 0.06 0.09 0.18 -0.21 -0.06 16 1 -0.23 -0.16 0.03 -0.04 0.00 0.09 -0.03 0.02 -0.14 7 8 9 A A A Frequencies -- 459.8046 494.2136 858.6365 Red. masses -- 1.7180 1.8139 1.4372 Frc consts -- 0.2140 0.2610 0.6243 IR Inten -- 2.7677 0.0408 0.1246 Raman Activ -- 0.6420 8.1872 5.1449 Depolar (P) -- 0.7492 0.2000 0.7301 Depolar (U) -- 0.8566 0.3333 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.03 0.05 0.08 -0.02 0.00 -0.03 0.01 2 6 -0.03 0.00 0.12 -0.10 0.00 0.08 0.13 0.00 0.00 3 6 0.01 -0.09 -0.03 0.05 -0.09 -0.02 0.00 0.03 0.01 4 6 0.02 0.09 0.03 -0.05 -0.08 -0.02 0.00 0.04 0.01 5 6 -0.03 0.00 -0.12 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 0.02 -0.09 0.03 -0.05 0.09 -0.02 0.00 -0.03 0.01 7 1 -0.03 -0.04 -0.28 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 -0.12 0.00 0.10 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 -0.14 0.00 -0.10 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 0.09 -0.36 0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 11 1 -0.03 0.04 0.27 0.01 -0.03 -0.25 0.38 -0.03 -0.13 12 1 0.09 0.37 -0.05 0.12 0.32 -0.04 0.21 0.08 0.00 13 1 -0.03 0.04 -0.28 -0.01 0.03 -0.25 -0.38 0.03 -0.13 14 1 0.09 -0.36 -0.05 0.12 -0.32 -0.04 0.21 -0.08 0.00 15 1 0.09 0.36 0.05 -0.12 -0.32 -0.04 -0.21 -0.08 0.01 16 1 -0.03 -0.04 0.27 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.4246 872.2115 886.2006 Red. masses -- 1.2610 1.4576 1.0879 Frc consts -- 0.5564 0.6533 0.5034 IR Inten -- 15.8819 71.8653 7.4987 Raman Activ -- 1.1323 6.2421 0.6361 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.03 -0.02 -0.03 0.02 0.01 -0.02 0.03 2 6 0.01 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.04 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.02 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.01 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.04 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.30 0.06 0.04 -0.36 0.01 -0.04 -0.37 -0.07 -0.20 8 1 -0.02 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 -0.02 0.06 0.00 -0.38 0.00 0.09 0.00 0.09 0.00 10 1 0.38 -0.12 -0.03 0.10 -0.01 -0.02 -0.18 0.18 0.01 11 1 0.27 0.06 0.05 -0.39 -0.02 0.04 0.37 -0.07 -0.20 12 1 -0.37 -0.12 -0.03 0.14 0.02 0.02 0.18 0.18 0.02 13 1 0.27 0.06 -0.05 -0.40 -0.02 -0.04 0.37 -0.07 0.20 14 1 0.38 -0.12 0.03 0.11 -0.01 0.02 -0.18 0.18 -0.01 15 1 -0.37 -0.12 0.03 0.14 0.02 -0.02 0.18 0.18 -0.02 16 1 -0.30 0.06 -0.04 -0.36 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.3468 1085.2919 1105.8527 Red. masses -- 1.2296 1.0422 1.8286 Frc consts -- 0.6977 0.7233 1.3176 IR Inten -- 0.0000 0.0000 2.6490 Raman Activ -- 0.7763 3.8271 7.1617 Depolar (P) -- 0.7498 0.7500 0.0470 Depolar (U) -- 0.8570 0.8571 0.0899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 0.01 0.02 -0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 7 1 -0.27 -0.11 -0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 8 1 0.00 0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 9 1 0.00 -0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 11 1 -0.27 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 12 1 0.27 0.20 0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 13 1 0.27 -0.11 0.19 -0.25 -0.16 0.14 -0.18 0.20 -0.23 14 1 -0.27 0.20 -0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 15 1 -0.27 -0.20 0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 16 1 0.27 0.11 -0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 16 17 18 A A A Frequencies -- 1119.3163 1131.1450 1160.7517 Red. masses -- 1.0766 1.9133 1.2586 Frc consts -- 0.7947 1.4424 0.9991 IR Inten -- 0.2065 26.4125 0.1521 Raman Activ -- 0.0001 0.1135 19.2481 Depolar (P) -- 0.7468 0.7500 0.3208 Depolar (U) -- 0.8551 0.8571 0.4857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.14 -0.01 -0.03 -0.06 0.00 2 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 0.01 -0.02 -0.03 0.01 -0.14 -0.01 -0.03 0.06 0.00 4 6 -0.01 -0.02 -0.03 0.01 0.14 0.01 0.03 0.06 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.03 -0.03 0.00 0.02 6 6 0.01 -0.02 0.03 0.01 -0.14 0.01 0.03 -0.06 0.00 7 1 0.19 -0.17 -0.16 -0.05 0.31 0.26 0.36 -0.20 -0.10 8 1 0.00 0.26 0.00 -0.18 0.00 -0.07 -0.13 0.00 0.00 9 1 0.00 0.26 0.00 -0.18 0.00 0.07 0.13 0.00 0.00 10 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 11 1 -0.19 -0.16 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 12 1 -0.25 0.25 0.01 -0.18 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.16 0.15 -0.05 -0.32 0.27 0.36 0.20 -0.10 14 1 0.25 0.25 -0.01 -0.17 0.08 0.01 0.24 -0.03 -0.01 15 1 -0.25 0.25 -0.01 -0.18 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.16 -0.05 0.31 -0.26 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6535 1188.1948 1198.2435 Red. masses -- 1.2207 1.2193 1.2365 Frc consts -- 0.9722 1.0142 1.0460 IR Inten -- 31.5529 0.0001 0.0000 Raman Activ -- 2.9856 5.4392 6.9401 Depolar (P) -- 0.7500 0.1489 0.7500 Depolar (U) -- 0.8571 0.2592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 3 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 4 6 0.03 0.02 -0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 6 6 0.03 -0.02 -0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 0.33 -0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 10 1 0.09 -0.02 -0.03 -0.38 0.02 0.02 0.36 0.02 0.00 11 1 -0.35 -0.07 0.02 0.03 0.06 0.02 0.33 0.05 -0.04 12 1 0.09 0.02 0.03 0.38 0.02 0.03 0.36 -0.02 0.00 13 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 -0.33 -0.05 -0.04 14 1 0.09 -0.02 0.03 0.38 -0.02 0.02 -0.36 -0.02 0.00 15 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 16 1 -0.35 0.07 0.02 0.03 -0.06 0.02 -0.33 0.05 0.04 22 23 24 A A A Frequencies -- 1218.5303 1396.5424 1403.0973 Red. masses -- 1.2710 1.4492 2.0916 Frc consts -- 1.1119 1.6652 2.4261 IR Inten -- 20.3519 3.5366 2.1061 Raman Activ -- 3.2349 7.0442 2.6206 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.03 -0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 3 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 4 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.03 0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 7 1 -0.13 -0.05 -0.10 0.12 -0.09 -0.06 -0.15 0.07 0.04 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 -0.04 0.02 0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 -0.04 0.02 -0.18 10 1 -0.45 -0.06 0.01 -0.23 -0.21 -0.05 0.05 0.41 0.06 11 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.16 -0.07 -0.04 12 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 0.07 -0.42 -0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.16 -0.07 0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.21 0.05 0.05 0.41 -0.06 15 1 -0.45 0.06 0.01 0.23 -0.18 0.05 0.07 -0.42 0.07 16 1 -0.13 -0.05 0.10 0.12 -0.09 0.06 -0.15 0.07 -0.04 25 26 27 A A A Frequencies -- 1417.6345 1423.6044 1583.0256 Red. masses -- 1.8750 1.3471 1.3351 Frc consts -- 2.2202 1.6085 1.9712 IR Inten -- 0.1066 0.0001 10.4120 Raman Activ -- 9.9382 8.8449 0.0177 Depolar (P) -- 0.0502 0.7492 0.7500 Depolar (U) -- 0.0956 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 0.01 -0.09 -0.02 -0.04 0.05 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 -0.01 -0.09 0.02 0.04 0.05 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.02 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 -0.02 0.16 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.02 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 -0.40 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 11 1 0.11 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 12 1 0.20 -0.38 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 13 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 14 1 0.20 0.40 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.03 0.20 -0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 0.02 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7579 1671.4194 1687.0629 Red. masses -- 1.1982 1.2691 1.5061 Frc consts -- 1.8067 2.0889 2.5256 IR Inten -- 0.0001 0.5775 0.0773 Raman Activ -- 9.3189 3.5400 23.3853 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.01 -0.06 -0.04 0.02 0.07 0.02 2 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 0.01 0.06 -0.04 -0.02 0.08 -0.03 4 6 0.00 -0.01 0.03 0.01 -0.06 0.04 0.02 0.08 -0.03 5 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 0.01 0.06 0.04 -0.02 0.07 0.02 7 1 0.03 -0.19 -0.30 -0.03 0.16 0.33 -0.06 -0.07 -0.25 8 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 9 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 10 1 -0.05 0.26 -0.04 0.04 -0.32 0.06 0.09 -0.32 0.05 11 1 0.03 0.19 0.30 -0.03 -0.16 -0.33 0.06 -0.07 -0.25 12 1 -0.05 -0.26 0.03 0.04 0.32 -0.06 -0.09 -0.32 0.05 13 1 -0.03 -0.19 0.30 -0.03 -0.16 0.33 0.06 -0.09 0.29 14 1 0.05 -0.26 -0.04 0.04 -0.32 -0.06 0.10 -0.35 -0.06 15 1 0.05 0.26 0.03 0.04 0.32 0.06 -0.10 -0.36 -0.05 16 1 -0.03 0.19 -0.31 -0.03 0.16 -0.33 -0.06 -0.09 0.29 31 32 33 A A A Frequencies -- 1687.1334 1747.5461 3301.9564 Red. masses -- 1.2407 2.8550 1.0709 Frc consts -- 2.0807 5.1370 6.8793 IR Inten -- 8.4313 0.0000 0.3828 Raman Activ -- 10.5700 22.1660 20.5989 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.04 -0.02 0.12 0.03 0.00 0.02 0.01 2 6 -0.02 0.00 0.03 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 -0.02 0.00 4 6 -0.01 0.05 -0.04 0.02 -0.12 0.03 0.00 0.02 0.00 5 6 0.02 0.00 0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.00 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.01 0.16 0.34 -0.01 0.00 -0.20 -0.05 -0.22 0.13 8 1 0.00 -0.01 0.04 0.00 0.38 0.00 0.09 0.00 -0.54 9 1 0.00 -0.01 0.04 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 -0.07 0.34 -0.06 -0.02 0.30 -0.08 0.00 0.01 0.20 11 1 0.01 0.16 0.34 -0.01 0.00 0.20 -0.05 0.22 -0.13 12 1 0.07 0.34 -0.06 -0.01 -0.30 0.07 0.00 -0.01 -0.20 13 1 -0.02 -0.15 0.32 0.01 0.00 0.20 -0.05 0.21 0.13 14 1 0.06 -0.30 -0.06 0.01 -0.30 -0.08 0.00 0.01 -0.18 15 1 -0.06 -0.30 -0.06 0.01 0.30 0.07 0.00 -0.01 0.18 16 1 0.02 -0.15 0.32 0.01 0.00 -0.20 -0.04 -0.21 -0.12 34 35 36 A A A Frequencies -- 3302.8033 3307.2633 3308.9180 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8060 6.9701 6.9374 IR Inten -- 0.0011 27.4541 31.0785 Raman Activ -- 26.9910 77.5557 2.1696 Depolar (P) -- 0.7500 0.7016 0.7499 Depolar (U) -- 0.8571 0.8247 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 -0.05 -0.26 0.15 0.03 0.15 -0.09 -0.03 -0.17 0.10 8 1 0.00 0.00 0.02 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 -0.01 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 11 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 -0.03 0.16 -0.10 12 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 13 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 -0.03 0.17 0.10 14 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 0.02 -0.35 15 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 -0.02 0.35 16 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4293 3324.5639 3379.7419 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8453 6.9315 7.5043 IR Inten -- 30.9429 1.1021 0.0007 Raman Activ -- 0.2753 361.9521 23.4344 Depolar (P) -- 0.7381 0.0786 0.7500 Depolar (U) -- 0.8493 0.1457 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 -0.03 -0.04 4 6 0.01 0.03 -0.02 0.00 0.03 -0.02 0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 0.03 0.02 0.00 -0.03 -0.02 -0.01 0.03 -0.04 7 1 -0.06 -0.29 0.17 0.05 0.26 -0.15 0.07 0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 -0.02 -0.37 0.00 0.02 0.36 0.00 0.03 0.31 11 1 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.31 13 1 0.06 -0.29 -0.17 0.05 -0.26 -0.15 -0.07 0.34 0.19 14 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 15 1 0.00 -0.02 0.36 0.00 -0.02 0.36 0.00 0.02 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.33 -0.19 40 41 42 A A A Frequencies -- 3383.8425 3396.7865 3403.6104 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5743 12.5583 40.0912 Raman Activ -- 36.0870 92.1143 97.7183 Depolar (P) -- 0.7500 0.7500 0.6037 Depolar (U) -- 0.8571 0.8571 0.7529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 -0.07 -0.33 0.18 -0.07 -0.32 0.17 0.06 0.30 -0.17 8 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 -0.07 0.32 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 12 1 0.00 0.03 0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 -0.07 0.33 0.19 0.07 -0.31 -0.17 0.06 -0.30 -0.17 14 1 0.00 -0.03 0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.30 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 -0.07 -0.33 -0.18 -0.07 -0.31 -0.17 -0.06 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.97478 480.01021 758.08929 X 1.00000 -0.00047 0.00001 Y 0.00047 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18044 0.11425 Rotational constants (GHZ): 4.53481 3.75980 2.38064 1 imaginary frequencies ignored. Zero-point vibrational energy 398749.1 (Joules/Mol) 95.30332 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.50 550.02 568.76 635.76 660.81 (Kelvin) 661.56 711.06 1235.38 1245.15 1254.92 1275.04 1411.94 1561.49 1591.07 1610.44 1627.46 1670.06 1672.80 1709.55 1724.00 1753.19 2009.31 2018.74 2039.66 2048.25 2277.62 2301.69 2404.80 2427.30 2427.41 2514.33 4750.77 4751.99 4758.41 4760.79 4773.03 4783.30 4862.69 4868.59 4887.21 4897.03 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123031 Sum of electronic and zero-point Energies= -231.450927 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.558 74.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.597 8.938 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.256923D-56 -56.590198 -130.303745 Total V=0 0.185156D+14 13.267537 30.549633 Vib (Bot) 0.645276D-69 -69.190255 -159.316449 Vib (Bot) 1 0.130330D+01 0.115044 0.264898 Vib (Bot) 2 0.472211D+00 -0.325864 -0.750329 Vib (Bot) 3 0.452423D+00 -0.344455 -0.793138 Vib (Bot) 4 0.390638D+00 -0.408225 -0.939974 Vib (Bot) 5 0.370552D+00 -0.431151 -0.992763 Vib (Bot) 6 0.369974D+00 -0.431829 -0.994324 Vib (Bot) 7 0.334259D+00 -0.475917 -1.095840 Vib (V=0) 0.465029D+01 0.667480 1.536930 Vib (V=0) 1 0.189592D+01 0.277819 0.639703 Vib (V=0) 2 0.118774D+01 0.074721 0.172050 Vib (V=0) 3 0.117430D+01 0.069781 0.160676 Vib (V=0) 4 0.113451D+01 0.054807 0.126198 Vib (V=0) 5 0.112234D+01 0.050125 0.115417 Vib (V=0) 6 0.112200D+01 0.049992 0.115110 Vib (V=0) 7 0.110144D+01 0.041960 0.096618 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136226D+06 5.134260 11.822070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027400 0.000039416 -0.000005358 2 6 -0.000054118 -0.000024208 0.000054017 3 6 0.000023244 0.000023568 -0.000000069 4 6 0.000022256 0.000011382 -0.000036907 5 6 0.000036520 -0.000047203 -0.000054885 6 6 0.000001119 0.000033452 -0.000032649 7 1 -0.000010906 0.000011729 0.000028067 8 1 0.000000755 -0.000009852 -0.000002832 9 1 -0.000007528 0.000002612 0.000005892 10 1 -0.000015081 0.000010013 -0.000002174 11 1 -0.000000838 -0.000037778 0.000004381 12 1 0.000007232 0.000001159 -0.000009267 13 1 -0.000011411 -0.000017969 0.000020617 14 1 0.000022790 -0.000009936 -0.000003703 15 1 -0.000037912 0.000011193 0.000030294 16 1 -0.000003523 0.000002423 0.000004576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054885 RMS 0.000024068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047988 RMS 0.000015125 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 --- -0.07805 0.00295 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03119 0.03763 0.03995 Eigenvalues --- 0.04922 0.04998 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06915 0.07538 Eigenvalues --- 0.08524 0.08740 0.10157 0.13074 0.13198 Eigenvalues --- 0.14245 0.16307 0.22105 0.38562 0.38610 Eigenvalues --- 0.38962 0.39088 0.39274 0.39608 0.39766 Eigenvalues --- 0.39802 0.39881 0.40183 0.40263 0.48016 Eigenvalues --- 0.48502 0.57774 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R13 R1 1 0.55521 -0.55515 -0.15004 0.15003 0.15000 R10 D41 D21 D6 D34 1 -0.14998 0.11765 -0.11761 -0.11720 0.11719 Angle between quadratic step and forces= 65.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202269 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61050 -0.00002 0.00000 0.00005 0.00005 2.61055 R2 4.04337 0.00005 0.00000 0.00062 0.00062 4.04398 R3 2.02945 -0.00001 0.00000 0.00000 0.00000 2.02944 R4 2.03006 0.00000 0.00000 -0.00003 -0.00003 2.03003 R5 2.61069 -0.00003 0.00000 -0.00014 -0.00014 2.61055 R6 2.03406 -0.00001 0.00000 -0.00002 -0.00002 2.03404 R7 4.04344 0.00003 0.00000 0.00054 0.00054 4.04398 R8 2.02947 -0.00001 0.00000 -0.00003 -0.00003 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61044 0.00003 0.00000 0.00011 0.00011 2.61055 R11 2.03004 0.00001 0.00000 0.00000 0.00000 2.03003 R12 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R13 2.61066 -0.00001 0.00000 -0.00011 -0.00011 2.61055 R14 2.03405 0.00000 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02947 0.00000 0.00000 -0.00003 -0.00003 2.02944 A1 1.80404 0.00003 0.00000 0.00038 0.00038 1.80442 A2 2.08838 -0.00001 0.00000 -0.00028 -0.00028 2.08810 A3 2.07428 -0.00001 0.00000 0.00011 0.00011 2.07439 A4 1.76318 0.00002 0.00000 0.00087 0.00088 1.76406 A5 1.59597 -0.00003 0.00000 -0.00084 -0.00084 1.59513 A6 2.00170 0.00000 0.00000 -0.00005 -0.00005 2.00165 A7 2.12376 -0.00001 0.00000 0.00003 0.00003 2.12379 A8 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04989 A9 2.04986 0.00001 0.00000 0.00004 0.00004 2.04989 A10 1.80451 0.00001 0.00000 -0.00009 -0.00009 1.80442 A11 2.08777 -0.00001 0.00000 0.00032 0.00032 2.08810 A12 2.07473 0.00000 0.00000 -0.00035 -0.00035 2.07439 A13 1.76412 0.00002 0.00000 -0.00006 -0.00006 1.76406 A14 1.59502 -0.00002 0.00000 0.00010 0.00010 1.59513 A15 2.00162 0.00000 0.00000 0.00003 0.00003 2.00165 A16 1.80409 0.00002 0.00000 0.00033 0.00032 1.80442 A17 1.59605 -0.00003 0.00000 -0.00092 -0.00092 1.59513 A18 1.76367 0.00000 0.00000 0.00039 0.00039 1.76406 A19 2.07394 0.00001 0.00000 0.00044 0.00044 2.07439 A20 2.08827 0.00000 0.00000 -0.00017 -0.00017 2.08810 A21 2.00184 -0.00001 0.00000 -0.00019 -0.00019 2.00165 A22 2.12376 -0.00001 0.00000 0.00003 0.00003 2.12379 A23 2.04998 -0.00001 0.00000 -0.00008 -0.00008 2.04989 A24 2.04984 0.00001 0.00000 0.00006 0.00006 2.04989 A25 1.80459 0.00000 0.00000 -0.00017 -0.00017 1.80442 A26 1.59489 -0.00001 0.00000 0.00023 0.00023 1.59513 A27 1.76444 0.00001 0.00000 -0.00038 -0.00038 1.76406 A28 2.07471 -0.00001 0.00000 -0.00032 -0.00032 2.07439 A29 2.08758 0.00001 0.00000 0.00052 0.00052 2.08810 A30 2.00171 -0.00001 0.00000 -0.00005 -0.00005 2.00165 D1 1.13193 -0.00002 0.00000 -0.00178 -0.00178 1.13015 D2 -1.63604 -0.00002 0.00000 -0.00196 -0.00196 -1.63800 D3 3.07251 0.00002 0.00000 -0.00056 -0.00056 3.07195 D4 0.30453 0.00002 0.00000 -0.00074 -0.00074 0.30379 D5 -0.59995 -0.00001 0.00000 -0.00104 -0.00104 -0.60099 D6 2.91526 0.00000 0.00000 -0.00123 -0.00123 2.91404 D7 -0.00325 0.00001 0.00000 0.00324 0.00324 0.00000 D8 -2.10024 0.00002 0.00000 0.00354 0.00354 -2.09669 D9 2.16710 0.00003 0.00000 0.00359 0.00359 2.17069 D10 -2.17374 0.00000 0.00000 0.00304 0.00304 -2.17070 D11 2.01246 0.00001 0.00000 0.00334 0.00334 2.01579 D12 -0.00339 0.00002 0.00000 0.00339 0.00339 0.00000 D13 2.09351 0.00000 0.00000 0.00318 0.00318 2.09669 D14 -0.00348 0.00001 0.00000 0.00348 0.00348 0.00000 D15 -2.01933 0.00002 0.00000 0.00353 0.00353 -2.01580 D16 -1.12895 0.00002 0.00000 -0.00120 -0.00120 -1.13015 D17 -3.07073 -0.00001 0.00000 -0.00122 -0.00121 -3.07194 D18 0.60224 0.00001 0.00000 -0.00125 -0.00125 0.60100 D19 1.63903 0.00002 0.00000 -0.00103 -0.00103 1.63801 D20 -0.30275 -0.00001 0.00000 -0.00104 -0.00104 -0.30379 D21 -2.91296 0.00000 0.00000 -0.00107 -0.00107 -2.91403 D22 -0.00320 0.00001 0.00000 0.00319 0.00319 0.00000 D23 2.09324 0.00002 0.00000 0.00344 0.00344 2.09668 D24 -2.17379 0.00000 0.00000 0.00308 0.00308 -2.17070 D25 2.16721 0.00001 0.00000 0.00349 0.00349 2.17069 D26 -2.01954 0.00002 0.00000 0.00374 0.00374 -2.01580 D27 -0.00338 0.00000 0.00000 0.00338 0.00338 0.00000 D28 -2.10023 0.00002 0.00000 0.00354 0.00354 -2.09669 D29 -0.00379 0.00002 0.00000 0.00379 0.00379 0.00000 D30 2.01236 0.00001 0.00000 0.00343 0.00343 2.01579 D31 1.13182 -0.00002 0.00000 -0.00167 -0.00167 1.13015 D32 -1.63632 -0.00001 0.00000 -0.00168 -0.00168 -1.63800 D33 -0.60008 0.00001 0.00000 -0.00092 -0.00092 -0.60099 D34 2.91496 0.00002 0.00000 -0.00092 -0.00092 2.91404 D35 3.07298 -0.00001 0.00000 -0.00104 -0.00104 3.07195 D36 0.30484 0.00000 0.00000 -0.00104 -0.00104 0.30379 D37 -1.12885 0.00002 0.00000 -0.00130 -0.00130 -1.13015 D38 0.60223 0.00001 0.00000 -0.00123 -0.00123 0.60100 D39 -3.07099 0.00001 0.00000 -0.00095 -0.00095 -3.07194 D40 1.63932 0.00001 0.00000 -0.00132 -0.00132 1.63801 D41 -2.91278 0.00000 0.00000 -0.00125 -0.00125 -2.91403 D42 -0.30282 0.00000 0.00000 -0.00097 -0.00097 -0.30379 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 12 14:30:28 2014.