Entering Link 1 = C:\G09W\l1.exe PID= 2164. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Boat\RSG_OptandFreq_Boat_QST3 _Attempt4.chk ------------------------------------------- # opt=(calcall,qst3,noeigen) freq rhf/3-21g ------------------------------------------- 1/5=1,10=4,11=1,18=20,27=203,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,27=203/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,27=203/3(-9); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; -------- Reactant -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -5.9785 3.50721 0.97379 C -5.06109 3.56052 0.00747 C -4.30389 2.27502 -0.3743 C -3.19057 1.91488 0.63939 C -2.9982 3.07548 1.71543 C -3.66804 3.03195 2.86768 H -6.5404 4.38872 1.27721 H -4.78487 4.48663 -0.4518 H -2.31944 3.91022 1.52928 H -3.56181 3.80637 3.62282 H -4.35435 2.21936 3.09907 H -6.20187 2.58441 1.50273 H -3.86843 2.38477 -1.37623 H -5.00666 1.43077 -0.4267 H -3.39958 0.91091 1.03656 H -2.22523 1.85321 0.11993 ------- Product ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.19057 1.91488 0.63939 C -3.09626 2.90073 1.77156 C -3.81218 2.85369 2.89562 C -5.9785 3.50721 0.97379 C -5.06109 3.56052 0.00747 C -4.30389 2.27502 -0.3743 H -2.22523 1.85321 0.11993 H -2.36633 3.7024 1.64238 H -4.85425 4.48232 -0.49493 H -3.86843 2.38477 -1.37623 H -5.00666 1.43077 -0.4267 H -3.39958 0.91091 1.03656 H -3.69371 3.59363 3.68282 H -4.55021 2.07294 3.07052 H -6.20187 2.58441 1.50273 H -6.5404 4.38872 1.27721 ---------------- Transition State ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.71001 -0.47804 -0.48078 C -1.25116 0.4116 -1.39931 C -0.18962 0.57803 -2.57806 C 1.02414 1.70381 -1.46124 C 0.31159 1.81663 -0.27483 C 0.68786 0.55418 0.62442 H -1.11683 -0.39986 0.50822 H -1.97634 1.13705 -1.08118 H -0.67729 2.23301 -0.22894 H 0.02781 0.19885 1.3911 H 1.73456 0.34002 0.7337 H -0.33927 -1.43759 -0.78932 H -0.1758 1.45368 -3.19674 H 0.20916 -0.32836 -2.99375 H 2.08695 1.54955 -1.458 H 0.6059 2.24714 -2.28561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 1.3335 1.5042 calculate D2E/DX2 analyti! ! R2 R(1,6) 2.0594 3.0251 1.5481 calculate D2E/DX2 analyti! ! R3 R(1,7) 1.0723 1.0885 1.098 calculate D2E/DX2 analyti! ! R4 R(1,12) 1.074 1.0868 1.0997 calculate D2E/DX2 analyti! ! R5 R(2,3) 1.595 1.54 1.3335 calculate D2E/DX2 analyti! ! R6 R(2,8) 1.0739 1.07 1.0919 calculate D2E/DX2 analyti! ! R7 R(3,4) 1.997 1.5481 2.9687 calculate D2E/DX2 analyti! ! R8 R(3,13) 1.0723 1.098 1.0868 calculate D2E/DX2 analyti! ! R9 R(3,14) 1.074 1.0997 1.0885 calculate D2E/DX2 analyti! ! R10 R(4,5) 1.3885 1.5943 1.3335 calculate D2E/DX2 analyti! ! R11 R(4,15) 1.074 1.0997 1.0868 calculate D2E/DX2 analyti! ! R12 R(4,16) 1.0723 1.098 1.0885 calculate D2E/DX2 analyti! ! R13 R(5,6) 1.595 1.3335 1.54 calculate D2E/DX2 analyti! ! R14 R(5,9) 1.074 1.0919 1.07 calculate D2E/DX2 analyti! ! R15 R(6,10) 1.0723 1.0868 1.098 calculate D2E/DX2 analyti! ! R16 R(6,11) 1.074 1.0885 1.0997 calculate D2E/DX2 analyti! ! A1 A(2,1,6) 107.3623 86.2448 112.672 calculate D2E/DX2 analyti! ! A2 A(2,1,7) 114.5552 121.6516 109.7421 calculate D2E/DX2 analyti! ! A3 A(2,1,12) 121.127 121.8702 109.7813 calculate D2E/DX2 analyti! ! A4 A(6,1,7) 74.097 110.303 109.6058 calculate D2E/DX2 analyti! ! A5 A(6,1,12) 111.5734 73.6732 108.1899 calculate D2E/DX2 analyti! ! A6 A(7,1,12) 117.4593 116.4777 106.6601 calculate D2E/DX2 analyti! ! A7 A(1,2,3) 107.239 118.9817 125.2868 calculate D2E/DX2 analyti! ! A8 A(1,2,8) 120.0 121.5497 115.7269 calculate D2E/DX2 analyti! ! A9 A(3,2,8) 126.7151 119.2845 118.9817 calculate D2E/DX2 analyti! ! A10 A(2,3,4) 92.8678 112.672 80.6954 calculate D2E/DX2 analyti! ! A11 A(2,3,13) 121.3457 109.7421 121.8702 calculate D2E/DX2 analyti! ! A12 A(2,3,14) 116.4307 109.7813 121.6516 calculate D2E/DX2 analyti! ! A13 A(4,3,13) 81.6324 109.6058 113.4871 calculate D2E/DX2 analyti! ! A14 A(4,3,14) 117.8121 108.1899 76.5353 calculate D2E/DX2 analyti! ! A15 A(13,3,14) 117.4593 106.6601 116.4777 calculate D2E/DX2 analyti! ! A16 A(3,4,5) 102.225 111.06 88.6182 calculate D2E/DX2 analyti! ! A17 A(3,4,15) 121.4803 108.1899 69.3911 calculate D2E/DX2 analyti! ! A18 A(3,4,16) 67.5802 109.6058 111.9938 calculate D2E/DX2 analyti! ! A19 A(5,4,15) 121.127 116.3444 121.8702 calculate D2E/DX2 analyti! ! A20 A(5,4,16) 114.5552 104.7214 121.6516 calculate D2E/DX2 analyti! ! A21 A(15,4,16) 117.4593 106.6601 116.4777 calculate D2E/DX2 analyti! ! A22 A(4,5,6) 107.239 119.9213 118.9817 calculate D2E/DX2 analyti! ! A23 A(4,5,9) 122.7199 121.0963 120.5092 calculate D2E/DX2 analyti! ! A24 A(6,5,9) 120.0 118.9817 120.5092 calculate D2E/DX2 analyti! ! A25 A(1,6,5) 86.2173 80.6511 112.672 calculate D2E/DX2 analyti! ! A26 A(1,6,10) 78.4502 113.4341 109.6058 calculate D2E/DX2 analyti! ! A27 A(1,6,11) 128.0405 76.6327 108.1899 calculate D2E/DX2 analyti! ! A28 A(5,6,10) 121.3457 121.8702 109.7421 calculate D2E/DX2 analyti! ! A29 A(5,6,11) 116.4307 121.6516 109.7813 calculate D2E/DX2 analyti! ! A30 A(10,6,11) 117.4593 116.4777 106.6601 calculate D2E/DX2 analyti! ! D1 D(6,1,2,3) 77.5908 68.512 86.3 calculate D2E/DX2 analyti! ! D2 D(6,1,2,8) -76.8239 -106.5205 -94.4963 calculate D2E/DX2 analyti! ! D3 D(7,1,2,3) 157.641 -179.8937 -151.2698 calculate D2E/DX2 analyti! ! D4 D(7,1,2,8) 3.2263 5.0739 27.934 calculate D2E/DX2 analyti! ! D5 D(12,1,2,3) -52.1153 0.3841 -34.3482 calculate D2E/DX2 analyti! ! D6 D(12,1,2,8) 153.4701 -174.6483 144.8556 calculate D2E/DX2 analyti! ! D7 D(2,1,6,5) -0.369 -2.5053 0.0 calculate D2E/DX2 analyti! ! D8 D(2,1,6,10) 122.6983 118.2818 122.5068 calculate D2E/DX2 analyti! ! D9 D(2,1,6,11) -121.3446 -128.3611 -121.5557 calculate D2E/DX2 analyti! ! D10 D(7,1,6,5) -111.6938 -124.9466 -122.5068 calculate D2E/DX2 analyti! ! D11 D(7,1,6,10) 11.3734 -4.1596 0.0 calculate D2E/DX2 analyti! ! D12 D(7,1,6,11) 127.3305 109.1976 115.9374 calculate D2E/DX2 analyti! ! D13 D(12,1,6,5) 134.5443 122.2863 121.5557 calculate D2E/DX2 analyti! ! D14 D(12,1,6,10) -102.3884 -116.9266 -115.9374 calculate D2E/DX2 analyti! ! D15 D(12,1,6,11) 13.5687 -3.5695 0.0 calculate D2E/DX2 analyti! ! D16 D(1,2,3,4) -74.1536 -77.42 -68.4929 calculate D2E/DX2 analyti! ! D17 D(1,2,3,13) -156.1003 160.1498 179.5641 calculate D2E/DX2 analyti! ! D18 D(1,2,3,14) 48.9798 43.2282 -0.7137 calculate D2E/DX2 analyti! ! D19 D(8,2,3,4) 78.0356 97.7267 112.3271 calculate D2E/DX2 analyti! ! D20 D(8,2,3,13) -3.9111 -24.7035 0.3841 calculate D2E/DX2 analyti! ! D21 D(8,2,3,14) -158.831 -141.6251 -179.8937 calculate D2E/DX2 analyti! ! D22 D(2,3,4,5) -2.5891 -7.2786 -2.6805 calculate D2E/DX2 analyti! ! D23 D(2,3,4,15) 136.2518 121.5557 122.3023 calculate D2E/DX2 analyti! ! D24 D(2,3,4,16) -114.3411 -122.5068 -126.485 calculate D2E/DX2 analyti! ! D25 D(13,3,4,5) 118.6821 115.2283 118.1281 calculate D2E/DX2 analyti! ! D26 D(13,3,4,15) -102.4771 -115.9374 -116.889 calculate D2E/DX2 analyti! ! D27 D(13,3,4,16) 6.9301 0.0 -5.6764 calculate D2E/DX2 analyti! ! D28 D(14,3,4,5) -124.6152 -128.8343 -128.5546 calculate D2E/DX2 analyti! ! D29 D(14,3,4,15) 14.2257 0.0 -3.5717 calculate D2E/DX2 analyti! ! D30 D(14,3,4,16) 123.6328 115.9374 107.6409 calculate D2E/DX2 analyti! ! D31 D(3,4,5,6) 86.9128 92.331 64.9427 calculate D2E/DX2 analyti! ! D32 D(3,4,5,9) -58.3342 -87.9902 -115.0573 calculate D2E/DX2 analyti! ! D33 D(15,4,5,6) -52.1153 -31.9993 0.3841 calculate D2E/DX2 analyti! ! D34 D(15,4,5,9) 162.6378 147.6796 -179.6159 calculate D2E/DX2 analyti! ! D35 D(16,4,5,6) 157.641 -149.4437 -179.8937 calculate D2E/DX2 analyti! ! D36 D(16,4,5,9) 12.394 30.2351 0.1063 calculate D2E/DX2 analyti! ! D37 D(4,5,6,1) -82.0754 -68.0766 -77.42 calculate D2E/DX2 analyti! ! D38 D(4,5,6,10) -156.1003 -179.9303 160.1498 calculate D2E/DX2 analyti! ! D39 D(4,5,6,11) 48.9798 -0.2081 43.2282 calculate D2E/DX2 analyti! ! D40 D(9,5,6,1) 64.2978 112.2378 102.58 calculate D2E/DX2 analyti! ! D41 D(9,5,6,10) -9.727 0.3841 -19.8502 calculate D2E/DX2 analyti! ! D42 D(9,5,6,11) -164.647 -179.8937 -136.7718 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 -0.710015 -0.478044 -0.480775 2 6 0 -1.251158 0.411597 -1.399311 3 6 0 -0.189618 0.578030 -2.578063 4 6 0 1.024142 1.703811 -1.461237 5 6 0 0.311595 1.816630 -0.274833 6 6 0 0.687861 0.554177 0.624423 7 1 0 -1.116834 -0.399859 0.508221 8 1 0 -1.976338 1.137047 -1.081182 9 1 0 -0.677289 2.233010 -0.228941 10 1 0 0.027807 0.198849 1.391103 11 1 0 1.734556 0.340023 0.733699 12 1 0 -0.339270 -1.437586 -0.789323 13 1 0 -0.175805 1.453685 -3.196743 14 1 0 0.209160 -0.328364 -2.993754 15 1 0 2.086952 1.549549 -1.457997 16 1 0 0.605898 2.247143 -2.285610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388527 0.000000 3 C 2.405145 1.595000 0.000000 4 C 2.954505 2.617373 1.996972 0.000000 5 C 2.520244 2.383435 2.662745 1.388527 0.000000 6 C 2.059369 2.806354 3.320611 2.405145 1.595000 7 H 1.072254 2.077301 3.367662 3.589982 2.750710 8 H 2.138360 1.073950 2.396982 3.077099 2.519259 9 H 2.722922 2.239784 2.914645 2.166442 1.073950 10 H 2.122850 3.076918 3.993161 3.375417 2.339465 11 H 2.849580 3.670060 3.837558 2.679990 2.285240 12 H 1.073952 2.150140 2.699017 3.489805 3.358310 13 H 3.375417 2.339465 1.072254 2.124715 2.984434 14 H 2.679990 2.285240 1.073952 2.672553 3.464683 15 H 3.590142 3.527230 2.716830 1.073952 2.150140 16 H 3.523592 2.757428 1.871981 1.072254 2.077301 6 7 8 9 10 6 C 0.000000 7 H 2.044654 0.000000 8 H 3.216641 2.372136 0.000000 9 H 2.326015 2.769225 1.901309 0.000000 10 H 1.072254 1.564652 3.317982 2.694349 0.000000 11 H 1.073952 2.954435 4.207109 3.213575 1.834421 12 H 2.649678 1.834421 3.064948 3.728479 2.750804 13 H 4.019495 4.248284 2.796029 3.109129 4.760715 14 H 3.754895 3.745290 3.252962 3.871772 4.420160 15 H 2.699017 4.234436 4.101520 3.101406 3.765878 16 H 3.367662 4.216623 3.057924 2.424181 4.248284 11 12 13 14 15 11 H 0.000000 12 H 3.127338 0.000000 13 H 4.509777 3.765878 0.000000 14 H 4.082582 2.527976 1.834421 0.000000 15 H 2.527976 3.905976 2.855257 3.067770 0.000000 16 H 3.745290 4.087718 1.439027 2.700390 1.834421 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 0.423250 -1.398342 -0.262798 2 6 0 -0.669011 -1.072412 0.530135 3 6 0 -1.624629 -0.139512 -0.341942 4 6 0 -0.408358 1.435284 -0.172833 5 6 0 0.595813 0.944124 0.650823 6 6 0 1.674081 0.237437 -0.288302 7 1 0 1.299024 -1.689620 0.283008 8 1 0 -0.575500 -1.074228 1.600005 9 1 0 0.402705 0.555798 1.633310 10 1 0 2.326495 -0.525860 0.087812 11 1 0 2.009603 0.800772 -1.138861 12 1 0 0.292369 -1.810726 -1.245743 13 1 0 -2.313138 0.540531 0.119821 14 1 0 -1.859761 -0.487164 -1.330488 15 1 0 -0.179047 2.059876 -1.015848 16 1 0 -1.349635 1.591142 0.316486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5386797 4.0038489 2.6433680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0411410320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.386532106 A.U. after 18 cycles Convg = 0.1792D-08 -V/T = 2.0023 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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 3.64D+01 3.71D+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= 3.71D+00 4.62D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 4.21D-01 3.56D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 2.11D-02 4.86D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-03 3.32D-02. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.30D-04 4.99D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 6.91D-06 4.86D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.56D-07 1.70D-04. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.01D-09 1.60D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.83D-11 1.24D-06. 3 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 9.99D-13 3.05D-07. Inverted reduced A of dimension 33 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.56D-02 1.05D-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= 3.52D-03 1.77D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 5.15D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-07 7.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.89D-09 5.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-11 3.90D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.60D-14 2.97D-08. Inverted reduced A of dimension 304 with in-core refinement. Isotropic polarizability for W= 0.000000 65.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.20149 -11.19253 -11.19205 -11.16435 -11.16207 Alpha occ. eigenvalues -- -11.15971 -1.09713 -1.00396 -0.95482 -0.85381 Alpha occ. eigenvalues -- -0.79844 -0.72601 -0.69509 -0.61220 -0.58251 Alpha occ. eigenvalues -- -0.57269 -0.54973 -0.54301 -0.47986 -0.47539 Alpha occ. eigenvalues -- -0.43222 -0.31220 -0.23842 Alpha virt. eigenvalues -- 0.07259 0.20280 0.23792 0.27962 0.28275 Alpha virt. eigenvalues -- 0.30359 0.32739 0.34947 0.35091 0.37671 Alpha virt. eigenvalues -- 0.38938 0.42770 0.43422 0.48458 0.49184 Alpha virt. eigenvalues -- 0.55108 0.56992 0.87652 0.88478 0.93415 Alpha virt. eigenvalues -- 0.95976 0.97370 0.99252 1.00619 1.07365 Alpha virt. eigenvalues -- 1.08190 1.09887 1.12255 1.15540 1.17996 Alpha virt. eigenvalues -- 1.22925 1.24509 1.29409 1.31394 1.33237 Alpha virt. eigenvalues -- 1.34266 1.36621 1.37939 1.41489 1.43250 Alpha virt. eigenvalues -- 1.44579 1.47639 1.56080 1.58285 1.68635 Alpha virt. eigenvalues -- 1.70253 1.94341 1.96705 2.26724 2.63214 Alpha virt. eigenvalues -- 2.80174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.476943 0.450907 -0.136911 -0.049349 -0.066553 0.032948 2 C 0.450907 5.510693 0.442029 -0.064351 -0.236098 -0.057417 3 C -0.136911 0.442029 5.473033 0.065713 -0.060254 -0.029229 4 C -0.049349 -0.064351 0.065713 5.527839 0.398259 -0.129554 5 C -0.066553 -0.236098 -0.060254 0.398259 5.468196 0.457015 6 C 0.032948 -0.057417 -0.029229 -0.129554 0.457015 5.483405 7 H 0.387644 -0.055978 0.005909 0.001339 -0.000603 -0.060169 8 H -0.050898 0.418724 -0.022724 0.001045 -0.012491 0.001405 9 H -0.002759 -0.009579 0.001124 -0.044050 0.414766 -0.029150 10 H -0.048079 0.003600 0.000372 0.004104 -0.029812 0.373217 11 H 0.001074 0.000517 0.000317 -0.000217 -0.034876 0.385033 12 H 0.396866 -0.039000 -0.001468 0.000082 -0.001009 -0.006648 13 H 0.003952 -0.028816 0.375018 -0.060917 0.005721 0.000285 14 H 0.000886 -0.031523 0.382511 -0.003933 0.000104 0.000512 15 H 0.000343 0.000713 -0.000492 0.401298 -0.039418 -0.003916 16 H 0.001716 -0.001484 -0.087134 0.390979 -0.055820 0.006840 7 8 9 10 11 12 1 C 0.387644 -0.050898 -0.002759 -0.048079 0.001074 0.396866 2 C -0.055978 0.418724 -0.009579 0.003600 0.000517 -0.039000 3 C 0.005909 -0.022724 0.001124 0.000372 0.000317 -0.001468 4 C 0.001339 0.001045 -0.044050 0.004104 -0.000217 0.000082 5 C -0.000603 -0.012491 0.414766 -0.029812 -0.034876 -0.001009 6 C -0.060169 0.001405 -0.029150 0.373217 0.385033 -0.006648 7 H 0.538744 -0.001952 0.000605 -0.004839 0.001308 -0.020772 8 H -0.001952 0.456960 -0.000469 -0.000069 -0.000007 0.001840 9 H 0.000605 -0.000469 0.448551 0.000349 0.000971 0.000036 10 H -0.004839 -0.000069 0.000349 0.512195 -0.024654 0.000593 11 H 0.001308 -0.000007 0.000971 -0.024654 0.452887 -0.000328 12 H -0.020772 0.001840 0.000036 0.000593 -0.000328 0.440805 13 H -0.000099 -0.000070 0.000045 -0.000004 -0.000006 0.000005 14 H -0.000045 0.000790 -0.000001 -0.000012 -0.000002 0.000990 15 H -0.000003 -0.000011 0.001593 0.000051 0.001370 -0.000006 16 H -0.000059 0.000118 -0.001855 -0.000115 -0.000019 -0.000020 13 14 15 16 1 C 0.003952 0.000886 0.000343 0.001716 2 C -0.028816 -0.031523 0.000713 -0.001484 3 C 0.375018 0.382511 -0.000492 -0.087134 4 C -0.060917 -0.003933 0.401298 0.390979 5 C 0.005721 0.000104 -0.039418 -0.055820 6 C 0.000285 0.000512 -0.003916 0.006840 7 H -0.000099 -0.000045 -0.000003 -0.000059 8 H -0.000070 0.000790 -0.000011 0.000118 9 H 0.000045 -0.000001 0.001593 -0.001855 10 H -0.000004 -0.000012 0.000051 -0.000115 11 H -0.000006 -0.000002 0.001370 -0.000019 12 H 0.000005 0.000990 -0.000006 -0.000020 13 H 0.517030 -0.023485 0.000785 -0.009834 14 H -0.023485 0.440209 -0.000564 0.002361 15 H 0.000785 -0.000564 0.436404 -0.021575 16 H -0.009834 0.002361 -0.021575 0.565817 Mulliken atomic charges: 1 1 C -0.398729 2 C -0.302938 3 C -0.407815 4 C -0.438288 5 C -0.207128 6 C -0.424579 7 H 0.208969 8 H 0.207810 9 H 0.219824 10 H 0.213102 11 H 0.216632 12 H 0.228034 13 H 0.220390 14 H 0.231204 15 H 0.223428 16 H 0.210083 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038274 2 C -0.095128 3 C 0.043779 4 C -0.004777 5 C 0.012696 6 C 0.005156 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.095653 2 C -0.287425 3 C 0.199557 4 C -0.137525 5 C -0.153152 6 C -0.035389 7 H -0.005306 8 H 0.067244 9 H 0.094354 10 H 0.000657 11 H 0.036858 12 H 0.045906 13 H -0.020244 14 H 0.024445 15 H 0.051832 16 H 0.022535 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.136253 2 C -0.220181 3 C 0.203758 4 C -0.063158 5 C -0.058798 6 C 0.002126 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 559.0143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1028 Y= 0.2784 Z= -0.3502 Tot= 0.4591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1404 YY= -44.0792 ZZ= -36.3796 XY= -3.8562 XZ= -0.0856 YZ= -0.5745 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7260 YY= -4.2128 ZZ= 3.4868 XY= -3.8562 XZ= -0.0856 YZ= -0.5745 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3173 YYY= 2.6906 ZZZ= 1.0209 XYY= 2.4026 XXY= 1.0708 XXZ= -4.3026 XZZ= -0.8341 YZZ= -1.5671 YYZ= -6.6886 XYZ= -3.8334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.1173 YYYY= -341.0750 ZZZZ= -104.9008 XXXY= -18.9170 XXXZ= -1.9264 YYYX= -11.7180 YYYZ= -4.2975 ZZZX= 0.5636 ZZZY= -1.0790 XXYY= -115.3052 XXZZ= -75.0122 YYZZ= -65.6790 XXYZ= -1.4870 YYXZ= -0.9688 ZZXY= 1.2814 N-N= 2.310411410320D+02 E-N=-9.997118897355D+02 KE= 2.308558765039D+02 Exact polarizability: 79.613 -4.516 64.443 -1.971 -0.281 52.108 Approx polarizability: 80.348 -5.999 61.731 -2.887 -0.471 53.684 Calling FoFJK, ICntrl= 100127 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 -0.055835618 0.002897445 0.001677927 2 6 0.056976679 -0.066794976 -0.095187791 3 6 -0.082657362 -0.000950202 0.071442913 4 6 -0.016542313 0.048490090 -0.013240481 5 6 0.090508678 -0.086229772 0.083830327 6 6 -0.035735258 0.104320178 -0.041439080 7 1 -0.028844902 -0.029234101 -0.015100657 8 1 0.009575627 0.005033174 -0.010735794 9 1 0.011289471 -0.003064993 0.003586565 10 1 0.022288605 0.024629099 0.021492301 11 1 -0.000944393 -0.009546058 -0.013075560 12 1 0.016421738 0.006418712 0.002376439 13 1 -0.031744330 -0.025468897 -0.024779537 14 1 0.008901826 0.000646551 0.008531620 15 1 -0.003797022 -0.015455520 -0.002862781 16 1 0.040138573 0.044309270 0.023483590 ------------------------------------------------------------------- Cartesian Forces: Max 0.104320178 RMS 0.041437319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108529878 RMS 0.028681829 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 --- -0.04216 -0.00960 -0.00237 0.00043 0.00635 Eigenvalues --- 0.01518 0.01801 0.02508 0.02967 0.03223 Eigenvalues --- 0.03282 0.03710 0.04496 0.04919 0.05708 Eigenvalues --- 0.06212 0.06497 0.06608 0.06924 0.08016 Eigenvalues --- 0.08250 0.08879 0.10520 0.11923 0.13558 Eigenvalues --- 0.14128 0.17804 0.18973 0.27337 0.36152 Eigenvalues --- 0.37979 0.38433 0.38600 0.39286 0.39777 Eigenvalues --- 0.39994 0.40148 0.40358 0.40418 0.41328 Eigenvalues --- 0.44142 0.515421000.000001000.000001000.00000 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 D18 D42 1 0.55410 -0.52249 -0.14937 0.14455 -0.14130 A27 D6 D21 D35 A17 1 -0.13972 0.13387 0.13060 0.12946 0.12780 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07943 -0.07943 0.00478 -0.04216 2 R2 -0.55410 0.55410 -0.00648 -0.00960 3 R3 0.00326 -0.00326 0.00357 -0.00237 4 R4 0.00462 -0.00462 -0.00271 0.00043 5 R5 -0.07484 0.07484 -0.00013 0.00635 6 R6 0.00837 -0.00837 -0.00899 0.01518 7 R7 0.52249 -0.52249 0.00173 0.01801 8 R8 -0.00474 0.00474 -0.02352 0.02508 9 R9 -0.00477 0.00477 -0.01091 0.02967 10 R10 -0.11171 0.11171 0.00895 0.03223 11 R11 -0.00540 0.00540 0.00778 0.03282 12 R12 -0.00411 0.00411 -0.01636 0.03710 13 R13 0.07568 -0.07568 -0.00761 0.04496 14 R14 -0.00866 0.00866 -0.01208 0.04919 15 R15 0.00392 -0.00392 0.00521 0.05708 16 R16 0.00396 -0.00396 -0.01389 0.06212 17 A1 0.09692 -0.09692 -0.00295 0.06497 18 A2 -0.00834 0.00834 -0.00388 0.06608 19 A3 -0.10064 0.10064 -0.02524 0.06924 20 A4 -0.00761 0.00761 -0.00168 0.08016 21 A5 0.12040 -0.12040 -0.00152 0.08250 22 A6 -0.00058 0.00058 -0.00336 0.08879 23 A7 0.01999 -0.01999 0.00186 0.10520 24 A8 -0.02302 0.02302 -0.06263 0.11923 25 A9 0.01254 -0.01254 -0.03094 0.13558 26 A10 -0.11258 0.11258 -0.02636 0.14128 27 A11 0.01266 -0.01266 -0.01425 0.17804 28 A12 0.07087 -0.07087 -0.00849 0.18973 29 A13 0.01802 -0.01802 0.04179 0.27337 30 A14 -0.11827 0.11827 0.05114 0.36152 31 A15 0.00815 -0.00815 0.00434 0.37979 32 A16 -0.06405 0.06405 0.00734 0.38433 33 A17 -0.12780 0.12780 0.00875 0.38600 34 A18 0.00033 -0.00033 -0.00023 0.39286 35 A19 0.08600 -0.08600 0.00045 0.39777 36 A20 0.02692 -0.02692 -0.00076 0.39994 37 A21 -0.00650 0.00650 -0.00158 0.40148 38 A22 -0.00451 0.00451 -0.00560 0.40358 39 A23 0.00666 -0.00666 0.00302 0.40418 40 A24 -0.00945 0.00945 0.00296 0.41328 41 A25 0.09133 -0.09133 -0.06849 0.44142 42 A26 -0.02622 0.02622 -0.02563 0.51542 43 A27 0.13972 -0.13972 0.000001000.00000 44 A28 -0.00602 0.00602 0.000001000.00000 45 A29 -0.07677 0.07677 0.000001000.00000 46 A30 -0.00538 0.00538 0.000001000.00000 47 D1 0.07764 -0.07764 0.000001000.00000 48 D2 0.05413 -0.05413 0.000001000.00000 49 D3 0.10674 -0.10674 0.000001000.00000 50 D4 0.08324 -0.08324 0.000001000.00000 51 D5 -0.11036 0.11036 0.000001000.00000 52 D6 -0.13387 0.13387 0.000001000.00000 53 D7 0.01151 -0.01151 0.000001000.00000 54 D8 -0.01541 0.01541 0.000001000.00000 55 D9 -0.02103 0.02103 0.000001000.00000 56 D10 0.03991 -0.03991 0.000001000.00000 57 D11 0.01299 -0.01299 0.000001000.00000 58 D12 0.00736 -0.00736 0.000001000.00000 59 D13 0.05939 -0.05939 0.000001000.00000 60 D14 0.03247 -0.03247 0.000001000.00000 61 D15 0.02685 -0.02685 0.000001000.00000 62 D16 0.03840 -0.03840 0.000001000.00000 63 D17 0.08620 -0.08620 0.000001000.00000 64 D18 -0.14455 0.14455 0.000001000.00000 65 D19 0.05236 -0.05236 0.000001000.00000 66 D20 0.10015 -0.10015 0.000001000.00000 67 D21 -0.13060 0.13060 0.000001000.00000 68 D22 0.01263 -0.01263 0.000001000.00000 69 D23 -0.06023 0.06023 0.000001000.00000 70 D24 -0.03949 0.03949 0.000001000.00000 71 D25 0.04082 -0.04082 0.000001000.00000 72 D26 -0.03203 0.03203 0.000001000.00000 73 D27 -0.01129 0.01129 0.000001000.00000 74 D28 0.04747 -0.04747 0.000001000.00000 75 D29 -0.02538 0.02538 0.000001000.00000 76 D30 -0.00464 0.00464 0.000001000.00000 77 D31 -0.10555 0.10555 0.000001000.00000 78 D32 -0.09038 0.09038 0.000001000.00000 79 D33 0.07989 -0.07989 0.000001000.00000 80 D34 0.09506 -0.09506 0.000001000.00000 81 D35 -0.12946 0.12946 0.000001000.00000 82 D36 -0.11429 0.11429 0.000001000.00000 83 D37 -0.04238 0.04238 0.000001000.00000 84 D38 -0.07209 0.07209 0.000001000.00000 85 D39 0.14937 -0.14937 0.000001000.00000 86 D40 -0.05045 0.05045 0.000001000.00000 87 D41 -0.08016 0.08016 0.000001000.00000 88 D42 0.14130 -0.14130 0.000001000.00000 RFO step: Lambda0=5.352585845D-04 Lambda=-7.19944108D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.334 Iteration 1 RMS(Cart)= 0.04924460 RMS(Int)= 0.00208723 Iteration 2 RMS(Cart)= 0.00211344 RMS(Int)= 0.00086325 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00086324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62393 -0.01080 0.00000 0.01008 0.01145 2.63539 R2 3.89164 0.07633 0.00000 0.00977 0.01066 3.90230 R3 2.02627 -0.00512 0.00000 0.00125 0.00125 2.02752 R4 2.02947 -0.00075 0.00000 0.00000 0.00000 2.02947 R5 3.01411 -0.09386 0.00000 -0.18855 -0.18729 2.82682 R6 2.02947 -0.00625 0.00000 -0.00161 -0.00161 2.02786 R7 3.77373 0.08400 0.00000 0.10261 0.10170 3.87543 R8 2.02627 -0.00691 0.00000 -0.00304 -0.00304 2.02323 R9 2.02947 -0.00054 0.00000 0.00052 0.00052 2.03000 R10 2.62393 0.00067 0.00000 -0.01744 -0.01886 2.60507 R11 2.02947 -0.00155 0.00000 0.00074 0.00074 2.03022 R12 2.02627 -0.01126 0.00000 0.00065 0.00065 2.02692 R13 3.01411 -0.10853 0.00000 -0.04231 -0.04346 2.97065 R14 2.02947 -0.01143 0.00000 0.00272 0.00272 2.03219 R15 2.02627 -0.00651 0.00000 0.00139 0.00139 2.02765 R16 2.02947 -0.00035 0.00000 -0.00105 -0.00105 2.02843 A1 1.87383 0.00402 0.00000 -0.06325 -0.06107 1.81276 A2 1.99937 -0.00204 0.00000 0.01289 0.01410 2.01346 A3 2.11406 0.00456 0.00000 0.00809 0.00611 2.12018 A4 1.29324 0.04536 0.00000 0.02435 0.02358 1.31682 A5 1.94732 -0.02917 0.00000 0.01082 0.01010 1.95743 A6 2.05005 -0.00970 0.00000 -0.00168 -0.00196 2.04809 A7 1.87167 0.03504 0.00000 0.08143 0.08140 1.95307 A8 2.09440 -0.00713 0.00000 -0.02967 -0.03050 2.06389 A9 2.21160 -0.03134 0.00000 -0.02672 -0.02713 2.18447 A10 1.62085 0.04108 0.00000 -0.02990 -0.02848 1.59237 A11 2.11788 0.00112 0.00000 0.00596 0.00622 2.12410 A12 2.03210 -0.00945 0.00000 0.01220 0.01143 2.04353 A13 1.42475 0.03025 0.00000 -0.00630 -0.00665 1.41811 A14 2.05621 -0.04138 0.00000 0.01777 0.01748 2.07369 A15 2.05005 -0.00466 0.00000 -0.00965 -0.00951 2.04054 A16 1.78416 0.00465 0.00000 0.02690 0.02548 1.80964 A17 2.12023 -0.02905 0.00000 -0.03917 -0.03910 2.08113 A18 1.17950 0.05996 0.00000 0.02609 0.02705 1.20654 A19 2.11406 0.00222 0.00000 0.00668 0.00777 2.12184 A20 1.99937 0.00306 0.00000 0.00104 -0.00020 1.99916 A21 2.05005 -0.01798 0.00000 -0.01416 -0.01401 2.03605 A22 1.87167 0.04348 0.00000 0.00659 0.00598 1.87765 A23 2.14187 -0.01899 0.00000 0.00190 0.00172 2.14359 A24 2.09440 -0.02431 0.00000 -0.03190 -0.03225 2.06214 A25 1.50478 0.04125 0.00000 0.06867 0.06949 1.57427 A26 1.36921 0.02531 0.00000 0.02271 0.02264 1.39185 A27 2.23473 -0.04346 0.00000 -0.12977 -0.13026 2.10447 A28 2.11788 0.00942 0.00000 -0.00059 -0.00307 2.11481 A29 2.03210 -0.01351 0.00000 0.01139 0.01415 2.04625 A30 2.05005 -0.00504 0.00000 0.00268 0.00167 2.05173 D1 1.35421 -0.04189 0.00000 0.03200 0.03403 1.38824 D2 -1.34083 -0.02739 0.00000 -0.01258 -0.01152 -1.35235 D3 2.75135 0.01029 0.00000 0.03658 0.03746 2.78882 D4 0.05631 0.02479 0.00000 -0.00800 -0.00809 0.04822 D5 -0.90958 -0.00707 0.00000 0.07471 0.07538 -0.83420 D6 2.67856 0.00743 0.00000 0.03013 0.02983 2.70839 D7 -0.00644 0.00932 0.00000 0.04643 0.04553 0.03909 D8 2.14149 0.00194 0.00000 0.02130 0.02152 2.16301 D9 -2.11786 0.00832 0.00000 0.02229 0.02315 -2.09471 D10 -1.94943 0.00205 0.00000 0.01562 0.01517 -1.93425 D11 0.19850 -0.00533 0.00000 -0.00951 -0.00884 0.18967 D12 2.22234 0.00105 0.00000 -0.00851 -0.00720 2.21513 D13 2.34824 -0.00535 0.00000 0.01147 0.01100 2.35924 D14 -1.78702 -0.01273 0.00000 -0.01367 -0.01301 -1.80002 D15 0.23682 -0.00635 0.00000 -0.01267 -0.01137 0.22544 D16 -1.29422 0.03644 0.00000 -0.05003 -0.05048 -1.34470 D17 -2.72446 -0.02394 0.00000 -0.02426 -0.02478 -2.74925 D18 0.85486 0.00967 0.00000 -0.04308 -0.04341 0.81145 D19 1.36198 0.03063 0.00000 0.00056 0.00084 1.36281 D20 -0.06826 -0.02975 0.00000 0.02633 0.02653 -0.04173 D21 -2.77212 0.00385 0.00000 0.00751 0.00790 -2.76422 D22 -0.04519 0.01100 0.00000 -0.00105 -0.00145 -0.04664 D23 2.37804 -0.00997 0.00000 0.00072 0.00005 2.37809 D24 -1.99563 0.00523 0.00000 0.00566 0.00488 -1.99075 D25 2.07139 0.00538 0.00000 0.00940 0.00959 2.08098 D26 -1.78856 -0.01559 0.00000 0.01118 0.01108 -1.77748 D27 0.12095 -0.00039 0.00000 0.01611 0.01591 0.13687 D28 -2.17495 0.01154 0.00000 -0.00301 -0.00304 -2.17798 D29 0.24828 -0.00942 0.00000 -0.00124 -0.00154 0.24675 D30 2.15780 0.00577 0.00000 0.00370 0.00329 2.16109 D31 1.51691 -0.04343 0.00000 -0.07238 -0.07368 1.44324 D32 -1.01812 -0.03800 0.00000 -0.02524 -0.02561 -1.04374 D33 -0.90958 -0.00599 0.00000 -0.04981 -0.05063 -0.96021 D34 2.83856 -0.00056 0.00000 -0.00267 -0.00257 2.83600 D35 2.75135 0.02474 0.00000 -0.03259 -0.03352 2.71783 D36 0.21632 0.03017 0.00000 0.01455 0.01454 0.23086 D37 -1.43249 0.03608 0.00000 0.05504 0.05447 -1.37801 D38 -2.72446 -0.01882 0.00000 -0.01706 -0.01694 -2.74140 D39 0.85486 0.00544 0.00000 -0.05139 -0.05075 0.80411 D40 1.12221 0.03210 0.00000 0.02291 0.02223 1.14444 D41 -0.16977 -0.02280 0.00000 -0.04920 -0.04918 -0.21895 D42 -2.87363 0.00145 0.00000 -0.08353 -0.08299 -2.95662 Item Value Threshold Converged? Maximum Force 0.108530 0.000450 NO RMS Force 0.028682 0.000300 NO Maximum Displacement 0.167562 0.001800 NO RMS Displacement 0.049697 0.001200 NO Predicted change in Energy=-5.034190D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706902 -0.511038 -0.480415 2 6 0 -1.171340 0.395757 -1.432725 3 6 0 -0.214274 0.547315 -2.572347 4 6 0 1.015057 1.735684 -1.439975 5 6 0 0.340581 1.856400 -0.243774 6 6 0 0.663188 0.579315 0.614228 7 1 0 -1.149174 -0.422044 0.493046 8 1 0 -1.887667 1.133161 -1.125080 9 1 0 -0.644552 2.281364 -0.170442 10 1 0 0.005775 0.256469 1.398372 11 1 0 1.689604 0.269843 0.667877 12 1 0 -0.325129 -1.474345 -0.762656 13 1 0 -0.212951 1.419136 -3.193802 14 1 0 0.185750 -0.354075 -2.998307 15 1 0 2.076763 1.574804 -1.473343 16 1 0 0.586914 2.291952 -2.250980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394588 0.000000 3 C 2.395615 1.495889 0.000000 4 C 2.988923 2.564330 2.050790 0.000000 5 C 2.599611 2.415157 2.728336 1.378545 0.000000 6 C 2.065008 2.754851 3.305333 2.383433 1.572002 7 H 1.072917 2.092339 3.348183 3.616111 2.820209 8 H 2.124427 1.073096 2.288677 2.981275 2.502971 9 H 2.810245 2.329458 2.993528 2.159579 1.075388 10 H 2.151003 3.069219 3.987432 3.356030 2.317006 11 H 2.769763 3.551532 3.768393 2.654570 2.273353 12 H 1.073951 2.159247 2.715580 3.543888 3.436025 13 H 3.366308 2.251045 1.070645 2.164281 3.033193 14 H 2.676050 2.203404 1.074228 2.735552 3.535198 15 H 3.617379 3.455716 2.740874 1.074344 2.146035 16 H 3.558878 2.712296 1.946519 1.072599 2.068637 6 7 8 9 10 6 C 0.000000 7 H 2.074141 0.000000 8 H 3.136687 2.362704 0.000000 9 H 2.285358 2.829006 1.942946 0.000000 10 H 1.072988 1.616757 3.274373 2.642783 0.000000 11 H 1.073397 2.927103 4.093517 3.193318 1.835506 12 H 2.662724 1.833896 3.061366 3.815507 2.788414 13 H 3.996750 4.226027 2.676951 3.173392 4.742119 14 H 3.761592 3.738474 3.165424 3.953702 4.442515 15 H 2.710562 4.273261 4.004128 3.098763 3.778061 16 H 3.338916 4.231956 2.955334 2.417697 4.218848 11 12 13 14 15 11 H 0.000000 12 H 3.024527 0.000000 13 H 4.455687 3.780910 0.000000 14 H 4.011452 2.552280 1.827966 0.000000 15 H 2.537250 3.946069 2.868274 3.101937 0.000000 16 H 3.718141 4.151135 1.513441 2.778649 1.827203 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 0.301390 -1.468573 -0.213464 2 6 0 -0.758295 -0.945433 0.526986 3 6 0 -1.640005 -0.067933 -0.303836 4 6 0 -0.279149 1.463427 -0.210307 5 6 0 0.717658 0.964822 0.600962 6 6 0 1.661875 0.082809 -0.294413 7 1 0 1.138296 -1.813623 0.362451 8 1 0 -0.650566 -0.881577 1.592749 9 1 0 0.542138 0.652051 1.614779 10 1 0 2.274695 -0.686429 0.134570 11 1 0 1.967410 0.492435 -1.238360 12 1 0 0.144485 -1.920179 -1.175131 13 1 0 -2.266353 0.679791 0.137611 14 1 0 -1.933720 -0.441427 -1.267267 15 1 0 -0.053644 2.020216 -1.101008 16 1 0 -1.183584 1.724020 0.304045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5637912 4.0148189 2.6267263 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5872758044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.435765544 A.U. after 17 cycles Convg = 0.9736D-08 -V/T = 2.0020 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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 3.46D+01 3.59D+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= 3.34D+00 4.07D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 3.38D-01 2.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 1.55D-02 4.61D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.81D-03 2.13D-02. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.67D-04 3.91D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.24D-06 4.08D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-07 1.04D-04. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.85D-09 1.43D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.13D-11 1.18D-06. 3 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.77D-13 1.77D-07. Inverted reduced A of dimension 33 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.32D-02 1.01D-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= 2.93D-03 1.47D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-05 1.04D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.36D-07 7.22D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.43D-09 5.74D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.68D-12 3.48D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.43D-14 2.22D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 64.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.030497519 0.007960959 0.011561779 2 6 0.043305829 -0.056016651 -0.081806313 3 6 -0.076170334 -0.008589814 0.052465492 4 6 -0.011191265 0.062741176 -0.004053459 5 6 0.075838852 -0.083359534 0.068971343 6 6 -0.040020773 0.083281602 -0.041490701 7 1 -0.027730753 -0.027551535 -0.015112884 8 1 0.008417941 0.004834286 -0.008775557 9 1 0.009822738 -0.001777967 0.001908837 10 1 0.022141121 0.023102972 0.020411490 11 1 -0.001958238 -0.007650325 -0.009868463 12 1 0.012150607 0.004941460 0.001725639 13 1 -0.026963463 -0.020944674 -0.020000191 14 1 0.012821243 0.001718313 0.009207567 15 1 -0.004380810 -0.018324863 -0.003169654 16 1 0.034414823 0.035634594 0.018025075 ------------------------------------------------------------------- Cartesian Forces: Max 0.083359534 RMS 0.035946685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090803215 RMS 0.024495347 Search for a saddle point. Step number 2 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 0 LST/QST climbing along tangent vector Eigenvalues --- -0.04668 -0.00100 0.00250 0.00516 0.00864 Eigenvalues --- 0.01517 0.02020 0.02601 0.03136 0.03382 Eigenvalues --- 0.03587 0.03699 0.04980 0.05253 0.05896 Eigenvalues --- 0.06298 0.06623 0.06811 0.07126 0.07943 Eigenvalues --- 0.08413 0.10149 0.11137 0.11488 0.14936 Eigenvalues --- 0.16706 0.18391 0.20814 0.27525 0.34344 Eigenvalues --- 0.38358 0.38517 0.38802 0.39486 0.39777 Eigenvalues --- 0.39969 0.40141 0.40195 0.40669 0.41042 Eigenvalues --- 0.42490 0.531101000.000001000.000001000.00000 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 D18 D42 1 0.55239 -0.52685 -0.14916 0.14807 -0.14394 D6 D21 A27 A17 D35 1 0.13577 0.13125 -0.12898 0.12824 0.12493 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07729 -0.07729 -0.01556 -0.04668 2 R2 -0.55239 0.55239 -0.00099 -0.00100 3 R3 0.00349 -0.00349 -0.00194 0.00250 4 R4 0.00483 -0.00483 -0.00790 0.00516 5 R5 -0.07709 0.07709 0.00865 0.00864 6 R6 0.00842 -0.00842 -0.00105 0.01517 7 R7 0.52685 -0.52685 -0.00333 0.02020 8 R8 -0.00451 0.00451 0.01963 0.02601 9 R9 -0.00453 0.00453 0.01032 0.03136 10 R10 -0.11029 0.11029 -0.00970 0.03382 11 R11 -0.00517 0.00517 0.00591 0.03587 12 R12 -0.00386 0.00386 -0.01028 0.03699 13 R13 0.07580 -0.07580 -0.00046 0.04980 14 R14 -0.00854 0.00854 -0.00895 0.05253 15 R15 0.00415 -0.00415 0.00538 0.05896 16 R16 0.00417 -0.00417 -0.00691 0.06298 17 A1 0.09661 -0.09661 -0.01073 0.06623 18 A2 -0.00670 0.00670 -0.00216 0.06811 19 A3 -0.09332 0.09332 -0.01638 0.07126 20 A4 -0.00599 0.00599 0.00014 0.07943 21 A5 0.11900 -0.11900 -0.01085 0.08413 22 A6 -0.00086 0.00086 0.01528 0.10149 23 A7 0.01875 -0.01875 0.00331 0.11137 24 A8 -0.02080 0.02080 0.01816 0.11488 25 A9 0.01074 -0.01074 -0.02663 0.14936 26 A10 -0.11171 0.11171 -0.03188 0.16706 27 A11 0.00973 -0.00973 -0.00562 0.18391 28 A12 0.07066 -0.07066 -0.05311 0.20814 29 A13 0.02157 -0.02157 0.03465 0.27525 30 A14 -0.11959 0.11959 0.05404 0.34344 31 A15 0.00569 -0.00569 0.00176 0.38358 32 A16 -0.06696 0.06696 0.00315 0.38517 33 A17 -0.12824 0.12824 0.01028 0.38802 34 A18 0.00419 -0.00419 -0.00015 0.39486 35 A19 0.08585 -0.08585 0.00028 0.39777 36 A20 0.02927 -0.02927 -0.00106 0.39969 37 A21 -0.00585 0.00585 -0.00626 0.40141 38 A22 -0.00374 0.00374 -0.00206 0.40195 39 A23 0.00613 -0.00613 -0.00775 0.40669 40 A24 -0.00823 0.00823 0.01190 0.41042 41 A25 0.09849 -0.09849 -0.04168 0.42490 42 A26 -0.02206 0.02206 -0.01488 0.53110 43 A27 0.12898 -0.12898 0.000001000.00000 44 A28 -0.00653 0.00653 0.000001000.00000 45 A29 -0.07072 0.07072 0.000001000.00000 46 A30 -0.00429 0.00429 0.000001000.00000 47 D1 0.07501 -0.07501 0.000001000.00000 48 D2 0.05168 -0.05168 0.000001000.00000 49 D3 0.10954 -0.10954 0.000001000.00000 50 D4 0.08621 -0.08621 0.000001000.00000 51 D5 -0.11244 0.11244 0.000001000.00000 52 D6 -0.13577 0.13577 0.000001000.00000 53 D7 0.01267 -0.01267 0.000001000.00000 54 D8 -0.01235 0.01235 0.000001000.00000 55 D9 -0.01863 0.01863 0.000001000.00000 56 D10 0.03772 -0.03772 0.000001000.00000 57 D11 0.01270 -0.01270 0.000001000.00000 58 D12 0.00642 -0.00642 0.000001000.00000 59 D13 0.05288 -0.05288 0.000001000.00000 60 D14 0.02785 -0.02785 0.000001000.00000 61 D15 0.02158 -0.02158 0.000001000.00000 62 D16 0.03752 -0.03752 0.000001000.00000 63 D17 0.08246 -0.08246 0.000001000.00000 64 D18 -0.14807 0.14807 0.000001000.00000 65 D19 0.05435 -0.05435 0.000001000.00000 66 D20 0.09929 -0.09929 0.000001000.00000 67 D21 -0.13125 0.13125 0.000001000.00000 68 D22 0.01369 -0.01369 0.000001000.00000 69 D23 -0.06066 0.06066 0.000001000.00000 70 D24 -0.03931 0.03931 0.000001000.00000 71 D25 0.04079 -0.04079 0.000001000.00000 72 D26 -0.03356 0.03356 0.000001000.00000 73 D27 -0.01221 0.01221 0.000001000.00000 74 D28 0.04731 -0.04731 0.000001000.00000 75 D29 -0.02704 0.02704 0.000001000.00000 76 D30 -0.00569 0.00569 0.000001000.00000 77 D31 -0.10594 0.10594 0.000001000.00000 78 D32 -0.09391 0.09391 0.000001000.00000 79 D33 0.08496 -0.08496 0.000001000.00000 80 D34 0.09699 -0.09699 0.000001000.00000 81 D35 -0.12493 0.12493 0.000001000.00000 82 D36 -0.11290 0.11290 0.000001000.00000 83 D37 -0.03971 0.03971 0.000001000.00000 84 D38 -0.07540 0.07540 0.000001000.00000 85 D39 0.14916 -0.14916 0.000001000.00000 86 D40 -0.04492 0.04492 0.000001000.00000 87 D41 -0.08062 0.08062 0.000001000.00000 88 D42 0.14394 -0.14394 0.000001000.00000 RFO step: Lambda0=4.710506575D-03 Lambda=-5.46738577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.06559762 RMS(Int)= 0.00355282 Iteration 2 RMS(Cart)= 0.00336646 RMS(Int)= 0.00134225 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00134223 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63539 -0.00386 0.00000 -0.01314 -0.01302 2.62237 R2 3.90230 0.05503 0.00000 0.00673 0.00732 3.90962 R3 2.02752 -0.00457 0.00000 0.00396 0.00396 2.03148 R4 2.02947 -0.00057 0.00000 0.00004 0.00004 2.02951 R5 2.82682 -0.07771 0.00000 -0.04560 -0.04492 2.78190 R6 2.02786 -0.00481 0.00000 0.00110 0.00110 2.02896 R7 3.87543 0.07797 0.00000 -0.13705 -0.13766 3.73777 R8 2.02323 -0.00548 0.00000 0.00420 0.00420 2.02743 R9 2.03000 -0.00032 0.00000 0.00077 0.00077 2.03077 R10 2.60507 -0.00070 0.00000 0.02341 0.02251 2.62759 R11 2.03022 -0.00149 0.00000 0.00097 0.00097 2.03119 R12 2.02692 -0.00889 0.00000 0.00894 0.00894 2.03586 R13 2.97065 -0.09080 0.00000 -0.09776 -0.09772 2.87294 R14 2.03219 -0.00957 0.00000 0.00430 0.00430 2.03649 R15 2.02765 -0.00560 0.00000 0.00249 0.00249 2.03015 R16 2.02843 -0.00016 0.00000 -0.00040 -0.00040 2.02803 A1 1.81276 0.00358 0.00000 -0.01860 -0.02085 1.79191 A2 2.01346 -0.00077 0.00000 0.00477 0.00523 2.01869 A3 2.12018 0.00206 0.00000 0.01544 0.01380 2.13398 A4 1.31682 0.04045 0.00000 0.07762 0.07823 1.39505 A5 1.95743 -0.02352 0.00000 -0.05650 -0.05555 1.90188 A6 2.04809 -0.00863 0.00000 -0.01557 -0.01426 2.03384 A7 1.95307 0.03334 0.00000 0.03124 0.03020 1.98327 A8 2.06389 -0.00715 0.00000 -0.00685 -0.00686 2.05703 A9 2.18447 -0.02793 0.00000 -0.03229 -0.03151 2.15296 A10 1.59237 0.03113 0.00000 0.06313 0.06304 1.65541 A11 2.12410 0.00162 0.00000 -0.03168 -0.03581 2.08829 A12 2.04353 -0.00558 0.00000 -0.00048 -0.00037 2.04316 A13 1.41811 0.02655 0.00000 0.05625 0.05936 1.47747 A14 2.07369 -0.03786 0.00000 -0.04179 -0.04235 2.03134 A15 2.04054 -0.00441 0.00000 -0.00459 -0.00519 2.03534 A16 1.80964 0.00144 0.00000 0.02513 0.02240 1.83204 A17 2.08113 -0.02799 0.00000 -0.03941 -0.03874 2.04239 A18 1.20654 0.05265 0.00000 0.08610 0.08734 1.29388 A19 2.12184 0.00402 0.00000 -0.00831 -0.00764 2.11420 A20 1.99916 0.00226 0.00000 0.00147 -0.00125 1.99791 A21 2.03605 -0.01476 0.00000 -0.02290 -0.02229 2.01376 A22 1.87765 0.03823 0.00000 0.03187 0.03132 1.90897 A23 2.14359 -0.01636 0.00000 -0.02894 -0.02889 2.11470 A24 2.06214 -0.02098 0.00000 -0.01451 -0.01458 2.04756 A25 1.57427 0.03585 0.00000 0.05507 0.05468 1.62895 A26 1.39185 0.02393 0.00000 0.07759 0.08041 1.47226 A27 2.10447 -0.03684 0.00000 -0.11439 -0.11432 1.99015 A28 2.11481 0.00495 0.00000 -0.02248 -0.02735 2.08746 A29 2.04625 -0.00945 0.00000 0.01380 0.01567 2.06192 A30 2.05173 -0.00432 0.00000 -0.00307 -0.00066 2.05107 D1 1.38824 -0.03360 0.00000 -0.04132 -0.04134 1.34691 D2 -1.35235 -0.02309 0.00000 -0.01550 -0.01513 -1.36749 D3 2.78882 0.01312 0.00000 0.03822 0.03795 2.82676 D4 0.04822 0.02363 0.00000 0.06404 0.06415 0.11237 D5 -0.83420 -0.00554 0.00000 0.04398 0.04467 -0.78954 D6 2.70839 0.00496 0.00000 0.06981 0.07087 2.77926 D7 0.03909 0.00658 0.00000 -0.03161 -0.03305 0.00603 D8 2.16301 0.00151 0.00000 -0.07452 -0.07239 2.09062 D9 -2.09471 0.00687 0.00000 -0.04394 -0.04428 -2.13899 D10 -1.93425 0.00164 0.00000 -0.05212 -0.05395 -1.98821 D11 0.18967 -0.00343 0.00000 -0.09503 -0.09329 0.09637 D12 2.21513 0.00193 0.00000 -0.06445 -0.06518 2.14996 D13 2.35924 -0.00478 0.00000 -0.06667 -0.06704 2.29220 D14 -1.80002 -0.00984 0.00000 -0.10958 -0.10638 -1.90640 D15 0.22544 -0.00448 0.00000 -0.07900 -0.07827 0.14718 D16 -1.34470 0.03124 0.00000 0.04826 0.04876 -1.29594 D17 -2.74925 -0.01929 0.00000 -0.05992 -0.05811 -2.80736 D18 0.81145 0.00405 0.00000 0.03836 0.03886 0.85031 D19 1.36281 0.02710 0.00000 0.02886 0.02886 1.39168 D20 -0.04173 -0.02343 0.00000 -0.07931 -0.07801 -0.11974 D21 -2.76422 -0.00010 0.00000 0.01897 0.01896 -2.74526 D22 -0.04664 0.01147 0.00000 -0.03119 -0.03171 -0.07835 D23 2.37809 -0.00910 0.00000 -0.05540 -0.05682 2.32128 D24 -1.99075 0.00358 0.00000 -0.03454 -0.03718 -2.02793 D25 2.08098 0.00602 0.00000 -0.07787 -0.07562 2.00536 D26 -1.77748 -0.01454 0.00000 -0.10208 -0.10073 -1.87821 D27 0.13687 -0.00187 0.00000 -0.08122 -0.08109 0.05577 D28 -2.17798 0.01156 0.00000 -0.05697 -0.05570 -2.23368 D29 0.24675 -0.00901 0.00000 -0.08118 -0.08080 0.16594 D30 2.16109 0.00367 0.00000 -0.06032 -0.06117 2.09992 D31 1.44324 -0.03994 0.00000 -0.03566 -0.03714 1.40610 D32 -1.04374 -0.03604 0.00000 -0.01696 -0.01751 -1.06125 D33 -0.96021 -0.00198 0.00000 0.00503 0.00474 -0.95548 D34 2.83600 0.00193 0.00000 0.02373 0.02436 2.86036 D35 2.71783 0.01910 0.00000 0.06981 0.06868 2.78651 D36 0.23086 0.02301 0.00000 0.08851 0.08830 0.31916 D37 -1.37801 0.03011 0.00000 0.07648 0.07680 -1.30121 D38 -2.74140 -0.01954 0.00000 -0.05149 -0.05026 -2.79166 D39 0.80411 0.00573 0.00000 -0.01899 -0.01822 0.78589 D40 1.14444 0.02696 0.00000 0.05135 0.05086 1.19530 D41 -0.21895 -0.02269 0.00000 -0.07661 -0.07620 -0.29515 D42 -2.95662 0.00258 0.00000 -0.04412 -0.04417 -3.00079 Item Value Threshold Converged? Maximum Force 0.090803 0.000450 NO RMS Force 0.024495 0.000300 NO Maximum Displacement 0.263048 0.001800 NO RMS Displacement 0.065450 0.001200 NO Predicted change in Energy=-4.900599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701737 -0.538464 -0.479204 2 6 0 -1.161063 0.352508 -1.438839 3 6 0 -0.207787 0.579970 -2.537320 4 6 0 1.016036 1.705673 -1.466195 5 6 0 0.384596 1.852762 -0.236144 6 6 0 0.629821 0.612513 0.608210 7 1 0 -1.210412 -0.506365 0.467302 8 1 0 -1.903118 1.069923 -1.143108 9 1 0 -0.583152 2.320510 -0.158473 10 1 0 -0.021686 0.395668 1.434438 11 1 0 1.625237 0.212981 0.643560 12 1 0 -0.229323 -1.467401 -0.738656 13 1 0 -0.307623 1.451676 -3.154740 14 1 0 0.223641 -0.289657 -2.998255 15 1 0 2.065571 1.482383 -1.528957 16 1 0 0.632642 2.345017 -2.243943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387700 0.000000 3 C 2.393893 1.472120 0.000000 4 C 2.993501 2.563506 1.977943 0.000000 5 C 2.637643 2.467042 2.695612 1.390459 0.000000 6 C 2.068880 2.732266 3.255304 2.376409 1.520292 7 H 1.075014 2.091284 3.348602 3.686271 2.933320 8 H 2.114473 1.073679 2.249006 3.004999 2.582451 9 H 2.879351 2.417923 2.971413 2.155357 1.077663 10 H 2.235419 3.091240 3.980385 3.347634 2.253671 11 H 2.690739 3.481282 3.689533 2.655245 2.236504 12 H 1.073970 2.161125 2.725323 3.485489 3.413633 13 H 3.357749 2.209264 1.072868 2.160503 3.026258 14 H 2.695153 2.182100 1.074636 2.637506 3.499303 15 H 3.583824 3.419928 2.645619 1.074859 2.152724 16 H 3.634465 2.799226 1.976811 1.077331 2.082090 6 7 8 9 10 6 C 0.000000 7 H 2.158286 0.000000 8 H 3.113216 2.357529 0.000000 9 H 2.230776 2.962477 2.067796 0.000000 10 H 1.074307 1.778226 3.261618 2.560786 0.000000 11 H 1.073187 2.930774 4.046705 3.156250 1.836088 12 H 2.622636 1.827692 3.066461 3.848386 2.869926 13 H 3.967719 4.215227 2.595766 3.131838 4.717783 14 H 3.739717 3.756801 3.132592 3.940590 4.492063 15 H 2.717634 4.321137 4.008677 3.097809 3.784085 16 H 3.337118 4.344891 3.044303 2.414113 4.214095 11 12 13 14 15 11 H 0.000000 12 H 2.858951 0.000000 13 H 4.438175 3.790066 0.000000 14 H 3.934455 2.588058 1.827285 0.000000 15 H 2.554428 3.819992 2.876832 2.948163 0.000000 16 H 3.724043 4.188484 1.584837 2.770880 1.818963 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 0.368485 -1.470462 -0.229663 2 6 0 -0.713129 -1.002763 0.503194 3 6 0 -1.605458 -0.116493 -0.261927 4 6 0 -0.372564 1.429865 -0.230225 5 6 0 0.692851 1.023475 0.565461 6 6 0 1.637822 0.163016 -0.257903 7 1 0 1.188223 -1.859438 0.346862 8 1 0 -0.615537 -0.962652 1.571677 9 1 0 0.545379 0.748318 1.596915 10 1 0 2.324905 -0.496154 0.239637 11 1 0 1.897563 0.497576 -1.243973 12 1 0 0.263331 -1.848203 -1.229497 13 1 0 -2.278286 0.537162 0.258731 14 1 0 -1.919229 -0.457349 -1.231570 15 1 0 -0.207606 1.942025 -1.160710 16 1 0 -1.246783 1.738896 0.318302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606932 4.0947967 2.6327718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3891721984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.484613101 A.U. after 16 cycles Convg = 0.2052D-08 -V/T = 2.0018 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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 3.13D+01 3.28D+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= 2.97D+00 3.94D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D-01 2.60D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-02 4.46D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D-03 2.88D-02. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.15D-04 2.15D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-06 4.46D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 7.77D-08 6.50D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.60D-09 8.99D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-11 1.04D-06. 3 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.78D-13 1.29D-07. Inverted reduced A of dimension 33 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.25D-02 1.07D-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= 2.79D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.06D-05 1.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.20D-07 7.26D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.29D-09 6.06D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.93D-12 3.26D-07. 26 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.90D-14 2.38D-08. Inverted reduced A of dimension 296 with in-core refinement. Isotropic polarizability for W= 0.000000 62.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.038649231 0.006309674 0.004646299 2 6 0.033505229 -0.051056203 -0.054210464 3 6 -0.054856889 -0.002857986 0.041522386 4 6 -0.012521965 0.053098759 -0.017962676 5 6 0.057707856 -0.083729108 0.063634579 6 6 -0.028803064 0.087611244 -0.032179208 7 1 -0.016842133 -0.022193510 -0.011738285 8 1 0.006990281 0.004711978 -0.005910407 9 1 0.009159247 -0.000489574 0.001516426 10 1 0.017446794 0.014749926 0.012659355 11 1 -0.002805360 -0.007541820 -0.007992066 12 1 0.011686300 0.006238754 0.000867534 13 1 -0.023183528 -0.021116312 -0.017976627 14 1 0.012092363 0.002426852 0.007210653 15 1 -0.004710804 -0.015430337 -0.002137675 16 1 0.033784905 0.029267664 0.018050173 ------------------------------------------------------------------- Cartesian Forces: Max 0.087611244 RMS 0.031087095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082988020 RMS 0.020227290 Search for a saddle point. Step number 3 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 0 0 Eigenvalues --- -0.10547 0.00131 0.00804 0.00841 0.01728 Eigenvalues --- 0.02413 0.02549 0.02724 0.03394 0.03784 Eigenvalues --- 0.04017 0.04090 0.05545 0.05641 0.06293 Eigenvalues --- 0.06343 0.06853 0.07138 0.07562 0.07976 Eigenvalues --- 0.09275 0.10093 0.11136 0.11618 0.15735 Eigenvalues --- 0.18637 0.20430 0.23229 0.29141 0.33355 Eigenvalues --- 0.37755 0.38412 0.38573 0.39424 0.39676 Eigenvalues --- 0.39711 0.39879 0.40053 0.40255 0.40529 Eigenvalues --- 0.41876 0.525991000.000001000.000001000.00000 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 R13 R5 D35 1 0.47763 -0.46477 -0.28751 0.24107 0.20334 R10 R1 D3 D41 D4 1 0.18755 -0.18513 -0.16181 0.14855 -0.13505 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07283 -0.18513 0.01689 -0.10547 2 R2 -0.56633 0.47763 -0.00220 0.00131 3 R3 0.00269 -0.00162 0.00025 0.00804 4 R4 0.00396 -0.00266 -0.00315 0.00841 5 R5 -0.07747 0.24107 -0.00675 0.01728 6 R6 0.00809 0.00068 0.00787 0.02413 7 R7 0.51790 -0.46477 -0.00120 0.02549 8 R8 -0.00535 0.00394 0.01954 0.02724 9 R9 -0.00539 0.00172 -0.03552 0.03394 10 R10 -0.11144 0.18755 -0.01580 0.03784 11 R11 -0.00598 0.00258 -0.01634 0.04017 12 R12 -0.00452 0.00821 0.00355 0.04090 13 R13 0.08103 -0.28751 -0.01179 0.05545 14 R14 -0.00865 -0.00037 -0.00940 0.05641 15 R15 0.00334 -0.00322 -0.00439 0.06293 16 R16 0.00323 -0.00123 -0.01092 0.06343 17 A1 0.09598 -0.06866 -0.01514 0.06853 18 A2 -0.01285 0.03182 -0.01757 0.07138 19 A3 -0.08284 0.06109 0.01483 0.07562 20 A4 -0.01791 -0.04944 0.00725 0.07976 21 A5 0.12624 -0.09332 -0.02237 0.09275 22 A6 -0.00190 0.00609 -0.02281 0.10093 23 A7 0.01626 -0.03292 0.00667 0.11136 24 A8 -0.02098 0.04060 -0.00117 0.11618 25 A9 0.00943 -0.01734 -0.02226 0.15735 26 A10 -0.11431 0.09380 -0.01468 0.18637 27 A11 0.01689 -0.05214 -0.11365 0.20430 28 A12 0.07580 -0.04121 0.06921 0.23229 29 A13 0.00625 0.05030 0.05707 0.29141 30 A14 -0.10678 0.05532 -0.07559 0.33355 31 A15 0.01624 -0.01212 -0.00999 0.37755 32 A16 -0.06637 0.04693 -0.01772 0.38412 33 A17 -0.11849 0.07818 0.00903 0.38573 34 A18 -0.01158 0.09234 0.00157 0.39424 35 A19 0.08049 -0.06365 -0.00752 0.39676 36 A20 0.03642 -0.04443 0.00047 0.39711 37 A21 0.00545 -0.01911 0.00263 0.39879 38 A22 -0.01195 0.04871 -0.00578 0.40053 39 A23 0.00346 -0.04936 0.00046 0.40255 40 A24 -0.00770 0.03682 -0.03972 0.40529 41 A25 0.10205 -0.08766 0.03124 0.41876 42 A26 -0.03019 -0.05438 -0.02536 0.52599 43 A27 0.13346 -0.04004 0.000001000.00000 44 A28 -0.01222 0.03993 0.000001000.00000 45 A29 -0.06965 0.03264 0.000001000.00000 46 A30 -0.00669 0.00854 0.000001000.00000 47 D1 0.07290 -0.08030 0.000001000.00000 48 D2 0.05957 -0.05353 0.000001000.00000 49 D3 0.09476 -0.16181 0.000001000.00000 50 D4 0.08143 -0.13505 0.000001000.00000 51 D5 -0.12874 0.06681 0.000001000.00000 52 D6 -0.14207 0.09358 0.000001000.00000 53 D7 0.01152 -0.01927 0.000001000.00000 54 D8 -0.00932 0.02733 0.000001000.00000 55 D9 -0.01404 0.00730 0.000001000.00000 56 D10 0.03670 -0.05020 0.000001000.00000 57 D11 0.01586 -0.00360 0.000001000.00000 58 D12 0.01115 -0.02363 0.000001000.00000 59 D13 0.04870 -0.04544 0.000001000.00000 60 D14 0.02786 0.00115 0.000001000.00000 61 D15 0.02315 -0.01887 0.000001000.00000 62 D16 0.03593 -0.01209 0.000001000.00000 63 D17 0.09248 -0.12038 0.000001000.00000 64 D18 -0.13569 0.09894 0.000001000.00000 65 D19 0.04178 -0.02474 0.000001000.00000 66 D20 0.09833 -0.13302 0.000001000.00000 67 D21 -0.12984 0.08630 0.000001000.00000 68 D22 0.01475 0.02505 0.000001000.00000 69 D23 -0.04901 0.05489 0.000001000.00000 70 D24 -0.03486 0.06513 0.000001000.00000 71 D25 0.03883 -0.03072 0.000001000.00000 72 D26 -0.02493 -0.00088 0.000001000.00000 73 D27 -0.01079 0.00935 0.000001000.00000 74 D28 0.04440 -0.01051 0.000001000.00000 75 D29 -0.01936 0.01934 0.000001000.00000 76 D30 -0.00521 0.02957 0.000001000.00000 77 D31 -0.10248 0.08933 0.000001000.00000 78 D32 -0.07665 0.02097 0.000001000.00000 79 D33 0.07421 -0.02035 0.000001000.00000 80 D34 0.10004 -0.08871 0.000001000.00000 81 D35 -0.13600 0.20334 0.000001000.00000 82 D36 -0.11017 0.13498 0.000001000.00000 83 D37 -0.03960 0.00936 0.000001000.00000 84 D38 -0.06242 0.12096 0.000001000.00000 85 D39 0.15995 -0.08312 0.000001000.00000 86 D40 -0.05935 0.03696 0.000001000.00000 87 D41 -0.08217 0.14855 0.000001000.00000 88 D42 0.14020 -0.05553 0.000001000.00000 RFO step: Lambda0=2.639102014D-03 Lambda=-1.12547811D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.05808027 RMS(Int)= 0.00259799 Iteration 2 RMS(Cart)= 0.00239782 RMS(Int)= 0.00088163 Iteration 3 RMS(Cart)= 0.00000447 RMS(Int)= 0.00088162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 -0.01147 0.00000 0.00974 0.00912 2.63149 R2 3.90962 0.04643 0.00000 -0.01173 -0.01214 3.89748 R3 2.03148 -0.00303 0.00000 0.00123 0.00123 2.03271 R4 2.02951 -0.00047 0.00000 0.00059 0.00059 2.03010 R5 2.78190 -0.05072 0.00000 -0.10378 -0.10374 2.67817 R6 2.02896 -0.00331 0.00000 0.00145 0.00145 2.03041 R7 3.73777 0.05990 0.00000 0.10718 0.10758 3.84535 R8 2.02743 -0.00465 0.00000 -0.00009 -0.00009 2.02734 R9 2.03077 -0.00020 0.00000 0.00030 0.00030 2.03106 R10 2.62759 0.00587 0.00000 -0.01377 -0.01371 2.61388 R11 2.03119 -0.00127 0.00000 -0.00073 -0.00073 2.03046 R12 2.03586 -0.00769 0.00000 0.00069 0.00069 2.03655 R13 2.87294 -0.08299 0.00000 -0.11835 -0.11785 2.75509 R14 2.03649 -0.00833 0.00000 -0.00207 -0.00207 2.03442 R15 2.03015 -0.00382 0.00000 -0.00064 -0.00064 2.02950 R16 2.02803 -0.00006 0.00000 0.00138 0.00138 2.02941 A1 1.79191 0.00196 0.00000 0.00530 0.00327 1.79518 A2 2.01869 0.00046 0.00000 0.00103 0.00003 2.01872 A3 2.13398 0.00122 0.00000 -0.00214 -0.00219 2.13179 A4 1.39505 0.03159 0.00000 0.07915 0.08014 1.47520 A5 1.90188 -0.02084 0.00000 -0.04023 -0.03996 1.86192 A6 2.03384 -0.00569 0.00000 -0.01472 -0.01410 2.01974 A7 1.98327 0.02626 0.00000 0.05840 0.05788 2.04115 A8 2.05703 -0.00549 0.00000 -0.01392 -0.01348 2.04355 A9 2.15296 -0.02247 0.00000 -0.04304 -0.04300 2.10995 A10 1.65541 0.02480 0.00000 0.03043 0.02922 1.68463 A11 2.08829 -0.00268 0.00000 -0.00154 -0.00295 2.08534 A12 2.04316 -0.00256 0.00000 0.01616 0.01696 2.06012 A13 1.47747 0.02617 0.00000 0.03914 0.03970 1.51717 A14 2.03134 -0.03240 0.00000 -0.08783 -0.08735 1.94398 A15 2.03534 -0.00414 0.00000 -0.00588 -0.00542 2.02993 A16 1.83204 -0.00102 0.00000 -0.01273 -0.01520 1.81685 A17 2.04239 -0.02349 0.00000 -0.07490 -0.07420 1.96819 A18 1.29388 0.04801 0.00000 0.07895 0.07960 1.37348 A19 2.11420 0.00338 0.00000 0.01940 0.01690 2.13110 A20 1.99791 -0.00026 0.00000 0.01547 0.01542 2.01333 A21 2.01376 -0.01192 0.00000 -0.01716 -0.01519 1.99857 A22 1.90897 0.03227 0.00000 0.06940 0.06907 1.97804 A23 2.11470 -0.01445 0.00000 -0.02905 -0.02955 2.08515 A24 2.04756 -0.01599 0.00000 -0.02439 -0.02377 2.02380 A25 1.62895 0.02780 0.00000 0.05219 0.05216 1.68111 A26 1.47226 0.01862 0.00000 0.05110 0.05206 1.52432 A27 1.99015 -0.03020 0.00000 -0.06451 -0.06513 1.92502 A28 2.08746 0.00200 0.00000 -0.00379 -0.00632 2.08114 A29 2.06192 -0.00625 0.00000 -0.00236 -0.00152 2.06040 A30 2.05107 -0.00227 0.00000 -0.01055 -0.00986 2.04120 D1 1.34691 -0.02914 0.00000 -0.04634 -0.04731 1.29959 D2 -1.36749 -0.01979 0.00000 -0.03897 -0.03966 -1.40715 D3 2.82676 0.00737 0.00000 0.04528 0.04466 2.87143 D4 0.11237 0.01671 0.00000 0.05265 0.05232 0.16469 D5 -0.78954 -0.00341 0.00000 0.00499 0.00498 -0.78456 D6 2.77926 0.00594 0.00000 0.01236 0.01263 2.79189 D7 0.00603 0.00358 0.00000 0.01379 0.01318 0.01921 D8 2.09062 0.00356 0.00000 0.00634 0.00787 2.09848 D9 -2.13899 0.00578 0.00000 0.00991 0.01050 -2.12849 D10 -1.98821 -0.00197 0.00000 0.00004 -0.00166 -1.98987 D11 0.09637 -0.00199 0.00000 -0.00741 -0.00697 0.08940 D12 2.14996 0.00024 0.00000 -0.00384 -0.00434 2.14561 D13 2.29220 -0.00609 0.00000 -0.00936 -0.01021 2.28199 D14 -1.90640 -0.00611 0.00000 -0.01681 -0.01552 -1.92193 D15 0.14718 -0.00388 0.00000 -0.01324 -0.01289 0.13428 D16 -1.29594 0.02679 0.00000 0.03998 0.04040 -1.25553 D17 -2.80736 -0.01723 0.00000 -0.02222 -0.02163 -2.82899 D18 0.85031 0.00316 0.00000 -0.03851 -0.03823 0.81208 D19 1.39168 0.02257 0.00000 0.04232 0.04204 1.43372 D20 -0.11974 -0.02145 0.00000 -0.01988 -0.02000 -0.13974 D21 -2.74526 -0.00106 0.00000 -0.03618 -0.03659 -2.78185 D22 -0.07835 0.01002 0.00000 0.02842 0.02766 -0.05068 D23 2.32128 -0.00844 0.00000 -0.02766 -0.02623 2.29504 D24 -2.02793 0.00171 0.00000 -0.00422 -0.00513 -2.03306 D25 2.00536 0.00702 0.00000 0.02680 0.02676 2.03212 D26 -1.87821 -0.01144 0.00000 -0.02928 -0.02714 -1.90535 D27 0.05577 -0.00129 0.00000 -0.00583 -0.00603 0.04974 D28 -2.23368 0.01087 0.00000 0.02704 0.02645 -2.20723 D29 0.16594 -0.00760 0.00000 -0.02904 -0.02745 0.13849 D30 2.09992 0.00256 0.00000 -0.00559 -0.00635 2.09358 D31 1.40610 -0.03406 0.00000 -0.06901 -0.06903 1.33707 D32 -1.06125 -0.03225 0.00000 -0.08544 -0.08532 -1.14657 D33 -0.95548 -0.00026 0.00000 0.04089 0.04197 -0.91351 D34 2.86036 0.00155 0.00000 0.02446 0.02568 2.88604 D35 2.78651 0.01897 0.00000 0.01655 0.01650 2.80301 D36 0.31916 0.02077 0.00000 0.00013 0.00021 0.31937 D37 -1.30121 0.02387 0.00000 0.02813 0.02926 -1.27195 D38 -2.79166 -0.01328 0.00000 -0.06010 -0.05953 -2.85119 D39 0.78589 0.00354 0.00000 -0.01589 -0.01527 0.77062 D40 1.19530 0.02180 0.00000 0.03985 0.04069 1.23598 D41 -0.29515 -0.01535 0.00000 -0.04837 -0.04810 -0.34325 D42 -3.00079 0.00147 0.00000 -0.00416 -0.00385 -3.00463 Item Value Threshold Converged? Maximum Force 0.082988 0.000450 NO RMS Force 0.020227 0.000300 NO Maximum Displacement 0.184683 0.001800 NO RMS Displacement 0.057669 0.001200 NO Predicted change in Energy=-5.122303D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708919 -0.548759 -0.466304 2 6 0 -1.146896 0.307746 -1.473133 3 6 0 -0.241707 0.570861 -2.531401 4 6 0 1.031544 1.742542 -1.460565 5 6 0 0.440784 1.829329 -0.212874 6 6 0 0.613935 0.626733 0.592942 7 1 0 -1.286941 -0.535489 0.440763 8 1 0 -1.914172 1.014221 -1.215025 9 1 0 -0.504051 2.334634 -0.108215 10 1 0 -0.014968 0.474542 1.450102 11 1 0 1.584938 0.168475 0.614137 12 1 0 -0.199319 -1.469790 -0.681006 13 1 0 -0.401865 1.422633 -3.163682 14 1 0 0.272130 -0.262141 -2.975538 15 1 0 2.060888 1.461413 -1.586675 16 1 0 0.666262 2.442747 -2.193849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392526 0.000000 3 C 2.395091 1.417225 0.000000 4 C 3.044310 2.608524 2.034869 0.000000 5 C 2.653554 2.534600 2.724904 1.383207 0.000000 6 C 2.062457 2.733302 3.239870 2.374092 1.457928 7 H 1.075665 2.096105 3.339204 3.765613 3.000773 8 H 2.110954 1.074449 2.174064 3.044336 2.685988 9 H 2.912758 2.526762 3.008580 2.130135 1.076570 10 H 2.280642 3.139170 3.989117 3.342902 2.192863 11 H 2.635063 3.440786 3.659638 2.662389 2.179787 12 H 1.074285 2.164486 2.754998 3.527295 3.393091 13 H 3.355074 2.157778 1.072822 2.248913 3.095599 14 H 2.709403 2.143741 1.074793 2.624997 3.469150 15 H 3.601091 3.410824 2.643395 1.074471 2.155789 16 H 3.718151 2.892266 2.107678 1.077694 2.085998 6 7 8 9 10 6 C 0.000000 7 H 2.233214 0.000000 8 H 3.132126 2.353010 0.000000 9 H 2.158342 3.025211 2.226423 0.000000 10 H 1.073967 1.912287 3.316796 2.475379 0.000000 11 H 1.073917 2.961977 4.037932 3.094821 1.830905 12 H 2.584519 1.820497 3.065324 3.859352 2.890681 13 H 3.972094 4.196383 2.500228 3.190309 4.726053 14 H 3.693369 3.765174 3.083573 3.945535 4.495711 15 H 2.746105 4.393868 4.017364 3.086628 3.808557 16 H 3.326687 4.430132 3.107640 2.393991 4.197176 11 12 13 14 15 11 H 0.000000 12 H 2.746795 0.000000 13 H 4.448844 3.817174 0.000000 14 H 3.846383 2.635442 1.824317 0.000000 15 H 2.596495 3.810606 2.924656 2.845916 0.000000 16 H 3.728413 4.283208 1.766947 2.843026 1.810155 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 0.180934 -1.520870 -0.218816 2 6 0 -0.870547 -0.915431 0.464530 3 6 0 -1.611687 0.067403 -0.237807 4 6 0 -0.169868 1.503160 -0.216545 5 6 0 0.858209 0.937398 0.515733 6 6 0 1.626073 -0.049453 -0.233977 7 1 0 0.883498 -2.060681 0.391154 8 1 0 -0.812795 -0.900707 1.537324 9 1 0 0.709293 0.724002 1.560381 10 1 0 2.258992 -0.735529 0.297170 11 1 0 1.905000 0.188328 -1.243412 12 1 0 0.081285 -1.865644 -1.231381 13 1 0 -2.225208 0.756914 0.309105 14 1 0 -1.925787 -0.157683 -1.240731 15 1 0 -0.007347 1.943624 -1.183015 16 1 0 -0.945605 1.974137 0.364693 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5659643 4.0721568 2.5840547 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3767399744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.535879319 A.U. after 16 cycles Convg = 0.7959D-08 -V/T = 2.0015 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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.96D+01 2.84D+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= 2.69D+00 3.63D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.14D-01 1.51D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.90D-03 3.59D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.57D-04 1.02D-02. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 2.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 8.43D-07 1.69D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.42D-08 3.92D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.24D-09 7.44D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D-11 1.28D-06. 3 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.13D-13 1.44D-07. Inverted reduced A of dimension 33 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.05D-02 1.01D-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= 2.43D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.09D-05 1.09D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.70D-07 6.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.04D-09 6.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.73D-12 3.15D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.40D-14 2.22D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 62.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.026712118 0.006706530 0.008171874 2 6 0.020149397 -0.033839928 -0.030165486 3 6 -0.036251467 -0.003392903 0.020430010 4 6 -0.008401012 0.047682563 -0.011563570 5 6 0.033638828 -0.059816825 0.034910540 6 6 -0.018707710 0.053834720 -0.019105052 7 1 -0.011323767 -0.017672708 -0.008958607 8 1 0.004875370 0.004050525 -0.002786460 9 1 0.006209682 0.002516065 0.000451978 10 1 0.014021074 0.010216006 0.009630627 11 1 -0.003321498 -0.007859241 -0.005690885 12 1 0.009580450 0.005463679 0.000231452 13 1 -0.014704908 -0.014949299 -0.012429004 14 1 0.012122800 0.003974944 0.006399300 15 1 -0.004782514 -0.014685534 -0.001254867 16 1 0.023607395 0.017771405 0.011728150 ------------------------------------------------------------------- Cartesian Forces: Max 0.059816825 RMS 0.020581157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046663889 RMS 0.013178967 Search for a saddle point. Step number 4 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 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.05399 0.00268 0.00855 0.01253 0.01746 Eigenvalues --- 0.02114 0.02443 0.03365 0.03460 0.04006 Eigenvalues --- 0.04324 0.04514 0.05924 0.06014 0.06356 Eigenvalues --- 0.06416 0.06725 0.06988 0.07519 0.07640 Eigenvalues --- 0.09131 0.10432 0.11578 0.11966 0.13239 Eigenvalues --- 0.18497 0.19939 0.25162 0.28849 0.37663 Eigenvalues --- 0.38287 0.38589 0.38845 0.39448 0.39621 Eigenvalues --- 0.39690 0.39799 0.39906 0.40063 0.40196 Eigenvalues --- 0.43330 0.540521000.000001000.000001000.00000 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 D18 D42 1 0.56066 -0.52926 -0.15383 0.14586 -0.14444 D6 D21 A17 D5 D35 1 0.14180 0.13315 0.12619 0.12345 0.12323 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07094 -0.07094 -0.00641 -0.05399 2 R2 -0.56066 0.56066 -0.00113 0.00268 3 R3 0.00326 -0.00326 0.00010 0.00855 4 R4 0.00455 -0.00455 -0.00268 0.01253 5 R5 -0.08051 0.08051 -0.00353 0.01746 6 R6 0.00828 -0.00828 -0.00265 0.02114 7 R7 0.52926 -0.52926 0.00402 0.02443 8 R8 -0.00471 0.00471 0.00054 0.03365 9 R9 -0.00474 0.00474 0.01845 0.03460 10 R10 -0.10623 0.10623 -0.00822 0.04006 11 R11 -0.00537 0.00537 0.00028 0.04324 12 R12 -0.00398 0.00398 -0.00013 0.04514 13 R13 0.07857 -0.07857 -0.00373 0.05924 14 R14 -0.00852 0.00852 -0.00354 0.06014 15 R15 0.00388 -0.00388 -0.00356 0.06356 16 R16 0.00388 -0.00388 -0.00066 0.06416 17 A1 0.09519 -0.09519 -0.00646 0.06725 18 A2 -0.01827 0.01827 -0.00790 0.06988 19 A3 -0.07844 0.07844 0.00124 0.07519 20 A4 -0.00674 0.00674 0.00261 0.07640 21 A5 0.11931 -0.11931 0.00808 0.09131 22 A6 -0.00950 0.00950 -0.00600 0.10432 23 A7 0.01983 -0.01983 0.00164 0.11578 24 A8 -0.01880 0.01880 -0.00106 0.11966 25 A9 0.00621 -0.00621 0.00251 0.13239 26 A10 -0.11580 0.11580 0.00822 0.18497 27 A11 0.01834 -0.01834 0.04890 0.19939 28 A12 0.07189 -0.07189 0.00148 0.25162 29 A13 0.01314 -0.01314 -0.01328 0.28849 30 A14 -0.11020 0.11020 0.01306 0.37663 31 A15 0.01401 -0.01401 0.00228 0.38287 32 A16 -0.07164 0.07164 -0.00564 0.38589 33 A17 -0.12619 0.12619 0.00660 0.38845 34 A18 0.00163 -0.00163 -0.00212 0.39448 35 A19 0.07201 -0.07201 -0.00189 0.39621 36 A20 0.03900 -0.03900 -0.00058 0.39690 37 A21 0.00511 -0.00511 0.00132 0.39799 38 A22 -0.00529 0.00529 -0.00296 0.39906 39 A23 0.00155 -0.00155 0.00067 0.40063 40 A24 -0.00338 0.00338 -0.00822 0.40196 41 A25 0.10743 -0.10743 0.00781 0.43330 42 A26 -0.02002 0.02002 -0.00766 0.54052 43 A27 0.12176 -0.12176 0.000001000.00000 44 A28 -0.01658 0.01658 0.000001000.00000 45 A29 -0.06971 0.06971 0.000001000.00000 46 A30 -0.01253 0.01253 0.000001000.00000 47 D1 0.06806 -0.06806 0.000001000.00000 48 D2 0.04972 -0.04972 0.000001000.00000 49 D3 0.10201 -0.10201 0.000001000.00000 50 D4 0.08367 -0.08367 0.000001000.00000 51 D5 -0.12345 0.12345 0.000001000.00000 52 D6 -0.14180 0.14180 0.000001000.00000 53 D7 0.01153 -0.01153 0.000001000.00000 54 D8 -0.00626 0.00626 0.000001000.00000 55 D9 -0.01027 0.01027 0.000001000.00000 56 D10 0.03156 -0.03156 0.000001000.00000 57 D11 0.01377 -0.01377 0.000001000.00000 58 D12 0.00976 -0.00976 0.000001000.00000 59 D13 0.03920 -0.03920 0.000001000.00000 60 D14 0.02141 -0.02141 0.000001000.00000 61 D15 0.01740 -0.01740 0.000001000.00000 62 D16 0.03447 -0.03447 0.000001000.00000 63 D17 0.08267 -0.08267 0.000001000.00000 64 D18 -0.14586 0.14586 0.000001000.00000 65 D19 0.04718 -0.04718 0.000001000.00000 66 D20 0.09539 -0.09539 0.000001000.00000 67 D21 -0.13315 0.13315 0.000001000.00000 68 D22 0.01551 -0.01551 0.000001000.00000 69 D23 -0.04494 0.04494 0.000001000.00000 70 D24 -0.03300 0.03300 0.000001000.00000 71 D25 0.03499 -0.03499 0.000001000.00000 72 D26 -0.02547 0.02547 0.000001000.00000 73 D27 -0.01352 0.01352 0.000001000.00000 74 D28 0.04014 -0.04014 0.000001000.00000 75 D29 -0.02031 0.02031 0.000001000.00000 76 D30 -0.00836 0.00836 0.000001000.00000 77 D31 -0.10073 0.10073 0.000001000.00000 78 D32 -0.08890 0.08890 0.000001000.00000 79 D33 0.09393 -0.09393 0.000001000.00000 80 D34 0.10576 -0.10576 0.000001000.00000 81 D35 -0.12323 0.12323 0.000001000.00000 82 D36 -0.11141 0.11141 0.000001000.00000 83 D37 -0.03506 0.03506 0.000001000.00000 84 D38 -0.07032 0.07032 0.000001000.00000 85 D39 0.15383 -0.15383 0.000001000.00000 86 D40 -0.04444 0.04444 0.000001000.00000 87 D41 -0.07971 0.07971 0.000001000.00000 88 D42 0.14444 -0.14444 0.000001000.00000 RFO step: Lambda0=7.496336792D-04 Lambda=-2.33082428D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.06533071 RMS(Int)= 0.00329687 Iteration 2 RMS(Cart)= 0.00308176 RMS(Int)= 0.00120013 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00120012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63149 -0.00610 0.00000 -0.02086 -0.02128 2.61021 R2 3.89748 0.02656 0.00000 0.06108 0.06122 3.95870 R3 2.03271 -0.00169 0.00000 0.00076 0.00076 2.03348 R4 2.03010 -0.00019 0.00000 0.00026 0.00026 2.03037 R5 2.67817 -0.02550 0.00000 -0.01171 -0.01125 2.66692 R6 2.03041 -0.00149 0.00000 0.00163 0.00163 2.03205 R7 3.84535 0.03861 0.00000 -0.06985 -0.07001 3.77533 R8 2.02734 -0.00235 0.00000 0.00303 0.00303 2.03037 R9 2.03106 0.00007 0.00000 0.00090 0.00090 2.03197 R10 2.61388 0.00398 0.00000 0.01952 0.01898 2.63286 R11 2.03046 -0.00059 0.00000 0.00072 0.00072 2.03117 R12 2.03655 -0.00444 0.00000 0.00278 0.00278 2.03932 R13 2.75509 -0.04666 0.00000 -0.08749 -0.08698 2.66810 R14 2.03442 -0.00422 0.00000 0.00242 0.00242 2.03685 R15 2.02950 -0.00197 0.00000 0.00054 0.00054 2.03005 R16 2.02941 0.00024 0.00000 0.00104 0.00104 2.03045 A1 1.79518 0.00077 0.00000 -0.00242 -0.00455 1.79063 A2 2.01872 0.00000 0.00000 0.01706 0.01663 2.03536 A3 2.13179 0.00072 0.00000 0.00411 0.00180 2.13358 A4 1.47520 0.02370 0.00000 0.08180 0.08177 1.55697 A5 1.86192 -0.01578 0.00000 -0.08890 -0.08834 1.77358 A6 2.01974 -0.00367 0.00000 -0.00931 -0.00710 2.01264 A7 2.04115 0.01749 0.00000 0.02403 0.02382 2.06496 A8 2.04355 -0.00354 0.00000 0.00266 0.00245 2.04601 A9 2.10995 -0.01478 0.00000 -0.02826 -0.02787 2.08208 A10 1.68463 0.01486 0.00000 0.06153 0.06171 1.74634 A11 2.08534 -0.00254 0.00000 -0.00681 -0.01048 2.07486 A12 2.06012 0.00050 0.00000 0.00271 0.00425 2.06437 A13 1.51717 0.01840 0.00000 0.06061 0.06122 1.57839 A14 1.94398 -0.02398 0.00000 -0.09715 -0.09757 1.84642 A15 2.02993 -0.00253 0.00000 -0.00824 -0.00679 2.02314 A16 1.81685 -0.00223 0.00000 0.00981 0.00693 1.82378 A17 1.96819 -0.01876 0.00000 -0.09240 -0.09252 1.87567 A18 1.37348 0.03371 0.00000 0.10847 0.10879 1.48227 A19 2.13110 0.00198 0.00000 -0.00684 -0.00935 2.12175 A20 2.01333 0.00061 0.00000 0.01329 0.01160 2.02493 A21 1.99857 -0.00647 0.00000 -0.00571 -0.00198 1.99659 A22 1.97804 0.02228 0.00000 0.05119 0.05046 2.02851 A23 2.08515 -0.01041 0.00000 -0.02646 -0.02746 2.05769 A24 2.02380 -0.00919 0.00000 0.00667 0.00681 2.03060 A25 1.68111 0.01778 0.00000 0.02956 0.02948 1.71059 A26 1.52432 0.01431 0.00000 0.05845 0.05863 1.58295 A27 1.92502 -0.02180 0.00000 -0.09941 -0.09966 1.82536 A28 2.08114 0.00001 0.00000 0.00546 0.00340 2.08454 A29 2.06040 -0.00266 0.00000 0.01283 0.01314 2.07354 A30 2.04120 -0.00197 0.00000 -0.01216 -0.01080 2.03040 D1 1.29959 -0.02099 0.00000 -0.07983 -0.07951 1.22008 D2 -1.40715 -0.01526 0.00000 -0.06891 -0.06855 -1.47569 D3 2.87143 0.00623 0.00000 0.01557 0.01573 2.88716 D4 0.16469 0.01196 0.00000 0.02649 0.02669 0.19138 D5 -0.78456 -0.00106 0.00000 0.03812 0.03869 -0.74587 D6 2.79189 0.00466 0.00000 0.04904 0.04965 2.84154 D7 0.01921 0.00199 0.00000 0.00725 0.00689 0.02610 D8 2.09848 0.00359 0.00000 0.01889 0.01974 2.11822 D9 -2.12849 0.00400 0.00000 0.01464 0.01408 -2.11441 D10 -1.98987 -0.00292 0.00000 -0.02720 -0.02836 -2.01823 D11 0.08940 -0.00132 0.00000 -0.01556 -0.01551 0.07389 D12 2.14561 -0.00091 0.00000 -0.01980 -0.02117 2.12445 D13 2.28199 -0.00531 0.00000 -0.03774 -0.03648 2.24551 D14 -1.92193 -0.00371 0.00000 -0.02610 -0.02363 -1.94556 D15 0.13428 -0.00330 0.00000 -0.03034 -0.02928 0.10500 D16 -1.25553 0.01771 0.00000 0.03767 0.03842 -1.21711 D17 -2.82899 -0.01165 0.00000 -0.06632 -0.06576 -2.89475 D18 0.81208 -0.00112 0.00000 -0.03745 -0.03674 0.77534 D19 1.43372 0.01513 0.00000 0.03512 0.03557 1.46928 D20 -0.13974 -0.01422 0.00000 -0.06887 -0.06861 -0.20836 D21 -2.78185 -0.00369 0.00000 -0.04000 -0.03959 -2.82145 D22 -0.05068 0.00694 0.00000 0.02883 0.02787 -0.02281 D23 2.29504 -0.00661 0.00000 -0.04252 -0.04183 2.25321 D24 -2.03306 -0.00023 0.00000 -0.00413 -0.00719 -2.04025 D25 2.03212 0.00628 0.00000 0.02826 0.03013 2.06225 D26 -1.90535 -0.00727 0.00000 -0.04309 -0.03957 -1.94492 D27 0.04974 -0.00089 0.00000 -0.00471 -0.00494 0.04480 D28 -2.20723 0.00777 0.00000 0.03071 0.03101 -2.17622 D29 0.13849 -0.00578 0.00000 -0.04064 -0.03870 0.09980 D30 2.09358 0.00060 0.00000 -0.00225 -0.00406 2.08952 D31 1.33707 -0.02400 0.00000 -0.05909 -0.05955 1.27752 D32 -1.14657 -0.02516 0.00000 -0.10922 -0.10904 -1.25561 D33 -0.91351 0.00368 0.00000 0.07003 0.07019 -0.84332 D34 2.88604 0.00253 0.00000 0.01989 0.02069 2.90673 D35 2.80301 0.01304 0.00000 0.07005 0.06989 2.87290 D36 0.31937 0.01188 0.00000 0.01991 0.02040 0.33977 D37 -1.27195 0.01548 0.00000 0.03882 0.03930 -1.23265 D38 -2.85119 -0.01097 0.00000 -0.04571 -0.04589 -2.89708 D39 0.77062 -0.00010 0.00000 -0.05608 -0.05606 0.71455 D40 1.23598 0.01555 0.00000 0.07311 0.07407 1.31005 D41 -0.34325 -0.01090 0.00000 -0.01142 -0.01112 -0.35437 D42 -3.00463 -0.00003 0.00000 -0.02178 -0.02130 -3.02593 Item Value Threshold Converged? Maximum Force 0.046664 0.000450 NO RMS Force 0.013179 0.000300 NO Maximum Displacement 0.182884 0.001800 NO RMS Displacement 0.065132 0.001200 NO Predicted change in Energy=-3.342115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742080 -0.562156 -0.461945 2 6 0 -1.157935 0.266180 -1.486061 3 6 0 -0.234902 0.586791 -2.504350 4 6 0 1.020311 1.757161 -1.481625 5 6 0 0.477075 1.815053 -0.199952 6 6 0 0.607549 0.649563 0.586219 7 1 0 -1.366966 -0.597596 0.413375 8 1 0 -1.963155 0.946164 -1.272654 9 1 0 -0.425174 2.387881 -0.060030 10 1 0 0.022896 0.548656 1.481776 11 1 0 1.535061 0.107842 0.558958 12 1 0 -0.150473 -1.441183 -0.639991 13 1 0 -0.459933 1.397804 -3.172187 14 1 0 0.368908 -0.204025 -2.912063 15 1 0 2.016032 1.391270 -1.654732 16 1 0 0.704429 2.530291 -2.165059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381263 0.000000 3 C 2.397650 1.411274 0.000000 4 C 3.086259 2.639659 1.997821 0.000000 5 C 2.684418 2.593519 2.706619 1.393249 0.000000 6 C 2.094853 2.749229 3.203947 2.381832 1.411898 7 H 1.076069 2.097060 3.346261 3.851623 3.097989 8 H 2.103164 1.075314 2.152459 3.098782 2.803637 9 H 2.994108 2.659346 3.042175 2.123245 1.077852 10 H 2.365828 3.206588 3.994635 3.352173 2.153660 11 H 2.583894 3.385173 3.570156 2.673798 2.147055 12 H 1.074424 2.155435 2.756019 3.508345 3.345224 13 H 3.356555 2.147278 1.074424 2.275579 3.144242 14 H 2.713969 2.141453 1.075270 2.513310 3.382886 15 H 3.584104 3.371698 2.536876 1.074850 2.159714 16 H 3.815261 3.009259 2.185098 1.079164 2.103545 6 7 8 9 10 6 C 0.000000 7 H 2.341792 0.000000 8 H 3.186205 2.362484 0.000000 9 H 2.122712 3.166095 2.431952 0.000000 10 H 1.074255 2.094538 3.418961 2.441451 0.000000 11 H 1.074468 2.990083 4.036719 3.069894 1.825528 12 H 2.539568 1.816885 3.063576 3.882467 2.914002 13 H 3.978065 4.202450 2.464118 3.266035 4.755370 14 H 3.608814 3.771829 3.073940 3.934798 4.471249 15 H 2.748785 4.435914 4.022193 3.081525 3.810548 16 H 3.334075 4.552217 3.228289 2.393206 4.206040 11 12 13 14 15 11 H 0.000000 12 H 2.584179 0.000000 13 H 4.423284 3.816756 0.000000 14 H 3.674936 2.638679 1.822223 0.000000 15 H 2.603641 3.707592 2.903983 2.615123 0.000000 16 H 3.738780 4.339274 1.911171 2.854308 1.810554 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 0.047755 -1.557995 -0.208324 2 6 0 -0.961871 -0.874212 0.440509 3 6 0 -1.571168 0.210482 -0.225742 4 6 0 -0.067934 1.526077 -0.197682 5 6 0 0.955688 0.871471 0.484102 6 6 0 1.610883 -0.163383 -0.218218 7 1 0 0.653679 -2.210498 0.395844 8 1 0 -0.959608 -0.897168 1.515575 9 1 0 0.845185 0.732590 1.547242 10 1 0 2.242254 -0.847629 0.317694 11 1 0 1.838631 -0.019602 -1.258381 12 1 0 -0.014309 -1.820850 -1.248248 13 1 0 -2.185161 0.887620 0.338957 14 1 0 -1.834690 0.089300 -1.261153 15 1 0 0.064952 1.885605 -1.201866 16 1 0 -0.731043 2.125988 0.406461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5397121 4.0760389 2.5562385 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2577769702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.569295291 A.U. after 16 cycles Convg = 0.2354D-08 -V/T = 2.0014 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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 2.61D+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= 2.45D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.88D-01 1.22D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.13D-03 2.85D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 2.75D-04 5.30D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.93D-05 1.52D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-06 1.92D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.96D-08 3.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.07D-10 7.92D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.06D-12 5.68D-07. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-13 8.37D-08. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.90D-02 1.03D-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= 2.47D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-05 9.40D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-07 6.38D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.16D-10 5.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.63D-12 3.16D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-14 2.18D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 61.39 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.028834062 0.000870820 -0.000768310 2 6 0.012855140 -0.025981958 -0.012756666 3 6 -0.014301951 0.005109293 0.013830491 4 6 -0.012155674 0.027910490 -0.016626373 5 6 0.018799018 -0.041254115 0.022797374 6 6 -0.004895156 0.042780531 -0.004899392 7 1 -0.005130627 -0.011671276 -0.005595689 8 1 0.003041606 0.002713335 -0.001314064 9 1 0.005416423 0.002409823 0.001006518 10 1 0.008910622 0.005064246 0.004974608 11 1 -0.003745804 -0.006402535 -0.004642475 12 1 0.008226755 0.005791281 0.000127117 13 1 -0.010156219 -0.013146730 -0.009677715 14 1 0.006703678 0.003188566 0.003608246 15 1 -0.003652479 -0.008814787 0.000109349 16 1 0.018918729 0.011433017 0.009826982 ------------------------------------------------------------------- Cartesian Forces: Max 0.042780531 RMS 0.014130398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029906279 RMS 0.008831048 Search for a saddle point. Step number 5 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 0 0 0 0 Eigenvalues --- -0.07778 0.00314 0.00901 0.01600 0.01712 Eigenvalues --- 0.02137 0.02951 0.03500 0.03905 0.04236 Eigenvalues --- 0.04673 0.04920 0.06085 0.06255 0.06286 Eigenvalues --- 0.06403 0.06571 0.06833 0.07167 0.08073 Eigenvalues --- 0.08792 0.10568 0.11877 0.12042 0.13320 Eigenvalues --- 0.16779 0.18637 0.24778 0.34765 0.37998 Eigenvalues --- 0.38373 0.38879 0.39150 0.39389 0.39508 Eigenvalues --- 0.39608 0.39693 0.39827 0.40010 0.42550 Eigenvalues --- 0.44138 0.549911000.000001000.000001000.00000 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 R5 R13 D35 1 0.52216 -0.51375 0.18066 -0.17797 0.17561 R10 R1 D41 D36 D17 1 0.17052 -0.15968 0.14025 0.13846 -0.13257 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06596 -0.15968 0.01251 -0.07778 2 R2 -0.57133 0.52216 -0.00144 0.00314 3 R3 0.00262 -0.00142 -0.00104 0.00901 4 R4 0.00384 -0.00297 0.00116 0.01600 5 R5 -0.08304 0.18066 -0.00267 0.01712 6 R6 0.00808 -0.00011 -0.00203 0.02137 7 R7 0.52296 -0.51375 -0.00096 0.02951 8 R8 -0.00534 0.00327 0.00127 0.03500 9 R9 -0.00543 0.00301 0.02973 0.03905 10 R10 -0.10585 0.17052 -0.01020 0.04236 11 R11 -0.00604 0.00335 0.00612 0.04673 12 R12 -0.00447 0.00513 -0.00163 0.04920 13 R13 0.07832 -0.17797 -0.00062 0.06085 14 R14 -0.00859 0.00014 -0.00755 0.06255 15 R15 0.00321 -0.00195 -0.00265 0.06286 16 R16 0.00315 -0.00170 -0.00310 0.06403 17 A1 0.09448 -0.08611 -0.00322 0.06571 18 A2 -0.02220 0.03969 -0.01174 0.06833 19 A3 -0.06615 0.05214 -0.00701 0.07167 20 A4 -0.01273 -0.03539 -0.00304 0.08073 21 A5 0.12225 -0.09223 -0.01446 0.08792 22 A6 -0.01081 0.01073 0.00552 0.10568 23 A7 0.01708 -0.00770 -0.00139 0.11877 24 A8 -0.01782 0.02763 0.00093 0.12042 25 A9 0.00433 -0.02037 -0.00013 0.13320 26 A10 -0.11615 0.09003 0.05929 0.16779 27 A11 0.02442 -0.05335 -0.02476 0.18637 28 A12 0.06848 -0.04906 0.00175 0.24778 29 A13 0.00482 0.04582 -0.01764 0.34765 30 A14 -0.10363 0.08867 -0.00486 0.37998 31 A15 0.01816 -0.01425 -0.00588 0.38373 32 A16 -0.07280 0.07621 -0.00016 0.38879 33 A17 -0.12311 0.08202 -0.00316 0.39150 34 A18 -0.00549 0.07236 0.00517 0.39389 35 A19 0.05958 -0.05938 -0.00131 0.39508 36 A20 0.04470 -0.05188 -0.00062 0.39608 37 A21 0.01206 -0.01689 -0.00127 0.39693 38 A22 -0.00477 0.01770 -0.00100 0.39827 39 A23 -0.00367 -0.03172 -0.00165 0.40010 40 A24 -0.00354 0.03019 -0.02048 0.42550 41 A25 0.11191 -0.09499 0.00333 0.44138 42 A26 -0.02657 -0.03848 -0.01271 0.54991 43 A27 0.12124 -0.06664 0.000001000.00000 44 A28 -0.01915 0.04067 0.000001000.00000 45 A29 -0.06399 0.04129 0.000001000.00000 46 A30 -0.01194 0.01060 0.000001000.00000 47 D1 0.06167 -0.05661 0.000001000.00000 48 D2 0.05230 -0.05040 0.000001000.00000 49 D3 0.09056 -0.13173 0.000001000.00000 50 D4 0.08119 -0.12553 0.000001000.00000 51 D5 -0.13548 0.10251 0.000001000.00000 52 D6 -0.14485 0.10872 0.000001000.00000 53 D7 0.01299 -0.00389 0.000001000.00000 54 D8 -0.00031 0.02183 0.000001000.00000 55 D9 -0.00266 0.01143 0.000001000.00000 56 D10 0.02960 -0.02760 0.000001000.00000 57 D11 0.01629 -0.00188 0.000001000.00000 58 D12 0.01395 -0.01228 0.000001000.00000 59 D13 0.03326 -0.02304 0.000001000.00000 60 D14 0.01996 0.00269 0.000001000.00000 61 D15 0.01761 -0.00772 0.000001000.00000 62 D16 0.03418 -0.04013 0.000001000.00000 63 D17 0.08940 -0.13257 0.000001000.00000 64 D18 -0.13975 0.10660 0.000001000.00000 65 D19 0.03810 -0.03393 0.000001000.00000 66 D20 0.09332 -0.12637 0.000001000.00000 67 D21 -0.13583 0.11279 0.000001000.00000 68 D22 0.01646 0.00554 0.000001000.00000 69 D23 -0.03224 0.03168 0.000001000.00000 70 D24 -0.02654 0.03955 0.000001000.00000 71 D25 0.02976 -0.02961 0.000001000.00000 72 D26 -0.01894 -0.00348 0.000001000.00000 73 D27 -0.01324 0.00439 0.000001000.00000 74 D28 0.03447 -0.01622 0.000001000.00000 75 D29 -0.01423 0.00992 0.000001000.00000 76 D30 -0.00853 0.01778 0.000001000.00000 77 D31 -0.10020 0.06908 0.000001000.00000 78 D32 -0.07947 0.03192 0.000001000.00000 79 D33 0.09028 -0.06880 0.000001000.00000 80 D34 0.11101 -0.10596 0.000001000.00000 81 D35 -0.13040 0.17561 0.000001000.00000 82 D36 -0.10967 0.13846 0.000001000.00000 83 D37 -0.03213 0.03350 0.000001000.00000 84 D38 -0.06238 0.12551 0.000001000.00000 85 D39 0.16207 -0.09264 0.000001000.00000 86 D40 -0.05257 0.04824 0.000001000.00000 87 D41 -0.08282 0.14025 0.000001000.00000 88 D42 0.14163 -0.07790 0.000001000.00000 RFO step: Lambda0=1.962938733D-03 Lambda=-3.96717749D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.06879897 RMS(Int)= 0.00356756 Iteration 2 RMS(Cart)= 0.00324724 RMS(Int)= 0.00131383 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00131381 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61021 -0.00801 0.00000 0.00845 0.00772 2.61793 R2 3.95870 0.02287 0.00000 -0.03086 -0.03130 3.92740 R3 2.03348 -0.00119 0.00000 -0.00051 -0.00051 2.03297 R4 2.03037 -0.00023 0.00000 0.00076 0.00076 2.03113 R5 2.66692 -0.00961 0.00000 -0.04221 -0.04187 2.62505 R6 2.03205 -0.00082 0.00000 0.00176 0.00176 2.03380 R7 3.77533 0.02034 0.00000 0.10134 0.10176 3.87709 R8 2.03037 -0.00178 0.00000 0.00024 0.00024 2.03061 R9 2.03197 0.00005 0.00000 0.00027 0.00027 2.03224 R10 2.63286 0.00627 0.00000 -0.01512 -0.01527 2.61759 R11 2.03117 -0.00040 0.00000 -0.00003 -0.00003 2.03114 R12 2.03932 -0.00357 0.00000 -0.00363 -0.00363 2.03569 R13 2.66810 -0.02991 0.00000 -0.03250 -0.03192 2.63618 R14 2.03685 -0.00312 0.00000 -0.00083 -0.00083 2.03601 R15 2.03005 -0.00118 0.00000 0.00032 0.00032 2.03037 R16 2.03045 0.00011 0.00000 0.00141 0.00141 2.03186 A1 1.79063 -0.00040 0.00000 0.01680 0.01424 1.80487 A2 2.03536 0.00082 0.00000 0.01092 0.00902 2.04438 A3 2.13358 -0.00003 0.00000 -0.01730 -0.01793 2.11565 A4 1.55697 0.01546 0.00000 0.09486 0.09490 1.65186 A5 1.77358 -0.01202 0.00000 -0.06763 -0.06719 1.70639 A6 2.01264 -0.00152 0.00000 -0.00965 -0.00788 2.00477 A7 2.06496 0.01092 0.00000 0.03531 0.03477 2.09973 A8 2.04601 -0.00217 0.00000 -0.00652 -0.00629 2.03971 A9 2.08208 -0.00925 0.00000 -0.02526 -0.02507 2.05701 A10 1.74634 0.01014 0.00000 0.03132 0.03066 1.77700 A11 2.07486 -0.00321 0.00000 0.00439 0.00208 2.07694 A12 2.06437 0.00032 0.00000 0.01293 0.01323 2.07760 A13 1.57839 0.01402 0.00000 0.06097 0.06092 1.63931 A14 1.84642 -0.01529 0.00000 -0.10864 -0.10840 1.73802 A15 2.02314 -0.00170 0.00000 -0.00842 -0.00684 2.01630 A16 1.82378 -0.00136 0.00000 -0.00679 -0.00967 1.81411 A17 1.87567 -0.01250 0.00000 -0.11044 -0.11044 1.76523 A18 1.48227 0.02431 0.00000 0.10211 0.10173 1.58400 A19 2.12175 -0.00034 0.00000 -0.00159 -0.00593 2.11582 A20 2.02493 -0.00040 0.00000 0.02474 0.02404 2.04897 A21 1.99659 -0.00334 0.00000 -0.00324 0.00045 1.99704 A22 2.02851 0.01414 0.00000 0.04614 0.04574 2.07424 A23 2.05769 -0.00699 0.00000 -0.01672 -0.01778 2.03992 A24 2.03060 -0.00513 0.00000 -0.00393 -0.00366 2.02694 A25 1.71059 0.01038 0.00000 0.05492 0.05479 1.76537 A26 1.58295 0.00950 0.00000 0.07164 0.07196 1.65491 A27 1.82536 -0.01574 0.00000 -0.08725 -0.08774 1.73762 A28 2.08454 -0.00009 0.00000 -0.00180 -0.00580 2.07874 A29 2.07354 -0.00086 0.00000 -0.00208 -0.00088 2.07266 A30 2.03040 -0.00092 0.00000 -0.01390 -0.01223 2.01818 D1 1.22008 -0.01478 0.00000 -0.06228 -0.06264 1.15745 D2 -1.47569 -0.01117 0.00000 -0.06379 -0.06400 -1.53969 D3 2.88716 0.00303 0.00000 0.05874 0.05854 2.94570 D4 0.19138 0.00665 0.00000 0.05723 0.05717 0.24855 D5 -0.74587 0.00099 0.00000 0.02037 0.02048 -0.72539 D6 2.84154 0.00460 0.00000 0.01886 0.01911 2.86065 D7 0.02610 0.00112 0.00000 0.00940 0.00900 0.03510 D8 2.11822 0.00362 0.00000 0.02491 0.02765 2.14587 D9 -2.11441 0.00316 0.00000 0.01886 0.01965 -2.09476 D10 -2.01823 -0.00346 0.00000 -0.02665 -0.02930 -2.04753 D11 0.07389 -0.00096 0.00000 -0.01114 -0.01066 0.06323 D12 2.12445 -0.00141 0.00000 -0.01720 -0.01866 2.10578 D13 2.24551 -0.00432 0.00000 -0.03213 -0.03275 2.21276 D14 -1.94556 -0.00182 0.00000 -0.01662 -0.01410 -1.95966 D15 0.10500 -0.00228 0.00000 -0.02267 -0.02211 0.08289 D16 -1.21711 0.01176 0.00000 0.04853 0.04904 -1.16807 D17 -2.89475 -0.00965 0.00000 -0.04160 -0.04130 -2.93606 D18 0.77534 0.00009 0.00000 -0.05701 -0.05677 0.71858 D19 1.46928 0.01006 0.00000 0.05538 0.05550 1.52479 D20 -0.20836 -0.01135 0.00000 -0.03476 -0.03484 -0.24320 D21 -2.82145 -0.00161 0.00000 -0.05016 -0.05031 -2.87175 D22 -0.02281 0.00419 0.00000 0.02332 0.02246 -0.00035 D23 2.25321 -0.00467 0.00000 -0.04998 -0.04760 2.20561 D24 -2.04025 -0.00129 0.00000 -0.02700 -0.02864 -2.06889 D25 2.06225 0.00494 0.00000 0.04389 0.04434 2.10659 D26 -1.94492 -0.00392 0.00000 -0.02941 -0.02572 -1.97064 D27 0.04480 -0.00055 0.00000 -0.00642 -0.00676 0.03805 D28 -2.17622 0.00532 0.00000 0.03798 0.03676 -2.13946 D29 0.09980 -0.00354 0.00000 -0.03532 -0.03330 0.06650 D30 2.08952 -0.00017 0.00000 -0.01233 -0.01434 2.07518 D31 1.27752 -0.01594 0.00000 -0.08627 -0.08547 1.19205 D32 -1.25561 -0.01754 0.00000 -0.12675 -0.12591 -1.38152 D33 -0.84332 0.00243 0.00000 0.07059 0.07121 -0.77211 D34 2.90673 0.00083 0.00000 0.03011 0.03077 2.93750 D35 2.87290 0.01112 0.00000 0.03400 0.03443 2.90733 D36 0.33977 0.00952 0.00000 -0.00648 -0.00601 0.33376 D37 -1.23265 0.01098 0.00000 0.04061 0.04173 -1.19092 D38 -2.89708 -0.00609 0.00000 -0.07432 -0.07387 -2.97095 D39 0.71455 -0.00150 0.00000 -0.02926 -0.02874 0.68581 D40 1.31005 0.01176 0.00000 0.07555 0.07671 1.38677 D41 -0.35437 -0.00531 0.00000 -0.03937 -0.03889 -0.39327 D42 -3.02593 -0.00073 0.00000 0.00568 0.00624 -3.01969 Item Value Threshold Converged? Maximum Force 0.029906 0.000450 NO RMS Force 0.008831 0.000300 NO Maximum Displacement 0.192315 0.001800 NO RMS Displacement 0.068357 0.001200 NO Predicted change in Energy=-2.074205D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755520 -0.566409 -0.443493 2 6 0 -1.163599 0.221861 -1.507116 3 6 0 -0.261620 0.579337 -2.501245 4 6 0 1.027004 1.805044 -1.478293 5 6 0 0.521151 1.819331 -0.188873 6 6 0 0.586549 0.652387 0.572711 7 1 0 -1.433707 -0.660081 0.386346 8 1 0 -2.007790 0.867673 -1.338098 9 1 0 -0.325963 2.459184 -0.005025 10 1 0 0.058702 0.608160 1.507488 11 1 0 1.468316 0.040620 0.507049 12 1 0 -0.103806 -1.408151 -0.591786 13 1 0 -0.539867 1.338979 -3.208481 14 1 0 0.437113 -0.154890 -2.860692 15 1 0 1.972350 1.344590 -1.700930 16 1 0 0.772331 2.632060 -2.119883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385348 0.000000 3 C 2.406453 1.389118 0.000000 4 C 3.141973 2.702970 2.051668 0.000000 5 C 2.717807 2.669842 2.738134 1.385170 0.000000 6 C 2.078289 2.752099 3.189660 2.393582 1.395007 7 H 1.075799 2.106175 3.353822 3.950800 3.209335 8 H 2.103589 1.076242 2.117819 3.179355 2.936309 9 H 3.087229 2.821972 3.125553 2.104504 1.077410 10 H 2.418449 3.275833 4.021614 3.359320 2.135050 11 H 2.493484 3.319139 3.511798 2.692495 2.131958 12 H 1.074827 2.148937 2.760625 3.519837 3.312032 13 H 3.364843 2.128765 1.074551 2.380305 3.236437 14 H 2.726641 2.129880 1.075416 2.469887 3.323135 15 H 3.560104 3.336504 2.493339 1.074832 2.148878 16 H 3.921073 3.151566 2.329842 1.077243 2.110076 6 7 8 9 10 6 C 0.000000 7 H 2.416348 0.000000 8 H 3.229262 2.374302 0.000000 9 H 2.104987 3.333179 2.671804 0.000000 10 H 1.074425 2.256696 3.526343 2.421147 0.000000 11 H 1.075213 2.987857 4.021429 3.054686 1.819338 12 H 2.465454 1.812453 3.059659 3.917898 2.915283 13 H 4.004701 4.209272 2.423894 3.400404 4.809652 14 H 3.530195 3.781327 3.056382 3.945948 4.450443 15 H 2.751187 4.469524 4.024998 3.066049 3.807667 16 H 3.347190 4.688921 3.384276 2.389302 4.214649 11 12 13 14 15 11 H 0.000000 12 H 2.403736 0.000000 13 H 4.418563 3.818897 0.000000 14 H 3.527504 2.647866 1.818541 0.000000 15 H 2.613342 3.621907 2.929842 2.439352 0.000000 16 H 3.755093 4.407494 2.139852 2.903146 1.809184 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 -0.593580 -1.459755 -0.188622 2 6 0 -1.270872 -0.414126 0.417285 3 6 0 -1.360200 0.821204 -0.211705 4 6 0 0.592615 1.449695 -0.182410 5 6 0 1.266161 0.416860 0.448686 6 6 0 1.380582 -0.810359 -0.204680 7 1 0 -0.394381 -2.329254 0.412739 8 1 0 -1.342413 -0.438180 1.490878 9 1 0 1.201435 0.378101 1.523452 10 1 0 1.758721 -1.657600 0.337152 11 1 0 1.562159 -0.817186 -1.264429 12 1 0 -0.692053 -1.651425 -1.241627 13 1 0 -1.717780 1.666039 0.347804 14 1 0 -1.543456 0.855656 -1.270832 15 1 0 0.756018 1.668352 -1.222002 16 1 0 0.323518 2.304383 0.415542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5258775 4.0025374 2.4984867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3900053735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.590477005 A.U. after 14 cycles Convg = 0.9806D-08 -V/T = 2.0014 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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.48D+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= 2.78D+00 4.66D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.87D-01 1.26D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.34D-03 2.68D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-04 4.17D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-05 2.60D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.89D-07 1.75D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.16D-08 2.99D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.40D-10 5.88D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.83D-12 5.68D-07. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.63D-14 6.28D-08. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.00D-02 1.27D-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= 4.31D-03 2.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 1.02D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.34D-07 9.79D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D-09 6.81D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.70D-12 3.84D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.11D-14 2.04D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.014254829 0.001095888 0.002246411 2 6 0.006015531 -0.011534274 -0.004626929 3 6 -0.007747392 0.001776008 0.002753141 4 6 -0.005032892 0.018834539 -0.006898129 5 6 0.005433207 -0.020125892 0.004957387 6 6 -0.002318245 0.016990473 0.000545285 7 1 -0.001977195 -0.007357054 -0.003252527 8 1 0.001213693 0.001165424 -0.000363945 9 1 0.004002509 0.002866154 0.001674580 10 1 0.005672610 0.002120723 0.002742417 11 1 -0.002430938 -0.003221996 -0.001939496 12 1 0.004361384 0.003684379 -0.000501999 13 1 -0.004448372 -0.007854846 -0.005364449 14 1 0.004012387 0.002680129 0.002644009 15 1 -0.003028249 -0.005920407 0.000392121 16 1 0.010526791 0.004800753 0.004992123 ------------------------------------------------------------------- Cartesian Forces: Max 0.020125892 RMS 0.006756780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012783845 RMS 0.004388623 Search for a saddle point. Step number 6 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 0 0 0 0 0 Eigenvalues --- -0.07720 0.00332 0.00893 0.01659 0.01732 Eigenvalues --- 0.01960 0.03161 0.03485 0.04146 0.04519 Eigenvalues --- 0.04725 0.05108 0.05965 0.06080 0.06240 Eigenvalues --- 0.06511 0.06535 0.06614 0.07125 0.08354 Eigenvalues --- 0.08824 0.09124 0.12382 0.12570 0.13081 Eigenvalues --- 0.13685 0.17984 0.23653 0.37374 0.38413 Eigenvalues --- 0.38677 0.38935 0.39017 0.39319 0.39405 Eigenvalues --- 0.39547 0.39682 0.39886 0.39951 0.45752 Eigenvalues --- 0.46678 0.564131000.000001000.000001000.00000 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 R13 R5 R1 1 0.54014 -0.53073 -0.16473 0.16190 -0.16017 R10 D35 D41 D38 D36 1 0.16009 0.14139 0.12541 0.12319 0.12286 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06499 -0.16017 0.00278 -0.07720 2 R2 -0.56298 0.54014 -0.00085 0.00332 3 R3 0.00343 -0.00199 -0.00100 0.00893 4 R4 0.00473 -0.00375 -0.00244 0.01659 5 R5 -0.08192 0.16190 0.00079 0.01732 6 R6 0.00831 0.00004 -0.00423 0.01960 7 R7 0.53703 -0.53073 0.00220 0.03161 8 R8 -0.00444 0.00222 0.00044 0.03485 9 R9 -0.00449 0.00324 -0.02099 0.04146 10 R10 -0.09994 0.16009 -0.00157 0.04519 11 R11 -0.00512 0.00319 0.00310 0.04725 12 R12 -0.00379 0.00294 0.00148 0.05108 13 R13 0.08012 -0.16473 0.00014 0.05965 14 R14 -0.00840 0.00002 0.00097 0.06080 15 R15 0.00406 -0.00256 0.00052 0.06240 16 R16 0.00409 -0.00283 -0.00500 0.06511 17 A1 0.09120 -0.09058 -0.00196 0.06535 18 A2 -0.02815 0.04304 -0.00253 0.06614 19 A3 -0.06108 0.05346 -0.00835 0.07125 20 A4 -0.00160 -0.02328 0.00139 0.08354 21 A5 0.11791 -0.09893 -0.00642 0.08824 22 A6 -0.01800 0.01273 -0.00794 0.09124 23 A7 0.01861 -0.00214 0.00263 0.12382 24 A8 -0.01494 0.02215 -0.00503 0.12570 25 A9 0.00380 -0.02060 0.02836 0.13081 26 A10 -0.11859 0.09454 -0.00385 0.13685 27 A11 0.02731 -0.04719 -0.00616 0.17984 28 A12 0.06195 -0.04814 0.00192 0.23653 29 A13 0.01440 0.02870 -0.00615 0.37374 30 A14 -0.10751 0.09311 -0.00142 0.38413 31 A15 0.01666 -0.01240 -0.00158 0.38677 32 A16 -0.07711 0.08740 -0.00158 0.38935 33 A17 -0.13263 0.08390 -0.00024 0.39017 34 A18 0.00708 0.04670 0.00153 0.39319 35 A19 0.04661 -0.05341 0.00039 0.39405 36 A20 0.04740 -0.04632 0.00073 0.39547 37 A21 0.01353 -0.01331 -0.00079 0.39682 38 A22 -0.00031 0.00572 -0.00072 0.39886 39 A23 -0.00334 -0.02557 -0.00132 0.39951 40 A24 0.00136 0.02560 0.00358 0.45752 41 A25 0.11414 -0.09056 -0.00441 0.46678 42 A26 -0.01584 -0.02993 -0.00359 0.56413 43 A27 0.11166 -0.08485 0.000001000.00000 44 A28 -0.02668 0.04425 0.000001000.00000 45 A29 -0.06094 0.04563 0.000001000.00000 46 A30 -0.01775 0.01280 0.000001000.00000 47 D1 0.06044 -0.05350 0.000001000.00000 48 D2 0.04172 -0.04702 0.000001000.00000 49 D3 0.10116 -0.11787 0.000001000.00000 50 D4 0.08244 -0.11139 0.000001000.00000 51 D5 -0.12498 0.11112 0.000001000.00000 52 D6 -0.14369 0.11760 0.000001000.00000 53 D7 0.01210 -0.00215 0.000001000.00000 54 D8 0.00456 0.01598 0.000001000.00000 55 D9 0.00276 0.00690 0.000001000.00000 56 D10 0.02153 -0.01946 0.000001000.00000 57 D11 0.01400 -0.00134 0.000001000.00000 58 D12 0.01220 -0.01042 0.000001000.00000 59 D13 0.02176 -0.01252 0.000001000.00000 60 D14 0.01422 0.00560 0.000001000.00000 61 D15 0.01243 -0.00348 0.000001000.00000 62 D16 0.03129 -0.04230 0.000001000.00000 63 D17 0.07732 -0.11850 0.000001000.00000 64 D18 -0.15152 0.11292 0.000001000.00000 65 D19 0.04561 -0.03821 0.000001000.00000 66 D20 0.09164 -0.11440 0.000001000.00000 67 D21 -0.13721 0.11701 0.000001000.00000 68 D22 0.01478 0.00196 0.000001000.00000 69 D23 -0.02634 0.01780 0.000001000.00000 70 D24 -0.02506 0.02356 0.000001000.00000 71 D25 0.02312 -0.01976 0.000001000.00000 72 D26 -0.01800 -0.00392 0.000001000.00000 73 D27 -0.01672 0.00184 0.000001000.00000 74 D28 0.02606 -0.01101 0.000001000.00000 75 D29 -0.01507 0.00483 0.000001000.00000 76 D30 -0.01379 0.01059 0.000001000.00000 77 D31 -0.09476 0.05281 0.000001000.00000 78 D32 -0.09104 0.03428 0.000001000.00000 79 D33 0.10931 -0.09316 0.000001000.00000 80 D34 0.11303 -0.11168 0.000001000.00000 81 D35 -0.11417 0.14139 0.000001000.00000 82 D36 -0.11045 0.12286 0.000001000.00000 83 D37 -0.02952 0.04644 0.000001000.00000 84 D38 -0.07190 0.12319 0.000001000.00000 85 D39 0.15436 -0.09599 0.000001000.00000 86 D40 -0.03470 0.04866 0.000001000.00000 87 D41 -0.07709 0.12541 0.000001000.00000 88 D42 0.14918 -0.09377 0.000001000.00000 RFO step: Lambda0=1.002971816D-04 Lambda=-1.70274047D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.996 Iteration 1 RMS(Cart)= 0.07523260 RMS(Int)= 0.00411968 Iteration 2 RMS(Cart)= 0.00384446 RMS(Int)= 0.00141359 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00141357 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61793 -0.00238 0.00000 -0.00069 -0.00112 2.61681 R2 3.92740 0.00969 0.00000 0.02668 0.02645 3.95385 R3 2.03297 -0.00062 0.00000 -0.00188 -0.00188 2.03109 R4 2.03113 -0.00017 0.00000 0.00005 0.00005 2.03118 R5 2.62505 -0.00181 0.00000 -0.01367 -0.01349 2.61156 R6 2.03380 -0.00031 0.00000 0.00077 0.00077 2.03457 R7 3.87709 0.01136 0.00000 0.08092 0.08112 3.95821 R8 2.03061 -0.00087 0.00000 -0.00009 -0.00009 2.03051 R9 2.03224 -0.00011 0.00000 -0.00060 -0.00060 2.03164 R10 2.61759 0.00281 0.00000 -0.00499 -0.00506 2.61253 R11 2.03114 -0.00021 0.00000 -0.00006 -0.00006 2.03107 R12 2.03569 -0.00178 0.00000 -0.00414 -0.00414 2.03156 R13 2.63618 -0.00921 0.00000 -0.01983 -0.01949 2.61669 R14 2.03601 -0.00116 0.00000 -0.00090 -0.00090 2.03511 R15 2.03037 -0.00049 0.00000 -0.00019 -0.00019 2.03018 R16 2.03186 -0.00004 0.00000 0.00007 0.00007 2.03193 A1 1.80487 0.00027 0.00000 0.01073 0.00894 1.81381 A2 2.04438 0.00066 0.00000 0.02431 0.02254 2.06692 A3 2.11565 -0.00086 0.00000 -0.02671 -0.02785 2.08780 A4 1.65186 0.00814 0.00000 0.08816 0.08701 1.73888 A5 1.70639 -0.00659 0.00000 -0.07837 -0.07857 1.62782 A6 2.00477 -0.00049 0.00000 -0.00517 -0.00289 2.00187 A7 2.09973 0.00450 0.00000 0.01946 0.01915 2.11888 A8 2.03971 -0.00082 0.00000 0.00291 0.00285 2.04257 A9 2.05701 -0.00373 0.00000 -0.01145 -0.01146 2.04555 A10 1.77700 0.00431 0.00000 0.02930 0.02908 1.80608 A11 2.07694 -0.00159 0.00000 0.00614 0.00315 2.08009 A12 2.07760 0.00041 0.00000 0.00107 0.00105 2.07865 A13 1.63931 0.00775 0.00000 0.08089 0.08003 1.71934 A14 1.73802 -0.00824 0.00000 -0.10208 -0.10198 1.63604 A15 2.01630 -0.00076 0.00000 -0.01121 -0.00869 2.00761 A16 1.81411 -0.00085 0.00000 -0.00187 -0.00403 1.81008 A17 1.76523 -0.00764 0.00000 -0.11694 -0.11812 1.64711 A18 1.58400 0.01278 0.00000 0.12227 0.12075 1.70475 A19 2.11582 -0.00098 0.00000 -0.02364 -0.02746 2.08836 A20 2.04897 0.00014 0.00000 0.02704 0.02487 2.07384 A21 1.99704 -0.00081 0.00000 0.00201 0.00684 2.00388 A22 2.07424 0.00611 0.00000 0.03472 0.03404 2.10828 A23 2.03992 -0.00295 0.00000 -0.00048 -0.00256 2.03736 A24 2.02694 -0.00164 0.00000 0.01199 0.01064 2.03758 A25 1.76537 0.00485 0.00000 0.03765 0.03756 1.80293 A26 1.65491 0.00557 0.00000 0.07438 0.07354 1.72846 A27 1.73762 -0.00816 0.00000 -0.09190 -0.09203 1.64559 A28 2.07874 -0.00024 0.00000 0.00682 0.00347 2.08221 A29 2.07266 -0.00030 0.00000 -0.00283 -0.00225 2.07041 A30 2.01818 -0.00064 0.00000 -0.01439 -0.01230 2.00587 D1 1.15745 -0.00741 0.00000 -0.05369 -0.05339 1.10406 D2 -1.53969 -0.00630 0.00000 -0.07699 -0.07691 -1.61660 D3 2.94570 0.00258 0.00000 0.06515 0.06564 3.01134 D4 0.24855 0.00369 0.00000 0.04185 0.04213 0.29068 D5 -0.72539 0.00102 0.00000 0.04865 0.04860 -0.67679 D6 2.86065 0.00214 0.00000 0.02535 0.02509 2.88574 D7 0.03510 0.00047 0.00000 0.00369 0.00342 0.03852 D8 2.14587 0.00283 0.00000 0.03979 0.04198 2.18785 D9 -2.09476 0.00199 0.00000 0.02563 0.02569 -2.06907 D10 -2.04753 -0.00288 0.00000 -0.05248 -0.05459 -2.10213 D11 0.06323 -0.00052 0.00000 -0.01638 -0.01603 0.04720 D12 2.10578 -0.00136 0.00000 -0.03054 -0.03232 2.07347 D13 2.21276 -0.00290 0.00000 -0.05178 -0.05164 2.16112 D14 -1.95966 -0.00054 0.00000 -0.01568 -0.01308 -1.97274 D15 0.08289 -0.00138 0.00000 -0.02983 -0.02937 0.05352 D16 -1.16807 0.00584 0.00000 0.03782 0.03796 -1.13011 D17 -2.93606 -0.00547 0.00000 -0.07809 -0.07813 -3.01419 D18 0.71858 -0.00116 0.00000 -0.06638 -0.06617 0.65240 D19 1.52479 0.00546 0.00000 0.06500 0.06507 1.58986 D20 -0.24320 -0.00585 0.00000 -0.05090 -0.05101 -0.29421 D21 -2.87175 -0.00154 0.00000 -0.03920 -0.03905 -2.91081 D22 -0.00035 0.00198 0.00000 0.02081 0.01985 0.01950 D23 2.20561 -0.00295 0.00000 -0.05940 -0.05741 2.14820 D24 -2.06889 -0.00174 0.00000 -0.04249 -0.04526 -2.11414 D25 2.10659 0.00341 0.00000 0.05617 0.05751 2.16410 D26 -1.97064 -0.00152 0.00000 -0.02404 -0.01974 -1.99038 D27 0.03805 -0.00031 0.00000 -0.00713 -0.00759 0.03046 D28 -2.13946 0.00303 0.00000 0.04622 0.04505 -2.09441 D29 0.06650 -0.00190 0.00000 -0.03399 -0.03221 0.03429 D30 2.07518 -0.00069 0.00000 -0.01708 -0.02005 2.05513 D31 1.19205 -0.00816 0.00000 -0.06855 -0.06760 1.12446 D32 -1.38152 -0.01033 0.00000 -0.15596 -0.15511 -1.53664 D33 -0.77211 0.00278 0.00000 0.09486 0.09452 -0.67758 D34 2.93750 0.00061 0.00000 0.00745 0.00701 2.94451 D35 2.90733 0.00639 0.00000 0.08260 0.08335 2.99068 D36 0.33376 0.00423 0.00000 -0.00481 -0.00417 0.32959 D37 -1.19092 0.00546 0.00000 0.03981 0.04000 -1.15092 D38 -2.97095 -0.00405 0.00000 -0.07376 -0.07405 -3.04500 D39 0.68581 -0.00137 0.00000 -0.04775 -0.04771 0.63810 D40 1.38677 0.00717 0.00000 0.12255 0.12335 1.51011 D41 -0.39327 -0.00233 0.00000 0.00899 0.00930 -0.38396 D42 -3.01969 0.00034 0.00000 0.03500 0.03564 -2.98405 Item Value Threshold Converged? Maximum Force 0.012784 0.000450 NO RMS Force 0.004389 0.000300 NO Maximum Displacement 0.218077 0.001800 NO RMS Displacement 0.074724 0.001200 NO Predicted change in Energy=-1.032357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.780399 -0.573633 -0.436533 2 6 0 -1.181896 0.183393 -1.524310 3 6 0 -0.284739 0.574246 -2.500124 4 6 0 1.025393 1.848459 -1.476763 5 6 0 0.550526 1.832633 -0.178482 6 6 0 0.570516 0.667540 0.569541 7 1 0 -1.487218 -0.748303 0.354104 8 1 0 -2.069236 0.781103 -1.403707 9 1 0 -0.210562 2.553665 0.067775 10 1 0 0.114741 0.659413 1.542361 11 1 0 1.400716 -0.005667 0.452388 12 1 0 -0.055728 -1.355810 -0.572037 13 1 0 -0.606640 1.257571 -3.264323 14 1 0 0.494604 -0.104676 -2.795973 15 1 0 1.903664 1.282450 -1.728684 16 1 0 0.867900 2.727313 -2.075554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384756 0.000000 3 C 2.412822 1.381980 0.000000 4 C 3.195230 2.765290 2.094596 0.000000 5 C 2.761896 2.744545 2.769698 1.382491 0.000000 6 C 2.092288 2.773006 3.187948 2.406002 1.384695 7 H 1.074806 2.118895 3.367745 4.050735 3.331257 8 H 2.105193 1.076649 2.104602 3.274341 3.077343 9 H 3.218546 3.016027 3.243102 2.100119 1.076933 10 H 2.497539 3.363382 4.063068 3.370197 2.127829 11 H 2.422814 3.257755 3.448824 2.701902 2.121360 12 H 1.074853 2.131719 2.737714 3.500669 3.269341 13 H 3.373410 2.124246 1.074501 2.491595 3.345465 14 H 2.722592 2.123856 1.075098 2.415944 3.256923 15 H 3.509828 3.281825 2.426063 1.074798 2.129978 16 H 4.037267 3.313165 2.478817 1.075053 2.121334 6 7 8 9 10 6 C 0.000000 7 H 2.507049 0.000000 8 H 3.297711 2.401609 0.000000 9 H 2.102218 3.551736 2.960052 0.000000 10 H 1.074326 2.441289 3.669316 2.422482 0.000000 11 H 1.075250 2.983509 4.013061 3.048659 1.812209 12 H 2.406102 1.809963 3.051604 3.964508 2.925895 13 H 4.053683 4.229888 2.414145 3.597168 4.897182 14 H 3.453804 3.776884 3.048980 3.970527 4.421456 15 H 2.727129 4.467666 4.017572 3.051754 3.779967 16 H 3.365654 4.850744 3.586903 2.405638 4.234710 11 12 13 14 15 11 H 0.000000 12 H 2.234627 0.000000 13 H 4.408989 3.792316 0.000000 14 H 3.373824 2.610382 1.813230 0.000000 15 H 2.582494 3.483886 2.942861 2.246925 0.000000 16 H 3.760793 4.448094 2.397411 2.945931 1.811285 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 -1.041434 -1.210809 -0.170279 2 6 0 -1.374445 0.003523 0.405958 3 6 0 -1.045696 1.201840 -0.198881 4 6 0 1.048668 1.205999 -0.167981 5 6 0 1.370045 -0.001966 0.422628 6 6 0 1.050689 -1.199859 -0.194175 7 1 0 -1.210091 -2.108963 0.395480 8 1 0 -1.522699 0.014827 1.472291 9 1 0 1.437115 -0.013045 1.497413 10 1 0 1.230149 -2.122959 0.325301 11 1 0 1.119127 -1.261972 -1.265446 12 1 0 -1.114241 -1.330934 -1.235915 13 1 0 -1.214396 2.120452 0.332384 14 1 0 -1.100146 1.279189 -1.269810 15 1 0 1.146092 1.320168 -1.232248 16 1 0 1.182127 2.110872 0.396937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5318949 3.8826659 2.4338796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1569740408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.601210108 A.U. after 14 cycles Convg = 0.9032D-08 -V/T = 2.0015 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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.85D+01 3.81D+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= 3.04D+00 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.29D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-03 4.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-04 3.76D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-05 1.68D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.39D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.04D-09 2.44D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-10 4.49D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-12 3.78D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.49D-14 5.51D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.48D-02 1.37D-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= 4.25D-03 2.08D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.26D-05 1.60D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.97D-07 1.12D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-09 7.48D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-12 5.55D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.05D-14 2.97D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003596405 -0.000300680 0.000751103 2 6 0.001691509 -0.001255041 -0.000376072 3 6 -0.003119072 -0.000638056 -0.001410798 4 6 -0.000210711 0.006201202 -0.000357068 5 6 -0.001800588 -0.004730632 -0.002420208 6 6 0.000247001 0.002839696 0.002280791 7 1 -0.000126672 -0.002635944 -0.000970077 8 1 0.000051837 -0.000025995 -0.000142595 9 1 0.002453736 0.001765488 0.001673728 10 1 0.001740967 0.000239001 0.000651543 11 1 -0.000564619 -0.000322902 0.000121226 12 1 0.000762086 0.001091381 -0.000396110 13 1 -0.000721476 -0.002831594 -0.001725583 14 1 0.000645192 0.000899546 0.000755493 15 1 -0.001050513 -0.001187413 0.000204823 16 1 0.003597726 0.000891941 0.001359806 ------------------------------------------------------------------- Cartesian Forces: Max 0.006201202 RMS 0.001887061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004947220 RMS 0.001253906 Search for a saddle point. Step number 7 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 0 0 0 0 0 0 Eigenvalues --- -0.07706 0.00304 0.00886 0.01621 0.01721 Eigenvalues --- 0.01798 0.03213 0.03293 0.03989 0.04307 Eigenvalues --- 0.04870 0.05305 0.05623 0.05922 0.06383 Eigenvalues --- 0.06493 0.06651 0.06667 0.07123 0.08050 Eigenvalues --- 0.08787 0.09053 0.10830 0.12962 0.13080 Eigenvalues --- 0.13991 0.17097 0.22703 0.38455 0.38489 Eigenvalues --- 0.38874 0.38952 0.39123 0.39432 0.39530 Eigenvalues --- 0.39607 0.39730 0.39992 0.40084 0.47318 Eigenvalues --- 0.48253 0.573321000.000001000.000001000.00000 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 R1 R13 R10 1 0.55061 -0.54420 -0.15487 -0.15452 0.15283 R5 D6 D21 D5 D34 1 0.15265 0.12296 0.11964 0.11829 -0.11716 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06387 -0.15487 -0.00088 -0.07706 2 R2 -0.55891 0.55061 -0.00053 0.00304 3 R3 0.00396 -0.00192 0.00073 0.00886 4 R4 0.00526 -0.00427 0.00128 0.01621 5 R5 -0.08027 0.15265 -0.00079 0.01721 6 R6 0.00843 0.00012 -0.00355 0.01798 7 R7 0.54413 -0.54420 -0.00098 0.03213 8 R8 -0.00391 0.00192 -0.00050 0.03293 9 R9 -0.00392 0.00382 -0.00707 0.03989 10 R10 -0.09605 0.15283 0.00134 0.04307 11 R11 -0.00457 0.00357 0.00052 0.04870 12 R12 -0.00327 0.00200 0.00055 0.05305 13 R13 0.08220 -0.15452 0.00023 0.05623 14 R14 -0.00827 -0.00011 0.00045 0.05922 15 R15 0.00458 -0.00238 0.00041 0.06383 16 R16 0.00463 -0.00378 0.00115 0.06493 17 A1 0.08845 -0.09294 0.00037 0.06651 18 A2 -0.03362 0.04260 -0.00009 0.06667 19 A3 -0.05395 0.05254 -0.00249 0.07123 20 A4 0.00151 -0.00924 -0.00124 0.08050 21 A5 0.11932 -0.10511 0.00066 0.08787 22 A6 -0.02273 0.01377 -0.00481 0.09053 23 A7 0.01816 0.00123 0.00566 0.10830 24 A8 -0.01325 0.01804 0.00036 0.12962 25 A9 0.00410 -0.01935 0.00052 0.13080 26 A10 -0.12090 0.09449 0.00038 0.13991 27 A11 0.03265 -0.04344 -0.00062 0.17097 28 A12 0.05556 -0.04855 -0.00031 0.22703 29 A13 0.01897 0.01240 -0.00043 0.38455 30 A14 -0.10842 0.10025 -0.00037 0.38489 31 A15 0.01899 -0.01252 -0.00023 0.38874 32 A16 -0.08024 0.09357 -0.00015 0.38952 33 A17 -0.13805 0.09596 -0.00001 0.39123 34 A18 0.01109 0.01728 -0.00027 0.39432 35 A19 0.03431 -0.05013 -0.00015 0.39530 36 A20 0.05149 -0.04239 0.00007 0.39607 37 A21 0.01876 -0.01225 -0.00013 0.39730 38 A22 0.00125 -0.00054 -0.00086 0.39992 39 A23 -0.00348 -0.01998 0.00001 0.40084 40 A24 0.00398 0.02111 0.00005 0.47318 41 A25 0.11456 -0.09286 -0.00028 0.48253 42 A26 -0.01260 -0.01553 0.00078 0.57332 43 A27 0.10908 -0.09689 0.000001000.00000 44 A28 -0.03391 0.04428 0.000001000.00000 45 A29 -0.05539 0.04882 0.000001000.00000 46 A30 -0.02125 0.01360 0.000001000.00000 47 D1 0.06106 -0.04814 0.000001000.00000 48 D2 0.03678 -0.04346 0.000001000.00000 49 D3 0.10610 -0.10154 0.000001000.00000 50 D4 0.08183 -0.09687 0.000001000.00000 51 D5 -0.11917 0.11829 0.000001000.00000 52 D6 -0.14345 0.12296 0.000001000.00000 53 D7 0.01129 -0.00181 0.000001000.00000 54 D8 0.00912 0.00821 0.000001000.00000 55 D9 0.00861 -0.00106 0.000001000.00000 56 D10 0.01550 -0.01109 0.000001000.00000 57 D11 0.01332 -0.00106 0.000001000.00000 58 D12 0.01282 -0.01033 0.000001000.00000 59 D13 0.01281 -0.00117 0.000001000.00000 60 D14 0.01064 0.00886 0.000001000.00000 61 D15 0.01014 -0.00041 0.000001000.00000 62 D16 0.02816 -0.04563 0.000001000.00000 63 D17 0.07115 -0.10481 0.000001000.00000 64 D18 -0.15685 0.11573 0.000001000.00000 65 D19 0.04850 -0.04173 0.000001000.00000 66 D20 0.09150 -0.10090 0.000001000.00000 67 D21 -0.13651 0.11964 0.000001000.00000 68 D22 0.01291 0.00149 0.000001000.00000 69 D23 -0.01654 0.00333 0.000001000.00000 70 D24 -0.02150 0.01133 0.000001000.00000 71 D25 0.01518 -0.00926 0.000001000.00000 72 D26 -0.01427 -0.00742 0.000001000.00000 73 D27 -0.01923 0.00058 0.000001000.00000 74 D28 0.01583 -0.00035 0.000001000.00000 75 D29 -0.01362 0.00148 0.000001000.00000 76 D30 -0.01857 0.00949 0.000001000.00000 77 D31 -0.08809 0.04699 0.000001000.00000 78 D32 -0.09305 0.04009 0.000001000.00000 79 D33 0.11775 -0.11026 0.000001000.00000 80 D34 0.11279 -0.11716 0.000001000.00000 81 D35 -0.10495 0.11087 0.000001000.00000 82 D36 -0.10991 0.10397 0.000001000.00000 83 D37 -0.02915 0.04993 0.000001000.00000 84 D38 -0.07573 0.11194 0.000001000.00000 85 D39 0.15122 -0.10498 0.000001000.00000 86 D40 -0.02615 0.04604 0.000001000.00000 87 D41 -0.07273 0.10805 0.000001000.00000 88 D42 0.15422 -0.10887 0.000001000.00000 RFO step: Lambda0=1.006720327D-05 Lambda=-2.76080620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03801721 RMS(Int)= 0.00107049 Iteration 2 RMS(Cart)= 0.00098543 RMS(Int)= 0.00034301 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00034301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61681 0.00031 0.00000 -0.00497 -0.00500 2.61181 R2 3.95385 0.00299 0.00000 0.07094 0.07089 4.02475 R3 2.03109 -0.00020 0.00000 -0.00138 -0.00138 2.02971 R4 2.03118 -0.00023 0.00000 -0.00099 -0.00099 2.03018 R5 2.61156 0.00027 0.00000 -0.00106 -0.00114 2.61042 R6 2.03457 -0.00007 0.00000 -0.00041 -0.00041 2.03417 R7 3.95821 0.00495 0.00000 0.06776 0.06781 4.02602 R8 2.03051 -0.00036 0.00000 -0.00091 -0.00091 2.02961 R9 2.03164 -0.00031 0.00000 -0.00131 -0.00131 2.03033 R10 2.61253 0.00066 0.00000 -0.00152 -0.00142 2.61111 R11 2.03107 -0.00028 0.00000 -0.00087 -0.00087 2.03020 R12 2.03156 -0.00056 0.00000 -0.00188 -0.00188 2.02967 R13 2.61669 0.00012 0.00000 -0.00573 -0.00572 2.61097 R14 2.03511 -0.00017 0.00000 -0.00098 -0.00098 2.03412 R15 2.03018 -0.00015 0.00000 -0.00069 -0.00069 2.02949 R16 2.03193 -0.00025 0.00000 -0.00147 -0.00147 2.03046 A1 1.81381 0.00038 0.00000 -0.00603 -0.00609 1.80772 A2 2.06692 0.00032 0.00000 0.01759 0.01752 2.08444 A3 2.08780 -0.00060 0.00000 -0.01171 -0.01207 2.07573 A4 1.73888 0.00189 0.00000 0.02504 0.02486 1.76374 A5 1.62782 -0.00148 0.00000 -0.02969 -0.02995 1.59787 A6 2.00187 -0.00017 0.00000 -0.00099 -0.00071 2.00117 A7 2.11888 0.00075 0.00000 0.00432 0.00387 2.12275 A8 2.04257 -0.00009 0.00000 0.00627 0.00619 2.04875 A9 2.04555 -0.00049 0.00000 0.00351 0.00337 2.04892 A10 1.80608 0.00055 0.00000 -0.00029 -0.00026 1.80582 A11 2.08009 -0.00018 0.00000 0.00802 0.00777 2.08786 A12 2.07865 -0.00010 0.00000 -0.00468 -0.00502 2.07363 A13 1.71934 0.00236 0.00000 0.03815 0.03783 1.75717 A14 1.63604 -0.00178 0.00000 -0.03426 -0.03430 1.60174 A15 2.00761 -0.00032 0.00000 -0.00585 -0.00540 2.00220 A16 1.81008 -0.00015 0.00000 -0.00369 -0.00365 1.80642 A17 1.64711 -0.00206 0.00000 -0.04602 -0.04643 1.60068 A18 1.70475 0.00351 0.00000 0.05379 0.05337 1.75812 A19 2.08836 -0.00053 0.00000 -0.01258 -0.01305 2.07531 A20 2.07384 0.00008 0.00000 0.01263 0.01195 2.08580 A21 2.00388 -0.00021 0.00000 -0.00233 -0.00146 2.00241 A22 2.10828 0.00103 0.00000 0.01328 0.01262 2.12090 A23 2.03736 -0.00020 0.00000 0.01224 0.01076 2.04812 A24 2.03758 -0.00012 0.00000 0.01201 0.01049 2.04807 A25 1.80293 0.00084 0.00000 0.00188 0.00195 1.80488 A26 1.72846 0.00169 0.00000 0.02970 0.02945 1.75791 A27 1.64559 -0.00173 0.00000 -0.04100 -0.04099 1.60460 A28 2.08221 0.00007 0.00000 0.00701 0.00668 2.08889 A29 2.07041 -0.00021 0.00000 0.00147 0.00128 2.07169 A30 2.00587 -0.00033 0.00000 -0.00450 -0.00412 2.00175 D1 1.10406 -0.00131 0.00000 0.01296 0.01304 1.11710 D2 -1.61660 -0.00164 0.00000 -0.02488 -0.02491 -1.64151 D3 3.01134 0.00140 0.00000 0.04757 0.04772 3.05906 D4 0.29068 0.00108 0.00000 0.00973 0.00977 0.30045 D5 -0.67679 0.00046 0.00000 0.05709 0.05705 -0.61974 D6 2.88574 0.00013 0.00000 0.01925 0.01909 2.90483 D7 0.03852 0.00003 0.00000 -0.01996 -0.01993 0.01859 D8 2.18785 0.00105 0.00000 -0.00025 -0.00009 2.18776 D9 -2.06907 0.00061 0.00000 -0.00884 -0.00906 -2.07813 D10 -2.10213 -0.00122 0.00000 -0.04709 -0.04713 -2.14925 D11 0.04720 -0.00020 0.00000 -0.02737 -0.02729 0.01991 D12 2.07347 -0.00064 0.00000 -0.03596 -0.03626 2.03720 D13 2.16112 -0.00100 0.00000 -0.04331 -0.04307 2.11804 D14 -1.97274 0.00002 0.00000 -0.02359 -0.02323 -1.99598 D15 0.05352 -0.00042 0.00000 -0.03218 -0.03221 0.02131 D16 -1.13011 0.00119 0.00000 -0.00252 -0.00266 -1.13277 D17 -3.01419 -0.00200 0.00000 -0.05250 -0.05267 -3.06686 D18 0.65240 -0.00065 0.00000 -0.04556 -0.04558 0.60683 D19 1.58986 0.00161 0.00000 0.03602 0.03594 1.62581 D20 -0.29421 -0.00158 0.00000 -0.01397 -0.01406 -0.30828 D21 -2.91081 -0.00023 0.00000 -0.00702 -0.00697 -2.91778 D22 0.01950 0.00034 0.00000 -0.00455 -0.00480 0.01471 D23 2.14820 -0.00094 0.00000 -0.03418 -0.03388 2.11432 D24 -2.11414 -0.00101 0.00000 -0.03708 -0.03761 -2.15175 D25 2.16410 0.00124 0.00000 0.01860 0.01870 2.18280 D26 -1.99038 -0.00005 0.00000 -0.01103 -0.01039 -2.00077 D27 0.03046 -0.00012 0.00000 -0.01393 -0.01412 0.01634 D28 -2.09441 0.00090 0.00000 0.01138 0.01104 -2.08337 D29 0.03429 -0.00039 0.00000 -0.01825 -0.01805 0.01625 D30 2.05513 -0.00046 0.00000 -0.02115 -0.02177 2.03336 D31 1.12446 -0.00170 0.00000 -0.00278 -0.00262 1.12183 D32 -1.53664 -0.00325 0.00000 -0.09027 -0.09033 -1.62697 D33 -0.67758 0.00110 0.00000 0.06026 0.06016 -0.61743 D34 2.94451 -0.00045 0.00000 -0.02723 -0.02755 2.91696 D35 2.99068 0.00252 0.00000 0.06563 0.06587 3.05655 D36 0.32959 0.00096 0.00000 -0.02186 -0.02184 0.30774 D37 -1.15092 0.00116 0.00000 0.01343 0.01322 -1.13770 D38 -3.04500 -0.00151 0.00000 -0.02735 -0.02754 -3.07254 D39 0.63810 -0.00048 0.00000 -0.03391 -0.03402 0.60408 D40 1.51011 0.00269 0.00000 0.10099 0.10100 1.61111 D41 -0.38396 0.00003 0.00000 0.06021 0.06024 -0.32373 D42 -2.98405 0.00105 0.00000 0.05365 0.05376 -2.93029 Item Value Threshold Converged? Maximum Force 0.004947 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.125130 0.001800 NO RMS Displacement 0.037982 0.001200 NO Predicted change in Energy=-1.491857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.791994 -0.588656 -0.448393 2 6 0 -1.195960 0.171844 -1.529449 3 6 0 -0.306345 0.568230 -2.509073 4 6 0 1.028604 1.864707 -1.471767 5 6 0 0.554270 1.844971 -0.174144 6 6 0 0.565987 0.688420 0.581670 7 1 0 -1.495640 -0.812934 0.331490 8 1 0 -2.101237 0.744160 -1.421563 9 1 0 -0.144346 2.613462 0.108739 10 1 0 0.132053 0.690649 1.564056 11 1 0 1.375514 -0.005741 0.450135 12 1 0 -0.029765 -1.332050 -0.591754 13 1 0 -0.639656 1.215898 -3.298347 14 1 0 0.494730 -0.094555 -2.779897 15 1 0 1.873048 1.250881 -1.725402 16 1 0 0.932379 2.760411 -2.056623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382111 0.000000 3 C 2.412601 1.381376 0.000000 4 C 3.221935 2.796032 2.130480 0.000000 5 C 2.794670 2.774799 2.796895 1.381742 0.000000 6 C 2.129804 2.797879 3.213736 2.411280 1.381667 7 H 1.074074 2.126661 3.375031 4.097963 3.394445 8 H 2.106556 1.076435 2.106007 3.324763 3.133617 9 H 3.314122 3.122668 3.325983 2.105812 1.076412 10 H 2.557428 3.406252 4.098483 3.376158 2.128865 11 H 2.417692 3.250041 3.451812 2.704188 2.118797 12 H 1.074328 2.121551 2.713609 3.480492 3.257140 13 H 3.376664 2.128032 1.074022 2.557427 3.403209 14 H 2.708451 2.119674 1.074407 2.415561 3.248886 15 H 3.480963 3.259069 2.414520 1.074337 2.120972 16 H 4.095866 3.392406 2.558282 1.074057 2.127140 6 7 8 9 10 6 C 0.000000 7 H 2.562607 0.000000 8 H 3.336185 2.421670 0.000000 9 H 2.105712 3.689960 3.108945 0.000000 10 H 1.073959 2.535620 3.728857 2.427252 0.000000 11 H 1.074474 2.984822 4.019130 3.047416 1.808860 12 H 2.411253 1.808494 3.047987 4.008851 2.960577 13 H 4.097113 4.245537 2.425092 3.715743 4.951200 14 H 3.452283 3.762761 3.047549 4.010735 4.429223 15 H 2.710600 4.454009 4.017963 3.048045 3.763703 16 H 3.374608 4.936309 3.697485 2.422751 4.246616 11 12 13 14 15 11 H 0.000000 12 H 2.195322 0.000000 13 H 4.427688 3.766916 0.000000 14 H 3.349146 2.567968 1.809118 0.000000 15 H 2.561172 3.402556 2.964635 2.195887 0.000000 16 H 3.759228 4.451943 2.529563 2.977498 1.809211 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 -1.075045 -1.199478 -0.171159 2 6 0 -1.387972 0.013891 0.411973 3 6 0 -1.053680 1.212977 -0.186895 4 6 0 1.076691 1.198624 -0.170813 5 6 0 1.386689 -0.013660 0.415257 6 6 0 1.054667 -1.212508 -0.186016 7 1 0 -1.282864 -2.109538 0.360102 8 1 0 -1.562379 0.022422 1.474150 9 1 0 1.546246 -0.021875 1.479746 10 1 0 1.252367 -2.136352 0.324683 11 1 0 1.083105 -1.277315 -1.258157 12 1 0 -1.112132 -1.286722 -1.241296 13 1 0 -1.250355 2.135740 0.326283 14 1 0 -1.078373 1.280964 -1.258864 15 1 0 1.117440 1.283569 -1.241011 16 1 0 1.278849 2.110033 0.360285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361973 3.7816010 2.3901784 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0958751020 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602756295 A.U. after 13 cycles Convg = 0.3848D-08 -V/T = 2.0016 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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.93D+01 3.99D+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= 3.18D+00 5.71D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.44D-03 5.82D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.68D-04 2.81D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.29D-05 1.12D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.63D-07 1.80D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.59D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.57D-10 3.08D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.84D-12 3.93D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-14 4.76D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.57D-02 1.40D-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= 4.24D-03 2.10D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.94D-05 1.51D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.68D-07 1.02D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-09 7.52D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.84D-12 5.19D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.75D-14 2.77D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000344529 -0.000342558 -0.000041342 2 6 0.000086481 0.000182752 0.000122120 3 6 -0.000501122 -0.000306964 -0.000469628 4 6 0.000214779 0.000712123 0.000154737 5 6 -0.000704110 -0.000428051 -0.000562183 6 6 0.000307076 0.000236109 0.000541618 7 1 0.000012547 -0.000347052 -0.000111619 8 1 -0.000023458 -0.000032119 -0.000042775 9 1 0.000460310 0.000340368 0.000315156 10 1 0.000127680 0.000112574 0.000050076 11 1 -0.000083720 -0.000074014 0.000131227 12 1 0.000088855 0.000120978 -0.000048572 13 1 -0.000114557 -0.000344500 -0.000166909 14 1 0.000064778 0.000126053 0.000011536 15 1 -0.000091316 -0.000035869 -0.000018749 16 1 0.000500307 0.000080167 0.000135307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712123 RMS 0.000288299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000867111 RMS 0.000177294 Search for a saddle point. Step number 8 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 0 0 0 0 0 0 0 Eigenvalues --- -0.07798 0.00295 0.00911 0.01573 0.01673 Eigenvalues --- 0.01712 0.03104 0.03147 0.03797 0.04037 Eigenvalues --- 0.04934 0.05062 0.05518 0.05895 0.06447 Eigenvalues --- 0.06468 0.06634 0.06655 0.06962 0.07623 Eigenvalues --- 0.08621 0.08784 0.10285 0.13081 0.13194 Eigenvalues --- 0.14194 0.16436 0.22210 0.38576 0.38595 Eigenvalues --- 0.38952 0.39060 0.39243 0.39584 0.39735 Eigenvalues --- 0.39773 0.39859 0.40153 0.40239 0.47937 Eigenvalues --- 0.48484 0.577191000.000001000.000001000.00000 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 R1 R13 R10 1 0.55450 -0.55330 -0.15086 -0.15065 0.15050 R5 D6 D34 D21 D5 1 0.15042 0.11939 -0.11803 0.11730 0.11556 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06346 -0.15086 -0.00020 -0.07798 2 R2 -0.55938 0.55450 -0.00025 0.00295 3 R3 0.00402 -0.00165 0.00015 0.00911 4 R4 0.00532 -0.00386 0.00029 0.01573 5 R5 -0.07968 0.15042 0.00044 0.01673 6 R6 0.00844 0.00006 0.00059 0.01712 7 R7 0.54405 -0.55330 -0.00008 0.03104 8 R8 -0.00385 0.00172 -0.00016 0.03147 9 R9 -0.00385 0.00371 -0.00082 0.03797 10 R10 -0.09588 0.15050 0.00009 0.04037 11 R11 -0.00450 0.00372 -0.00001 0.04934 12 R12 -0.00319 0.00166 -0.00010 0.05062 13 R13 0.08269 -0.15065 0.00004 0.05518 14 R14 -0.00824 -0.00005 -0.00011 0.05895 15 R15 0.00464 -0.00181 0.00017 0.06447 16 R16 0.00470 -0.00368 -0.00022 0.06468 17 A1 0.08803 -0.09488 0.00002 0.06634 18 A2 -0.03467 0.04057 -0.00001 0.06655 19 A3 -0.04991 0.04941 -0.00015 0.06962 20 A4 0.00034 -0.00153 -0.00017 0.07623 21 A5 0.12099 -0.10350 0.00077 0.08621 22 A6 -0.02317 0.01284 0.00007 0.08784 23 A7 0.01859 0.00071 0.00058 0.10285 24 A8 -0.01407 0.01784 -0.00002 0.13081 25 A9 0.00365 -0.01854 0.00000 0.13194 26 A10 -0.12052 0.09550 0.00003 0.14194 27 A11 0.03471 -0.04117 0.00000 0.16436 28 A12 0.05248 -0.04810 -0.00011 0.22210 29 A13 0.01992 0.00313 0.00002 0.38576 30 A14 -0.10939 0.10112 -0.00002 0.38595 31 A15 0.02075 -0.01246 0.00001 0.38952 32 A16 -0.08141 0.09510 0.00000 0.39060 33 A17 -0.13894 0.10194 0.00002 0.39243 34 A18 0.01092 0.00270 0.00001 0.39584 35 A19 0.02941 -0.04891 -0.00001 0.39735 36 A20 0.05406 -0.04045 0.00000 0.39773 37 A21 0.02173 -0.01250 -0.00003 0.39859 38 A22 0.00060 -0.00060 -0.00010 0.40153 39 A23 -0.00372 -0.01820 0.00005 0.40239 40 A24 0.00444 0.01881 0.00005 0.47937 41 A25 0.11506 -0.09546 0.00000 0.48484 42 A26 -0.01358 -0.00383 0.00042 0.57719 43 A27 0.10902 -0.10028 0.000001000.00000 44 A28 -0.03592 0.04139 0.000001000.00000 45 A29 -0.05107 0.04817 0.000001000.00000 46 A30 -0.02158 0.01261 0.000001000.00000 47 D1 0.06099 -0.04809 0.000001000.00000 48 D2 0.03662 -0.04426 0.000001000.00000 49 D3 0.10638 -0.09692 0.000001000.00000 50 D4 0.08201 -0.09309 0.000001000.00000 51 D5 -0.11921 0.11556 0.000001000.00000 52 D6 -0.14358 0.11939 0.000001000.00000 53 D7 0.01107 -0.00088 0.000001000.00000 54 D8 0.01096 0.00566 0.000001000.00000 55 D9 0.01173 -0.00456 0.000001000.00000 56 D10 0.01395 -0.00703 0.000001000.00000 57 D11 0.01384 -0.00049 0.000001000.00000 58 D12 0.01461 -0.01071 0.000001000.00000 59 D13 0.00994 0.00372 0.000001000.00000 60 D14 0.00982 0.01026 0.000001000.00000 61 D15 0.01060 0.00003 0.000001000.00000 62 D16 0.02800 -0.04777 0.000001000.00000 63 D17 0.07113 -0.09901 0.000001000.00000 64 D18 -0.15665 0.11353 0.000001000.00000 65 D19 0.04868 -0.04401 0.000001000.00000 66 D20 0.09181 -0.09525 0.000001000.00000 67 D21 -0.13597 0.11730 0.000001000.00000 68 D22 0.01328 0.00090 0.000001000.00000 69 D23 -0.01135 -0.00336 0.000001000.00000 70 D24 -0.01890 0.00703 0.000001000.00000 71 D25 0.01267 -0.00575 0.000001000.00000 72 D26 -0.01196 -0.01002 0.000001000.00000 73 D27 -0.01951 0.00038 0.000001000.00000 74 D28 0.01194 0.00450 0.000001000.00000 75 D29 -0.01269 0.00023 0.000001000.00000 76 D30 -0.02024 0.01063 0.000001000.00000 77 D31 -0.08665 0.04811 0.000001000.00000 78 D32 -0.09136 0.04404 0.000001000.00000 79 D33 0.11784 -0.11396 0.000001000.00000 80 D34 0.11313 -0.11803 0.000001000.00000 81 D35 -0.10429 0.09864 0.000001000.00000 82 D36 -0.10900 0.09457 0.000001000.00000 83 D37 -0.02914 0.04846 0.000001000.00000 84 D38 -0.07592 0.10058 0.000001000.00000 85 D39 0.15193 -0.11149 0.000001000.00000 86 D40 -0.02618 0.04461 0.000001000.00000 87 D41 -0.07296 0.09673 0.000001000.00000 88 D42 0.15489 -0.11535 0.000001000.00000 RFO step: Lambda0=5.279409869D-07 Lambda=-9.13619967D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01199728 RMS(Int)= 0.00006935 Iteration 2 RMS(Cart)= 0.00008170 RMS(Int)= 0.00001744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61181 0.00022 0.00000 -0.00124 -0.00124 2.61057 R2 4.02475 0.00053 0.00000 0.01882 0.01882 4.04356 R3 2.02971 -0.00002 0.00000 -0.00026 -0.00026 2.02945 R4 2.03018 -0.00001 0.00000 -0.00015 -0.00015 2.03003 R5 2.61042 0.00013 0.00000 0.00011 0.00010 2.61052 R6 2.03417 0.00000 0.00000 -0.00012 -0.00012 2.03405 R7 4.02602 0.00087 0.00000 0.01764 0.01764 4.04367 R8 2.02961 -0.00005 0.00000 -0.00017 -0.00017 2.02944 R9 2.03033 -0.00003 0.00000 -0.00029 -0.00029 2.03004 R10 2.61111 0.00018 0.00000 -0.00057 -0.00056 2.61055 R11 2.03020 -0.00005 0.00000 -0.00017 -0.00017 2.03003 R12 2.02967 -0.00005 0.00000 -0.00023 -0.00023 2.02944 R13 2.61097 0.00028 0.00000 -0.00043 -0.00043 2.61054 R14 2.03412 0.00003 0.00000 -0.00008 -0.00008 2.03404 R15 2.02949 -0.00001 0.00000 -0.00005 -0.00005 2.02944 R16 2.03046 -0.00003 0.00000 -0.00042 -0.00042 2.03004 A1 1.80772 0.00005 0.00000 -0.00321 -0.00325 1.80447 A2 2.08444 0.00000 0.00000 0.00360 0.00360 2.08804 A3 2.07573 -0.00002 0.00000 -0.00132 -0.00133 2.07439 A4 1.76374 0.00018 0.00000 0.00036 0.00039 1.76412 A5 1.59787 -0.00013 0.00000 -0.00273 -0.00273 1.59514 A6 2.00117 -0.00003 0.00000 0.00047 0.00047 2.00163 A7 2.12275 0.00011 0.00000 0.00103 0.00097 2.12373 A8 2.04875 -0.00002 0.00000 0.00114 0.00115 2.04990 A9 2.04892 -0.00005 0.00000 0.00098 0.00098 2.04990 A10 1.80582 -0.00001 0.00000 -0.00137 -0.00141 1.80441 A11 2.08786 -0.00003 0.00000 0.00028 0.00029 2.08815 A12 2.07363 0.00000 0.00000 0.00072 0.00070 2.07433 A13 1.75717 0.00031 0.00000 0.00670 0.00671 1.76387 A14 1.60174 -0.00016 0.00000 -0.00646 -0.00645 1.59529 A15 2.00220 -0.00005 0.00000 -0.00055 -0.00054 2.00167 A16 1.80642 -0.00001 0.00000 -0.00198 -0.00200 1.80442 A17 1.60068 -0.00021 0.00000 -0.00547 -0.00548 1.59519 A18 1.75812 0.00041 0.00000 0.00586 0.00588 1.76400 A19 2.07531 0.00000 0.00000 -0.00089 -0.00089 2.07442 A20 2.08580 -0.00003 0.00000 0.00227 0.00226 2.08806 A21 2.00241 -0.00007 0.00000 -0.00077 -0.00076 2.00166 A22 2.12090 0.00012 0.00000 0.00290 0.00284 2.12374 A23 2.04812 -0.00002 0.00000 0.00182 0.00176 2.04988 A24 2.04807 0.00000 0.00000 0.00187 0.00180 2.04987 A25 1.80488 0.00004 0.00000 -0.00043 -0.00048 1.80440 A26 1.75791 0.00024 0.00000 0.00596 0.00598 1.76389 A27 1.60460 -0.00021 0.00000 -0.00923 -0.00921 1.59539 A28 2.08889 -0.00003 0.00000 -0.00076 -0.00075 2.08814 A29 2.07169 0.00003 0.00000 0.00263 0.00262 2.07431 A30 2.00175 -0.00004 0.00000 -0.00010 -0.00009 2.00166 D1 1.11710 -0.00004 0.00000 0.01280 0.01278 1.12989 D2 -1.64151 -0.00014 0.00000 0.00340 0.00339 -1.63812 D3 3.05906 0.00022 0.00000 0.01272 0.01270 3.07177 D4 0.30045 0.00011 0.00000 0.00332 0.00331 0.30376 D5 -0.61974 0.00010 0.00000 0.01843 0.01842 -0.60132 D6 2.90483 -0.00001 0.00000 0.00903 0.00903 2.91386 D7 0.01859 -0.00005 0.00000 -0.01804 -0.01804 0.00055 D8 2.18776 0.00003 0.00000 -0.01656 -0.01655 2.17121 D9 -2.07813 -0.00003 0.00000 -0.01799 -0.01800 -2.09613 D10 -2.14925 -0.00015 0.00000 -0.02088 -0.02088 -2.17013 D11 0.01991 -0.00006 0.00000 -0.01939 -0.01939 0.00053 D12 2.03720 -0.00012 0.00000 -0.02082 -0.02083 2.01637 D13 2.11804 -0.00011 0.00000 -0.02078 -0.02078 2.09726 D14 -1.99598 -0.00003 0.00000 -0.01930 -0.01929 -2.01526 D15 0.02131 -0.00008 0.00000 -0.02072 -0.02073 0.00058 D16 -1.13277 0.00010 0.00000 0.00237 0.00237 -1.13040 D17 -3.06686 -0.00026 0.00000 -0.00513 -0.00512 -3.07198 D18 0.60683 -0.00010 0.00000 -0.00590 -0.00590 0.60092 D19 1.62581 0.00021 0.00000 0.01181 0.01181 1.63761 D20 -0.30828 -0.00015 0.00000 0.00431 0.00431 -0.30397 D21 -2.91778 0.00001 0.00000 0.00354 0.00353 -2.91425 D22 0.01471 -0.00002 0.00000 -0.01415 -0.01416 0.00054 D23 2.11432 -0.00008 0.00000 -0.01704 -0.01704 2.09729 D24 -2.15175 -0.00015 0.00000 -0.01832 -0.01833 -2.17009 D25 2.18280 0.00008 0.00000 -0.01157 -0.01158 2.17122 D26 -2.00077 0.00001 0.00000 -0.01447 -0.01445 -2.01523 D27 0.01634 -0.00006 0.00000 -0.01575 -0.01575 0.00059 D28 -2.08337 0.00003 0.00000 -0.01275 -0.01277 -2.09614 D29 0.01625 -0.00004 0.00000 -0.01564 -0.01564 0.00060 D30 2.03336 -0.00010 0.00000 -0.01693 -0.01694 2.01642 D31 1.12183 -0.00012 0.00000 0.00811 0.00809 1.12992 D32 -1.62697 -0.00041 0.00000 -0.01099 -0.01101 -1.63798 D33 -0.61743 0.00014 0.00000 0.01612 0.01611 -0.60132 D34 2.91696 -0.00015 0.00000 -0.00298 -0.00299 2.91397 D35 3.05655 0.00037 0.00000 0.01509 0.01508 3.07162 D36 0.30774 0.00008 0.00000 -0.00401 -0.00402 0.30372 D37 -1.13770 0.00013 0.00000 0.00725 0.00725 -1.13045 D38 -3.07254 -0.00019 0.00000 0.00050 0.00051 -3.07203 D39 0.60408 -0.00008 0.00000 -0.00310 -0.00311 0.60097 D40 1.61111 0.00041 0.00000 0.02634 0.02634 1.63745 D41 -0.32373 0.00010 0.00000 0.01959 0.01959 -0.30413 D42 -2.93029 0.00021 0.00000 0.01599 0.01598 -2.91431 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.041329 0.001800 NO RMS Displacement 0.012002 0.001200 NO Predicted change in Energy=-4.586082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788865 -0.595774 -0.454003 2 6 0 -1.198572 0.169446 -1.528711 3 6 0 -0.315552 0.570143 -2.512614 4 6 0 1.034102 1.862816 -1.470386 5 6 0 0.554927 1.847935 -0.174795 6 6 0 0.561517 0.696220 0.588016 7 1 0 -1.488315 -0.834782 0.325089 8 1 0 -2.107305 0.735417 -1.417108 9 1 0 -0.130482 2.627576 0.109712 10 1 0 0.122618 0.705784 1.568122 11 1 0 1.367733 -0.002860 0.464249 12 1 0 -0.015979 -1.326870 -0.602831 13 1 0 -0.654973 1.217668 -3.299278 14 1 0 0.486835 -0.088666 -2.788586 15 1 0 1.869706 1.236074 -1.721321 16 1 0 0.954249 2.759567 -2.055876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.412730 1.381429 0.000000 4 C 3.225044 2.802809 2.139816 0.000000 5 C 2.802757 2.779420 2.802836 1.381444 0.000000 6 C 2.139762 2.802845 3.224757 2.412737 1.381438 7 H 1.073936 2.128145 3.376647 4.106501 3.409060 8 H 2.106638 1.076371 2.106615 3.338009 3.141420 9 H 3.337848 3.141282 3.338245 2.106614 1.076369 10 H 2.571739 3.409337 4.106434 3.376693 2.128182 11 H 2.417778 3.253845 3.467492 2.708296 2.120018 12 H 1.074246 2.120081 2.708445 3.468345 3.254003 13 H 3.376698 2.128186 1.073935 2.571776 3.409324 14 H 2.708293 2.120025 1.074251 2.417733 3.253762 15 H 3.468395 3.254094 2.417636 1.074247 2.120085 16 H 4.106429 3.408999 2.571884 1.073936 2.128144 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338363 2.425680 0.000000 9 H 2.106602 3.725321 3.133572 0.000000 10 H 1.073933 2.552171 3.726262 2.425759 0.000000 11 H 1.074252 2.977998 4.020006 3.047875 1.808597 12 H 2.417542 1.808580 3.047904 4.019760 2.977235 13 H 4.106435 4.247711 2.425778 3.726143 4.955629 14 H 3.467429 3.762031 3.047889 4.019849 4.443502 15 H 2.708476 4.444384 4.019928 3.047903 3.762175 16 H 3.376656 4.955246 3.725362 2.425662 4.247705 11 12 13 14 15 11 H 0.000000 12 H 2.192332 0.000000 13 H 4.443553 3.762155 0.000000 14 H 3.371095 2.561932 1.808601 0.000000 15 H 2.561963 3.372760 2.977296 2.192333 0.000000 16 H 3.762048 4.444283 2.552077 2.977881 1.808596 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 -1.070271 -1.206108 -0.178113 2 6 0 -1.389722 0.000500 0.413890 3 6 0 -1.069499 1.206622 -0.178625 4 6 0 1.070317 1.206108 -0.178100 5 6 0 1.389698 -0.000497 0.413919 6 6 0 1.069491 -1.206629 -0.178604 7 1 0 -1.276703 -2.123386 0.340853 8 1 0 -1.566887 0.000787 1.475580 9 1 0 1.566685 -0.000786 1.475637 10 1 0 1.275467 -2.124318 0.339807 11 1 0 1.095643 -1.280925 -1.249965 12 1 0 -1.096689 -1.281014 -1.249418 13 1 0 -1.275472 2.124324 0.339770 14 1 0 -1.095531 1.280918 -1.249987 15 1 0 1.096802 1.281037 -1.249404 16 1 0 1.276605 2.123387 0.340922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350197 3.7592436 2.3804244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8384611475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802467 A.U. after 12 cycles Convg = 0.3597D-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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 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= 8.22D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-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 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.24D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-14 3.55D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-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= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000001427 -0.000007402 0.000005408 2 6 -0.000004057 -0.000002964 -0.000006334 3 6 -0.000011548 -0.000003617 -0.000014631 4 6 0.000006625 0.000013374 0.000005153 5 6 0.000000277 0.000009367 -0.000008441 6 6 0.000000109 -0.000003712 0.000014937 7 1 0.000000520 -0.000003430 0.000000110 8 1 -0.000001062 -0.000002081 -0.000001545 9 1 0.000004309 0.000004997 0.000003123 10 1 0.000003444 0.000004145 0.000003012 11 1 -0.000003306 -0.000005077 0.000002580 12 1 0.000001584 -0.000001542 -0.000002116 13 1 -0.000004711 -0.000005147 -0.000001615 14 1 0.000002355 0.000003662 -0.000001721 15 1 -0.000001431 -0.000002523 -0.000000294 16 1 0.000008320 0.000001951 0.000002375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014937 RMS 0.000005556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024146 RMS 0.000004880 Search for a saddle point. Step number 9 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03118 0.03763 0.03993 Eigenvalues --- 0.04922 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06914 0.07538 Eigenvalues --- 0.08522 0.08742 0.10157 0.13076 0.13197 Eigenvalues --- 0.14245 0.16305 0.22104 0.38565 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48021 Eigenvalues --- 0.48506 0.577791000.000001000.000001000.00000 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 R1 R13 R10 1 0.55520 -0.55517 -0.14999 -0.14998 0.14997 R5 D6 D34 D21 D42 1 0.14997 0.11748 -0.11746 0.11741 -0.11739 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06336 -0.14999 -0.00001 -0.07803 2 R2 -0.55970 0.55520 -0.00001 0.00294 3 R3 0.00401 -0.00161 0.00000 0.00917 4 R4 0.00531 -0.00367 0.00000 0.01563 5 R5 -0.07957 0.14997 0.00001 0.01654 6 R6 0.00844 0.00000 0.00001 0.01701 7 R7 0.54379 -0.55517 0.00000 0.03080 8 R8 -0.00385 0.00162 0.00000 0.03118 9 R9 -0.00386 0.00366 -0.00001 0.03763 10 R10 -0.09603 0.14997 0.00000 0.03993 11 R11 -0.00451 0.00366 0.00000 0.04922 12 R12 -0.00320 0.00161 0.00000 0.04997 13 R13 0.08269 -0.14998 0.00000 0.05486 14 R14 -0.00824 0.00000 0.00000 0.05885 15 R15 0.00463 -0.00162 0.00000 0.06444 16 R16 0.00469 -0.00366 -0.00001 0.06456 17 A1 0.08814 -0.09562 0.00000 0.06622 18 A2 -0.03460 0.04025 0.00000 0.06645 19 A3 -0.04898 0.04819 -0.00001 0.06914 20 A4 0.00005 -0.00082 0.00000 0.07538 21 A5 0.12108 -0.10173 0.00003 0.08522 22 A6 -0.02288 0.01238 0.00000 0.08742 23 A7 0.01943 0.00002 0.00001 0.10157 24 A8 -0.01466 0.01819 0.00000 0.13076 25 A9 0.00314 -0.01821 0.00000 0.13197 26 A10 -0.12022 0.09565 0.00000 0.14245 27 A11 0.03474 -0.04027 0.00000 0.16305 28 A12 0.05191 -0.04815 0.00000 0.22104 29 A13 0.01992 0.00088 0.00001 0.38565 30 A14 -0.10945 0.10163 0.00000 0.38612 31 A15 0.02099 -0.01236 0.00000 0.38964 32 A16 -0.08155 0.09562 0.00000 0.39088 33 A17 -0.13877 0.10170 0.00000 0.39274 34 A18 0.01076 0.00084 0.00000 0.39609 35 A19 0.02832 -0.04818 0.00000 0.39767 36 A20 0.05454 -0.04024 0.00000 0.39803 37 A21 0.02195 -0.01237 0.00000 0.39881 38 A22 -0.00025 -0.00002 0.00000 0.40184 39 A23 -0.00347 -0.01820 0.00000 0.40264 40 A24 0.00485 0.01821 0.00000 0.48021 41 A25 0.11528 -0.09564 0.00000 0.48506 42 A26 -0.01382 -0.00090 0.00002 0.57779 43 A27 0.10878 -0.10162 0.000001000.00000 44 A28 -0.03599 0.04027 0.000001000.00000 45 A29 -0.05023 0.04816 0.000001000.00000 46 A30 -0.02154 0.01237 0.000001000.00000 47 D1 0.06068 -0.04827 0.000001000.00000 48 D2 0.03656 -0.04457 0.000001000.00000 49 D3 0.10621 -0.09733 0.000001000.00000 50 D4 0.08209 -0.09363 0.000001000.00000 51 D5 -0.11965 0.11377 0.000001000.00000 52 D6 -0.14376 0.11748 0.000001000.00000 53 D7 0.01072 -0.00002 0.000001000.00000 54 D8 0.01127 0.00579 0.000001000.00000 55 D9 0.01235 -0.00483 0.000001000.00000 56 D10 0.01361 -0.00583 0.000001000.00000 57 D11 0.01416 -0.00001 0.000001000.00000 58 D12 0.01524 -0.01064 0.000001000.00000 59 D13 0.00941 0.00482 0.000001000.00000 60 D14 0.00996 0.01063 0.000001000.00000 61 D15 0.01104 0.00001 0.000001000.00000 62 D16 0.02812 -0.04825 0.000001000.00000 63 D17 0.07128 -0.09740 0.000001000.00000 64 D18 -0.15654 0.11371 0.000001000.00000 65 D19 0.04862 -0.04455 0.000001000.00000 66 D20 0.09178 -0.09370 0.000001000.00000 67 D21 -0.13605 0.11741 0.000001000.00000 68 D22 0.01410 0.00003 0.000001000.00000 69 D23 -0.01012 -0.00480 0.000001000.00000 70 D24 -0.01799 0.00583 0.000001000.00000 71 D25 0.01277 -0.00579 0.000001000.00000 72 D26 -0.01145 -0.01062 0.000001000.00000 73 D27 -0.01932 0.00002 0.000001000.00000 74 D28 0.01172 0.00484 0.000001000.00000 75 D29 -0.01250 0.00000 0.000001000.00000 76 D30 -0.02037 0.01064 0.000001000.00000 77 D31 -0.08649 0.04826 0.000001000.00000 78 D32 -0.09089 0.04456 0.000001000.00000 79 D33 0.11775 -0.11376 0.000001000.00000 80 D34 0.11335 -0.11746 0.000001000.00000 81 D35 -0.10443 0.09735 0.000001000.00000 82 D36 -0.10882 0.09364 0.000001000.00000 83 D37 -0.02920 0.04826 0.000001000.00000 84 D38 -0.07589 0.09743 0.000001000.00000 85 D39 0.15227 -0.11368 0.000001000.00000 86 D40 -0.02650 0.04455 0.000001000.00000 87 D41 -0.07319 0.09372 0.000001000.00000 88 D42 0.15498 -0.11739 0.000001000.00000 RFO step: Lambda0=1.224210698D-09 Lambda=-4.76744604D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035967 RMS(Int)= 0.00000005 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 2.61057 0.00001 0.00000 -0.00002 -0.00002 2.61055 R2 4.04356 0.00001 0.00000 0.00042 0.00042 4.04398 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61052 0.00001 0.00000 0.00003 0.00003 2.61055 R6 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04367 0.00002 0.00000 0.00032 0.00032 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61055 0.00001 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61054 0.00002 0.00000 0.00001 0.00001 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 A1 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A2 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A3 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A4 1.76412 0.00000 0.00000 -0.00006 -0.00006 1.76406 A5 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A6 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A7 2.12373 0.00000 0.00000 0.00006 0.00006 2.12379 A8 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A9 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A10 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A11 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A12 2.07433 0.00000 0.00000 0.00005 0.00005 2.07439 A13 1.76387 0.00001 0.00000 0.00019 0.00019 1.76406 A14 1.59529 -0.00001 0.00000 -0.00017 -0.00017 1.59512 A15 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A17 1.59519 -0.00001 0.00000 -0.00007 -0.00007 1.59512 A18 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A19 2.07442 0.00000 0.00000 -0.00003 -0.00003 2.07439 A20 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A22 2.12374 0.00000 0.00000 0.00005 0.00005 2.12379 A23 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A24 2.04987 0.00000 0.00000 0.00002 0.00002 2.04989 A25 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A26 1.76389 0.00001 0.00000 0.00017 0.00017 1.76406 A27 1.59539 -0.00001 0.00000 -0.00026 -0.00026 1.59512 A28 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A29 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.12989 0.00000 0.00000 0.00026 0.00026 1.13015 D2 -1.63812 0.00000 0.00000 0.00012 0.00012 -1.63801 D3 3.07177 0.00000 0.00000 0.00017 0.00017 3.07194 D4 0.30376 0.00000 0.00000 0.00003 0.00003 0.30379 D5 -0.60132 0.00000 0.00000 0.00032 0.00032 -0.60100 D6 2.91386 0.00000 0.00000 0.00017 0.00017 2.91404 D7 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D8 2.17121 0.00000 0.00000 -0.00051 -0.00051 2.17070 D9 -2.09613 0.00000 0.00000 -0.00056 -0.00056 -2.09669 D10 -2.17013 0.00000 0.00000 -0.00057 -0.00057 -2.17070 D11 0.00053 0.00000 0.00000 -0.00052 -0.00052 0.00000 D12 2.01637 0.00000 0.00000 -0.00057 -0.00057 2.01580 D13 2.09726 0.00000 0.00000 -0.00057 -0.00057 2.09669 D14 -2.01526 0.00000 0.00000 -0.00053 -0.00053 -2.01580 D15 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D16 -1.13040 0.00001 0.00000 0.00025 0.00025 -1.13015 D17 -3.07198 0.00000 0.00000 0.00004 0.00004 -3.07194 D18 0.60092 0.00000 0.00000 0.00007 0.00007 0.60100 D19 1.63761 0.00001 0.00000 0.00039 0.00039 1.63801 D20 -0.30397 0.00000 0.00000 0.00018 0.00018 -0.30379 D21 -2.91425 0.00000 0.00000 0.00022 0.00022 -2.91404 D22 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D23 2.09729 0.00000 0.00000 -0.00060 -0.00060 2.09669 D24 -2.17009 0.00000 0.00000 -0.00061 -0.00061 -2.17070 D25 2.17122 0.00000 0.00000 -0.00052 -0.00052 2.17070 D26 -2.01523 0.00000 0.00000 -0.00057 -0.00057 -2.01580 D27 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D28 -2.09614 0.00000 0.00000 -0.00055 -0.00055 -2.09669 D29 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D30 2.01642 0.00000 0.00000 -0.00062 -0.00062 2.01580 D31 1.12992 -0.00001 0.00000 0.00023 0.00023 1.13015 D32 -1.63798 -0.00001 0.00000 -0.00003 -0.00003 -1.63801 D33 -0.60132 0.00000 0.00000 0.00032 0.00032 -0.60100 D34 2.91397 0.00000 0.00000 0.00007 0.00007 2.91404 D35 3.07162 0.00000 0.00000 0.00032 0.00032 3.07194 D36 0.30372 0.00000 0.00000 0.00007 0.00007 0.30379 D37 -1.13045 0.00001 0.00000 0.00030 0.00030 -1.13015 D38 -3.07203 0.00000 0.00000 0.00009 0.00009 -3.07194 D39 0.60097 0.00000 0.00000 0.00003 0.00003 0.60100 D40 1.63745 0.00001 0.00000 0.00056 0.00056 1.63801 D41 -0.30413 0.00000 0.00000 0.00034 0.00034 -0.30379 D42 -2.91431 0.00000 0.00000 0.00028 0.00028 -2.91404 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-2.322512D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1398 3.0251 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0885 1.098 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0868 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.54 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 1.07 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 1.5481 2.9687 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.098 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 1.0997 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 1.5943 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0997 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.098 1.0885 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 1.3335 1.54 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.07 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0743 1.0885 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3885 86.2448 112.672 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.636 121.6516 109.7421 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.854 121.8702 109.7813 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0767 110.303 109.6058 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.395 73.6732 108.1899 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6851 116.4777 106.6601 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6806 118.9817 125.2868 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4507 121.5497 115.7269 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4507 119.2845 118.9817 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3849 112.672 80.6954 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6423 109.7421 121.8702 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8506 109.7813 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0625 109.6058 113.4871 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4035 108.1899 76.5353 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.687 106.6601 116.4777 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3859 111.06 88.6182 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3978 108.1899 69.3911 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0695 109.6058 111.9938 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8553 116.3444 121.8702 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.637 104.7214 121.6516 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6866 106.6601 116.4777 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6814 119.9213 118.9817 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4496 121.0963 120.5092 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.449 118.9817 120.5092 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3843 80.6511 112.672 -DE/DX = 0.0 ! ! A26 A(1,6,10) 101.0633 113.4341 109.6058 -DE/DX = 0.0 ! ! A27 A(1,6,11) 91.4091 76.6327 108.1899 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.6413 121.8702 109.7421 -DE/DX = 0.0 ! ! A29 A(5,6,11) 118.8491 121.6516 109.7813 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6867 116.4777 106.6601 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7377 68.512 86.3 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8575 -106.5205 -94.4963 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9994 -179.8937 -151.2698 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4041 5.0739 27.934 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4529 0.3841 -34.3482 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9519 -174.6483 144.8556 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0316 -2.5053 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 124.4011 118.2818 122.5068 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -120.0994 -128.3611 -121.5557 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3394 -124.9466 -122.5068 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 0.0301 -4.1596 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 115.5296 109.1976 115.9374 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1643 122.2863 121.5557 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -115.4662 -116.9266 -115.9374 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 0.0333 -3.5695 0.0 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.767 -77.42 -68.4929 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0114 160.1498 179.5641 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4304 43.2282 -0.7137 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8282 97.7267 112.3271 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4162 -24.7035 0.3841 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9744 -141.6251 -179.8937 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0311 -7.2786 -2.6805 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1656 121.5557 122.3023 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3369 -122.5068 -126.485 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4016 115.2283 118.1281 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4639 -115.9374 -116.889 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0336 0.0 -5.6764 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0999 -128.8343 -128.5546 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0346 0.0 -3.5717 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5321 115.9374 107.6409 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7397 92.331 64.9427 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8491 -87.9902 -115.0573 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.453 -31.9993 0.3841 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9582 147.6796 -179.6159 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9909 -149.4437 -179.8937 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4021 30.2351 0.1063 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7701 -68.0766 -77.42 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -176.0145 -179.9303 160.1498 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 34.4331 -0.2081 43.2282 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8189 112.2378 102.58 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -17.4256 0.3841 -19.8502 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -166.9779 -179.8937 -136.7718 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788865 -0.595774 -0.454003 2 6 0 -1.198572 0.169446 -1.528711 3 6 0 -0.315552 0.570143 -2.512614 4 6 0 1.034102 1.862816 -1.470386 5 6 0 0.554927 1.847935 -0.174795 6 6 0 0.561517 0.696220 0.588016 7 1 0 -1.488315 -0.834782 0.325089 8 1 0 -2.107305 0.735417 -1.417108 9 1 0 -0.130482 2.627576 0.109712 10 1 0 0.122618 0.705784 1.568122 11 1 0 1.367733 -0.002860 0.464249 12 1 0 -0.015979 -1.326870 -0.602831 13 1 0 -0.654973 1.217668 -3.299278 14 1 0 0.486835 -0.088666 -2.788586 15 1 0 1.869706 1.236074 -1.721321 16 1 0 0.954249 2.759567 -2.055876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.412730 1.381429 0.000000 4 C 3.225044 2.802809 2.139816 0.000000 5 C 2.802757 2.779420 2.802836 1.381444 0.000000 6 C 2.139762 2.802845 3.224757 2.412737 1.381438 7 H 1.073936 2.128145 3.376647 4.106501 3.409060 8 H 2.106638 1.076371 2.106615 3.338009 3.141420 9 H 3.337848 3.141282 3.338245 2.106614 1.076369 10 H 2.571739 3.409337 4.106434 3.376693 2.128182 11 H 2.417778 3.253845 3.467492 2.708296 2.120018 12 H 1.074246 2.120081 2.708445 3.468345 3.254003 13 H 3.376698 2.128186 1.073935 2.571776 3.409324 14 H 2.708293 2.120025 1.074251 2.417733 3.253762 15 H 3.468395 3.254094 2.417636 1.074247 2.120085 16 H 4.106429 3.408999 2.571884 1.073936 2.128144 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338363 2.425680 0.000000 9 H 2.106602 3.725321 3.133572 0.000000 10 H 1.073933 2.552171 3.726262 2.425759 0.000000 11 H 1.074252 2.977998 4.020006 3.047875 1.808597 12 H 2.417542 1.808580 3.047904 4.019760 2.977235 13 H 4.106435 4.247711 2.425778 3.726143 4.955629 14 H 3.467429 3.762031 3.047889 4.019849 4.443502 15 H 2.708476 4.444384 4.019928 3.047903 3.762175 16 H 3.376656 4.955246 3.725362 2.425662 4.247705 11 12 13 14 15 11 H 0.000000 12 H 2.192332 0.000000 13 H 4.443553 3.762155 0.000000 14 H 3.371095 2.561932 1.808601 0.000000 15 H 2.561963 3.372760 2.977296 2.192333 0.000000 16 H 3.762048 4.444283 2.552077 2.977881 1.808596 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 -1.070271 -1.206108 -0.178113 2 6 0 -1.389722 0.000500 0.413890 3 6 0 -1.069499 1.206622 -0.178625 4 6 0 1.070317 1.206108 -0.178100 5 6 0 1.389698 -0.000497 0.413919 6 6 0 1.069491 -1.206629 -0.178604 7 1 0 -1.276703 -2.123386 0.340853 8 1 0 -1.566887 0.000787 1.475580 9 1 0 1.566685 -0.000786 1.475637 10 1 0 1.275467 -2.124318 0.339807 11 1 0 1.095643 -1.280925 -1.249965 12 1 0 -1.096689 -1.281014 -1.249418 13 1 0 -1.275472 2.124324 0.339770 14 1 0 -1.095531 1.280918 -1.249987 15 1 0 1.096802 1.281037 -1.249404 16 1 0 1.276605 2.123387 0.340922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350197 3.7592436 2.3804244 ********************************************************************** 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 -- -11.15088 -1.09240 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66474 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52289 -0.50443 -0.48522 Alpha occ. eigenvalues -- -0.47661 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17073 0.26437 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31837 0.34071 0.35698 0.37637 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43030 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84105 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00487 1.01013 1.07038 Alpha virt. eigenvalues -- 1.08308 1.09474 1.12986 1.16183 1.18652 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31745 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37357 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46674 1.47397 1.61232 1.78590 Alpha virt. eigenvalues -- 1.84860 1.86668 1.97393 2.11077 2.63477 Alpha virt. eigenvalues -- 2.69587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342221 0.439212 -0.105823 -0.020017 -0.033016 0.081189 2 C 0.439212 5.282037 0.439244 -0.033011 -0.086081 -0.033013 3 C -0.105823 0.439244 5.342203 0.081142 -0.033012 -0.020020 4 C -0.020017 -0.033011 0.081142 5.342228 0.439246 -0.105822 5 C -0.033016 -0.086081 -0.033012 0.439246 5.282029 0.439209 6 C 0.081189 -0.033013 -0.020020 -0.105822 0.439209 5.342212 7 H 0.392460 -0.044230 0.003248 0.000120 0.000417 -0.009498 8 H -0.043471 0.407761 -0.043474 0.000474 -0.000293 0.000475 9 H 0.000474 -0.000293 0.000476 -0.043475 0.407761 -0.043478 10 H -0.009507 0.000417 0.000121 0.003247 -0.044221 0.392457 11 H -0.016287 -0.000075 0.000333 0.000910 -0.054311 0.395187 12 H 0.395185 -0.054297 0.000909 0.000332 -0.000075 -0.016290 13 H 0.003247 -0.044221 0.392457 -0.009504 0.000417 0.000121 14 H 0.000910 -0.054310 0.395191 -0.016286 -0.000076 0.000333 15 H 0.000332 -0.000075 -0.016284 0.395185 -0.054296 0.000908 16 H 0.000120 0.000417 -0.009498 0.392460 -0.044230 0.003248 7 8 9 10 11 12 1 C 0.392460 -0.043471 0.000474 -0.009507 -0.016287 0.395185 2 C -0.044230 0.407761 -0.000293 0.000417 -0.000075 -0.054297 3 C 0.003248 -0.043474 0.000476 0.000121 0.000333 0.000909 4 C 0.000120 0.000474 -0.043475 0.003247 0.000910 0.000332 5 C 0.000417 -0.000293 0.407761 -0.044221 -0.054311 -0.000075 6 C -0.009498 0.000475 -0.043478 0.392457 0.395187 -0.016290 7 H 0.468348 -0.002370 -0.000007 -0.000081 0.000227 -0.023485 8 H -0.002370 0.469757 0.000042 -0.000007 -0.000006 0.002374 9 H -0.000007 0.000042 0.469766 -0.002370 0.002375 -0.000006 10 H -0.000081 -0.000007 -0.002370 0.468326 -0.023482 0.000226 11 H 0.000227 -0.000006 0.002375 -0.023482 0.477443 -0.001576 12 H -0.023485 0.002374 -0.000006 0.000226 -0.001576 0.477418 13 H -0.000059 -0.002369 -0.000007 -0.000001 -0.000004 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000004 -0.000069 0.001745 15 H -0.000004 -0.000006 0.002374 -0.000029 0.001745 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000059 -0.000029 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000332 0.000120 2 C -0.044221 -0.054310 -0.000075 0.000417 3 C 0.392457 0.395191 -0.016284 -0.009498 4 C -0.009504 -0.016286 0.395185 0.392460 5 C 0.000417 -0.000076 -0.054296 -0.044230 6 C 0.000121 0.000333 0.000908 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000001 -0.000004 -0.000029 -0.000059 11 H -0.000004 -0.000069 0.001745 -0.000029 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468326 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477435 -0.001576 0.000227 15 H 0.000226 -0.001576 0.477414 -0.023484 16 H -0.000081 0.000227 -0.023484 0.468341 Mulliken atomic charges: 1 1 C -0.427228 2 C -0.219483 3 C -0.427212 4 C -0.427230 5 C -0.219469 6 C -0.427217 7 H 0.214944 8 H 0.208747 9 H 0.208745 10 H 0.214966 11 H 0.217619 12 H 0.217642 13 H 0.214963 14 H 0.217623 15 H 0.217639 16 H 0.214951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005358 2 C -0.010736 3 C 0.005375 4 C 0.005359 5 C -0.010724 6 C 0.005368 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064373 2 C -0.168958 3 C 0.064426 4 C 0.064355 5 C -0.168965 6 C 0.064456 7 H 0.004912 8 H 0.022901 9 H 0.022898 10 H 0.004946 11 H 0.003674 12 H 0.003701 13 H 0.004957 14 H 0.003686 15 H 0.003709 16 H 0.004930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072985 2 C -0.146057 3 C 0.073069 4 C 0.072993 5 C -0.146066 6 C 0.073076 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8250 YY= -35.7150 ZZ= -36.1430 XY= 0.0023 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9307 YY= 3.1793 ZZ= 2.7513 XY= 0.0023 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0006 ZZZ= -1.4128 XYY= -0.0002 XXY= -0.0008 XXZ= 2.2445 XZZ= 0.0000 YZZ= 0.0002 YYZ= 1.4213 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1290 YYYY= -307.7678 ZZZZ= -89.1419 XXXY= 0.0166 XXXZ= -0.0035 YYYX= 0.0008 YYYZ= 0.0002 ZZZX= -0.0010 ZZZY= -0.0002 XXYY= -116.4671 XXZZ= -75.9910 YYZZ= -68.2299 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= 0.0041 N-N= 2.288384611475D+02 E-N=-9.960227207521D+02 KE= 2.312138854513D+02 Exact polarizability: 63.737 0.006 74.232 -0.001 -0.001 50.336 Approx polarizability: 59.553 0.007 74.151 -0.001 -0.001 47.597 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -840.0313 -3.2547 -2.9254 -2.4747 -0.0010 -0.0009 Low frequencies --- -0.0009 155.2426 382.1270 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -840.0313 155.2426 382.1270 Red. masses -- 8.4538 2.2248 5.3935 Frc consts -- 3.5147 0.0316 0.4640 IR Inten -- 1.6240 0.0000 0.0612 Raman Activ -- 27.0111 0.1936 42.0161 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3146 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 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 11 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 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 -- 395.2734 441.8694 459.2666 Red. masses -- 4.5465 2.1412 2.1542 Frc consts -- 0.4185 0.2463 0.2677 IR Inten -- 0.0000 12.2342 0.0036 Raman Activ -- 21.0755 18.1684 1.7837 Depolar (P) -- 0.7500 0.7500 0.1190 Depolar (U) -- 0.8571 0.8571 0.2127 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 0.05 -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 -0.05 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -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 0.04 -0.05 7 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 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 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.13 11 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 12 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.18 0.21 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 14 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.21 -0.06 15 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.13 7 8 9 A A A Frequencies -- 459.7809 494.2118 858.5540 Red. masses -- 1.7179 1.8142 1.4370 Frc consts -- 0.2140 0.2611 0.6241 IR Inten -- 2.7584 0.0411 0.1252 Raman Activ -- 0.6479 8.1954 5.1445 Depolar (P) -- 0.7498 0.1995 0.7300 Depolar (U) -- 0.8570 0.3326 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.03 0.05 0.09 -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 -0.02 0.09 0.03 0.05 -0.09 -0.02 0.00 0.03 0.01 4 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 0.03 0.01 5 6 0.03 0.00 0.12 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 -0.03 -0.05 0.08 -0.02 0.00 -0.03 0.01 7 1 0.03 0.04 0.27 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 0.13 0.00 -0.10 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 0.13 0.00 0.10 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 0.38 -0.03 -0.13 11 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 12 1 -0.09 -0.36 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 0.00 16 1 0.03 0.04 -0.28 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.4881 872.1270 886.1296 Red. masses -- 1.2604 1.4579 1.0880 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.8571 71.9082 7.4450 Raman Activ -- 1.1307 6.2449 0.6301 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 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 11 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.02 12 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 13 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 14 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.18 0.18 -0.02 15 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 16 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.3024 1085.2806 1105.8499 Red. masses -- 1.2296 1.0422 1.8281 Frc consts -- 0.6976 0.7233 1.3172 IR Inten -- 0.0000 0.0000 2.6513 Raman Activ -- 0.7782 3.8304 7.1570 Depolar (P) -- 0.7500 0.7500 0.0472 Depolar (U) -- 0.8571 0.8571 0.0902 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 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 11 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 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 -0.15 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 -- 1119.3363 1131.1548 1160.7533 Red. masses -- 1.0766 1.9132 1.2592 Frc consts -- 0.7947 1.4423 0.9996 IR Inten -- 0.2043 26.4561 0.1526 Raman Activ -- 0.0001 0.1137 19.2699 Depolar (P) -- 0.7477 0.7500 0.3206 Depolar (U) -- 0.8557 0.8571 0.4855 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 -0.15 -0.05 0.32 0.27 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 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 11 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.17 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 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6139 1188.2345 1198.2400 Red. masses -- 1.2209 1.2190 1.2364 Frc consts -- 0.9723 1.0140 1.0459 IR Inten -- 31.5252 0.0000 0.0000 Raman Activ -- 2.9800 5.4225 6.9388 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2594 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 -0.35 -0.07 0.02 0.03 0.06 0.02 0.33 0.05 -0.04 11 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 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 0.03 -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 -- 1218.5503 1396.5792 1403.1306 Red. masses -- 1.2708 1.4487 2.0927 Frc consts -- 1.1117 1.6648 2.4275 IR Inten -- 20.3639 3.5379 2.1033 Raman Activ -- 3.2403 7.0456 2.6170 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 0.02 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 0.02 -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 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 11 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 12 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 15 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 16 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6864 1423.6139 1583.0285 Red. masses -- 1.8756 1.3467 1.3351 Frc consts -- 2.2210 1.6081 1.9713 IR Inten -- 0.1063 0.0000 10.4120 Raman Activ -- 9.9371 8.8452 0.0176 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 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 -0.05 -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 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -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 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 11 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 12 1 0.20 -0.39 -0.06 0.02 -0.19 -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 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7656 1671.4510 1687.1019 Red. masses -- 1.1982 1.2691 1.5065 Frc consts -- 1.8068 2.0890 2.5264 IR Inten -- 0.0000 0.5776 0.0671 Raman Activ -- 9.3225 3.5413 23.4114 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 0.08 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 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 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 0.08 0.02 7 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.28 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 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.08 -0.28 11 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.10 -0.35 0.05 12 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.10 -0.35 0.05 13 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.07 0.26 14 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.09 -0.33 -0.05 15 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.09 -0.32 -0.05 16 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.07 0.26 31 32 33 A A A Frequencies -- 1687.1684 1747.5962 3302.0135 Red. masses -- 1.2404 2.8551 1.0709 Frc consts -- 2.0803 5.1375 6.8792 IR Inten -- 8.4530 0.0000 0.3703 Raman Activ -- 10.5499 22.1832 20.5808 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 0.01 -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 0.01 4 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.00 0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.01 0.15 0.32 -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 -0.53 9 1 0.00 0.01 0.04 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 0.02 0.15 0.32 -0.01 0.00 0.20 -0.05 0.22 -0.13 11 1 -0.06 0.31 -0.06 -0.01 0.30 -0.08 0.00 0.01 0.19 12 1 0.06 0.31 -0.06 -0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 -0.01 -0.16 0.34 0.01 0.00 0.20 -0.05 0.22 0.13 14 1 0.07 -0.33 -0.06 0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 -0.07 -0.33 -0.06 0.01 0.30 0.08 0.00 -0.01 0.19 16 1 0.01 -0.16 0.34 0.01 0.00 -0.20 -0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8292 3307.3210 3308.9493 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8061 6.9703 6.9380 IR Inten -- 0.0000 27.4586 31.1054 Raman Activ -- 26.9726 77.5696 2.1984 Depolar (P) -- 0.7500 0.7017 0.7500 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 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 11 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 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 0.06 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 -- 3317.4672 3324.6033 3379.7610 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9331 1.1073 0.0000 Raman Activ -- 0.2692 361.9261 23.4868 Depolar (P) -- 0.7499 0.0786 0.7500 Depolar (U) -- 0.8571 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 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 11 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 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 0.03 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8631 3396.8043 3403.6303 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5810 12.5640 40.1043 Raman Activ -- 36.0662 92.0737 97.7736 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 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 -0.31 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 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 11 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 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 0.18 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 -- 397.95664 480.08094 758.15942 X 1.00000 0.00015 0.00000 Y -0.00015 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18042 0.11424 Rotational constants (GHZ): 4.53502 3.75924 2.38042 1 imaginary frequencies ignored. Zero-point vibrational energy 398749.7 (Joules/Mol) 95.30347 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.36 549.79 568.71 635.75 660.78 (Kelvin) 661.52 711.06 1235.27 1245.24 1254.79 1274.94 1411.87 1561.47 1591.07 1610.47 1627.48 1670.06 1672.74 1709.60 1724.00 1753.22 2009.36 2018.79 2039.73 2048.26 2277.62 2301.70 2404.84 2427.36 2427.46 2514.40 4750.86 4752.03 4758.49 4760.83 4773.09 4783.36 4862.72 4868.62 4887.24 4897.06 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158449 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= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.559 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.598 8.940 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.031 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 0.257040D-56 -56.589999 -130.303288 Total V=0 0.185289D+14 13.267849 30.550352 Vib (Bot) 0.645509D-69 -69.190098 -159.316088 Vib (Bot) 1 0.130413D+01 0.115322 0.265540 Vib (Bot) 2 0.472451D+00 -0.325643 -0.749821 Vib (Bot) 3 0.452474D+00 -0.344407 -0.793025 Vib (Bot) 4 0.390644D+00 -0.408219 -0.939958 Vib (Bot) 5 0.370572D+00 -0.431128 -0.992708 Vib (Bot) 6 0.370000D+00 -0.431798 -0.994252 Vib (Bot) 7 0.334261D+00 -0.475915 -1.095835 Vib (V=0) 0.465318D+01 0.667750 1.537551 Vib (V=0) 1 0.189670D+01 0.277998 0.640115 Vib (V=0) 2 0.118790D+01 0.074781 0.172189 Vib (V=0) 3 0.117434D+01 0.069793 0.160705 Vib (V=0) 4 0.113451D+01 0.054808 0.126201 Vib (V=0) 5 0.112235D+01 0.050130 0.115427 Vib (V=0) 6 0.112201D+01 0.049998 0.115124 Vib (V=0) 7 0.110144D+01 0.041961 0.096618 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136239D+06 5.134302 11.822167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001427 -0.000007402 0.000005408 2 6 -0.000004057 -0.000002964 -0.000006334 3 6 -0.000011548 -0.000003617 -0.000014631 4 6 0.000006625 0.000013374 0.000005153 5 6 0.000000277 0.000009367 -0.000008441 6 6 0.000000109 -0.000003712 0.000014937 7 1 0.000000520 -0.000003430 0.000000110 8 1 -0.000001062 -0.000002081 -0.000001545 9 1 0.000004309 0.000004997 0.000003123 10 1 0.000003444 0.000004145 0.000003012 11 1 -0.000003306 -0.000005077 0.000002580 12 1 0.000001584 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 16:46:33 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=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=1/1,2,3; 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=4,11=1,18=20,30=1/3; 99//99; Structure from the checkpoint file: E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Boat\RSG_OptandFreq_Boat_QST3_Attempt4.chk -------- Reactant -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7888651838,-0.5957737508,-0.4540027182 C,0,-1.1985724386,0.1694461399,-1.528711325 C,0,-0.3155524634,0.5701425929,-2.5126144602 C,0,1.0341019006,1.8628156093,-1.4703860632 C,0,0.5549270582,1.8479353886,-0.1747946972 C,0,0.5615166592,0.6962201156,0.5880159953 H,0,-1.4883152559,-0.8347816211,0.3250890315 H,0,-2.1073048414,0.7354174526,-1.4171077656 H,0,-0.1304822313,2.6275762867,0.1097118057 H,0,0.1226175626,0.7057838454,1.56812178 H,0,1.3677333066,-0.0028600814,0.4642489488 H,0,-0.0159790323,-1.3268696292,-0.6028310482 H,0,-0.6549725827,1.2176683889,-3.2992781264 H,0,0.4868347878,-0.0886658537,-2.788586335 H,0,1.8697061808,1.2360743526,-1.7213211815 H,0,0.9542494336,2.7595672736,-2.055876091 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1398 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 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) 1.3814 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0739 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3885 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.636 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.854 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0767 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.395 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6851 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6806 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4507 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4507 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3849 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6423 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8506 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0625 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.4035 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.687 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3859 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3978 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0695 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8553 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.637 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6866 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6814 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4496 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.449 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3843 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 101.0633 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 91.4091 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 119.6413 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 118.8491 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6867 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7377 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8575 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9994 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4041 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4529 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9519 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0316 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 124.4011 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -120.0994 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3394 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 0.0301 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 115.5296 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1643 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -115.4662 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 0.0333 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.767 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0114 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4304 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8282 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4162 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9744 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0311 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1656 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3369 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.4016 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4639 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0336 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.0999 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0346 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5321 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7397 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8491 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.453 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9582 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9909 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4021 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7701 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) -176.0145 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) 34.4331 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8189 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -17.4256 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -166.9779 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 -0.788865 -0.595774 -0.454003 2 6 0 -1.198572 0.169446 -1.528711 3 6 0 -0.315552 0.570143 -2.512614 4 6 0 1.034102 1.862816 -1.470386 5 6 0 0.554927 1.847935 -0.174795 6 6 0 0.561517 0.696220 0.588016 7 1 0 -1.488315 -0.834782 0.325089 8 1 0 -2.107305 0.735417 -1.417108 9 1 0 -0.130482 2.627576 0.109712 10 1 0 0.122618 0.705784 1.568122 11 1 0 1.367733 -0.002860 0.464249 12 1 0 -0.015979 -1.326870 -0.602831 13 1 0 -0.654973 1.217668 -3.299278 14 1 0 0.486835 -0.088666 -2.788586 15 1 0 1.869706 1.236074 -1.721321 16 1 0 0.954249 2.759567 -2.055876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381456 0.000000 3 C 2.412730 1.381429 0.000000 4 C 3.225044 2.802809 2.139816 0.000000 5 C 2.802757 2.779420 2.802836 1.381444 0.000000 6 C 2.139762 2.802845 3.224757 2.412737 1.381438 7 H 1.073936 2.128145 3.376647 4.106501 3.409060 8 H 2.106638 1.076371 2.106615 3.338009 3.141420 9 H 3.337848 3.141282 3.338245 2.106614 1.076369 10 H 2.571739 3.409337 4.106434 3.376693 2.128182 11 H 2.417778 3.253845 3.467492 2.708296 2.120018 12 H 1.074246 2.120081 2.708445 3.468345 3.254003 13 H 3.376698 2.128186 1.073935 2.571776 3.409324 14 H 2.708293 2.120025 1.074251 2.417733 3.253762 15 H 3.468395 3.254094 2.417636 1.074247 2.120085 16 H 4.106429 3.408999 2.571884 1.073936 2.128144 6 7 8 9 10 6 C 0.000000 7 H 2.571946 0.000000 8 H 3.338363 2.425680 0.000000 9 H 2.106602 3.725321 3.133572 0.000000 10 H 1.073933 2.552171 3.726262 2.425759 0.000000 11 H 1.074252 2.977998 4.020006 3.047875 1.808597 12 H 2.417542 1.808580 3.047904 4.019760 2.977235 13 H 4.106435 4.247711 2.425778 3.726143 4.955629 14 H 3.467429 3.762031 3.047889 4.019849 4.443502 15 H 2.708476 4.444384 4.019928 3.047903 3.762175 16 H 3.376656 4.955246 3.725362 2.425662 4.247705 11 12 13 14 15 11 H 0.000000 12 H 2.192332 0.000000 13 H 4.443553 3.762155 0.000000 14 H 3.371095 2.561932 1.808601 0.000000 15 H 2.561963 3.372760 2.977296 2.192333 0.000000 16 H 3.762048 4.444283 2.552077 2.977881 1.808596 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 -1.070271 -1.206108 -0.178113 2 6 0 -1.389722 0.000500 0.413890 3 6 0 -1.069499 1.206622 -0.178625 4 6 0 1.070317 1.206108 -0.178100 5 6 0 1.389698 -0.000497 0.413919 6 6 0 1.069491 -1.206629 -0.178604 7 1 0 -1.276703 -2.123386 0.340853 8 1 0 -1.566887 0.000787 1.475580 9 1 0 1.566685 -0.000786 1.475637 10 1 0 1.275467 -2.124318 0.339807 11 1 0 1.095643 -1.280925 -1.249965 12 1 0 -1.096689 -1.281014 -1.249418 13 1 0 -1.275472 2.124324 0.339770 14 1 0 -1.095531 1.280918 -1.249987 15 1 0 1.096802 1.281037 -1.249404 16 1 0 1.276605 2.123387 0.340922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350197 3.7592436 2.3804244 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8384611475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: E:\3rd_Year_Comp_Labs_Mod3\Cope Rearrangement\Boat\RSG_OptandFreq_Boat_QST3_Attempt4.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.602802467 A.U. after 1 cycles Convg = 0.4499D-09 -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=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 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= 8.22D-03 6.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-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 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.24D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-14 3.55D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-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= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.44D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.59D-12 4.91D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.15088 -1.09240 -1.03909 -0.94469 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72505 -0.66474 -0.62739 -0.61204 Alpha occ. eigenvalues -- -0.56347 -0.54065 -0.52289 -0.50443 -0.48522 Alpha occ. eigenvalues -- -0.47661 -0.31352 -0.29212 Alpha virt. eigenvalues -- 0.14561 0.17073 0.26437 0.28741 0.30576 Alpha virt. eigenvalues -- 0.31837 0.34071 0.35698 0.37637 0.38689 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43030 0.48104 0.53551 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84105 0.87176 0.96817 Alpha virt. eigenvalues -- 0.96902 0.98630 1.00487 1.01013 1.07038 Alpha virt. eigenvalues -- 1.08308 1.09474 1.12986 1.16183 1.18652 Alpha virt. eigenvalues -- 1.25693 1.25782 1.31745 1.32584 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37296 1.37357 1.40833 1.41337 Alpha virt. eigenvalues -- 1.43862 1.46674 1.47397 1.61232 1.78590 Alpha virt. eigenvalues -- 1.84860 1.86668 1.97393 2.11077 2.63477 Alpha virt. eigenvalues -- 2.69587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342221 0.439212 -0.105823 -0.020017 -0.033016 0.081189 2 C 0.439212 5.282037 0.439244 -0.033011 -0.086081 -0.033013 3 C -0.105823 0.439244 5.342203 0.081142 -0.033012 -0.020020 4 C -0.020017 -0.033011 0.081142 5.342228 0.439246 -0.105822 5 C -0.033016 -0.086081 -0.033012 0.439246 5.282029 0.439209 6 C 0.081189 -0.033013 -0.020020 -0.105822 0.439209 5.342212 7 H 0.392460 -0.044230 0.003248 0.000120 0.000417 -0.009498 8 H -0.043471 0.407761 -0.043474 0.000474 -0.000293 0.000475 9 H 0.000474 -0.000293 0.000476 -0.043475 0.407761 -0.043478 10 H -0.009507 0.000417 0.000121 0.003247 -0.044221 0.392457 11 H -0.016287 -0.000075 0.000333 0.000910 -0.054311 0.395187 12 H 0.395185 -0.054297 0.000909 0.000332 -0.000075 -0.016290 13 H 0.003247 -0.044221 0.392457 -0.009504 0.000417 0.000121 14 H 0.000910 -0.054310 0.395191 -0.016286 -0.000076 0.000333 15 H 0.000332 -0.000075 -0.016284 0.395185 -0.054296 0.000908 16 H 0.000120 0.000417 -0.009498 0.392460 -0.044230 0.003248 7 8 9 10 11 12 1 C 0.392460 -0.043471 0.000474 -0.009507 -0.016287 0.395185 2 C -0.044230 0.407761 -0.000293 0.000417 -0.000075 -0.054297 3 C 0.003248 -0.043474 0.000476 0.000121 0.000333 0.000909 4 C 0.000120 0.000474 -0.043475 0.003247 0.000910 0.000332 5 C 0.000417 -0.000293 0.407761 -0.044221 -0.054311 -0.000075 6 C -0.009498 0.000475 -0.043478 0.392457 0.395187 -0.016290 7 H 0.468348 -0.002370 -0.000007 -0.000081 0.000227 -0.023485 8 H -0.002370 0.469757 0.000042 -0.000007 -0.000006 0.002374 9 H -0.000007 0.000042 0.469766 -0.002370 0.002375 -0.000006 10 H -0.000081 -0.000007 -0.002370 0.468326 -0.023482 0.000226 11 H 0.000227 -0.000006 0.002375 -0.023482 0.477443 -0.001576 12 H -0.023485 0.002374 -0.000006 0.000226 -0.001576 0.477418 13 H -0.000059 -0.002369 -0.000007 -0.000001 -0.000004 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000004 -0.000069 0.001745 15 H -0.000004 -0.000006 0.002374 -0.000029 0.001745 -0.000069 16 H -0.000001 -0.000007 -0.002370 -0.000059 -0.000029 -0.000004 13 14 15 16 1 C 0.003247 0.000910 0.000332 0.000120 2 C -0.044221 -0.054310 -0.000075 0.000417 3 C 0.392457 0.395191 -0.016284 -0.009498 4 C -0.009504 -0.016286 0.395185 0.392460 5 C 0.000417 -0.000076 -0.054296 -0.044230 6 C 0.000121 0.000333 0.000908 0.003248 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002369 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002370 10 H -0.000001 -0.000004 -0.000029 -0.000059 11 H -0.000004 -0.000069 0.001745 -0.000029 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468326 -0.023482 0.000226 -0.000081 14 H -0.023482 0.477435 -0.001576 0.000227 15 H 0.000226 -0.001576 0.477414 -0.023484 16 H -0.000081 0.000227 -0.023484 0.468341 Mulliken atomic charges: 1 1 C -0.427228 2 C -0.219483 3 C -0.427212 4 C -0.427230 5 C -0.219469 6 C -0.427217 7 H 0.214944 8 H 0.208747 9 H 0.208745 10 H 0.214966 11 H 0.217619 12 H 0.217642 13 H 0.214963 14 H 0.217623 15 H 0.217639 16 H 0.214951 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005358 2 C -0.010736 3 C 0.005375 4 C 0.005359 5 C -0.010724 6 C 0.005368 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064373 2 C -0.168958 3 C 0.064426 4 C 0.064355 5 C -0.168965 6 C 0.064456 7 H 0.004912 8 H 0.022901 9 H 0.022898 10 H 0.004946 11 H 0.003674 12 H 0.003701 13 H 0.004957 14 H 0.003686 15 H 0.003709 16 H 0.004930 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072985 2 C -0.146057 3 C 0.073069 4 C 0.072993 5 C -0.146066 6 C 0.073076 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7560 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8250 YY= -35.7150 ZZ= -36.1430 XY= 0.0023 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9307 YY= 3.1793 ZZ= 2.7513 XY= 0.0023 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0009 YYY= 0.0006 ZZZ= -1.4128 XYY= -0.0002 XXY= -0.0008 XXZ= 2.2445 XZZ= 0.0000 YZZ= 0.0002 YYZ= 1.4213 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1290 YYYY= -307.7678 ZZZZ= -89.1419 XXXY= 0.0166 XXXZ= -0.0035 YYYX= 0.0008 YYYZ= 0.0002 ZZZX= -0.0010 ZZZY= -0.0002 XXYY= -116.4671 XXZZ= -75.9910 YYZZ= -68.2299 XXYZ= -0.0003 YYXZ= -0.0003 ZZXY= 0.0041 N-N= 2.288384611475D+02 E-N=-9.960227207658D+02 KE= 2.312138854520D+02 Exact polarizability: 63.737 0.006 74.232 -0.001 -0.001 50.336 Approx polarizability: 59.553 0.007 74.151 -0.001 -0.001 47.597 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 --- -840.0313 -3.2546 -2.9253 -2.4746 0.0002 0.0003 Low frequencies --- 0.0004 155.2426 382.1270 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -840.0313 155.2426 382.1270 Red. masses -- 8.4538 2.2248 5.3935 Frc consts -- 3.5147 0.0316 0.4640 IR Inten -- 1.6240 0.0000 0.0612 Raman Activ -- 27.0111 0.1936 42.0161 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3146 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 -0.02 0.01 -0.03 0.05 -0.04 -0.33 -0.28 0.02 0.01 11 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 -0.08 0.00 0.00 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 -- 395.2734 441.8694 459.2666 Red. masses -- 4.5465 2.1412 2.1542 Frc consts -- 0.4185 0.2463 0.2677 IR Inten -- 0.0000 12.2342 0.0036 Raman Activ -- 21.0755 18.1684 1.7837 Depolar (P) -- 0.7500 0.7500 0.1190 Depolar (U) -- 0.8571 0.8571 0.2127 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 0.05 -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 -0.05 -0.05 4 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.04 -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 0.04 -0.05 7 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.14 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.47 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 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.13 11 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.20 -0.06 12 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.18 0.21 -0.06 13 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.14 14 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.21 -0.06 15 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.20 -0.06 16 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.13 7 8 9 A A A Frequencies -- 459.7809 494.2118 858.5540 Red. masses -- 1.7179 1.8142 1.4370 Frc consts -- 0.2140 0.2611 0.6241 IR Inten -- 2.7584 0.0411 0.1252 Raman Activ -- 0.6479 8.1954 5.1445 Depolar (P) -- 0.7498 0.1995 0.7300 Depolar (U) -- 0.8570 0.3326 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.03 0.05 0.09 -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 -0.02 0.09 0.03 0.05 -0.09 -0.02 0.00 0.03 0.01 4 6 -0.01 -0.09 -0.03 -0.05 -0.09 -0.02 0.00 0.03 0.01 5 6 0.03 0.00 0.12 0.10 0.00 0.08 -0.13 0.00 0.00 6 6 -0.01 0.09 -0.03 -0.05 0.08 -0.02 0.00 -0.03 0.01 7 1 0.03 0.04 0.27 -0.01 -0.03 -0.25 -0.38 -0.03 -0.13 8 1 0.13 0.00 -0.10 -0.31 0.00 0.04 -0.23 0.00 -0.07 9 1 0.13 0.00 0.10 0.31 0.00 0.04 0.23 0.00 -0.07 10 1 0.03 -0.04 -0.28 0.01 -0.03 -0.25 0.38 -0.03 -0.13 11 1 -0.09 0.36 -0.05 -0.12 0.32 -0.04 -0.21 0.08 0.00 12 1 -0.09 -0.36 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 0.00 16 1 0.03 0.04 -0.28 0.01 0.03 -0.25 0.38 0.03 -0.13 10 11 12 A A A Frequencies -- 865.4881 872.1270 886.1296 Red. masses -- 1.2604 1.4579 1.0880 Frc consts -- 0.5563 0.6533 0.5034 IR Inten -- 15.8571 71.9082 7.4450 Raman Activ -- 1.1307 6.2449 0.6301 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 -0.03 -0.03 0.02 0.01 -0.02 0.03 2 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 3 6 0.04 -0.03 0.03 -0.03 0.03 0.02 -0.01 -0.02 -0.03 4 6 -0.04 -0.03 0.03 -0.03 -0.03 -0.02 0.01 -0.02 -0.03 5 6 0.00 0.06 0.00 0.13 0.00 0.00 0.00 0.01 0.00 6 6 0.04 -0.03 -0.03 -0.03 0.03 -0.02 -0.01 -0.02 0.03 7 1 -0.29 0.06 0.04 -0.38 0.01 -0.04 -0.37 -0.07 -0.20 8 1 0.00 0.06 0.00 -0.39 0.00 -0.09 0.00 0.09 0.00 9 1 0.00 0.06 0.00 -0.39 0.00 0.09 0.00 0.09 0.00 10 1 0.29 0.06 0.04 -0.38 -0.01 0.04 0.37 -0.07 -0.20 11 1 0.37 -0.12 -0.03 0.13 -0.02 -0.02 -0.18 0.18 0.02 12 1 -0.37 -0.12 -0.03 0.12 0.02 0.02 0.18 0.18 0.01 13 1 0.29 0.06 -0.04 -0.38 -0.01 -0.04 0.37 -0.07 0.20 14 1 0.37 -0.12 0.03 0.13 -0.02 0.02 -0.18 0.18 -0.02 15 1 -0.37 -0.12 0.03 0.12 0.02 -0.02 0.18 0.18 -0.01 16 1 -0.29 0.06 -0.04 -0.38 0.01 0.04 -0.37 -0.07 0.20 13 14 15 A A A Frequencies -- 981.3024 1085.2806 1105.8499 Red. masses -- 1.2296 1.0422 1.8281 Frc consts -- 0.6976 0.7233 1.3172 IR Inten -- 0.0000 0.0000 2.6513 Raman Activ -- 0.7782 3.8304 7.1570 Depolar (P) -- 0.7500 0.7500 0.0472 Depolar (U) -- 0.8571 0.8571 0.0902 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 0.11 0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 11 1 0.27 -0.20 -0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 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 -0.15 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 -- 1119.3363 1131.1548 1160.7533 Red. masses -- 1.0766 1.9132 1.2592 Frc consts -- 0.7947 1.4423 0.9996 IR Inten -- 0.2043 26.4561 0.1526 Raman Activ -- 0.0001 0.1137 19.2699 Depolar (P) -- 0.7477 0.7500 0.3206 Depolar (U) -- 0.8557 0.8571 0.4855 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 -0.15 -0.05 0.32 0.27 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 -0.19 -0.17 -0.15 -0.05 -0.32 -0.27 -0.36 -0.20 -0.10 11 1 0.25 0.25 0.01 -0.17 0.08 -0.01 -0.24 0.03 -0.01 12 1 -0.25 0.25 0.01 -0.17 -0.08 0.01 0.24 0.03 -0.01 13 1 -0.19 -0.17 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 -0.17 -0.08 -0.01 -0.24 -0.03 -0.01 16 1 0.19 -0.17 0.15 -0.05 0.32 -0.27 -0.36 0.20 -0.10 19 20 21 A A A Frequencies -- 1162.6139 1188.2345 1198.2400 Red. masses -- 1.2209 1.2190 1.2364 Frc consts -- 0.9723 1.0140 1.0459 IR Inten -- 31.5252 0.0000 0.0000 Raman Activ -- 2.9800 5.4225 6.9388 Depolar (P) -- 0.7500 0.1491 0.7500 Depolar (U) -- 0.8571 0.2594 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 -0.35 -0.07 0.02 0.03 0.06 0.02 0.33 0.05 -0.04 11 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 0.36 0.02 0.00 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 0.03 -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 -- 1218.5503 1396.5792 1403.1306 Red. masses -- 1.2708 1.4487 2.0927 Frc consts -- 1.1117 1.6648 2.4275 IR Inten -- 20.3639 3.5379 2.1033 Raman Activ -- 3.2403 7.0456 2.6170 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 0.02 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 0.02 -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 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 8 1 -0.14 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 11 1 -0.45 -0.06 0.01 -0.23 -0.19 -0.05 -0.06 -0.41 -0.07 12 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 14 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 -0.06 -0.41 0.07 15 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 16 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 25 26 27 A A A Frequencies -- 1417.6863 1423.6139 1583.0285 Red. masses -- 1.8756 1.3467 1.3351 Frc consts -- 2.2210 1.6081 1.9713 IR Inten -- 0.1063 0.0000 10.4120 Raman Activ -- 9.9371 8.8452 0.0176 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 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 -0.05 -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 -0.08 -0.02 -0.04 0.06 0.02 -0.01 -0.03 4 6 -0.01 0.01 -0.08 -0.02 0.04 -0.05 -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 -0.08 0.02 0.04 0.06 0.02 -0.01 0.03 7 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 11 1 -0.20 -0.39 -0.06 0.03 0.20 0.05 0.01 -0.15 0.03 12 1 0.20 -0.39 -0.06 0.02 -0.19 -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 0.39 -0.06 -0.03 -0.20 0.05 0.01 -0.15 -0.03 15 1 -0.20 0.39 -0.06 -0.02 0.19 -0.05 -0.01 -0.15 -0.03 16 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 28 29 30 A A A Frequencies -- 1599.7656 1671.4510 1687.1019 Red. masses -- 1.1982 1.2691 1.5065 Frc consts -- 1.8068 2.0890 2.5264 IR Inten -- 0.0000 0.5776 0.0671 Raman Activ -- 9.3225 3.5413 23.4113 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 0.08 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 0.07 -0.02 4 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.02 0.07 -0.02 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 0.08 0.02 7 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.08 -0.28 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 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.08 -0.28 11 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.10 -0.35 0.05 12 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.10 -0.35 0.05 13 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.06 -0.07 0.26 14 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.09 -0.33 -0.05 15 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.09 -0.32 -0.05 16 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.06 -0.07 0.26 31 32 33 A A A Frequencies -- 1687.1684 1747.5962 3302.0135 Red. masses -- 1.2404 2.8551 1.0709 Frc consts -- 2.0803 5.1375 6.8792 IR Inten -- 8.4530 0.0000 0.3703 Raman Activ -- 10.5499 22.1832 20.5808 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 0.01 -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 0.01 4 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 0.02 -0.01 5 6 0.02 0.00 0.03 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 7 1 -0.01 0.15 0.32 -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 -0.53 9 1 0.00 0.01 0.04 0.00 -0.38 0.00 0.09 0.00 0.53 10 1 0.02 0.15 0.32 -0.01 0.00 0.20 -0.05 0.22 -0.13 11 1 -0.06 0.31 -0.06 -0.01 0.30 -0.08 0.00 0.01 0.19 12 1 0.06 0.31 -0.06 -0.01 -0.30 0.08 0.00 -0.01 -0.19 13 1 -0.01 -0.16 0.34 0.01 0.00 0.20 -0.05 0.22 0.13 14 1 0.07 -0.33 -0.06 0.01 -0.30 -0.08 0.00 0.01 -0.19 15 1 -0.07 -0.33 -0.06 0.01 0.30 0.08 0.00 -0.01 0.19 16 1 0.01 -0.16 0.34 0.01 0.00 -0.20 -0.05 -0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8292 3307.3210 3308.9493 Red. masses -- 1.0590 1.0816 1.0755 Frc consts -- 6.8061 6.9703 6.9380 IR Inten -- 0.0000 27.4586 31.1054 Raman Activ -- 26.9726 77.5696 2.1984 Depolar (P) -- 0.7500 0.7017 0.7500 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 0.16 0.03 0.15 -0.09 -0.03 -0.17 0.10 8 1 0.00 0.00 0.00 -0.11 0.00 0.64 -0.07 0.00 0.41 9 1 0.00 0.00 0.00 0.11 0.00 0.64 -0.07 0.00 -0.41 10 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 11 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 0.02 0.35 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 0.06 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 -- 3317.4672 3324.6033 3379.7610 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8455 6.9317 7.5044 IR Inten -- 30.9331 1.1073 0.0000 Raman Activ -- 0.2692 361.9261 23.4868 Depolar (P) -- 0.7499 0.0786 0.7500 Depolar (U) -- 0.8571 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 0.06 -0.29 0.17 -0.05 0.26 -0.15 0.07 -0.34 0.19 11 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 0.03 0.30 12 1 0.00 -0.02 -0.36 0.00 0.02 0.36 0.00 -0.03 -0.30 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 0.03 -0.30 16 1 -0.06 -0.29 -0.17 -0.05 -0.26 -0.15 -0.07 -0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8631 3396.8043 3403.6303 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5810 12.5640 40.1043 Raman Activ -- 36.0662 92.0737 97.7736 Depolar (P) -- 0.7500 0.7500 0.6034 Depolar (U) -- 0.8571 0.8571 0.7526 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 -0.31 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 -0.07 0.33 -0.18 0.07 -0.31 0.17 -0.06 0.30 -0.17 11 1 0.00 -0.03 -0.30 0.00 0.03 0.34 0.00 -0.03 -0.34 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 0.18 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 -- 397.95664 480.08094 758.15942 X 1.00000 0.00015 0.00000 Y -0.00015 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18042 0.11424 Rotational constants (GHZ): 4.53502 3.75924 2.38042 1 imaginary frequencies ignored. Zero-point vibrational energy 398749.7 (Joules/Mol) 95.30347 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.36 549.79 568.71 635.75 660.78 (Kelvin) 661.52 711.06 1235.27 1245.24 1254.79 1274.94 1411.87 1561.47 1591.07 1610.47 1627.48 1670.06 1672.74 1709.60 1724.00 1753.22 2009.36 2018.79 2039.73 2048.26 2277.62 2301.70 2404.84 2427.36 2427.46 2514.40 4750.86 4752.03 4758.49 4760.83 4773.09 4783.36 4862.72 4868.62 4887.24 4897.06 Zero-point correction= 0.151876 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158449 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= -231.479772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.559 74.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.598 8.940 Vibration 1 0.620 1.897 2.607 Vibration 2 0.752 1.508 1.031 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 0.257040D-56 -56.589999 -130.303288 Total V=0 0.185289D+14 13.267849 30.550352 Vib (Bot) 0.645509D-69 -69.190098 -159.316088 Vib (Bot) 1 0.130413D+01 0.115322 0.265540 Vib (Bot) 2 0.472451D+00 -0.325643 -0.749821 Vib (Bot) 3 0.452474D+00 -0.344407 -0.793025 Vib (Bot) 4 0.390644D+00 -0.408219 -0.939958 Vib (Bot) 5 0.370572D+00 -0.431128 -0.992708 Vib (Bot) 6 0.370000D+00 -0.431798 -0.994252 Vib (Bot) 7 0.334261D+00 -0.475915 -1.095835 Vib (V=0) 0.465318D+01 0.667750 1.537551 Vib (V=0) 1 0.189670D+01 0.277998 0.640115 Vib (V=0) 2 0.118790D+01 0.074781 0.172189 Vib (V=0) 3 0.117434D+01 0.069793 0.160705 Vib (V=0) 4 0.113451D+01 0.054808 0.126201 Vib (V=0) 5 0.112235D+01 0.050130 0.115427 Vib (V=0) 6 0.112201D+01 0.049998 0.115124 Vib (V=0) 7 0.110144D+01 0.041961 0.096618 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136239D+06 5.134302 11.822167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001427 -0.000007402 0.000005410 2 6 -0.000004059 -0.000002967 -0.000006335 3 6 -0.000011546 -0.000003612 -0.000014630 4 6 0.000006626 0.000013376 0.000005151 5 6 0.000000275 0.000009366 -0.000008442 6 6 0.000000106 -0.000003711 0.000014938 7 1 0.000000520 -0.000003430 0.000000109 8 1 -0.000001063 -0.000002081 -0.000001545 9 1 0.000004311 0.000004997 0.000003123 10 1 0.000003445 0.000004145 0.000003012 11 1 -0.000003306 -0.000005078 0.000002579 12 1 0.000001585 -0.000001543 -0.000002116 13 1 -0.000004711 -0.000005148 -0.000001615 14 1 0.000002356 0.000003661 -0.000001721 15 1 -0.000001432 -0.000002523 -0.000000295 16 1 0.000008320 0.000001950 0.000002377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014938 RMS 0.000005556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024145 RMS 0.000004880 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03080 0.03118 0.03763 0.03993 Eigenvalues --- 0.04922 0.04997 0.05486 0.05885 0.06444 Eigenvalues --- 0.06456 0.06622 0.06645 0.06914 0.07538 Eigenvalues --- 0.08522 0.08742 0.10157 0.13076 0.13197 Eigenvalues --- 0.14245 0.16305 0.22104 0.38565 0.38612 Eigenvalues --- 0.38964 0.39088 0.39274 0.39609 0.39767 Eigenvalues --- 0.39803 0.39881 0.40184 0.40264 0.48021 Eigenvalues --- 0.48506 0.57779 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R13 R10 1 -0.55520 0.55517 0.14999 0.14998 -0.14997 R5 D6 D34 D21 D42 1 -0.14997 -0.11748 0.11746 -0.11741 0.11739 Angle between quadratic step and forces= 68.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035968 RMS(Int)= 0.00000005 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 2.61057 0.00001 0.00000 -0.00002 -0.00002 2.61055 R2 4.04356 0.00001 0.00000 0.00042 0.00042 4.04398 R3 2.02945 0.00000 0.00000 0.00000 0.00000 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61052 0.00001 0.00000 0.00003 0.00003 2.61055 R6 2.03405 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04367 0.00002 0.00000 0.00032 0.00032 4.04398 R8 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R9 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R10 2.61055 0.00001 0.00000 0.00000 0.00000 2.61055 R11 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.61054 0.00002 0.00000 0.00001 0.00001 2.61055 R14 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R15 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R16 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 A1 1.80447 0.00000 0.00000 -0.00005 -0.00005 1.80442 A2 2.08804 0.00000 0.00000 0.00006 0.00006 2.08810 A3 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A4 1.76412 0.00000 0.00000 -0.00006 -0.00006 1.76406 A5 1.59514 0.00000 0.00000 -0.00002 -0.00002 1.59512 A6 2.00163 0.00000 0.00000 0.00002 0.00002 2.00165 A7 2.12373 0.00000 0.00000 0.00006 0.00006 2.12379 A8 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A9 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A10 1.80441 0.00000 0.00000 0.00001 0.00001 1.80442 A11 2.08815 0.00000 0.00000 -0.00005 -0.00005 2.08810 A12 2.07433 0.00000 0.00000 0.00005 0.00005 2.07439 A13 1.76387 0.00001 0.00000 0.00019 0.00019 1.76406 A14 1.59529 -0.00001 0.00000 -0.00017 -0.00017 1.59512 A15 2.00167 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80442 0.00000 0.00000 -0.00001 -0.00001 1.80442 A17 1.59519 -0.00001 0.00000 -0.00007 -0.00007 1.59512 A18 1.76400 0.00001 0.00000 0.00006 0.00006 1.76406 A19 2.07442 0.00000 0.00000 -0.00003 -0.00003 2.07439 A20 2.08806 0.00000 0.00000 0.00004 0.00004 2.08810 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A22 2.12374 0.00000 0.00000 0.00005 0.00005 2.12379 A23 2.04988 0.00000 0.00000 0.00001 0.00001 2.04989 A24 2.04987 0.00000 0.00000 0.00002 0.00002 2.04989 A25 1.80440 0.00000 0.00000 0.00002 0.00002 1.80442 A26 1.76389 0.00001 0.00000 0.00017 0.00017 1.76406 A27 1.59539 -0.00001 0.00000 -0.00026 -0.00026 1.59512 A28 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A29 2.07431 0.00000 0.00000 0.00008 0.00008 2.07439 A30 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 D1 1.12989 0.00000 0.00000 0.00026 0.00026 1.13015 D2 -1.63812 0.00000 0.00000 0.00012 0.00012 -1.63801 D3 3.07177 0.00000 0.00000 0.00017 0.00017 3.07194 D4 0.30376 0.00000 0.00000 0.00003 0.00003 0.30379 D5 -0.60132 0.00000 0.00000 0.00032 0.00032 -0.60100 D6 2.91386 0.00000 0.00000 0.00017 0.00017 2.91404 D7 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D8 2.17121 0.00000 0.00000 -0.00051 -0.00051 2.17070 D9 -2.09613 0.00000 0.00000 -0.00056 -0.00056 -2.09669 D10 -2.17013 0.00000 0.00000 -0.00057 -0.00057 -2.17070 D11 0.00053 0.00000 0.00000 -0.00052 -0.00052 0.00000 D12 2.01637 0.00000 0.00000 -0.00057 -0.00057 2.01580 D13 2.09726 0.00000 0.00000 -0.00057 -0.00057 2.09669 D14 -2.01526 0.00000 0.00000 -0.00053 -0.00053 -2.01580 D15 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D16 -1.13040 0.00001 0.00000 0.00025 0.00025 -1.13015 D17 -3.07198 0.00000 0.00000 0.00004 0.00004 -3.07194 D18 0.60092 0.00000 0.00000 0.00007 0.00007 0.60100 D19 1.63761 0.00001 0.00000 0.00039 0.00039 1.63801 D20 -0.30397 0.00000 0.00000 0.00018 0.00018 -0.30379 D21 -2.91425 0.00000 0.00000 0.00022 0.00022 -2.91404 D22 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D23 2.09729 0.00000 0.00000 -0.00060 -0.00060 2.09669 D24 -2.17009 0.00000 0.00000 -0.00061 -0.00061 -2.17070 D25 2.17122 0.00000 0.00000 -0.00052 -0.00052 2.17070 D26 -2.01523 0.00000 0.00000 -0.00057 -0.00057 -2.01580 D27 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D28 -2.09614 0.00000 0.00000 -0.00055 -0.00055 -2.09669 D29 0.00060 0.00000 0.00000 -0.00060 -0.00060 0.00000 D30 2.01642 0.00000 0.00000 -0.00062 -0.00062 2.01580 D31 1.12992 -0.00001 0.00000 0.00023 0.00023 1.13015 D32 -1.63798 -0.00001 0.00000 -0.00003 -0.00003 -1.63801 D33 -0.60132 0.00000 0.00000 0.00032 0.00032 -0.60100 D34 2.91397 0.00000 0.00000 0.00007 0.00007 2.91404 D35 3.07162 0.00000 0.00000 0.00032 0.00032 3.07194 D36 0.30372 0.00000 0.00000 0.00007 0.00007 0.30379 D37 -1.13045 0.00001 0.00000 0.00030 0.00030 -1.13015 D38 -3.07203 0.00000 0.00000 0.00009 0.00009 -3.07194 D39 0.60097 0.00000 0.00000 0.00003 0.00003 0.60100 D40 1.63745 0.00001 0.00000 0.00056 0.00056 1.63801 D41 -0.30413 0.00000 0.00000 0.00034 0.00034 -0.30379 D42 -2.91431 0.00000 0.00000 0.00028 0.00028 -2.91404 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-2.322645D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1398 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1398 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0743 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3814 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3814 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0739 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3885 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.636 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.854 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0767 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.395 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6851 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6806 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4507 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4507 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3849 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6423 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8506 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0625 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.4035 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.687 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3859 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.3978 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0695 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8553 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.637 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6866 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6814 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4496 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.449 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3843 -DE/DX = 0.0 ! ! A26 A(1,6,10) 101.0633 -DE/DX = 0.0 ! ! A27 A(1,6,11) 91.4091 -DE/DX = 0.0 ! ! A28 A(5,6,10) 119.6413 -DE/DX = 0.0 ! ! A29 A(5,6,11) 118.8491 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6867 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7377 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8575 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 175.9994 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4041 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4529 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9519 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0316 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 124.4011 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -120.0994 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.3394 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 0.0301 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 115.5296 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.1643 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -115.4662 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 0.0333 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.767 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0114 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4304 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.8282 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.4162 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9744 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0311 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1656 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3369 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.4016 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.4639 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0336 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.0999 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0346 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.5321 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7397 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8491 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.453 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9582 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 175.9909 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.4021 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7701 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) -176.0145 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) 34.4331 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.8189 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -17.4256 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -166.9779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RHF|3-21G|C6H10|RG2010|08-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Reactant||0,1|C ,-0.7888651838,-0.5957737508,-0.4540027182|C,-1.1985724386,0.169446139 9,-1.528711325|C,-0.3155524634,0.5701425929,-2.5126144602|C,1.03410190 06,1.8628156093,-1.4703860632|C,0.5549270582,1.8479353886,-0.174794697 2|C,0.5615166592,0.6962201156,0.5880159953|H,-1.4883152559,-0.83478162 11,0.3250890315|H,-2.1073048414,0.7354174526,-1.4171077656|H,-0.130482 2313,2.6275762867,0.1097118057|H,0.1226175626,0.7057838454,1.56812178| H,1.3677333066,-0.0028600814,0.4642489488|H,-0.0159790323,-1.326869629 2,-0.6028310482|H,-0.6549725827,1.2176683889,-3.2992781264|H,0.4868347 878,-0.0886658537,-2.788586335|H,1.8697061808,1.2360743526,-1.72132118 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 16:46:37 2013.