Entering Link 1 = C:\G09W\l1.exe PID= 228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Cope\new\ga uche1_sp4109.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69481 -0.24604 0.5583 H 0.14624 -0.49528 1.44249 H 1.3142 -0.98093 0.08803 C 0.60513 1.00042 0.03402 C 1.08604 2.03024 1.07314 H -0.41216 1.20534 -0.22678 C 2.55019 1.73542 1.44857 H 1.01527 3.01442 0.65911 H 0.47373 1.9665 1.94824 H 2.88426 2.45095 2.17058 H 2.62108 0.75129 1.86251 C 3.43151 1.82724 0.18904 C 3.08818 2.66611 -0.81839 H 4.3149 1.22872 0.10932 H 3.70052 2.73 -1.69352 H 2.2047 3.26455 -0.73867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.54 estimate D2E/DX2 ! ! R7 R(5,8) 1.0701 estimate D2E/DX2 ! ! R8 R(5,9) 1.0699 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.0701 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9991 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0012 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9997 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.472 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4727 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4692 estimate D2E/DX2 ! ! A7 A(4,5,7) 109.4743 estimate D2E/DX2 ! ! A8 A(4,5,8) 109.4699 estimate D2E/DX2 ! ! A9 A(4,5,9) 109.4708 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4676 estimate D2E/DX2 ! ! A11 A(7,5,9) 109.4695 estimate D2E/DX2 ! ! A12 A(8,5,9) 109.4753 estimate D2E/DX2 ! ! A13 A(5,7,10) 109.4705 estimate D2E/DX2 ! ! A14 A(5,7,11) 109.474 estimate D2E/DX2 ! ! A15 A(5,7,12) 109.4696 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4707 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4718 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4707 estimate D2E/DX2 ! ! A19 A(7,12,13) 119.9948 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0036 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0016 estimate D2E/DX2 ! ! A22 A(12,13,15) 119.9987 estimate D2E/DX2 ! ! A23 A(12,13,16) 119.9991 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0023 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.987 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0119 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -120.013 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 119.9881 estimate D2E/DX2 ! ! D5 D(1,4,5,7) 59.9997 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 179.9963 estimate D2E/DX2 ! ! D7 D(1,4,5,9) -59.9998 estimate D2E/DX2 ! ! D8 D(6,4,5,7) -179.9993 estimate D2E/DX2 ! ! D9 D(6,4,5,8) -60.0027 estimate D2E/DX2 ! ! D10 D(6,4,5,9) 60.0013 estimate D2E/DX2 ! ! D11 D(4,5,7,10) -179.9981 estimate D2E/DX2 ! ! D12 D(4,5,7,11) -59.9974 estimate D2E/DX2 ! ! D13 D(4,5,7,12) 60.0026 estimate D2E/DX2 ! ! D14 D(8,5,7,10) 60.0038 estimate D2E/DX2 ! ! D15 D(8,5,7,11) -179.9955 estimate D2E/DX2 ! ! D16 D(8,5,7,12) -59.9954 estimate D2E/DX2 ! ! D17 D(9,5,7,10) -59.9979 estimate D2E/DX2 ! ! D18 D(9,5,7,11) 60.0028 estimate D2E/DX2 ! ! D19 D(9,5,7,12) -179.9971 estimate D2E/DX2 ! ! D20 D(5,7,12,13) 29.989 estimate D2E/DX2 ! ! D21 D(5,7,12,14) -150.0104 estimate D2E/DX2 ! ! D22 D(10,7,12,13) -90.0095 estimate D2E/DX2 ! ! D23 D(10,7,12,14) 89.9911 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 149.9911 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -30.0083 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.996 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.0055 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0046 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9938 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694809 -0.246038 0.558297 2 1 0 0.146242 -0.495284 1.442495 3 1 0 1.314196 -0.980931 0.088033 4 6 0 0.605125 1.000423 0.034015 5 6 0 1.086042 2.030237 1.073142 6 1 0 -0.412163 1.205341 -0.226781 7 6 0 2.550185 1.735425 1.448567 8 1 0 1.015275 3.014423 0.659113 9 1 0 0.473728 1.966496 1.948241 10 1 0 2.884255 2.450952 2.170577 11 1 0 2.621080 0.751293 1.862510 12 6 0 3.431512 1.827237 0.189038 13 6 0 3.088179 2.666107 -0.818389 14 1 0 4.314900 1.228716 0.109322 15 1 0 3.700523 2.729996 -1.693522 16 1 0 2.204705 3.264553 -0.738671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069979 0.000000 3 H 1.069980 1.853251 0.000000 4 C 1.355205 2.105120 2.105104 0.000000 5 C 2.366338 2.719908 3.176417 1.539994 0.000000 6 H 1.987016 2.447534 2.803427 1.069991 2.148225 7 C 2.856780 3.279488 3.279834 2.514845 1.539991 8 H 3.277722 3.699587 4.047016 2.148293 1.070070 9 H 2.622237 2.534440 3.585260 2.148214 1.069949 10 H 3.829735 4.087435 4.310440 3.444323 2.148240 11 H 2.531038 2.802711 2.803090 2.733044 2.148287 12 C 3.453167 4.214055 3.518386 2.948918 2.514772 13 C 4.012988 4.874524 4.155659 3.109124 2.826795 14 H 3.934658 4.703960 3.726556 3.717555 3.463655 15 H 4.791845 5.733232 4.758095 3.944274 3.870350 16 H 4.035611 4.809483 4.415946 2.877843 2.461221 6 7 8 9 10 6 H 0.000000 7 C 3.444312 0.000000 8 H 2.468839 2.148261 0.000000 9 H 2.468782 2.148195 1.747362 0.000000 10 H 4.262070 1.069991 2.468828 2.468759 0.000000 11 H 3.711045 1.069995 3.024654 2.468844 1.747286 12 C 3.915801 1.539994 2.732871 3.444224 2.148257 13 C 3.838780 2.508923 2.569293 3.870278 3.003630 14 H 4.739054 2.272564 3.791905 4.322099 2.790945 15 H 4.624942 3.490727 3.581390 4.925199 3.959220 16 H 3.369033 2.691022 1.852325 3.449743 3.096363 11 12 13 14 15 11 H 0.000000 12 C 2.148247 0.000000 13 C 3.327448 1.355171 0.000000 14 H 2.484075 1.070026 2.105133 0.000000 15 H 4.210205 2.105083 1.070003 2.425190 0.000000 16 H 3.640877 2.105131 1.070056 3.052319 1.853366 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 1.966062 -0.322829 -0.734491 2 1 0 2.755416 0.375869 -0.551196 3 1 0 1.787277 -0.679667 -1.727244 4 6 0 1.192732 -0.755822 0.290720 5 6 0 0.482569 0.445912 0.941170 6 1 0 1.806213 -1.244305 1.018667 7 6 0 -0.400440 1.149044 -0.106434 8 1 0 -0.128091 0.103976 1.750629 9 1 0 1.213200 1.134231 1.311555 10 1 0 -0.893807 1.984016 0.345552 11 1 0 0.210069 1.490931 -0.915929 12 6 0 -1.452095 0.158357 -0.639483 13 6 0 -1.912565 -0.835378 0.158606 14 1 0 -1.819205 0.254617 -1.639943 15 1 0 -2.643312 -1.523712 -0.211677 16 1 0 -1.545343 -0.931662 1.159055 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9021143 2.4724642 2.3545011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 225.9100104846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.477482186 A.U. after 16 cycles Convg = 0.3147D-08 -V/T = 2.0002 ********************************************************************** 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 -- -11.19885 -11.16810 -11.15925 -11.15058 -11.15009 Alpha occ. eigenvalues -- -11.14294 -1.10496 -1.03949 -0.95814 -0.87297 Alpha occ. eigenvalues -- -0.76799 -0.72280 -0.65914 -0.62753 -0.61613 Alpha occ. eigenvalues -- -0.58871 -0.54601 -0.53938 -0.48147 -0.47629 Alpha occ. eigenvalues -- -0.46096 -0.34492 -0.24319 Alpha virt. eigenvalues -- 0.05035 0.18996 0.28296 0.29461 0.31442 Alpha virt. eigenvalues -- 0.33060 0.34330 0.36934 0.37805 0.38238 Alpha virt. eigenvalues -- 0.39555 0.42007 0.43353 0.46640 0.51307 Alpha virt. eigenvalues -- 0.54231 0.60491 0.89533 0.90720 0.94779 Alpha virt. eigenvalues -- 0.95324 0.99571 1.01320 1.03600 1.05903 Alpha virt. eigenvalues -- 1.06188 1.07708 1.10407 1.12111 1.15049 Alpha virt. eigenvalues -- 1.18353 1.22745 1.29524 1.32808 1.33738 Alpha virt. eigenvalues -- 1.35329 1.37098 1.39426 1.41320 1.44197 Alpha virt. eigenvalues -- 1.46611 1.47482 1.49315 1.56429 1.67630 Alpha virt. eigenvalues -- 1.79714 1.86884 2.04812 2.20685 2.30551 Alpha virt. eigenvalues -- 2.54274 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.523930 0.344477 0.358366 0.351945 -0.154200 -0.072622 2 H 0.344477 0.554484 -0.041401 -0.087730 -0.009471 0.009364 3 H 0.358366 -0.041401 0.499467 -0.061108 0.006978 -0.000574 4 C 0.351945 -0.087730 -0.061108 5.675086 0.264645 0.379753 5 C -0.154200 -0.009471 0.006978 0.264645 5.572374 -0.054989 6 H -0.072622 0.009364 -0.000574 0.379753 -0.054989 0.477296 7 C -0.023508 -0.001535 0.000958 -0.089215 0.268665 0.002819 8 H 0.005246 0.000094 -0.000124 -0.036195 0.391522 -0.003482 9 H 0.011782 0.007313 -0.000469 -0.062564 0.356777 0.006371 10 H 0.000579 0.000061 -0.000017 0.003725 -0.041906 -0.000025 11 H 0.009222 0.000971 -0.001362 -0.003590 -0.043335 0.000067 12 C 0.000322 0.000114 0.000535 -0.000083 -0.083962 -0.000025 13 C -0.000477 -0.000008 0.000132 -0.003021 -0.014131 -0.000138 14 H -0.000137 -0.000002 0.000039 -0.000091 0.002053 0.000002 15 H 0.000000 0.000000 -0.000001 0.000017 0.000154 0.000002 16 H -0.000003 0.000001 0.000000 -0.000312 -0.003527 0.000046 7 8 9 10 11 12 1 C -0.023508 0.005246 0.011782 0.000579 0.009222 0.000322 2 H -0.001535 0.000094 0.007313 0.000061 0.000971 0.000114 3 H 0.000958 -0.000124 -0.000469 -0.000017 -0.001362 0.000535 4 C -0.089215 -0.036195 -0.062564 0.003725 -0.003590 -0.000083 5 C 0.268665 0.391522 0.356777 -0.041906 -0.043335 -0.083962 6 H 0.002819 -0.003482 0.006371 -0.000025 0.000067 -0.000025 7 C 5.467807 -0.049647 -0.048097 0.382933 0.379028 0.265617 8 H -0.049647 0.492880 -0.019606 -0.001354 0.003212 -0.002264 9 H -0.048097 -0.019606 0.544644 0.000402 -0.000663 0.004546 10 H 0.382933 -0.001354 0.000402 0.492176 -0.023200 -0.041887 11 H 0.379028 0.003212 -0.000663 -0.023200 0.515469 -0.045768 12 C 0.265617 -0.002264 0.004546 -0.041887 -0.045768 5.288133 13 C -0.084751 -0.002753 0.000141 -0.000523 0.002763 0.538783 14 H -0.031470 -0.000019 -0.000030 0.000676 -0.001793 0.403229 15 H 0.002525 0.000006 0.000000 -0.000061 -0.000043 -0.049648 16 H -0.002562 0.001471 0.000153 0.000225 0.000037 -0.052246 13 14 15 16 1 C -0.000477 -0.000137 0.000000 -0.000003 2 H -0.000008 -0.000002 0.000000 0.000001 3 H 0.000132 0.000039 -0.000001 0.000000 4 C -0.003021 -0.000091 0.000017 -0.000312 5 C -0.014131 0.002053 0.000154 -0.003527 6 H -0.000138 0.000002 0.000002 0.000046 7 C -0.084751 -0.031470 0.002525 -0.002562 8 H -0.002753 -0.000019 0.000006 0.001471 9 H 0.000141 -0.000030 0.000000 0.000153 10 H -0.000523 0.000676 -0.000061 0.000225 11 H 0.002763 -0.001793 -0.000043 0.000037 12 C 0.538783 0.403229 -0.049648 -0.052246 13 C 5.213786 -0.040350 0.395028 0.400065 14 H -0.040350 0.450438 -0.001577 0.001913 15 H 0.395028 -0.001577 0.464768 -0.018974 16 H 0.400065 0.001913 -0.018974 0.460787 Mulliken atomic charges: 1 1 C -0.354922 2 H 0.223269 3 H 0.238583 4 C -0.331260 5 C -0.457646 6 H 0.256136 7 C -0.439566 8 H 0.221015 9 H 0.199303 10 H 0.228197 11 H 0.208986 12 C -0.225397 13 C -0.404545 14 H 0.217121 15 H 0.207803 16 H 0.212925 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106930 4 C -0.075124 5 C -0.037329 7 C -0.002383 12 C -0.008276 13 C 0.016182 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 635.4245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2502 Y= 0.9089 Z= -0.1946 Tot= 1.5579 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7680 YY= -41.4638 ZZ= -36.7604 XY= 1.1832 XZ= 0.4585 YZ= -0.7751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5627 YY= -3.1330 ZZ= 1.5703 XY= 1.1832 XZ= 0.4585 YZ= -0.7751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.4838 YYY= 4.6735 ZZZ= -2.2178 XYY= -2.8649 XXY= -3.4964 XXZ= -1.7096 XZZ= -0.2258 YZZ= -1.3031 YYZ= 0.9315 XYZ= -0.6452 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.7626 YYYY= -197.5343 ZZZZ= -152.9171 XXXY= 15.3583 XXXZ= 10.4438 YYYX= 4.2848 YYYZ= 0.9810 ZZZX= 0.8263 ZZZY= -2.8924 XXYY= -115.7604 XXZZ= -109.0810 YYZZ= -58.4223 XXYZ= -1.7797 YYXZ= 1.3331 ZZXY= -2.0159 N-N= 2.259100104846D+02 E-N=-9.901600508234D+02 KE= 2.314248440024D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013618356 -0.038260531 -0.008096374 2 1 0.040715926 0.004190173 0.041400622 3 1 -0.035687946 -0.028261255 -0.019631649 4 6 -0.005118048 0.037360071 0.032426393 5 6 -0.017674254 -0.011822984 0.011099964 6 1 0.003171843 0.014855141 -0.067374881 7 6 0.004781721 0.003689600 -0.025691198 8 1 -0.007332413 0.006642609 0.001401693 9 1 -0.006965605 0.006099131 0.019172515 10 1 0.005593021 0.004780682 0.009903393 11 1 0.000945114 -0.007887723 0.006190509 12 6 -0.024208463 0.038525895 -0.026777018 13 6 0.022688518 -0.032572809 0.035606353 14 1 0.002136738 -0.001887976 0.002690824 15 1 -0.001402382 0.003717086 -0.003109739 16 1 0.004737873 0.000832892 -0.009211407 ------------------------------------------------------------------- Cartesian Forces: Max 0.067374881 RMS 0.021729345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063853455 RMS 0.018324089 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.02681 Eigenvalues --- 0.02681 0.02682 0.02682 0.03685 0.04356 Eigenvalues --- 0.04357 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11639 0.12376 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.23467 0.28519 0.28519 0.28520 Eigenvalues --- 0.37221 0.37223 0.37227 0.37230 0.37231 Eigenvalues --- 0.37231 0.37231 0.37233 0.37233 0.37237 Eigenvalues --- 0.53929 0.53936 RFO step: Lambda=-1.04058044D-01 EMin= 2.36903718D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.929 Iteration 1 RMS(Cart)= 0.16985679 RMS(Int)= 0.03588542 Iteration 2 RMS(Cart)= 0.04284792 RMS(Int)= 0.00290553 Iteration 3 RMS(Cart)= 0.00289198 RMS(Int)= 0.00045714 Iteration 4 RMS(Cart)= 0.00001274 RMS(Int)= 0.00045702 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02197 0.01236 0.00000 0.02411 0.02411 2.04608 R2 2.02197 0.00738 0.00000 0.01440 0.01440 2.03636 R3 2.56097 0.06385 0.00000 0.09223 0.09223 2.65320 R4 2.91017 0.01591 0.00000 0.03797 0.03797 2.94814 R5 2.02199 0.01625 0.00000 0.03170 0.03170 2.05369 R6 2.91016 0.01022 0.00000 0.02441 0.02441 2.93457 R7 2.02214 0.00605 0.00000 0.01181 0.01181 2.03395 R8 2.02191 0.01930 0.00000 0.03765 0.03765 2.05956 R9 2.02199 0.01163 0.00000 0.02268 0.02268 2.04467 R10 2.02200 0.00971 0.00000 0.01895 0.01895 2.04094 R11 2.91017 0.00343 0.00000 0.00819 0.00819 2.91836 R12 2.56090 -0.04125 0.00000 -0.05958 -0.05958 2.50132 R13 2.02206 0.00262 0.00000 0.00511 0.00511 2.02717 R14 2.02201 0.00196 0.00000 0.00383 0.00383 2.02584 R15 2.02211 -0.00413 0.00000 -0.00806 -0.00806 2.01405 A1 2.09438 -0.01636 0.00000 -0.05758 -0.05801 2.03637 A2 2.09442 0.00390 0.00000 0.01371 0.01328 2.10769 A3 2.09439 0.01247 0.00000 0.04387 0.04344 2.13783 A4 1.91065 -0.01124 0.00000 -0.01900 -0.01976 1.89089 A5 1.91066 0.02936 0.00000 0.14176 0.14194 2.05259 A6 1.91060 -0.00744 0.00000 -0.02235 -0.02411 1.88649 A7 1.91069 0.01327 0.00000 0.04265 0.04249 1.95317 A8 1.91061 -0.00523 0.00000 -0.01452 -0.01468 1.89593 A9 1.91063 0.00119 0.00000 0.01320 0.01332 1.92394 A10 1.91057 -0.00064 0.00000 0.00120 0.00109 1.91166 A11 1.91060 -0.00667 0.00000 -0.02209 -0.02253 1.88807 A12 1.91070 -0.00192 0.00000 -0.02045 -0.02060 1.89011 A13 1.91062 -0.00766 0.00000 -0.01514 -0.01541 1.89521 A14 1.91068 -0.01182 0.00000 -0.03350 -0.03362 1.87706 A15 1.91060 0.03947 0.00000 0.11889 0.11880 2.02941 A16 1.91062 0.00322 0.00000 -0.00943 -0.01075 1.89987 A17 1.91064 -0.01275 0.00000 -0.03430 -0.03528 1.87536 A18 1.91062 -0.01045 0.00000 -0.02653 -0.02657 1.88405 A19 2.09430 0.03765 0.00000 0.10796 0.10792 2.20223 A20 2.09446 -0.02163 0.00000 -0.06384 -0.06388 2.03058 A21 2.09442 -0.01602 0.00000 -0.04412 -0.04415 2.05027 A22 2.09437 -0.00020 0.00000 -0.00070 -0.00070 2.09367 A23 2.09438 0.00971 0.00000 0.03416 0.03416 2.12854 A24 2.09443 -0.00951 0.00000 -0.03346 -0.03346 2.06098 D1 1.04697 -0.04804 0.00000 -0.32425 -0.32327 0.72370 D2 -1.04741 -0.05002 0.00000 -0.37206 -0.37303 -1.42044 D3 -2.09462 -0.04008 0.00000 -0.26770 -0.26673 -2.36135 D4 2.09419 -0.04206 0.00000 -0.31551 -0.31650 1.77769 D5 1.04719 -0.01113 0.00000 -0.05811 -0.05742 0.98978 D6 3.14153 -0.00699 0.00000 -0.03941 -0.03900 3.10253 D7 -1.04719 -0.01182 0.00000 -0.06526 -0.06508 -1.11227 D8 -3.14158 0.01338 0.00000 0.09019 0.09003 -3.05155 D9 -1.04724 0.01753 0.00000 0.10890 0.10845 -0.93880 D10 1.04722 0.01270 0.00000 0.08304 0.08237 1.12958 D11 -3.14156 0.00301 0.00000 0.01828 0.01854 -3.12302 D12 -1.04715 -0.00498 0.00000 -0.02305 -0.02263 -1.06979 D13 1.04724 -0.00085 0.00000 -0.00324 -0.00341 1.04384 D14 1.04726 0.00168 0.00000 0.00920 0.00928 1.05655 D15 -3.14151 -0.00632 0.00000 -0.03213 -0.03189 3.10978 D16 -1.04712 -0.00218 0.00000 -0.01232 -0.01267 -1.05978 D17 -1.04716 0.00850 0.00000 0.04704 0.04697 -1.00019 D18 1.04725 0.00051 0.00000 0.00571 0.00579 1.05304 D19 -3.14154 0.00464 0.00000 0.02551 0.02502 -3.11653 D20 0.52341 0.00298 0.00000 0.02046 0.02019 0.54359 D21 -2.61818 0.00095 0.00000 0.00426 0.00406 -2.61412 D22 -1.57096 -0.00400 0.00000 -0.01280 -0.01229 -1.58326 D23 1.57064 -0.00602 0.00000 -0.02900 -0.02842 1.54222 D24 2.61784 0.00627 0.00000 0.03599 0.03565 2.65349 D25 -0.52374 0.00425 0.00000 0.01979 0.01952 -0.50422 D26 3.14152 -0.00157 0.00000 -0.01208 -0.01213 3.12939 D27 -0.00010 -0.00171 0.00000 -0.01303 -0.01308 -0.01318 D28 -0.00008 0.00045 0.00000 0.00411 0.00416 0.00408 D29 3.14149 0.00032 0.00000 0.00316 0.00321 -3.13849 Item Value Threshold Converged? Maximum Force 0.063853 0.000450 NO RMS Force 0.018324 0.000300 NO Maximum Displacement 0.721634 0.001800 NO RMS Displacement 0.190917 0.001200 NO Predicted change in Energy=-8.008592D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.668938 -0.311113 0.545639 2 1 0 0.528114 -0.557649 1.590491 3 1 0 1.050165 -1.094098 -0.089039 4 6 0 0.424238 0.988930 0.075255 5 6 0 0.988200 2.002661 1.118410 6 1 0 -0.605934 1.261846 -0.137645 7 6 0 2.499382 1.772283 1.391865 8 1 0 0.838349 3.000531 0.743893 9 1 0 0.453377 1.907961 2.063303 10 1 0 2.828845 2.488383 2.133054 11 1 0 2.609153 0.776578 1.795557 12 6 0 3.441478 1.898874 0.174746 13 6 0 3.264308 2.690079 -0.871504 14 1 0 4.327880 1.294994 0.194041 15 1 0 3.991157 2.706662 -1.659324 16 1 0 2.410945 3.322023 -0.962754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082740 0.000000 3 H 1.077598 1.838786 0.000000 4 C 1.404013 2.167634 2.181235 0.000000 5 C 2.404901 2.643809 3.324409 1.560089 0.000000 6 H 2.136908 2.753739 2.880191 1.086767 2.160496 7 C 2.899511 3.058420 3.536869 2.579404 1.552908 8 H 3.321896 3.670643 4.183854 2.159885 1.076319 9 H 2.697046 2.511647 3.741803 2.190388 1.089874 10 H 3.875856 3.855652 4.575541 3.502147 2.157175 11 H 2.551431 2.480512 3.079216 2.788976 2.142265 12 C 3.564910 4.065283 3.840032 3.153036 2.630561 13 C 4.213240 4.908758 4.453613 3.443291 3.100479 14 H 4.011366 4.452031 4.065871 3.917424 3.536766 15 H 5.000597 5.762785 5.055789 4.322300 4.150805 16 H 4.302269 5.011583 4.702896 3.235397 2.845376 6 7 8 9 10 6 H 0.000000 7 C 3.498990 0.000000 8 H 2.426126 2.165061 0.000000 9 H 2.526613 2.157632 1.755778 0.000000 10 H 4.296297 1.081992 2.480754 2.446345 0.000000 11 H 3.782795 1.080021 3.031124 2.449303 1.758535 12 C 4.109128 1.544328 2.883376 3.534894 2.134903 13 C 4.190127 2.559355 2.931068 4.138373 3.042643 14 H 4.945061 2.237407 3.922756 4.345301 2.725996 15 H 5.053340 3.522529 3.975174 5.197284 3.972499 16 H 3.745223 2.820238 2.342874 3.871520 3.233206 11 12 13 14 15 11 H 0.000000 12 C 2.139940 0.000000 13 C 3.347227 1.323644 0.000000 14 H 2.405749 1.072730 2.052519 0.000000 15 H 4.191821 2.078096 1.072029 2.353965 0.000000 16 H 3.758571 2.093146 1.065790 3.020208 1.833289 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 1.987148 -0.591065 -0.686024 2 1 0 2.503107 0.300348 -1.019934 3 1 0 1.955203 -1.418494 -1.375631 4 6 0 1.341484 -0.622731 0.560318 5 6 0 0.601341 0.735364 0.764380 6 1 0 1.952547 -0.809404 1.439418 7 6 0 -0.399007 1.028741 -0.386600 8 1 0 0.072197 0.701202 1.701024 9 1 0 1.320008 1.553606 0.807083 10 1 0 -0.866109 1.987038 -0.201697 11 1 0 0.168193 1.088099 -1.303774 12 6 0 -1.527971 -0.004937 -0.591286 13 6 0 -2.093448 -0.741465 0.352004 14 1 0 -1.891685 -0.120365 -1.593852 15 1 0 -2.880843 -1.423439 0.098694 16 1 0 -1.789901 -0.682035 1.371923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8284782 2.2325578 2.1448922 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 220.6823838730 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.549676117 A.U. after 16 cycles Convg = 0.4566D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005634416 0.016880361 -0.035714603 2 1 0.041108045 0.010474003 0.006514009 3 1 -0.035141765 -0.012275430 -0.004795622 4 6 -0.002277072 -0.025349334 0.087059814 5 6 -0.006625732 -0.002914154 -0.001138856 6 1 0.015880380 0.002030276 -0.056961512 7 6 0.003891469 0.001706764 -0.014143669 8 1 -0.002878740 0.005831071 -0.000095946 9 1 0.000432438 0.003424051 0.002204248 10 1 0.001391968 -0.000593593 0.005136904 11 1 0.002824334 0.000048153 0.003379661 12 6 -0.013694844 0.007745373 -0.003402040 13 6 0.004331340 -0.010239258 0.013141054 14 1 0.001078333 -0.002616802 0.004379035 15 1 -0.000995940 0.002783542 -0.002127070 16 1 -0.003689797 0.003064976 -0.003435408 ------------------------------------------------------------------- Cartesian Forces: Max 0.087059814 RMS 0.019137970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045216690 RMS 0.010628751 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.22D-02 DEPred=-8.01D-02 R= 9.01D-01 SS= 1.41D+00 RLast= 7.38D-01 DXNew= 5.0454D-01 2.2142D+00 Trust test= 9.01D-01 RLast= 7.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00238 0.01227 0.02377 Eigenvalues --- 0.02682 0.02683 0.02692 0.03352 0.03671 Eigenvalues --- 0.04061 0.05320 0.05414 0.09045 0.09724 Eigenvalues --- 0.11790 0.12692 0.13132 0.15762 0.15999 Eigenvalues --- 0.16000 0.16000 0.16138 0.21737 0.22015 Eigenvalues --- 0.22576 0.26668 0.28315 0.28520 0.30855 Eigenvalues --- 0.36908 0.37223 0.37226 0.37229 0.37230 Eigenvalues --- 0.37231 0.37232 0.37233 0.37235 0.38454 Eigenvalues --- 0.52994 0.67604 RFO step: Lambda=-1.11933433D-01 EMin= 2.36329830D-03 Quartic linear search produced a step of 1.44905. Iteration 1 RMS(Cart)= 0.11519739 RMS(Int)= 0.12825774 Iteration 2 RMS(Cart)= 0.05242337 RMS(Int)= 0.07843965 Iteration 3 RMS(Cart)= 0.05493766 RMS(Int)= 0.03282737 Iteration 4 RMS(Cart)= 0.03743628 RMS(Int)= 0.00724714 Iteration 5 RMS(Cart)= 0.00263773 RMS(Int)= 0.00668729 Iteration 6 RMS(Cart)= 0.00000813 RMS(Int)= 0.00668729 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00668729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04608 -0.00145 0.03494 -0.02935 0.00559 2.05167 R2 2.03636 -0.00069 0.02086 -0.01690 0.00396 2.04033 R3 2.65320 -0.02529 0.13365 -0.16404 -0.03039 2.62281 R4 2.94814 0.00292 0.05502 -0.02381 0.03122 2.97936 R5 2.05369 -0.00338 0.04594 -0.04393 0.00201 2.05570 R6 2.93457 -0.00450 0.03537 -0.04326 -0.00789 2.92668 R7 2.03395 0.00584 0.01711 0.00917 0.02628 2.06023 R8 2.05956 0.00140 0.05456 -0.03268 0.02188 2.08144 R9 2.04467 0.00355 0.03286 -0.00996 0.02291 2.06757 R10 2.04094 0.00151 0.02745 -0.01357 0.01389 2.05483 R11 2.91836 -0.01460 0.01187 -0.07187 -0.06001 2.85835 R12 2.50132 -0.00857 -0.08633 0.03939 -0.04694 2.45438 R13 2.02717 0.00244 0.00741 0.00366 0.01107 2.03824 R14 2.02584 0.00093 0.00555 -0.00049 0.00506 2.03090 R15 2.01405 0.00507 -0.01168 0.02629 0.01461 2.02866 A1 2.03637 -0.00362 -0.08406 0.02682 -0.05953 1.97683 A2 2.10769 -0.00269 0.01924 -0.02917 -0.01219 2.09550 A3 2.13783 0.00606 0.06295 0.00061 0.06130 2.19913 A4 1.89089 0.01881 -0.02863 0.14239 0.08856 1.97945 A5 2.05259 0.00976 0.20567 0.02442 0.21797 2.27057 A6 1.88649 -0.00572 -0.03493 0.02488 -0.04329 1.84320 A7 1.95317 0.00550 0.06156 -0.00473 0.05610 2.00927 A8 1.89593 -0.00160 -0.02127 0.00520 -0.01609 1.87984 A9 1.92394 0.00012 0.01929 0.00118 0.02025 1.94419 A10 1.91166 -0.00205 0.00157 -0.01436 -0.01307 1.89858 A11 1.88807 -0.00119 -0.03265 0.01714 -0.01740 1.87067 A12 1.89011 -0.00096 -0.02985 -0.00470 -0.03507 1.85504 A13 1.89521 0.00198 -0.02233 0.02491 0.00215 1.89736 A14 1.87706 0.00493 -0.04872 0.06403 0.01492 1.89198 A15 2.02941 -0.00900 0.17215 -0.15200 0.01973 2.04914 A16 1.89987 -0.00351 -0.01558 -0.02322 -0.04068 1.85919 A17 1.87536 0.00328 -0.05113 0.05010 -0.00256 1.87280 A18 1.88405 0.00232 -0.03851 0.03972 0.00072 1.88477 A19 2.20223 -0.00095 0.15639 -0.10469 0.05159 2.25382 A20 2.03058 -0.00416 -0.09256 0.03124 -0.06141 1.96917 A21 2.05027 0.00511 -0.06398 0.07347 0.00938 2.05965 A22 2.09367 0.00283 -0.00102 0.01872 0.01770 2.11137 A23 2.12854 0.00139 0.04950 -0.02080 0.02869 2.15723 A24 2.06098 -0.00422 -0.04848 0.00207 -0.04642 2.01456 D1 0.72370 -0.03003 -0.46843 -0.18574 -0.63959 0.08411 D2 -1.42044 -0.04522 -0.54054 -0.35621 -0.91103 -2.33146 D3 -2.36135 -0.02446 -0.38651 -0.14852 -0.52075 -2.88210 D4 1.77769 -0.03965 -0.45862 -0.31898 -0.79218 0.98551 D5 0.98978 -0.00790 -0.08320 -0.04034 -0.11576 0.87401 D6 3.10253 -0.00805 -0.05651 -0.05782 -0.10738 2.99515 D7 -1.11227 -0.01012 -0.09431 -0.05970 -0.14798 -1.26025 D8 -3.05155 0.01323 0.13046 0.10414 0.22853 -2.82302 D9 -0.93880 0.01308 0.15714 0.08666 0.23692 -0.70188 D10 1.12958 0.01101 0.11935 0.08477 0.19632 1.32590 D11 -3.12302 -0.00049 0.02687 -0.01492 0.01244 -3.11058 D12 -1.06979 -0.00090 -0.03280 0.00583 -0.02645 -1.09623 D13 1.04384 -0.00011 -0.00493 0.00518 0.00014 1.04398 D14 1.05655 -0.00065 0.01345 -0.00868 0.00511 1.06165 D15 3.10978 -0.00107 -0.04622 0.01206 -0.03378 3.07600 D16 -1.05978 -0.00027 -0.01836 0.01141 -0.00719 -1.06698 D17 -1.00019 0.00233 0.06806 -0.00488 0.06291 -0.93728 D18 1.05304 0.00192 0.00839 0.01587 0.02402 1.07706 D19 -3.11653 0.00271 0.03625 0.01522 0.05061 -3.06592 D20 0.54359 -0.00136 0.02925 -0.02642 0.00229 0.54589 D21 -2.61412 -0.00176 0.00588 -0.02415 -0.01845 -2.63257 D22 -1.58326 -0.00040 -0.01781 0.00507 -0.01211 -1.59536 D23 1.54222 -0.00080 -0.04119 0.00734 -0.03285 1.50937 D24 2.65349 0.00079 0.05166 -0.01473 0.03629 2.68978 D25 -0.50422 0.00038 0.02829 -0.01246 0.01555 -0.48867 D26 3.12939 -0.00073 -0.01758 -0.00278 -0.02062 3.10877 D27 -0.01318 -0.00126 -0.01895 -0.00889 -0.02811 -0.04128 D28 0.00408 -0.00024 0.00603 -0.00470 0.00158 0.00566 D29 -3.13849 -0.00077 0.00465 -0.01082 -0.00591 3.13879 Item Value Threshold Converged? Maximum Force 0.045217 0.000450 NO RMS Force 0.010629 0.000300 NO Maximum Displacement 1.284261 0.001800 NO RMS Displacement 0.224027 0.001200 NO Predicted change in Energy=-9.293285D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651544 -0.367088 0.461805 2 1 0 1.207716 -0.594029 1.366189 3 1 0 0.530112 -1.219682 -0.189409 4 6 0 0.336739 0.948411 0.150812 5 6 0 0.962995 1.995371 1.149498 6 1 0 -0.603719 1.384624 -0.178787 7 6 0 2.479326 1.825389 1.414866 8 1 0 0.787744 2.990363 0.739777 9 1 0 0.456740 1.970437 2.127393 10 1 0 2.795344 2.580270 2.141069 11 1 0 2.639218 0.858000 1.884939 12 6 0 3.409773 1.926877 0.226654 13 6 0 3.283074 2.633523 -0.855698 14 1 0 4.306880 1.340184 0.346414 15 1 0 4.047075 2.629360 -1.611528 16 1 0 2.428033 3.246935 -1.068005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085698 0.000000 3 H 1.079696 1.808445 0.000000 4 C 1.387932 2.148223 2.203128 0.000000 5 C 2.480148 2.609949 3.509505 1.576608 0.000000 6 H 2.248229 3.095692 2.840439 1.087832 2.142882 7 C 3.009330 2.733668 3.955451 2.637726 1.548733 8 H 3.371690 3.662872 4.319056 2.172522 1.090226 9 H 2.876831 2.778467 3.943326 2.228410 1.101451 10 H 4.012820 3.632791 5.000204 3.559329 2.163983 11 H 2.734410 2.103970 3.614971 2.883882 2.155043 12 C 3.595191 3.535896 4.285603 3.225939 2.615923 13 C 4.202907 4.434071 4.782252 3.540276 3.132222 14 H 4.036035 3.792881 4.593909 3.994216 3.500826 15 H 4.980667 5.226758 5.404311 4.438246 4.187691 16 H 4.307830 4.708235 4.932009 3.337999 2.937698 6 7 8 9 10 6 H 0.000000 7 C 3.498452 0.000000 8 H 2.314806 2.162027 0.000000 9 H 2.605037 2.149323 1.753651 0.000000 10 H 4.285432 1.094113 2.482389 2.416847 0.000000 11 H 3.879811 1.087371 3.047348 2.461608 1.748197 12 C 4.070201 1.512573 2.875645 3.512138 2.114102 13 C 4.138251 2.540581 2.983211 4.162533 3.036664 14 H 4.938805 2.171858 3.906680 4.288669 2.653929 15 H 5.023146 3.501895 4.035121 5.225344 3.956163 16 H 3.667483 2.861481 2.454476 3.965604 3.298108 11 12 13 14 15 11 H 0.000000 12 C 2.118056 0.000000 13 C 3.328381 1.298802 0.000000 14 H 2.319624 1.078588 2.041072 0.000000 15 H 4.164740 2.068466 1.074706 2.358603 0.000000 16 H 3.804141 2.093445 1.073520 3.027597 1.816071 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 2.009648 -0.707471 -0.626392 2 1 0 1.883332 -0.005246 -1.444723 3 1 0 2.444985 -1.646528 -0.933631 4 6 0 1.460296 -0.431249 0.617902 5 6 0 0.585721 0.880372 0.639437 6 1 0 1.899913 -0.506213 1.610120 7 6 0 -0.477878 0.979955 -0.481909 8 1 0 0.082702 0.927679 1.605525 9 1 0 1.213495 1.783007 0.573531 10 1 0 -0.998558 1.937614 -0.387755 11 1 0 0.034864 0.999661 -1.440596 12 6 0 -1.533142 -0.102205 -0.538705 13 6 0 -2.057042 -0.788026 0.431896 14 1 0 -1.898559 -0.278236 -1.538123 15 1 0 -2.827827 -1.512925 0.243734 16 1 0 -1.759971 -0.687068 1.458542 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6543749 2.2115900 2.0901425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.8249459215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.638976084 A.U. after 15 cycles Convg = 0.1742D-08 -V/T = 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007481939 0.047076323 -0.032886224 2 1 0.008301905 0.006550676 -0.014567368 3 1 -0.019986927 0.003981989 0.005430183 4 6 0.008410949 -0.039011011 0.091578737 5 6 -0.001686661 0.006939013 -0.005978775 6 1 0.015587437 -0.018734754 -0.035847414 7 6 -0.002554351 -0.000954345 0.003569314 8 1 0.000570272 -0.002723334 0.001844404 9 1 0.000500650 -0.001887681 -0.010654722 10 1 -0.002858819 -0.003605435 -0.000941218 11 1 0.000932213 0.004104652 -0.000190668 12 6 0.006742047 -0.016083118 0.017392839 13 6 -0.004895931 0.013357031 -0.019582877 14 1 0.000099461 0.001096056 -0.000529644 15 1 -0.000503817 0.000320139 0.000382487 16 1 -0.001176489 -0.000426203 0.000980947 ------------------------------------------------------------------- Cartesian Forces: Max 0.091578737 RMS 0.019068420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.068366004 RMS 0.011522615 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.93D-02 DEPred=-9.29D-02 R= 9.61D-01 SS= 1.41D+00 RLast= 1.56D+00 DXNew= 8.4853D-01 4.6837D+00 Trust test= 9.61D-01 RLast= 1.56D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01269 0.02185 Eigenvalues --- 0.02524 0.02682 0.02683 0.02887 0.03460 Eigenvalues --- 0.03680 0.05207 0.05272 0.09600 0.09999 Eigenvalues --- 0.13057 0.13279 0.14170 0.15813 0.15997 Eigenvalues --- 0.16000 0.16051 0.16112 0.21395 0.21997 Eigenvalues --- 0.22320 0.26124 0.28515 0.28648 0.30835 Eigenvalues --- 0.37057 0.37223 0.37227 0.37230 0.37231 Eigenvalues --- 0.37231 0.37233 0.37235 0.37302 0.38315 Eigenvalues --- 0.53288 0.71238 RFO step: Lambda=-3.38023665D-02 EMin= 2.36937231D-03 Quartic linear search produced a step of 0.47946. Iteration 1 RMS(Cart)= 0.07912189 RMS(Int)= 0.06794810 Iteration 2 RMS(Cart)= 0.04493729 RMS(Int)= 0.02250624 Iteration 3 RMS(Cart)= 0.01966400 RMS(Int)= 0.00597970 Iteration 4 RMS(Cart)= 0.00079383 RMS(Int)= 0.00595984 Iteration 5 RMS(Cart)= 0.00000333 RMS(Int)= 0.00595984 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00595984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05167 -0.00925 0.00268 -0.02248 -0.01980 2.03187 R2 2.04033 -0.00417 0.00190 -0.00928 -0.00738 2.03295 R3 2.62281 -0.06837 -0.01457 -0.10852 -0.12309 2.49972 R4 2.97936 -0.01051 0.01497 -0.04187 -0.02690 2.95246 R5 2.05570 -0.01013 0.00097 -0.02002 -0.01906 2.03665 R6 2.92668 -0.00370 -0.00378 0.00137 -0.00242 2.92427 R7 2.06023 -0.00327 0.01260 -0.01923 -0.00662 2.05360 R8 2.08144 -0.00965 0.01049 -0.02615 -0.01566 2.06578 R9 2.06757 -0.00394 0.01098 -0.01468 -0.00370 2.06388 R10 2.05483 -0.00360 0.00666 -0.01052 -0.00386 2.05097 R11 2.85835 0.00111 -0.02877 0.04201 0.01324 2.87159 R12 2.45438 0.02303 -0.02251 0.05376 0.03125 2.48563 R13 2.03824 -0.00057 0.00531 -0.00537 -0.00007 2.03817 R14 2.03090 -0.00063 0.00243 -0.00298 -0.00056 2.03034 R15 2.02866 0.00050 0.00700 -0.00972 -0.00272 2.02594 A1 1.97683 0.00636 -0.02854 0.04249 0.01313 1.98997 A2 2.09550 -0.00072 -0.00584 0.01286 0.00621 2.10171 A3 2.19913 -0.00543 0.02939 -0.04518 -0.01659 2.18254 A4 1.97945 0.02821 0.04246 0.10846 0.12388 2.10333 A5 2.27057 -0.02146 0.10451 -0.12690 -0.05179 2.21878 A6 1.84320 0.00510 -0.02076 0.11603 0.06808 1.91128 A7 2.00927 0.00146 0.02690 0.00182 0.02842 2.03769 A8 1.87984 0.00092 -0.00772 0.00896 0.00110 1.88094 A9 1.94419 -0.00481 0.00971 -0.04442 -0.03523 1.90896 A10 1.89858 -0.00185 -0.00627 0.00185 -0.00455 1.89403 A11 1.87067 0.00420 -0.00834 0.03146 0.02277 1.89344 A12 1.85504 -0.00004 -0.01681 0.00070 -0.01644 1.83860 A13 1.89736 0.00024 0.00103 -0.01834 -0.01731 1.88005 A14 1.89198 0.00504 0.00715 0.00497 0.01178 1.90376 A15 2.04914 -0.01016 0.00946 0.00704 0.01622 2.06536 A16 1.85919 -0.00217 -0.01951 -0.00664 -0.02610 1.83308 A17 1.87280 0.00484 -0.00123 0.00807 0.00690 1.87970 A18 1.88477 0.00270 0.00034 0.00362 0.00348 1.88825 A19 2.25382 -0.01002 0.02473 -0.01998 0.00470 2.25852 A20 1.96917 0.00585 -0.02944 0.03126 0.00176 1.97093 A21 2.05965 0.00417 0.00450 -0.01142 -0.00698 2.05267 A22 2.11137 0.00134 0.00849 -0.00233 0.00615 2.11752 A23 2.15723 -0.00215 0.01376 -0.00934 0.00442 2.16164 A24 2.01456 0.00080 -0.02226 0.01169 -0.01057 2.00398 D1 0.08411 -0.00093 -0.30666 0.05386 -0.25341 -0.16930 D2 -2.33146 -0.02666 -0.43680 -0.17325 -0.60935 -2.94081 D3 -2.88210 -0.00310 -0.24968 -0.02607 -0.27646 3.12462 D4 0.98551 -0.02884 -0.37982 -0.25319 -0.63240 0.35311 D5 0.87401 -0.00098 -0.05551 -0.02878 -0.08784 0.78617 D6 2.99515 -0.00171 -0.05148 -0.01851 -0.07360 2.92155 D7 -1.26025 -0.00386 -0.07095 -0.03671 -0.11113 -1.37138 D8 -2.82302 0.00492 0.10957 0.04357 0.15667 -2.66635 D9 -0.70188 0.00418 0.11359 0.05383 0.17092 -0.53096 D10 1.32590 0.00204 0.09413 0.03564 0.13338 1.45929 D11 -3.11058 0.00078 0.00596 0.02223 0.02808 -3.08250 D12 -1.09623 0.00103 -0.01268 0.00733 -0.00557 -1.10180 D13 1.04398 0.00144 0.00007 0.02142 0.02152 1.06550 D14 1.06165 -0.00001 0.00245 0.00800 0.01047 1.07212 D15 3.07600 0.00024 -0.01619 -0.00690 -0.02317 3.05283 D16 -1.06698 0.00065 -0.00345 0.00720 0.00391 -1.06306 D17 -0.93728 -0.00121 0.03016 -0.00994 0.02027 -0.91701 D18 1.07706 -0.00096 0.01152 -0.02484 -0.01337 1.06369 D19 -3.06592 -0.00054 0.02427 -0.01074 0.01372 -3.05220 D20 0.54589 -0.00227 0.00110 -0.01409 -0.01304 0.53285 D21 -2.63257 -0.00218 -0.00884 -0.01902 -0.02781 -2.66038 D22 -1.59536 0.00061 -0.00581 -0.00127 -0.00715 -1.60252 D23 1.50937 0.00069 -0.01575 -0.00620 -0.02193 1.48744 D24 2.68978 -0.00062 0.01740 0.00063 0.01800 2.70779 D25 -0.48867 -0.00054 0.00746 -0.00430 0.00323 -0.48544 D26 3.10877 -0.00012 -0.00988 -0.00235 -0.01231 3.09647 D27 -0.04128 -0.00030 -0.01348 0.00007 -0.01348 -0.05476 D28 0.00566 -0.00021 0.00076 0.00205 0.00288 0.00854 D29 3.13879 -0.00039 -0.00283 0.00447 0.00171 3.14050 Item Value Threshold Converged? Maximum Force 0.068366 0.000450 NO RMS Force 0.011523 0.000300 NO Maximum Displacement 0.616952 0.001800 NO RMS Displacement 0.129162 0.001200 NO Predicted change in Energy=-3.662256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615311 -0.375251 0.424202 2 1 0 1.412476 -0.673065 1.081417 3 1 0 0.203635 -1.180885 -0.157861 4 6 0 0.322062 0.904661 0.264132 5 6 0 0.967475 1.987754 1.186824 6 1 0 -0.547348 1.317067 -0.221240 7 6 0 2.487938 1.864820 1.447009 8 1 0 0.770557 2.960543 0.744256 9 1 0 0.450723 1.998233 2.150079 10 1 0 2.769369 2.651094 2.150839 11 1 0 2.684127 0.934763 1.970879 12 6 0 3.432026 1.948453 0.259225 13 6 0 3.297783 2.611188 -0.868994 14 1 0 4.353406 1.410207 0.416160 15 1 0 4.073417 2.611254 -1.612466 16 1 0 2.425640 3.178109 -1.128472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075220 0.000000 3 H 1.075788 1.804158 0.000000 4 C 1.322797 2.084748 2.131104 0.000000 5 C 2.507868 2.699832 3.525890 1.562372 0.000000 6 H 2.152280 3.081955 2.609167 1.077747 2.174202 7 C 3.093668 2.780492 4.131582 2.648041 1.547455 8 H 3.354706 3.705245 4.276288 2.158313 1.086721 9 H 2.939246 3.033619 3.936297 2.183861 1.093162 10 H 4.096340 3.746312 5.157242 3.549506 2.148526 11 H 2.896264 2.234580 3.893628 2.914316 2.161116 12 C 3.655229 3.409830 4.515444 3.280458 2.633628 13 C 4.217443 4.259672 4.945633 3.612634 3.169447 14 H 4.142617 3.664922 4.925835 4.065762 3.520229 15 H 5.002571 5.012421 5.609938 4.528437 4.227487 16 H 4.279538 4.554300 4.988008 3.396020 2.983921 6 7 8 9 10 6 H 0.000000 7 C 3.506572 0.000000 8 H 2.317341 2.154963 0.000000 9 H 2.661445 2.159248 1.733400 0.000000 10 H 4.290337 1.092156 2.463632 2.408806 0.000000 11 H 3.923515 1.085327 3.044690 2.480156 1.727843 12 C 4.057698 1.519581 2.888425 3.530719 2.123916 13 C 4.108451 2.564524 3.018525 4.194791 3.065975 14 H 4.942908 2.179287 3.917651 4.310822 2.656706 15 H 4.996188 3.525804 4.072471 5.258940 3.983038 16 H 3.622872 2.891662 2.508733 4.005160 3.339128 11 12 13 14 15 11 H 0.000000 12 C 2.125248 0.000000 13 C 3.354378 1.315340 0.000000 14 H 2.330169 1.078553 2.051418 0.000000 15 H 4.192983 2.086604 1.074411 2.374075 0.000000 16 H 3.834761 2.109638 1.072083 3.037704 1.808519 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 2.033268 -0.738913 -0.603206 2 1 0 1.685000 -0.317033 -1.528854 3 1 0 2.699239 -1.574790 -0.726138 4 6 0 1.526185 -0.334778 0.549761 5 6 0 0.584239 0.910300 0.609153 6 1 0 1.902846 -0.548519 1.536665 7 6 0 -0.523374 0.997770 -0.467953 8 1 0 0.114668 0.924486 1.589083 9 1 0 1.185245 1.822264 0.563153 10 1 0 -1.049457 1.944530 -0.327634 11 1 0 -0.060981 1.075148 -1.446800 12 6 0 -1.565911 -0.106470 -0.521790 13 6 0 -2.048581 -0.847248 0.452066 14 1 0 -1.979182 -0.246377 -1.508152 15 1 0 -2.821127 -1.571975 0.272339 16 1 0 -1.711207 -0.791704 1.468164 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6480319 2.1809064 2.0227231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 219.4405309910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.675224627 A.U. after 12 cycles Convg = 0.7172D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006252831 0.004268896 -0.018201505 2 1 -0.000336019 0.000768353 -0.000941811 3 1 -0.007459109 0.004124537 0.002618199 4 6 0.000335499 0.008968854 0.046258146 5 6 -0.000673260 0.003853532 -0.014567610 6 1 0.005841149 -0.012895114 -0.014768741 7 6 -0.001699433 -0.001711080 0.004406261 8 1 0.000986761 -0.000726161 -0.000301206 9 1 0.001709158 -0.003279371 -0.004612961 10 1 -0.000929798 -0.001271601 -0.001805194 11 1 -0.000278032 -0.000171406 -0.001396687 12 6 0.002599254 -0.002558598 0.001239333 13 6 -0.003726548 0.000933877 -0.001098763 14 1 -0.000481697 0.000786701 -0.000294731 15 1 0.000504090 -0.001014694 0.001334051 16 1 -0.002644844 -0.000076724 0.002133220 ------------------------------------------------------------------- Cartesian Forces: Max 0.046258146 RMS 0.008480432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020022696 RMS 0.005372518 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.62D-02 DEPred=-3.66D-02 R= 9.90D-01 SS= 1.41D+00 RLast= 1.03D+00 DXNew= 1.4270D+00 3.0882D+00 Trust test= 9.90D-01 RLast= 1.03D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01266 0.01696 Eigenvalues --- 0.02519 0.02682 0.02683 0.03113 0.03313 Eigenvalues --- 0.03631 0.05180 0.05262 0.09944 0.10185 Eigenvalues --- 0.13281 0.13425 0.14887 0.15863 0.15998 Eigenvalues --- 0.16014 0.16041 0.16127 0.21601 0.22004 Eigenvalues --- 0.22116 0.25678 0.28414 0.28532 0.31440 Eigenvalues --- 0.36993 0.37223 0.37227 0.37228 0.37230 Eigenvalues --- 0.37231 0.37232 0.37234 0.37342 0.38243 Eigenvalues --- 0.53547 0.65437 RFO step: Lambda=-1.08802498D-02 EMin= 2.36847349D-03 Quartic linear search produced a step of 0.34497. Iteration 1 RMS(Cart)= 0.08744103 RMS(Int)= 0.02321654 Iteration 2 RMS(Cart)= 0.02078775 RMS(Int)= 0.00588003 Iteration 3 RMS(Cart)= 0.00106331 RMS(Int)= 0.00581656 Iteration 4 RMS(Cart)= 0.00000478 RMS(Int)= 0.00581656 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00581656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 -0.00104 -0.00683 0.00610 -0.00073 2.03114 R2 2.03295 -0.00165 -0.00255 -0.00094 -0.00348 2.02946 R3 2.49972 -0.01121 -0.04246 0.02436 -0.01810 2.48162 R4 2.95246 -0.01438 -0.00928 -0.05241 -0.06169 2.89077 R5 2.03665 -0.00300 -0.00657 0.00185 -0.00472 2.03192 R6 2.92427 -0.00538 -0.00083 -0.01478 -0.01562 2.90865 R7 2.05360 -0.00071 -0.00229 -0.00229 -0.00458 2.04903 R8 2.06578 -0.00490 -0.00540 -0.00716 -0.01256 2.05322 R9 2.06388 -0.00232 -0.00128 -0.00494 -0.00622 2.05766 R10 2.05097 -0.00058 -0.00133 0.00160 0.00027 2.05124 R11 2.87159 -0.00503 0.00457 -0.01238 -0.00781 2.86378 R12 2.48563 -0.00151 0.01078 -0.01651 -0.00573 2.47991 R13 2.03817 -0.00085 -0.00002 -0.00339 -0.00341 2.03476 R14 2.03034 -0.00056 -0.00019 -0.00163 -0.00182 2.02852 R15 2.02594 0.00159 -0.00094 0.00142 0.00048 2.02642 A1 1.98997 0.00415 0.00453 0.02104 0.02313 2.01309 A2 2.10171 0.00315 0.00214 0.03383 0.03353 2.13524 A3 2.18254 -0.00677 -0.00572 -0.03960 -0.04776 2.13478 A4 2.10333 0.01436 0.04274 0.04494 0.07084 2.17417 A5 2.21878 -0.02002 -0.01787 -0.08701 -0.12300 2.09578 A6 1.91128 0.00849 0.02349 0.09207 0.09971 2.01099 A7 2.03769 -0.00518 0.00980 -0.03734 -0.02799 2.00970 A8 1.88094 0.00247 0.00038 0.02389 0.02451 1.90544 A9 1.90896 -0.00051 -0.01215 -0.01517 -0.02811 1.88086 A10 1.89403 0.00131 -0.00157 0.02276 0.02131 1.91534 A11 1.89344 0.00201 0.00785 -0.01120 -0.00430 1.88914 A12 1.83860 0.00042 -0.00567 0.02397 0.01838 1.85698 A13 1.88005 0.00270 -0.00597 0.00893 0.00275 1.88281 A14 1.90376 0.00439 0.00407 0.00902 0.01300 1.91676 A15 2.06536 -0.01291 0.00560 -0.04692 -0.04148 2.02388 A16 1.83308 -0.00098 -0.00901 0.02297 0.01382 1.84690 A17 1.87970 0.00409 0.00238 0.00467 0.00682 1.88651 A18 1.88825 0.00385 0.00120 0.00927 0.01039 1.89864 A19 2.25852 -0.01176 0.00162 -0.04141 -0.03983 2.21869 A20 1.97093 0.00620 0.00061 0.02545 0.02602 1.99695 A21 2.05267 0.00557 -0.00241 0.01682 0.01437 2.06703 A22 2.11752 -0.00022 0.00212 -0.00697 -0.00486 2.11266 A23 2.16164 -0.00292 0.00152 -0.01587 -0.01435 2.14729 A24 2.00398 0.00314 -0.00365 0.02279 0.01914 2.02313 D1 -0.16930 0.00548 -0.08742 0.16984 0.06833 -0.10097 D2 -2.94081 -0.00691 -0.21021 -0.03024 -0.22633 3.11604 D3 3.12462 0.00066 -0.09537 0.03889 -0.07060 3.05403 D4 0.35311 -0.01172 -0.21816 -0.16119 -0.36526 -0.01215 D5 0.78617 -0.00306 -0.03030 -0.13394 -0.17415 0.61202 D6 2.92155 -0.00297 -0.02539 -0.11088 -0.14642 2.77514 D7 -1.37138 -0.00143 -0.03834 -0.07779 -0.12663 -1.49801 D8 -2.66635 0.00136 0.05405 0.00013 0.06464 -2.60170 D9 -0.53096 0.00145 0.05896 0.02320 0.09237 -0.43859 D10 1.45929 0.00299 0.04601 0.05628 0.11216 1.57145 D11 -3.08250 -0.00003 0.00969 0.01735 0.02689 -3.05561 D12 -1.10180 0.00241 -0.00192 0.05332 0.05126 -1.05055 D13 1.06550 0.00149 0.00742 0.03732 0.04455 1.11005 D14 1.07212 -0.00068 0.00361 -0.00612 -0.00244 1.06969 D15 3.05283 0.00176 -0.00799 0.02985 0.02193 3.07475 D16 -1.06306 0.00084 0.00135 0.01385 0.01522 -1.04784 D17 -0.91701 -0.00289 0.00699 -0.04020 -0.03308 -0.95009 D18 1.06369 -0.00045 -0.00461 -0.00423 -0.00872 1.05497 D19 -3.05220 -0.00137 0.00473 -0.02023 -0.01543 -3.06762 D20 0.53285 -0.00157 -0.00450 -0.05729 -0.06178 0.47107 D21 -2.66038 -0.00107 -0.00959 -0.03583 -0.04540 -2.70578 D22 -1.60252 0.00064 -0.00247 -0.03948 -0.04196 -1.64447 D23 1.48744 0.00115 -0.00756 -0.01802 -0.02558 1.46186 D24 2.70779 -0.00211 0.00621 -0.07293 -0.06673 2.64105 D25 -0.48544 -0.00161 0.00111 -0.05146 -0.05036 -0.53580 D26 3.09647 0.00031 -0.00425 0.01422 0.00996 3.10643 D27 -0.05476 0.00007 -0.00465 0.00816 0.00351 -0.05126 D28 0.00854 -0.00020 0.00099 -0.00820 -0.00720 0.00135 D29 3.14050 -0.00044 0.00059 -0.01425 -0.01365 3.12684 Item Value Threshold Converged? Maximum Force 0.020023 0.000450 NO RMS Force 0.005373 0.000300 NO Maximum Displacement 0.234983 0.001800 NO RMS Displacement 0.093242 0.001200 NO Predicted change in Energy=-1.053180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704256 -0.323619 0.371485 2 1 0 1.524186 -0.677468 0.969625 3 1 0 0.190043 -1.077041 -0.195346 4 6 0 0.363989 0.943912 0.325400 5 6 0 0.986011 2.041636 1.190365 6 1 0 -0.448086 1.261374 -0.303814 7 6 0 2.485416 1.866710 1.490859 8 1 0 0.816471 3.004095 0.720650 9 1 0 0.450026 2.062805 2.135239 10 1 0 2.782562 2.655925 2.179678 11 1 0 2.648072 0.933942 2.021641 12 6 0 3.412078 1.914363 0.292690 13 6 0 3.207920 2.541264 -0.841978 14 1 0 4.344097 1.392894 0.429806 15 1 0 3.949069 2.536082 -1.618484 16 1 0 2.302482 3.072070 -1.061829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074832 0.000000 3 H 1.073945 1.815696 0.000000 4 C 1.313218 2.095222 2.094203 0.000000 5 C 2.518805 2.780627 3.504269 1.529729 0.000000 6 H 2.072710 3.044768 2.426347 1.075248 2.213145 7 C 3.036950 2.769203 4.096058 2.590424 1.539191 8 H 3.347864 3.757227 4.229318 2.146000 1.084299 9 H 2.978335 3.165687 3.918909 2.129516 1.086515 10 H 4.057906 3.762878 5.128053 3.495544 2.140955 11 H 2.843043 2.228565 3.873112 2.845060 2.163436 12 C 3.513840 3.277189 4.423595 3.199014 2.589946 13 C 3.993542 4.059199 4.755822 3.464426 3.052364 14 H 4.024706 3.539732 4.873147 4.006712 3.503721 15 H 4.760953 4.785944 5.404651 4.377954 4.112641 16 H 4.017390 4.334926 4.735854 3.195499 2.804865 6 7 8 9 10 6 H 0.000000 7 C 3.491806 0.000000 8 H 2.384472 2.161537 0.000000 9 H 2.719904 2.143942 1.738209 0.000000 10 H 4.306924 1.088866 2.472954 2.407175 0.000000 11 H 3.886020 1.085469 3.054975 2.473589 1.734441 12 C 3.960187 1.515448 2.847427 3.491529 2.122953 13 C 3.910770 2.533607 2.893968 4.086407 3.053602 14 H 4.849795 2.192039 3.889050 4.303612 2.663774 15 H 4.763214 3.501193 3.937481 5.153419 3.975064 16 H 3.379176 2.828882 2.321655 3.830333 3.303184 11 12 13 14 15 11 H 0.000000 12 C 2.129367 0.000000 13 C 3.331250 1.312310 0.000000 14 H 2.370881 1.076750 2.055988 0.000000 15 H 4.184489 2.080259 1.073447 2.378742 0.000000 16 H 3.768131 2.099097 1.072338 3.035259 1.818900 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 1.927877 -0.779480 -0.594168 2 1 0 1.565138 -0.470047 -1.557462 3 1 0 2.659800 -1.565239 -0.609294 4 6 0 1.495514 -0.244307 0.524399 5 6 0 0.539641 0.947360 0.603833 6 1 0 1.866344 -0.598021 1.469667 7 6 0 -0.528622 1.003870 -0.502843 8 1 0 0.060242 0.955143 1.576366 9 1 0 1.135240 1.854378 0.548199 10 1 0 -1.081665 1.934571 -0.386355 11 1 0 -0.048964 1.064335 -1.474704 12 6 0 -1.525953 -0.136999 -0.521026 13 6 0 -1.912296 -0.867527 0.498398 14 1 0 -1.970809 -0.324013 -1.483585 15 1 0 -2.653056 -1.635362 0.380099 16 1 0 -1.509228 -0.753245 1.485506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5073897 2.3514369 2.1518177 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 222.3254863605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.684399976 A.U. after 12 cycles Convg = 0.2948D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001918952 -0.004850464 -0.001690707 2 1 -0.001881262 0.000296636 0.000474368 3 1 0.000195591 0.001611461 -0.001674412 4 6 0.001836415 0.004906691 0.007512966 5 6 -0.002312158 -0.001638440 -0.006664808 6 1 -0.000775862 -0.001091733 0.000241549 7 6 0.001086452 -0.000302084 0.002266570 8 1 0.000809328 -0.000256198 0.000047365 9 1 -0.000372850 0.000973885 0.000241671 10 1 0.000471498 -0.000717126 0.000091132 11 1 -0.001079330 0.000675764 -0.000834985 12 6 0.001857198 -0.001845249 0.003210434 13 6 -0.001317057 0.001012442 -0.003843796 14 1 0.000317512 0.000736813 0.000495546 15 1 -0.000133775 0.000161922 -0.000189892 16 1 -0.000620651 0.000325680 0.000316999 ------------------------------------------------------------------- Cartesian Forces: Max 0.007512966 RMS 0.002165795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005566066 RMS 0.001416502 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.18D-03 DEPred=-1.05D-02 R= 8.71D-01 SS= 1.41D+00 RLast= 5.98D-01 DXNew= 2.4000D+00 1.7938D+00 Trust test= 8.71D-01 RLast= 5.98D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00240 0.01261 0.01553 Eigenvalues --- 0.02682 0.02683 0.02804 0.03555 0.03629 Eigenvalues --- 0.03844 0.05233 0.05336 0.09686 0.09789 Eigenvalues --- 0.13062 0.13188 0.13927 0.15923 0.15997 Eigenvalues --- 0.16008 0.16040 0.16122 0.21522 0.21782 Eigenvalues --- 0.22089 0.24720 0.27931 0.28532 0.30820 Eigenvalues --- 0.36987 0.37223 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37233 0.37272 0.37360 0.38072 Eigenvalues --- 0.53973 0.65695 RFO step: Lambda=-1.38537217D-03 EMin= 2.36315162D-03 Quartic linear search produced a step of 0.07548. Iteration 1 RMS(Cart)= 0.07631783 RMS(Int)= 0.00320554 Iteration 2 RMS(Cart)= 0.00446327 RMS(Int)= 0.00043239 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00043231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00127 -0.00006 -0.00242 -0.00247 2.02867 R2 2.02946 -0.00034 -0.00026 -0.00007 -0.00033 2.02913 R3 2.48162 0.00280 -0.00137 0.01365 0.01228 2.49390 R4 2.89077 -0.00390 -0.00466 -0.00998 -0.01464 2.87613 R5 2.03192 0.00012 -0.00036 0.00255 0.00220 2.03412 R6 2.90865 0.00086 -0.00118 0.00635 0.00517 2.91382 R7 2.04903 -0.00037 -0.00035 -0.00154 -0.00189 2.04714 R8 2.05322 0.00041 -0.00095 0.00316 0.00221 2.05543 R9 2.05766 -0.00033 -0.00047 -0.00039 -0.00085 2.05680 R10 2.05124 -0.00115 0.00002 -0.00288 -0.00286 2.04838 R11 2.86378 0.00008 -0.00059 0.00484 0.00425 2.86803 R12 2.47991 0.00425 -0.00043 0.00789 0.00746 2.48736 R13 2.03476 -0.00002 -0.00026 -0.00013 -0.00039 2.03437 R14 2.02852 0.00004 -0.00014 0.00020 0.00007 2.02859 R15 2.02642 0.00062 0.00004 0.00037 0.00041 2.02683 A1 2.01309 0.00117 0.00175 0.00488 0.00640 2.01950 A2 2.13524 0.00098 0.00253 0.00596 0.00827 2.14351 A3 2.13478 -0.00215 -0.00360 -0.01113 -0.01496 2.11982 A4 2.17417 0.00557 0.00535 0.01898 0.02297 2.19714 A5 2.09578 -0.00384 -0.00928 -0.00959 -0.02024 2.07554 A6 2.01099 -0.00166 0.00753 -0.00670 -0.00052 2.01047 A7 2.00970 0.00094 -0.00211 0.00802 0.00586 2.01556 A8 1.90544 0.00005 0.00185 -0.00113 0.00075 1.90620 A9 1.88086 -0.00009 -0.00212 0.00672 0.00453 1.88539 A10 1.91534 -0.00077 0.00161 -0.00852 -0.00690 1.90844 A11 1.88914 -0.00018 -0.00032 0.00074 0.00030 1.88944 A12 1.85698 0.00000 0.00139 -0.00667 -0.00529 1.85170 A13 1.88281 0.00091 0.00021 0.00238 0.00256 1.88537 A14 1.91676 0.00025 0.00098 -0.00397 -0.00298 1.91378 A15 2.02388 -0.00244 -0.00313 -0.00185 -0.00499 2.01890 A16 1.84690 -0.00029 0.00104 0.00020 0.00123 1.84813 A17 1.88651 0.00039 0.00051 -0.00322 -0.00273 1.88378 A18 1.89864 0.00133 0.00078 0.00656 0.00735 1.90599 A19 2.21869 -0.00260 -0.00301 -0.00499 -0.00800 2.21069 A20 1.99695 0.00111 0.00196 0.00201 0.00397 2.00092 A21 2.06703 0.00148 0.00108 0.00293 0.00401 2.07104 A22 2.11266 0.00067 -0.00037 0.00380 0.00343 2.11610 A23 2.14729 -0.00077 -0.00108 -0.00299 -0.00407 2.14322 A24 2.02313 0.00010 0.00144 -0.00074 0.00070 2.02382 D1 -0.10097 0.00179 0.00516 0.04814 0.05229 -0.04868 D2 3.11604 0.00076 -0.01708 0.00315 -0.01293 3.10311 D3 3.05403 0.00191 -0.00533 0.07507 0.06874 3.12276 D4 -0.01215 0.00089 -0.02757 0.03008 0.00352 -0.00863 D5 0.61202 -0.00058 -0.01314 -0.07806 -0.09187 0.52015 D6 2.77514 -0.00087 -0.01105 -0.08438 -0.09612 2.67902 D7 -1.49801 -0.00089 -0.00956 -0.08923 -0.09953 -1.59754 D8 -2.60170 0.00030 0.00488 -0.03521 -0.02960 -2.63131 D9 -0.43859 0.00001 0.00697 -0.04153 -0.03385 -0.47244 D10 1.57145 -0.00001 0.00847 -0.04638 -0.03727 1.53418 D11 -3.05561 -0.00014 0.00203 0.04096 0.04297 -3.01263 D12 -1.05055 0.00014 0.00387 0.04042 0.04427 -1.00628 D13 1.11005 0.00029 0.00336 0.04457 0.04792 1.15796 D14 1.06969 -0.00029 -0.00018 0.04334 0.04317 1.11286 D15 3.07475 0.00000 0.00165 0.04280 0.04447 3.11922 D16 -1.04784 0.00014 0.00115 0.04696 0.04812 -0.99972 D17 -0.95009 0.00022 -0.00250 0.05546 0.05297 -0.89712 D18 1.05497 0.00051 -0.00066 0.05492 0.05427 1.10924 D19 -3.06762 0.00065 -0.00116 0.05908 0.05791 -3.00971 D20 0.47107 -0.00056 -0.00466 -0.14151 -0.14616 0.32491 D21 -2.70578 -0.00049 -0.00343 -0.14327 -0.14669 -2.85246 D22 -1.64447 -0.00040 -0.00317 -0.14089 -0.14406 -1.78853 D23 1.46186 -0.00033 -0.00193 -0.14265 -0.14458 1.31728 D24 2.64105 -0.00095 -0.00504 -0.14280 -0.14785 2.49320 D25 -0.53580 -0.00088 -0.00380 -0.14457 -0.14837 -0.68417 D26 3.10643 0.00003 0.00075 -0.00161 -0.00086 3.10557 D27 -0.05126 0.00016 0.00026 0.00424 0.00450 -0.04676 D28 0.00135 -0.00004 -0.00054 0.00024 -0.00030 0.00104 D29 3.12684 0.00010 -0.00103 0.00609 0.00506 3.13190 Item Value Threshold Converged? Maximum Force 0.005566 0.000450 NO RMS Force 0.001417 0.000300 NO Maximum Displacement 0.350522 0.001800 NO RMS Displacement 0.076821 0.001200 NO Predicted change in Energy=-9.067704D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714275 -0.305837 0.333308 2 1 0 1.545180 -0.685855 0.896901 3 1 0 0.199933 -1.022530 -0.278891 4 6 0 0.356204 0.964184 0.355300 5 6 0 0.996432 2.057154 1.199074 6 1 0 -0.465333 1.284155 -0.262241 7 6 0 2.492942 1.860879 1.514461 8 1 0 0.855095 3.013643 0.710511 9 1 0 0.454732 2.116421 2.140407 10 1 0 2.791226 2.630162 2.224303 11 1 0 2.637118 0.915014 2.023886 12 6 0 3.431074 1.934707 0.323721 13 6 0 3.170327 2.469705 -0.850297 14 1 0 4.411995 1.527310 0.499123 15 1 0 3.913410 2.503251 -1.624293 16 1 0 2.213986 2.886582 -1.099284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073524 0.000000 3 H 1.073771 1.818111 0.000000 4 C 1.319717 2.104667 2.091328 0.000000 5 C 2.532368 2.813633 3.507598 1.521982 0.000000 6 H 2.067420 3.044127 2.400760 1.076411 2.206746 7 C 3.041946 2.786662 4.097322 2.591016 1.541926 8 H 3.343809 3.767922 4.206999 2.139006 1.083301 9 H 3.033200 3.253941 3.971264 2.126961 1.087685 10 H 4.063210 3.782934 5.130588 3.492561 2.144928 11 H 2.836522 2.241697 3.872562 2.826511 2.162556 12 C 3.521523 3.279097 4.421387 3.224552 2.590119 13 C 3.890598 3.956181 4.620114 3.411649 3.015948 14 H 4.130504 3.643481 4.984823 4.097223 3.526576 15 H 4.685898 4.704819 5.294445 4.352151 4.084013 16 H 3.806966 4.146608 4.473322 3.043482 2.729989 6 7 8 9 10 6 H 0.000000 7 C 3.498667 0.000000 8 H 2.383465 2.158180 0.000000 9 H 2.704053 2.147419 1.734905 0.000000 10 H 4.312750 1.088414 2.487414 2.393778 0.000000 11 H 3.871414 1.083956 3.050377 2.493946 1.733680 12 C 3.993565 1.517697 2.819464 3.491702 2.122564 13 C 3.869027 2.534088 2.844696 4.055068 3.102037 14 H 4.942381 2.196576 3.860753 4.324442 2.611402 15 H 4.744973 3.504589 3.881379 5.126895 4.010872 16 H 3.232208 2.821622 2.266736 3.766128 3.383074 11 12 13 14 15 11 H 0.000000 12 C 2.135580 0.000000 13 C 3.310937 1.316256 0.000000 14 H 2.418677 1.076543 2.061743 0.000000 15 H 4.178591 2.085820 1.073483 2.389548 0.000000 16 H 3.717568 2.100550 1.072552 3.038712 1.819510 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 -1.895447 -0.779766 0.632104 2 1 0 -1.506934 -0.494727 1.591408 3 1 0 -2.606755 -1.584124 0.637922 4 6 0 -1.508989 -0.210286 -0.493949 5 6 0 -0.528530 0.947220 -0.617674 6 1 0 -1.913350 -0.569676 -1.424536 7 6 0 0.549391 1.024044 0.482198 8 1 0 -0.048768 0.905958 -1.588068 9 1 0 -1.097989 1.873789 -0.601998 10 1 0 1.094713 1.957323 0.354690 11 1 0 0.074291 1.088356 1.454363 12 6 0 1.558874 -0.109188 0.493841 13 6 0 1.824779 -0.935083 -0.495968 14 1 0 2.120058 -0.201093 1.407937 15 1 0 2.583201 -1.689142 -0.403458 16 1 0 1.301063 -0.908308 -1.431581 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4078685 2.4053006 2.1705077 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 222.5576936230 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.685436153 A.U. after 13 cycles Convg = 0.5766D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000656035 0.004555144 -0.001443822 2 1 -0.000903931 0.000451791 0.000530220 3 1 -0.000472739 0.000544978 0.000201616 4 6 0.004743996 -0.004274012 -0.000095256 5 6 -0.000907573 -0.000838366 -0.001019013 6 1 -0.001082916 -0.000421486 0.001714418 7 6 -0.000346616 -0.000178524 -0.000230480 8 1 0.000060035 0.000290301 -0.000488292 9 1 0.000183117 0.000488780 0.000083511 10 1 0.000267822 -0.000378262 0.000084928 11 1 0.000051780 -0.000556274 -0.000394575 12 6 -0.000997945 0.001221677 -0.000336537 13 6 -0.000035799 -0.000877020 0.000647265 14 1 0.000112854 0.000371540 0.000663672 15 1 0.000021780 -0.000101042 0.000077919 16 1 -0.000037831 -0.000299224 0.000004425 ------------------------------------------------------------------- Cartesian Forces: Max 0.004743996 RMS 0.001280908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005882508 RMS 0.000907899 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.04D-03 DEPred=-9.07D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 4.37D-01 DXNew= 3.0169D+00 1.3097D+00 Trust test= 1.14D+00 RLast= 4.37D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.00238 0.00256 0.01262 0.02125 Eigenvalues --- 0.02682 0.02694 0.02929 0.03581 0.03605 Eigenvalues --- 0.03792 0.05231 0.05334 0.09706 0.09767 Eigenvalues --- 0.13060 0.13275 0.13926 0.15822 0.15941 Eigenvalues --- 0.16029 0.16074 0.16199 0.20198 0.21834 Eigenvalues --- 0.22110 0.25959 0.27939 0.28559 0.30745 Eigenvalues --- 0.37023 0.37202 0.37225 0.37227 0.37230 Eigenvalues --- 0.37232 0.37233 0.37327 0.37428 0.38181 Eigenvalues --- 0.56459 0.71774 RFO step: Lambda=-1.47775406D-03 EMin= 1.07487474D-03 Quartic linear search produced a step of 0.57520. Iteration 1 RMS(Cart)= 0.14068025 RMS(Int)= 0.02391535 Iteration 2 RMS(Cart)= 0.04314326 RMS(Int)= 0.00106537 Iteration 3 RMS(Cart)= 0.00155447 RMS(Int)= 0.00008265 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00008264 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02867 -0.00058 -0.00142 -0.00219 -0.00361 2.02505 R2 2.02913 -0.00025 -0.00019 -0.00060 -0.00079 2.02834 R3 2.49390 -0.00588 0.00706 -0.00881 -0.00174 2.49216 R4 2.87613 -0.00180 -0.00842 -0.01191 -0.02033 2.85580 R5 2.03412 -0.00028 0.00126 0.00046 0.00173 2.03585 R6 2.91382 -0.00073 0.00297 -0.00086 0.00212 2.91593 R7 2.04714 0.00047 -0.00108 0.00120 0.00011 2.04725 R8 2.05543 0.00001 0.00127 0.00158 0.00286 2.05828 R9 2.05680 -0.00014 -0.00049 -0.00010 -0.00059 2.05621 R10 2.04838 0.00031 -0.00164 0.00069 -0.00095 2.04743 R11 2.86803 -0.00139 0.00244 -0.00421 -0.00177 2.86626 R12 2.48736 -0.00116 0.00429 -0.00173 0.00256 2.48992 R13 2.03437 0.00007 -0.00022 0.00024 0.00002 2.03439 R14 2.02859 -0.00004 0.00004 -0.00003 0.00001 2.02860 R15 2.02683 -0.00008 0.00023 -0.00046 -0.00023 2.02660 A1 2.01950 0.00072 0.00368 0.00576 0.00933 2.02883 A2 2.14351 -0.00018 0.00476 0.00235 0.00700 2.15051 A3 2.11982 -0.00052 -0.00860 -0.00726 -0.01598 2.10384 A4 2.19714 0.00171 0.01321 0.01627 0.02916 2.22630 A5 2.07554 -0.00078 -0.01164 -0.00979 -0.02176 2.05378 A6 2.01047 -0.00093 -0.00030 -0.00679 -0.00741 2.00306 A7 2.01556 0.00022 0.00337 0.00516 0.00852 2.02408 A8 1.90620 -0.00031 0.00043 -0.00109 -0.00065 1.90555 A9 1.88539 0.00037 0.00261 0.00463 0.00724 1.89262 A10 1.90844 0.00030 -0.00397 0.00177 -0.00222 1.90622 A11 1.88944 -0.00062 0.00017 -0.00732 -0.00721 1.88223 A12 1.85170 0.00002 -0.00304 -0.00395 -0.00703 1.84467 A13 1.88537 -0.00016 0.00147 -0.00119 0.00027 1.88564 A14 1.91378 0.00036 -0.00171 0.00242 0.00071 1.91449 A15 2.01890 0.00015 -0.00287 0.00366 0.00079 2.01968 A16 1.84813 0.00005 0.00071 -0.00036 0.00035 1.84848 A17 1.88378 -0.00002 -0.00157 -0.00294 -0.00452 1.87926 A18 1.90599 -0.00039 0.00423 -0.00199 0.00223 1.90823 A19 2.21069 0.00044 -0.00460 0.00380 -0.00082 2.20987 A20 2.00092 -0.00074 0.00228 -0.00599 -0.00373 1.99720 A21 2.07104 0.00031 0.00231 0.00254 0.00483 2.07587 A22 2.11610 -0.00009 0.00197 0.00032 0.00229 2.11838 A23 2.14322 -0.00005 -0.00234 -0.00030 -0.00265 2.14057 A24 2.02382 0.00013 0.00040 -0.00012 0.00027 2.02409 D1 -0.04868 0.00035 0.03008 -0.01586 0.01410 -0.03458 D2 3.10311 0.00112 -0.00744 0.02276 0.01544 3.11856 D3 3.12276 -0.00067 0.03954 -0.05162 -0.01221 3.11055 D4 -0.00863 0.00009 0.00202 -0.01301 -0.01087 -0.01950 D5 0.52015 -0.00032 -0.05284 -0.13084 -0.18375 0.33640 D6 2.67902 -0.00001 -0.05529 -0.12557 -0.18093 2.49809 D7 -1.59754 0.00005 -0.05725 -0.12832 -0.18569 -1.78323 D8 -2.63131 -0.00107 -0.01703 -0.16822 -0.18514 -2.81645 D9 -0.47244 -0.00075 -0.01947 -0.16294 -0.18232 -0.65476 D10 1.53418 -0.00069 -0.02144 -0.16570 -0.18708 1.34710 D11 -3.01263 -0.00011 0.02472 0.00954 0.03426 -2.97837 D12 -1.00628 0.00005 0.02546 0.00973 0.03520 -0.97108 D13 1.15796 -0.00006 0.02756 0.01181 0.03938 1.19735 D14 1.11286 -0.00010 0.02483 0.00576 0.03061 1.14347 D15 3.11922 0.00006 0.02558 0.00595 0.03155 -3.13242 D16 -0.99972 -0.00006 0.02768 0.00803 0.03573 -0.96400 D17 -0.89712 0.00005 0.03047 0.01348 0.04393 -0.85320 D18 1.10924 0.00021 0.03121 0.01367 0.04486 1.15410 D19 -3.00971 0.00009 0.03331 0.01575 0.04905 -2.96066 D20 0.32491 -0.00078 -0.08407 -0.19532 -0.27938 0.04553 D21 -2.85246 -0.00061 -0.08438 -0.18355 -0.26793 -3.12040 D22 -1.78853 -0.00066 -0.08286 -0.19399 -0.27684 -2.06538 D23 1.31728 -0.00048 -0.08316 -0.18222 -0.26540 1.05188 D24 2.49320 -0.00051 -0.08504 -0.19097 -0.27600 2.21720 D25 -0.68417 -0.00034 -0.08534 -0.17920 -0.26455 -0.94872 D26 3.10557 0.00013 -0.00050 0.00766 0.00718 3.11275 D27 -0.04676 -0.00016 0.00259 -0.00337 -0.00077 -0.04752 D28 0.00104 -0.00003 -0.00017 -0.00438 -0.00457 -0.00352 D29 3.13190 -0.00032 0.00291 -0.01541 -0.01251 3.11939 Item Value Threshold Converged? Maximum Force 0.005883 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.823986 0.001800 NO RMS Displacement 0.175477 0.001200 NO Predicted change in Energy=-1.174470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763468 -0.224080 0.197079 2 1 0 1.673301 -0.608434 0.612805 3 1 0 0.191017 -0.905234 -0.403265 4 6 0 0.346220 1.011881 0.390782 5 6 0 1.001198 2.084355 1.230189 6 1 0 -0.571542 1.310905 -0.087680 7 6 0 2.493547 1.868672 1.557853 8 1 0 0.878384 3.043394 0.741487 9 1 0 0.460513 2.162505 2.172474 10 1 0 2.787942 2.613690 2.294224 11 1 0 2.626435 0.906976 2.038842 12 6 0 3.447812 1.979196 0.384086 13 6 0 3.133239 2.284582 -0.858443 14 1 0 4.480797 1.804871 0.632111 15 1 0 3.884094 2.365121 -1.621404 16 1 0 2.122171 2.450547 -1.175151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071612 0.000000 3 H 1.073352 1.821443 0.000000 4 C 1.318793 2.106148 2.080848 0.000000 5 C 2.540217 2.843237 3.501743 1.511225 0.000000 6 H 2.054147 3.035434 2.364817 1.077324 2.192832 7 C 3.037185 2.775243 4.103923 2.589819 1.543046 8 H 3.314509 3.739558 4.168284 2.129140 1.083359 9 H 3.112837 3.403164 4.014733 2.124012 1.089197 10 H 4.068102 3.801536 5.138413 3.485813 2.145885 11 H 2.853424 2.288780 3.896057 2.815402 2.163686 12 C 3.477801 3.145954 4.421150 3.248941 2.590921 13 C 3.608785 3.558866 4.363346 3.308747 2.991333 14 H 4.257280 3.702221 5.178695 4.216847 3.541669 15 H 4.444002 4.326814 5.081132 4.289138 4.064665 16 H 3.298898 3.571503 3.947966 2.770543 2.678869 6 7 8 9 10 6 H 0.000000 7 C 3.523302 0.000000 8 H 2.406516 2.157586 0.000000 9 H 2.626530 2.144138 1.731562 0.000000 10 H 4.319357 1.088100 2.498409 2.373882 0.000000 11 H 3.861646 1.083452 3.050097 2.507076 1.733256 12 C 4.101753 1.516761 2.803964 3.486530 2.118169 13 C 3.907368 2.533905 2.867045 4.042874 3.188550 14 H 5.127204 2.193223 3.810942 4.320104 2.506504 15 H 4.828702 3.505389 3.882989 5.114242 4.073754 16 H 3.120491 2.818831 2.360504 3.748423 3.536443 11 12 13 14 15 11 H 0.000000 12 C 2.136008 0.000000 13 C 3.247908 1.317610 0.000000 14 H 2.494747 1.076551 2.065862 0.000000 15 H 4.135854 2.088365 1.073489 2.397554 0.000000 16 H 3.600923 2.100170 1.072430 3.040758 1.819564 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 -1.768800 -0.855306 0.646829 2 1 0 -1.226525 -0.747395 1.564786 3 1 0 -2.529167 -1.612719 0.630981 4 6 0 -1.535676 -0.117298 -0.420978 5 6 0 -0.537838 1.008793 -0.562539 6 1 0 -2.119834 -0.316350 -1.304022 7 6 0 0.599399 1.038969 0.479946 8 1 0 -0.109240 0.981633 -1.557141 9 1 0 -1.074324 1.954548 -0.498673 10 1 0 1.136529 1.978312 0.365549 11 1 0 0.179045 1.056884 1.478369 12 6 0 1.612389 -0.085649 0.381704 13 6 0 1.639564 -1.041947 -0.524304 14 1 0 2.384633 -0.056042 1.131187 15 1 0 2.414591 -1.784699 -0.529871 16 1 0 0.890061 -1.139540 -1.285112 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2359185 2.5772356 2.2028546 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.6876462698 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.686638386 A.U. after 13 cycles Convg = 0.3600D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001911426 0.004066421 0.001597323 2 1 0.000695454 0.000300655 0.000169727 3 1 0.000720382 -0.000555047 -0.000275642 4 6 -0.000975190 -0.005587711 -0.003507494 5 6 0.003254976 0.000862889 0.002790546 6 1 -0.000788140 0.000890000 0.002047044 7 6 -0.001057581 0.001384126 -0.001685332 8 1 0.000629563 0.000932971 -0.001380653 9 1 -0.000433261 -0.000962204 -0.000891510 10 1 -0.000151293 -0.000190740 -0.000085302 11 1 0.000351543 -0.001745934 0.000353327 12 6 -0.002115917 0.001216679 -0.002164021 13 6 0.000593568 -0.000450566 0.001882762 14 1 0.000150775 0.000112361 0.000405998 15 1 0.000416812 -0.000198293 0.000288635 16 1 0.000619735 -0.000075608 0.000454592 ------------------------------------------------------------------- Cartesian Forces: Max 0.005587711 RMS 0.001604717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003948452 RMS 0.001126132 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.20D-03 DEPred=-1.17D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 8.15D-01 DXNew= 3.0169D+00 2.4438D+00 Trust test= 1.02D+00 RLast= 8.15D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00067 0.00255 0.00369 0.01270 0.02074 Eigenvalues --- 0.02682 0.02691 0.03082 0.03577 0.03605 Eigenvalues --- 0.03777 0.05271 0.05369 0.09768 0.09851 Eigenvalues --- 0.13216 0.13598 0.15037 0.15801 0.15974 Eigenvalues --- 0.16047 0.16077 0.16406 0.20330 0.21962 Eigenvalues --- 0.22562 0.27619 0.27743 0.28872 0.31060 Eigenvalues --- 0.37013 0.37181 0.37225 0.37228 0.37231 Eigenvalues --- 0.37232 0.37242 0.37323 0.37783 0.38556 Eigenvalues --- 0.56862 0.68138 RFO step: Lambda=-1.04537867D-03 EMin= 6.66918283D-04 Quartic linear search produced a step of 0.20364. Iteration 1 RMS(Cart)= 0.10218509 RMS(Int)= 0.00715993 Iteration 2 RMS(Cart)= 0.01186186 RMS(Int)= 0.00008232 Iteration 3 RMS(Cart)= 0.00011731 RMS(Int)= 0.00002415 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02505 0.00055 -0.00074 -0.00033 -0.00107 2.02399 R2 2.02834 0.00012 -0.00016 -0.00003 -0.00019 2.02815 R3 2.49216 -0.00395 -0.00036 -0.00692 -0.00728 2.48488 R4 2.85580 0.00159 -0.00414 -0.00141 -0.00555 2.85025 R5 2.03585 0.00001 0.00035 0.00051 0.00086 2.03671 R6 2.91593 -0.00128 0.00043 -0.00296 -0.00253 2.91341 R7 2.04725 0.00138 0.00002 0.00376 0.00379 2.05104 R8 2.05828 -0.00063 0.00058 -0.00007 0.00051 2.05880 R9 2.05621 -0.00023 -0.00012 -0.00047 -0.00059 2.05562 R10 2.04743 0.00175 -0.00019 0.00361 0.00342 2.05084 R11 2.86626 -0.00084 -0.00036 -0.00419 -0.00455 2.86172 R12 2.48992 -0.00303 0.00052 -0.00346 -0.00294 2.48698 R13 2.03439 0.00022 0.00000 0.00079 0.00079 2.03518 R14 2.02860 0.00007 0.00000 0.00031 0.00031 2.02891 R15 2.02660 -0.00073 -0.00005 -0.00125 -0.00130 2.02530 A1 2.02883 -0.00026 0.00190 0.00160 0.00347 2.03230 A2 2.15051 -0.00120 0.00142 -0.00480 -0.00341 2.14710 A3 2.10384 0.00145 -0.00325 0.00317 -0.00012 2.10372 A4 2.22630 -0.00259 0.00594 0.00198 0.00790 2.23420 A5 2.05378 0.00289 -0.00443 0.00881 0.00436 2.05814 A6 2.00306 -0.00031 -0.00151 -0.01089 -0.01241 1.99065 A7 2.02408 0.00160 0.00173 0.01011 0.01180 2.03588 A8 1.90555 -0.00005 -0.00013 0.00538 0.00517 1.91073 A9 1.89262 -0.00168 0.00147 -0.01491 -0.01340 1.87923 A10 1.90622 -0.00054 -0.00045 0.00129 0.00074 1.90696 A11 1.88223 -0.00007 -0.00147 -0.00643 -0.00787 1.87435 A12 1.84467 0.00067 -0.00143 0.00380 0.00238 1.84705 A13 1.88564 -0.00082 0.00006 -0.00455 -0.00447 1.88117 A14 1.91449 -0.00068 0.00014 0.00055 0.00065 1.91514 A15 2.01968 0.00276 0.00016 0.01034 0.01049 2.03017 A16 1.84848 0.00044 0.00007 -0.00062 -0.00055 1.84793 A17 1.87926 -0.00101 -0.00092 -0.00791 -0.00880 1.87046 A18 1.90823 -0.00087 0.00046 0.00103 0.00144 1.90967 A19 2.20987 0.00217 -0.00017 0.00757 0.00740 2.21727 A20 1.99720 -0.00142 -0.00076 -0.00782 -0.00859 1.98861 A21 2.07587 -0.00075 0.00098 0.00025 0.00123 2.07710 A22 2.11838 -0.00056 0.00047 -0.00134 -0.00088 2.11750 A23 2.14057 0.00004 -0.00054 -0.00090 -0.00144 2.13913 A24 2.02409 0.00052 0.00005 0.00221 0.00227 2.02636 D1 -0.03458 -0.00057 0.00287 -0.00951 -0.00666 -0.04124 D2 3.11856 0.00007 0.00314 0.00112 0.00429 3.12284 D3 3.11055 0.00005 -0.00249 0.00513 0.00262 3.11317 D4 -0.01950 0.00069 -0.00221 0.01575 0.01356 -0.00593 D5 0.33640 -0.00047 -0.03742 -0.17471 -0.21218 0.12422 D6 2.49809 -0.00004 -0.03684 -0.16104 -0.19787 2.30023 D7 -1.78323 -0.00018 -0.03781 -0.16171 -0.19954 -1.98278 D8 -2.81645 -0.00108 -0.03770 -0.18497 -0.22268 -3.03913 D9 -0.65476 -0.00065 -0.03713 -0.17129 -0.20837 -0.86313 D10 1.34710 -0.00078 -0.03810 -0.17196 -0.21004 1.13706 D11 -2.97837 0.00099 0.00698 0.10642 0.11341 -2.86496 D12 -0.97108 0.00071 0.00717 0.10349 0.11066 -0.86041 D13 1.19735 0.00108 0.00802 0.11320 0.12125 1.31860 D14 1.14347 0.00031 0.00623 0.09062 0.09684 1.24031 D15 -3.13242 0.00002 0.00642 0.08768 0.09409 -3.03833 D16 -0.96400 0.00039 0.00728 0.09740 0.10468 -0.85932 D17 -0.85320 -0.00017 0.00895 0.08889 0.09782 -0.75538 D18 1.15410 -0.00045 0.00914 0.08595 0.09507 1.24917 D19 -2.96066 -0.00008 0.00999 0.09567 0.10566 -2.85501 D20 0.04553 -0.00014 -0.05689 -0.06156 -0.11846 -0.07293 D21 -3.12040 -0.00020 -0.05456 -0.06176 -0.11635 3.04644 D22 -2.06538 -0.00014 -0.05638 -0.05656 -0.11292 -2.17830 D23 1.05188 -0.00020 -0.05405 -0.05676 -0.11080 0.94108 D24 2.21720 0.00033 -0.05620 -0.05215 -0.10834 2.10886 D25 -0.94872 0.00026 -0.05387 -0.05235 -0.10622 -1.05495 D26 3.11275 0.00004 0.00146 0.00261 0.00408 3.11683 D27 -0.04752 0.00003 -0.00016 0.00081 0.00066 -0.04687 D28 -0.00352 0.00011 -0.00093 0.00292 0.00198 -0.00155 D29 3.11939 0.00010 -0.00255 0.00111 -0.00144 3.11795 Item Value Threshold Converged? Maximum Force 0.003948 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.446227 0.001800 NO RMS Displacement 0.108740 0.001200 NO Predicted change in Energy=-8.661926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.749668 -0.201293 0.150439 2 1 0 1.739451 -0.528250 0.396554 3 1 0 0.131302 -0.903473 -0.375330 4 6 0 0.294779 0.995256 0.451134 5 6 0 0.998868 2.093347 1.208355 6 1 0 -0.709202 1.244283 0.148453 7 6 0 2.483788 1.856392 1.548543 8 1 0 0.900713 3.027890 0.665209 9 1 0 0.468561 2.239120 2.148815 10 1 0 2.767343 2.573381 2.315880 11 1 0 2.604633 0.876327 1.998719 12 6 0 3.467026 2.010809 0.407197 13 6 0 3.184452 2.249917 -0.855728 14 1 0 4.498722 1.928605 0.705042 15 1 0 3.960086 2.365075 -1.589120 16 1 0 2.178404 2.321558 -1.218174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071048 0.000000 3 H 1.073251 1.822838 0.000000 4 C 1.314941 2.100269 2.077243 0.000000 5 C 2.539027 2.842579 3.498808 1.508287 0.000000 6 H 2.053775 3.033039 2.365090 1.077778 2.182156 7 C 3.032480 2.750933 4.105159 2.595694 1.541708 8 H 3.273442 3.663576 4.138880 2.131803 1.085363 9 H 3.166724 3.513391 4.044867 2.111758 1.089468 10 H 4.056965 3.789524 5.126387 3.475821 2.141156 11 H 2.831660 2.299633 3.862792 2.782911 2.164323 12 C 3.513311 3.071067 4.498049 3.331131 2.596242 13 C 3.598469 3.372603 4.415470 3.410612 3.010271 14 H 4.347351 3.707409 5.316224 4.313786 3.539696 15 H 4.463081 4.152764 5.178443 4.412881 4.082709 16 H 3.206113 3.304759 3.911756 2.844944 2.707661 6 7 8 9 10 6 H 0.000000 7 C 3.539790 0.000000 8 H 2.457665 2.158428 0.000000 9 H 2.525525 2.137276 1.734936 0.000000 10 H 4.307042 1.087789 2.532904 2.328957 0.000000 11 H 3.813185 1.085260 3.051363 2.538216 1.734087 12 C 4.253868 1.514355 2.772541 3.475076 2.109293 13 C 4.144902 2.535016 2.852008 4.050118 3.215230 14 H 5.282098 2.185559 3.762404 4.292214 2.451165 15 H 5.106621 3.504731 3.857601 5.116519 4.088405 16 H 3.371417 2.822120 2.382966 3.777165 3.591629 11 12 13 14 15 11 H 0.000000 12 C 2.136285 0.000000 13 C 3.220373 1.316054 0.000000 14 H 2.523581 1.076971 2.065563 0.000000 15 H 4.114147 2.086598 1.073654 2.396626 0.000000 16 H 3.552289 2.097366 1.071743 3.039252 1.820409 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 -1.744327 -0.921345 0.606511 2 1 0 -1.068609 -0.974391 1.435809 3 1 0 -2.557701 -1.621551 0.607238 4 6 0 -1.601490 -0.064307 -0.380482 5 6 0 -0.550685 1.006457 -0.536055 6 1 0 -2.320335 -0.094297 -1.182958 7 6 0 0.587967 1.014033 0.503309 8 1 0 -0.125017 0.953616 -1.533064 9 1 0 -1.051450 1.972248 -0.477550 10 1 0 1.089103 1.977439 0.440081 11 1 0 0.171026 0.961321 1.503894 12 6 0 1.649977 -0.053627 0.343593 13 6 0 1.665552 -1.030702 -0.537928 14 1 0 2.473453 0.042841 1.030941 15 1 0 2.480730 -1.727905 -0.584058 16 1 0 0.866833 -1.192387 -1.234017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3376329 2.5383679 2.1507750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.3657197323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687385821 A.U. after 12 cycles Convg = 0.6939D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000380817 0.000002619 0.000029511 2 1 0.000987281 -0.000101646 0.000080347 3 1 0.000708436 -0.000829721 -0.000138304 4 6 -0.003726947 -0.000443036 -0.002571159 5 6 0.003195952 0.001353977 0.004081329 6 1 -0.000085117 0.000649341 0.001034048 7 6 -0.000650708 0.001562240 -0.000312268 8 1 0.000258890 -0.000067993 -0.000897070 9 1 -0.000726843 -0.000441901 -0.001152280 10 1 -0.000184044 -0.000165080 0.000082520 11 1 0.000059758 -0.000813157 0.000066052 12 6 -0.000415826 -0.000224223 -0.000654635 13 6 0.000057025 -0.000508594 0.000059488 14 1 0.000164064 -0.000112710 -0.000260240 15 1 0.000220128 -0.000104416 0.000298188 16 1 -0.000242868 0.000244299 0.000254473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081329 RMS 0.001129431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003554380 RMS 0.000811730 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -7.47D-04 DEPred=-8.66D-04 R= 8.63D-01 SS= 1.41D+00 RLast= 6.61D-01 DXNew= 4.1099D+00 1.9831D+00 Trust test= 8.63D-01 RLast= 6.61D-01 DXMaxT set to 2.44D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00270 0.00428 0.01284 0.02068 Eigenvalues --- 0.02681 0.02701 0.03059 0.03525 0.03564 Eigenvalues --- 0.04045 0.05212 0.05320 0.09840 0.09926 Eigenvalues --- 0.13156 0.13532 0.13726 0.15850 0.15941 Eigenvalues --- 0.16024 0.16068 0.16112 0.21013 0.21922 Eigenvalues --- 0.22925 0.26438 0.27821 0.28519 0.31382 Eigenvalues --- 0.37007 0.37091 0.37221 0.37229 0.37230 Eigenvalues --- 0.37233 0.37238 0.37252 0.37389 0.38368 Eigenvalues --- 0.55768 0.68727 RFO step: Lambda=-7.81611967D-04 EMin= 8.83564637D-04 Quartic linear search produced a step of 0.18538. Iteration 1 RMS(Cart)= 0.12227051 RMS(Int)= 0.00878031 Iteration 2 RMS(Cart)= 0.01319332 RMS(Int)= 0.00009165 Iteration 3 RMS(Cart)= 0.00015419 RMS(Int)= 0.00001889 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02399 0.00096 -0.00020 0.00235 0.00215 2.02614 R2 2.02815 0.00020 -0.00004 0.00067 0.00063 2.02878 R3 2.48488 0.00157 -0.00135 0.00193 0.00058 2.48546 R4 2.85025 0.00212 -0.00103 0.00897 0.00794 2.85819 R5 2.03671 -0.00006 0.00016 0.00029 0.00045 2.03716 R6 2.91341 -0.00104 -0.00047 -0.00379 -0.00426 2.90915 R7 2.05104 0.00037 0.00070 0.00251 0.00321 2.05425 R8 2.05880 -0.00070 0.00010 -0.00131 -0.00122 2.05758 R9 2.05562 -0.00010 -0.00011 -0.00019 -0.00029 2.05533 R10 2.05084 0.00077 0.00063 0.00325 0.00388 2.05472 R11 2.86172 0.00002 -0.00084 -0.00079 -0.00163 2.86009 R12 2.48698 -0.00066 -0.00054 -0.00164 -0.00219 2.48479 R13 2.03518 0.00009 0.00015 0.00071 0.00086 2.03604 R14 2.02891 -0.00006 0.00006 0.00007 0.00013 2.02904 R15 2.02530 0.00016 -0.00024 0.00005 -0.00019 2.02511 A1 2.03230 -0.00064 0.00064 -0.00399 -0.00341 2.02888 A2 2.14710 -0.00090 -0.00063 -0.00839 -0.00908 2.13802 A3 2.10372 0.00154 -0.00002 0.01218 0.01210 2.11582 A4 2.23420 -0.00355 0.00147 -0.01592 -0.01446 2.21974 A5 2.05814 0.00281 0.00081 0.02247 0.02327 2.08141 A6 1.99065 0.00074 -0.00230 -0.00639 -0.00870 1.98194 A7 2.03588 -0.00137 0.00219 -0.00246 -0.00028 2.03561 A8 1.91073 0.00000 0.00096 -0.00578 -0.00484 1.90588 A9 1.87923 -0.00016 -0.00248 -0.00636 -0.00883 1.87040 A10 1.90696 0.00049 0.00014 -0.00085 -0.00075 1.90621 A11 1.87435 0.00118 -0.00146 0.01043 0.00898 1.88333 A12 1.84705 -0.00001 0.00044 0.00623 0.00664 1.85369 A13 1.88117 0.00020 -0.00083 0.00391 0.00307 1.88424 A14 1.91514 0.00010 0.00012 -0.00557 -0.00546 1.90968 A15 2.03017 -0.00071 0.00194 0.00098 0.00290 2.03307 A16 1.84793 -0.00005 -0.00010 0.00114 0.00105 1.84898 A17 1.87046 0.00067 -0.00163 0.00670 0.00505 1.87551 A18 1.90967 -0.00014 0.00027 -0.00654 -0.00629 1.90338 A19 2.21727 -0.00022 0.00137 0.00273 0.00408 2.22135 A20 1.98861 0.00039 -0.00159 -0.00108 -0.00269 1.98592 A21 2.07710 -0.00017 0.00023 -0.00143 -0.00122 2.07588 A22 2.11750 -0.00032 -0.00016 -0.00193 -0.00210 2.11541 A23 2.13913 -0.00012 -0.00027 -0.00080 -0.00107 2.13806 A24 2.02636 0.00044 0.00042 0.00287 0.00328 2.02964 D1 -0.04124 -0.00022 -0.00123 -0.00054 -0.00175 -0.04298 D2 3.12284 -0.00015 0.00079 -0.00950 -0.00873 3.11411 D3 3.11317 0.00003 0.00049 0.01898 0.01950 3.13267 D4 -0.00593 0.00010 0.00251 0.01002 0.01251 0.00658 D5 0.12422 -0.00012 -0.03933 -0.17334 -0.21267 -0.08844 D6 2.30023 -0.00052 -0.03668 -0.18136 -0.21802 2.08221 D7 -1.98278 -0.00062 -0.03699 -0.18039 -0.21735 -2.20013 D8 -3.03913 -0.00016 -0.04128 -0.16435 -0.20566 3.03840 D9 -0.86313 -0.00056 -0.03863 -0.17237 -0.21101 -1.07414 D10 1.13706 -0.00066 -0.03894 -0.17139 -0.21034 0.92671 D11 -2.86496 -0.00018 0.02102 -0.03607 -0.01504 -2.88000 D12 -0.86041 -0.00008 0.02051 -0.03549 -0.01498 -0.87539 D13 1.31860 -0.00074 0.02248 -0.04838 -0.02590 1.29269 D14 1.24031 0.00047 0.01795 -0.02558 -0.00761 1.23270 D15 -3.03833 0.00057 0.01744 -0.02499 -0.00755 -3.04588 D16 -0.85932 -0.00009 0.01940 -0.03788 -0.01848 -0.87779 D17 -0.75538 -0.00039 0.01813 -0.03793 -0.01980 -0.77517 D18 1.24917 -0.00028 0.01762 -0.03735 -0.01973 1.22944 D19 -2.85501 -0.00094 0.01959 -0.05024 -0.03066 -2.88567 D20 -0.07293 0.00026 -0.02196 -0.00103 -0.02298 -0.09592 D21 3.04644 0.00041 -0.02157 0.01063 -0.01093 3.03551 D22 -2.17830 -0.00005 -0.02093 -0.01180 -0.03274 -2.21104 D23 0.94108 0.00011 -0.02054 -0.00014 -0.02069 0.92039 D24 2.10886 -0.00028 -0.02008 -0.01340 -0.03347 2.07539 D25 -1.05495 -0.00013 -0.01969 -0.00174 -0.02142 -1.07637 D26 3.11683 0.00013 0.00076 0.00847 0.00923 3.12606 D27 -0.04687 0.00033 0.00012 0.01662 0.01675 -0.03012 D28 -0.00155 -0.00004 0.00037 -0.00372 -0.00336 -0.00490 D29 3.11795 0.00016 -0.00027 0.00443 0.00416 3.12210 Item Value Threshold Converged? Maximum Force 0.003554 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.530318 0.001800 NO RMS Displacement 0.129134 0.001200 NO Predicted change in Energy=-5.135095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811220 -0.113903 0.039135 2 1 0 1.859849 -0.323820 0.115921 3 1 0 0.215071 -0.851158 -0.464499 4 6 0 0.277501 0.997193 0.497933 5 6 0 0.983546 2.115081 1.232401 6 1 0 -0.779530 1.165885 0.370070 7 6 0 2.465960 1.885272 1.578180 8 1 0 0.887867 3.034748 0.660770 9 1 0 0.443972 2.278665 2.163874 10 1 0 2.756816 2.627803 2.317773 11 1 0 2.578108 0.919374 2.064712 12 6 0 3.448849 1.977792 0.430998 13 6 0 3.171363 2.133861 -0.844775 14 1 0 4.480146 1.913123 0.736108 15 1 0 3.951416 2.201640 -1.579486 16 1 0 2.166441 2.187391 -1.213127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072187 0.000000 3 H 1.073586 1.822161 0.000000 4 C 1.315251 2.096385 2.084844 0.000000 5 C 2.534156 2.821821 3.502656 1.512487 0.000000 6 H 2.068298 3.041403 2.398791 1.078017 2.180143 7 C 3.017205 2.717657 4.089877 2.597108 1.539456 8 H 3.210343 3.538585 4.101116 2.133235 1.087062 9 H 3.220833 3.601631 4.093474 2.108374 1.088825 10 H 4.061340 3.790089 5.128808 3.481050 2.141355 11 H 2.879672 2.420581 3.887883 2.784536 2.159881 12 C 3.389075 2.814536 4.388872 3.320166 2.595923 13 C 3.376983 2.946727 4.218366 3.386637 3.016878 14 H 4.249191 3.500643 5.222410 4.307885 3.537415 15 H 4.224039 3.691477 4.952075 4.389079 4.089310 16 H 2.949701 2.857717 3.687963 2.812898 2.717550 6 7 8 9 10 6 H 0.000000 7 C 3.536983 0.000000 8 H 2.521382 2.157154 0.000000 9 H 2.439870 2.141548 1.740121 0.000000 10 H 4.293773 1.087633 2.530658 2.344105 0.000000 11 H 3.769126 1.087313 3.050045 2.532201 1.736291 12 C 4.306053 1.513493 2.780033 3.481762 2.112189 13 C 4.245277 2.535765 2.879690 4.063446 3.227620 14 H 5.325085 2.183302 3.764065 4.296840 2.445874 15 H 5.220671 3.503930 3.885634 5.130384 4.098452 16 H 3.496961 2.823541 2.421623 3.792013 3.606904 11 12 13 14 15 11 H 0.000000 12 C 2.132478 0.000000 13 C 3.208122 1.314896 0.000000 14 H 2.523980 1.077426 2.064178 0.000000 15 H 4.100044 2.084401 1.073722 2.392650 0.000000 16 H 3.538582 2.095626 1.071641 3.037757 1.822239 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 -1.593986 -1.031281 0.561048 2 1 0 -0.758423 -1.198520 1.211779 3 1 0 -2.394597 -1.743802 0.623672 4 6 0 -1.633073 -0.035380 -0.297170 5 6 0 -0.592565 1.044941 -0.491761 6 1 0 -2.488679 0.068878 -0.944618 7 6 0 0.592352 1.046831 0.491038 8 1 0 -0.213322 0.996862 -1.509388 9 1 0 -1.103020 2.002554 -0.402571 10 1 0 1.097343 2.006329 0.405647 11 1 0 0.216743 0.996752 1.510184 12 6 0 1.633922 -0.033549 0.294641 13 6 0 1.592434 -1.034250 -0.557314 14 1 0 2.492992 0.069216 0.936736 15 1 0 2.397606 -1.741405 -0.624458 16 1 0 0.758852 -1.200734 -1.209878 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2183489 2.7025130 2.1766639 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 224.4135109098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687391111 A.U. after 12 cycles Convg = 0.9037D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116632 -0.000942634 -0.000933922 2 1 -0.000572591 -0.000182903 0.000633548 3 1 -0.000304851 -0.000244927 0.000543114 4 6 -0.001541792 0.000558256 0.000192201 5 6 0.000380312 0.000606048 0.001408697 6 1 0.000513095 -0.000975421 -0.000519205 7 6 -0.000322784 -0.000538952 0.000345661 8 1 -0.000132508 -0.000120010 -0.000033396 9 1 0.000588203 0.000378709 -0.000715216 10 1 -0.000055360 0.000120076 -0.000251196 11 1 -0.000334732 -0.000074841 -0.000355785 12 6 0.001555935 -0.000246119 0.001365669 13 6 -0.000014266 0.001464926 -0.001426213 14 1 -0.000006806 -0.000000132 -0.000355629 15 1 0.000065582 0.000025772 0.000129219 16 1 0.000065932 0.000172152 -0.000027548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555935 RMS 0.000649905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002197527 RMS 0.000812225 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -5.29D-06 DEPred=-5.14D-04 R= 1.03D-02 Trust test= 1.03D-02 RLast= 5.30D-01 DXMaxT set to 1.22D+00 ITU= -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00222 0.00825 0.01389 0.02078 Eigenvalues --- 0.02677 0.02689 0.03171 0.03485 0.03534 Eigenvalues --- 0.04282 0.05184 0.05282 0.09581 0.09889 Eigenvalues --- 0.12391 0.13363 0.14020 0.15676 0.15889 Eigenvalues --- 0.16029 0.16070 0.16106 0.19840 0.21917 Eigenvalues --- 0.22789 0.26883 0.27819 0.28438 0.32152 Eigenvalues --- 0.36952 0.37038 0.37196 0.37227 0.37232 Eigenvalues --- 0.37232 0.37234 0.37250 0.37466 0.38342 Eigenvalues --- 0.55968 0.68373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.55971510D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.43838 0.56162 Iteration 1 RMS(Cart)= 0.11247603 RMS(Int)= 0.00439621 Iteration 2 RMS(Cart)= 0.00653874 RMS(Int)= 0.00002792 Iteration 3 RMS(Cart)= 0.00001551 RMS(Int)= 0.00002350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02614 -0.00048 -0.00121 0.00223 0.00103 2.02716 R2 2.02878 0.00008 -0.00036 0.00057 0.00021 2.02899 R3 2.48546 0.00076 -0.00033 0.00010 -0.00022 2.48524 R4 2.85819 0.00220 -0.00446 0.01500 0.01054 2.86873 R5 2.03716 -0.00059 -0.00025 -0.00175 -0.00200 2.03516 R6 2.90915 0.00065 0.00239 -0.00447 -0.00208 2.90707 R7 2.05425 -0.00007 -0.00180 0.00172 -0.00008 2.05416 R8 2.05758 -0.00085 0.00068 -0.00363 -0.00294 2.05464 R9 2.05533 -0.00010 0.00017 -0.00039 -0.00022 2.05511 R10 2.05472 -0.00013 -0.00218 0.00249 0.00031 2.05504 R11 2.86009 0.00141 0.00092 0.00040 0.00131 2.86140 R12 2.48479 0.00146 0.00123 -0.00053 0.00070 2.48550 R13 2.03604 -0.00011 -0.00048 0.00040 -0.00008 2.03596 R14 2.02904 -0.00004 -0.00007 -0.00021 -0.00028 2.02876 R15 2.02511 -0.00004 0.00011 0.00080 0.00090 2.02601 A1 2.02888 0.00016 0.00192 -0.00424 -0.00239 2.02649 A2 2.13802 0.00006 0.00510 -0.00922 -0.00418 2.13383 A3 2.11582 -0.00019 -0.00679 0.01389 0.00703 2.12284 A4 2.21974 0.00106 0.00812 -0.01924 -0.01119 2.20855 A5 2.08141 -0.00162 -0.01307 0.01899 0.00585 2.08726 A6 1.98194 0.00055 0.00489 0.00000 0.00481 1.98676 A7 2.03561 0.00134 0.00016 -0.00653 -0.00638 2.02923 A8 1.90588 0.00033 0.00272 -0.00532 -0.00261 1.90328 A9 1.87040 -0.00103 0.00496 -0.00571 -0.00073 1.86967 A10 1.90621 -0.00074 0.00042 0.00045 0.00085 1.90706 A11 1.88333 -0.00004 -0.00504 0.01296 0.00792 1.89125 A12 1.85369 0.00004 -0.00373 0.00547 0.00174 1.85543 A13 1.88424 -0.00006 -0.00172 0.00469 0.00299 1.88723 A14 1.90968 -0.00132 0.00307 -0.00577 -0.00272 1.90697 A15 2.03307 0.00199 -0.00163 -0.00182 -0.00344 2.02963 A16 1.84898 0.00046 -0.00059 0.00273 0.00213 1.85111 A17 1.87551 -0.00165 -0.00284 0.00551 0.00269 1.87820 A18 1.90338 0.00045 0.00353 -0.00450 -0.00098 1.90240 A19 2.22135 0.00066 -0.00229 0.00031 -0.00198 2.21937 A20 1.98592 0.00001 0.00151 0.00215 0.00367 1.98958 A21 2.07588 -0.00068 0.00069 -0.00248 -0.00180 2.07408 A22 2.11541 -0.00023 0.00118 -0.00303 -0.00185 2.11356 A23 2.13806 0.00018 0.00060 -0.00008 0.00053 2.13858 A24 2.02964 0.00005 -0.00184 0.00322 0.00138 2.03102 D1 -0.04298 0.00034 0.00098 -0.00194 -0.00099 -0.04397 D2 3.11411 0.00090 0.00490 0.01853 0.02346 3.13757 D3 3.13267 -0.00083 -0.01095 -0.01745 -0.02843 3.10424 D4 0.00658 -0.00027 -0.00703 0.00302 -0.00398 0.00260 D5 -0.08844 0.00075 0.11944 -0.04435 0.07507 -0.01338 D6 2.08221 0.00104 0.12244 -0.05323 0.06920 2.15141 D7 -2.20013 0.00071 0.12207 -0.05248 0.06956 -2.13056 D8 3.03840 0.00020 0.11550 -0.06368 0.05184 3.09024 D9 -1.07414 0.00049 0.11851 -0.07256 0.04598 -1.02815 D10 0.92671 0.00017 0.11813 -0.07181 0.04634 0.97305 D11 -2.88000 0.00105 0.00845 0.03518 0.04362 -2.83637 D12 -0.87539 0.00088 0.00841 0.03792 0.04633 -0.82906 D13 1.29269 0.00190 0.01455 0.02557 0.04013 1.33283 D14 1.23270 0.00021 0.00428 0.04700 0.05127 1.28397 D15 -3.04588 0.00004 0.00424 0.04974 0.05398 -2.99190 D16 -0.87779 0.00106 0.01038 0.03740 0.04778 -0.83002 D17 -0.77517 0.00056 0.01112 0.03337 0.04448 -0.73069 D18 1.22944 0.00039 0.01108 0.03612 0.04719 1.27663 D19 -2.88567 0.00142 0.01722 0.02377 0.04099 -2.84468 D20 -0.09592 0.00080 0.01291 0.11527 0.12817 0.03226 D21 3.03551 0.00023 0.00614 0.11325 0.11938 -3.12829 D22 -2.21104 0.00083 0.01839 0.10611 0.12451 -2.08652 D23 0.92039 0.00025 0.01162 0.10410 0.11572 1.03611 D24 2.07539 0.00092 0.01880 0.10230 0.12110 2.19649 D25 -1.07637 0.00034 0.01203 0.10028 0.11231 -0.96406 D26 3.12606 -0.00034 -0.00519 0.00042 -0.00476 3.12130 D27 -0.03012 -0.00016 -0.00941 0.01052 0.00112 -0.02900 D28 -0.00490 0.00026 0.00188 0.00251 0.00438 -0.00052 D29 3.12210 0.00044 -0.00234 0.01260 0.01026 3.13237 Item Value Threshold Converged? Maximum Force 0.002198 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.521788 0.001800 NO RMS Displacement 0.112693 0.001200 NO Predicted change in Energy=-5.008212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785211 -0.181855 0.131522 2 1 0 1.818852 -0.419816 0.291860 3 1 0 0.192688 -0.943125 -0.339871 4 6 0 0.268691 0.975519 0.482611 5 6 0 0.987949 2.108119 1.192830 6 1 0 -0.774250 1.170413 0.297871 7 6 0 2.464254 1.860645 1.547539 8 1 0 0.909910 3.010293 0.591499 9 1 0 0.443263 2.306275 2.112722 10 1 0 2.757351 2.586936 2.302049 11 1 0 2.561806 0.884107 2.016010 12 6 0 3.454131 1.960916 0.406112 13 6 0 3.194463 2.268737 -0.845985 14 1 0 4.474613 1.768381 0.692989 15 1 0 3.979113 2.329891 -1.576153 16 1 0 2.200551 2.463509 -1.197617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072729 0.000000 3 H 1.073697 1.821358 0.000000 4 C 1.315132 2.094360 2.088887 0.000000 5 C 2.532086 2.809378 3.505953 1.518067 0.000000 6 H 2.070801 3.041881 2.410130 1.076958 2.187600 7 C 2.999350 2.682122 4.072279 2.595770 1.538356 8 H 3.227528 3.561124 4.124484 2.136193 1.087017 9 H 3.198886 3.555187 4.078799 2.111551 1.087267 10 H 4.033203 3.736602 5.100840 3.478570 2.142525 11 H 2.800689 2.285801 3.808105 2.760081 2.157048 12 C 3.433657 2.890514 4.430232 3.335249 2.592807 13 C 3.572872 3.227276 4.425253 3.463773 3.008533 14 H 4.210743 3.464416 5.172422 4.285169 3.538656 15 H 4.407497 3.964478 5.155390 4.454219 4.082097 16 H 3.281425 3.267690 4.046282 2.961311 2.703875 6 7 8 9 10 6 H 0.000000 7 C 3.539210 0.000000 8 H 2.511528 2.156777 0.000000 9 H 2.462967 2.145326 1.739977 0.000000 10 H 4.300637 1.087515 2.553087 2.338721 0.000000 11 H 3.763409 1.087478 3.046089 2.553457 1.737723 12 C 4.303001 1.514188 2.758373 3.478091 2.114706 13 C 4.273805 2.535488 2.799187 4.040353 3.194125 14 H 5.297570 2.186392 3.776209 4.307755 2.491605 15 H 5.239353 3.503204 3.818595 5.109852 4.074215 16 H 3.571838 2.822917 2.272809 3.751150 3.545831 11 12 13 14 15 11 H 0.000000 12 C 2.132494 0.000000 13 C 3.241677 1.315267 0.000000 14 H 2.488203 1.077382 2.063391 0.000000 15 H 4.123431 2.083537 1.073574 2.389523 0.000000 16 H 3.598946 2.096666 1.072120 3.037919 1.823300 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 1.677347 -0.990813 -0.569316 2 1 0 0.905958 -1.099202 -1.306852 3 1 0 2.488726 -1.691587 -0.627682 4 6 0 1.634699 -0.060833 0.359603 5 6 0 0.570607 1.010194 0.518138 6 1 0 2.431113 0.006779 1.081401 7 6 0 -0.557694 1.008924 -0.527556 8 1 0 0.138042 0.936101 1.512625 9 1 0 1.075728 1.972071 0.475790 10 1 0 -1.053564 1.976139 -0.491533 11 1 0 -0.124996 0.929516 -1.522079 12 6 0 -1.620687 -0.057224 -0.365885 13 6 0 -1.702766 -0.959113 0.587942 14 1 0 -2.385081 -0.032399 -1.124724 15 1 0 -2.513758 -1.661919 0.618241 16 1 0 -0.971198 -1.042312 1.367255 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3391728 2.5538464 2.1676984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.6348540051 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687569796 A.U. after 13 cycles Convg = 0.5676D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341962 -0.001169630 -0.000055441 2 1 -0.000526627 0.000027761 -0.000708523 3 1 -0.000294960 0.000622026 -0.000253122 4 6 0.001318516 0.001318613 0.002372966 5 6 -0.000992911 -0.000046124 -0.002086772 6 1 0.000168660 -0.000626048 -0.001017738 7 6 -0.000485890 -0.001392754 0.000830003 8 1 -0.000659957 -0.000026956 0.000974272 9 1 0.000421568 0.000501439 0.000194561 10 1 0.000263192 0.000141465 -0.000111488 11 1 0.000144929 0.000981239 0.000047548 12 6 0.000706248 -0.000360032 0.000607008 13 6 -0.000138366 0.000499635 -0.000147799 14 1 -0.000141782 0.000032772 -0.000024192 15 1 -0.000270965 0.000090773 -0.000150147 16 1 0.000146382 -0.000594177 -0.000471137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372966 RMS 0.000743417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002215727 RMS 0.000562007 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.79D-04 DEPred=-5.01D-04 R= 3.57D-01 Trust test= 3.57D-01 RLast= 3.61D-01 DXMaxT set to 1.22D+00 ITU= 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00245 0.00983 0.01450 0.02170 Eigenvalues --- 0.02681 0.02789 0.03289 0.03566 0.03729 Eigenvalues --- 0.04322 0.05246 0.05405 0.09611 0.09885 Eigenvalues --- 0.13293 0.13958 0.14221 0.15678 0.15936 Eigenvalues --- 0.16040 0.16087 0.16162 0.20442 0.21915 Eigenvalues --- 0.22713 0.26879 0.27602 0.28435 0.32247 Eigenvalues --- 0.36944 0.37136 0.37188 0.37227 0.37232 Eigenvalues --- 0.37234 0.37240 0.37263 0.37582 0.38329 Eigenvalues --- 0.56064 0.68044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-6.49268079D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.48448 0.26007 0.25545 Iteration 1 RMS(Cart)= 0.03698695 RMS(Int)= 0.00072534 Iteration 2 RMS(Cart)= 0.00096136 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02716 -0.00062 -0.00108 -0.00050 -0.00158 2.02559 R2 2.02899 -0.00017 -0.00027 -0.00006 -0.00033 2.02866 R3 2.48524 0.00054 -0.00003 0.00098 0.00095 2.48619 R4 2.86873 -0.00076 -0.00746 0.00273 -0.00473 2.86400 R5 2.03516 -0.00010 0.00092 -0.00079 0.00013 2.03529 R6 2.90707 0.00045 0.00216 0.00000 0.00216 2.90923 R7 2.05416 -0.00051 -0.00078 -0.00037 -0.00115 2.05302 R8 2.05464 0.00004 0.00183 -0.00123 0.00060 2.05523 R9 2.05511 0.00009 0.00019 -0.00007 0.00012 2.05522 R10 2.05504 -0.00085 -0.00115 -0.00059 -0.00174 2.05330 R11 2.86140 0.00032 -0.00026 0.00149 0.00123 2.86263 R12 2.48550 0.00078 0.00020 0.00114 0.00134 2.48684 R13 2.03596 -0.00015 -0.00018 -0.00017 -0.00035 2.03561 R14 2.02876 -0.00009 0.00011 -0.00021 -0.00010 2.02866 R15 2.02601 -0.00009 -0.00042 0.00012 -0.00030 2.02571 A1 2.02649 0.00017 0.00211 -0.00016 0.00196 2.02845 A2 2.13383 0.00086 0.00448 0.00080 0.00529 2.13912 A3 2.12284 -0.00104 -0.00671 -0.00065 -0.00735 2.11549 A4 2.20855 0.00222 0.00946 0.00188 0.01133 2.21989 A5 2.08726 -0.00209 -0.00896 -0.00374 -0.01271 2.07455 A6 1.98676 -0.00011 -0.00026 0.00205 0.00178 1.98854 A7 2.02923 0.00018 0.00336 0.00042 0.00378 2.03300 A8 1.90328 -0.00041 0.00258 -0.00059 0.00199 1.90526 A9 1.86967 0.00071 0.00263 0.00039 0.00302 1.87269 A10 1.90706 0.00058 -0.00025 0.00240 0.00216 1.90923 A11 1.89125 -0.00075 -0.00638 0.00001 -0.00636 1.88489 A12 1.85543 -0.00036 -0.00259 -0.00304 -0.00561 1.84982 A13 1.88723 -0.00022 -0.00232 -0.00039 -0.00271 1.88452 A14 1.90697 0.00041 0.00279 0.00041 0.00321 1.91017 A15 2.02963 0.00019 0.00103 0.00114 0.00217 2.03180 A16 1.85111 -0.00011 -0.00137 0.00004 -0.00133 1.84979 A17 1.87820 -0.00002 -0.00268 -0.00188 -0.00455 1.87364 A18 1.90240 -0.00030 0.00211 0.00054 0.00266 1.90505 A19 2.21937 0.00000 -0.00002 0.00003 0.00001 2.21938 A20 1.98958 -0.00002 -0.00120 0.00086 -0.00034 1.98924 A21 2.07408 0.00002 0.00124 -0.00096 0.00028 2.07436 A22 2.11356 0.00015 0.00149 -0.00050 0.00098 2.11453 A23 2.13858 0.00032 0.00000 0.00091 0.00090 2.13948 A24 2.03102 -0.00047 -0.00155 -0.00045 -0.00200 2.02901 D1 -0.04397 -0.00012 0.00096 0.00047 0.00142 -0.04256 D2 3.13757 -0.00079 -0.00986 -0.00540 -0.01525 3.12232 D3 3.10424 0.00067 0.00967 0.00261 0.01227 3.11651 D4 0.00260 0.00001 -0.00114 -0.00327 -0.00440 -0.00180 D5 -0.01338 -0.00072 0.01563 -0.02577 -0.01015 -0.02353 D6 2.15141 -0.00014 0.02002 -0.02272 -0.00271 2.14870 D7 -2.13056 -0.00040 0.01966 -0.02636 -0.00671 -2.13727 D8 3.09024 -0.00012 0.02581 -0.02030 0.00552 3.09576 D9 -1.02815 0.00045 0.03020 -0.01725 0.01296 -1.01520 D10 0.97305 0.00019 0.02984 -0.02089 0.00896 0.98201 D11 -2.83637 -0.00044 -0.01865 0.00622 -0.01243 -2.84881 D12 -0.82906 -0.00047 -0.02006 0.00628 -0.01378 -0.84284 D13 1.33283 -0.00038 -0.01407 0.00820 -0.00587 1.32696 D14 1.28397 -0.00051 -0.02449 0.00470 -0.01980 1.26418 D15 -2.99190 -0.00053 -0.02590 0.00476 -0.02115 -3.01304 D16 -0.83002 -0.00045 -0.01991 0.00669 -0.01323 -0.84324 D17 -0.73069 0.00002 -0.01787 0.00702 -0.01085 -0.74154 D18 1.27663 0.00000 -0.01929 0.00708 -0.01220 1.26443 D19 -2.84468 0.00008 -0.01330 0.00901 -0.00428 -2.84896 D20 0.03226 -0.00052 -0.06020 0.00813 -0.05208 -0.01982 D21 -3.12829 -0.00044 -0.05875 0.00383 -0.05491 3.09998 D22 -2.08652 -0.00036 -0.05583 0.00933 -0.04650 -2.13302 D23 1.03611 -0.00028 -0.05437 0.00503 -0.04934 0.98677 D24 2.19649 -0.00007 -0.05388 0.00999 -0.04390 2.15260 D25 -0.96406 0.00001 -0.05243 0.00569 -0.04673 -1.01079 D26 3.12130 0.00002 0.00009 -0.00245 -0.00236 3.11895 D27 -0.02900 -0.00052 -0.00486 -0.00835 -0.01321 -0.04220 D28 -0.00052 -0.00006 -0.00140 0.00201 0.00061 0.00009 D29 3.13237 -0.00060 -0.00635 -0.00389 -0.01024 3.12213 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.194323 0.001800 NO RMS Displacement 0.037034 0.001200 NO Predicted change in Energy=-1.369200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781984 -0.170667 0.107931 2 1 0 1.815401 -0.418687 0.247550 3 1 0 0.177398 -0.913119 -0.377548 4 6 0 0.272867 0.981707 0.487046 5 6 0 0.989114 2.107687 1.205442 6 1 0 -0.770156 1.175571 0.301284 7 6 0 2.468526 1.866626 1.556560 8 1 0 0.901310 3.017859 0.618785 9 1 0 0.450216 2.294972 2.131373 10 1 0 2.758541 2.597475 2.307942 11 1 0 2.574327 0.893816 2.028845 12 6 0 3.458383 1.975154 0.415007 13 6 0 3.190706 2.232479 -0.847503 14 1 0 4.485049 1.839510 0.711504 15 1 0 3.974480 2.307883 -1.577204 16 1 0 2.190449 2.360678 -1.211028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071894 0.000000 3 H 1.073523 1.821611 0.000000 4 C 1.315634 2.097110 2.084947 0.000000 5 C 2.537386 2.825397 3.505711 1.515564 0.000000 6 H 2.063706 3.038034 2.391924 1.077027 2.186635 7 C 3.015545 2.713436 4.088647 2.597665 1.539499 8 H 3.231394 3.575363 4.119384 2.134997 1.086411 9 H 3.206831 3.574417 4.081785 2.111855 1.087583 10 H 4.050856 3.772527 5.118440 3.479216 2.141558 11 H 2.834701 2.339155 3.847209 2.771568 2.159717 12 C 3.444119 2.908248 4.442424 3.337610 2.596082 13 C 3.534107 3.181083 4.381287 3.443724 3.012833 14 H 4.256501 3.527283 5.226745 4.304496 3.540827 15 H 4.378917 3.927535 5.121705 4.440924 4.086025 16 H 3.182944 3.161167 3.932533 2.908975 2.710449 6 7 8 9 10 6 H 0.000000 7 C 3.541517 0.000000 8 H 2.507715 2.158918 0.000000 9 H 2.468116 2.141837 1.736081 0.000000 10 H 4.301185 1.087576 2.545442 2.334748 0.000000 11 H 3.774841 1.086557 3.049396 2.546684 1.736169 12 C 4.304975 1.514840 2.769003 3.478112 2.111934 13 C 4.257370 2.536713 2.829868 4.048196 3.205748 14 H 5.312841 2.186600 3.773630 4.301552 2.470618 15 H 5.227085 3.504723 3.843280 5.116067 4.081265 16 H 3.529412 2.825059 2.332805 3.768869 3.572387 11 12 13 14 15 11 H 0.000000 12 C 2.134320 0.000000 13 C 3.231922 1.315978 0.000000 14 H 2.506109 1.077197 2.064038 0.000000 15 H 4.118689 2.084698 1.073522 2.391284 0.000000 16 H 3.577125 2.097682 1.071961 3.038574 1.821987 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 1.672374 -0.992124 -0.572653 2 1 0 0.896370 -1.121804 -1.300635 3 1 0 2.487277 -1.689452 -0.618683 4 6 0 1.633226 -0.048882 0.343675 5 6 0 0.571427 1.019004 0.514365 6 1 0 2.437064 0.016142 1.057540 7 6 0 -0.573702 1.019165 -0.514584 8 1 0 0.156241 0.952204 1.516087 9 1 0 1.071260 1.983448 0.460980 10 1 0 -1.074473 1.983007 -0.459278 11 1 0 -0.159338 0.954332 -1.516934 12 6 0 -1.632678 -0.050582 -0.344442 13 6 0 -1.670663 -0.992633 0.573651 14 1 0 -2.435536 0.010551 -1.060008 15 1 0 -2.483030 -1.693059 0.617400 16 1 0 -0.895744 -1.119051 1.303458 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3057818 2.5796749 2.1596778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.6145921630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687710155 A.U. after 10 cycles Convg = 0.8261D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327062 -0.000035442 -0.000055199 2 1 0.000119422 -0.000000084 0.000050165 3 1 -0.000054584 0.000057538 -0.000054750 4 6 0.000061049 0.000428122 0.000289720 5 6 -0.000054109 -0.000223335 -0.000163959 6 1 -0.000099913 0.000024280 -0.000025194 7 6 -0.000138279 -0.000187116 -0.000092222 8 1 -0.000016853 0.000022811 -0.000048048 9 1 -0.000017750 -0.000055374 0.000057935 10 1 0.000066686 0.000088756 -0.000016314 11 1 -0.000089241 0.000015655 -0.000055424 12 6 0.000036239 0.000119262 -0.000114069 13 6 -0.000076237 -0.000323487 0.000240153 14 1 -0.000026114 -0.000013493 -0.000005345 15 1 -0.000001105 0.000058150 -0.000020975 16 1 -0.000036275 0.000023757 0.000013526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428122 RMS 0.000129019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000616358 RMS 0.000169411 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.40D-04 DEPred=-1.37D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 2.0550D+00 4.0043D-01 Trust test= 1.03D+00 RLast= 1.33D-01 DXMaxT set to 1.22D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00256 0.00954 0.01432 0.02115 Eigenvalues --- 0.02677 0.02797 0.03272 0.03541 0.03752 Eigenvalues --- 0.04336 0.05237 0.05556 0.09712 0.09924 Eigenvalues --- 0.13222 0.13860 0.14155 0.15713 0.15934 Eigenvalues --- 0.16016 0.16089 0.16178 0.21223 0.21917 Eigenvalues --- 0.22709 0.27047 0.28284 0.28797 0.33393 Eigenvalues --- 0.36970 0.37144 0.37177 0.37225 0.37228 Eigenvalues --- 0.37233 0.37241 0.37254 0.38162 0.38342 Eigenvalues --- 0.56542 0.67807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-4.16555176D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.71332 0.09936 0.12271 0.06460 Iteration 1 RMS(Cart)= 0.00589913 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02559 0.00012 0.00012 0.00003 0.00015 2.02573 R2 2.02866 0.00002 0.00001 0.00003 0.00005 2.02871 R3 2.48619 0.00015 -0.00027 0.00053 0.00026 2.48645 R4 2.86400 -0.00062 -0.00113 -0.00027 -0.00140 2.86260 R5 2.03529 0.00011 0.00031 -0.00009 0.00022 2.03551 R6 2.90923 -0.00023 0.00005 -0.00037 -0.00032 2.90891 R7 2.05302 0.00005 0.00014 -0.00005 0.00008 2.05310 R8 2.05523 0.00005 0.00046 -0.00036 0.00010 2.05533 R9 2.05522 0.00007 0.00003 0.00008 0.00011 2.05533 R10 2.05330 -0.00005 0.00019 -0.00028 -0.00009 2.05321 R11 2.86263 -0.00016 -0.00049 0.00040 -0.00009 2.86254 R12 2.48684 -0.00025 -0.00037 0.00014 -0.00024 2.48660 R13 2.03561 -0.00002 0.00006 -0.00013 -0.00007 2.03554 R14 2.02866 0.00002 0.00007 -0.00003 0.00005 2.02871 R15 2.02571 0.00003 -0.00007 0.00002 -0.00005 2.02566 A1 2.02845 0.00008 0.00011 0.00038 0.00050 2.02894 A2 2.13912 0.00000 -0.00015 0.00019 0.00005 2.13917 A3 2.11549 -0.00007 0.00001 -0.00056 -0.00055 2.11495 A4 2.21989 -0.00050 -0.00022 -0.00109 -0.00130 2.21858 A5 2.07455 0.00025 0.00104 -0.00061 0.00044 2.07499 A6 1.98854 0.00025 -0.00085 0.00175 0.00090 1.98944 A7 2.03300 -0.00060 0.00013 -0.00158 -0.00145 2.03155 A8 1.90526 0.00008 0.00023 -0.00004 0.00019 1.90545 A9 1.87269 0.00027 -0.00016 0.00067 0.00051 1.87320 A10 1.90923 0.00024 -0.00073 0.00106 0.00033 1.90956 A11 1.88489 0.00012 -0.00024 0.00025 0.00002 1.88490 A12 1.84982 -0.00005 0.00085 -0.00028 0.00058 1.85040 A13 1.88452 0.00007 0.00002 0.00011 0.00013 1.88464 A14 1.91017 0.00004 -0.00006 -0.00047 -0.00052 1.90965 A15 2.03180 -0.00026 -0.00017 0.00017 0.00000 2.03180 A16 1.84979 0.00001 -0.00009 0.00075 0.00066 1.85045 A17 1.87364 0.00012 0.00048 -0.00082 -0.00035 1.87330 A18 1.90505 0.00003 -0.00017 0.00033 0.00016 1.90521 A19 2.21938 -0.00031 0.00010 -0.00065 -0.00055 2.21884 A20 1.98924 0.00015 -0.00042 0.00070 0.00028 1.98953 A21 2.07436 0.00016 0.00034 -0.00006 0.00028 2.07464 A22 2.11453 0.00005 0.00020 -0.00001 0.00019 2.11473 A23 2.13948 -0.00005 -0.00029 0.00015 -0.00014 2.13935 A24 2.02901 0.00000 0.00010 -0.00013 -0.00002 2.02899 D1 -0.04256 0.00006 -0.00011 0.00219 0.00208 -0.04047 D2 3.12232 -0.00003 0.00054 -0.00037 0.00017 3.12249 D3 3.11651 0.00009 0.00055 0.00166 0.00221 3.11873 D4 -0.00180 0.00001 0.00120 -0.00089 0.00030 -0.00150 D5 -0.02353 -0.00007 0.00259 -0.00083 0.00176 -0.02176 D6 2.14870 -0.00015 0.00190 -0.00063 0.00127 2.14997 D7 -2.13727 -0.00003 0.00293 -0.00063 0.00231 -2.13496 D8 3.09576 0.00001 0.00199 0.00160 0.00359 3.09935 D9 -1.01520 -0.00007 0.00130 0.00179 0.00310 -1.01210 D10 0.98201 0.00005 0.00234 0.00180 0.00414 0.98615 D11 -2.84881 -0.00016 -0.00364 -0.00081 -0.00444 -2.85325 D12 -0.84284 -0.00009 -0.00376 -0.00011 -0.00387 -0.84670 D13 1.32696 -0.00021 -0.00416 0.00007 -0.00409 1.32287 D14 1.26418 0.00000 -0.00344 -0.00043 -0.00387 1.26030 D15 -3.01304 0.00007 -0.00356 0.00027 -0.00330 -3.01634 D16 -0.84324 -0.00005 -0.00396 0.00045 -0.00352 -0.84676 D17 -0.74154 -0.00013 -0.00394 -0.00080 -0.00474 -0.74628 D18 1.26443 -0.00006 -0.00407 -0.00010 -0.00416 1.26027 D19 -2.84896 -0.00017 -0.00447 0.00008 -0.00438 -2.85334 D20 -0.01982 -0.00005 -0.00759 0.00130 -0.00629 -0.02611 D21 3.09998 0.00002 -0.00591 0.00063 -0.00529 3.09469 D22 -2.13302 -0.00007 -0.00788 0.00169 -0.00619 -2.13921 D23 0.98677 0.00000 -0.00620 0.00101 -0.00518 0.98159 D24 2.15260 -0.00016 -0.00794 0.00107 -0.00687 2.14573 D25 -1.01079 -0.00009 -0.00626 0.00040 -0.00586 -1.01665 D26 3.11895 -0.00001 0.00097 -0.00178 -0.00081 3.11814 D27 -0.04220 0.00006 0.00249 -0.00114 0.00135 -0.04085 D28 0.00009 -0.00008 -0.00078 -0.00108 -0.00186 -0.00176 D29 3.12213 -0.00001 0.00074 -0.00044 0.00030 3.12243 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.022449 0.001800 NO RMS Displacement 0.005900 0.001200 NO Predicted change in Energy=-6.031332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786479 -0.166043 0.105556 2 1 0 1.819697 -0.413354 0.248465 3 1 0 0.184203 -0.907359 -0.384564 4 6 0 0.274493 0.984733 0.486133 5 6 0 0.988580 2.108807 1.208092 6 1 0 -0.768132 1.178325 0.297195 7 6 0 2.467983 1.866727 1.557806 8 1 0 0.900140 3.020821 0.624315 9 1 0 0.449848 2.292269 2.134947 10 1 0 2.759514 2.597734 2.308529 11 1 0 2.572968 0.893798 2.029922 12 6 0 3.456796 1.974257 0.415320 13 6 0 3.186793 2.225064 -0.847874 14 1 0 4.484121 1.843058 0.711411 15 1 0 3.969428 2.301311 -1.578744 16 1 0 2.185683 2.348798 -1.210521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071972 0.000000 3 H 1.073548 1.821979 0.000000 4 C 1.315771 2.097329 2.084773 0.000000 5 C 2.536015 2.823639 3.504403 1.514824 0.000000 6 H 2.064186 3.038531 2.392032 1.077145 2.186680 7 C 3.011417 2.708028 4.084606 2.595726 1.539329 8 H 3.230809 3.574969 4.118374 2.134522 1.086456 9 H 3.205471 3.571511 4.081191 2.111632 1.087635 10 H 4.047767 3.767462 5.115726 3.478251 2.141545 11 H 2.831605 2.334449 3.844491 2.770296 2.159151 12 C 3.436194 2.899762 4.433215 3.333351 2.595897 13 C 3.519649 3.167358 4.363746 3.435038 3.012084 14 H 4.251600 3.522055 5.220656 4.302144 3.540638 15 H 4.365303 3.915283 5.103877 4.432792 4.085213 16 H 3.164531 3.145166 3.910331 2.896887 2.709306 6 7 8 9 10 6 H 0.000000 7 C 3.540547 0.000000 8 H 2.506976 2.159044 0.000000 9 H 2.470157 2.141739 1.736537 0.000000 10 H 4.301682 1.087634 2.544180 2.336235 0.000000 11 H 3.774419 1.086511 3.049313 2.544482 1.736612 12 C 4.300869 1.514790 2.770463 3.478504 2.111674 13 C 4.248326 2.536215 2.833610 4.048778 3.206919 14 H 5.310330 2.186723 3.773543 4.301581 2.468722 15 H 5.217731 3.504447 3.845997 5.116544 4.081991 16 H 3.516850 2.824131 2.338986 3.769413 3.574208 11 12 13 14 15 11 H 0.000000 12 C 2.134359 0.000000 13 C 3.229669 1.315851 0.000000 14 H 2.508400 1.077163 2.064064 0.000000 15 H 4.117483 2.084717 1.073547 2.391593 0.000000 16 H 3.573162 2.097467 1.071934 3.038489 1.821974 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 -1.664000 -0.993623 0.574247 2 1 0 -0.886604 -1.119076 1.301600 3 1 0 -2.475147 -1.695347 0.620386 4 6 0 -1.630956 -0.049980 -0.342104 5 6 0 -0.573552 1.021099 -0.513499 6 1 0 -2.435743 0.011085 -1.055427 7 6 0 0.573447 1.021006 0.513111 8 1 0 -0.160502 0.957524 -1.516362 9 1 0 -1.075740 1.984155 -0.456205 10 1 0 1.074845 1.984509 0.456471 11 1 0 0.160507 0.956313 1.516007 12 6 0 1.631620 -0.049175 0.341142 13 6 0 1.663420 -0.995101 -0.573011 14 1 0 2.438619 0.014647 1.051746 15 1 0 2.475761 -1.695398 -0.619806 16 1 0 0.884142 -1.123767 -1.297728 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2973560 2.5920913 2.1652101 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7399320242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687715469 A.U. after 13 cycles Convg = 0.1988D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049178 -0.000019204 -0.000016389 2 1 -0.000003236 0.000007690 -0.000030551 3 1 -0.000006488 -0.000006308 0.000005548 4 6 -0.000024056 0.000097478 -0.000024443 5 6 0.000034619 -0.000085540 0.000002793 6 1 -0.000010280 -0.000026124 0.000005582 7 6 -0.000024283 0.000015359 0.000005101 8 1 0.000014555 0.000010142 -0.000023696 9 1 -0.000006241 0.000005694 0.000026383 10 1 0.000026344 0.000002641 0.000009240 11 1 -0.000018566 0.000020809 0.000022469 12 6 0.000009551 0.000022055 -0.000054921 13 6 -0.000008670 -0.000012962 0.000072021 14 1 -0.000010625 -0.000001711 0.000009608 15 1 0.000000321 -0.000017303 -0.000016439 16 1 -0.000022125 -0.000012717 0.000007694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097478 RMS 0.000028603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102446 RMS 0.000031206 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.31D-06 DEPred=-6.03D-06 R= 8.81D-01 SS= 1.41D+00 RLast= 2.09D-02 DXNew= 2.0550D+00 6.2769D-02 Trust test= 8.81D-01 RLast= 2.09D-02 DXMaxT set to 1.22D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00178 0.00285 0.00882 0.01364 0.02211 Eigenvalues --- 0.02721 0.02797 0.03376 0.03544 0.03732 Eigenvalues --- 0.04243 0.05235 0.05588 0.09706 0.09921 Eigenvalues --- 0.12989 0.13817 0.14133 0.15675 0.15926 Eigenvalues --- 0.16081 0.16096 0.16184 0.21146 0.21925 Eigenvalues --- 0.23278 0.26927 0.28329 0.30460 0.33918 Eigenvalues --- 0.36937 0.37151 0.37168 0.37216 0.37228 Eigenvalues --- 0.37238 0.37251 0.37261 0.38226 0.38543 Eigenvalues --- 0.56414 0.67540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.43057537D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89320 0.10457 -0.01375 0.03268 -0.01672 Iteration 1 RMS(Cart)= 0.00372506 RMS(Int)= 0.00000696 Iteration 2 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02573 -0.00001 0.00001 -0.00008 -0.00007 2.02567 R2 2.02871 0.00001 0.00000 0.00001 0.00002 2.02873 R3 2.48645 0.00004 -0.00002 0.00007 0.00006 2.48650 R4 2.86260 -0.00001 0.00012 -0.00028 -0.00016 2.86244 R5 2.03551 0.00000 0.00002 0.00000 0.00001 2.03552 R6 2.90891 -0.00004 -0.00001 -0.00008 -0.00009 2.90882 R7 2.05310 0.00002 0.00005 0.00004 0.00009 2.05319 R8 2.05533 0.00003 0.00001 0.00002 0.00004 2.05537 R9 2.05533 0.00002 -0.00001 0.00004 0.00002 2.05536 R10 2.05321 -0.00001 0.00007 -0.00008 -0.00001 2.05320 R11 2.86254 -0.00004 -0.00004 0.00000 -0.00004 2.86250 R12 2.48660 -0.00006 -0.00003 -0.00001 -0.00003 2.48657 R13 2.03554 -0.00001 0.00002 -0.00004 -0.00002 2.03552 R14 2.02871 0.00001 0.00000 0.00003 0.00003 2.02874 R15 2.02566 0.00002 -0.00001 0.00004 0.00003 2.02569 A1 2.02894 0.00000 -0.00008 0.00020 0.00012 2.02907 A2 2.13917 0.00001 -0.00010 0.00016 0.00006 2.13923 A3 2.11495 -0.00001 0.00016 -0.00034 -0.00018 2.11477 A4 2.21858 -0.00003 0.00005 0.00008 0.00013 2.21871 A5 2.07499 -0.00001 0.00028 -0.00057 -0.00029 2.07470 A6 1.98944 0.00004 -0.00032 0.00048 0.00016 1.98960 A7 2.03155 0.00002 0.00024 0.00003 0.00027 2.03182 A8 1.90545 -0.00004 -0.00006 -0.00009 -0.00016 1.90530 A9 1.87320 0.00004 -0.00020 0.00031 0.00011 1.87331 A10 1.90956 0.00001 -0.00007 -0.00013 -0.00019 1.90936 A11 1.88490 -0.00003 0.00004 -0.00016 -0.00012 1.88478 A12 1.85040 0.00001 0.00003 0.00006 0.00009 1.85049 A13 1.88464 0.00004 0.00000 0.00022 0.00022 1.88486 A14 1.90965 0.00002 0.00000 -0.00023 -0.00023 1.90942 A15 2.03180 -0.00010 0.00010 -0.00025 -0.00015 2.03165 A16 1.85045 -0.00002 -0.00008 0.00011 0.00002 1.85047 A17 1.87330 0.00004 0.00009 -0.00023 -0.00014 1.87316 A18 1.90521 0.00003 -0.00011 0.00041 0.00029 1.90551 A19 2.21884 -0.00009 0.00016 -0.00049 -0.00033 2.21850 A20 1.98953 0.00003 -0.00013 0.00022 0.00009 1.98962 A21 2.07464 0.00006 -0.00002 0.00027 0.00025 2.07489 A22 2.11473 0.00002 -0.00003 0.00016 0.00013 2.11485 A23 2.13935 -0.00003 -0.00001 -0.00019 -0.00021 2.13914 A24 2.02899 0.00001 0.00004 0.00003 0.00007 2.02906 D1 -0.04047 -0.00002 -0.00024 -0.00020 -0.00044 -0.04091 D2 3.12249 -0.00003 -0.00051 0.00031 -0.00020 3.12229 D3 3.11873 0.00000 0.00052 -0.00122 -0.00071 3.11802 D4 -0.00150 -0.00001 0.00025 -0.00071 -0.00046 -0.00196 D5 -0.02176 -0.00003 -0.00492 -0.00127 -0.00619 -0.02795 D6 2.14997 -0.00004 -0.00488 -0.00150 -0.00638 2.14359 D7 -2.13496 -0.00003 -0.00498 -0.00132 -0.00630 -2.14126 D8 3.09935 -0.00002 -0.00466 -0.00177 -0.00643 3.09292 D9 -1.01210 -0.00003 -0.00462 -0.00200 -0.00662 -1.01872 D10 0.98615 -0.00002 -0.00472 -0.00182 -0.00654 0.97962 D11 -2.85325 -0.00005 -0.00045 0.00015 -0.00029 -2.85354 D12 -0.84670 -0.00004 -0.00055 0.00028 -0.00027 -0.84697 D13 1.32287 -0.00006 -0.00062 0.00045 -0.00018 1.32269 D14 1.26030 -0.00001 -0.00049 0.00036 -0.00012 1.26018 D15 -3.01634 -0.00001 -0.00059 0.00049 -0.00010 -3.01644 D16 -0.84676 -0.00003 -0.00067 0.00066 -0.00001 -0.84677 D17 -0.74628 -0.00001 -0.00051 0.00045 -0.00006 -0.74634 D18 1.26027 -0.00001 -0.00061 0.00057 -0.00004 1.26023 D19 -2.85334 -0.00003 -0.00069 0.00074 0.00005 -2.85329 D20 -0.02611 -0.00001 -0.00164 0.00005 -0.00159 -0.02770 D21 3.09469 0.00001 -0.00140 0.00022 -0.00118 3.09351 D22 -2.13921 -0.00002 -0.00177 0.00011 -0.00167 -2.14088 D23 0.98159 -0.00001 -0.00153 0.00027 -0.00126 0.98033 D24 2.14573 -0.00004 -0.00166 -0.00011 -0.00177 2.14396 D25 -1.01665 -0.00002 -0.00142 0.00006 -0.00136 -1.01801 D26 3.11814 0.00003 0.00032 0.00036 0.00068 3.11882 D27 -0.04085 0.00000 0.00015 0.00010 0.00024 -0.04061 D28 -0.00176 0.00001 0.00007 0.00018 0.00025 -0.00151 D29 3.12243 -0.00002 -0.00010 -0.00008 -0.00018 3.12225 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.017333 0.001800 NO RMS Displacement 0.003725 0.001200 NO Predicted change in Energy=-8.473136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787762 -0.163801 0.101876 2 1 0 1.822292 -0.408567 0.239293 3 1 0 0.184985 -0.905798 -0.386616 4 6 0 0.274408 0.984805 0.487234 5 6 0 0.988497 2.109241 1.208455 6 1 0 -0.769637 1.175667 0.303396 7 6 0 2.467748 1.867542 1.558858 8 1 0 0.900429 3.020734 0.623720 9 1 0 0.449589 2.293675 2.135037 10 1 0 2.759290 2.599307 2.308858 11 1 0 2.572339 0.895099 2.032052 12 6 0 3.456731 1.973974 0.416444 13 6 0 3.186344 2.221896 -0.847220 14 1 0 4.484122 1.844272 0.712928 15 1 0 3.968720 2.297110 -1.578500 16 1 0 2.184978 2.343787 -1.209825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071936 0.000000 3 H 1.073556 1.822025 0.000000 4 C 1.315800 2.097357 2.084704 0.000000 5 C 2.536047 2.823800 3.504332 1.514741 0.000000 6 H 2.064043 3.038421 2.391634 1.077150 2.186716 7 C 3.011894 2.708974 4.085008 2.595832 1.539280 8 H 3.228975 3.571795 4.117073 2.134370 1.086504 9 H 3.207381 3.574951 4.082325 2.111654 1.087655 10 H 4.048761 3.769399 5.116482 3.478444 2.141672 11 H 2.834002 2.340107 3.846121 2.770378 2.158936 12 C 3.434011 2.894697 4.431965 3.333263 2.595718 13 C 3.513621 3.156023 4.359218 3.433735 3.011481 14 H 4.250744 3.519226 5.220581 4.302478 3.540501 15 H 4.358698 3.902847 5.098614 4.431405 4.084622 16 H 3.156069 3.131603 3.903517 2.894325 2.708257 6 7 8 9 10 6 H 0.000000 7 C 3.540556 0.000000 8 H 2.509183 2.158894 0.000000 9 H 2.468068 2.141620 1.736649 0.000000 10 H 4.301390 1.087647 2.544141 2.336310 0.000000 11 H 3.773032 1.086506 3.049099 2.544148 1.736634 12 C 4.302587 1.514769 2.770081 3.478315 2.111562 13 C 4.250682 2.535974 2.833234 4.048313 3.207124 14 H 5.311942 2.186757 3.772913 4.301374 2.468221 15 H 5.220267 3.504350 3.845493 5.116117 4.082352 16 H 3.519103 2.823540 2.338848 3.768579 3.574389 11 12 13 14 15 11 H 0.000000 12 C 2.134551 0.000000 13 C 3.229179 1.315835 0.000000 14 H 2.509169 1.077153 2.064192 0.000000 15 H 4.117232 2.084791 1.073564 2.391933 0.000000 16 H 3.571905 2.097348 1.071948 3.038512 1.822042 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 -1.660884 -0.995921 0.573041 2 1 0 -0.879600 -1.125571 1.295420 3 1 0 -2.473053 -1.696355 0.620967 4 6 0 -1.631606 -0.048583 -0.339661 5 6 0 -0.573963 1.021901 -0.512562 6 1 0 -2.440408 0.016263 -1.048101 7 6 0 0.574297 1.021953 0.512563 8 1 0 -0.161995 0.957552 -1.515872 9 1 0 -1.075572 1.985273 -0.455156 10 1 0 1.076250 1.985116 0.454792 11 1 0 0.162367 0.958124 1.515925 12 6 0 1.631686 -0.048833 0.339726 13 6 0 1.660542 -0.996103 -0.573110 14 1 0 2.440300 0.015576 1.048425 15 1 0 2.472039 -1.697346 -0.620777 16 1 0 0.879243 -1.125118 -1.295605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947862 2.5963606 2.1656803 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7686772375 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) 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=4687201. SCF Done: E(RHF) = -231.687716129 A.U. after 9 cycles Convg = 0.3266D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006369 -0.000025352 0.000023328 2 1 0.000010306 0.000001807 0.000002793 3 1 0.000010432 0.000002607 -0.000027873 4 6 -0.000045023 -0.000018071 0.000012600 5 6 0.000005482 0.000031797 -0.000003275 6 1 -0.000000563 0.000012243 0.000006624 7 6 0.000006222 0.000012718 -0.000001789 8 1 -0.000003025 0.000020084 0.000008107 9 1 -0.000006634 -0.000007806 -0.000007188 10 1 -0.000010876 0.000003512 0.000009489 11 1 0.000006929 -0.000009229 -0.000004361 12 6 0.000012828 -0.000021889 -0.000031704 13 6 0.000009696 -0.000008177 0.000019419 14 1 -0.000003542 0.000001791 -0.000003502 15 1 -0.000003294 0.000007335 0.000000860 16 1 0.000004693 -0.000003372 -0.000003528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045023 RMS 0.000014093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037012 RMS 0.000013102 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -6.60D-07 DEPred=-8.47D-07 R= 7.79D-01 Trust test= 7.79D-01 RLast= 1.62D-02 DXMaxT set to 1.22D+00 ITU= 0 1 1 0 -1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00282 0.00859 0.01402 0.02204 Eigenvalues --- 0.02733 0.02783 0.03270 0.03543 0.03894 Eigenvalues --- 0.04341 0.05234 0.05602 0.09718 0.09926 Eigenvalues --- 0.13236 0.13744 0.14355 0.15712 0.15929 Eigenvalues --- 0.16085 0.16101 0.16232 0.21040 0.21860 Eigenvalues --- 0.23779 0.26884 0.28339 0.30786 0.34705 Eigenvalues --- 0.36979 0.37137 0.37170 0.37207 0.37228 Eigenvalues --- 0.37238 0.37254 0.37272 0.38379 0.38581 Eigenvalues --- 0.56281 0.67347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.12209464D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69943 0.27835 0.00673 0.00240 0.01310 Iteration 1 RMS(Cart)= 0.00032118 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02567 0.00001 0.00003 -0.00001 0.00002 2.02569 R2 2.02873 0.00001 0.00000 0.00002 0.00001 2.02874 R3 2.48650 0.00003 -0.00003 0.00006 0.00003 2.48653 R4 2.86244 0.00002 0.00001 0.00015 0.00016 2.86261 R5 2.03552 0.00000 0.00002 -0.00002 -0.00001 2.03551 R6 2.90882 0.00002 0.00003 0.00002 0.00005 2.90887 R7 2.05319 0.00001 -0.00001 0.00004 0.00003 2.05322 R8 2.05537 0.00000 0.00002 -0.00003 -0.00001 2.05536 R9 2.05536 0.00001 -0.00001 0.00002 0.00001 2.05537 R10 2.05320 0.00001 0.00003 -0.00001 0.00002 2.05322 R11 2.86250 0.00003 -0.00002 0.00008 0.00006 2.86256 R12 2.48657 -0.00002 -0.00002 -0.00003 -0.00004 2.48653 R13 2.03552 0.00000 0.00001 -0.00002 -0.00001 2.03552 R14 2.02874 0.00000 -0.00001 0.00000 0.00000 2.02874 R15 2.02569 0.00000 -0.00001 0.00001 -0.00001 2.02568 A1 2.02907 0.00000 -0.00005 0.00001 -0.00004 2.02902 A2 2.13923 -0.00001 -0.00005 -0.00004 -0.00009 2.13914 A3 2.11477 0.00001 0.00009 0.00003 0.00012 2.11489 A4 2.21871 -0.00004 -0.00004 -0.00013 -0.00017 2.21854 A5 2.07470 0.00003 0.00020 0.00000 0.00019 2.07489 A6 1.98960 0.00000 -0.00016 0.00013 -0.00002 1.98957 A7 2.03182 -0.00003 -0.00002 -0.00003 -0.00005 2.03177 A8 1.90530 0.00002 0.00005 0.00007 0.00012 1.90541 A9 1.87331 0.00000 -0.00008 -0.00002 -0.00010 1.87321 A10 1.90936 0.00001 0.00001 0.00005 0.00006 1.90942 A11 1.88478 0.00001 0.00003 -0.00003 0.00000 1.88478 A12 1.85049 -0.00001 0.00002 -0.00005 -0.00003 1.85046 A13 1.88486 -0.00002 -0.00006 -0.00001 -0.00007 1.88479 A14 1.90942 0.00000 0.00007 -0.00007 -0.00001 1.90941 A15 2.03165 0.00003 0.00006 0.00007 0.00012 2.03178 A16 1.85047 0.00001 -0.00003 0.00002 -0.00001 1.85046 A17 1.87316 0.00001 0.00008 0.00000 0.00009 1.87324 A18 1.90551 -0.00002 -0.00012 -0.00001 -0.00013 1.90538 A19 2.21850 0.00001 0.00014 -0.00007 0.00007 2.21858 A20 1.98962 0.00000 -0.00008 0.00005 -0.00003 1.98959 A21 2.07489 -0.00001 -0.00006 0.00001 -0.00005 2.07484 A22 2.11485 0.00000 -0.00003 0.00003 -0.00001 2.11485 A23 2.13914 0.00000 0.00004 -0.00002 0.00003 2.13917 A24 2.02906 0.00000 -0.00001 -0.00001 -0.00002 2.02904 D1 -0.04091 0.00000 0.00008 0.00011 0.00019 -0.04072 D2 3.12229 0.00000 -0.00002 -0.00005 -0.00006 3.12223 D3 3.11802 0.00003 0.00035 0.00035 0.00070 3.11872 D4 -0.00196 0.00002 0.00025 0.00019 0.00044 -0.00151 D5 -0.02795 0.00000 0.00100 -0.00056 0.00043 -0.02752 D6 2.14359 0.00000 0.00102 -0.00046 0.00056 2.14416 D7 -2.14126 0.00000 0.00103 -0.00050 0.00054 -2.14072 D8 3.09292 0.00000 0.00109 -0.00041 0.00068 3.09360 D9 -1.01872 0.00001 0.00112 -0.00031 0.00081 -1.01791 D10 0.97962 0.00001 0.00113 -0.00034 0.00078 0.98040 D11 -2.85354 0.00001 -0.00019 0.00009 -0.00010 -2.85364 D12 -0.84697 0.00000 -0.00023 0.00007 -0.00016 -0.84713 D13 1.32269 0.00000 -0.00029 0.00005 -0.00024 1.32245 D14 1.26018 0.00000 -0.00024 -0.00002 -0.00027 1.25991 D15 -3.01644 0.00000 -0.00028 -0.00004 -0.00032 -3.01676 D16 -0.84677 -0.00001 -0.00034 -0.00006 -0.00040 -0.84718 D17 -0.74634 0.00000 -0.00029 0.00003 -0.00026 -0.74660 D18 1.26023 -0.00001 -0.00033 0.00001 -0.00032 1.25991 D19 -2.85329 -0.00001 -0.00039 -0.00001 -0.00040 -2.85369 D20 -0.02770 0.00000 -0.00025 0.00041 0.00015 -0.02755 D21 3.09351 0.00000 -0.00024 0.00020 -0.00004 3.09347 D22 -2.14088 0.00000 -0.00027 0.00037 0.00010 -2.14078 D23 0.98033 0.00000 -0.00026 0.00017 -0.00009 0.98024 D24 2.14396 0.00000 -0.00022 0.00035 0.00013 2.14409 D25 -1.01801 0.00000 -0.00021 0.00015 -0.00006 -1.01807 D26 3.11882 -0.00001 -0.00009 -0.00012 -0.00021 3.11861 D27 -0.04061 0.00000 0.00009 -0.00031 -0.00022 -0.04083 D28 -0.00151 -0.00001 -0.00010 0.00009 -0.00001 -0.00152 D29 3.12225 0.00000 0.00007 -0.00010 -0.00002 3.12223 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-5.121078D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5147 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0772 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5393 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0865 -DE/DX = 0.0 ! ! R8 R(5,9) 1.0877 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0876 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0865 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5148 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2569 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5688 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1673 -DE/DX = 0.0 ! ! A4 A(1,4,5) 127.1227 -DE/DX = 0.0 ! ! A5 A(1,4,6) 118.8715 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9956 -DE/DX = 0.0 ! ! A7 A(4,5,7) 116.415 -DE/DX = 0.0 ! ! A8 A(4,5,8) 109.1655 -DE/DX = 0.0 ! ! A9 A(4,5,9) 107.3326 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.3985 -DE/DX = 0.0 ! ! A11 A(7,5,9) 107.99 -DE/DX = 0.0 ! ! A12 A(8,5,9) 106.0253 -DE/DX = 0.0 ! ! A13 A(5,7,10) 107.9944 -DE/DX = 0.0 ! ! A14 A(5,7,11) 109.4016 -DE/DX = 0.0 ! ! A15 A(5,7,12) 116.4051 -DE/DX = 0.0 ! ! A16 A(10,7,11) 106.0243 -DE/DX = 0.0 ! ! A17 A(10,7,12) 107.3241 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.1776 -DE/DX = 0.0 ! ! A19 A(7,12,13) 127.1109 -DE/DX = 0.0 ! ! A20 A(7,12,14) 113.9967 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8826 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1722 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.5637 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2568 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -2.3442 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.8943 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.6493 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.1122 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -1.6016 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 122.8188 -DE/DX = 0.0 ! ! D7 D(1,4,5,9) -122.6849 -DE/DX = 0.0 ! ! D8 D(6,4,5,7) 177.2112 -DE/DX = 0.0 ! ! D9 D(6,4,5,8) -58.3684 -DE/DX = 0.0 ! ! D10 D(6,4,5,9) 56.1279 -DE/DX = 0.0 ! ! D11 D(4,5,7,10) -163.4959 -DE/DX = 0.0 ! ! D12 D(4,5,7,11) -48.528 -DE/DX = 0.0 ! ! D13 D(4,5,7,12) 75.7847 -DE/DX = 0.0 ! ! D14 D(8,5,7,10) 72.2029 -DE/DX = 0.0 ! ! D15 D(8,5,7,11) -172.8292 -DE/DX = 0.0 ! ! D16 D(8,5,7,12) -48.5165 -DE/DX = 0.0 ! ! D17 D(9,5,7,10) -42.7622 -DE/DX = 0.0 ! ! D18 D(9,5,7,11) 72.2058 -DE/DX = 0.0 ! ! D19 D(9,5,7,12) -163.4816 -DE/DX = 0.0 ! ! D20 D(5,7,12,13) -1.5873 -DE/DX = 0.0 ! ! D21 D(5,7,12,14) 177.2448 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -122.6633 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 56.1688 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 122.84 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -58.3279 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 178.695 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -2.3267 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0865 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787762 -0.163801 0.101876 2 1 0 1.822292 -0.408567 0.239293 3 1 0 0.184985 -0.905798 -0.386616 4 6 0 0.274408 0.984805 0.487234 5 6 0 0.988497 2.109241 1.208455 6 1 0 -0.769637 1.175667 0.303396 7 6 0 2.467748 1.867542 1.558858 8 1 0 0.900429 3.020734 0.623720 9 1 0 0.449589 2.293675 2.135037 10 1 0 2.759290 2.599307 2.308858 11 1 0 2.572339 0.895099 2.032052 12 6 0 3.456731 1.973974 0.416444 13 6 0 3.186344 2.221896 -0.847220 14 1 0 4.484122 1.844272 0.712928 15 1 0 3.968720 2.297110 -1.578500 16 1 0 2.184978 2.343787 -1.209825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071936 0.000000 3 H 1.073556 1.822025 0.000000 4 C 1.315800 2.097357 2.084704 0.000000 5 C 2.536047 2.823800 3.504332 1.514741 0.000000 6 H 2.064043 3.038421 2.391634 1.077150 2.186716 7 C 3.011894 2.708974 4.085008 2.595832 1.539280 8 H 3.228975 3.571795 4.117073 2.134370 1.086504 9 H 3.207381 3.574951 4.082325 2.111654 1.087655 10 H 4.048761 3.769399 5.116482 3.478444 2.141672 11 H 2.834002 2.340107 3.846121 2.770378 2.158936 12 C 3.434011 2.894697 4.431965 3.333263 2.595718 13 C 3.513621 3.156023 4.359218 3.433735 3.011481 14 H 4.250744 3.519226 5.220581 4.302478 3.540501 15 H 4.358698 3.902847 5.098614 4.431405 4.084622 16 H 3.156069 3.131603 3.903517 2.894325 2.708257 6 7 8 9 10 6 H 0.000000 7 C 3.540556 0.000000 8 H 2.509183 2.158894 0.000000 9 H 2.468068 2.141620 1.736649 0.000000 10 H 4.301390 1.087647 2.544141 2.336310 0.000000 11 H 3.773032 1.086506 3.049099 2.544148 1.736634 12 C 4.302587 1.514769 2.770081 3.478315 2.111562 13 C 4.250682 2.535974 2.833234 4.048313 3.207124 14 H 5.311942 2.186757 3.772913 4.301374 2.468221 15 H 5.220267 3.504350 3.845493 5.116117 4.082352 16 H 3.519103 2.823540 2.338848 3.768579 3.574389 11 12 13 14 15 11 H 0.000000 12 C 2.134551 0.000000 13 C 3.229179 1.315835 0.000000 14 H 2.509169 1.077153 2.064192 0.000000 15 H 4.117232 2.084791 1.073564 2.391933 0.000000 16 H 3.571905 2.097348 1.071948 3.038512 1.822042 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 -1.660884 -0.995921 0.573041 2 1 0 -0.879600 -1.125571 1.295420 3 1 0 -2.473053 -1.696355 0.620967 4 6 0 -1.631606 -0.048583 -0.339661 5 6 0 -0.573963 1.021901 -0.512562 6 1 0 -2.440408 0.016263 -1.048101 7 6 0 0.574297 1.021953 0.512563 8 1 0 -0.161995 0.957552 -1.515872 9 1 0 -1.075572 1.985273 -0.455156 10 1 0 1.076250 1.985116 0.454792 11 1 0 0.162367 0.958124 1.515925 12 6 0 1.631686 -0.048833 0.339726 13 6 0 1.660542 -0.996103 -0.573110 14 1 0 2.440300 0.015576 1.048425 15 1 0 2.472039 -1.697346 -0.620777 16 1 0 0.879243 -1.125118 -1.295605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947862 2.5963606 2.1656803 ********************************************************************** 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 -- -11.17059 -11.17047 -11.16869 -11.16844 -11.15250 Alpha occ. eigenvalues -- -11.15247 -1.09941 -1.04289 -0.97395 -0.88534 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64876 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54561 -0.53764 -0.49748 -0.47444 Alpha occ. eigenvalues -- -0.45867 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26774 0.29716 0.31369 Alpha virt. eigenvalues -- 0.32281 0.34369 0.36165 0.36918 0.38837 Alpha virt. eigenvalues -- 0.39064 0.39235 0.40769 0.51504 0.52369 Alpha virt. eigenvalues -- 0.58874 0.64709 0.85308 0.90947 0.91950 Alpha virt. eigenvalues -- 0.94943 0.99229 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09173 1.09406 1.11296 1.11755 1.15048 Alpha virt. eigenvalues -- 1.19445 1.21596 1.33701 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38142 1.40893 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44887 1.48460 1.51480 1.63181 1.65937 Alpha virt. eigenvalues -- 1.70906 1.78138 1.99484 2.04426 2.26760 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202863 0.396634 0.397015 0.548280 -0.069797 -0.044999 2 H 0.396634 0.455049 -0.021466 -0.049619 -0.002898 0.002266 3 H 0.397015 -0.021466 0.468733 -0.052375 0.002538 -0.002731 4 C 0.548280 -0.049619 -0.052375 5.255895 0.268231 0.403824 5 C -0.069797 -0.002898 0.002538 0.268231 5.429698 -0.042428 6 H -0.044999 0.002266 -0.002731 0.403824 -0.042428 0.465920 7 C -0.003158 -0.001315 0.000014 -0.072139 0.257372 0.002274 8 H 0.000875 0.000042 -0.000053 -0.048632 0.382907 -0.000359 9 H 0.001055 0.000025 -0.000058 -0.050660 0.390286 -0.000825 10 H -0.000034 0.000093 0.000000 0.003273 -0.041958 -0.000028 11 H 0.002153 0.000037 -0.000044 -0.002278 -0.042175 0.000023 12 C -0.001531 0.001307 0.000007 0.003951 -0.072154 -0.000068 13 C -0.002596 0.001271 0.000034 -0.001532 -0.003172 0.000024 14 H 0.000024 0.000027 0.000000 -0.000068 0.002274 0.000000 15 H 0.000034 0.000010 0.000000 0.000007 0.000014 0.000000 16 H 0.001269 0.000022 0.000010 0.001306 -0.001319 0.000027 7 8 9 10 11 12 1 C -0.003158 0.000875 0.001055 -0.000034 0.002153 -0.001531 2 H -0.001315 0.000042 0.000025 0.000093 0.000037 0.001307 3 H 0.000014 -0.000053 -0.000058 0.000000 -0.000044 0.000007 4 C -0.072139 -0.048632 -0.050660 0.003273 -0.002278 0.003951 5 C 0.257372 0.382907 0.390286 -0.041958 -0.042175 -0.072154 6 H 0.002274 -0.000359 -0.000825 -0.000028 0.000023 -0.000068 7 C 5.429674 -0.042181 -0.041962 0.390266 0.382914 0.268247 8 H -0.042181 0.509682 -0.028474 -0.001061 0.003379 -0.002281 9 H -0.041962 -0.028474 0.506668 -0.003294 -0.001061 0.003274 10 H 0.390266 -0.001061 -0.003294 0.506705 -0.028475 -0.050684 11 H 0.382914 0.003379 -0.001061 -0.028475 0.509633 -0.048599 12 C 0.268247 -0.002281 0.003274 -0.050684 -0.048599 5.255916 13 C -0.069822 0.002151 -0.000034 0.001057 0.000874 0.548278 14 H -0.042424 0.000023 -0.000028 -0.000822 -0.000361 0.403813 15 H 0.002538 -0.000044 0.000000 -0.000058 -0.000053 -0.052359 16 H -0.002899 0.000036 0.000093 0.000025 0.000042 -0.049628 13 14 15 16 1 C -0.002596 0.000024 0.000034 0.001269 2 H 0.001271 0.000027 0.000010 0.000022 3 H 0.000034 0.000000 0.000000 0.000010 4 C -0.001532 -0.000068 0.000007 0.001306 5 C -0.003172 0.002274 0.000014 -0.001319 6 H 0.000024 0.000000 0.000000 0.000027 7 C -0.069822 -0.042424 0.002538 -0.002899 8 H 0.002151 0.000023 -0.000044 0.000036 9 H -0.000034 -0.000028 0.000000 0.000093 10 H 0.001057 -0.000822 -0.000058 0.000025 11 H 0.000874 -0.000361 -0.000053 0.000042 12 C 0.548278 0.403813 -0.052359 -0.049628 13 C 5.202873 -0.044971 0.397006 0.396642 14 H -0.044971 0.465886 -0.002728 0.002265 15 H 0.397006 -0.002728 0.468713 -0.021466 16 H 0.396642 0.002265 -0.021466 0.455058 Mulliken atomic charges: 1 1 C -0.428087 2 H 0.218516 3 H 0.208376 4 C -0.207463 5 C -0.457418 6 H 0.217081 7 C -0.457399 8 H 0.223991 9 H 0.224995 10 H 0.224997 11 H 0.223991 12 C -0.207489 13 C -0.428082 14 H 0.217090 15 H 0.208384 16 H 0.218518 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001196 4 C 0.009618 5 C -0.008431 7 C -0.008411 12 C 0.009601 13 C -0.001180 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.4558 Z= 0.0003 Tot= 0.4558 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6938 YY= -38.4510 ZZ= -38.4980 XY= -0.0007 XZ= 2.1550 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1462 YY= 0.0966 ZZ= 0.0496 XY= -0.0007 XZ= 2.1550 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0116 YYY= 2.3652 ZZZ= 0.0014 XYY= 0.0042 XXY= -5.0004 XXZ= 0.0051 XZZ= 0.0003 YZZ= -0.5497 YYZ= 0.0005 XYZ= 3.3130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6969 YYYY= -243.2007 ZZZZ= -130.5638 XXXY= 0.0074 XXXZ= 19.6686 YYYX= -0.0133 YYYZ= -0.0009 ZZZX= 5.0529 ZZZY= 0.0004 XXYY= -117.4587 XXZZ= -111.0491 YYZZ= -63.4186 XXYZ= -0.0079 YYXZ= -4.3235 ZZXY= 0.0007 N-N= 2.237686772375D+02 E-N=-9.857954004087D+02 KE= 2.312704094565D+02 1|1|UNPC-CHWS-279|FOpt|RHF|3-21G|C6H10|SP4109|09-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.7877616106,-0.16 38013075,0.1018758331|H,1.8222919464,-0.4085668178,0.2392928311|H,0.18 49849085,-0.905797862,-0.3866164256|C,0.2744076,0.9848052274,0.4872339 342|C,0.9884973064,2.1092409813,1.2084546444|H,-0.7696365449,1.1756669 907,0.3033957622|C,2.4677475315,1.8675420095,1.5588584841|H,0.90042893 3,3.0207340397,0.6237201186|H,0.4495886522,2.2936750139,2.1350370241|H ,2.7592899062,2.5993074348,2.3088577941|H,2.5723388384,0.8950994209,2. 0320515222|C,3.4567305465,1.9739737801,0.416443845|C,3.1863437879,2.22 18962509,-0.8472202332|H,4.4841219029,1.8442723475,0.7129278172|H,3.96 87202603,2.2971102848,-1.57850009|H,2.1849777643,2.3437872457,-1.20982 50516||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6877161|RMSD=3.266e- 009|RMSF=1.409e-005|Dipole=-0.0230284,0.085131,0.1561619|Quadrupole=1. 2144871,-1.0903429,-0.1241442,-0.7825689,0.5953205,0.5193308|PG=C01 [X (C6H10)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 13:12:41 2011.