Entering Link 1 = C:\G09W\l1.exe PID= 4008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 22-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\MS_15_hexadiene_anti_react.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; -------------------------- MS_15_hexadiene_anti_react -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.39771 0.38934 1.15999 C 1.90442 0.42536 1.16243 H 0.01824 -0.14248 0.2541 H 0.01525 -0.14385 2.0638 H 2.26662 0.98748 0.26103 H 2.2638 0.98618 2.06576 C 2.51039 -0.99041 1.16235 H 1.86731 -1.8456 1.16057 C -0.17425 1.81919 1.16006 H 0.48908 2.65876 1.16188 C -1.51482 2.01774 1.15783 H -2.18313 1.18212 1.1558 H -1.90631 3.01355 1.15809 C 3.85532 -1.15687 1.16451 H 4.50348 -0.30553 1.16 H 4.27049 -2.14303 1.17075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 estimate D2E/DX2 ! ! R2 R(1,3) 1.1169 estimate D2E/DX2 ! ! R3 R(1,4) 1.1169 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1224 estimate D2E/DX2 ! ! R6 R(2,6) 1.1224 estimate D2E/DX2 ! ! R7 R(2,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.6308 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6361 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.4325 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2212 estimate D2E/DX2 ! ! A5 A(3,1,9) 108.4186 estimate D2E/DX2 ! ! A6 A(4,1,9) 108.4228 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4684 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4724 estimate D2E/DX2 ! ! A9 A(1,2,7) 111.802 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0263 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.4761 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.4767 estimate D2E/DX2 ! ! A13 A(2,7,8) 119.8865 estimate D2E/DX2 ! ! A14 A(2,7,14) 120.2269 estimate D2E/DX2 ! ! A15 A(8,7,14) 119.8865 estimate D2E/DX2 ! ! A16 A(1,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(7,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 61.5233 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 178.5495 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -59.9619 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -178.5558 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -61.5296 estimate D2E/DX2 ! ! D6 D(4,1,2,7) 59.959 estimate D2E/DX2 ! ! D7 D(9,1,2,5) -58.5119 estimate D2E/DX2 ! ! D8 D(9,1,2,6) 58.5143 estimate D2E/DX2 ! ! D9 D(9,1,2,7) -179.9971 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -0.0109 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 179.9891 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -121.3675 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 58.6325 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 121.3551 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -58.6449 estimate D2E/DX2 ! ! D16 D(1,2,7,8) 0.0066 estimate D2E/DX2 ! ! D17 D(1,2,7,14) -179.9934 estimate D2E/DX2 ! ! D18 D(5,2,7,8) -121.4742 estimate D2E/DX2 ! ! D19 D(5,2,7,14) 58.5258 estimate D2E/DX2 ! ! D20 D(6,2,7,8) 121.4928 estimate D2E/DX2 ! ! D21 D(6,2,7,14) -58.5072 estimate D2E/DX2 ! ! D22 D(2,7,14,15) -0.3896 estimate D2E/DX2 ! ! D23 D(2,7,14,16) 179.6104 estimate D2E/DX2 ! ! D24 D(8,7,14,15) 179.6104 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -0.3896 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0123 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9877 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9877 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0123 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 0.397706 0.389338 1.159988 2 6 0 1.904423 0.425358 1.162429 3 1 0 0.018242 -0.142482 0.254100 4 1 0 0.015250 -0.143851 2.063795 5 1 0 2.266619 0.987480 0.261030 6 1 0 2.263799 0.986176 2.065759 7 6 0 2.510389 -0.990412 1.162346 8 1 0 1.867313 -1.845603 1.160573 9 6 0 -0.174250 1.819187 1.160062 10 1 0 0.489081 2.658763 1.161883 11 6 0 -1.514823 2.017744 1.157828 12 1 0 -2.183130 1.182123 1.155802 13 1 0 -1.906312 3.013553 1.158091 14 6 0 3.855325 -1.156873 1.164512 15 1 0 4.503478 -0.305535 1.160005 16 1 0 4.270493 -2.143026 1.170749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507150 0.000000 3 H 1.116897 2.169143 0.000000 4 H 1.116884 2.169201 1.809698 0.000000 5 H 2.158411 1.122358 2.516359 3.098151 0.000000 6 H 2.158458 1.122352 3.098145 2.516533 1.804732 7 C 2.523321 1.540000 2.784725 2.784779 2.187202 8 H 2.674829 2.271265 2.672336 2.672435 2.999164 9 C 1.540000 2.502728 2.169323 2.169369 2.730904 10 H 2.271265 2.644106 2.982069 2.982048 2.600840 11 C 2.511867 3.771864 2.798854 2.798999 4.020572 12 H 2.699859 4.157022 2.722808 2.723148 4.542992 13 H 3.492135 4.606569 3.805478 3.805510 4.724727 14 C 3.787601 2.511867 4.071983 4.071989 2.817537 15 H 4.164158 2.699870 4.578711 4.581175 2.735613 16 H 4.627252 3.492127 4.787908 4.785532 3.826639 6 7 8 9 10 6 H 0.000000 7 C 2.187205 0.000000 8 H 2.999256 1.070000 0.000000 9 C 2.730985 3.886018 4.195076 0.000000 10 H 2.600801 4.171591 4.710504 1.070000 0.000000 11 C 4.020754 5.025073 5.134618 1.355200 2.103938 12 H 4.543303 5.171951 5.056999 2.107479 3.053066 13 H 4.724822 5.961460 6.152370 2.103938 2.421528 14 C 2.817421 1.355200 2.103938 5.009434 5.088289 15 H 2.739538 2.107479 3.053060 5.137663 4.990236 16 H 3.823580 2.103938 2.421536 5.954408 6.111983 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 6.238327 6.475640 7.112591 0.000000 15 H 6.451169 6.850100 7.218154 1.070000 0.000000 16 H 7.126153 7.259896 8.046327 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623341 0.444206 -0.000190 2 6 0 -0.616896 -0.412131 0.000260 3 1 0 0.649958 1.097794 -0.905492 4 1 0 0.649876 1.099030 0.904205 5 1 0 -0.610627 -1.080043 -0.901706 6 1 0 -0.610811 -1.078953 0.903026 7 6 0 -1.899975 0.439519 -0.000393 8 1 0 -1.831151 1.507303 -0.001181 9 6 0 1.885699 -0.437867 0.000406 10 1 0 1.791375 -1.503701 0.001218 11 6 0 3.115630 0.131200 -0.000095 12 1 0 3.216285 1.196455 -0.001106 13 1 0 3.989066 -0.486868 0.000523 14 6 0 -3.115954 -0.158781 0.000028 15 1 0 -3.191130 -1.226122 -0.005469 16 1 0 -4.003903 0.438222 0.005878 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7720237 1.2872292 1.2278791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0454762314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.675133790 A.U. after 11 cycles Convg = 0.3706D-08 -V/T = 2.0033 ********************************************************************** 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 -- -11.17871 -11.17819 -11.17671 -11.17525 -11.16022 Alpha occ. eigenvalues -- -11.15983 -1.09315 -1.04151 -0.97289 -0.84601 Alpha occ. eigenvalues -- -0.77003 -0.75050 -0.64245 -0.62157 -0.61605 Alpha occ. eigenvalues -- -0.58905 -0.55760 -0.50322 -0.50261 -0.49250 Alpha occ. eigenvalues -- -0.45966 -0.35110 -0.35102 Alpha virt. eigenvalues -- 0.16144 0.18774 0.28334 0.28864 0.29812 Alpha virt. eigenvalues -- 0.31484 0.32307 0.32393 0.36089 0.36366 Alpha virt. eigenvalues -- 0.39532 0.41375 0.45358 0.48093 0.50593 Alpha virt. eigenvalues -- 0.57412 0.57827 0.88852 0.89103 0.95767 Alpha virt. eigenvalues -- 0.95904 0.99997 1.00555 1.03867 1.06792 Alpha virt. eigenvalues -- 1.07249 1.09042 1.09911 1.10105 1.15481 Alpha virt. eigenvalues -- 1.17350 1.23624 1.27216 1.33207 1.33437 Alpha virt. eigenvalues -- 1.34127 1.38602 1.38893 1.41708 1.41881 Alpha virt. eigenvalues -- 1.42609 1.46301 1.58432 1.63996 1.66165 Alpha virt. eigenvalues -- 1.74034 1.75880 2.01236 2.04524 2.15207 Alpha virt. eigenvalues -- 2.62713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.456498 0.222419 0.386977 0.387003 -0.046497 -0.046589 2 C 0.222419 5.449530 -0.044669 -0.044687 0.386421 0.386632 3 H 0.386977 -0.044669 0.502360 -0.022652 -0.002205 0.003058 4 H 0.387003 -0.044687 -0.022652 0.502322 0.003059 -0.002203 5 H -0.046497 0.386421 -0.002205 0.003059 0.506940 -0.024247 6 H -0.046589 0.386632 0.003058 -0.002203 -0.024247 0.506714 7 C -0.073996 0.273016 -0.000667 -0.000665 -0.043295 -0.043237 8 H -0.002136 -0.033000 0.001008 0.001013 0.001488 0.001476 9 C 0.268876 -0.078322 -0.045249 -0.045247 -0.000994 -0.000979 10 H -0.033504 -0.002425 0.001565 0.001564 0.001184 0.001185 11 C -0.086596 0.003469 -0.002128 -0.002128 0.000069 0.000068 12 H -0.001119 0.000014 0.000794 0.000793 0.000002 0.000002 13 H 0.002534 -0.000071 -0.000012 -0.000012 -0.000001 -0.000001 14 C 0.003330 -0.086729 0.000059 0.000060 -0.002075 -0.002170 15 H 0.000015 -0.001047 0.000002 0.000002 0.000787 0.000764 16 H -0.000067 0.002525 0.000000 0.000000 -0.000010 -0.000009 7 8 9 10 11 12 1 C -0.073996 -0.002136 0.268876 -0.033504 -0.086596 -0.001119 2 C 0.273016 -0.033000 -0.078322 -0.002425 0.003469 0.000014 3 H -0.000667 0.001008 -0.045249 0.001565 -0.002128 0.000794 4 H -0.000665 0.001013 -0.045247 0.001564 -0.002128 0.000793 5 H -0.043295 0.001488 -0.000994 0.001184 0.000069 0.000002 6 H -0.043237 0.001476 -0.000979 0.001185 0.000068 0.000002 7 C 5.274558 0.399437 0.004465 0.000046 -0.000071 0.000001 8 H 0.399437 0.443811 0.000035 0.000002 0.000000 0.000000 9 C 0.004465 0.000035 5.284559 0.399376 0.542199 -0.054230 10 H 0.000046 0.000002 0.399376 0.444798 -0.039046 0.001969 11 C -0.000071 0.000000 0.542199 -0.039046 5.214913 0.400367 12 H 0.000001 0.000000 -0.054230 0.001969 0.400367 0.462822 13 H 0.000000 0.000000 -0.050481 -0.001407 0.394239 -0.019053 14 C 0.541236 -0.039014 -0.000075 -0.000001 0.000000 0.000000 15 H -0.054139 0.001962 0.000001 0.000000 0.000000 0.000000 16 H -0.050374 -0.001403 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002534 0.003330 0.000015 -0.000067 2 C -0.000071 -0.086729 -0.001047 0.002525 3 H -0.000012 0.000059 0.000002 0.000000 4 H -0.000012 0.000060 0.000002 0.000000 5 H -0.000001 -0.002075 0.000787 -0.000010 6 H -0.000001 -0.002170 0.000764 -0.000009 7 C 0.000000 0.541236 -0.054139 -0.050374 8 H 0.000000 -0.039014 0.001962 -0.001403 9 C -0.050481 -0.000075 0.000001 0.000000 10 H -0.001407 -0.000001 0.000000 0.000000 11 C 0.394239 0.000000 0.000000 0.000000 12 H -0.019053 0.000000 0.000000 0.000000 13 H 0.463564 0.000000 0.000000 0.000000 14 C 0.000000 5.215048 0.400322 0.394019 15 H 0.000000 0.400322 0.462228 -0.019045 16 H 0.000000 0.394019 -0.019045 0.463467 Mulliken atomic charges: 1 1 C -0.437149 2 C -0.433077 3 H 0.221757 4 H 0.221778 5 H 0.219373 6 H 0.219535 7 C -0.226314 8 H 0.225321 9 C -0.223935 10 H 0.224694 11 C -0.425355 12 H 0.207636 13 H 0.210700 14 C -0.424010 15 H 0.208148 16 H 0.210898 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006386 2 C 0.005831 7 C -0.000992 9 C 0.000758 11 C -0.007019 14 C -0.004964 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 963.9836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0029 Y= 0.0057 Z= 0.0004 Tot= 0.0065 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1322 YY= -36.1100 ZZ= -42.6156 XY= -0.0027 XZ= -0.0062 YZ= 0.0050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1537 YY= 3.1759 ZZ= -3.3296 XY= -0.0027 XZ= -0.0062 YZ= 0.0050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2993 YYY= -0.0427 ZZZ= 0.0011 XYY= 0.0111 XXY= 0.1183 XXZ= 0.0441 XZZ= 0.0895 YZZ= 0.0720 YYZ= -0.0091 XYZ= -0.0399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1102.5914 YYYY= -109.3863 ZZZZ= -58.1725 XXXY= -8.9342 XXXZ= -0.2252 YYYX= 0.1101 YYYZ= 0.0080 ZZZX= -0.0116 ZZZY= 0.0002 XXYY= -196.9518 XXZZ= -236.1109 YYZZ= -28.3018 XXYZ= 0.0972 YYXZ= 0.0284 ZZXY= 2.2290 N-N= 2.100454762314D+02 E-N=-9.579687835094D+02 KE= 2.309072312249D+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 -0.025271570 0.004728551 -0.000068617 2 6 0.025047136 0.001672620 -0.000191031 3 1 0.008039283 0.007897694 0.017520594 4 1 0.008101052 0.007926976 -0.017474095 5 1 -0.006942595 -0.012296623 0.018653716 6 1 -0.006884261 -0.012348678 -0.018706906 7 6 0.057186474 0.015708126 0.000101342 8 1 -0.004707318 0.000092588 0.000271148 9 6 -0.059144507 -0.012549261 -0.000105324 10 1 0.004559856 -0.000032206 0.000017411 11 6 0.054836512 0.000838115 0.000097836 12 1 -0.004887815 0.000783277 0.000000940 13 1 -0.005695866 -0.000050796 -0.000020137 14 6 -0.054742021 -0.001859216 -0.000106904 15 1 0.004859574 -0.000695443 0.000289937 16 1 0.005646065 0.000184276 -0.000279910 ------------------------------------------------------------------- Cartesian Forces: Max 0.059144507 RMS 0.018592605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043610347 RMS 0.010419366 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 0.00671 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04215 Eigenvalues --- 0.04397 0.05484 0.05515 0.09006 0.09154 Eigenvalues --- 0.12556 0.12727 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21938 0.21949 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.31326 Eigenvalues --- 0.31326 0.31639 0.31881 0.31882 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.93397930D-02 EMin= 2.36824089D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03899456 RMS(Int)= 0.00070723 Iteration 2 RMS(Cart)= 0.00127811 RMS(Int)= 0.00015145 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00015145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84810 0.01923 0.00000 0.05728 0.05728 2.90538 R2 2.11063 -0.02070 0.00000 -0.06122 -0.06122 2.04941 R3 2.11061 -0.02070 0.00000 -0.06121 -0.06121 2.04939 R4 2.91018 -0.00639 0.00000 -0.02097 -0.02097 2.88921 R5 2.12095 -0.02338 0.00000 -0.07030 -0.07030 2.05065 R6 2.12094 -0.02343 0.00000 -0.07045 -0.07045 2.05049 R7 2.91018 -0.00910 0.00000 -0.02989 -0.02989 2.88028 R8 2.02201 0.00275 0.00000 0.00703 0.00703 2.02904 R9 2.56096 -0.04361 0.00000 -0.07807 -0.07807 2.48289 R10 2.02201 0.00280 0.00000 0.00715 0.00715 2.02916 R11 2.56096 -0.04355 0.00000 -0.07795 -0.07795 2.48301 R12 2.02201 0.00244 0.00000 0.00623 0.00623 2.02824 R13 2.02201 0.00204 0.00000 0.00520 0.00520 2.02721 R14 2.02201 0.00239 0.00000 0.00610 0.00610 2.02811 R15 2.02201 0.00202 0.00000 0.00516 0.00516 2.02716 A1 1.93087 -0.00392 0.00000 -0.02045 -0.02097 1.90990 A2 1.93096 -0.00393 0.00000 -0.02054 -0.02106 1.90991 A3 1.92741 0.01107 0.00000 0.05216 0.05209 1.97950 A4 1.88882 0.00093 0.00000 -0.01412 -0.01464 1.87418 A5 1.89226 -0.00214 0.00000 0.00128 0.00145 1.89371 A6 1.89233 -0.00215 0.00000 0.00118 0.00135 1.89368 A7 1.91058 -0.00157 0.00000 -0.00284 -0.00278 1.90780 A8 1.91065 -0.00154 0.00000 -0.00281 -0.00275 1.90791 A9 1.95131 0.00753 0.00000 0.03332 0.03332 1.98464 A10 1.86796 0.00104 0.00000 -0.00195 -0.00209 1.86587 A11 1.91072 -0.00284 0.00000 -0.01333 -0.01345 1.89727 A12 1.91073 -0.00291 0.00000 -0.01396 -0.01408 1.89665 A13 2.09241 -0.01113 0.00000 -0.05189 -0.05189 2.04053 A14 2.09836 0.01454 0.00000 0.06074 0.06074 2.15909 A15 2.09241 -0.00341 0.00000 -0.00885 -0.00885 2.08357 A16 2.09241 -0.01103 0.00000 -0.05116 -0.05116 2.04125 A17 2.09836 0.01478 0.00000 0.06176 0.06176 2.16012 A18 2.09241 -0.00375 0.00000 -0.01060 -0.01060 2.08182 A19 2.09836 0.00222 0.00000 0.01238 0.01238 2.11073 A20 2.09241 0.00427 0.00000 0.02380 0.02380 2.11621 A21 2.09241 -0.00649 0.00000 -0.03618 -0.03618 2.05624 A22 2.09836 0.00223 0.00000 0.01241 0.01241 2.11077 A23 2.09241 0.00422 0.00000 0.02354 0.02354 2.11595 A24 2.09241 -0.00645 0.00000 -0.03595 -0.03595 2.05647 D1 1.07378 0.00225 0.00000 0.02509 0.02486 1.09864 D2 3.11628 0.00172 0.00000 0.01947 0.01917 3.13545 D3 -1.04653 0.00196 0.00000 0.02189 0.02163 -1.02491 D4 -3.11639 -0.00170 0.00000 -0.01927 -0.01897 -3.13536 D5 -1.07389 -0.00223 0.00000 -0.02489 -0.02466 -1.09856 D6 1.04648 -0.00199 0.00000 -0.02247 -0.02221 1.02428 D7 -1.02122 0.00027 0.00000 0.00282 0.00285 -1.01837 D8 1.02127 -0.00026 0.00000 -0.00280 -0.00283 1.01843 D9 -3.14154 -0.00003 0.00000 -0.00038 -0.00038 3.14126 D10 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00015 D11 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D12 -2.11826 -0.00062 0.00000 -0.00775 -0.00796 -2.12623 D13 1.02333 -0.00063 0.00000 -0.00778 -0.00799 1.01534 D14 2.11805 0.00062 0.00000 0.00767 0.00787 2.12592 D15 -1.02355 0.00062 0.00000 0.00764 0.00785 -1.01570 D16 0.00011 0.00000 0.00000 -0.00004 -0.00003 0.00008 D17 -3.14148 -0.00001 0.00000 -0.00039 -0.00039 3.14132 D18 -2.12012 -0.00103 0.00000 -0.00930 -0.00919 -2.12931 D19 1.02147 -0.00104 0.00000 -0.00965 -0.00954 1.01193 D20 2.12045 0.00103 0.00000 0.00882 0.00871 2.12916 D21 -1.02114 0.00102 0.00000 0.00847 0.00836 -1.01279 D22 -0.00680 0.00025 0.00000 0.00551 0.00551 -0.00129 D23 3.13479 0.00025 0.00000 0.00557 0.00557 3.14036 D24 3.13479 0.00024 0.00000 0.00515 0.00515 3.13994 D25 -0.00680 0.00024 0.00000 0.00521 0.00521 -0.00159 D26 -0.00021 0.00001 0.00000 0.00018 0.00018 -0.00003 D27 3.14138 0.00001 0.00000 0.00020 0.00020 3.14158 D28 3.14138 0.00001 0.00000 0.00016 0.00016 3.14154 D29 -0.00021 0.00001 0.00000 0.00017 0.00017 -0.00004 Item Value Threshold Converged? Maximum Force 0.043610 0.000450 NO RMS Force 0.010419 0.000300 NO Maximum Displacement 0.112328 0.001800 NO RMS Displacement 0.038447 0.001200 NO Predicted change in Energy=-1.024927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390900 0.407837 1.160022 2 6 0 1.928245 0.426482 1.162222 3 1 0 0.037862 -0.127419 0.285378 4 1 0 0.035368 -0.128096 2.033234 5 1 0 2.281765 0.968553 0.291158 6 1 0 2.279358 0.967736 2.034659 7 6 0 2.558041 -0.961496 1.163019 8 1 0 1.886993 -1.799692 1.161921 9 6 0 -0.233691 1.803340 1.159695 10 1 0 0.441083 2.638620 1.161135 11 6 0 -1.529036 2.023675 1.157750 12 1 0 -2.227360 1.208622 1.156230 13 1 0 -1.923885 3.021117 1.157614 14 6 0 3.854657 -1.173840 1.164559 15 1 0 4.547934 -0.354582 1.164159 16 1 0 4.255366 -2.168916 1.166199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537460 0.000000 3 H 1.084499 2.156203 0.000000 4 H 1.084493 2.156201 1.747857 0.000000 5 H 2.155157 1.085159 2.497257 3.046928 0.000000 6 H 2.155169 1.085073 3.046909 2.497267 1.743503 7 C 2.563510 1.524181 2.795932 2.795658 2.135781 8 H 2.666736 2.226557 2.642746 2.642334 2.928696 9 C 1.528903 2.563146 2.136821 2.136799 2.789041 10 H 2.231348 2.665560 2.929251 2.929143 2.633267 11 C 2.509400 3.808390 2.800608 2.800705 4.048020 12 H 2.737984 4.228573 2.770311 2.770540 4.597629 13 H 3.491055 4.644465 3.810843 3.810896 4.759334 14 C 3.807799 2.504416 4.054118 4.054028 2.797618 15 H 4.226374 2.733649 4.600501 4.601069 2.765563 16 H 4.644760 3.485914 4.767693 4.767083 3.808479 6 7 8 9 10 6 H 0.000000 7 C 2.135265 0.000000 8 H 2.928188 1.073722 0.000000 9 C 2.789124 3.929135 4.180807 0.000000 10 H 2.633278 4.176404 4.667898 1.073785 0.000000 11 C 4.048190 5.061172 5.127124 1.313951 2.063865 12 H 4.597844 5.254476 5.096850 2.080485 3.027459 13 H 4.759499 5.995740 6.145161 2.083204 2.395702 14 C 2.797318 1.313889 2.064800 5.057491 5.117358 15 H 2.766357 2.080390 3.028029 5.246007 5.081879 16 H 3.807547 2.082975 2.396986 5.994206 6.136871 11 12 13 14 15 11 C 0.000000 12 H 1.073298 0.000000 13 H 1.072752 1.837725 0.000000 14 C 6.261652 6.532008 7.140676 0.000000 15 H 6.525773 6.953293 7.299303 1.073228 0.000000 16 H 7.144032 7.309829 8.069675 1.072728 1.837773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638936 0.431016 -0.000148 2 6 0 -0.640257 -0.421889 -0.000005 3 1 0 0.644436 1.072920 -0.874257 4 1 0 0.644313 1.073402 0.873600 5 1 0 -0.640606 -1.068329 -0.871605 6 1 0 -0.640874 -1.067774 0.871898 7 6 0 -1.924376 0.399187 0.000114 8 1 0 -1.818075 1.467634 0.000011 9 6 0 1.922788 -0.399206 0.000194 10 1 0 1.811774 -1.467237 0.000634 11 6 0 3.129172 0.121473 -0.000046 12 1 0 3.270953 1.185365 -0.000536 13 1 0 4.003551 -0.500023 0.000228 14 6 0 -3.127474 -0.128886 -0.000054 15 1 0 -3.262730 -1.193556 -0.001476 16 1 0 -4.005481 0.487433 0.001168 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1122226 1.2675359 1.2133803 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9342479371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684877932 A.U. after 11 cycles Convg = 0.5553D-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 -0.004338515 0.002851912 -0.000004167 2 6 0.003884328 0.000563096 -0.000039584 3 1 0.000736434 -0.001470662 -0.000620351 4 1 0.000734098 -0.001474075 0.000625154 5 1 -0.000903438 0.000768059 -0.000789469 6 1 -0.000921033 0.000831929 0.000825579 7 6 -0.004087395 0.002983031 -0.000078915 8 1 -0.002214283 -0.000773202 0.000073524 9 6 0.004555920 -0.004373809 0.000000383 10 1 0.002436600 0.000525395 0.000007335 11 6 0.001205435 0.000314544 0.000000896 12 1 -0.003226182 0.001005333 -0.000002986 13 1 -0.002151449 -0.000795754 -0.000004321 14 6 -0.001160810 -0.000823369 -0.000005598 15 1 0.003245747 -0.000945920 0.000067282 16 1 0.002204545 0.000813491 -0.000054762 ------------------------------------------------------------------- Cartesian Forces: Max 0.004555920 RMS 0.001866601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004858102 RMS 0.001754733 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= -9.74D-03 DEPred=-1.02D-02 R= 9.51D-01 SS= 1.41D+00 RLast= 2.46D-01 DXNew= 5.0454D-01 7.3722D-01 Trust test= 9.51D-01 RLast= 2.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00671 0.01240 0.01242 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.04025 Eigenvalues --- 0.04073 0.05459 0.05518 0.09343 0.09498 Eigenvalues --- 0.12888 0.12929 0.15116 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21138 0.21982 Eigenvalues --- 0.22000 0.23202 0.28071 0.28539 0.31326 Eigenvalues --- 0.31513 0.31679 0.31881 0.33248 0.37153 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37260 Eigenvalues --- 0.53929 0.58582 RFO step: Lambda=-9.42518006D-04 EMin= 2.36824177D-03 Quartic linear search produced a step of -0.01529. Iteration 1 RMS(Cart)= 0.02115273 RMS(Int)= 0.00021933 Iteration 2 RMS(Cart)= 0.00026645 RMS(Int)= 0.00006007 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90538 0.00009 -0.00088 0.00393 0.00306 2.90844 R2 2.04941 0.00099 0.00094 -0.00087 0.00006 2.04947 R3 2.04939 0.00099 0.00094 -0.00086 0.00008 2.04947 R4 2.88921 -0.00419 0.00032 -0.01575 -0.01543 2.87378 R5 2.05065 0.00072 0.00107 -0.00223 -0.00115 2.04950 R6 2.05049 0.00078 0.00108 -0.00205 -0.00098 2.04951 R7 2.88028 -0.00197 0.00046 -0.00870 -0.00825 2.87204 R8 2.02904 0.00199 -0.00011 0.00569 0.00558 2.03462 R9 2.48289 0.00439 0.00119 0.00307 0.00426 2.48716 R10 2.02916 0.00194 -0.00011 0.00557 0.00546 2.03462 R11 2.48301 0.00420 0.00119 0.00274 0.00393 2.48694 R12 2.02824 0.00134 -0.00010 0.00392 0.00382 2.03206 R13 2.02721 0.00005 -0.00008 0.00047 0.00039 2.02760 R14 2.02811 0.00137 -0.00009 0.00401 0.00392 2.03203 R15 2.02716 0.00007 -0.00008 0.00051 0.00043 2.02759 A1 1.90990 0.00030 0.00032 -0.00603 -0.00563 1.90427 A2 1.90991 0.00030 0.00032 -0.00603 -0.00563 1.90427 A3 1.97950 -0.00443 -0.00080 -0.01714 -0.01791 1.96159 A4 1.87418 -0.00059 0.00022 -0.00027 -0.00022 1.87397 A5 1.89371 0.00231 -0.00002 0.01528 0.01514 1.90885 A6 1.89368 0.00231 -0.00002 0.01529 0.01515 1.90883 A7 1.90780 0.00048 0.00004 -0.00395 -0.00386 1.90394 A8 1.90791 0.00044 0.00004 -0.00406 -0.00396 1.90394 A9 1.98464 -0.00486 -0.00051 -0.02187 -0.02240 1.96223 A10 1.86587 -0.00028 0.00003 0.00745 0.00736 1.87323 A11 1.89727 0.00222 0.00021 0.01191 0.01198 1.90924 A12 1.89665 0.00227 0.00022 0.01240 0.01248 1.90913 A13 2.04053 -0.00239 0.00079 -0.01614 -0.01534 2.02518 A14 2.15909 0.00226 -0.00093 0.01399 0.01306 2.17215 A15 2.08357 0.00013 0.00014 0.00215 0.00228 2.08585 A16 2.04125 -0.00251 0.00078 -0.01717 -0.01639 2.02486 A17 2.16012 0.00185 -0.00094 0.01225 0.01131 2.17143 A18 2.08182 0.00066 0.00016 0.00492 0.00508 2.08690 A19 2.11073 0.00265 -0.00019 0.01701 0.01682 2.12755 A20 2.11621 0.00100 -0.00036 0.00768 0.00732 2.12354 A21 2.05624 -0.00365 0.00055 -0.02469 -0.02414 2.03210 A22 2.11077 0.00259 -0.00019 0.01665 0.01646 2.12723 A23 2.11595 0.00109 -0.00036 0.00819 0.00783 2.12378 A24 2.05647 -0.00368 0.00055 -0.02484 -0.02429 2.03218 D1 1.09864 0.00008 -0.00038 0.00136 0.00106 1.09970 D2 3.13545 0.00026 -0.00029 0.00576 0.00546 3.14091 D3 -1.02491 0.00019 -0.00033 0.00385 0.00354 -1.02136 D4 -3.13536 -0.00028 0.00029 -0.00596 -0.00566 -3.14102 D5 -1.09856 -0.00009 0.00038 -0.00156 -0.00126 -1.09981 D6 1.02428 -0.00017 0.00034 -0.00348 -0.00317 1.02111 D7 -1.01837 -0.00010 -0.00004 -0.00229 -0.00229 -1.02067 D8 1.01843 0.00009 0.00004 0.00211 0.00211 1.02054 D9 3.14126 0.00001 0.00001 0.00019 0.00019 3.14146 D10 -0.00015 0.00000 0.00000 -0.00019 -0.00019 -0.00034 D11 3.14142 0.00000 0.00000 -0.00012 -0.00012 3.14130 D12 -2.12623 0.00089 0.00012 0.00789 0.00814 -2.11809 D13 1.01534 0.00090 0.00012 0.00797 0.00821 1.02355 D14 2.12592 -0.00090 -0.00012 -0.00827 -0.00851 2.11741 D15 -1.01570 -0.00090 -0.00012 -0.00820 -0.00844 -1.02414 D16 0.00008 -0.00001 0.00000 -0.00120 -0.00120 -0.00112 D17 3.14132 0.00001 0.00001 -0.00046 -0.00046 3.14086 D18 -2.12931 0.00104 0.00014 0.00992 0.01016 -2.11915 D19 1.01193 0.00105 0.00015 0.01066 0.01091 1.02283 D20 2.12916 -0.00106 -0.00013 -0.01208 -0.01232 2.11684 D21 -1.01279 -0.00104 -0.00013 -0.01134 -0.01158 -1.02436 D22 -0.00129 0.00005 -0.00008 0.00201 0.00193 0.00064 D23 3.14036 0.00004 -0.00009 0.00179 0.00170 -3.14112 D24 3.13994 0.00006 -0.00008 0.00277 0.00269 -3.14055 D25 -0.00159 0.00005 -0.00008 0.00254 0.00246 0.00087 D26 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D27 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D28 3.14154 0.00000 0.00000 0.00010 0.00010 -3.14155 D29 -0.00004 0.00000 0.00000 0.00007 0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.004858 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.059162 0.001800 NO RMS Displacement 0.021223 0.001200 NO Predicted change in Energy=-4.762894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392127 0.397683 1.160159 2 6 0 1.930461 0.445484 1.162403 3 1 0 0.055193 -0.148109 0.285631 4 1 0 0.052652 -0.148582 2.033410 5 1 0 2.269579 0.992310 0.289346 6 1 0 2.267047 0.991936 2.036681 7 6 0 2.553650 -0.940689 1.163111 8 1 0 1.865064 -1.768385 1.163073 9 6 0 -0.230549 1.785099 1.159641 10 1 0 0.458832 2.612131 1.161198 11 6 0 -1.525604 2.019117 1.157513 12 1 0 -2.247119 1.221789 1.155953 13 1 0 -1.917568 3.017917 1.157260 14 6 0 3.848800 -1.174836 1.164171 15 1 0 4.570114 -0.377352 1.165198 16 1 0 4.240923 -2.173572 1.164206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539078 0.000000 3 H 1.084533 2.153535 0.000000 4 H 1.084535 2.153539 1.747780 0.000000 5 H 2.153306 1.084550 2.490798 3.042722 0.000000 6 H 2.153312 1.084556 3.042725 2.490851 1.747337 7 C 2.542328 1.519816 2.764135 2.764026 2.140245 8 H 2.619428 2.214835 2.582796 2.581876 2.923776 9 C 1.520740 2.542546 2.140756 2.140747 2.763435 10 H 2.215453 2.619170 2.923776 2.923572 2.581231 11 C 2.511324 3.797464 2.820632 2.820817 4.026346 12 H 2.764920 4.249101 2.816863 2.817232 4.604805 13 H 3.492897 4.628689 3.830828 3.830943 4.731656 14 C 3.797555 2.511069 4.027090 4.027345 2.820599 15 H 4.249268 2.764929 4.605508 4.605821 2.817011 16 H 4.628672 3.492520 4.732308 4.732622 3.830716 6 7 8 9 10 6 H 0.000000 7 C 2.140165 0.000000 8 H 2.923039 1.076676 0.000000 9 C 2.763384 3.896370 4.125392 0.000000 10 H 2.580919 4.124415 4.600697 1.076676 0.000000 11 C 4.026443 5.039920 5.083486 1.316030 2.071151 12 H 4.605020 5.265334 5.084412 2.093773 3.042244 13 H 4.731700 5.971800 6.100576 2.089469 2.410800 14 C 2.821014 1.316146 2.070630 5.040072 5.082619 15 H 2.817543 2.093676 3.041754 5.265225 5.083273 16 H 3.831168 2.089711 2.410163 5.972032 6.099769 11 12 13 14 15 11 C 0.000000 12 H 1.075322 0.000000 13 H 1.072957 1.826111 0.000000 14 C 6.251848 6.550122 7.129532 0.000000 15 H 6.549878 7.002285 7.322427 1.075303 0.000000 16 H 7.129623 7.322789 8.054727 1.072956 1.826136 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632983 0.437979 0.000030 2 6 0 -0.633107 -0.437108 0.000187 3 1 0 0.620660 1.080013 -0.873956 4 1 0 0.620699 1.080279 0.873824 5 1 0 -0.620219 -1.079685 -0.873413 6 1 0 -0.620132 -1.079507 0.873923 7 6 0 -1.908870 0.388889 0.000268 8 1 0 -1.779770 1.457796 0.001289 9 6 0 1.908990 -0.389339 0.000139 10 1 0 1.778859 -1.458122 0.000635 11 6 0 3.123711 0.117010 -0.000274 12 1 0 3.296953 1.178284 -0.000734 13 1 0 3.995022 -0.509134 -0.000152 14 6 0 -3.123740 -0.117402 -0.000387 15 1 0 -3.296728 -1.178699 -0.000460 16 1 0 -3.995150 0.508601 -0.000728 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1109539 1.2750740 1.2203209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2023562970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685376845 A.U. after 10 cycles Convg = 0.2085D-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 -0.001237010 0.001624182 -0.000002767 2 6 0.001125636 -0.001150096 0.000025099 3 1 -0.000137601 -0.000653473 -0.000715871 4 1 -0.000138316 -0.000652474 0.000716778 5 1 0.000146974 0.000612284 -0.000750503 6 1 0.000134890 0.000625927 0.000754011 7 6 0.000139852 0.000178139 0.000023329 8 1 0.000345332 -0.000045323 -0.000044221 9 6 0.000129470 -0.000777327 0.000002029 10 1 -0.000418626 0.000070862 -0.000001734 11 6 0.000567039 0.000232499 0.000001129 12 1 -0.000094266 0.000277861 -0.000001974 13 1 -0.000354182 0.000084559 -0.000000198 14 6 -0.000672911 -0.000069646 0.000007192 15 1 0.000138536 -0.000278738 -0.000041357 16 1 0.000325184 -0.000079237 0.000029057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624182 RMS 0.000517480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001676262 RMS 0.000368947 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.99D-04 DEPred=-4.76D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 7.58D-02 DXNew= 8.4853D-01 2.2749D-01 Trust test= 1.05D+00 RLast= 7.58D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00671 0.01252 0.01253 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04169 Eigenvalues --- 0.04174 0.05507 0.05598 0.08793 0.09241 Eigenvalues --- 0.12779 0.12783 0.14194 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16321 0.20322 0.21966 Eigenvalues --- 0.22002 0.23867 0.28209 0.28556 0.31326 Eigenvalues --- 0.31578 0.31881 0.32449 0.33352 0.37176 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37668 Eigenvalues --- 0.53932 0.58798 RFO step: Lambda=-3.74495620D-05 EMin= 2.36821601D-03 Quartic linear search produced a step of 0.05217. Iteration 1 RMS(Cart)= 0.00390066 RMS(Int)= 0.00000670 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000387 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90844 0.00168 0.00016 0.00577 0.00593 2.91437 R2 2.04947 0.00095 0.00000 0.00288 0.00288 2.05235 R3 2.04947 0.00095 0.00000 0.00288 0.00288 2.05236 R4 2.87378 -0.00003 -0.00080 0.00000 -0.00081 2.87298 R5 2.04950 0.00096 -0.00006 0.00295 0.00289 2.05239 R6 2.04951 0.00097 -0.00005 0.00297 0.00291 2.05243 R7 2.87204 0.00038 -0.00043 0.00140 0.00097 2.87300 R8 2.03462 -0.00019 0.00029 -0.00057 -0.00028 2.03434 R9 2.48716 -0.00013 0.00022 -0.00063 -0.00040 2.48675 R10 2.03462 -0.00021 0.00028 -0.00065 -0.00036 2.03426 R11 2.48694 -0.00001 0.00020 -0.00039 -0.00018 2.48675 R12 2.03206 -0.00014 0.00020 -0.00043 -0.00023 2.03184 R13 2.02760 0.00021 0.00002 0.00060 0.00062 2.02822 R14 2.03203 -0.00011 0.00020 -0.00035 -0.00014 2.03188 R15 2.02759 0.00019 0.00002 0.00056 0.00058 2.02818 A1 1.90427 -0.00016 -0.00029 -0.00164 -0.00194 1.90233 A2 1.90427 -0.00016 -0.00029 -0.00165 -0.00194 1.90234 A3 1.96159 0.00010 -0.00093 0.00119 0.00026 1.96185 A4 1.87397 -0.00001 -0.00001 -0.00099 -0.00101 1.87295 A5 1.90885 0.00012 0.00079 0.00148 0.00227 1.91112 A6 1.90883 0.00012 0.00079 0.00149 0.00227 1.91110 A7 1.90394 -0.00013 -0.00020 -0.00143 -0.00163 1.90231 A8 1.90394 -0.00014 -0.00021 -0.00144 -0.00165 1.90230 A9 1.96223 0.00002 -0.00117 0.00066 -0.00051 1.96173 A10 1.87323 0.00000 0.00038 -0.00050 -0.00013 1.87310 A11 1.90924 0.00012 0.00062 0.00122 0.00184 1.91108 A12 1.90913 0.00013 0.00065 0.00142 0.00206 1.91119 A13 2.02518 0.00001 -0.00080 0.00057 -0.00023 2.02495 A14 2.17215 0.00058 0.00068 0.00286 0.00354 2.17570 A15 2.08585 -0.00059 0.00012 -0.00343 -0.00331 2.08254 A16 2.02486 0.00002 -0.00086 0.00079 -0.00007 2.02480 A17 2.17143 0.00070 0.00059 0.00345 0.00404 2.17547 A18 2.08690 -0.00072 0.00027 -0.00424 -0.00398 2.08292 A19 2.12755 0.00015 0.00088 0.00078 0.00166 2.12921 A20 2.12354 0.00023 0.00038 0.00151 0.00190 2.12543 A21 2.03210 -0.00038 -0.00126 -0.00229 -0.00355 2.02855 A22 2.12723 0.00021 0.00086 0.00119 0.00205 2.12928 A23 2.12378 0.00017 0.00041 0.00114 0.00154 2.12532 A24 2.03218 -0.00038 -0.00127 -0.00233 -0.00359 2.02858 D1 1.09970 0.00018 0.00006 0.00266 0.00271 1.10241 D2 3.14091 0.00002 0.00028 0.00044 0.00072 -3.14156 D3 -1.02136 0.00011 0.00018 0.00167 0.00185 -1.01951 D4 -3.14102 -0.00003 -0.00030 -0.00038 -0.00068 3.14149 D5 -1.09981 -0.00018 -0.00007 -0.00261 -0.00267 -1.10248 D6 1.02111 -0.00010 -0.00017 -0.00138 -0.00154 1.01956 D7 -1.02067 0.00008 -0.00012 0.00114 0.00102 -1.01965 D8 1.02054 -0.00008 0.00011 -0.00108 -0.00098 1.01956 D9 3.14146 0.00001 0.00001 0.00015 0.00016 -3.14157 D10 -0.00034 0.00000 -0.00001 -0.00030 -0.00031 -0.00065 D11 3.14130 0.00000 -0.00001 -0.00037 -0.00038 3.14092 D12 -2.11809 0.00006 0.00042 -0.00004 0.00040 -2.11769 D13 1.02355 0.00006 0.00043 -0.00011 0.00032 1.02388 D14 2.11741 -0.00006 -0.00044 -0.00056 -0.00101 2.11640 D15 -1.02414 -0.00006 -0.00044 -0.00064 -0.00108 -1.02522 D16 -0.00112 0.00000 -0.00006 -0.00024 -0.00031 -0.00142 D17 3.14086 -0.00001 -0.00002 -0.00103 -0.00105 3.13981 D18 -2.11915 0.00008 0.00053 0.00027 0.00081 -2.11834 D19 1.02283 0.00007 0.00057 -0.00051 0.00007 1.02290 D20 2.11684 -0.00007 -0.00064 -0.00065 -0.00129 2.11555 D21 -1.02436 -0.00008 -0.00060 -0.00143 -0.00204 -1.02640 D22 0.00064 -0.00003 0.00010 -0.00101 -0.00091 -0.00028 D23 -3.14112 -0.00002 0.00009 -0.00058 -0.00049 3.14157 D24 -3.14055 -0.00004 0.00014 -0.00182 -0.00168 3.14095 D25 0.00087 -0.00003 0.00013 -0.00139 -0.00126 -0.00039 D26 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D27 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D28 -3.14155 0.00000 0.00001 -0.00010 -0.00010 3.14154 D29 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00002 Item Value Threshold Converged? Maximum Force 0.001676 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.011617 0.001800 NO RMS Displacement 0.003899 0.001200 NO Predicted change in Energy=-2.002350D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390842 0.397360 1.160458 2 6 0 1.932260 0.446930 1.162999 3 1 0 0.056237 -0.151336 0.284962 4 1 0 0.053365 -0.151827 2.034548 5 1 0 2.269721 0.996038 0.288833 6 1 0 2.266839 0.995623 2.038557 7 6 0 2.556459 -0.939349 1.163597 8 1 0 1.868255 -1.767170 1.163593 9 6 0 -0.233521 1.783551 1.159831 10 1 0 0.454680 2.611315 1.161821 11 6 0 -1.527842 2.021049 1.157052 12 1 0 -2.252741 1.226962 1.154946 13 1 0 -1.919122 3.020473 1.156732 14 6 0 3.850699 -1.177299 1.163717 15 1 0 4.575955 -0.383500 1.163139 16 1 0 4.241513 -2.176879 1.164167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542217 0.000000 3 H 1.086058 2.156000 0.000000 4 H 1.086061 2.156004 1.749589 0.000000 5 H 2.155999 1.086078 2.493189 3.045873 0.000000 6 H 2.156002 1.086098 3.045878 2.493216 1.749726 7 C 2.544937 1.520327 2.764792 2.764819 2.143165 8 H 2.620678 2.215025 2.581922 2.581031 2.926038 9 C 1.520313 2.545029 2.143162 2.143156 2.764965 10 H 2.214876 2.620650 2.925728 2.925348 2.581782 11 C 2.513508 3.801341 2.826501 2.826943 4.028142 12 H 2.770704 4.257082 2.826298 2.827169 4.610438 13 H 3.495234 4.632095 3.836978 3.837284 4.732651 14 C 3.801339 2.513668 4.027748 4.028608 2.826359 15 H 4.257337 2.771053 4.610091 4.611598 2.825995 16 H 4.631889 3.495286 4.732056 4.732756 3.836871 6 7 8 9 10 6 H 0.000000 7 C 2.143258 0.000000 8 H 2.925313 1.076528 0.000000 9 C 2.764922 3.898486 4.126148 0.000000 10 H 2.581288 4.126100 4.601014 1.076485 0.000000 11 C 4.028418 5.044355 5.087644 1.315933 2.068533 12 H 4.610954 5.274598 5.093870 2.094532 3.040824 13 H 4.732853 5.975873 6.104571 2.090750 2.408811 14 C 2.827639 1.315932 2.068341 5.044551 5.087882 15 H 2.828489 2.094595 3.040754 5.275147 5.094489 16 H 3.837794 2.090666 2.408364 5.975864 6.104663 11 12 13 14 15 11 C 0.000000 12 H 1.075201 0.000000 13 H 1.073288 1.824276 0.000000 14 C 6.257649 6.559918 7.135276 0.000000 15 H 6.560352 7.016034 7.333013 1.075227 0.000000 16 H 7.134992 7.332227 8.060145 1.073264 1.824297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633947 0.438866 0.000248 2 6 0 -0.633937 -0.439145 0.000721 3 1 0 0.618221 1.082039 -0.874740 4 1 0 0.618506 1.082578 0.874849 5 1 0 -0.618525 -1.082782 -0.873956 6 1 0 -0.618192 -1.082302 0.875770 7 6 0 -1.910453 0.386628 0.000637 8 1 0 -1.781542 1.455409 0.001645 9 6 0 1.910553 -0.386744 0.000303 10 1 0 1.781612 -1.455478 0.001281 11 6 0 3.126640 0.116058 -0.000771 12 1 0 3.304680 1.176415 -0.001819 13 1 0 3.997598 -0.511141 -0.000678 14 6 0 -3.126714 -0.115749 -0.000948 15 1 0 -3.305207 -1.176056 -0.002584 16 1 0 -3.997366 0.511835 -0.000911 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1215422 1.2725894 1.2181239 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0612463175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685395392 A.U. after 9 cycles Convg = 0.5327D-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 -0.000466872 0.000048063 -0.000004320 2 6 0.000462882 -0.000060086 -0.000003923 3 1 0.000038729 0.000057578 0.000101681 4 1 0.000042220 0.000058724 -0.000098346 5 1 -0.000034551 -0.000054799 0.000125322 6 1 -0.000038208 -0.000073497 -0.000125275 7 6 -0.000304305 0.000131845 -0.000027800 8 1 0.000029249 0.000001221 0.000033507 9 6 0.000299051 -0.000185735 -0.000003432 10 1 -0.000043492 0.000045804 0.000004382 11 6 -0.000133671 -0.000085491 -0.000003671 12 1 0.000013439 -0.000022344 0.000000763 13 1 0.000109754 0.000004140 0.000001407 14 6 0.000148180 0.000143247 -0.000017780 15 1 -0.000026810 0.000008745 0.000020283 16 1 -0.000095595 -0.000017415 -0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466872 RMS 0.000132506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000346390 RMS 0.000080613 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.85D-05 DEPred=-2.00D-05 R= 9.26D-01 SS= 1.41D+00 RLast= 1.54D-02 DXNew= 8.4853D-01 4.6192D-02 Trust test= 9.26D-01 RLast= 1.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00671 0.01251 0.01251 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.04171 Eigenvalues --- 0.04172 0.05516 0.05603 0.08634 0.09236 Eigenvalues --- 0.12781 0.12781 0.14347 0.15999 0.16000 Eigenvalues --- 0.16000 0.16035 0.16255 0.20157 0.21965 Eigenvalues --- 0.22002 0.24088 0.27370 0.28626 0.31326 Eigenvalues --- 0.31588 0.31881 0.32482 0.36050 0.37203 Eigenvalues --- 0.37230 0.37230 0.37230 0.37248 0.37940 Eigenvalues --- 0.53934 0.59024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.20257662D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93402 0.06598 Iteration 1 RMS(Cart)= 0.00095109 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91437 0.00014 -0.00039 0.00103 0.00064 2.91501 R2 2.05235 -0.00012 -0.00019 -0.00007 -0.00026 2.05209 R3 2.05236 -0.00012 -0.00019 -0.00007 -0.00026 2.05210 R4 2.87298 -0.00032 0.00005 -0.00113 -0.00108 2.87190 R5 2.05239 -0.00014 -0.00019 -0.00012 -0.00032 2.05208 R6 2.05243 -0.00015 -0.00019 -0.00015 -0.00035 2.05208 R7 2.87300 -0.00035 -0.00006 -0.00104 -0.00110 2.87190 R8 2.03434 -0.00002 0.00002 -0.00008 -0.00006 2.03428 R9 2.48675 0.00000 0.00003 -0.00005 -0.00002 2.48673 R10 2.03426 0.00001 0.00002 -0.00002 0.00000 2.03426 R11 2.48675 -0.00001 0.00001 -0.00004 -0.00003 2.48672 R12 2.03184 0.00001 0.00002 -0.00001 0.00001 2.03184 R13 2.02822 -0.00004 -0.00004 -0.00003 -0.00007 2.02815 R14 2.03188 -0.00001 0.00001 -0.00005 -0.00004 2.03185 R15 2.02818 -0.00002 -0.00004 0.00001 -0.00003 2.02815 A1 1.90233 0.00002 0.00013 -0.00013 0.00000 1.90234 A2 1.90234 0.00002 0.00013 -0.00014 -0.00001 1.90232 A3 1.96185 -0.00009 -0.00002 -0.00036 -0.00037 1.96148 A4 1.87295 -0.00001 0.00007 -0.00005 0.00002 1.87297 A5 1.91112 0.00003 -0.00015 0.00034 0.00020 1.91131 A6 1.91110 0.00003 -0.00015 0.00034 0.00019 1.91129 A7 1.90231 0.00002 0.00011 -0.00004 0.00007 1.90238 A8 1.90230 0.00003 0.00011 -0.00006 0.00005 1.90235 A9 1.96173 -0.00007 0.00003 -0.00033 -0.00030 1.96143 A10 1.87310 -0.00002 0.00001 -0.00010 -0.00010 1.87300 A11 1.91108 0.00003 -0.00012 0.00034 0.00022 1.91130 A12 1.91119 0.00002 -0.00014 0.00021 0.00007 1.91126 A13 2.02495 0.00010 0.00002 0.00043 0.00045 2.02540 A14 2.17570 -0.00015 -0.00023 -0.00028 -0.00051 2.17519 A15 2.08254 0.00005 0.00022 -0.00016 0.00006 2.08260 A16 2.02480 0.00012 0.00000 0.00061 0.00062 2.02541 A17 2.17547 -0.00011 -0.00027 -0.00006 -0.00032 2.17515 A18 2.08292 -0.00001 0.00026 -0.00056 -0.00029 2.08263 A19 2.12921 0.00004 -0.00011 0.00037 0.00026 2.12947 A20 2.12543 -0.00012 -0.00013 -0.00054 -0.00066 2.12477 A21 2.02855 0.00009 0.00023 0.00017 0.00040 2.02895 A22 2.12928 0.00003 -0.00014 0.00037 0.00024 2.12952 A23 2.12532 -0.00011 -0.00010 -0.00050 -0.00060 2.12472 A24 2.02858 0.00008 0.00024 0.00013 0.00037 2.02895 D1 1.10241 -0.00001 -0.00018 0.00024 0.00006 1.10247 D2 -3.14156 0.00000 -0.00005 0.00006 0.00001 -3.14155 D3 -1.01951 -0.00001 -0.00012 0.00006 -0.00006 -1.01957 D4 3.14149 0.00000 0.00004 0.00003 0.00007 3.14156 D5 -1.10248 0.00001 0.00018 -0.00015 0.00002 -1.10246 D6 1.01956 0.00000 0.00010 -0.00015 -0.00005 1.01952 D7 -1.01965 0.00000 -0.00007 0.00012 0.00006 -1.01959 D8 1.01956 0.00000 0.00006 -0.00006 0.00001 1.01957 D9 -3.14157 0.00000 -0.00001 -0.00006 -0.00007 3.14155 D10 -0.00065 0.00000 0.00002 -0.00072 -0.00070 -0.00135 D11 3.14092 0.00000 0.00003 -0.00062 -0.00060 3.14032 D12 -2.11769 0.00001 -0.00003 -0.00057 -0.00059 -2.11828 D13 1.02388 0.00001 -0.00002 -0.00047 -0.00049 1.02339 D14 2.11640 -0.00001 0.00007 -0.00090 -0.00084 2.11556 D15 -1.02522 -0.00001 0.00007 -0.00081 -0.00073 -1.02595 D16 -0.00142 -0.00001 0.00002 -0.00197 -0.00195 -0.00338 D17 3.13981 0.00000 0.00007 -0.00120 -0.00113 3.13868 D18 -2.11834 -0.00001 -0.00005 -0.00193 -0.00199 -2.12033 D19 1.02290 0.00000 0.00000 -0.00116 -0.00117 1.02173 D20 2.11555 -0.00001 0.00009 -0.00212 -0.00204 2.11351 D21 -1.02640 0.00000 0.00013 -0.00135 -0.00122 -1.02762 D22 -0.00028 0.00001 0.00006 0.00008 0.00014 -0.00014 D23 3.14157 0.00000 0.00003 -0.00041 -0.00037 3.14120 D24 3.14095 0.00002 0.00011 0.00087 0.00098 -3.14125 D25 -0.00039 0.00001 0.00008 0.00039 0.00047 0.00008 D26 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 D27 -3.14159 0.00000 0.00000 -0.00009 -0.00009 3.14150 D28 3.14154 0.00000 0.00001 0.00007 0.00007 -3.14158 D29 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.003823 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-8.085605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390620 0.397213 1.160582 2 6 0 1.932375 0.446863 1.163315 3 1 0 0.056186 -0.151304 0.285079 4 1 0 0.053119 -0.152033 2.034456 5 1 0 2.269929 0.996069 0.289453 6 1 0 2.266818 0.995341 2.038834 7 6 0 2.555987 -0.939041 1.163880 8 1 0 1.867968 -1.766970 1.165617 9 6 0 -0.233053 1.783088 1.160081 10 1 0 0.454909 2.611049 1.162952 11 6 0 -1.527354 2.020592 1.156532 12 1 0 -2.252465 1.226696 1.153603 13 1 0 -1.917955 3.020243 1.156424 14 6 0 3.850277 -1.176654 1.162914 15 1 0 4.575500 -0.382853 1.161495 16 1 0 4.240741 -2.176356 1.163735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542557 0.000000 3 H 1.085921 2.156198 0.000000 4 H 1.085925 2.156193 1.749380 0.000000 5 H 2.156223 1.085912 2.493420 3.045886 0.000000 6 H 2.156201 1.085915 3.045874 2.493381 1.749383 7 C 2.544485 1.519745 2.764386 2.764351 2.142686 8 H 2.620358 2.214772 2.582301 2.580035 2.926366 9 C 1.519742 2.544520 2.142699 2.142689 2.764473 10 H 2.214770 2.620421 2.925789 2.924992 2.581755 11 C 2.512767 3.800841 2.825626 2.826473 4.027510 12 H 2.770196 4.256891 2.825436 2.827104 4.609989 13 H 3.494255 4.631130 3.836038 3.836588 4.731521 14 C 3.800828 2.512798 4.027042 4.028379 2.825094 15 H 4.256962 2.770296 4.609330 4.611645 2.824454 16 H 4.631059 3.494257 4.731107 4.732041 3.835720 6 7 8 9 10 6 H 0.000000 7 C 2.142661 0.000000 8 H 2.924372 1.076494 0.000000 9 C 2.764436 3.897274 4.125195 0.000000 10 H 2.580832 4.125248 4.600413 1.076486 0.000000 11 C 4.028069 5.043130 5.086642 1.315917 2.068345 12 H 4.610974 5.273684 5.093148 2.094669 3.040789 13 H 4.731934 5.974290 6.103336 2.090325 2.407897 14 C 2.827037 1.315920 2.068340 5.043180 5.086769 15 H 2.828278 2.094703 3.040810 5.273849 5.093400 16 H 3.836904 2.090297 2.407831 5.974281 6.103423 11 12 13 14 15 11 C 0.000000 12 H 1.075205 0.000000 13 H 1.073252 1.824476 0.000000 14 C 6.256304 6.558936 7.133476 0.000000 15 H 6.559070 7.015114 7.331169 1.075207 0.000000 16 H 7.133397 7.330934 8.058177 1.073251 1.824478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634090 0.439048 0.000366 2 6 0 -0.634093 -0.439129 0.001119 3 1 0 0.618347 1.081912 -0.874677 4 1 0 0.618694 1.082891 0.874702 5 1 0 -0.618765 -1.082966 -0.873205 6 1 0 -0.618380 -1.081964 0.876178 7 6 0 -1.909857 0.386734 0.000960 8 1 0 -1.781091 1.455496 0.003624 9 6 0 1.909888 -0.386757 0.000590 10 1 0 1.781182 -1.455519 0.002533 11 6 0 3.125997 0.115948 -0.001312 12 1 0 3.304392 1.176249 -0.003267 13 1 0 3.996466 -0.511869 -0.000973 14 6 0 -3.126010 -0.115870 -0.001654 15 1 0 -3.304546 -1.176148 -0.004047 16 1 0 -3.996393 0.512065 -0.001280 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1186589 1.2731687 1.2186399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0914678093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685396252 A.U. after 8 cycles Convg = 0.4667D-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 -0.000069990 0.000042854 -0.000012775 2 6 0.000071899 -0.000055044 -0.000022857 3 1 0.000027366 0.000007641 0.000022346 4 1 0.000030986 0.000010653 -0.000014852 5 1 -0.000025189 -0.000000812 0.000023144 6 1 -0.000034096 -0.000004217 -0.000006514 7 6 -0.000079226 0.000024525 0.000029319 8 1 0.000017111 -0.000006531 -0.000005847 9 6 0.000080064 -0.000028843 0.000003933 10 1 -0.000013425 0.000011249 0.000003140 11 6 -0.000117868 0.000019669 -0.000002578 12 1 0.000021260 -0.000007640 -0.000002398 13 1 0.000021268 0.000007834 0.000000132 14 6 0.000112560 -0.000021554 0.000005083 15 1 -0.000025583 0.000008260 -0.000015029 16 1 -0.000017137 -0.000008046 -0.000004245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117868 RMS 0.000037108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077700 RMS 0.000020689 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.61D-07 DEPred=-8.09D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.09D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00671 0.01250 0.01283 Eigenvalues --- 0.02681 0.02681 0.02682 0.02735 0.04170 Eigenvalues --- 0.04173 0.05514 0.05594 0.08229 0.09233 Eigenvalues --- 0.12776 0.12779 0.14092 0.15451 0.16000 Eigenvalues --- 0.16002 0.16017 0.16290 0.20369 0.21955 Eigenvalues --- 0.21984 0.24395 0.28193 0.29125 0.31335 Eigenvalues --- 0.31569 0.31882 0.33017 0.35385 0.37139 Eigenvalues --- 0.37224 0.37230 0.37230 0.37249 0.38548 Eigenvalues --- 0.53944 0.60048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.85363925D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06359 -0.06637 0.00277 Iteration 1 RMS(Cart)= 0.00238004 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91501 0.00002 0.00002 0.00023 0.00025 2.91526 R2 2.05209 -0.00003 -0.00002 -0.00011 -0.00013 2.05196 R3 2.05210 -0.00003 -0.00002 -0.00010 -0.00012 2.05198 R4 2.87190 0.00001 -0.00007 -0.00018 -0.00024 2.87165 R5 2.05208 -0.00003 -0.00003 -0.00011 -0.00013 2.05194 R6 2.05208 -0.00002 -0.00003 -0.00008 -0.00011 2.05197 R7 2.87190 0.00001 -0.00007 -0.00016 -0.00023 2.87167 R8 2.03428 -0.00001 0.00000 -0.00003 -0.00003 2.03425 R9 2.48673 0.00007 0.00000 0.00015 0.00015 2.48688 R10 2.03426 0.00000 0.00000 0.00000 0.00000 2.03426 R11 2.48672 0.00008 0.00000 0.00016 0.00016 2.48688 R12 2.03184 -0.00001 0.00000 -0.00003 -0.00002 2.03182 R13 2.02815 0.00000 -0.00001 -0.00001 -0.00001 2.02814 R14 2.03185 -0.00001 0.00000 -0.00004 -0.00004 2.03181 R15 2.02815 0.00000 0.00000 0.00000 0.00000 2.02815 A1 1.90234 -0.00003 0.00001 -0.00023 -0.00023 1.90211 A2 1.90232 -0.00003 0.00000 -0.00025 -0.00024 1.90208 A3 1.96148 0.00004 -0.00002 0.00014 0.00011 1.96159 A4 1.87297 0.00001 0.00000 0.00004 0.00005 1.87302 A5 1.91131 0.00000 0.00001 0.00017 0.00017 1.91148 A6 1.91129 0.00000 0.00001 0.00013 0.00013 1.91143 A7 1.90238 -0.00003 0.00001 -0.00025 -0.00024 1.90213 A8 1.90235 -0.00003 0.00001 -0.00027 -0.00026 1.90208 A9 1.96143 0.00005 -0.00002 0.00018 0.00016 1.96159 A10 1.87300 0.00001 -0.00001 0.00001 0.00000 1.87300 A11 1.91130 0.00000 0.00001 0.00019 0.00020 1.91150 A12 1.91126 0.00000 0.00000 0.00013 0.00013 1.91139 A13 2.02540 0.00002 0.00003 0.00021 0.00024 2.02564 A14 2.17519 -0.00001 -0.00004 -0.00008 -0.00013 2.17506 A15 2.08260 -0.00001 0.00001 -0.00012 -0.00011 2.08249 A16 2.02541 0.00002 0.00004 0.00022 0.00026 2.02568 A17 2.17515 0.00000 -0.00003 -0.00002 -0.00005 2.17510 A18 2.08263 -0.00002 -0.00001 -0.00021 -0.00021 2.08241 A19 2.12947 -0.00001 0.00001 -0.00002 -0.00001 2.12946 A20 2.12477 -0.00002 -0.00005 -0.00021 -0.00025 2.12452 A21 2.02895 0.00003 0.00004 0.00022 0.00026 2.02921 A22 2.12952 -0.00002 0.00001 -0.00007 -0.00006 2.12946 A23 2.12472 -0.00001 -0.00004 -0.00015 -0.00019 2.12453 A24 2.02895 0.00003 0.00003 0.00022 0.00025 2.02920 D1 1.10247 0.00002 0.00000 0.00028 0.00028 1.10275 D2 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D3 -1.01957 0.00001 -0.00001 0.00009 0.00009 -1.01949 D4 3.14156 0.00000 0.00001 0.00006 0.00007 -3.14155 D5 -1.10246 -0.00002 0.00001 -0.00022 -0.00021 -1.10267 D6 1.01952 -0.00001 0.00000 -0.00012 -0.00012 1.01939 D7 -1.01959 0.00001 0.00000 0.00014 0.00015 -1.01945 D8 1.01957 -0.00001 0.00000 -0.00014 -0.00014 1.01943 D9 3.14155 0.00000 0.00000 -0.00004 -0.00005 3.14150 D10 -0.00135 0.00000 -0.00004 -0.00157 -0.00162 -0.00297 D11 3.14032 0.00000 -0.00004 -0.00162 -0.00166 3.13867 D12 -2.11828 0.00000 -0.00004 -0.00148 -0.00152 -2.11981 D13 1.02339 0.00000 -0.00003 -0.00153 -0.00156 1.02183 D14 2.11556 -0.00001 -0.00005 -0.00171 -0.00176 2.11380 D15 -1.02595 -0.00001 -0.00004 -0.00175 -0.00180 -1.02775 D16 -0.00338 0.00000 -0.00012 -0.00338 -0.00350 -0.00688 D17 3.13868 -0.00001 -0.00007 -0.00404 -0.00411 3.13457 D18 -2.12033 0.00000 -0.00013 -0.00331 -0.00344 -2.12377 D19 1.02173 -0.00001 -0.00007 -0.00398 -0.00405 1.01768 D20 2.11351 -0.00001 -0.00013 -0.00351 -0.00363 2.10987 D21 -1.02762 -0.00002 -0.00007 -0.00417 -0.00425 -1.03187 D22 -0.00014 -0.00001 0.00001 -0.00009 -0.00008 -0.00021 D23 3.14120 0.00001 -0.00002 0.00049 0.00047 -3.14152 D24 -3.14125 -0.00002 0.00007 -0.00077 -0.00071 3.14123 D25 0.00008 0.00000 0.00003 -0.00020 -0.00016 -0.00008 D26 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00012 D27 3.14150 0.00000 -0.00001 0.00002 0.00001 3.14151 D28 -3.14158 0.00000 0.00000 -0.00011 -0.00010 3.14151 D29 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010674 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-1.869866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390520 0.397288 1.161363 2 6 0 1.932415 0.446681 1.164939 3 1 0 0.056729 -0.151116 0.285630 4 1 0 0.052728 -0.152145 2.034928 5 1 0 2.270255 0.996131 0.291430 6 1 0 2.266184 0.995058 2.040705 7 6 0 2.555970 -0.939116 1.165634 8 1 0 1.868161 -1.767186 1.170258 9 6 0 -0.233021 1.783078 1.160800 10 1 0 0.454760 2.611180 1.165770 11 6 0 -1.527395 2.020610 1.154805 12 1 0 -2.252488 1.226726 1.149638 13 1 0 -1.917733 3.020355 1.154766 14 6 0 3.850356 -1.176594 1.160881 15 1 0 4.575413 -0.382685 1.155847 16 1 0 4.240748 -2.176325 1.161559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542690 0.000000 3 H 1.085851 2.156095 0.000000 4 H 1.085862 2.156083 1.749303 0.000000 5 H 2.156108 1.085840 2.493172 3.045611 0.000000 6 H 2.156081 1.085856 3.045602 2.493090 1.749279 7 C 2.544634 1.519623 2.764336 2.764275 2.142673 8 H 2.620772 2.214806 2.583705 2.579110 2.927446 9 C 1.519612 2.544619 2.142659 2.142625 2.764323 10 H 2.214829 2.620786 2.926321 2.924557 2.582417 11 C 2.512691 3.801004 2.825120 2.827060 4.027048 12 H 2.770126 4.257007 2.824436 2.828258 4.609219 13 H 3.494075 4.631149 3.835639 3.836947 4.730970 14 C 3.800996 2.512675 4.026075 4.029322 2.823720 15 H 4.256961 2.770085 4.607538 4.613091 2.821720 16 H 4.631170 3.494077 4.730194 4.732821 3.834637 6 7 8 9 10 6 H 0.000000 7 C 2.142605 0.000000 8 H 2.923370 1.076477 0.000000 9 C 2.764278 3.897286 4.125462 0.000000 10 H 2.580430 4.125492 4.600849 1.076485 0.000000 11 C 4.028376 5.043209 5.086987 1.316001 2.068291 12 H 4.611514 5.273746 5.093494 2.094731 3.040750 13 H 4.732006 5.974240 6.103588 2.090250 2.407544 14 C 2.828385 1.316000 2.068329 5.043177 5.086977 15 H 2.830846 2.094722 3.040767 5.273670 5.093438 16 H 3.837899 2.090259 2.407622 5.974235 6.103600 11 12 13 14 15 11 C 0.000000 12 H 1.075192 0.000000 13 H 1.073245 1.824607 0.000000 14 C 6.256385 6.559023 7.133391 0.000000 15 H 6.558970 7.015017 7.330868 1.075185 0.000000 16 H 7.133427 7.330963 8.058066 1.073251 1.824603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634217 0.439031 0.000941 2 6 0 -0.634219 -0.439011 0.002706 3 1 0 0.618016 1.081250 -0.874481 4 1 0 0.618942 1.083389 0.874820 5 1 0 -0.618974 -1.083409 -0.871117 6 1 0 -0.618014 -1.081196 0.878161 7 6 0 -1.909880 0.386788 0.002455 8 1 0 -1.781374 1.455554 0.007764 9 6 0 1.909864 -0.386770 0.001324 10 1 0 1.781388 -1.455552 0.005608 11 6 0 3.126049 0.115957 -0.003109 12 1 0 3.304433 1.176239 -0.007541 13 1 0 3.996351 -0.512078 -0.002536 14 6 0 -3.126035 -0.115986 -0.003860 15 1 0 -3.304364 -1.176263 -0.009629 16 1 0 -3.996375 0.512009 -0.003795 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1191160 1.2731390 1.2186160 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0912497719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685396622 A.U. after 9 cycles Convg = 0.1986D-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 0.000072122 -0.000018548 -0.000017940 2 6 -0.000068517 0.000011805 -0.000011306 3 1 -0.000015177 -0.000008494 -0.000008740 4 1 -0.000005887 -0.000004077 0.000023987 5 1 0.000023905 0.000009250 -0.000005549 6 1 -0.000004303 0.000008206 0.000038365 7 6 0.000057878 -0.000012295 -0.000037964 8 1 -0.000005213 -0.000002623 0.000035981 9 6 -0.000062109 0.000030557 -0.000005676 10 1 0.000008595 -0.000006565 0.000012612 11 6 0.000018312 0.000012870 -0.000010020 12 1 0.000008762 -0.000000732 -0.000002011 13 1 -0.000009252 0.000000441 0.000003706 14 6 -0.000020185 -0.000028338 -0.000032519 15 1 -0.000005929 0.000004861 0.000000151 16 1 0.000006997 0.000003680 0.000016923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072122 RMS 0.000024541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047997 RMS 0.000013630 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.69D-07 DEPred=-1.87D-07 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.03D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00000 0.00237 0.00671 0.01250 0.01603 Eigenvalues --- 0.02671 0.02681 0.02684 0.03172 0.04170 Eigenvalues --- 0.04173 0.05519 0.05672 0.09175 0.10250 Eigenvalues --- 0.12778 0.12791 0.15053 0.16000 0.16002 Eigenvalues --- 0.16016 0.16265 0.18579 0.21019 0.21969 Eigenvalues --- 0.22093 0.27142 0.28533 0.30055 0.31330 Eigenvalues --- 0.31626 0.31879 0.34230 0.37122 0.37214 Eigenvalues --- 0.37230 0.37230 0.37240 0.38179 0.52003 Eigenvalues --- 0.53963 6.68166 Eigenvalue 1 is 1.04D-06 Eigenvector: D21 D17 D19 D20 D16 1 -0.40851 -0.39574 -0.39012 -0.35298 -0.34022 D18 D15 D14 D11 D10 1 -0.33460 -0.17348 -0.17008 -0.16015 -0.15675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.41119059D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63099 0.70830 -1.38863 0.04934 Iteration 1 RMS(Cart)= 0.04911354 RMS(Int)= 0.00108676 Iteration 2 RMS(Cart)= 0.00158811 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000974 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91526 -0.00002 0.00073 0.00453 0.00526 2.92052 R2 2.05196 0.00002 -0.00057 -0.00216 -0.00273 2.04923 R3 2.05198 0.00002 -0.00056 -0.00192 -0.00248 2.04950 R4 2.87165 0.00005 -0.00156 -0.00355 -0.00511 2.86654 R5 2.05194 0.00002 -0.00065 -0.00213 -0.00278 2.04916 R6 2.05197 0.00003 -0.00068 -0.00160 -0.00227 2.04970 R7 2.87167 0.00005 -0.00167 -0.00313 -0.00480 2.86687 R8 2.03425 0.00001 -0.00009 -0.00060 -0.00069 2.03356 R9 2.48688 -0.00002 0.00008 0.00303 0.00311 2.48999 R10 2.03426 0.00000 0.00002 -0.00004 -0.00002 2.03424 R11 2.48688 -0.00002 0.00007 0.00325 0.00332 2.49020 R12 2.03182 -0.00001 0.00001 -0.00052 -0.00051 2.03131 R13 2.02814 0.00000 -0.00013 -0.00015 -0.00028 2.02786 R14 2.03181 0.00000 -0.00007 -0.00079 -0.00086 2.03094 R15 2.02815 0.00000 -0.00006 0.00009 0.00002 2.02817 A1 1.90211 0.00000 -0.00005 -0.00471 -0.00477 1.89734 A2 1.90208 0.00000 -0.00008 -0.00498 -0.00506 1.89702 A3 1.96159 0.00001 -0.00044 0.00278 0.00234 1.96393 A4 1.87302 0.00000 0.00010 0.00088 0.00096 1.87398 A5 1.91148 -0.00001 0.00026 0.00334 0.00360 1.91508 A6 1.91143 -0.00001 0.00022 0.00255 0.00278 1.91420 A7 1.90213 0.00000 0.00001 -0.00508 -0.00507 1.89706 A8 1.90208 0.00000 -0.00002 -0.00545 -0.00548 1.89660 A9 1.96159 0.00001 -0.00027 0.00367 0.00340 1.96500 A10 1.87300 0.00000 -0.00012 0.00014 -0.00001 1.87299 A11 1.91150 -0.00001 0.00033 0.00387 0.00420 1.91570 A12 1.91139 0.00000 0.00007 0.00262 0.00270 1.91409 A13 2.02564 -0.00001 0.00076 0.00419 0.00493 2.03056 A14 2.17506 0.00002 -0.00094 -0.00168 -0.00264 2.17242 A15 2.08249 -0.00001 0.00018 -0.00251 -0.00236 2.08013 A16 2.02568 -0.00002 0.00099 0.00453 0.00552 2.03120 A17 2.17510 0.00001 -0.00066 -0.00037 -0.00103 2.17407 A18 2.08241 0.00000 -0.00033 -0.00416 -0.00449 2.07792 A19 2.12946 -0.00002 0.00026 -0.00042 -0.00016 2.12930 A20 2.12452 0.00002 -0.00114 -0.00415 -0.00528 2.11923 A21 2.02921 0.00000 0.00088 0.00456 0.00544 2.03465 A22 2.12946 -0.00002 0.00018 -0.00143 -0.00127 2.12819 A23 2.12453 0.00002 -0.00101 -0.00300 -0.00403 2.12050 A24 2.02920 0.00000 0.00083 0.00443 0.00524 2.03444 D1 1.10275 0.00000 0.00012 0.00568 0.00578 1.10853 D2 -3.14155 0.00000 -0.00003 -0.00004 -0.00007 3.14156 D3 -1.01949 0.00000 -0.00012 0.00189 0.00176 -1.01773 D4 -3.14155 0.00000 0.00018 0.00131 0.00149 -3.14007 D5 -1.10267 0.00000 0.00003 -0.00441 -0.00436 -1.10703 D6 1.01939 0.00000 -0.00007 -0.00247 -0.00253 1.01686 D7 -1.01945 0.00000 0.00012 0.00290 0.00301 -1.01643 D8 1.01943 0.00000 -0.00003 -0.00282 -0.00284 1.01660 D9 3.14150 0.00000 -0.00013 -0.00088 -0.00101 3.14049 D10 -0.00297 -0.00001 -0.00195 -0.03152 -0.03347 -0.03643 D11 3.13867 -0.00001 -0.00183 -0.03239 -0.03422 3.10445 D12 -2.11981 -0.00001 -0.00177 -0.02971 -0.03148 -2.15129 D13 1.02183 -0.00001 -0.00166 -0.03058 -0.03223 0.98959 D14 2.11380 -0.00001 -0.00218 -0.03422 -0.03640 2.07740 D15 -1.02775 0.00000 -0.00206 -0.03508 -0.03715 -1.06490 D16 -0.00688 -0.00002 -0.00481 -0.06765 -0.07244 -0.07932 D17 3.13457 -0.00001 -0.00406 -0.08065 -0.08471 3.04986 D18 -2.12377 -0.00003 -0.00487 -0.06635 -0.07121 -2.19498 D19 1.01768 -0.00001 -0.00412 -0.07935 -0.08348 0.93420 D20 2.10987 -0.00002 -0.00496 -0.07030 -0.07525 2.03462 D21 -1.03187 -0.00001 -0.00421 -0.08330 -0.08752 -1.11939 D22 -0.00021 -0.00001 0.00018 -0.00195 -0.00178 -0.00199 D23 -3.14152 -0.00002 -0.00018 0.00947 0.00927 -3.13225 D24 3.14123 0.00001 0.00095 -0.01534 -0.01437 3.12686 D25 -0.00008 -0.00001 0.00059 -0.00393 -0.00332 -0.00340 D26 -0.00012 0.00000 -0.00008 -0.00121 -0.00129 -0.00142 D27 3.14151 0.00000 -0.00011 0.00023 0.00012 -3.14155 D28 3.14151 0.00000 0.00004 -0.00210 -0.00206 3.13945 D29 -0.00004 0.00000 0.00001 -0.00066 -0.00065 -0.00069 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.220083 0.001800 NO RMS Displacement 0.049117 0.001200 NO Predicted change in Energy=-5.903092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388895 0.398744 1.177426 2 6 0 1.933578 0.443383 1.198426 3 1 0 0.068624 -0.147400 0.297037 4 1 0 0.045358 -0.154702 2.044564 5 1 0 2.277048 0.998059 0.332275 6 1 0 2.253158 0.989790 2.079211 7 6 0 2.556474 -0.939924 1.201746 8 1 0 1.875039 -1.770311 1.265923 9 6 0 -0.232465 1.782548 1.175672 10 1 0 0.450229 2.613446 1.223957 11 6 0 -1.527307 2.020584 1.119085 12 1 0 -2.250632 1.227102 1.067647 13 1 0 -1.912632 3.022111 1.120829 14 6 0 3.850248 -1.175433 1.118810 15 1 0 4.568897 -0.380276 1.039384 16 1 0 4.239090 -2.175780 1.116963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545471 0.000000 3 H 1.084403 2.153968 0.000000 4 H 1.084550 2.153840 1.747697 0.000000 5 H 2.153737 1.084369 2.488063 3.039940 0.000000 6 H 2.153608 1.084653 3.039988 2.487054 1.747118 7 C 2.547748 1.517085 2.763329 2.762719 2.142390 8 H 2.630828 2.215496 2.614520 2.562070 2.949099 9 C 1.516907 2.546689 2.141811 2.141284 2.761232 10 H 2.216040 2.628717 2.937188 2.915469 2.596506 11 C 2.511096 3.804154 2.814768 2.839306 4.017182 12 H 2.768633 4.258982 2.803934 2.852248 4.592724 13 H 3.490313 4.631327 3.827507 3.844366 4.719325 14 C 3.802950 2.510085 4.004103 4.046739 2.796008 15 H 4.254214 2.765612 4.567030 4.639361 2.766293 16 H 4.632043 3.490277 4.709499 4.746850 3.812951 6 7 8 9 10 6 H 0.000000 7 C 2.141434 0.000000 8 H 2.902166 1.076112 0.000000 9 C 2.761008 3.897527 4.131891 0.000000 10 H 2.572600 4.130763 4.609683 1.076473 0.000000 11 C 4.034389 5.044672 5.095921 1.317756 2.067156 12 H 4.622088 5.274680 5.103426 2.095993 3.039906 13 H 4.733141 5.973037 6.110222 2.088656 2.400157 14 C 2.856791 1.317647 2.068084 5.041967 5.091836 15 H 2.884609 2.095092 3.039801 5.267775 5.095082 16 H 3.858844 2.089432 2.403192 5.972153 6.107668 11 12 13 14 15 11 C 0.000000 12 H 1.074922 0.000000 13 H 1.073095 1.827328 0.000000 14 C 6.255608 6.557097 7.129527 0.000000 15 H 6.552418 7.006456 7.320729 1.074728 0.000000 16 H 7.131677 7.327927 8.053680 1.073263 1.827191 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636427 0.438737 0.012766 2 6 0 -0.636766 -0.437016 0.035480 3 1 0 0.610416 1.067500 -0.870360 4 1 0 0.623211 1.093726 0.877093 5 1 0 -0.622829 -1.092999 -0.827855 6 1 0 -0.610033 -1.065624 0.919002 7 6 0 -1.910709 0.386763 0.033251 8 1 0 -1.789148 1.454312 0.093062 9 6 0 1.909347 -0.386287 0.016564 10 1 0 1.786827 -1.454468 0.069218 11 6 0 3.126171 0.116300 -0.040233 12 1 0 3.303128 1.175093 -0.095914 13 1 0 3.993364 -0.515741 -0.034408 14 6 0 -3.125042 -0.117962 -0.049463 15 1 0 -3.296955 -1.176184 -0.124643 16 1 0 -3.994549 0.511178 -0.055382 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0552955 1.2728699 1.2188675 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0932569928 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685402172 A.U. after 11 cycles Convg = 0.2099D-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 0.003002605 -0.001323113 -0.000079924 2 6 -0.002918028 0.001380267 0.000228851 3 1 -0.000891624 -0.000338213 -0.000667203 4 1 -0.000777011 -0.000314430 0.000818153 5 1 0.001054380 0.000218439 -0.000599784 6 1 0.000604148 0.000262163 0.000979984 7 6 0.002798079 -0.000742208 -0.001575671 8 1 -0.000439150 0.000104927 0.000910979 9 6 -0.002997630 0.001270956 -0.000311852 10 1 0.000468899 -0.000381243 0.000220396 11 6 0.002841525 -0.000128177 -0.000041563 12 1 -0.000254367 0.000142425 -0.000002358 13 1 -0.000650162 -0.000151447 0.000044115 14 6 -0.002806327 -0.000195184 -0.000607662 15 1 0.000421838 -0.000060155 0.000282532 16 1 0.000542825 0.000254993 0.000401006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003002605 RMS 0.001186586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001928107 RMS 0.000564045 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.55D-06 DEPred=-5.90D-06 R= 9.40D-01 SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4853D-01 6.4128D-01 Trust test= 9.40D-01 RLast= 2.14D-01 DXMaxT set to 6.41D-01 ITU= 1 0 0 1 1 1 0 Eigenvalues --- 0.00000 0.00237 0.00671 0.01243 0.01605 Eigenvalues --- 0.02671 0.02681 0.02684 0.03175 0.04154 Eigenvalues --- 0.04163 0.05533 0.05672 0.09203 0.10952 Eigenvalues --- 0.12789 0.12813 0.14978 0.15996 0.16000 Eigenvalues --- 0.16013 0.16274 0.18519 0.20975 0.21972 Eigenvalues --- 0.22133 0.26987 0.28531 0.29255 0.31325 Eigenvalues --- 0.31627 0.31880 0.34254 0.37143 0.37211 Eigenvalues --- 0.37229 0.37230 0.37251 0.38226 0.50404 Eigenvalues --- 0.53960 6.49632 Eigenvalue 1 is 7.40D-07 Eigenvector: D21 D17 D19 D20 D16 1 0.41091 0.39626 0.38874 0.35411 0.33946 D18 D15 D14 D11 D10 1 0.33195 0.17491 0.17139 0.16016 0.15665 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.03849469D-06. DidBck=F Rises=F RFO-DIIS coefs: -0.06817 2.50608 0.00000 -1.39202 -0.04589 Iteration 1 RMS(Cart)= 0.00339952 RMS(Int)= 0.00001080 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92052 -0.00071 -0.00406 0.00482 0.00076 2.92127 R2 2.04923 0.00098 0.00249 -0.00260 -0.00011 2.04912 R3 2.04950 0.00106 0.00224 -0.00233 -0.00009 2.04941 R4 2.86654 0.00093 0.00352 -0.00426 -0.00075 2.86579 R5 2.04916 0.00092 0.00246 -0.00262 -0.00017 2.04899 R6 2.04970 0.00111 0.00191 -0.00202 -0.00012 2.04958 R7 2.86687 0.00079 0.00326 -0.00359 -0.00033 2.86654 R8 2.03356 0.00025 0.00058 -0.00044 0.00015 2.03370 R9 2.48999 -0.00181 -0.00316 0.00335 0.00019 2.49018 R10 2.03424 0.00001 0.00001 0.00017 0.00018 2.03441 R11 2.49020 -0.00193 -0.00336 0.00357 0.00021 2.49041 R12 2.03131 0.00007 0.00051 -0.00042 0.00009 2.03140 R13 2.02786 0.00009 0.00021 -0.00016 0.00005 2.02791 R14 2.03094 0.00022 0.00080 -0.00071 0.00009 2.03103 R15 2.02817 -0.00004 -0.00003 0.00009 0.00006 2.02824 A1 1.89734 0.00060 0.00468 -0.00538 -0.00070 1.89664 A2 1.89702 0.00058 0.00495 -0.00566 -0.00071 1.89631 A3 1.96393 -0.00070 -0.00286 0.00263 -0.00024 1.96369 A4 1.87398 -0.00022 -0.00098 0.00096 0.00001 1.87398 A5 1.91508 -0.00012 -0.00321 0.00406 0.00084 1.91593 A6 1.91420 -0.00011 -0.00240 0.00318 0.00078 1.91498 A7 1.89706 0.00075 0.00509 -0.00573 -0.00063 1.89643 A8 1.89660 0.00056 0.00547 -0.00613 -0.00065 1.89595 A9 1.96500 -0.00087 -0.00385 0.00347 -0.00038 1.96462 A10 1.87299 -0.00019 -0.00013 0.00039 0.00028 1.87328 A11 1.91570 -0.00019 -0.00381 0.00453 0.00072 1.91643 A12 1.91409 -0.00002 -0.00250 0.00317 0.00066 1.91475 A13 2.03056 -0.00071 -0.00429 0.00393 -0.00034 2.03022 A14 2.17242 0.00054 0.00207 -0.00143 0.00066 2.17308 A15 2.08013 0.00017 0.00229 -0.00265 -0.00033 2.07980 A16 2.03120 -0.00075 -0.00464 0.00426 -0.00038 2.03082 A17 2.17407 0.00026 0.00075 -0.00004 0.00071 2.17478 A18 2.07792 0.00049 0.00388 -0.00422 -0.00034 2.07758 A19 2.12930 -0.00006 0.00061 0.00001 0.00062 2.12992 A20 2.11923 0.00070 0.00442 -0.00427 0.00015 2.11938 A21 2.03465 -0.00064 -0.00502 0.00425 -0.00077 2.03388 A22 2.12819 0.00009 0.00170 -0.00117 0.00055 2.12874 A23 2.12050 0.00054 0.00323 -0.00302 0.00022 2.12072 A24 2.03444 -0.00062 -0.00487 0.00407 -0.00078 2.03366 D1 1.10853 -0.00045 -0.00556 0.00617 0.00063 1.10916 D2 3.14156 0.00004 0.00011 0.00016 0.00027 -3.14136 D3 -1.01773 -0.00016 -0.00177 0.00216 0.00040 -1.01733 D4 -3.14007 -0.00006 -0.00141 0.00127 -0.00014 -3.14020 D5 -1.10703 0.00042 0.00427 -0.00475 -0.00050 -1.10753 D6 1.01686 0.00023 0.00239 -0.00274 -0.00036 1.01650 D7 -1.01643 -0.00026 -0.00288 0.00307 0.00020 -1.01624 D8 1.01660 0.00023 0.00280 -0.00295 -0.00016 1.01643 D9 3.14049 0.00003 0.00092 -0.00095 -0.00003 3.14046 D10 -0.03643 -0.00012 0.03240 -0.03456 -0.00216 -0.03860 D11 3.10445 -0.00005 0.03329 -0.03550 -0.00222 3.10223 D12 -2.15129 -0.00033 0.03061 -0.03232 -0.00171 -2.15300 D13 0.98959 -0.00027 0.03150 -0.03327 -0.00177 0.98783 D14 2.07740 0.00008 0.03510 -0.03778 -0.00268 2.07472 D15 -1.06490 0.00014 0.03599 -0.03873 -0.00274 -1.06763 D16 -0.07932 -0.00038 0.06953 -0.07433 -0.00481 -0.08413 D17 3.04986 0.00006 0.08290 -0.08870 -0.00580 3.04406 D18 -2.19498 -0.00062 0.06830 -0.07256 -0.00427 -2.19924 D19 0.93420 -0.00017 0.08167 -0.08693 -0.00525 0.92895 D20 2.03462 -0.00026 0.07217 -0.07759 -0.00543 2.02919 D21 -1.11939 0.00018 0.08554 -0.09196 -0.00642 -1.12581 D22 -0.00199 0.00004 0.00195 -0.00213 -0.00017 -0.00217 D23 -3.13225 -0.00061 -0.00979 0.01050 0.00073 -3.13152 D24 3.12686 0.00050 0.01567 -0.01684 -0.00118 3.12567 D25 -0.00340 -0.00016 0.00394 -0.00421 -0.00028 -0.00368 D26 -0.00142 -0.00003 0.00124 -0.00135 -0.00010 -0.00152 D27 -3.14155 -0.00010 -0.00024 0.00026 0.00002 -3.14154 D28 3.13945 0.00004 0.00216 -0.00231 -0.00016 3.13929 D29 -0.00069 -0.00004 0.00067 -0.00071 -0.00004 -0.00073 Item Value Threshold Converged? Maximum Force 0.001928 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.014971 0.001800 NO RMS Displacement 0.003400 0.001200 NO Predicted change in Energy=-1.552419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388807 0.398552 1.178495 2 6 0 1.933853 0.443905 1.200746 3 1 0 0.070236 -0.147947 0.297782 4 1 0 0.045590 -0.155668 2.045205 5 1 0 2.277080 0.999202 0.335007 6 1 0 2.251785 0.990423 2.081981 7 6 0 2.556778 -0.939193 1.204211 8 1 0 1.875303 -1.769338 1.272283 9 6 0 -0.232699 1.781858 1.176635 10 1 0 0.450041 2.612666 1.227795 11 6 0 -1.527371 2.020617 1.116703 12 1 0 -2.251454 1.227968 1.062156 13 1 0 -1.912371 3.022296 1.118569 14 6 0 3.850128 -1.175679 1.116006 15 1 0 4.569344 -0.381499 1.031461 16 1 0 4.238550 -2.176222 1.113920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545872 0.000000 3 H 1.084345 2.153764 0.000000 4 H 1.084500 2.153633 1.747614 0.000000 5 H 2.153562 1.084281 2.487468 3.039416 0.000000 6 H 2.153436 1.084591 3.039475 2.486397 1.747179 7 C 2.547611 1.516908 2.762350 2.761747 2.142691 8 H 2.630249 2.215173 2.614733 2.559138 2.950377 9 C 1.516512 2.546497 2.142031 2.141462 2.760413 10 H 2.215509 2.627918 2.937713 2.914688 2.595844 11 C 2.511305 3.804360 2.815253 2.841221 4.015991 12 H 2.769918 4.260370 2.804934 2.856089 4.592243 13 H 3.490422 4.631230 3.828167 3.846001 4.717879 14 C 3.803005 2.510446 4.001663 4.047016 2.795451 15 H 4.255230 2.766904 4.564516 4.641446 2.765114 16 H 4.631863 3.490592 4.706891 4.746667 3.812793 6 7 8 9 10 6 H 0.000000 7 C 2.141710 0.000000 8 H 2.900626 1.076189 0.000000 9 C 2.760196 3.896930 4.130837 0.000000 10 H 2.570522 4.129722 4.608178 1.076566 0.000000 11 C 4.034239 5.044642 5.095700 1.317867 2.067130 12 H 4.623379 5.275971 5.104715 2.096489 3.040214 13 H 4.732533 5.972774 6.109817 2.088865 2.400150 14 C 2.860036 1.317747 2.068039 5.041842 5.091624 15 H 2.890820 2.095539 3.040057 5.268852 5.096295 16 H 3.861609 2.089677 2.403242 5.971800 6.107308 11 12 13 14 15 11 C 0.000000 12 H 1.074971 0.000000 13 H 1.073122 1.826957 0.000000 14 C 6.255701 6.558179 7.129474 0.000000 15 H 6.553423 7.008181 7.321614 1.074775 0.000000 16 H 7.131572 7.328802 8.053474 1.073296 1.826816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636414 0.438940 0.013555 2 6 0 -0.636744 -0.437533 0.037727 3 1 0 0.608850 1.066825 -0.870077 4 1 0 0.622512 1.094652 0.877262 5 1 0 -0.622267 -1.094151 -0.825006 6 1 0 -0.608632 -1.065086 0.921879 7 6 0 -1.910556 0.386121 0.035361 8 1 0 -1.788783 1.453517 0.098765 9 6 0 1.909145 -0.385651 0.017528 10 1 0 1.786475 -1.453747 0.073358 11 6 0 3.126251 0.116142 -0.042709 12 1 0 3.304360 1.174607 -0.101792 13 1 0 3.993222 -0.516246 -0.036547 14 6 0 -3.125076 -0.117540 -0.052529 15 1 0 -3.298039 -1.175284 -0.132534 16 1 0 -3.994305 0.512036 -0.058902 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0498503 1.2728293 1.2189087 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0907769413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685403805 A.U. after 9 cycles Convg = 0.3704D-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 0.003312331 -0.001544492 -0.000082960 2 6 -0.003194259 0.001450827 0.000238937 3 1 -0.000990424 -0.000311711 -0.000696999 4 1 -0.000868727 -0.000287091 0.000853857 5 1 0.001170479 0.000214319 -0.000617125 6 1 0.000690112 0.000253719 0.001017957 7 6 0.002917967 -0.000877872 -0.001685517 8 1 -0.000395783 0.000140761 0.000974869 9 6 -0.003167384 0.001502706 -0.000332414 10 1 0.000416216 -0.000414691 0.000231269 11 6 0.002861776 -0.000175301 -0.000046460 12 1 -0.000161980 0.000105543 0.000002839 13 1 -0.000585195 -0.000139409 0.000050559 14 6 -0.002818125 -0.000139274 -0.000658606 15 1 0.000338031 -0.000024236 0.000316062 16 1 0.000474966 0.000246201 0.000433731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003312331 RMS 0.001258257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002115593 RMS 0.000593435 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.63D-06 DEPred=-1.55D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 1.47D-02 DXNew= 1.0785D+00 4.4080D-02 Trust test= 1.05D+00 RLast= 1.47D-02 DXMaxT set to 6.41D-01 ITU= 1 1 0 0 1 1 1 0 Eigenvalues --- 0.00000 0.00237 0.00671 0.01243 0.01610 Eigenvalues --- 0.02671 0.02681 0.02684 0.03188 0.04157 Eigenvalues --- 0.04164 0.05522 0.05669 0.09189 0.11487 Eigenvalues --- 0.12787 0.12818 0.14831 0.16000 0.16005 Eigenvalues --- 0.16016 0.16265 0.18576 0.20562 0.21977 Eigenvalues --- 0.22087 0.26781 0.28658 0.29523 0.31330 Eigenvalues --- 0.31631 0.31880 0.34083 0.37145 0.37208 Eigenvalues --- 0.37230 0.37230 0.37243 0.38099 0.48675 Eigenvalues --- 0.53956 9.63974 Eigenvalue 1 is 3.43D-07 Eigenvector: D21 D17 D19 D20 D16 1 0.41266 0.39689 0.38818 0.35453 0.33876 D18 D15 D14 D11 D10 1 0.33005 0.17548 0.17189 0.15989 0.15630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.04367734D-06. DidBck=F Rises=F RFO-DIIS coefs: -0.00278 -0.23730 2.52617 0.00000 -1.28609 Iteration 1 RMS(Cart)= 0.00282243 RMS(Int)= 0.00001423 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00001377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001377 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92127 -0.00078 -0.00613 0.00592 -0.00020 2.92107 R2 2.04912 0.00101 0.00300 -0.00273 0.00026 2.04938 R3 2.04941 0.00110 0.00268 -0.00243 0.00025 2.04966 R4 2.86579 0.00106 0.00538 -0.00511 0.00028 2.86607 R5 2.04899 0.00097 0.00304 -0.00278 0.00026 2.04925 R6 2.04958 0.00116 0.00235 -0.00210 0.00025 2.04983 R7 2.86654 0.00081 0.00457 -0.00411 0.00047 2.86701 R8 2.03370 0.00020 0.00058 -0.00048 0.00011 2.03381 R9 2.49018 -0.00199 -0.00389 0.00379 -0.00010 2.49008 R10 2.03441 -0.00005 -0.00015 0.00021 0.00006 2.03448 R11 2.49041 -0.00212 -0.00416 0.00406 -0.00010 2.49031 R12 2.03140 0.00003 0.00052 -0.00046 0.00006 2.03146 R13 2.02791 0.00008 0.00019 -0.00014 0.00005 2.02796 R14 2.03103 0.00018 0.00088 -0.00078 0.00010 2.03113 R15 2.02824 -0.00006 -0.00012 0.00015 0.00003 2.02826 A1 1.89664 0.00066 0.00632 -0.00626 0.00007 1.89671 A2 1.89631 0.00064 0.00666 -0.00658 0.00009 1.89640 A3 1.96369 -0.00067 -0.00300 0.00277 -0.00023 1.96346 A4 1.87398 -0.00023 -0.00111 0.00103 -0.00004 1.87394 A5 1.91593 -0.00019 -0.00484 0.00489 0.00005 1.91598 A6 1.91498 -0.00018 -0.00381 0.00389 0.00008 1.91506 A7 1.89643 0.00081 0.00669 -0.00661 0.00009 1.89653 A8 1.89595 0.00061 0.00717 -0.00707 0.00011 1.89607 A9 1.96462 -0.00083 -0.00401 0.00365 -0.00036 1.96425 A10 1.87328 -0.00021 -0.00039 0.00050 0.00015 1.87342 A11 1.91643 -0.00026 -0.00540 0.00537 -0.00004 1.91639 A12 1.91475 -0.00008 -0.00375 0.00383 0.00007 1.91482 A13 2.03022 -0.00064 -0.00489 0.00434 -0.00052 2.02971 A14 2.17308 0.00043 0.00179 -0.00130 0.00052 2.17360 A15 2.07980 0.00022 0.00319 -0.00322 0.00000 2.07980 A16 2.03082 -0.00067 -0.00534 0.00472 -0.00062 2.03021 A17 2.17478 0.00015 0.00009 0.00031 0.00040 2.17518 A18 2.07758 0.00053 0.00525 -0.00503 0.00022 2.07780 A19 2.12992 -0.00014 -0.00010 0.00031 0.00021 2.13013 A20 2.11938 0.00067 0.00523 -0.00468 0.00055 2.11994 A21 2.03388 -0.00053 -0.00512 0.00436 -0.00076 2.03312 A22 2.12874 0.00001 0.00124 -0.00100 0.00027 2.12901 A23 2.12072 0.00050 0.00375 -0.00329 0.00048 2.12120 A24 2.03366 -0.00051 -0.00492 0.00415 -0.00074 2.03292 D1 1.10916 -0.00050 -0.00736 0.00715 -0.00019 1.10897 D2 -3.14136 0.00003 -0.00018 0.00028 0.00010 -3.14125 D3 -1.01733 -0.00019 -0.00256 0.00259 0.00004 -1.01729 D4 -3.14020 -0.00006 -0.00152 0.00136 -0.00015 -3.14035 D5 -1.10753 0.00047 0.00567 -0.00550 0.00014 -1.10739 D6 1.01650 0.00025 0.00328 -0.00320 0.00007 1.01657 D7 -1.01624 -0.00028 -0.00367 0.00351 -0.00014 -1.01638 D8 1.01643 0.00025 0.00351 -0.00335 0.00015 1.01658 D9 3.14046 0.00003 0.00113 -0.00105 0.00008 3.14054 D10 -0.03860 -0.00013 0.04069 -0.03873 0.00196 -0.03664 D11 3.10223 -0.00006 0.04175 -0.03974 0.00201 3.10424 D12 -2.15300 -0.00038 0.03804 -0.03605 0.00199 -2.15101 D13 0.98783 -0.00031 0.03911 -0.03706 0.00204 0.98987 D14 2.07472 0.00011 0.04449 -0.04252 0.00197 2.07669 D15 -1.06763 0.00018 0.04555 -0.04354 0.00202 -1.06561 D16 -0.08413 -0.00041 0.08765 -0.08341 0.00422 -0.07991 D17 3.04406 0.00007 0.10412 -0.09935 0.00478 3.04883 D18 -2.19924 -0.00070 0.08560 -0.08122 0.00438 -2.19487 D19 0.92895 -0.00021 0.10207 -0.09716 0.00493 0.93388 D20 2.02919 -0.00024 0.09147 -0.08728 0.00418 2.03336 D21 -1.12581 0.00024 0.10794 -0.10323 0.00473 -1.12108 D22 -0.00217 0.00005 0.00246 -0.00253 -0.00006 -0.00222 D23 -3.13152 -0.00066 -0.01210 0.01159 -0.00050 -3.13202 D24 3.12567 0.00054 0.01936 -0.01884 0.00050 3.12618 D25 -0.00368 -0.00017 0.00480 -0.00472 0.00006 -0.00362 D26 -0.00152 -0.00003 0.00158 -0.00155 0.00004 -0.00148 D27 -3.14154 -0.00011 -0.00027 0.00025 -0.00002 -3.14155 D28 3.13929 0.00004 0.00268 -0.00259 0.00009 3.13938 D29 -0.00073 -0.00004 0.00083 -0.00079 0.00003 -0.00069 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.012258 0.001800 NO RMS Displacement 0.002822 0.001200 NO Predicted change in Energy=-3.848535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388877 0.398390 1.177579 2 6 0 1.933811 0.444317 1.198887 3 1 0 0.069862 -0.148461 0.297073 4 1 0 0.046253 -0.155809 2.044704 5 1 0 2.276456 0.999463 0.332649 6 1 0 2.252232 0.991088 2.079953 7 6 0 2.556853 -0.939000 1.202193 8 1 0 1.874713 -1.768953 1.266761 9 6 0 -0.232882 1.781743 1.175765 10 1 0 0.450398 2.612300 1.224446 11 6 0 -1.527583 2.020767 1.118751 12 1 0 -2.252188 1.228375 1.066826 13 1 0 -1.912882 3.022361 1.120502 14 6 0 3.850357 -1.175968 1.118445 15 1 0 4.570523 -0.382158 1.037948 16 1 0 4.238802 -2.176517 1.116471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545764 0.000000 3 H 1.084485 2.153824 0.000000 4 H 1.084635 2.153702 1.747806 0.000000 5 H 2.153637 1.084417 2.487580 3.039670 0.000000 6 H 2.153523 1.084725 3.039732 2.486556 1.747492 7 C 2.547418 1.517154 2.762121 2.761580 2.142981 8 H 2.629266 2.215099 2.612235 2.559433 2.949253 9 C 1.516658 2.546331 2.142299 2.141747 2.760359 10 H 2.215260 2.627036 2.937112 2.915233 2.594423 11 C 2.511650 3.804321 2.816476 2.841096 4.016432 12 H 2.770626 4.260842 2.807155 2.855704 4.593478 13 H 3.490928 4.631361 3.829286 3.846183 4.718409 14 C 3.803149 2.510964 4.002819 4.045971 2.797702 15 H 4.256162 2.767890 4.567216 4.640454 2.769308 16 H 4.632041 3.491210 4.707917 4.745771 3.814712 6 7 8 9 10 6 H 0.000000 7 C 2.142077 0.000000 8 H 2.902005 1.076247 0.000000 9 C 2.760160 3.896891 4.130094 0.000000 10 H 2.570375 4.129089 4.607151 1.076599 0.000000 11 C 4.033751 5.044779 5.095046 1.317814 2.067241 12 H 4.623044 5.276619 5.104436 2.096588 3.040405 13 H 4.732314 5.973072 6.109334 2.089160 2.400843 14 C 2.859131 1.317695 2.068042 5.042239 5.091358 15 H 2.888953 2.095691 3.040222 5.270120 5.096763 16 H 3.861150 2.089917 2.403667 5.972210 6.107081 11 12 13 14 15 11 C 0.000000 12 H 1.075004 0.000000 13 H 1.073150 1.826580 0.000000 14 C 6.256304 6.559313 7.130280 0.000000 15 H 6.554958 7.010281 7.323395 1.074827 0.000000 16 H 7.132208 7.329987 8.054289 1.073310 1.826453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636268 0.439022 0.012873 2 6 0 -0.636513 -0.437838 0.035890 3 1 0 0.608882 1.067697 -0.870374 4 1 0 0.621924 1.094152 0.877183 5 1 0 -0.621674 -1.093772 -0.827529 6 1 0 -0.608673 -1.066122 0.919696 7 6 0 -1.910513 0.385980 0.033632 8 1 0 -1.788034 1.453539 0.093832 9 6 0 1.909207 -0.385517 0.016625 10 1 0 1.785917 -1.453716 0.069675 11 6 0 3.126493 0.116057 -0.040583 12 1 0 3.305211 1.174613 -0.096747 13 1 0 3.993648 -0.516128 -0.034740 14 6 0 -3.125452 -0.117273 -0.049914 15 1 0 -3.299459 -1.175177 -0.126167 16 1 0 -3.994682 0.512327 -0.055972 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0590396 1.2726889 1.2187338 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0818452067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685403427 A.U. after 9 cycles Convg = 0.2994D-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 0.003144643 -0.001545855 -0.000082186 2 6 -0.003021555 0.001384784 0.000226056 3 1 -0.000958872 -0.000257070 -0.000625125 4 1 -0.000840208 -0.000232790 0.000773180 5 1 0.001132618 0.000174107 -0.000543167 6 1 0.000677449 0.000203382 0.000916211 7 6 0.002775835 -0.000849513 -0.001594931 8 1 -0.000354707 0.000148330 0.000934809 9 6 -0.003029878 0.001475651 -0.000307857 10 1 0.000361959 -0.000395062 0.000218161 11 6 0.002698958 -0.000205797 -0.000054708 12 1 -0.000109751 0.000076049 0.000006376 13 1 -0.000497056 -0.000124804 0.000052044 14 6 -0.002646183 -0.000068828 -0.000652600 15 1 0.000273777 -0.000004566 0.000316483 16 1 0.000392970 0.000221982 0.000417253 ------------------------------------------------------------------- Cartesian Forces: Max 0.003144643 RMS 0.001194120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002101789 RMS 0.000563269 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 1 2 3 4 5 6 7 8 9 DE= 3.78D-07 DEPred=-3.85D-07 R=-9.81D-01 Trust test=-9.81D-01 RLast= 1.23D-02 DXMaxT set to 3.21D-01 ITU= -1 1 1 0 0 1 1 1 0 Eigenvalues --- 0.00000 0.00237 0.00671 0.01244 0.01615 Eigenvalues --- 0.02674 0.02681 0.02685 0.03200 0.04159 Eigenvalues --- 0.04165 0.05522 0.05672 0.09171 0.11024 Eigenvalues --- 0.12784 0.12789 0.14875 0.16000 0.16004 Eigenvalues --- 0.16017 0.16269 0.18589 0.20658 0.21974 Eigenvalues --- 0.22116 0.26946 0.28692 0.29695 0.31334 Eigenvalues --- 0.31631 0.31880 0.33935 0.37139 0.37212 Eigenvalues --- 0.37229 0.37230 0.37245 0.38049 0.49639 Eigenvalues --- 0.53958 10.45217 Eigenvalue 1 is 2.20D-07 Eigenvector: D21 D17 D19 D20 D16 1 0.41265 0.39738 0.38914 0.35355 0.33828 D18 D15 D14 D11 D10 1 0.33004 0.17507 0.17139 0.15988 0.15619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.89431436D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.92101 -5.90491 2.37093 0.61297 0.00000 Iteration 1 RMS(Cart)= 0.02537218 RMS(Int)= 0.00028986 Iteration 2 RMS(Cart)= 0.00042448 RMS(Int)= 0.00000426 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92107 -0.00073 -0.00608 0.00869 0.00261 2.92368 R2 2.04938 0.00092 0.00278 -0.00410 -0.00133 2.04805 R3 2.04966 0.00100 0.00254 -0.00373 -0.00119 2.04847 R4 2.86607 0.00099 0.00617 -0.00866 -0.00249 2.86358 R5 2.04925 0.00088 0.00296 -0.00432 -0.00136 2.04789 R6 2.04983 0.00105 0.00248 -0.00356 -0.00108 2.04875 R7 2.86701 0.00068 0.00530 -0.00749 -0.00219 2.86482 R8 2.03381 0.00017 0.00031 -0.00057 -0.00026 2.03355 R9 2.49008 -0.00197 -0.00276 0.00431 0.00155 2.49163 R10 2.03448 -0.00007 -0.00033 0.00039 0.00006 2.03453 R11 2.49031 -0.00210 -0.00296 0.00461 0.00165 2.49196 R12 2.03146 0.00002 0.00023 -0.00045 -0.00023 2.03124 R13 2.02796 0.00006 0.00018 -0.00029 -0.00011 2.02785 R14 2.03113 0.00016 0.00056 -0.00094 -0.00038 2.03075 R15 2.02826 -0.00007 -0.00012 0.00015 0.00002 2.02829 A1 1.89671 0.00064 0.00521 -0.00772 -0.00251 1.89420 A2 1.89640 0.00063 0.00548 -0.00815 -0.00267 1.89373 A3 1.96346 -0.00062 -0.00141 0.00252 0.00111 1.96457 A4 1.87394 -0.00022 -0.00074 0.00118 0.00047 1.87441 A5 1.91598 -0.00020 -0.00459 0.00656 0.00197 1.91795 A6 1.91506 -0.00020 -0.00380 0.00532 0.00152 1.91658 A7 1.89653 0.00078 0.00526 -0.00792 -0.00266 1.89387 A8 1.89607 0.00060 0.00563 -0.00851 -0.00287 1.89319 A9 1.96425 -0.00076 -0.00200 0.00359 0.00159 1.96584 A10 1.87342 -0.00020 -0.00041 0.00051 0.00012 1.87354 A11 1.91639 -0.00027 -0.00485 0.00708 0.00222 1.91861 A12 1.91482 -0.00010 -0.00342 0.00486 0.00144 1.91626 A13 2.02971 -0.00056 -0.00351 0.00568 0.00217 2.03188 A14 2.17360 0.00032 0.00116 -0.00217 -0.00100 2.17261 A15 2.07980 0.00024 0.00244 -0.00371 -0.00126 2.07854 A16 2.03021 -0.00058 -0.00406 0.00646 0.00240 2.03260 A17 2.17518 0.00007 -0.00034 0.00013 -0.00021 2.17496 A18 2.07780 0.00051 0.00440 -0.00659 -0.00219 2.07562 A19 2.13013 -0.00016 -0.00115 0.00117 0.00001 2.13014 A20 2.11994 0.00059 0.00441 -0.00678 -0.00237 2.11756 A21 2.03312 -0.00043 -0.00326 0.00561 0.00236 2.03547 A22 2.12901 -0.00001 -0.00009 -0.00048 -0.00056 2.12845 A23 2.12120 0.00043 0.00320 -0.00497 -0.00176 2.11944 A24 2.03292 -0.00041 -0.00305 0.00529 0.00225 2.03517 D1 1.10897 -0.00049 -0.00595 0.00889 0.00294 1.11191 D2 -3.14125 0.00002 -0.00045 0.00054 0.00008 -3.14117 D3 -1.01729 -0.00019 -0.00217 0.00311 0.00094 -1.01635 D4 -3.14035 -0.00005 -0.00094 0.00162 0.00068 -3.13967 D5 -1.10739 0.00046 0.00456 -0.00673 -0.00218 -1.10957 D6 1.01657 0.00025 0.00284 -0.00416 -0.00132 1.01525 D7 -1.01638 -0.00027 -0.00285 0.00432 0.00147 -1.01491 D8 1.01658 0.00024 0.00265 -0.00403 -0.00139 1.01519 D9 3.14054 0.00003 0.00093 -0.00146 -0.00053 3.14001 D10 -0.03664 -0.00012 0.03269 -0.04978 -0.01709 -0.05373 D11 3.10424 -0.00006 0.03346 -0.05103 -0.01757 3.08668 D12 -2.15101 -0.00038 0.03022 -0.04624 -0.01602 -2.16703 D13 0.98987 -0.00032 0.03099 -0.04749 -0.01650 0.97337 D14 2.07669 0.00012 0.03607 -0.05475 -0.01868 2.05802 D15 -1.06561 0.00019 0.03684 -0.05599 -0.01915 -1.08477 D16 -0.07991 -0.00039 0.07111 -0.10838 -0.03728 -0.11719 D17 3.04883 0.00007 0.08317 -0.12711 -0.04394 3.00490 D18 -2.19487 -0.00069 0.06916 -0.10568 -0.03653 -2.23139 D19 0.93388 -0.00022 0.08122 -0.12441 -0.04319 0.89069 D20 2.03336 -0.00021 0.07454 -0.11340 -0.03886 1.99451 D21 -1.12108 0.00025 0.08661 -0.13213 -0.04552 -1.16660 D22 -0.00222 0.00006 0.00144 -0.00233 -0.00088 -0.00311 D23 -3.13202 -0.00062 -0.00930 0.01417 0.00487 -3.12715 D24 3.12618 0.00052 0.01381 -0.02149 -0.00768 3.11849 D25 -0.00362 -0.00016 0.00307 -0.00500 -0.00193 -0.00555 D26 -0.00148 -0.00002 0.00119 -0.00182 -0.00062 -0.00210 D27 -3.14155 -0.00010 -0.00018 0.00029 0.00012 -3.14144 D28 3.13938 0.00004 0.00198 -0.00309 -0.00111 3.13827 D29 -0.00069 -0.00004 0.00061 -0.00098 -0.00037 -0.00106 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000563 0.000300 NO Maximum Displacement 0.113492 0.001800 NO RMS Displacement 0.025372 0.001200 NO Predicted change in Energy=-4.612436D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.388449 0.398986 1.185834 2 6 0 1.934662 0.443270 1.216247 3 1 0 0.076819 -0.146920 0.302964 4 1 0 0.043180 -0.157517 2.049638 5 1 0 2.279906 1.001263 0.353778 6 1 0 2.245359 0.989140 2.099921 7 6 0 2.557936 -0.938668 1.220929 8 1 0 1.880290 -1.769199 1.315911 9 6 0 -0.232840 1.781105 1.183405 10 1 0 0.447117 2.612832 1.254232 11 6 0 -1.526939 2.020561 1.100304 12 1 0 -2.249814 1.228667 1.024593 13 1 0 -1.910185 3.022877 1.103091 14 6 0 3.849014 -1.175664 1.096702 15 1 0 4.563998 -0.382252 0.977891 16 1 0 4.236649 -2.176539 1.093510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547145 0.000000 3 H 1.083783 2.152671 0.000000 4 H 1.084004 2.152484 1.747031 0.000000 5 H 2.152362 1.083698 2.484853 3.036718 0.000000 6 H 2.152197 1.084152 3.036816 2.483333 1.746527 7 C 2.548965 1.515997 2.761425 2.760608 2.143032 8 H 2.635059 2.215381 2.628757 2.551637 2.959874 9 C 1.515341 2.547340 2.142042 2.141215 2.758682 10 H 2.215679 2.630823 2.942492 2.910441 2.601363 11 C 2.511082 3.805781 2.811719 2.847899 4.011027 12 H 2.770344 4.261856 2.797536 2.868806 4.584765 13 H 3.489323 4.631417 3.825703 3.850518 4.712245 14 C 3.803022 2.509977 3.989711 4.053281 2.784430 15 H 4.253091 2.766173 4.543753 4.651553 2.742391 16 H 4.631467 3.489643 4.695583 4.751401 3.804533 6 7 8 9 10 6 H 0.000000 7 C 2.141676 0.000000 8 H 2.890741 1.076108 0.000000 9 C 2.758383 3.897050 4.133707 0.000000 10 H 2.566172 4.131564 4.610856 1.076628 0.000000 11 C 4.036496 5.045572 5.100782 1.318688 2.066731 12 H 4.628205 5.277343 5.111735 2.097283 3.040079 13 H 4.732684 5.972590 6.113673 2.088525 2.397468 14 C 2.874811 1.318515 2.067900 5.040985 5.094156 15 H 2.918177 2.095937 3.039765 5.266119 5.098589 16 H 3.872934 2.089650 2.401627 5.970540 6.109375 11 12 13 14 15 11 C 0.000000 12 H 1.074884 0.000000 13 H 1.073091 1.827758 0.000000 14 C 6.254338 6.556045 7.127143 0.000000 15 H 6.548894 7.001806 7.316121 1.074626 0.000000 16 H 7.129841 7.326280 8.050937 1.073322 1.827564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636956 0.438956 0.018955 2 6 0 -0.637626 -0.437370 0.052852 3 1 0 0.604003 1.060647 -0.868176 4 1 0 0.623206 1.099542 0.878316 5 1 0 -0.623049 -1.099184 -0.805164 6 1 0 -0.603910 -1.058519 0.940784 7 6 0 -1.911251 0.384893 0.049607 8 1 0 -1.793162 1.450872 0.137653 9 6 0 1.909007 -0.384521 0.024459 10 1 0 1.789314 -1.451645 0.102231 11 6 0 3.125981 0.116307 -0.059713 12 1 0 3.303351 1.173243 -0.142192 13 1 0 3.991934 -0.517392 -0.051035 14 6 0 -3.123961 -0.117753 -0.073534 15 1 0 -3.293512 -1.172988 -0.185578 16 1 0 -3.992816 0.512349 -0.082598 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9728950 1.2727112 1.2193445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0823385181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685408404 A.U. after 10 cycles Convg = 0.7341D-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 0.004547301 -0.002247313 -0.000079281 2 6 -0.004337923 0.002025295 0.000356568 3 1 -0.001410660 -0.000401944 -0.000953012 4 1 -0.001246903 -0.000377361 0.001152017 5 1 0.001680741 0.000269485 -0.000818870 6 1 0.000991883 0.000321222 0.001377246 7 6 0.003980084 -0.001200776 -0.002527431 8 1 -0.000518220 0.000236816 0.001408114 9 6 -0.004417852 0.002119401 -0.000547440 10 1 0.000554427 -0.000583331 0.000332373 11 6 0.004051003 -0.000310790 0.000009987 12 1 -0.000216170 0.000133090 0.000004733 13 1 -0.000773942 -0.000194273 0.000057326 14 6 -0.003996497 -0.000105187 -0.000819888 15 1 0.000471964 -0.000025776 0.000458586 16 1 0.000640765 0.000341441 0.000588974 ------------------------------------------------------------------- Cartesian Forces: Max 0.004547301 RMS 0.001753790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003075902 RMS 0.000835268 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 1 2 3 4 5 6 7 8 9 10 DE= -4.98D-06 DEPred=-4.61D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.3925D-01 3.3095D-01 Trust test= 1.08D+00 RLast= 1.10D-01 DXMaxT set to 3.31D-01 ITU= 1 -1 1 1 0 0 1 1 1 0 Eigenvalues --- -6.46762 0.00000 0.00236 0.00670 0.01237 Eigenvalues --- 0.01284 0.01738 0.02680 0.02681 0.02874 Eigenvalues --- 0.03388 0.04147 0.04164 0.05597 0.05756 Eigenvalues --- 0.09226 0.12778 0.12791 0.14850 0.16000 Eigenvalues --- 0.16004 0.16015 0.16209 0.18488 0.20298 Eigenvalues --- 0.21980 0.22054 0.27324 0.28401 0.29349 Eigenvalues --- 0.31333 0.31622 0.31882 0.33329 0.37102 Eigenvalues --- 0.37195 0.37223 0.37230 0.37239 0.38325 Eigenvalues --- 0.44896 0.53960 Eigenvalue 2 is 5.25D-07 Eigenvector: D21 D17 D19 D20 D16 1 0.41603 0.39798 0.38650 0.35517 0.33712 D18 D15 D14 D11 D10 1 0.32564 0.17708 0.17371 0.15975 0.15638 Use linear search instead of GDIIS. RFO step: Lambda=-6.46762462D+00 EMin=-6.46761736D+00 Mixed 1 eigenvectors in step. Raw Step.Grad= 4.11D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.01D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.331) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.08422927 RMS(Int)= 0.00803785 Iteration 2 RMS(Cart)= 0.01296852 RMS(Int)= 0.00170789 Iteration 3 RMS(Cart)= 0.00003483 RMS(Int)= 0.00170768 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00170768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92368 -0.00103 0.00000 -0.10305 -0.10305 2.82063 R2 2.04805 0.00138 0.00000 0.12834 0.12834 2.17639 R3 2.04847 0.00151 0.00000 0.13957 0.13957 2.18804 R4 2.86358 0.00139 0.00000 0.14758 0.14758 3.01116 R5 2.04789 0.00133 0.00000 0.12555 0.12555 2.17344 R6 2.04875 0.00157 0.00000 0.14847 0.14847 2.19723 R7 2.86482 0.00092 0.00000 0.10832 0.10832 2.97314 R8 2.03355 0.00027 0.00000 0.02111 0.02111 2.05466 R9 2.49163 -0.00288 0.00000 -0.23024 -0.23024 2.26139 R10 2.03453 -0.00008 0.00000 -0.00963 -0.00963 2.02490 R11 2.49196 -0.00308 0.00000 -0.24539 -0.24539 2.24657 R12 2.03124 0.00005 0.00000 -0.00027 -0.00027 2.03097 R13 2.02785 0.00010 0.00000 0.00942 0.00942 2.03727 R14 2.03075 0.00024 0.00000 0.01836 0.01836 2.04911 R15 2.02829 -0.00009 0.00000 -0.00784 -0.00784 2.02045 A1 1.89420 0.00097 0.00000 0.08309 0.08047 1.97467 A2 1.89373 0.00094 0.00000 0.08105 0.07839 1.97212 A3 1.96457 -0.00099 0.00000 -0.07609 -0.07439 1.89018 A4 1.87441 -0.00033 0.00000 -0.02636 -0.03159 1.84281 A5 1.91795 -0.00027 0.00000 -0.02882 -0.02685 1.89110 A6 1.91658 -0.00026 0.00000 -0.02861 -0.02669 1.88989 A7 1.89387 0.00119 0.00000 0.10080 0.09732 1.99119 A8 1.89319 0.00091 0.00000 0.07603 0.07279 1.96598 A9 1.96584 -0.00123 0.00000 -0.09428 -0.09222 1.87363 A10 1.87354 -0.00031 0.00000 -0.02420 -0.03007 1.84347 A11 1.91861 -0.00038 0.00000 -0.03790 -0.03489 1.88372 A12 1.91626 -0.00012 0.00000 -0.01511 -0.01291 1.90335 A13 2.03188 -0.00088 0.00000 -0.07457 -0.07504 1.95684 A14 2.17261 0.00052 0.00000 0.04652 0.04602 2.21862 A15 2.07854 0.00037 0.00000 0.02904 0.02849 2.10703 A16 2.03260 -0.00089 0.00000 -0.07868 -0.07869 1.95391 A17 2.17496 0.00013 0.00000 0.01196 0.01195 2.18691 A18 2.07562 0.00076 0.00000 0.06673 0.06672 2.14233 A19 2.13014 -0.00019 0.00000 -0.02622 -0.02624 2.10391 A20 2.11756 0.00089 0.00000 0.08276 0.08275 2.20031 A21 2.03547 -0.00070 0.00000 -0.05652 -0.05653 1.97894 A22 2.12845 0.00003 0.00000 -0.00659 -0.00763 2.12082 A23 2.11944 0.00065 0.00000 0.06148 0.06044 2.17988 A24 2.03517 -0.00067 0.00000 -0.05361 -0.05466 1.98052 D1 1.11191 -0.00072 0.00000 -0.06363 -0.06815 1.04376 D2 -3.14117 0.00004 0.00000 0.00294 0.00320 -3.13797 D3 -1.01635 -0.00027 0.00000 -0.02452 -0.02617 -1.04252 D4 -3.13967 -0.00008 0.00000 -0.00620 -0.00679 3.13672 D5 -1.10957 0.00068 0.00000 0.06037 0.06456 -1.04501 D6 1.01525 0.00037 0.00000 0.03291 0.03519 1.05044 D7 -1.01491 -0.00040 0.00000 -0.03546 -0.03801 -1.05292 D8 1.01519 0.00036 0.00000 0.03111 0.03335 1.04854 D9 3.14001 0.00005 0.00000 0.00364 0.00398 -3.13920 D10 -0.05373 -0.00018 0.00000 -0.01511 -0.01498 -0.06870 D11 3.08668 -0.00008 0.00000 -0.00667 -0.00681 3.07986 D12 -2.16703 -0.00055 0.00000 -0.04958 -0.04981 -2.21685 D13 0.97337 -0.00045 0.00000 -0.04114 -0.04165 0.93172 D14 2.05802 0.00017 0.00000 0.01707 0.01758 2.07559 D15 -1.08477 0.00027 0.00000 0.02550 0.02574 -1.05903 D16 -0.11719 -0.00058 0.00000 -0.05027 -0.04922 -0.16641 D17 3.00490 0.00011 0.00000 0.01057 0.01030 3.01520 D18 -2.23139 -0.00100 0.00000 -0.08853 -0.08876 -2.32016 D19 0.89069 -0.00031 0.00000 -0.02769 -0.02924 0.86145 D20 1.99451 -0.00033 0.00000 -0.02722 -0.02605 1.96845 D21 -1.16660 0.00037 0.00000 0.03362 0.03347 -1.13313 D22 -0.00311 0.00009 0.00000 0.00638 0.00544 0.00233 D23 -3.12715 -0.00093 0.00000 -0.08311 -0.08399 3.07204 D24 3.11849 0.00079 0.00000 0.06767 0.06855 -3.09614 D25 -0.00555 -0.00023 0.00000 -0.02182 -0.02088 -0.02643 D26 -0.00210 -0.00004 0.00000 -0.00326 -0.00344 -0.00555 D27 -3.14144 -0.00015 0.00000 -0.01337 -0.01356 3.12819 D28 3.13827 0.00006 0.00000 0.00528 0.00546 -3.13945 D29 -0.00106 -0.00005 0.00000 -0.00483 -0.00465 -0.00571 Item Value Threshold Converged? Maximum Force 0.003076 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.260950 0.001800 NO RMS Displacement 0.090313 0.001200 NO Predicted change in Energy=-1.165392D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432689 0.343879 1.174980 2 6 0 1.914009 0.525370 1.200342 3 1 0 0.062477 -0.226878 0.245687 4 1 0 0.034280 -0.251273 2.084767 5 1 0 2.330711 1.110179 0.301917 6 1 0 2.278614 1.099005 2.143702 7 6 0 2.562606 -0.907985 1.188190 8 1 0 1.823950 -1.692811 1.331750 9 6 0 -0.248087 1.784544 1.183127 10 1 0 0.476048 2.569251 1.272808 11 6 0 -1.416099 1.992877 1.107830 12 1 0 -2.111726 1.178261 1.020810 13 1 0 -1.890516 2.960823 1.123803 14 6 0 3.724454 -1.173999 1.081484 15 1 0 4.476265 -0.399267 0.979661 16 1 0 4.133926 -2.160032 1.138094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492613 0.000000 3 H 1.151697 2.214817 0.000000 4 H 1.157863 2.217829 1.839458 0.000000 5 H 2.225296 1.150134 2.633585 3.210249 0.000000 6 H 2.217222 1.162722 3.204948 2.619877 1.842555 7 C 2.470604 1.573318 2.757329 2.761803 2.216357 8 H 2.471495 2.223894 2.535997 2.418261 3.028880 9 C 1.593436 2.502095 2.240773 2.244379 2.807402 10 H 2.227944 2.500087 3.007384 2.968129 2.551724 11 C 2.478250 3.640297 2.802997 2.845033 3.932842 12 H 2.682165 4.082284 2.702293 2.789428 4.500743 13 H 3.499757 4.517931 3.840144 3.865986 4.681788 14 C 3.626073 2.485898 3.873715 3.933876 2.787061 15 H 4.115935 2.732912 4.477718 4.579781 2.709458 16 H 4.468790 3.484722 4.594581 4.620243 3.826885 6 7 8 9 10 6 H 0.000000 7 C 2.240906 0.000000 8 H 2.942825 1.087278 0.000000 9 C 2.788707 3.892266 4.050608 0.000000 10 H 2.483812 4.056113 4.470513 1.071532 0.000000 11 C 3.939917 4.924586 4.912470 1.188833 1.984855 12 H 4.532355 5.121505 4.881525 1.966488 2.948717 13 H 4.678483 5.899331 5.957920 2.021070 2.403364 14 C 2.895739 1.196679 1.985878 4.954230 4.959906 15 H 2.903357 1.991072 2.971867 5.208640 4.989967 16 H 3.882621 2.009771 2.364696 5.896079 5.980329 11 12 13 14 15 11 C 0.000000 12 H 1.074741 0.000000 13 H 1.078075 1.799185 0.000000 14 C 6.037804 6.292678 6.973265 0.000000 15 H 6.360718 6.774356 7.200478 1.084342 0.000000 16 H 6.931836 7.082804 7.906785 1.069174 1.800719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563613 0.469326 0.016784 2 6 0 -0.573239 -0.497512 0.042931 3 1 0 0.557258 1.150413 -0.911918 4 1 0 0.569985 1.184724 0.927176 5 1 0 -0.600559 -1.214352 -0.856070 6 1 0 -0.560598 -1.177927 0.985692 7 6 0 -1.903664 0.342254 0.033387 8 1 0 -1.718697 1.403934 0.177594 9 6 0 1.924925 -0.358829 0.022289 10 1 0 1.752345 -1.412618 0.111312 11 6 0 3.014670 0.110145 -0.054153 12 1 0 3.146989 1.173212 -0.140451 13 1 0 3.943526 -0.436913 -0.039967 14 6 0 -3.020268 -0.075011 -0.072091 15 1 0 -3.221716 -1.135540 -0.174537 16 1 0 -3.904752 0.522828 -0.013714 --------------------------------------------------------------------- Rotational constants (GHZ): 20.0403842 1.3413476 1.2805245 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5291967725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615847099 A.U. after 12 cycles Convg = 0.5038D-08 -V/T = 1.9994 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 -0.063644068 0.010394767 -0.000902950 2 6 0.061263262 -0.004740395 0.003226307 3 1 0.017430707 0.019580195 0.029662820 4 1 0.019395632 0.021982840 -0.030550515 5 1 -0.020456716 -0.018121265 0.027952961 6 1 -0.017732997 -0.022606808 -0.033371278 7 6 -0.225027615 0.057382827 0.026208710 8 1 0.003771186 0.004647511 -0.001572103 9 6 0.245057911 -0.066139411 0.016057996 10 1 0.002200933 0.003996334 0.000497167 11 6 -0.243614090 0.037364886 -0.015628143 12 1 -0.005815961 -0.000288192 -0.000530031 13 1 0.004459989 -0.000282610 -0.000190554 14 6 0.224221208 -0.034018894 -0.016509743 15 1 -0.000700900 -0.003958002 -0.001870709 16 1 -0.000808481 -0.005193783 -0.002479934 ------------------------------------------------------------------- Cartesian Forces: Max 0.245057911 RMS 0.071725131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.248163000 RMS 0.042660316 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 ITU= 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00234 0.00617 0.00677 0.01334 Eigenvalues --- 0.01724 0.02680 0.02681 0.02721 0.03332 Eigenvalues --- 0.04454 0.04554 0.05376 0.05627 0.08880 Eigenvalues --- 0.11818 0.12230 0.12392 0.15360 0.16000 Eigenvalues --- 0.16006 0.16023 0.16394 0.19570 0.21463 Eigenvalues --- 0.21874 0.24278 0.27403 0.28744 0.31222 Eigenvalues --- 0.31581 0.31766 0.31913 0.35028 0.37080 Eigenvalues --- 0.37210 0.37213 0.37230 0.37239 0.38884 Eigenvalues --- 0.53942 1.00565 RFO step: Lambda=-5.83257087D-04 EMin= 2.97067827D-06 Quartic linear search produced a step of -0.96776. Iteration 1 RMS(Cart)= 0.15785645 RMS(Int)= 0.02816864 Iteration 2 RMS(Cart)= 0.04479687 RMS(Int)= 0.00113152 Iteration 3 RMS(Cart)= 0.00149000 RMS(Int)= 0.00056542 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00056542 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82063 0.02113 0.09973 0.00721 0.10694 2.92757 R2 2.17639 -0.03924 -0.12420 0.00480 -0.11940 2.05699 R3 2.18804 -0.04198 -0.13507 0.00676 -0.12832 2.05973 R4 3.01116 -0.02390 -0.14282 -0.00085 -0.14367 2.86749 R5 2.17344 -0.03846 -0.12150 0.00417 -0.11733 2.05611 R6 2.19723 -0.04379 -0.14369 0.00862 -0.13507 2.06215 R7 2.97314 -0.01661 -0.10483 -0.00003 -0.10486 2.86828 R8 2.05466 -0.00612 -0.02043 0.00298 -0.01745 2.03721 R9 2.26139 0.22769 0.22281 0.00011 0.22293 2.48432 R10 2.02490 0.00446 0.00932 0.00189 0.01120 2.03611 R11 2.24657 0.24816 0.23748 0.00035 0.23783 2.48440 R12 2.03097 0.00403 0.00026 0.00099 0.00125 2.03222 R13 2.03727 -0.00222 -0.00912 0.00122 -0.00789 2.02938 R14 2.04911 -0.00314 -0.01777 0.00146 -0.01631 2.03280 R15 2.02045 0.00435 0.00759 0.00070 0.00829 2.02873 A1 1.97467 -0.00922 -0.07788 -0.01251 -0.09112 1.88355 A2 1.97212 -0.00925 -0.07586 -0.01328 -0.08982 1.88230 A3 1.89018 0.02242 0.07199 -0.00202 0.07031 1.96049 A4 1.84281 0.00619 0.03058 0.00041 0.02859 1.87140 A5 1.89110 -0.00535 0.02598 0.01563 0.04174 1.93284 A6 1.88989 -0.00546 0.02583 0.01417 0.04015 1.93003 A7 1.99119 -0.01240 -0.09418 -0.01070 -0.10555 1.88564 A8 1.96598 -0.00880 -0.07044 -0.01439 -0.08552 1.88047 A9 1.87363 0.02681 0.08925 -0.00487 0.08472 1.95834 A10 1.84347 0.00683 0.02910 0.00286 0.02961 1.87308 A11 1.88372 -0.00502 0.03377 0.01407 0.04790 1.93162 A12 1.90335 -0.00821 0.01249 0.01558 0.02828 1.93164 A13 1.95684 0.00199 0.07262 -0.00584 0.06634 2.02318 A14 2.21862 -0.00476 -0.04453 0.01147 -0.03349 2.18514 A15 2.10703 0.00281 -0.02757 -0.00486 -0.03285 2.07418 A16 1.95391 0.00109 0.07615 -0.00541 0.07075 2.02467 A17 2.18691 0.00003 -0.01156 0.00950 -0.00206 2.18485 A18 2.14233 -0.00112 -0.06457 -0.00411 -0.06867 2.07367 A19 2.10391 0.00836 0.02539 0.00732 0.03270 2.13661 A20 2.20031 -0.00810 -0.08008 0.00157 -0.07852 2.12179 A21 1.97894 -0.00025 0.05471 -0.00887 0.04583 2.02477 A22 2.12082 0.00485 0.00739 0.00602 0.01268 2.13349 A23 2.17988 -0.00464 -0.05850 0.00404 -0.05518 2.12470 A24 1.98052 0.00003 0.05289 -0.00845 0.04371 2.02423 D1 1.04376 0.00664 0.06596 0.01792 0.08259 1.12635 D2 -3.13797 -0.00027 -0.00310 0.00276 -0.00033 -3.13830 D3 -1.04252 0.00202 0.02532 0.01018 0.03478 -1.00773 D4 3.13672 0.00118 0.00657 -0.00053 0.00608 -3.14039 D5 -1.04501 -0.00574 -0.06248 -0.01570 -0.07684 -1.12185 D6 1.05044 -0.00345 -0.03406 -0.00827 -0.04173 1.00872 D7 -1.05292 0.00380 0.03678 0.00754 0.04371 -1.00921 D8 1.04854 -0.00312 -0.03227 -0.00762 -0.03921 1.00933 D9 -3.13920 -0.00083 -0.00385 -0.00019 -0.00410 3.13989 D10 -0.06870 0.00000 0.01449 -0.12974 -0.11527 -0.18397 D11 3.07986 -0.00019 0.00659 -0.12687 -0.12020 2.95966 D12 -2.21685 0.00079 0.04821 -0.12282 -0.07452 -2.29137 D13 0.93172 0.00060 0.04031 -0.11995 -0.07946 0.85226 D14 2.07559 -0.00095 -0.01701 -0.13850 -0.15573 1.91987 D15 -1.05903 -0.00113 -0.02491 -0.13563 -0.16066 -1.21969 D16 -0.16641 -0.00065 0.04763 -0.27238 -0.22458 -0.39099 D17 3.01520 -0.00190 -0.00997 -0.29473 -0.30496 2.71023 D18 -2.32016 0.00133 0.08590 -0.26487 -0.17858 -2.49873 D19 0.86145 0.00007 0.02830 -0.28723 -0.25895 0.60249 D20 1.96845 0.00013 0.02521 -0.28358 -0.25828 1.71017 D21 -1.13313 -0.00112 -0.03239 -0.30593 -0.33866 -1.47179 D22 0.00233 -0.00115 -0.00526 -0.01397 -0.01953 -0.01720 D23 3.07204 0.00321 0.08129 0.01503 0.09599 -3.11516 D24 -3.09614 -0.00246 -0.06634 -0.03808 -0.10409 3.08295 D25 -0.02643 0.00190 0.02021 -0.00909 0.01142 -0.01501 D26 -0.00555 0.00002 0.00333 -0.00764 -0.00423 -0.00978 D27 3.12819 0.00052 0.01312 -0.00419 0.00900 3.13719 D28 -3.13945 -0.00019 -0.00529 -0.00448 -0.00984 3.13390 D29 -0.00571 0.00031 0.00450 -0.00103 0.00340 -0.00231 Item Value Threshold Converged? Maximum Force 0.248163 0.000450 NO RMS Force 0.042660 0.000300 NO Maximum Displacement 0.770816 0.001800 NO RMS Displacement 0.188013 0.001200 NO Predicted change in Energy=-5.922383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.398549 0.392802 1.240380 2 6 0 1.943686 0.462288 1.328423 3 1 0 0.138922 -0.156623 0.337283 4 1 0 0.041622 -0.192255 2.087921 5 1 0 2.303317 1.046900 0.484182 6 1 0 2.200728 1.010547 2.236253 7 6 0 2.580332 -0.915547 1.336118 8 1 0 1.945095 -1.726399 1.654201 9 6 0 -0.241006 1.768838 1.234878 10 1 0 0.411685 2.594069 1.467067 11 6 0 -1.505922 2.015222 0.974718 12 1 0 -2.206283 1.236888 0.729398 13 1 0 -1.898969 3.014476 0.990954 14 6 0 3.807507 -1.185459 0.949482 15 1 0 4.470110 -0.426882 0.571763 16 1 0 4.194229 -2.186924 0.955935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549202 0.000000 3 H 1.088512 2.150019 0.000000 4 H 1.089961 2.150142 1.753702 0.000000 5 H 2.151237 1.088048 2.480857 3.036898 0.000000 6 H 2.149702 1.091244 3.036349 2.475979 1.755449 7 C 2.545804 1.517830 2.744836 2.744705 2.157251 8 H 2.655948 2.212800 2.731434 2.482925 3.031246 9 C 1.517411 2.547293 2.158106 2.157185 2.749239 10 H 2.212947 2.628829 2.986154 2.878543 2.634021 11 C 2.515916 3.799540 2.797989 2.916688 3.960880 12 H 2.785451 4.263928 2.756014 2.990170 4.520257 13 H 3.494851 4.625316 3.825723 3.905427 4.667696 14 C 3.767827 2.516445 3.858991 4.057633 2.731761 15 H 4.206725 2.783160 4.345942 4.686714 2.621965 16 H 4.598161 3.496001 4.577158 4.743864 3.775675 6 7 8 9 10 6 H 0.000000 7 C 2.159672 0.000000 8 H 2.809805 1.078046 0.000000 9 C 2.745873 3.895654 4.143856 0.000000 10 H 2.509953 4.127661 4.588334 1.077461 0.000000 11 C 4.042288 5.041576 5.135264 1.314687 2.062689 12 H 4.663002 5.283254 5.183654 2.097808 3.039713 13 H 4.730118 5.968950 6.139432 2.088051 2.396361 14 C 3.009977 1.314648 2.063450 5.019938 5.107282 15 H 3.160194 2.096257 3.039098 5.239802 5.137950 16 H 3.979584 2.089403 2.399639 5.949553 6.117745 11 12 13 14 15 11 C 0.000000 12 H 1.075403 0.000000 13 H 1.073899 1.822820 0.000000 14 C 6.203025 6.487055 7.085552 0.000000 15 H 6.468323 6.882384 7.251472 1.075711 0.000000 16 H 7.081674 7.262257 8.011421 1.073559 1.822484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.623975 0.443127 0.065799 2 6 0 -0.633051 -0.457479 0.159722 3 1 0 0.544998 1.034524 -0.844623 4 1 0 0.600491 1.138090 0.905138 5 1 0 -0.612087 -1.153507 -0.676313 6 1 0 -0.552561 -1.046433 1.074856 7 6 0 -1.918606 0.349435 0.153088 8 1 0 -1.830164 1.379255 0.459408 9 6 0 1.910978 -0.360666 0.074596 10 1 0 1.813692 -1.405585 0.318734 11 6 0 3.106282 0.120319 -0.186751 12 1 0 3.269158 1.151815 -0.443616 13 1 0 3.980993 -0.502111 -0.159899 14 6 0 -3.092700 -0.098850 -0.232715 15 1 0 -3.232382 -1.100514 -0.599200 16 1 0 -3.963403 0.529153 -0.236927 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5008576 1.2791583 1.2350353 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.1031503512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686234816 A.U. after 13 cycles Convg = 0.3678D-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 0.003813062 -0.006816204 -0.000721609 2 6 -0.002910437 0.005635921 0.000572962 3 1 -0.002430474 0.002328873 0.001914147 4 1 -0.001515395 0.002965001 -0.001601882 5 1 0.002631940 -0.002248159 0.002206688 6 1 0.001435089 -0.003351128 -0.001782503 7 6 -0.003557996 0.000633115 -0.002498144 8 1 0.000695701 0.001740750 0.003088858 9 6 0.001646751 -0.000186833 0.000387464 10 1 0.000175035 -0.001005811 0.000760068 11 6 -0.002507442 0.000182279 -0.001415385 12 1 0.000682807 -0.000276773 0.000185870 13 1 0.000189584 -0.000311106 0.000215171 14 6 0.001777215 0.000308678 -0.004346285 15 1 -0.000201692 0.000220537 0.001734270 16 1 0.000076253 0.000180862 0.001300310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006816204 RMS 0.002221922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003310901 RMS 0.001383162 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 12 DE= -8.26D-04 DEPred=-5.92D-03 R= 1.40D-01 Trust test= 1.40D-01 RLast= 7.72D-01 DXMaxT set to 3.31D-01 ITU= 0 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.35902 0.00000 0.00231 0.00671 0.00773 Eigenvalues --- 0.01244 0.02321 0.02679 0.02681 0.02695 Eigenvalues --- 0.04103 0.04189 0.04490 0.05562 0.05681 Eigenvalues --- 0.09137 0.12663 0.12761 0.15281 0.15888 Eigenvalues --- 0.15997 0.16001 0.16175 0.16621 0.20877 Eigenvalues --- 0.21739 0.21995 0.25768 0.27473 0.30403 Eigenvalues --- 0.31381 0.31582 0.31881 0.34652 0.37077 Eigenvalues --- 0.37207 0.37212 0.37230 0.37238 0.38691 Eigenvalues --- 0.53929 0.84354 RFO step: Lambda=-3.59266658D-01 EMin=-3.59016004D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.69D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.32D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.331) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13345408 RMS(Int)= 0.00768196 Iteration 2 RMS(Cart)= 0.00927466 RMS(Int)= 0.00167093 Iteration 3 RMS(Cart)= 0.00005749 RMS(Int)= 0.00167017 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00167017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92757 0.00010 0.00000 0.06830 0.06830 2.99587 R2 2.05699 -0.00218 0.00000 -0.14933 -0.14933 1.90766 R3 2.05973 -0.00234 0.00000 -0.16082 -0.16082 1.89891 R4 2.86749 -0.00153 0.00000 -0.13921 -0.13921 2.72828 R5 2.05611 -0.00205 0.00000 -0.14168 -0.14168 1.91443 R6 2.06215 -0.00283 0.00000 -0.18263 -0.18263 1.87952 R7 2.86828 -0.00331 0.00000 -0.20370 -0.20370 2.66458 R8 2.03721 -0.00081 0.00000 -0.05102 -0.05102 1.98619 R9 2.48432 0.00178 0.00000 0.07113 0.07113 2.55546 R10 2.03611 -0.00050 0.00000 -0.02443 -0.02443 2.01167 R11 2.48440 0.00170 0.00000 0.06829 0.06829 2.55269 R12 2.03222 -0.00029 0.00000 -0.02114 -0.02114 2.01108 R13 2.02938 -0.00036 0.00000 -0.02063 -0.02063 2.00874 R14 2.03280 -0.00058 0.00000 -0.04068 -0.04068 1.99212 R15 2.02873 -0.00013 0.00000 -0.00463 -0.00463 2.02410 A1 1.88355 0.00219 0.00000 0.05470 0.05490 1.93845 A2 1.88230 0.00219 0.00000 0.05564 0.05598 1.93828 A3 1.96049 -0.00050 0.00000 0.04167 0.04242 2.00291 A4 1.87140 -0.00025 0.00000 0.00832 0.00176 1.87316 A5 1.93284 -0.00163 0.00000 -0.07338 -0.07524 1.85760 A6 1.93003 -0.00180 0.00000 -0.08229 -0.08399 1.84604 A7 1.88564 0.00231 0.00000 0.04674 0.04715 1.93279 A8 1.88047 0.00231 0.00000 0.06336 0.06439 1.94485 A9 1.95834 -0.00059 0.00000 0.05632 0.05687 2.01521 A10 1.87308 -0.00029 0.00000 -0.00101 -0.00787 1.86521 A11 1.93162 -0.00166 0.00000 -0.06561 -0.06812 1.86350 A12 1.93164 -0.00189 0.00000 -0.09597 -0.09833 1.83330 A13 2.02318 -0.00028 0.00000 0.07640 0.07629 2.09947 A14 2.18514 -0.00154 0.00000 -0.13517 -0.13528 2.04985 A15 2.07418 0.00187 0.00000 0.05975 0.05964 2.13382 A16 2.02467 -0.00010 0.00000 0.09362 0.09362 2.11828 A17 2.18485 -0.00154 0.00000 -0.10476 -0.10476 2.08010 A18 2.07367 0.00164 0.00000 0.01114 0.01114 2.08480 A19 2.13661 -0.00087 0.00000 -0.04948 -0.04948 2.08713 A20 2.12179 0.00032 0.00000 -0.07048 -0.07048 2.05131 A21 2.02477 0.00055 0.00000 0.11998 0.11998 2.14475 A22 2.13349 -0.00045 0.00000 -0.04382 -0.04443 2.08906 A23 2.12470 -0.00007 0.00000 -0.07263 -0.07325 2.05146 A24 2.02423 0.00060 0.00000 0.11876 0.11814 2.14237 D1 1.12635 -0.00191 0.00000 -0.05484 -0.05499 1.07136 D2 -3.13830 0.00013 0.00000 0.00051 0.00019 -3.13811 D3 -1.00773 -0.00104 0.00000 -0.04076 -0.04095 -1.04868 D4 -3.14039 0.00004 0.00000 0.01135 0.01169 -3.12869 D5 -1.12185 0.00207 0.00000 0.06670 0.06687 -1.05498 D6 1.00872 0.00091 0.00000 0.02544 0.02573 1.03445 D7 -1.00921 -0.00104 0.00000 -0.02714 -0.02711 -1.03633 D8 1.00933 0.00099 0.00000 0.02821 0.02806 1.03739 D9 3.13989 -0.00017 0.00000 -0.01306 -0.01308 3.12682 D10 -0.18397 -0.00045 0.00000 -0.01417 -0.01415 -0.19812 D11 2.95966 -0.00034 0.00000 -0.01493 -0.01492 2.94474 D12 -2.29137 -0.00176 0.00000 -0.06112 -0.05834 -2.34971 D13 0.85226 -0.00164 0.00000 -0.06188 -0.05911 0.79315 D14 1.91987 0.00075 0.00000 0.02764 0.02485 1.94472 D15 -1.21969 0.00086 0.00000 0.02688 0.02408 -1.19560 D16 -0.39099 -0.00141 0.00000 -0.04016 -0.03992 -0.43091 D17 2.71023 0.00000 0.00000 -0.00938 -0.00909 2.70115 D18 -2.49873 -0.00281 0.00000 -0.09238 -0.08913 -2.58786 D19 0.60249 -0.00139 0.00000 -0.06159 -0.05830 0.54420 D20 1.71017 -0.00018 0.00000 0.01207 0.00851 1.71868 D21 -1.47179 0.00124 0.00000 0.04286 0.03935 -1.43244 D22 -0.01720 0.00065 0.00000 0.03393 0.03396 0.01676 D23 -3.11516 -0.00178 0.00000 -0.03502 -0.03498 3.13305 D24 3.08295 0.00205 0.00000 0.06571 0.06567 -3.13457 D25 -0.01501 -0.00038 0.00000 -0.00323 -0.00326 -0.01828 D26 -0.00978 -0.00001 0.00000 0.00282 0.00281 -0.00697 D27 3.13719 -0.00023 0.00000 -0.00179 -0.00180 3.13539 D28 3.13390 0.00011 0.00000 0.00196 0.00196 3.13586 D29 -0.00231 -0.00011 0.00000 -0.00265 -0.00264 -0.00496 Item Value Threshold Converged? Maximum Force 0.003311 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.390611 0.001800 NO RMS Displacement 0.134360 0.001200 NO Predicted change in Energy=-7.004251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376461 0.438898 1.251245 2 6 0 1.957933 0.365287 1.334003 3 1 0 0.035624 -0.010505 0.414024 4 1 0 -0.048060 -0.026020 2.034426 5 1 0 2.381031 0.845698 0.548818 6 1 0 2.299500 0.803845 2.158761 7 6 0 2.503882 -0.934550 1.357822 8 1 0 1.930227 -1.744227 1.704295 9 6 0 -0.167177 1.776372 1.247088 10 1 0 0.438868 2.621580 1.474154 11 6 0 -1.472644 1.955767 0.949939 12 1 0 -2.079221 1.112806 0.717483 13 1 0 -1.846671 2.950718 0.960197 14 6 0 3.771293 -1.086574 0.911454 15 1 0 4.312274 -0.245133 0.578856 16 1 0 4.190281 -2.072020 0.936390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585346 0.000000 3 H 1.009491 2.163990 0.000000 4 H 1.004858 2.160492 1.622635 0.000000 5 H 2.162681 1.013075 2.500437 2.977819 0.000000 6 H 2.157509 0.994598 2.971936 2.493025 1.612549 7 C 2.534490 1.410037 2.799448 2.792065 1.959301 8 H 2.717624 2.141946 2.874041 2.640993 2.871595 9 C 1.443743 2.552412 1.981932 1.970459 2.801267 10 H 2.194922 2.723611 2.866070 2.749689 2.789624 11 C 2.410574 3.800789 2.535411 2.670774 4.030381 12 H 2.601812 4.151806 2.413811 2.675234 4.471425 13 H 3.366937 4.615106 3.551083 3.640047 4.740655 14 C 3.737299 2.361085 3.919258 4.119866 2.407905 15 H 4.051004 2.546720 4.286252 4.602088 2.218223 16 H 4.577015 3.328954 4.667320 4.832735 3.454949 6 7 8 9 10 6 H 0.000000 7 C 1.924914 0.000000 8 H 2.614492 1.051047 0.000000 9 C 2.803828 3.807350 4.123440 0.000000 10 H 2.689757 4.113864 4.619241 1.064531 0.000000 11 C 4.125196 4.932856 5.083163 1.350824 2.090930 12 H 4.620166 5.060289 5.021166 2.092060 3.031456 13 H 4.820410 5.846429 6.071339 2.069323 2.365624 14 C 2.701043 1.352289 2.109651 4.880641 5.017179 15 H 2.765450 2.086233 3.031179 4.959687 4.901314 16 H 3.652374 2.077350 2.409350 5.821863 6.032591 11 12 13 14 15 11 C 0.000000 12 H 1.064216 0.000000 13 H 1.062981 1.868398 0.000000 14 C 6.062689 6.253272 6.918354 0.000000 15 H 6.200561 6.535628 6.949209 1.054185 0.000000 16 H 6.949243 7.035459 7.853232 1.071110 1.865537 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.670391 0.411620 0.066615 2 6 0 -0.700588 -0.376838 0.176496 3 1 0 0.718514 0.937615 -0.793668 4 1 0 0.772628 1.065153 0.823043 5 1 0 -0.793248 -1.042710 -0.581362 6 1 0 -0.755123 -0.894642 1.023922 7 6 0 -1.862340 0.422086 0.160445 8 1 0 -1.818723 1.427271 0.464417 9 6 0 1.850435 -0.419347 0.103807 10 1 0 1.795952 -1.447357 0.374832 11 6 0 3.047353 0.121994 -0.210935 12 1 0 3.103523 1.148171 -0.487267 13 1 0 3.899556 -0.512002 -0.169353 14 6 0 -3.008810 -0.153521 -0.267304 15 1 0 -3.007841 -1.167174 -0.556808 16 1 0 -3.893885 0.449714 -0.272505 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6688931 1.3355704 1.2888283 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6957107177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.639060565 A.U. after 13 cycles Convg = 0.2660D-08 -V/T = 1.9982 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 0.079758045 0.024916412 0.002970594 2 6 -0.091685739 -0.002076851 -0.015871408 3 1 -0.012157857 -0.036850552 -0.055400490 4 1 -0.019431120 -0.041792547 0.058898769 5 1 0.015440693 0.037436551 -0.048862798 6 1 0.014113487 0.048649471 0.072856677 7 6 0.076588684 -0.048275560 -0.033194705 8 1 -0.006381865 -0.016462679 0.007246348 9 6 -0.063824187 0.039091432 -0.015936166 10 1 0.005542618 0.005124183 0.002903154 11 6 0.056454805 0.008696717 0.013981227 12 1 -0.010243176 -0.000366731 -0.002998197 13 1 -0.013558674 0.002752091 -0.002366758 14 6 -0.054635870 -0.030391107 0.027235224 15 1 0.012737069 0.006406013 -0.008035150 16 1 0.011283089 0.003143159 -0.003426322 ------------------------------------------------------------------- Cartesian Forces: Max 0.091685739 RMS 0.035981284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.094049067 RMS 0.024730575 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 12 ITU= 0 0 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00230 0.00671 0.00740 0.01192 Eigenvalues --- 0.02280 0.02679 0.02681 0.02693 0.03809 Eigenvalues --- 0.03928 0.04451 0.05272 0.05526 0.09834 Eigenvalues --- 0.12976 0.13045 0.13368 0.15336 0.15992 Eigenvalues --- 0.16000 0.16029 0.16191 0.20531 0.21684 Eigenvalues --- 0.22010 0.24909 0.27329 0.30356 0.31379 Eigenvalues --- 0.31581 0.31881 0.34097 0.37075 0.37196 Eigenvalues --- 0.37212 0.37230 0.37237 0.38175 0.45611 Eigenvalues --- 0.53931 0.84401 RFO step: Lambda=-4.40797667D-03 EMin= 6.53422342D-07 Quartic linear search produced a step of -0.93878. Iteration 1 RMS(Cart)= 0.13140945 RMS(Int)= 0.01443961 Iteration 2 RMS(Cart)= 0.01587061 RMS(Int)= 0.00206425 Iteration 3 RMS(Cart)= 0.00026449 RMS(Int)= 0.00204762 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00204762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99587 -0.02252 -0.06412 -0.04136 -0.10548 2.89039 R2 1.90766 0.06646 0.14019 0.01457 0.15475 2.06241 R3 1.89891 0.07345 0.15098 0.01796 0.16894 2.06785 R4 2.72828 0.06089 0.13069 0.05240 0.18309 2.91137 R5 1.91443 0.06207 0.13301 0.01551 0.14851 2.06295 R6 1.87952 0.08671 0.17145 0.01837 0.18983 2.06934 R7 2.66458 0.09405 0.19123 0.00100 0.19223 2.85681 R8 1.98619 0.01855 0.04790 -0.00111 0.04679 2.03298 R9 2.55546 -0.03156 -0.06678 -0.01866 -0.08543 2.47002 R10 2.01167 0.00784 0.02294 -0.00855 0.01439 2.02607 R11 2.55269 -0.03198 -0.06411 -0.02026 -0.08437 2.46831 R12 2.01108 0.00678 0.01985 0.00058 0.02043 2.03150 R13 2.00874 0.00732 0.01937 -0.00034 0.01903 2.02777 R14 1.99212 0.01418 0.03819 0.00080 0.03899 2.03111 R15 2.02410 0.00144 0.00435 -0.00199 0.00236 2.02646 A1 1.93845 -0.00606 -0.05154 0.07356 0.02187 1.96032 A2 1.93828 -0.00661 -0.05255 0.07200 0.01936 1.95764 A3 2.00291 -0.00855 -0.03983 -0.01193 -0.05225 1.95066 A4 1.87316 0.00163 -0.00166 -0.03124 -0.02699 1.84617 A5 1.85760 0.01032 0.07063 -0.05786 0.01471 1.87231 A6 1.84604 0.01112 0.07885 -0.05635 0.02430 1.87034 A7 1.93279 -0.00544 -0.04427 0.08528 0.04011 1.97289 A8 1.94485 -0.00928 -0.06045 0.07314 0.01220 1.95705 A9 2.01521 -0.01115 -0.05338 -0.02592 -0.07956 1.93564 A10 1.86521 0.00169 0.00739 -0.03126 -0.01797 1.84724 A11 1.86350 0.01149 0.06395 -0.06359 0.00327 1.86677 A12 1.83330 0.01506 0.09231 -0.04963 0.04501 1.87832 A13 2.09947 -0.01303 -0.07162 -0.05021 -0.12558 1.97389 A14 2.04985 0.03408 0.12700 0.00040 0.12321 2.17307 A15 2.13382 -0.02103 -0.05599 0.05158 -0.00932 2.12450 A16 2.11828 -0.01296 -0.08789 -0.04104 -0.12903 1.98925 A17 2.08010 0.02254 0.09834 -0.02054 0.07766 2.15776 A18 2.08480 -0.00958 -0.01046 0.06155 0.05092 2.13572 A19 2.08713 0.00303 0.04645 -0.01470 0.03173 2.11886 A20 2.05131 0.01049 0.06617 0.03424 0.10038 2.15169 A21 2.14475 -0.01353 -0.11263 -0.01953 -0.13218 2.01256 A22 2.08906 0.00234 0.04171 -0.00483 0.03629 2.12535 A23 2.05146 0.01104 0.06876 0.02059 0.08877 2.14022 A24 2.14237 -0.01336 -0.11091 -0.01960 -0.13110 2.01127 D1 1.07136 0.00643 0.05162 -0.06299 -0.01157 1.05980 D2 -3.13811 -0.00104 -0.00017 0.00117 0.00121 -3.13690 D3 -1.04868 0.00365 0.03845 -0.02676 0.01211 -1.03658 D4 -3.12869 0.00014 -0.01098 -0.00646 -0.01799 3.13650 D5 -1.05498 -0.00734 -0.06277 0.05770 -0.00522 -1.06020 D6 1.03445 -0.00264 -0.02416 0.02977 0.00568 1.04013 D7 -1.03633 0.00366 0.02545 -0.03450 -0.00933 -1.04566 D8 1.03739 -0.00382 -0.02634 0.02966 0.00344 1.04083 D9 3.12682 0.00088 0.01228 0.00173 0.01434 3.14116 D10 -0.19812 -0.00076 0.01328 -0.12325 -0.10925 -0.30737 D11 2.94474 -0.00033 0.01400 -0.09240 -0.07897 2.86578 D12 -2.34971 0.00492 0.05477 -0.16658 -0.11368 -2.46338 D13 0.79315 0.00535 0.05549 -0.13573 -0.08339 0.70976 D14 1.94472 -0.00645 -0.02333 -0.08051 -0.10077 1.84395 D15 -1.19560 -0.00602 -0.02261 -0.04966 -0.07049 -1.26609 D16 -0.43091 -0.00105 0.03748 -0.27356 -0.23333 -0.66424 D17 2.70115 0.00036 0.00853 -0.06829 -0.06171 2.63944 D18 -2.58786 0.00470 0.08368 -0.31766 -0.23486 -2.82272 D19 0.54420 0.00612 0.05473 -0.11239 -0.06323 0.48096 D20 1.71868 -0.00873 -0.00799 -0.23361 -0.23643 1.48225 D21 -1.43244 -0.00731 -0.03694 -0.02834 -0.06480 -1.49725 D22 0.01676 -0.00276 -0.03188 -0.01520 -0.05008 -0.03332 D23 3.13305 -0.00174 0.03284 -0.18122 -0.15133 2.98172 D24 -3.13457 -0.00125 -0.06165 0.19379 0.13508 -2.99949 D25 -0.01828 -0.00023 0.00306 0.02777 0.03383 0.01555 D26 -0.00697 -0.00062 -0.00264 -0.01353 -0.01705 -0.02403 D27 3.13539 -0.00076 0.00169 -0.03160 -0.03080 3.10459 D28 3.13586 -0.00019 -0.00184 0.01679 0.01584 -3.13148 D29 -0.00496 -0.00033 0.00248 -0.00128 0.00209 -0.00287 Item Value Threshold Converged? Maximum Force 0.094049 0.000450 NO RMS Force 0.024731 0.000300 NO Maximum Displacement 0.347055 0.001800 NO RMS Displacement 0.134608 0.001200 NO Predicted change in Energy=-6.775477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.412612 0.382742 1.252504 2 6 0 1.937506 0.464415 1.339000 3 1 0 0.075264 -0.116878 0.342729 4 1 0 -0.018010 -0.186658 2.081808 5 1 0 2.382704 1.025529 0.515176 6 1 0 2.272680 0.961989 2.255085 7 6 0 2.553771 -0.915846 1.316213 8 1 0 1.982372 -1.642266 1.866830 9 6 0 -0.236474 1.779787 1.274809 10 1 0 0.409144 2.554377 1.639071 11 6 0 -1.472481 2.008944 0.920029 12 1 0 -2.109154 1.218631 0.565446 13 1 0 -1.928980 2.978819 0.968885 14 6 0 3.744425 -1.187575 0.850418 15 1 0 4.368212 -0.428787 0.414110 16 1 0 4.210009 -2.145282 0.976838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529527 0.000000 3 H 1.091382 2.190526 0.000000 4 H 1.094257 2.190824 1.742976 0.000000 5 H 2.199565 1.091666 2.580525 3.112421 0.000000 6 H 2.191015 1.095050 3.106396 2.568400 1.744542 7 C 2.504985 1.511761 2.780111 2.780632 2.107097 8 H 2.634806 2.172263 2.878671 2.483252 3.017344 9 C 1.540631 2.541754 2.136186 2.136792 2.829495 10 H 2.205775 2.606506 2.987906 2.809226 2.737783 11 C 2.511703 3.766845 2.692195 2.878521 3.999183 12 H 2.744096 4.188399 2.569994 2.940590 4.496288 13 H 3.507578 4.626978 3.740642 3.861430 4.755188 14 C 3.705205 2.496545 3.855759 4.083390 2.620019 15 H 4.124106 2.749829 4.304856 4.698807 2.463228 16 H 4.570242 3.479360 4.648938 4.788874 3.688660 6 7 8 9 10 6 H 0.000000 7 C 2.118196 0.000000 8 H 2.648993 1.075808 0.000000 9 C 2.815242 3.879899 4.121191 0.000000 10 H 2.527437 4.092201 4.487620 1.072148 0.000000 11 C 4.111535 4.992201 5.115054 1.306176 2.086872 12 H 4.703320 5.182906 5.159352 2.079669 3.046099 13 H 4.834859 5.948454 6.120409 2.096626 2.469033 14 C 2.959687 1.307080 2.084386 4.983262 5.074276 15 H 3.116841 2.084037 3.045515 5.178970 5.106272 16 H 3.878439 2.090409 2.451015 5.938532 6.080454 11 12 13 14 15 11 C 0.000000 12 H 1.075024 0.000000 13 H 1.073049 1.814797 0.000000 14 C 6.118716 6.335252 7.039914 0.000000 15 H 6.349188 6.685294 7.181516 1.074819 0.000000 16 H 7.039283 7.170563 7.996477 1.072358 1.813297 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601734 0.441789 0.094396 2 6 0 -0.627758 -0.464224 0.177731 3 1 0 0.608133 1.049394 -0.812185 4 1 0 0.650086 1.149724 0.927395 5 1 0 -0.692833 -1.173265 -0.649770 6 1 0 -0.633455 -1.068958 1.090638 7 6 0 -1.900723 0.351068 0.160952 8 1 0 -1.821303 1.269006 0.716330 9 6 0 1.911345 -0.369505 0.110666 10 1 0 1.797562 -1.373296 0.469772 11 6 0 3.069712 0.119527 -0.243070 12 1 0 3.167399 1.131496 -0.592432 13 1 0 3.983847 -0.440647 -0.198394 14 6 0 -3.045651 -0.073139 -0.305573 15 1 0 -3.150930 -1.047499 -0.746905 16 1 0 -3.960465 0.470950 -0.175056 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5451163 1.3007825 1.2619766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9248671799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683371678 A.U. after 13 cycles Convg = 0.3525D-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 -0.021155584 0.016269589 -0.003206509 2 6 0.014711182 -0.006191162 -0.006654855 3 1 0.008416898 -0.000269222 0.002462873 4 1 0.009490246 0.001378152 -0.001011017 5 1 -0.009993877 0.002151879 0.001583462 6 1 -0.008911607 -0.001961581 -0.001895159 7 6 -0.005717474 0.004734403 0.017719458 8 1 0.001558919 -0.006350936 -0.004669165 9 6 0.015356277 -0.014438119 0.004835803 10 1 -0.002296689 0.005605272 0.000530950 11 6 -0.012422285 0.003556093 -0.003491685 12 1 -0.000063965 -0.000467223 -0.000655407 13 1 0.002078533 0.001270120 0.000292105 14 6 0.013512919 -0.002514824 0.001461908 15 1 -0.002012969 -0.000108641 -0.004436157 16 1 -0.002550523 -0.002663800 -0.002866605 ------------------------------------------------------------------- Cartesian Forces: Max 0.021155584 RMS 0.007563819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011660435 RMS 0.004328230 Search for a local minimum. Step number 14 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 13 14 12 DE= 2.86D-03 DEPred=-6.78D-03 R=-4.23D-01 Trust test=-4.23D-01 RLast= 6.94D-01 DXMaxT set to 1.65D-01 ITU= -1 0 0 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.69625. Iteration 1 RMS(Cart)= 0.07287522 RMS(Int)= 0.00473089 Iteration 2 RMS(Cart)= 0.00520152 RMS(Int)= 0.00050356 Iteration 3 RMS(Cart)= 0.00002678 RMS(Int)= 0.00050286 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89039 -0.00008 0.02589 0.00000 0.02589 2.91627 R2 2.06241 -0.00453 -0.00378 0.00000 -0.00378 2.05864 R3 2.06785 -0.00522 -0.00565 0.00000 -0.00565 2.06219 R4 2.91137 -0.00515 -0.03055 0.00000 -0.03055 2.88082 R5 2.06295 -0.00416 -0.00476 0.00000 -0.00476 2.05819 R6 2.06934 -0.00520 -0.00501 0.00000 -0.00501 2.06434 R7 2.85681 0.00815 0.00798 0.00000 0.00798 2.86480 R8 2.03298 0.00107 0.00294 0.00000 0.00294 2.03593 R9 2.47002 0.01133 0.00996 0.00000 0.00996 2.47998 R10 2.02607 0.00285 0.00699 0.00000 0.00699 2.03306 R11 2.46831 0.01166 0.01120 0.00000 0.01120 2.47951 R12 2.03150 0.00060 0.00050 0.00000 0.00050 2.03200 R13 2.02777 0.00028 0.00112 0.00000 0.00112 2.02889 R14 2.03111 0.00056 0.00117 0.00000 0.00117 2.03229 R15 2.02646 0.00093 0.00158 0.00000 0.00158 2.02804 A1 1.96032 -0.00669 -0.05345 0.00000 -0.05321 1.90711 A2 1.95764 -0.00640 -0.05245 0.00000 -0.05221 1.90543 A3 1.95066 0.00480 0.00684 0.00000 0.00660 1.95726 A4 1.84617 0.00384 0.01756 0.00000 0.01902 1.86519 A5 1.87231 0.00298 0.04215 0.00000 0.04224 1.91454 A6 1.87034 0.00209 0.04156 0.00000 0.04165 1.91199 A7 1.97289 -0.00912 -0.06075 0.00000 -0.06040 1.91249 A8 1.95705 -0.00629 -0.05332 0.00000 -0.05297 1.90409 A9 1.93564 0.00791 0.01580 0.00000 0.01552 1.95116 A10 1.84724 0.00435 0.01799 0.00000 0.01959 1.86683 A11 1.86677 0.00386 0.04515 0.00000 0.04512 1.91189 A12 1.87832 -0.00015 0.03712 0.00000 0.03712 1.91544 A13 1.97389 0.00568 0.03432 0.00000 0.03558 2.00947 A14 2.17307 0.00176 0.00840 0.00000 0.00968 2.18275 A15 2.12450 -0.00679 -0.03504 0.00000 -0.03374 2.09076 A16 1.98925 0.00395 0.02466 0.00000 0.02468 2.01394 A17 2.15776 0.00296 0.01886 0.00000 0.01889 2.17665 A18 2.13572 -0.00689 -0.04321 0.00000 -0.04318 2.09255 A19 2.11886 0.00135 0.01236 0.00000 0.01237 2.13123 A20 2.15169 -0.00307 -0.02082 0.00000 -0.02081 2.13088 A21 2.01256 0.00172 0.00850 0.00000 0.00851 2.02107 A22 2.12535 0.00042 0.00567 0.00000 0.00648 2.13183 A23 2.14022 -0.00134 -0.01081 0.00000 -0.01000 2.13023 A24 2.01127 0.00168 0.00902 0.00000 0.00983 2.02110 D1 1.05980 0.00542 0.04634 0.00000 0.04699 1.10679 D2 -3.13690 0.00007 -0.00097 0.00000 -0.00105 -3.13796 D3 -1.03658 0.00108 0.02008 0.00000 0.02035 -1.01623 D4 3.13650 0.00127 0.00438 0.00000 0.00448 3.14098 D5 -1.06020 -0.00408 -0.04293 0.00000 -0.04357 -1.10376 D6 1.04013 -0.00306 -0.02187 0.00000 -0.02216 1.01797 D7 -1.04566 0.00286 0.02537 0.00000 0.02575 -1.01991 D8 1.04083 -0.00248 -0.02194 0.00000 -0.02230 1.01854 D9 3.14116 -0.00147 -0.00088 0.00000 -0.00089 3.14027 D10 -0.30737 -0.00029 0.08592 0.00000 0.08585 -0.22152 D11 2.86578 -0.00080 0.06537 0.00000 0.06544 2.93122 D12 -2.46338 0.00297 0.11977 0.00000 0.11942 -2.34397 D13 0.70976 0.00246 0.09921 0.00000 0.09901 0.80877 D14 1.84395 -0.00382 0.05286 0.00000 0.05306 1.89701 D15 -1.26609 -0.00433 0.03231 0.00000 0.03265 -1.23343 D16 -0.66424 0.00074 0.19025 0.00000 0.18976 -0.47449 D17 2.63944 -0.00309 0.04929 0.00000 0.04976 2.68921 D18 -2.82272 0.00456 0.22558 0.00000 0.22488 -2.59785 D19 0.48096 0.00073 0.08462 0.00000 0.08488 0.56585 D20 1.48225 -0.00221 0.15868 0.00000 0.15843 1.64068 D21 -1.49725 -0.00604 0.01772 0.00000 0.01843 -1.47881 D22 -0.03332 -0.00140 0.01122 0.00000 0.01191 -0.02141 D23 2.98172 0.00627 0.12971 0.00000 0.13040 3.11212 D24 -2.99949 -0.00673 -0.13977 0.00000 -0.14046 -3.13994 D25 0.01555 0.00095 -0.02128 0.00000 -0.02197 -0.00642 D26 -0.02403 -0.00005 0.00992 0.00000 0.01002 -0.01401 D27 3.10459 0.00088 0.02270 0.00000 0.02280 3.12739 D28 -3.13148 -0.00082 -0.01239 0.00000 -0.01250 3.13920 D29 -0.00287 0.00012 0.00039 0.00000 0.00028 -0.00258 Item Value Threshold Converged? Maximum Force 0.011660 0.000450 NO RMS Force 0.004328 0.000300 NO Maximum Displacement 0.278974 0.001800 NO RMS Displacement 0.073237 0.001200 NO Predicted change in Energy=-6.782961D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403310 0.390455 1.243591 2 6 0 1.942297 0.463945 1.331125 3 1 0 0.119856 -0.143659 0.337428 4 1 0 0.023792 -0.190815 2.085585 5 1 0 2.328306 1.042508 0.492971 6 1 0 2.223392 0.996691 2.242446 7 6 0 2.572647 -0.914775 1.328712 8 1 0 1.950618 -1.703010 1.719203 9 6 0 -0.239100 1.772948 1.247315 10 1 0 0.412952 2.583874 1.520583 11 6 0 -1.496261 2.013482 0.958702 12 1 0 -2.178422 1.230676 0.679210 13 1 0 -1.908460 3.004440 0.986975 14 6 0 3.789191 -1.186810 0.918496 15 1 0 4.442681 -0.429423 0.523671 16 1 0 4.196803 -2.178588 0.962941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543226 0.000000 3 H 1.089384 2.162848 0.000000 4 H 1.091266 2.163003 1.751429 0.000000 5 H 2.166614 1.089147 2.511660 3.060766 0.000000 6 H 2.162853 1.092400 3.058490 2.504599 1.753217 7 C 2.533159 1.515986 2.755621 2.755655 2.142224 8 H 2.646312 2.201447 2.773548 2.476617 3.030539 9 C 1.524464 2.545389 2.151773 2.151319 2.773833 10 H 2.210861 2.620857 2.987507 2.858246 2.664654 11 C 2.514706 3.789914 2.766058 2.905056 3.973287 12 H 2.773056 4.241839 2.699573 2.974604 4.514498 13 H 3.499007 4.626109 3.800856 3.892325 4.695040 14 C 3.749353 2.511229 3.858733 4.065997 2.699096 15 H 4.184137 2.775249 4.336261 4.692876 2.576452 16 H 4.590135 3.493041 4.599315 4.756637 3.753347 6 7 8 9 10 6 H 0.000000 7 C 2.147229 0.000000 8 H 2.763435 1.077366 0.000000 9 C 2.767079 3.890552 4.135194 0.000000 10 H 2.513549 4.116023 4.558645 1.075847 0.000000 11 C 4.064196 5.026690 5.125588 1.312101 2.070302 12 H 4.677010 5.253329 5.170790 2.092313 3.042084 13 H 4.762297 5.962998 6.130965 2.090721 2.418794 14 C 2.995371 1.312349 2.070735 5.009533 5.097015 15 H 3.148528 2.093008 3.043304 5.224286 5.129572 16 H 3.951440 2.090190 2.417324 5.947498 6.108154 11 12 13 14 15 11 C 0.000000 12 H 1.075288 0.000000 13 H 1.073641 1.820395 0.000000 14 C 6.178956 6.443129 7.073507 0.000000 15 H 6.436464 6.827820 7.234850 1.075440 0.000000 16 H 7.069968 7.235128 8.008657 1.073194 1.820163 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.617193 0.442437 0.073897 2 6 0 -0.631210 -0.460157 0.165329 3 1 0 0.564151 1.038248 -0.836572 4 1 0 0.615380 1.142519 0.911000 5 1 0 -0.636319 -1.161497 -0.667940 6 1 0 -0.576952 -1.053496 1.080940 7 6 0 -1.912962 0.349297 0.154744 8 1 0 -1.824059 1.352109 0.538388 9 6 0 1.911102 -0.363571 0.085792 10 1 0 1.808181 -1.397145 0.366114 11 6 0 3.095697 0.120591 -0.203916 12 1 0 3.239216 1.147047 -0.490332 13 1 0 3.982695 -0.483370 -0.169680 14 6 0 -3.079420 -0.091179 -0.254667 15 1 0 -3.211524 -1.085403 -0.642789 16 1 0 -3.963167 0.516487 -0.216202 --------------------------------------------------------------------- Rotational constants (GHZ): 19.2179980 1.2854800 1.2426651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3345187412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686906932 A.U. after 11 cycles Convg = 0.9563D-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 -0.003561779 0.000292527 -0.001612007 2 6 0.002510102 0.001997092 -0.001575881 3 1 0.000894811 0.001623565 0.002273836 4 1 0.001892482 0.002576651 -0.001565399 5 1 -0.001278882 -0.001085200 0.002233039 6 1 -0.001793320 -0.002977764 -0.001972028 7 6 -0.004642686 0.001528750 0.003688772 8 1 0.001353483 -0.000369752 0.000532737 9 6 0.005875885 -0.004609451 0.001711241 10 1 -0.000675005 0.000979257 0.000611561 11 6 -0.005445424 0.001239100 -0.001883237 12 1 0.000450526 -0.000346686 -0.000053722 13 1 0.000794304 0.000147963 0.000181596 14 6 0.005128706 -0.000718907 -0.002373857 15 1 -0.000765679 0.000200240 -0.000165731 16 1 -0.000737525 -0.000477384 -0.000030919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005875885 RMS 0.002250288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004601545 RMS 0.001316823 Search for a local minimum. Step number 15 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 13 14 12 15 ITU= 0 -1 0 0 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00232 0.00671 0.01261 0.01578 Eigenvalues --- 0.02678 0.02681 0.02693 0.03183 0.04153 Eigenvalues --- 0.04198 0.05473 0.05522 0.08724 0.09198 Eigenvalues --- 0.12727 0.12773 0.13597 0.15591 0.15991 Eigenvalues --- 0.16000 0.16028 0.16188 0.20569 0.21673 Eigenvalues --- 0.21991 0.25266 0.27365 0.31122 0.31514 Eigenvalues --- 0.31609 0.31881 0.35492 0.37084 0.37200 Eigenvalues --- 0.37229 0.37232 0.37242 0.38345 0.45414 Eigenvalues --- 0.53931 0.85451 RFO step: Lambda=-2.37149071D-03 EMin= 3.57448361D-07 Quartic linear search produced a step of 0.00065. Iteration 1 RMS(Cart)= 0.15123483 RMS(Int)= 0.04201819 Iteration 2 RMS(Cart)= 0.06855644 RMS(Int)= 0.00228210 Iteration 3 RMS(Cart)= 0.00319496 RMS(Int)= 0.00000813 Iteration 4 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000701 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91627 -0.00030 -0.00001 0.00606 0.00605 2.92232 R2 2.05864 -0.00292 0.00000 -0.01046 -0.01046 2.04818 R3 2.06219 -0.00324 0.00000 -0.00943 -0.00943 2.05277 R4 2.88082 -0.00277 0.00001 -0.01160 -0.01159 2.86923 R5 2.05819 -0.00275 0.00000 -0.00999 -0.00999 2.04820 R6 2.06434 -0.00356 0.00000 -0.00973 -0.00973 2.05461 R7 2.86480 -0.00001 0.00000 -0.01319 -0.01319 2.85161 R8 2.03593 -0.00032 0.00000 -0.00105 -0.00105 2.03488 R9 2.47998 0.00437 0.00000 0.00665 0.00665 2.48663 R10 2.03306 0.00048 0.00000 0.00038 0.00038 2.03344 R11 2.47951 0.00460 0.00000 0.00586 0.00586 2.48537 R12 2.03200 -0.00002 0.00000 -0.00039 -0.00039 2.03161 R13 2.02889 -0.00016 0.00000 -0.00054 -0.00054 2.02835 R14 2.03229 -0.00026 0.00000 -0.00188 -0.00188 2.03040 R15 2.02804 0.00016 0.00000 0.00059 0.00059 2.02864 A1 1.90711 -0.00070 0.00002 -0.00205 -0.00204 1.90507 A2 1.90543 -0.00061 0.00002 -0.00379 -0.00378 1.90165 A3 1.95726 0.00144 0.00000 -0.00054 -0.00054 1.95672 A4 1.86519 0.00073 0.00000 0.00084 0.00083 1.86602 A5 1.91454 -0.00026 -0.00001 0.00599 0.00598 1.92052 A6 1.91199 -0.00063 -0.00001 -0.00043 -0.00045 1.91154 A7 1.91249 -0.00140 0.00002 -0.00173 -0.00170 1.91079 A8 1.90409 -0.00056 0.00002 -0.00443 -0.00443 1.89965 A9 1.95116 0.00233 0.00000 -0.00337 -0.00339 1.94778 A10 1.86683 0.00082 0.00000 0.00536 0.00535 1.87218 A11 1.91189 0.00003 -0.00001 0.00658 0.00656 1.91845 A12 1.91544 -0.00129 -0.00001 -0.00206 -0.00210 1.91334 A13 2.00947 0.00156 -0.00001 -0.00739 -0.00740 2.00207 A14 2.18275 -0.00079 0.00000 0.00483 0.00483 2.18758 A15 2.09076 -0.00076 0.00001 0.00254 0.00255 2.09331 A16 2.01394 0.00119 -0.00001 -0.00613 -0.00614 2.00779 A17 2.17665 -0.00020 -0.00001 0.00251 0.00250 2.17915 A18 2.09255 -0.00098 0.00001 0.00359 0.00360 2.09614 A19 2.13123 -0.00021 0.00000 0.00258 0.00258 2.13381 A20 2.13088 -0.00072 0.00001 0.00485 0.00485 2.13573 A21 2.02107 0.00093 0.00000 -0.00743 -0.00743 2.01364 A22 2.13183 -0.00037 0.00000 0.00274 0.00272 2.13455 A23 2.13023 -0.00060 0.00000 0.00448 0.00446 2.13469 A24 2.02110 0.00098 0.00000 -0.00714 -0.00717 2.01394 D1 1.10679 0.00024 -0.00001 0.00299 0.00297 1.10976 D2 -3.13796 0.00011 0.00000 0.00591 0.00590 -3.13205 D3 -1.01623 -0.00038 -0.00001 -0.00191 -0.00191 -1.01813 D4 3.14098 0.00038 0.00000 0.00069 0.00069 -3.14151 D5 -1.10376 0.00025 0.00001 0.00362 0.00362 -1.10014 D6 1.01797 -0.00024 0.00001 -0.00420 -0.00419 1.01378 D7 -1.01991 0.00010 -0.00001 -0.00282 -0.00283 -1.02274 D8 1.01854 -0.00003 0.00001 0.00010 0.00010 1.01864 D9 3.14027 -0.00052 0.00000 -0.00772 -0.00771 3.13256 D10 -0.22152 -0.00040 -0.00002 -0.17728 -0.17730 -0.39882 D11 2.93122 -0.00049 -0.00002 -0.17345 -0.17347 2.75775 D12 -2.34397 -0.00029 -0.00003 -0.17849 -0.17852 -2.52249 D13 0.80877 -0.00039 -0.00003 -0.17466 -0.17469 0.63408 D14 1.89701 -0.00066 -0.00001 -0.18274 -0.18275 1.71426 D15 -1.23343 -0.00076 -0.00001 -0.17891 -0.17892 -1.41235 D16 -0.47449 -0.00073 -0.00005 -0.33088 -0.33094 -0.80543 D17 2.68921 -0.00102 -0.00001 -0.33001 -0.33003 2.35917 D18 -2.59785 -0.00052 -0.00006 -0.33099 -0.33105 -2.92889 D19 0.56585 -0.00082 -0.00002 -0.33012 -0.33014 0.23571 D20 1.64068 -0.00078 -0.00005 -0.34013 -0.34017 1.30051 D21 -1.47881 -0.00108 0.00000 -0.33926 -0.33926 -1.81807 D22 -0.02141 -0.00016 0.00000 -0.01993 -0.01993 -0.04134 D23 3.11212 0.00049 -0.00004 -0.00728 -0.00732 3.10480 D24 -3.13994 -0.00049 0.00004 -0.01891 -0.01887 3.12438 D25 -0.00642 0.00015 0.00001 -0.00626 -0.00625 -0.01267 D26 -0.01401 -0.00004 0.00000 -0.01112 -0.01113 -0.02514 D27 3.12739 0.00009 -0.00001 -0.00752 -0.00754 3.11986 D28 3.13920 -0.00016 0.00000 -0.00707 -0.00706 3.13214 D29 -0.00258 -0.00002 0.00000 -0.00347 -0.00347 -0.00605 Item Value Threshold Converged? Maximum Force 0.004602 0.000450 NO RMS Force 0.001317 0.000300 NO Maximum Displacement 0.785625 0.001800 NO RMS Displacement 0.208554 0.001200 NO Predicted change in Energy=-2.204879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419560 0.382282 1.301640 2 6 0 1.955806 0.487713 1.444007 3 1 0 0.182661 -0.138594 0.381151 4 1 0 0.030361 -0.222170 2.115987 5 1 0 2.353303 1.089683 0.635064 6 1 0 2.187847 1.002195 2.373300 7 6 0 2.608603 -0.872783 1.441207 8 1 0 2.132439 -1.601837 2.074666 9 6 0 -0.250559 1.744657 1.315746 10 1 0 0.317196 2.526558 1.789205 11 6 0 -1.440141 2.002396 0.817524 12 1 0 -2.033332 1.249978 0.329886 13 1 0 -1.884620 2.978162 0.866648 14 6 0 3.688305 -1.197515 0.762754 15 1 0 4.184758 -0.505289 0.107937 16 1 0 4.131413 -2.173495 0.822232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546427 0.000000 3 H 1.083851 2.160085 0.000000 4 H 1.086278 2.159359 1.743513 0.000000 5 H 2.164279 1.083863 2.506955 3.051254 0.000000 6 H 2.158608 1.087253 3.048086 2.493997 1.748283 7 C 2.527168 1.509007 2.747352 2.743348 2.136894 8 H 2.732811 2.189784 2.968284 2.514741 3.060313 9 C 1.518330 2.542520 2.146575 2.141894 2.769913 10 H 2.201391 2.638389 3.017243 2.782906 2.746340 11 C 2.513488 3.770835 2.721718 2.965986 3.905964 12 H 2.777387 4.211358 2.615605 3.101001 4.400158 13 H 3.498151 4.613519 3.771410 3.933208 4.645426 14 C 3.670266 2.511106 3.681912 4.020335 2.651379 15 H 4.048385 2.781971 4.028137 4.622925 2.485161 16 H 4.532072 3.493122 4.464080 4.722298 3.720892 6 7 8 9 10 6 H 0.000000 7 C 2.135738 0.000000 8 H 2.621686 1.076811 0.000000 9 C 2.759619 3.878343 4.177759 0.000000 10 H 2.482778 4.114264 4.518877 1.076048 0.000000 11 C 4.072240 5.004794 5.228215 1.315203 2.075366 12 H 4.696306 5.223859 5.341419 2.096403 3.047007 13 H 4.770685 5.945499 6.210674 2.096039 2.429620 14 C 3.111905 1.315867 2.074924 4.947407 5.127056 15 H 3.375208 2.096885 3.046712 5.117919 5.193919 16 H 4.033394 2.096171 2.427195 5.898911 6.129746 11 12 13 14 15 11 C 0.000000 12 H 1.075081 0.000000 13 H 1.073357 1.815722 0.000000 14 C 6.045113 6.238167 6.964523 0.000000 15 H 6.199313 6.464895 7.038993 1.074443 0.000000 16 H 6.962779 7.068709 7.920493 1.073508 1.815483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595389 0.430544 0.175198 2 6 0 -0.626223 -0.516783 0.216067 3 1 0 0.509127 1.085175 -0.684307 4 1 0 0.580475 1.063882 1.057615 5 1 0 -0.619623 -1.153176 -0.661271 6 1 0 -0.539504 -1.164326 1.085140 7 6 0 -1.923096 0.251729 0.283991 8 1 0 -1.933627 1.054390 1.001728 9 6 0 1.907666 -0.331126 0.119411 10 1 0 1.865322 -1.339277 0.493200 11 6 0 3.043583 0.160158 -0.325664 12 1 0 3.123508 1.159300 -0.714415 13 1 0 3.953720 -0.408819 -0.328928 14 6 0 -2.998372 -0.005265 -0.429621 15 1 0 -3.025014 -0.786425 -1.166850 16 1 0 -3.908061 0.553728 -0.318207 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6431268 1.3061287 1.2857593 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.8453980505 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689189653 A.U. after 13 cycles Convg = 0.3204D-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 -0.000533510 0.000979809 -0.001749285 2 6 -0.000744947 0.000018518 -0.003355366 3 1 -0.000365719 0.000006156 -0.000548519 4 1 0.000461221 0.000606134 0.001524664 5 1 0.000293325 0.000553268 -0.000440643 6 1 -0.000353239 -0.001034073 0.000924448 7 6 0.000958093 0.000210497 0.002951517 8 1 0.001504655 -0.000978193 0.000681232 9 6 0.001396565 -0.002287099 0.001055239 10 1 -0.001593921 0.001328728 0.000917542 11 6 -0.001690727 0.000722575 -0.002061550 12 1 0.000932903 -0.001003459 0.000260220 13 1 0.001387409 0.000702364 0.000773548 14 6 0.000447608 -0.000642423 -0.002190818 15 1 -0.000432301 0.001531044 0.000792347 16 1 -0.001667414 -0.000713847 0.000465425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003355366 RMS 0.001237979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002303015 RMS 0.000859234 Search for a local minimum. Step number 16 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 15 16 DE= -2.28D-03 DEPred=-2.20D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 9.27D-01 DXNew= 2.7829D-01 2.7816D+00 Trust test= 1.04D+00 RLast= 9.27D-01 DXMaxT set to 2.78D-01 ITU= 1 0 -1 0 0 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00130 0.00667 0.01217 0.01443 Eigenvalues --- 0.02145 0.02681 0.02686 0.03216 0.03280 Eigenvalues --- 0.04190 0.04756 0.05526 0.06246 0.09105 Eigenvalues --- 0.09724 0.12749 0.12887 0.15467 0.15994 Eigenvalues --- 0.16001 0.16024 0.16187 0.20457 0.21520 Eigenvalues --- 0.22036 0.23774 0.27487 0.30230 0.31575 Eigenvalues --- 0.31596 0.31881 0.34206 0.37064 0.37195 Eigenvalues --- 0.37212 0.37230 0.37237 0.38619 0.49420 Eigenvalues --- 0.54207 0.85974 RFO step: Lambda=-1.84284241D-03 EMin= 3.81630668D-06 Quartic linear search produced a step of 0.89568. Iteration 1 RMS(Cart)= 0.15047403 RMS(Int)= 0.04659666 Iteration 2 RMS(Cart)= 0.07677311 RMS(Int)= 0.00277444 Iteration 3 RMS(Cart)= 0.00410128 RMS(Int)= 0.00040268 Iteration 4 RMS(Cart)= 0.00000844 RMS(Int)= 0.00040263 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92232 -0.00008 0.00542 0.01159 0.01701 2.93933 R2 2.04818 0.00054 -0.00936 -0.02929 -0.03865 2.00953 R3 2.05277 0.00064 -0.00844 -0.03152 -0.03996 2.01280 R4 2.86923 -0.00066 -0.01038 -0.05443 -0.06482 2.80441 R5 2.04820 0.00074 -0.00894 -0.02776 -0.03671 2.01150 R6 2.05461 0.00023 -0.00871 -0.03627 -0.04498 2.00963 R7 2.85161 0.00088 -0.01181 0.00540 -0.00641 2.84520 R8 2.03488 0.00040 -0.00094 -0.00331 -0.00425 2.03063 R9 2.48663 -0.00092 0.00595 0.03186 0.03782 2.52445 R10 2.03344 0.00053 0.00034 0.00758 0.00792 2.04136 R11 2.48537 -0.00010 0.00525 0.03486 0.04011 2.52548 R12 2.03161 0.00007 -0.00035 -0.00164 -0.00199 2.02961 R13 2.02835 0.00010 -0.00048 -0.00317 -0.00365 2.02470 R14 2.03040 0.00030 -0.00169 -0.00362 -0.00531 2.02510 R15 2.02864 -0.00001 0.00053 0.00045 0.00098 2.02961 A1 1.90507 -0.00049 -0.00183 -0.01665 -0.01851 1.88656 A2 1.90165 -0.00029 -0.00339 -0.02116 -0.02463 1.87702 A3 1.95672 0.00104 -0.00048 0.01537 0.01485 1.97157 A4 1.86602 0.00065 0.00074 0.04634 0.04712 1.91313 A5 1.92052 -0.00028 0.00536 0.00214 0.00760 1.92812 A6 1.91154 -0.00063 -0.00040 -0.02472 -0.02516 1.88638 A7 1.91079 -0.00080 -0.00153 -0.03163 -0.03396 1.87683 A8 1.89965 -0.00016 -0.00397 -0.02262 -0.02654 1.87311 A9 1.94778 0.00156 -0.00303 0.04010 0.03697 1.98475 A10 1.87218 0.00057 0.00479 0.03633 0.04121 1.91339 A11 1.91845 -0.00004 0.00588 0.02854 0.03475 1.95320 A12 1.91334 -0.00117 -0.00188 -0.05143 -0.05288 1.86046 A13 2.00207 0.00230 -0.00663 0.07015 0.06295 2.06503 A14 2.18758 -0.00152 0.00433 -0.03211 -0.02831 2.15926 A15 2.09331 -0.00078 0.00229 -0.03683 -0.03504 2.05827 A16 2.00779 0.00214 -0.00550 0.06347 0.05784 2.06564 A17 2.17915 -0.00050 0.00224 -0.01123 -0.00911 2.17004 A18 2.09614 -0.00163 0.00322 -0.05182 -0.04871 2.04743 A19 2.13381 -0.00071 0.00231 -0.01788 -0.01559 2.11822 A20 2.13573 -0.00140 0.00435 -0.04104 -0.03671 2.09902 A21 2.01364 0.00211 -0.00666 0.05890 0.05223 2.06587 A22 2.13455 -0.00095 0.00244 -0.02411 -0.02177 2.11278 A23 2.13469 -0.00124 0.00400 -0.03597 -0.03207 2.10262 A24 2.01394 0.00218 -0.00642 0.06004 0.05352 2.06746 D1 1.10976 -0.00006 0.00266 -0.01666 -0.01433 1.09543 D2 -3.13205 0.00007 0.00529 -0.00374 0.00164 -3.13042 D3 -1.01813 -0.00050 -0.00171 -0.05760 -0.05919 -1.07732 D4 -3.14151 0.00027 0.00062 0.01768 0.01800 -3.12351 D5 -1.10014 0.00041 0.00325 0.03060 0.03397 -1.06617 D6 1.01378 -0.00017 -0.00375 -0.02326 -0.02686 0.98693 D7 -1.02274 -0.00005 -0.00253 -0.01798 -0.02076 -1.04350 D8 1.01864 0.00009 0.00009 -0.00506 -0.00479 1.01384 D9 3.13256 -0.00049 -0.00690 -0.05892 -0.06562 3.06694 D10 -0.39882 -0.00073 -0.15880 -0.16210 -0.32056 -0.71938 D11 2.75775 -0.00081 -0.15537 -0.19390 -0.34958 2.40817 D12 -2.52249 -0.00060 -0.15990 -0.15281 -0.31244 -2.83493 D13 0.63408 -0.00069 -0.15647 -0.18461 -0.34146 0.29263 D14 1.71426 -0.00085 -0.16369 -0.19574 -0.35905 1.35521 D15 -1.41235 -0.00094 -0.16026 -0.22753 -0.38807 -1.80042 D16 -0.80543 -0.00039 -0.29642 0.14816 -0.14717 -0.95260 D17 2.35917 -0.00086 -0.29560 0.08679 -0.20897 2.15020 D18 -2.92889 -0.00040 -0.29651 0.14172 -0.15476 -3.08365 D19 0.23571 -0.00087 -0.29570 0.08035 -0.21655 0.01916 D20 1.30051 -0.00036 -0.30469 0.11123 -0.19271 1.10780 D21 -1.81807 -0.00084 -0.30387 0.04986 -0.25451 -2.07258 D22 -0.04134 0.00098 -0.01785 0.07671 0.05791 0.01657 D23 3.10480 0.00097 -0.00655 0.08882 0.08132 -3.09706 D24 3.12438 0.00044 -0.01690 0.01108 -0.00486 3.11951 D25 -0.01267 0.00044 -0.00560 0.02320 0.01855 0.00588 D26 -0.02514 0.00012 -0.00997 0.01450 0.00404 -0.02110 D27 3.11986 0.00012 -0.00675 0.02148 0.01424 3.13409 D28 3.13214 0.00000 -0.00632 -0.01973 -0.02556 3.10659 D29 -0.00605 0.00000 -0.00310 -0.01275 -0.01536 -0.02141 Item Value Threshold Converged? Maximum Force 0.002303 0.000450 NO RMS Force 0.000859 0.000300 NO Maximum Displacement 0.740284 0.001800 NO RMS Displacement 0.214497 0.001200 NO Predicted change in Energy=-2.749124D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402479 0.368522 1.391588 2 6 0 1.950429 0.499174 1.469958 3 1 0 0.159806 -0.150341 0.495651 4 1 0 0.085475 -0.202860 2.232738 5 1 0 2.265242 1.085530 0.639229 6 1 0 2.179740 1.009133 2.374550 7 6 0 2.667640 -0.823359 1.528150 8 1 0 2.389238 -1.520804 2.296753 9 6 0 -0.292201 1.679140 1.436820 10 1 0 0.070203 2.428338 2.125503 11 6 0 -1.334894 2.006514 0.667629 12 1 0 -1.727812 1.323142 -0.061856 13 1 0 -1.791981 2.971175 0.759591 14 6 0 3.603122 -1.198795 0.651512 15 1 0 3.904244 -0.550734 -0.147075 16 1 0 4.052871 -2.171835 0.718212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555429 0.000000 3 H 1.063397 2.139503 0.000000 4 H 1.065130 2.133714 1.739470 0.000000 5 H 2.133080 1.064439 2.445577 2.991756 0.000000 6 H 2.129613 1.063451 2.992453 2.423837 1.739105 7 C 2.563236 1.505613 2.794322 2.747551 2.143819 8 H 2.887228 2.226310 3.176870 2.654881 3.091235 9 C 1.484031 2.534326 2.106445 2.077992 2.743909 10 H 2.211759 2.772482 3.051890 2.633427 2.971589 11 C 2.495115 3.702587 2.629777 3.057507 3.716180 12 H 2.749898 4.068763 2.458672 3.298765 4.061091 13 H 3.462496 4.541039 3.690935 3.971083 4.475623 14 C 3.639823 2.506861 3.602773 3.983215 2.647304 15 H 3.933812 2.744905 3.820239 4.513039 2.445805 16 H 4.498023 3.481333 4.392257 4.680906 3.716488 6 7 8 9 10 6 H 0.000000 7 C 2.076647 0.000000 8 H 2.539788 1.074564 0.000000 9 C 2.727406 3.877048 4.262539 0.000000 10 H 2.554665 4.204407 4.582899 1.080240 0.000000 11 C 4.032493 4.976841 5.381930 1.336426 2.068243 12 H 4.615587 5.143499 5.531832 2.105645 3.039549 13 H 4.715111 5.905708 6.326399 2.092207 2.372365 14 C 3.141628 1.335880 2.069788 4.906401 5.273544 15 H 3.430116 2.099975 3.034564 5.009113 5.360910 16 H 4.046064 2.096009 2.383969 5.850304 6.245294 11 12 13 14 15 11 C 0.000000 12 H 1.074026 0.000000 13 H 1.071427 1.842527 0.000000 14 C 5.887128 5.940364 6.819639 0.000000 15 H 5.886580 5.936222 6.758170 1.071634 0.000000 16 H 6.818297 6.799975 7.785535 1.074025 1.843578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599078 -0.077120 0.513017 2 6 0 -0.609248 -0.412954 -0.407050 3 1 0 0.515427 0.940630 0.809663 4 1 0 0.534391 -0.705903 1.370309 5 1 0 -0.534423 0.202663 -1.272180 6 1 0 -0.519602 -1.434969 -0.687005 7 6 0 -1.945557 -0.268531 0.271400 8 1 0 -2.112401 -0.804054 1.187951 9 6 0 1.909274 -0.321543 -0.139663 10 1 0 2.024679 -1.211342 -0.741209 11 6 0 2.961735 0.496890 -0.047309 12 1 0 2.908836 1.415167 0.507218 13 1 0 3.880769 0.252528 -0.540886 14 6 0 -2.923882 0.522189 -0.178285 15 1 0 -2.803333 1.094621 -1.076165 16 1 0 -3.842740 0.617074 0.369643 --------------------------------------------------------------------- Rotational constants (GHZ): 14.4653656 1.3398289 1.3236511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4403944916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687070727 A.U. after 13 cycles Convg = 0.7795D-08 -V/T = 2.0015 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 0.018574520 -0.000326236 0.004306678 2 6 -0.011511255 -0.010428941 0.006201620 3 1 -0.006731099 -0.009298149 -0.010593433 4 1 -0.005627733 -0.012917016 0.010824307 5 1 0.009743651 0.006429956 -0.009449686 6 1 0.003921074 0.014706189 0.012719035 7 6 0.015605341 -0.011062366 -0.028525753 8 1 -0.002948022 0.003092775 0.003570138 9 6 -0.024881249 0.024470876 -0.018419810 10 1 0.001041624 -0.005393098 0.001786474 11 6 0.022797093 -0.006270856 0.014861253 12 1 -0.001896766 0.001336713 -0.000043555 13 1 -0.002918791 -0.000069164 -0.002115248 14 6 -0.020465190 0.004428822 0.018240703 15 1 0.002281289 -0.000926655 -0.001877485 16 1 0.003015513 0.002227150 -0.001485238 ------------------------------------------------------------------- Cartesian Forces: Max 0.028525753 RMS 0.011382119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022565980 RMS 0.006474960 Search for a local minimum. Step number 17 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 17 16 DE= 2.12D-03 DEPred=-2.75D-03 R=-7.71D-01 Trust test=-7.71D-01 RLast= 1.01D+00 DXMaxT set to 1.39D-01 ITU= -1 1 0 -1 0 0 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00260 0.00672 0.01205 0.01569 Eigenvalues --- 0.02680 0.02683 0.02922 0.03227 0.04180 Eigenvalues --- 0.04210 0.05578 0.05611 0.08736 0.09320 Eigenvalues --- 0.12702 0.12961 0.13316 0.15533 0.15991 Eigenvalues --- 0.16001 0.16028 0.16189 0.20693 0.21673 Eigenvalues --- 0.22120 0.25017 0.27507 0.31002 0.31578 Eigenvalues --- 0.31616 0.31881 0.35724 0.37085 0.37207 Eigenvalues --- 0.37216 0.37231 0.37239 0.38825 0.53402 Eigenvalues --- 0.55081 0.91685 RFO step: Lambda=-2.59452222D-03 EMin= 2.17144150D-06 Quartic linear search produced a step of -0.67731. Iteration 1 RMS(Cart)= 0.08391576 RMS(Int)= 0.00349800 Iteration 2 RMS(Cart)= 0.00523947 RMS(Int)= 0.00010277 Iteration 3 RMS(Cart)= 0.00002313 RMS(Int)= 0.00010068 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93933 0.00032 -0.01152 -0.00044 -0.01196 2.92738 R2 2.00953 0.01500 0.02618 0.00779 0.03397 2.04350 R3 2.01280 0.01715 0.02707 0.01082 0.03789 2.05069 R4 2.80441 0.01505 0.04390 0.01146 0.05536 2.85978 R5 2.01150 0.01380 0.02486 0.00800 0.03286 2.04436 R6 2.00963 0.01872 0.03047 0.01079 0.04126 2.05089 R7 2.84520 0.00038 0.00434 -0.01141 -0.00706 2.83813 R8 2.03063 0.00131 0.00288 0.00139 0.00426 2.03490 R9 2.52445 -0.02200 -0.02562 -0.00889 -0.03450 2.48994 R10 2.04136 -0.00225 -0.00537 -0.00159 -0.00696 2.03440 R11 2.52548 -0.02257 -0.02716 -0.00831 -0.03547 2.49001 R12 2.02961 -0.00013 0.00135 0.00020 0.00155 2.03117 R13 2.02470 0.00100 0.00247 0.00078 0.00325 2.02795 R14 2.02510 0.00148 0.00360 0.00089 0.00448 2.02958 R15 2.02961 -0.00085 -0.00066 -0.00042 -0.00109 2.02853 A1 1.88656 0.00352 0.01254 0.00540 0.01793 1.90449 A2 1.87702 0.00226 0.01668 0.00640 0.02311 1.90013 A3 1.97157 -0.00676 -0.01006 -0.00553 -0.01556 1.95601 A4 1.91313 -0.00339 -0.03191 -0.01092 -0.04286 1.87028 A5 1.92812 0.00074 -0.00515 0.00041 -0.00472 1.92340 A6 1.88638 0.00359 0.01704 0.00395 0.02103 1.90741 A7 1.87683 0.00744 0.02300 0.01276 0.03554 1.91238 A8 1.87311 0.00176 0.01798 0.00713 0.02519 1.89830 A9 1.98475 -0.01047 -0.02504 -0.01395 -0.03890 1.94585 A10 1.91339 -0.00379 -0.02791 -0.00661 -0.03468 1.87871 A11 1.95320 -0.00189 -0.02354 -0.00779 -0.03120 1.92200 A12 1.86046 0.00694 0.03582 0.00874 0.04474 1.90519 A13 2.06503 -0.00719 -0.04264 -0.01844 -0.06093 2.00410 A14 2.15926 0.00382 0.01918 0.00546 0.02479 2.18405 A15 2.05827 0.00341 0.02373 0.01288 0.03676 2.09504 A16 2.06564 -0.00584 -0.03918 -0.01504 -0.05430 2.01134 A17 2.17004 0.00211 0.00617 0.00194 0.00803 2.17806 A18 2.04743 0.00374 0.03299 0.01327 0.04618 2.09361 A19 2.11822 0.00069 0.01056 0.00235 0.01289 2.13111 A20 2.09902 0.00315 0.02487 0.00941 0.03427 2.13329 A21 2.06587 -0.00382 -0.03537 -0.01170 -0.04709 2.01878 A22 2.11278 0.00142 0.01474 0.00346 0.01819 2.13097 A23 2.10262 0.00272 0.02172 0.00806 0.02977 2.13238 A24 2.06746 -0.00409 -0.03625 -0.01138 -0.04765 2.01981 D1 1.09543 -0.00150 0.00971 -0.00412 0.00546 1.10089 D2 -3.13042 -0.00115 -0.00111 -0.00149 -0.00253 -3.13295 D3 -1.07732 0.00252 0.04009 0.00591 0.04603 -1.03130 D4 -3.12351 -0.00240 -0.01219 -0.01065 -0.02295 3.13673 D5 -1.06617 -0.00204 -0.02301 -0.00802 -0.03094 -1.09711 D6 0.98693 0.00162 0.01819 -0.00063 0.01762 1.00454 D7 -1.04350 -0.00050 0.01406 -0.00483 0.00911 -1.03438 D8 1.01384 -0.00014 0.00325 -0.00220 0.00112 1.01497 D9 3.06694 0.00352 0.04444 0.00520 0.04968 3.11662 D10 -0.71938 -0.00141 0.21712 -0.21898 -0.00171 -0.72109 D11 2.40817 -0.00060 0.23678 -0.20429 0.03236 2.44053 D12 -2.83493 -0.00179 0.21162 -0.22239 -0.01063 -2.84556 D13 0.29263 -0.00098 0.23127 -0.20770 0.02343 0.31606 D14 1.35521 -0.00032 0.24319 -0.21175 0.03157 1.38678 D15 -1.80042 0.00049 0.26284 -0.19706 0.06563 -1.73479 D16 -0.95260 -0.00104 0.09968 -0.29300 -0.19319 -1.14579 D17 2.15020 0.00032 0.14154 -0.29599 -0.15426 1.99594 D18 -3.08365 -0.00159 0.10482 -0.29344 -0.18877 3.01077 D19 0.01916 -0.00024 0.14668 -0.29643 -0.14984 -0.13068 D20 1.10780 -0.00029 0.13052 -0.28645 -0.15599 0.95181 D21 -2.07258 0.00106 0.17238 -0.28944 -0.11706 -2.18964 D22 0.01657 -0.00039 -0.03922 0.00299 -0.03619 -0.01962 D23 -3.09706 -0.00243 -0.05508 -0.00260 -0.05763 3.12849 D24 3.11951 0.00074 0.00329 -0.00064 0.00261 3.12212 D25 0.00588 -0.00130 -0.01256 -0.00622 -0.01883 -0.01295 D26 -0.02110 0.00022 -0.00273 -0.00784 -0.01078 -0.03188 D27 3.13409 -0.00072 -0.00964 -0.01279 -0.02264 3.11145 D28 3.10659 0.00095 0.01731 0.00651 0.02403 3.13062 D29 -0.02141 0.00001 0.01040 0.00156 0.01217 -0.00924 Item Value Threshold Converged? Maximum Force 0.022566 0.000450 NO RMS Force 0.006475 0.000300 NO Maximum Displacement 0.298607 0.001800 NO RMS Displacement 0.084804 0.001200 NO Predicted change in Energy=-2.854300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438003 0.355424 1.387715 2 6 0 1.969991 0.528922 1.538128 3 1 0 0.229525 -0.163960 0.462433 4 1 0 0.074801 -0.271477 2.195608 5 1 0 2.345107 1.148756 0.734732 6 1 0 2.173108 1.042701 2.472267 7 6 0 2.676147 -0.796584 1.540944 8 1 0 2.452836 -1.426042 2.385608 9 6 0 -0.290182 1.681692 1.418098 10 1 0 0.069250 2.386131 2.148542 11 6 0 -1.310652 1.997017 0.646459 12 1 0 -1.691240 1.324376 -0.100536 13 1 0 -1.814514 2.941546 0.721505 14 6 0 3.513413 -1.211744 0.612098 15 1 0 3.746228 -0.618779 -0.252585 16 1 0 4.001780 -2.166037 0.667937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549101 0.000000 3 H 1.081374 2.160192 0.000000 4 H 1.085178 2.159783 1.743386 0.000000 5 H 2.166289 1.081828 2.504607 3.050493 0.000000 6 H 2.158516 1.085284 3.045157 2.491284 1.749246 7 C 2.521883 1.501876 2.747610 2.733372 2.131646 8 H 2.868617 2.184776 3.199150 2.650315 3.060487 9 C 1.513328 2.540013 2.142387 2.133683 2.774122 10 H 2.199683 2.726654 3.061309 2.658030 2.951182 11 C 2.510395 3.703106 2.660044 3.076591 3.753919 12 H 2.772622 4.089325 2.494276 3.307253 4.125604 13 H 3.493665 4.561810 3.726847 4.008243 4.529539 14 C 3.537760 2.503917 3.450242 3.900725 2.636653 15 H 3.818902 2.771081 3.617363 4.426471 2.462137 16 H 4.424518 3.485428 4.275565 4.619989 3.706330 6 7 8 9 10 6 H 0.000000 7 C 2.122118 0.000000 8 H 2.486052 1.076820 0.000000 9 C 2.754519 3.867305 4.256551 0.000000 10 H 2.517104 4.158697 4.502260 1.076557 0.000000 11 C 4.047329 4.949634 5.376413 1.317656 2.076486 12 H 4.651004 5.125134 5.560492 2.096876 3.047130 13 H 4.750991 5.900097 6.328929 2.096680 2.427652 14 C 3.215458 1.317621 2.077518 4.846539 5.212256 15 H 3.558096 2.096052 3.047064 4.937201 5.321190 16 H 4.110432 2.096389 2.428418 5.812804 6.195096 11 12 13 14 15 11 C 0.000000 12 H 1.074847 0.000000 13 H 1.073147 1.818293 0.000000 14 C 5.793870 5.833366 6.756375 0.000000 15 H 5.763914 5.776247 6.674326 1.074005 0.000000 16 H 6.749327 6.721905 7.740773 1.073450 1.818427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557705 -0.034380 0.513181 2 6 0 -0.609008 -0.519913 -0.382784 3 1 0 0.445961 1.025424 0.696755 4 1 0 0.493687 -0.534268 1.474235 5 1 0 -0.558862 -0.024412 -1.343156 6 1 0 -0.496111 -1.585310 -0.556061 7 6 0 -1.941112 -0.263795 0.261834 8 1 0 -2.122326 -0.824099 1.163368 9 6 0 1.908039 -0.317563 -0.108563 10 1 0 2.002134 -1.279004 -0.583696 11 6 0 2.936316 0.505889 -0.080451 12 1 0 2.877834 1.477412 0.375639 13 1 0 3.885253 0.251435 -0.512210 14 6 0 -2.856130 0.568180 -0.192794 15 1 0 -2.703176 1.156238 -1.078390 16 1 0 -3.799251 0.706068 0.300972 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5982703 1.3729691 1.3438291 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7520362039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691381032 A.U. after 13 cycles Convg = 0.3231D-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 0.000140609 0.002174502 -0.000916635 2 6 -0.001673724 0.001397327 -0.001736321 3 1 -0.000602099 -0.000676981 -0.001599124 4 1 0.000132711 -0.000369336 0.002096543 5 1 -0.000220124 0.001171858 -0.001497997 6 1 -0.000046246 0.001048178 0.000986665 7 6 0.003487400 -0.003274636 0.000268572 8 1 0.001092401 -0.001247401 -0.000247085 9 6 -0.001887690 -0.001351502 -0.000553586 10 1 -0.001273873 0.000484791 0.000683166 11 6 0.001684531 0.000096739 -0.000424365 12 1 0.000552490 -0.000802702 0.000521667 13 1 0.000939999 0.000718256 0.000694221 14 6 -0.001569438 -0.000473175 0.000615661 15 1 0.000408266 0.001658794 0.000548204 16 1 -0.001165212 -0.000554713 0.000560413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003487400 RMS 0.001251731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004496975 RMS 0.001057099 Search for a local minimum. Step number 18 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 17 16 18 DE= -2.19D-03 DEPred=-2.85D-03 R= 7.68D-01 SS= 1.41D+00 RLast= 1.18D+00 DXNew= 2.3401D-01 3.5287D+00 Trust test= 7.68D-01 RLast= 1.18D+00 DXMaxT set to 2.34D-01 ITU= 1 -1 1 0 -1 0 0 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00198 0.00667 0.01278 0.01496 Eigenvalues --- 0.02557 0.02690 0.02711 0.03208 0.04190 Eigenvalues --- 0.04346 0.05504 0.05508 0.08545 0.09059 Eigenvalues --- 0.10036 0.12744 0.13075 0.15554 0.15995 Eigenvalues --- 0.16001 0.16076 0.16188 0.20457 0.21519 Eigenvalues --- 0.21948 0.24966 0.27791 0.30753 0.31382 Eigenvalues --- 0.31624 0.31891 0.32784 0.37026 0.37105 Eigenvalues --- 0.37212 0.37229 0.37242 0.37384 0.40941 Eigenvalues --- 0.53887 0.82014 RFO step: Lambda=-2.52774432D-03 EMin= 5.87369571D-05 Quartic linear search produced a step of 0.34320. Iteration 1 RMS(Cart)= 0.09890184 RMS(Int)= 0.06082687 Iteration 2 RMS(Cart)= 0.09557265 RMS(Int)= 0.00487829 Iteration 3 RMS(Cart)= 0.00696950 RMS(Int)= 0.00024355 Iteration 4 RMS(Cart)= 0.00002751 RMS(Int)= 0.00024254 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92738 0.00023 0.00173 -0.00603 -0.00430 2.92308 R2 2.04350 0.00181 -0.00161 0.02490 0.02329 2.06679 R3 2.05069 0.00173 -0.00071 0.02895 0.02824 2.07893 R4 2.85978 -0.00074 -0.00324 0.01163 0.00838 2.86816 R5 2.04436 0.00171 -0.00132 0.02409 0.02277 2.06713 R6 2.05089 0.00134 -0.00128 0.02490 0.02363 2.07452 R7 2.83813 0.00450 -0.00462 0.01564 0.01102 2.84915 R8 2.03490 0.00031 0.00001 0.00277 0.00278 2.03768 R9 2.48994 -0.00289 0.00114 -0.01589 -0.01476 2.47519 R10 2.03440 0.00036 0.00033 0.00138 0.00171 2.03611 R11 2.49001 -0.00292 0.00159 -0.01018 -0.00859 2.48142 R12 2.03117 -0.00006 -0.00015 -0.00063 -0.00078 2.03038 R13 2.02795 0.00024 -0.00014 0.00129 0.00116 2.02911 R14 2.02958 0.00056 -0.00028 0.00488 0.00459 2.03417 R15 2.02853 -0.00001 -0.00004 -0.00238 -0.00241 2.02611 A1 1.90449 -0.00029 -0.00020 0.00490 0.00464 1.90913 A2 1.90013 -0.00015 -0.00052 0.00569 0.00513 1.90526 A3 1.95601 0.00028 -0.00024 -0.00278 -0.00303 1.95299 A4 1.87028 0.00042 0.00146 0.01105 0.01245 1.88273 A5 1.92340 -0.00006 0.00099 -0.01403 -0.01305 1.91036 A6 1.90741 -0.00020 -0.00142 -0.00396 -0.00537 1.90204 A7 1.91238 -0.00060 0.00054 0.00568 0.00621 1.91858 A8 1.89830 -0.00022 -0.00046 0.00941 0.00890 1.90720 A9 1.94585 -0.00007 -0.00066 0.00395 0.00328 1.94913 A10 1.87871 0.00005 0.00224 -0.00273 -0.00056 1.87815 A11 1.92200 0.00055 0.00122 -0.01919 -0.01797 1.90403 A12 1.90519 0.00028 -0.00280 0.00300 0.00015 1.90534 A13 2.00410 0.00220 0.00070 0.03349 0.03327 2.03737 A14 2.18405 -0.00107 -0.00121 -0.02569 -0.02778 2.15627 A15 2.09504 -0.00113 0.00059 -0.00779 -0.00803 2.08700 A16 2.01134 0.00103 0.00122 0.02663 0.02782 2.03916 A17 2.17806 -0.00003 -0.00037 -0.00646 -0.00686 2.17120 A18 2.09361 -0.00100 -0.00087 -0.01990 -0.02080 2.07281 A19 2.13111 -0.00056 -0.00092 -0.01608 -0.01705 2.11407 A20 2.13329 -0.00103 -0.00084 -0.02395 -0.02483 2.10846 A21 2.01878 0.00159 0.00176 0.04005 0.04177 2.06055 A22 2.13097 -0.00075 -0.00123 -0.01917 -0.02046 2.11052 A23 2.13238 -0.00077 -0.00079 -0.02098 -0.02183 2.11056 A24 2.01981 0.00152 0.00202 0.04026 0.04222 2.06203 D1 1.10089 0.00002 -0.00304 -0.04248 -0.04556 1.05532 D2 -3.13295 -0.00039 -0.00031 -0.03711 -0.03745 3.11279 D3 -1.03130 -0.00022 -0.00452 -0.02475 -0.02927 -1.06057 D4 3.13673 0.00028 -0.00170 -0.02335 -0.02505 3.11168 D5 -1.09711 -0.00013 0.00104 -0.01799 -0.01693 -1.11404 D6 1.00454 0.00004 -0.00317 -0.00562 -0.00875 0.99579 D7 -1.03438 0.00010 -0.00400 -0.02625 -0.03026 -1.06464 D8 1.01497 -0.00030 -0.00126 -0.02089 -0.02215 0.99282 D9 3.11662 -0.00013 -0.00547 -0.00852 -0.01397 3.10265 D10 -0.72109 -0.00060 -0.11060 -0.28756 -0.39808 -1.11916 D11 2.44053 -0.00091 -0.10887 -0.30285 -0.41178 2.02874 D12 -2.84556 -0.00038 -0.11088 -0.28204 -0.39287 3.04476 D13 0.31606 -0.00069 -0.10915 -0.29734 -0.40658 -0.09052 D14 1.38678 -0.00074 -0.11239 -0.28489 -0.39721 0.98957 D15 -1.73479 -0.00106 -0.11066 -0.30019 -0.41092 -2.14571 D16 -1.14579 0.00025 -0.11682 0.16384 0.04734 -1.09845 D17 1.99594 -0.00019 -0.12466 0.09511 -0.02987 1.96607 D18 3.01077 0.00068 -0.11790 0.16722 0.04965 3.06042 D19 -0.13068 0.00024 -0.12575 0.09849 -0.02756 -0.15825 D20 0.95181 0.00012 -0.11968 0.18003 0.06065 1.01246 D21 -2.18964 -0.00032 -0.12752 0.11130 -0.01656 -2.20620 D22 -0.01962 0.00133 0.00745 0.10618 0.11314 0.09352 D23 3.12849 0.00095 0.00813 0.08511 0.09275 -3.06195 D24 3.12212 0.00087 -0.00077 0.03413 0.03384 -3.12722 D25 -0.01295 0.00049 -0.00010 0.01305 0.01345 0.00050 D26 -0.03188 0.00045 -0.00232 0.03394 0.03152 -0.00036 D27 3.11145 0.00052 -0.00289 0.01731 0.01432 3.12577 D28 3.13062 0.00010 -0.00052 0.01747 0.01705 -3.13552 D29 -0.00924 0.00017 -0.00110 0.00084 -0.00015 -0.00940 Item Value Threshold Converged? Maximum Force 0.004497 0.000450 NO RMS Force 0.001057 0.000300 NO Maximum Displacement 0.753494 0.001800 NO RMS Displacement 0.192461 0.001200 NO Predicted change in Energy=-2.494957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413911 0.308967 1.503082 2 6 0 1.942574 0.545243 1.508724 3 1 0 0.138905 -0.267158 0.615032 4 1 0 0.136620 -0.282339 2.388371 5 1 0 2.236341 1.106613 0.617020 6 1 0 2.212748 1.148711 2.385062 7 6 0 2.706747 -0.753873 1.547600 8 1 0 2.568358 -1.372088 2.420166 9 6 0 -0.360658 1.614111 1.518821 10 1 0 -0.249482 2.235187 2.392222 11 6 0 -1.149570 2.020318 0.550898 12 1 0 -1.292508 1.428571 -0.334431 13 1 0 -1.682218 2.949381 0.628917 14 6 0 3.443626 -1.190093 0.556474 15 1 0 3.607016 -0.585653 -0.319123 16 1 0 3.911191 -2.153956 0.600120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546826 0.000000 3 H 1.093700 2.170692 0.000000 4 H 1.100122 2.172589 1.773405 0.000000 5 H 2.177751 1.093878 2.507288 3.078262 0.000000 6 H 2.172297 1.097787 3.072217 2.521552 1.768700 7 C 2.527589 1.507705 2.774957 2.744957 2.132761 8 H 2.882470 2.213254 3.222053 2.664942 3.083104 9 C 1.517763 2.539185 2.146059 2.144743 2.795568 10 H 2.222832 2.905441 3.093700 2.546964 3.256430 11 C 2.505962 3.557335 2.626181 3.214470 3.507652 12 H 2.746240 3.826649 2.413695 3.518987 3.669018 13 H 3.482773 4.437686 3.696323 4.104615 4.330247 14 C 3.510331 2.484216 3.431679 3.887950 2.595392 15 H 3.783742 2.718514 3.605812 4.412049 2.370418 16 H 4.371761 3.462180 4.217863 4.576918 3.665613 6 7 8 9 10 6 H 0.000000 7 C 2.136634 0.000000 8 H 2.546001 1.078291 0.000000 9 C 2.754885 3.875197 4.278896 0.000000 10 H 2.691293 4.288025 4.577493 1.077462 0.000000 11 C 3.927981 4.853940 5.368945 1.313111 2.060776 12 H 4.445310 4.929416 5.507975 2.082621 3.028724 13 H 4.636509 5.815590 6.320686 2.078797 2.381607 14 C 3.213845 1.309813 2.067019 4.823095 5.361115 15 H 3.502088 2.079289 3.033315 4.894838 5.493734 16 H 4.120478 2.075726 2.393133 5.769838 6.307726 11 12 13 14 15 11 C 0.000000 12 H 1.074432 0.000000 13 H 1.073759 1.841949 0.000000 14 C 5.603947 5.484713 6.588989 0.000000 15 H 5.493007 5.297421 6.432048 1.076436 0.000000 16 H 6.560357 6.386420 7.571730 1.072173 1.843123 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548535 -0.298909 0.536141 2 6 0 -0.568861 -0.343330 -0.532561 3 1 0 0.446625 0.613726 1.130189 4 1 0 0.434090 -1.157644 1.214186 5 1 0 -0.485052 0.522511 -1.195784 6 1 0 -0.447285 -1.245104 -1.146694 7 6 0 -1.939687 -0.352935 0.095070 8 1 0 -2.183344 -1.200822 0.715096 9 6 0 1.931158 -0.343874 -0.088307 10 1 0 2.193136 -1.240127 -0.625916 11 6 0 2.813577 0.625177 -0.007456 12 1 0 2.594474 1.532979 0.523856 13 1 0 3.782232 0.526030 -0.460044 14 6 0 -2.790356 0.637589 -0.009026 15 1 0 -2.575071 1.488475 -0.632210 16 1 0 -3.726006 0.617667 0.514152 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1894385 1.4322977 1.3846428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3666945722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691396427 A.U. after 13 cycles Convg = 0.5507D-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 -0.007361505 -0.002062303 0.001805956 2 6 0.009028613 0.008247186 0.004419408 3 1 0.002518072 0.002745581 0.006094973 4 1 0.002980166 0.003978062 -0.007526901 5 1 -0.004117982 -0.002235885 0.005920102 6 1 -0.003393512 -0.002582543 -0.005989673 7 6 -0.009539985 -0.000889727 0.002832883 8 1 -0.000610015 0.001988783 -0.000015263 9 6 0.002976240 -0.003826513 0.003215367 10 1 0.002292335 -0.002182779 0.000772173 11 6 -0.001124465 -0.000050336 -0.000620294 12 1 -0.001808729 0.002144721 -0.000956743 13 1 -0.000428453 -0.000503260 -0.003336819 14 6 0.005355174 -0.001237924 -0.003405173 15 1 0.000069811 -0.004057508 -0.000756348 16 1 0.003164235 0.000524443 -0.002453648 ------------------------------------------------------------------- Cartesian Forces: Max 0.009539985 RMS 0.003872976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011426734 RMS 0.002958491 Search for a local minimum. Step number 19 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 18 19 DE= -1.54D-05 DEPred=-2.49D-03 R= 6.17D-03 Trust test= 6.17D-03 RLast= 1.01D+00 DXMaxT set to 1.17D-01 ITU= -1 1 -1 1 0 -1 0 0 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00046 0.00205 0.00667 0.01196 0.01656 Eigenvalues --- 0.02441 0.02684 0.02837 0.03155 0.04236 Eigenvalues --- 0.04332 0.05450 0.05502 0.08558 0.09081 Eigenvalues --- 0.11920 0.12739 0.12922 0.15475 0.15969 Eigenvalues --- 0.16004 0.16010 0.16189 0.20753 0.21763 Eigenvalues --- 0.21885 0.25053 0.26761 0.30366 0.31566 Eigenvalues --- 0.31691 0.31869 0.34971 0.37036 0.37166 Eigenvalues --- 0.37205 0.37229 0.37242 0.37561 0.40469 Eigenvalues --- 0.54208 0.82968 RFO step: Lambda=-1.18294495D-03 EMin= 4.63241830D-04 Quartic linear search produced a step of -0.49073. Iteration 1 RMS(Cart)= 0.05345366 RMS(Int)= 0.00192634 Iteration 2 RMS(Cart)= 0.00210596 RMS(Int)= 0.00010017 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00010014 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92308 -0.00008 0.00211 0.00065 0.00276 2.92584 R2 2.06679 -0.00703 -0.01143 -0.01429 -0.02572 2.04108 R3 2.07893 -0.00895 -0.01386 -0.01620 -0.03006 2.04887 R4 2.86816 -0.00478 -0.00411 -0.00820 -0.01231 2.85584 R5 2.06713 -0.00708 -0.01117 -0.01372 -0.02490 2.04223 R6 2.07452 -0.00704 -0.01159 -0.01360 -0.02520 2.04932 R7 2.84915 0.00227 -0.00541 -0.00534 -0.01075 2.83841 R8 2.03768 -0.00107 -0.00136 -0.00094 -0.00231 2.03537 R9 2.47519 0.01143 0.00724 0.01079 0.01803 2.49322 R10 2.03611 -0.00040 -0.00084 0.00023 -0.00061 2.03550 R11 2.48142 0.00613 0.00421 0.00646 0.01068 2.49209 R12 2.03038 -0.00015 0.00038 0.00040 0.00079 2.03117 R13 2.02911 -0.00047 -0.00057 -0.00044 -0.00100 2.02811 R14 2.03417 -0.00165 -0.00225 -0.00247 -0.00473 2.02944 R15 2.02611 0.00081 0.00118 0.00165 0.00284 2.02895 A1 1.90913 -0.00026 -0.00228 -0.00345 -0.00573 1.90340 A2 1.90526 -0.00035 -0.00252 -0.00472 -0.00724 1.89801 A3 1.95299 -0.00104 0.00149 -0.00063 0.00087 1.95386 A4 1.88273 -0.00040 -0.00611 -0.00078 -0.00695 1.87578 A5 1.91036 0.00112 0.00640 0.00589 0.01229 1.92264 A6 1.90204 0.00095 0.00264 0.00367 0.00630 1.90834 A7 1.91858 -0.00137 -0.00305 -0.00703 -0.01005 1.90853 A8 1.90720 -0.00063 -0.00437 -0.00524 -0.00960 1.89760 A9 1.94913 -0.00173 -0.00161 -0.00441 -0.00600 1.94313 A10 1.87815 -0.00025 0.00028 0.00370 0.00386 1.88201 A11 1.90403 0.00225 0.00882 0.00735 0.01613 1.92016 A12 1.90534 0.00181 -0.00007 0.00603 0.00591 1.91125 A13 2.03737 -0.00400 -0.01633 -0.01641 -0.03307 2.00430 A14 2.15627 0.00475 0.01363 0.01588 0.02918 2.18545 A15 2.08700 -0.00063 0.00394 0.00282 0.00642 2.09343 A16 2.03916 -0.00372 -0.01365 -0.01383 -0.02747 2.01169 A17 2.17120 0.00092 0.00337 0.00488 0.00826 2.17946 A18 2.07281 0.00281 0.01021 0.00900 0.01922 2.09204 A19 2.11407 0.00181 0.00836 0.00735 0.01568 2.12975 A20 2.10846 0.00241 0.01218 0.01086 0.02302 2.13148 A21 2.06055 -0.00420 -0.02050 -0.01808 -0.03860 2.02195 A22 2.11052 0.00205 0.01004 0.00829 0.01829 2.12881 A23 2.11056 0.00258 0.01071 0.01063 0.02131 2.13186 A24 2.06203 -0.00462 -0.02072 -0.01879 -0.03954 2.02249 D1 1.05532 0.00120 0.02236 -0.00258 0.01977 1.07509 D2 3.11279 -0.00030 0.01838 -0.00532 0.01304 3.12583 D3 -1.06057 0.00043 0.01436 -0.00412 0.01023 -1.05034 D4 3.11168 0.00036 0.01229 -0.00826 0.00404 3.11572 D5 -1.11404 -0.00114 0.00831 -0.01101 -0.00269 -1.11673 D6 0.99579 -0.00041 0.00430 -0.00981 -0.00550 0.99029 D7 -1.06464 0.00065 0.01485 -0.00723 0.00762 -1.05703 D8 0.99282 -0.00084 0.01087 -0.00998 0.00089 0.99371 D9 3.10265 -0.00011 0.00686 -0.00878 -0.00192 3.10073 D10 -1.11916 0.00039 0.19535 -0.26397 -0.06868 -1.18784 D11 2.02874 -0.00018 0.20207 -0.27401 -0.07188 1.95686 D12 3.04476 0.00064 0.19279 -0.26325 -0.07049 2.97426 D13 -0.09052 0.00007 0.19952 -0.27328 -0.07370 -0.16422 D14 0.98957 -0.00007 0.19492 -0.26782 -0.07296 0.91661 D15 -2.14571 -0.00064 0.20165 -0.27785 -0.07616 -2.22187 D16 -1.09845 -0.00106 -0.02323 -0.03648 -0.05958 -1.15803 D17 1.96607 0.00054 0.01466 -0.00190 0.01261 1.97869 D18 3.06042 0.00026 -0.02436 -0.02976 -0.05393 3.00648 D19 -0.15825 0.00185 0.01353 0.00482 0.01826 -0.13998 D20 1.01246 -0.00175 -0.02976 -0.04184 -0.07151 0.94095 D21 -2.20620 -0.00015 0.00813 -0.00726 0.00069 -2.20552 D22 0.09352 -0.00243 -0.05552 -0.04984 -0.10556 -0.01204 D23 -3.06195 -0.00224 -0.04551 -0.03804 -0.08375 3.13749 D24 -3.12722 -0.00092 -0.01661 -0.01511 -0.03152 3.12445 D25 0.00050 -0.00073 -0.00660 -0.00330 -0.00971 -0.00921 D26 -0.00036 0.00024 -0.01547 0.00083 -0.01456 -0.01492 D27 3.12577 0.00105 -0.00703 0.01056 0.00361 3.12937 D28 -3.13552 -0.00032 -0.00837 -0.00930 -0.01774 3.12992 D29 -0.00940 0.00050 0.00008 0.00042 0.00042 -0.00897 Item Value Threshold Converged? Maximum Force 0.011427 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.173085 0.001800 NO RMS Displacement 0.053567 0.001200 NO Predicted change in Energy=-1.524263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403924 0.301833 1.512513 2 6 0 1.931974 0.551016 1.499472 3 1 0 0.134035 -0.279824 0.643357 4 1 0 0.154243 -0.286485 2.388337 5 1 0 2.195317 1.114903 0.615957 6 1 0 2.194643 1.148683 2.365402 7 6 0 2.696655 -0.741387 1.531423 8 1 0 2.593187 -1.305876 2.442865 9 6 0 -0.378944 1.594248 1.537923 10 1 0 -0.296084 2.164037 2.448258 11 6 0 -1.128706 2.041223 0.549390 12 1 0 -1.227751 1.506440 -0.377701 13 1 0 -1.675680 2.961964 0.619217 14 6 0 3.447939 -1.205346 0.551114 15 1 0 3.561549 -0.677246 -0.377075 16 1 0 3.977299 -2.136241 0.628501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548289 0.000000 3 H 1.080091 2.157733 0.000000 4 H 1.084217 2.156807 1.745109 0.000000 5 H 2.161939 1.080702 2.488955 3.044864 0.000000 6 H 2.156675 1.084452 3.041739 2.494687 1.749772 7 C 2.518984 1.502019 2.751131 2.721230 2.129608 8 H 2.871089 2.185232 3.215344 2.643970 3.058768 9 C 1.511246 2.535776 2.139052 2.131819 2.776079 10 H 2.198507 2.909687 3.068408 2.492277 3.265744 11 C 2.510386 3.534281 2.643975 3.232014 3.451323 12 H 2.772427 3.797431 2.467339 3.574277 3.585813 13 H 3.492710 4.427492 3.712794 4.126842 4.289086 14 C 3.530142 2.506459 3.441956 3.881768 2.637579 15 H 3.807852 2.772286 3.598206 4.405671 2.462621 16 H 4.415280 3.487592 4.268160 4.597214 3.707500 6 7 8 9 10 6 H 0.000000 7 C 2.126006 0.000000 8 H 2.487910 1.077070 0.000000 9 C 2.739818 3.861935 4.250083 0.000000 10 H 2.691009 4.270663 4.515331 1.077142 0.000000 11 C 3.890910 4.831221 5.351711 1.318760 2.077027 12 H 4.400613 4.909017 5.519446 2.097093 3.047373 13 H 4.616985 5.802089 6.305820 2.096709 2.425976 14 C 3.225499 1.319353 2.078323 4.843197 5.382342 15 H 3.567020 2.096312 3.047124 4.935017 5.562080 16 H 4.121336 2.097841 2.428413 5.806932 6.329748 11 12 13 14 15 11 C 0.000000 12 H 1.074849 0.000000 13 H 1.073228 1.820174 0.000000 14 C 5.611230 5.484393 6.604739 0.000000 15 H 5.499719 5.263638 6.454844 1.073933 0.000000 16 H 6.597633 6.432272 7.612355 1.073675 1.820083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550767 -0.325775 0.536036 2 6 0 -0.556192 -0.317202 -0.546446 3 1 0 0.436385 0.545310 1.164307 4 1 0 0.417562 -1.199697 1.163765 5 1 0 -0.448219 0.564428 -1.162065 6 1 0 -0.426701 -1.185078 -1.183674 7 6 0 -1.924893 -0.348370 0.071411 8 1 0 -2.163994 -1.258337 0.595691 9 6 0 1.934407 -0.351922 -0.071188 10 1 0 2.195024 -1.263679 -0.582082 11 6 0 2.803967 0.637585 -0.008998 12 1 0 2.576705 1.566066 0.482506 13 1 0 3.780943 0.567206 -0.447614 14 6 0 -2.807203 0.630986 0.015893 15 1 0 -2.597338 1.557753 -0.484500 16 1 0 -3.775477 0.554219 0.473419 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1565733 1.4337747 1.3825204 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4285988825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692306556 A.U. after 11 cycles Convg = 0.4792D-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 -0.001787857 0.002363165 -0.000937238 2 6 -0.000653361 0.001378890 -0.001462636 3 1 -0.000305372 -0.001187155 -0.002381733 4 1 -0.000473334 -0.000934322 0.001530412 5 1 -0.000482073 0.001844788 -0.001632354 6 1 0.000690785 0.001254869 0.001034355 7 6 0.004831795 -0.004361135 -0.000518006 8 1 0.001101062 -0.001230714 -0.000422019 9 6 -0.002073308 -0.000195450 -0.001031136 10 1 -0.000318221 0.000574452 -0.000473912 11 6 0.002344272 -0.000927471 0.001509759 12 1 -0.000248551 -0.001114813 0.000780821 13 1 0.000881217 0.000654565 0.000592268 14 6 -0.003035398 0.000584909 0.002542580 15 1 0.000472841 0.001487786 0.000181266 16 1 -0.000944495 -0.000192363 0.000687571 ------------------------------------------------------------------- Cartesian Forces: Max 0.004831795 RMS 0.001566284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005193026 RMS 0.001326770 Search for a local minimum. Step number 20 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 19 20 DE= -9.10D-04 DEPred=-1.52D-03 R= 5.97D-01 SS= 1.41D+00 RLast= 2.76D-01 DXNew= 1.9678D-01 8.2853D-01 Trust test= 5.97D-01 RLast= 2.76D-01 DXMaxT set to 1.97D-01 ITU= 1 -1 1 -1 1 0 -1 0 0 0 1 -1 1 1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00205 0.00669 0.01208 0.01667 Eigenvalues --- 0.02593 0.02686 0.02895 0.03137 0.04215 Eigenvalues --- 0.04374 0.05511 0.05547 0.08432 0.09017 Eigenvalues --- 0.12189 0.12719 0.13563 0.15451 0.15921 Eigenvalues --- 0.16005 0.16009 0.16188 0.20832 0.21840 Eigenvalues --- 0.22082 0.24894 0.25893 0.30381 0.31563 Eigenvalues --- 0.31661 0.31894 0.35030 0.37058 0.37199 Eigenvalues --- 0.37214 0.37230 0.37261 0.38154 0.42110 Eigenvalues --- 0.54264 0.85334 RFO step: Lambda=-7.19774432D-04 EMin= 5.48736923D-04 Quartic linear search produced a step of -0.27140. Iteration 1 RMS(Cart)= 0.09738568 RMS(Int)= 0.01263145 Iteration 2 RMS(Cart)= 0.01525296 RMS(Int)= 0.00026464 Iteration 3 RMS(Cart)= 0.00024557 RMS(Int)= 0.00014443 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92584 0.00208 -0.00075 0.01256 0.01181 2.93765 R2 2.04108 0.00263 0.00698 -0.00109 0.00589 2.04696 R3 2.04887 0.00185 0.00816 -0.00678 0.00138 2.05025 R4 2.85584 -0.00114 0.00334 -0.01639 -0.01305 2.84279 R5 2.04223 0.00218 0.00676 -0.00283 0.00393 2.04616 R6 2.04932 0.00168 0.00684 -0.00531 0.00153 2.05085 R7 2.83841 0.00448 0.00292 0.02534 0.02825 2.86666 R8 2.03537 0.00018 0.00063 -0.00101 -0.00039 2.03498 R9 2.49322 -0.00519 -0.00489 -0.00073 -0.00562 2.48760 R10 2.03550 -0.00012 0.00016 -0.00053 -0.00037 2.03514 R11 2.49209 -0.00432 -0.00290 -0.00440 -0.00730 2.48480 R12 2.03117 -0.00010 -0.00021 -0.00101 -0.00122 2.02995 R13 2.02811 0.00015 0.00027 0.00033 0.00060 2.02871 R14 2.02944 0.00062 0.00128 -0.00027 0.00102 2.03046 R15 2.02895 -0.00025 -0.00077 0.00070 -0.00007 2.02888 A1 1.90340 0.00028 0.00156 -0.00423 -0.00265 1.90075 A2 1.89801 0.00036 0.00197 -0.00471 -0.00274 1.89527 A3 1.95386 -0.00151 -0.00024 -0.00676 -0.00700 1.94686 A4 1.87578 -0.00004 0.00189 0.00068 0.00256 1.87834 A5 1.92264 0.00060 -0.00334 0.01032 0.00697 1.92961 A6 1.90834 0.00035 -0.00171 0.00480 0.00306 1.91140 A7 1.90853 -0.00087 0.00273 -0.01914 -0.01644 1.89209 A8 1.89760 0.00027 0.00261 -0.00810 -0.00554 1.89207 A9 1.94313 0.00003 0.00163 -0.00266 -0.00100 1.94213 A10 1.88201 -0.00019 -0.00105 -0.00632 -0.00757 1.87444 A11 1.92016 0.00097 -0.00438 0.02333 0.01894 1.93910 A12 1.91125 -0.00023 -0.00160 0.01238 0.01077 1.92202 A13 2.00430 0.00253 0.00898 0.00900 0.01816 2.02246 A14 2.18545 -0.00163 -0.00792 0.00295 -0.00478 2.18067 A15 2.09343 -0.00090 -0.00174 -0.01183 -0.01339 2.08004 A16 2.01169 0.00124 0.00746 -0.00317 0.00371 2.01540 A17 2.17946 -0.00090 -0.00224 0.00163 -0.00118 2.17828 A18 2.09204 -0.00034 -0.00522 0.00171 -0.00407 2.08797 A19 2.12975 -0.00059 -0.00426 0.00212 -0.00213 2.12763 A20 2.13148 -0.00067 -0.00625 0.00118 -0.00506 2.12641 A21 2.02195 0.00126 0.01048 -0.00333 0.00716 2.02911 A22 2.12881 -0.00047 -0.00496 0.00286 -0.00224 2.12657 A23 2.13186 -0.00078 -0.00578 0.00230 -0.00362 2.12825 A24 2.02249 0.00125 0.01073 -0.00498 0.00561 2.02810 D1 1.07509 0.00022 -0.00537 0.01198 0.00659 1.08168 D2 3.12583 -0.00034 -0.00354 -0.01106 -0.01455 3.11128 D3 -1.05034 -0.00043 -0.00278 -0.00265 -0.00542 -1.05576 D4 3.11572 0.00054 -0.00110 0.00780 0.00665 3.12237 D5 -1.11673 -0.00002 0.00073 -0.01524 -0.01448 -1.13121 D6 0.99029 -0.00012 0.00149 -0.00683 -0.00536 0.98493 D7 -1.05703 0.00026 -0.00207 0.00633 0.00422 -1.05280 D8 0.99371 -0.00030 -0.00024 -0.01671 -0.01691 0.97680 D9 3.10073 -0.00040 0.00052 -0.00830 -0.00778 3.09294 D10 -1.18784 0.00049 0.01864 0.24052 0.25920 -0.92864 D11 1.95686 -0.00006 0.01951 0.17659 0.19604 2.15290 D12 2.97426 0.00073 0.01913 0.24328 0.26248 -3.04644 D13 -0.16422 0.00018 0.02000 0.17936 0.19932 0.03511 D14 0.91661 0.00021 0.01980 0.23347 0.25331 1.16992 D15 -2.22187 -0.00034 0.02067 0.16955 0.19016 -2.03172 D16 -1.15803 0.00012 0.01617 -0.01884 -0.00278 -1.16082 D17 1.97869 -0.00025 -0.00342 0.01003 0.00672 1.98540 D18 3.00648 0.00053 0.01464 -0.00876 0.00580 3.01228 D19 -0.13998 0.00017 -0.00496 0.02012 0.01531 -0.12468 D20 0.94095 0.00032 0.01941 -0.02250 -0.00323 0.93772 D21 -2.20552 -0.00005 -0.00019 0.00637 0.00627 -2.19925 D22 -0.01204 0.00119 0.02865 0.00834 0.03715 0.02511 D23 3.13749 0.00069 0.02273 -0.01970 0.00319 3.14068 D24 3.12445 0.00081 0.00855 0.03864 0.04703 -3.11171 D25 -0.00921 0.00032 0.00263 0.01059 0.01307 0.00386 D26 -0.01492 0.00118 0.00395 0.06171 0.06558 0.05066 D27 3.12937 0.00097 -0.00098 0.07358 0.07251 -3.08130 D28 3.12992 0.00061 0.00482 -0.00494 -0.00004 3.12988 D29 -0.00897 0.00040 -0.00011 0.00692 0.00690 -0.00207 Item Value Threshold Converged? Maximum Force 0.005193 0.000450 NO RMS Force 0.001327 0.000300 NO Maximum Displacement 0.469097 0.001800 NO RMS Displacement 0.109437 0.001200 NO Predicted change in Energy=-6.034934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403866 0.318057 1.456338 2 6 0 1.940710 0.544404 1.515252 3 1 0 0.164106 -0.229203 0.552812 4 1 0 0.112348 -0.297930 2.300544 5 1 0 2.231178 1.142946 0.660973 6 1 0 2.168458 1.119555 2.406950 7 6 0 2.690760 -0.773953 1.538829 8 1 0 2.554229 -1.376680 2.420713 9 6 0 -0.348442 1.620020 1.500709 10 1 0 -0.100003 2.270780 2.322053 11 6 0 -1.209843 2.020478 0.591545 12 1 0 -1.475987 1.405682 -0.248160 13 1 0 -1.680025 2.984234 0.642564 14 6 0 3.478334 -1.210616 0.578670 15 1 0 3.666434 -0.632404 -0.307207 16 1 0 3.987477 -2.153427 0.646367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554539 0.000000 3 H 1.083207 2.163581 0.000000 4 H 1.084945 2.160814 1.749849 0.000000 5 H 2.156876 1.082782 2.483401 3.041999 0.000000 6 H 2.158668 1.085262 3.045391 2.499635 1.747260 7 C 2.535582 1.516969 2.766399 2.730388 2.157857 8 H 2.902793 2.210617 3.243215 2.672251 3.090236 9 C 1.504342 2.529304 2.140290 2.128519 2.754486 10 H 2.194647 2.792098 3.074066 2.577561 3.076622 11 C 2.500033 3.599724 2.636343 3.169208 3.551832 12 H 2.760814 3.940208 2.450370 3.452679 3.826045 13 H 3.480422 4.452425 3.706084 4.090734 4.322984 14 C 3.543938 2.514273 3.456581 3.889436 2.664850 15 H 3.828553 2.772068 3.628844 4.420834 2.479758 16 H 4.427928 3.496070 4.281303 4.603889 3.735087 6 7 8 9 10 6 H 0.000000 7 C 2.147512 0.000000 8 H 2.525906 1.076866 0.000000 9 C 2.721493 3.869019 4.272250 0.000000 10 H 2.545278 4.203831 4.512055 1.076948 0.000000 11 C 3.939578 4.890900 5.390248 1.314898 2.071003 12 H 4.518126 5.030499 5.577370 2.091851 3.041007 13 H 4.626113 5.833612 6.333111 2.090600 2.413747 14 C 3.238531 1.316379 2.067528 4.848389 5.288100 15 H 3.560891 2.092803 3.038502 4.945827 5.433924 16 H 4.137740 2.093062 2.409530 5.811110 6.252121 11 12 13 14 15 11 C 0.000000 12 H 1.074203 0.000000 13 H 1.073546 1.823965 0.000000 14 C 5.693781 5.663388 6.649025 0.000000 15 H 5.623489 5.531888 6.524322 1.074471 0.000000 16 H 6.666080 6.581556 7.649586 1.073640 1.823700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560907 -0.208687 0.545892 2 6 0 -0.571749 -0.393200 -0.502744 3 1 0 0.449604 0.760931 1.015776 4 1 0 0.444389 -0.962753 1.317199 5 1 0 -0.464280 0.372751 -1.260495 6 1 0 -0.434600 -1.353187 -0.989989 7 6 0 -1.940409 -0.329157 0.148304 8 1 0 -2.176770 -1.132326 0.825573 9 6 0 1.921732 -0.338295 -0.082124 10 1 0 2.085409 -1.237731 -0.651370 11 6 0 2.861944 0.579558 -0.032091 12 1 0 2.733425 1.494646 0.515641 13 1 0 3.798008 0.459805 -0.543894 14 6 0 -2.831640 0.616641 -0.061518 15 1 0 -2.651592 1.422890 -0.748565 16 1 0 -3.788303 0.613810 0.425813 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7369958 1.4034136 1.3652897 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0083685852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692084337 A.U. after 13 cycles Convg = 0.3681D-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 0.000962904 -0.003323546 0.001594822 2 6 -0.002202607 -0.002909246 -0.001055257 3 1 -0.000622210 0.000017281 -0.000114025 4 1 -0.000073138 -0.001364039 0.001390472 5 1 0.002023708 -0.001208257 -0.001105497 6 1 0.001300651 -0.000690203 0.001273437 7 6 0.000705673 0.004099890 0.000468406 8 1 -0.001964358 0.000434299 0.000012930 9 6 0.003473437 0.003389825 -0.002233666 10 1 -0.001135049 -0.000427929 0.000989666 11 6 -0.001125472 0.001319306 -0.001102876 12 1 0.000488211 0.000019867 -0.000496397 13 1 -0.001235693 -0.000720507 0.000896149 14 6 0.000913155 0.001790758 -0.000011854 15 1 -0.000815429 -0.000300734 -0.000546899 16 1 -0.000693783 -0.000126767 0.000040589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004099890 RMS 0.001509928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006042942 RMS 0.001147983 Search for a local minimum. Step number 21 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 19 21 20 DE= 2.22D-04 DEPred=-6.03D-04 R=-3.68D-01 Trust test=-3.68D-01 RLast= 5.76D-01 DXMaxT set to 9.84D-02 ITU= -1 1 -1 1 -1 1 0 -1 0 0 0 1 -1 1 1 0 0 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00221 0.00665 0.01462 0.01631 Eigenvalues --- 0.02633 0.02752 0.02853 0.03447 0.04296 Eigenvalues --- 0.04363 0.05537 0.05621 0.08523 0.09268 Eigenvalues --- 0.11646 0.12659 0.13021 0.15571 0.15970 Eigenvalues --- 0.16003 0.16072 0.16189 0.20760 0.21539 Eigenvalues --- 0.21858 0.24780 0.27335 0.30852 0.31576 Eigenvalues --- 0.31668 0.31962 0.34373 0.36987 0.37162 Eigenvalues --- 0.37205 0.37229 0.37233 0.37397 0.41064 Eigenvalues --- 0.54114 0.83048 RFO step: Lambda=-2.78075225D-04 EMin= 1.26645781D-03 Quartic linear search produced a step of -0.58980. Iteration 1 RMS(Cart)= 0.08172879 RMS(Int)= 0.00461462 Iteration 2 RMS(Cart)= 0.00581230 RMS(Int)= 0.00005583 Iteration 3 RMS(Cart)= 0.00003366 RMS(Int)= 0.00004599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93765 -0.00060 -0.00697 0.00309 -0.00387 2.93378 R2 2.04696 0.00022 -0.00347 0.00742 0.00395 2.05092 R3 2.05025 0.00188 -0.00081 0.00773 0.00692 2.05717 R4 2.84279 0.00281 0.00770 0.00198 0.00967 2.85247 R5 2.04616 0.00075 -0.00232 0.00690 0.00458 2.05075 R6 2.05085 0.00095 -0.00090 0.00660 0.00570 2.05655 R7 2.86666 -0.00604 -0.01666 0.00508 -0.01159 2.85507 R8 2.03498 0.00002 0.00023 0.00030 0.00053 2.03551 R9 2.48760 -0.00043 0.00331 -0.00575 -0.00243 2.48516 R10 2.03514 0.00023 0.00022 -0.00008 0.00013 2.03527 R11 2.48480 0.00190 0.00430 -0.00289 0.00142 2.48622 R12 2.02995 0.00026 0.00072 -0.00021 0.00051 2.03046 R13 2.02871 -0.00006 -0.00035 0.00023 -0.00012 2.02859 R14 2.03046 0.00015 -0.00060 0.00140 0.00080 2.03125 R15 2.02888 -0.00022 0.00004 -0.00091 -0.00087 2.02801 A1 1.90075 0.00035 0.00156 0.00118 0.00272 1.90347 A2 1.89527 0.00017 0.00162 0.00209 0.00370 1.89897 A3 1.94686 -0.00076 0.00413 -0.00780 -0.00367 1.94319 A4 1.87834 -0.00018 -0.00151 0.00291 0.00140 1.87974 A5 1.92961 -0.00022 -0.00411 -0.00146 -0.00556 1.92406 A6 1.91140 0.00067 -0.00180 0.00350 0.00172 1.91312 A7 1.89209 0.00150 0.00970 0.00107 0.01077 1.90286 A8 1.89207 0.00065 0.00327 0.00506 0.00834 1.90040 A9 1.94213 0.00020 0.00059 0.00173 0.00233 1.94446 A10 1.87444 0.00040 0.00447 -0.00096 0.00347 1.87791 A11 1.93910 -0.00170 -0.01117 -0.00270 -0.01388 1.92521 A12 1.92202 -0.00094 -0.00635 -0.00404 -0.01041 1.91161 A13 2.02246 -0.00096 -0.01071 0.01020 -0.00065 2.02181 A14 2.18067 -0.00115 0.00282 -0.00918 -0.00650 2.17417 A15 2.08004 0.00211 0.00790 -0.00092 0.00683 2.08687 A16 2.01540 -0.00008 -0.00219 0.00719 0.00502 2.02042 A17 2.17828 0.00054 0.00070 -0.00261 -0.00190 2.17639 A18 2.08797 -0.00040 0.00240 -0.00408 -0.00166 2.08630 A19 2.12763 -0.00017 0.00125 -0.00484 -0.00365 2.12397 A20 2.12641 0.00009 0.00299 -0.00491 -0.00199 2.12442 A21 2.02911 0.00008 -0.00422 0.00990 0.00561 2.03471 A22 2.12657 0.00013 0.00132 -0.00382 -0.00250 2.12407 A23 2.12825 -0.00040 0.00213 -0.00617 -0.00403 2.12421 A24 2.02810 0.00029 -0.00331 0.01010 0.00680 2.03490 D1 1.08168 -0.00108 -0.00388 -0.01513 -0.01903 1.06265 D2 3.11128 0.00054 0.00858 -0.01298 -0.00441 3.10687 D3 -1.05576 -0.00008 0.00320 -0.01359 -0.01040 -1.06616 D4 3.12237 -0.00101 -0.00392 -0.00985 -0.01377 3.10860 D5 -1.13121 0.00061 0.00854 -0.00771 0.00084 -1.13037 D6 0.98493 -0.00001 0.00316 -0.00831 -0.00515 0.97979 D7 -1.05280 -0.00054 -0.00249 -0.00900 -0.01150 -1.06430 D8 0.97680 0.00107 0.00997 -0.00686 0.00312 0.97992 D9 3.09294 0.00045 0.00459 -0.00746 -0.00287 3.09007 D10 -0.92864 -0.00127 -0.15288 -0.06258 -0.21551 -1.14415 D11 2.15290 0.00013 -0.11563 -0.05320 -0.16875 1.98415 D12 -3.04644 -0.00105 -0.15481 -0.05778 -0.21268 3.02407 D13 0.03511 0.00035 -0.11756 -0.04841 -0.16592 -0.13081 D14 1.16992 -0.00110 -0.14940 -0.06263 -0.21209 0.95782 D15 -2.03172 0.00029 -0.11215 -0.05326 -0.16534 -2.19706 D16 -1.16082 0.00062 0.00164 0.05164 0.05327 -1.10755 D17 1.98540 -0.00009 -0.00396 0.02466 0.02071 2.00612 D18 3.01228 -0.00025 -0.00342 0.05094 0.04752 3.05981 D19 -0.12468 -0.00097 -0.00903 0.02397 0.01497 -0.10971 D20 0.93772 0.00094 0.00191 0.05643 0.05831 0.99603 D21 -2.19925 0.00022 -0.00370 0.02946 0.02575 -2.17349 D22 0.02511 -0.00051 -0.02191 0.02395 0.00205 0.02716 D23 3.14068 0.00086 -0.00188 0.02914 0.02727 -3.11524 D24 -3.11171 -0.00123 -0.02774 -0.00387 -0.03162 3.13985 D25 0.00386 0.00013 -0.00771 0.00132 -0.00640 -0.00254 D26 0.05066 -0.00128 -0.03868 0.01413 -0.02446 0.02620 D27 -3.08130 -0.00218 -0.04277 -0.00502 -0.04769 -3.12899 D28 3.12988 0.00018 0.00002 0.02422 0.02415 -3.12915 D29 -0.00207 -0.00072 -0.00407 0.00508 0.00092 -0.00116 Item Value Threshold Converged? Maximum Force 0.006043 0.000450 NO RMS Force 0.001148 0.000300 NO Maximum Displacement 0.352562 0.001800 NO RMS Displacement 0.084611 0.001200 NO Predicted change in Energy=-3.535972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394840 0.299443 1.504925 2 6 0 1.927380 0.547112 1.490540 3 1 0 0.120941 -0.278333 0.627983 4 1 0 0.143310 -0.292567 2.383175 5 1 0 2.186657 1.108517 0.598756 6 1 0 2.193819 1.156460 2.351964 7 6 0 2.696502 -0.752578 1.534014 8 1 0 2.565797 -1.345953 2.423432 9 6 0 -0.371374 1.599655 1.533875 10 1 0 -0.252715 2.193181 2.424727 11 6 0 -1.137596 2.039286 0.558909 12 1 0 -1.289419 1.470589 -0.339991 13 1 0 -1.652828 2.978662 0.625780 14 6 0 3.465860 -1.197166 0.564531 15 1 0 3.619084 -0.634193 -0.338231 16 1 0 3.973343 -2.140176 0.634564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552490 0.000000 3 H 1.085299 2.165314 0.000000 4 H 1.088607 2.164431 1.755392 0.000000 5 H 2.164798 1.085208 2.488250 3.053269 0.000000 6 H 2.165243 1.088277 3.054106 2.511023 1.753877 7 C 2.530858 1.510838 2.771157 2.729738 2.144369 8 H 2.874724 2.204895 3.215707 2.641910 3.081819 9 C 1.509461 2.528634 2.142394 2.136987 2.767523 10 H 2.202636 2.887050 3.078358 2.517440 3.234378 11 C 2.504068 3.533921 2.638189 3.225864 3.452329 12 H 2.758990 3.814636 2.446389 3.546416 3.618764 13 H 3.484832 4.413403 3.708676 4.124983 4.270810 14 C 3.543352 2.503381 3.469403 3.894239 2.636987 15 H 3.829446 2.757127 3.646534 4.427614 2.442710 16 H 4.417574 3.484276 4.278727 4.597874 3.707767 6 7 8 9 10 6 H 0.000000 7 C 2.136857 0.000000 8 H 2.530918 1.077146 0.000000 9 C 2.728718 3.865858 4.253809 0.000000 10 H 2.658122 4.262481 4.524321 1.077019 0.000000 11 C 3.884939 4.842070 5.352701 1.315649 2.070743 12 H 4.413417 4.933754 5.516531 2.090656 3.039829 13 H 4.593128 5.802043 6.303225 2.090077 2.411121 14 C 3.217539 1.315092 2.070692 4.846256 5.364939 15 H 3.531992 2.090568 3.040198 4.941519 5.533426 16 H 4.121162 2.089201 2.410814 5.802729 6.312070 11 12 13 14 15 11 C 0.000000 12 H 1.074471 0.000000 13 H 1.073482 1.827311 0.000000 14 C 5.627296 5.527002 6.606228 0.000000 15 H 5.529770 5.340741 6.463366 1.074893 0.000000 16 H 6.602676 6.456319 7.606338 1.073179 1.827517 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557947 -0.324622 0.538148 2 6 0 -0.555173 -0.300690 -0.543801 3 1 0 0.450833 0.546758 1.176189 4 1 0 0.424267 -1.208354 1.159608 5 1 0 -0.445398 0.596396 -1.144521 6 1 0 -0.423835 -1.156365 -1.203284 7 6 0 -1.930793 -0.349572 0.079026 8 1 0 -2.164217 -1.243870 0.632187 9 6 0 1.931481 -0.348144 -0.087411 10 1 0 2.174779 -1.234107 -0.649411 11 6 0 2.811323 0.626048 0.000672 12 1 0 2.609434 1.520070 0.561434 13 1 0 3.772267 0.563295 -0.473682 14 6 0 -2.815961 0.620591 0.010271 15 1 0 -2.618424 1.528129 -0.530793 16 1 0 -3.772650 0.546379 0.490845 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3021047 1.4265501 1.3803521 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3047222572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692562197 A.U. after 13 cycles Convg = 0.2613D-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 -0.000580340 -0.000688012 0.000336294 2 6 0.001414919 0.000309956 0.000769972 3 1 0.000503282 0.000586033 0.000951645 4 1 0.000308648 0.000604265 -0.001082785 5 1 -0.000287614 -0.000768786 0.000860165 6 1 -0.000604589 -0.000418126 -0.000711928 7 6 -0.001863345 0.000775482 -0.000017136 8 1 -0.000259078 0.000615533 0.000202689 9 6 0.000000774 -0.000399769 0.000603009 10 1 0.000736941 -0.000121938 -0.000041778 11 6 -0.000778167 -0.000286297 0.000197697 12 1 0.000123699 0.000517586 -0.000430116 13 1 -0.000004252 -0.000089933 -0.000492318 14 6 0.000600715 -0.000196023 -0.000827922 15 1 0.000130662 -0.000545207 0.000013074 16 1 0.000557745 0.000105234 -0.000330563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001863345 RMS 0.000614581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001813567 RMS 0.000483298 Search for a local minimum. Step number 22 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 19 21 20 22 DE= -2.56D-04 DEPred=-3.54D-04 R= 7.23D-01 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.6547D-01 5.1012D-01 Trust test= 7.23D-01 RLast= 1.70D-01 DXMaxT set to 1.65D-01 ITU= 1 -1 1 -1 1 -1 1 0 -1 0 0 0 1 -1 1 1 0 0 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00129 0.00216 0.00659 0.01486 0.01686 Eigenvalues --- 0.02727 0.02823 0.02931 0.03474 0.04318 Eigenvalues --- 0.04363 0.05528 0.05613 0.08335 0.09268 Eigenvalues --- 0.12013 0.12679 0.13822 0.15602 0.15981 Eigenvalues --- 0.16017 0.16069 0.16189 0.20789 0.21295 Eigenvalues --- 0.22014 0.24356 0.26738 0.30866 0.31570 Eigenvalues --- 0.31735 0.31929 0.34959 0.37053 0.37199 Eigenvalues --- 0.37220 0.37231 0.37254 0.38017 0.43075 Eigenvalues --- 0.54401 0.84077 RFO step: Lambda=-4.21900438D-05 EMin= 1.28928218D-03 Quartic linear search produced a step of -0.20914. Iteration 1 RMS(Cart)= 0.01543576 RMS(Int)= 0.00013209 Iteration 2 RMS(Cart)= 0.00017431 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93378 -0.00033 -0.00166 0.00083 -0.00083 2.93295 R2 2.05092 -0.00121 -0.00206 -0.00089 -0.00294 2.04797 R3 2.05717 -0.00127 -0.00173 -0.00125 -0.00299 2.05418 R4 2.85247 -0.00037 0.00071 -0.00054 0.00017 2.85264 R5 2.05075 -0.00117 -0.00178 -0.00096 -0.00274 2.04800 R6 2.05655 -0.00095 -0.00151 -0.00083 -0.00234 2.05420 R7 2.85507 -0.00110 -0.00349 -0.00006 -0.00354 2.85153 R8 2.03551 -0.00014 -0.00003 -0.00020 -0.00023 2.03529 R9 2.48516 0.00181 0.00168 0.00031 0.00199 2.48716 R10 2.03527 -0.00002 0.00005 -0.00007 -0.00003 2.03525 R11 2.48622 0.00097 0.00123 -0.00013 0.00110 2.48732 R12 2.03046 0.00007 0.00015 0.00015 0.00030 2.03075 R13 2.02859 -0.00011 -0.00010 -0.00007 -0.00017 2.02842 R14 2.03125 -0.00028 -0.00038 -0.00015 -0.00053 2.03073 R15 2.02801 0.00015 0.00020 0.00018 0.00038 2.02839 A1 1.90347 -0.00014 -0.00001 -0.00137 -0.00138 1.90208 A2 1.89897 -0.00004 -0.00020 -0.00037 -0.00058 1.89840 A3 1.94319 0.00004 0.00223 -0.00119 0.00104 1.94423 A4 1.87974 0.00000 -0.00083 0.00031 -0.00052 1.87923 A5 1.92406 0.00011 -0.00030 0.00130 0.00101 1.92507 A6 1.91312 0.00003 -0.00100 0.00135 0.00035 1.91347 A7 1.90286 0.00007 0.00119 -0.00104 0.00015 1.90301 A8 1.90040 -0.00026 -0.00059 -0.00110 -0.00168 1.89872 A9 1.94446 -0.00014 -0.00028 -0.00004 -0.00032 1.94414 A10 1.87791 0.00007 0.00086 0.00078 0.00164 1.87955 A11 1.92521 -0.00008 -0.00106 0.00040 -0.00066 1.92455 A12 1.91161 0.00034 -0.00008 0.00100 0.00093 1.91254 A13 2.02181 -0.00099 -0.00366 -0.00163 -0.00529 2.01652 A14 2.17417 0.00065 0.00236 0.00073 0.00310 2.17727 A15 2.08687 0.00035 0.00137 0.00099 0.00237 2.08924 A16 2.02042 -0.00058 -0.00183 -0.00141 -0.00323 2.01719 A17 2.17639 0.00011 0.00064 0.00020 0.00085 2.17723 A18 2.08630 0.00047 0.00120 0.00113 0.00233 2.08863 A19 2.12397 0.00030 0.00121 0.00076 0.00195 2.12593 A20 2.12442 0.00032 0.00148 0.00105 0.00251 2.12693 A21 2.03471 -0.00062 -0.00267 -0.00170 -0.00439 2.03033 A22 2.12407 0.00027 0.00099 0.00099 0.00198 2.12605 A23 2.12421 0.00041 0.00160 0.00091 0.00252 2.12673 A24 2.03490 -0.00068 -0.00260 -0.00190 -0.00450 2.03040 D1 1.06265 0.00001 0.00260 -0.00128 0.00132 1.06398 D2 3.10687 -0.00001 0.00397 -0.00154 0.00242 3.10929 D3 -1.06616 0.00016 0.00331 -0.00105 0.00226 -1.06390 D4 3.10860 -0.00009 0.00149 -0.00189 -0.00040 3.10821 D5 -1.13037 -0.00011 0.00285 -0.00215 0.00070 -1.12967 D6 0.97979 0.00005 0.00220 -0.00165 0.00054 0.98033 D7 -1.06430 -0.00006 0.00152 -0.00121 0.00031 -1.06398 D8 0.97992 -0.00008 0.00288 -0.00148 0.00141 0.98133 D9 3.09007 0.00008 0.00223 -0.00098 0.00125 3.09132 D10 -1.14415 0.00013 -0.00914 0.04517 0.03603 -1.10812 D11 1.98415 -0.00006 -0.00571 0.03742 0.03172 2.01587 D12 3.02407 0.00021 -0.01042 0.04682 0.03639 3.06046 D13 -0.13081 0.00002 -0.00699 0.03907 0.03209 -0.09873 D14 0.95782 0.00012 -0.00862 0.04483 0.03621 0.99403 D15 -2.19706 -0.00006 -0.00519 0.03708 0.03190 -2.16516 D16 -1.10755 -0.00012 -0.01056 0.00896 -0.00160 -1.10915 D17 2.00612 0.00016 -0.00574 0.01277 0.00703 2.01315 D18 3.05981 -0.00006 -0.01115 0.01004 -0.00112 3.05869 D19 -0.10971 0.00022 -0.00633 0.01384 0.00751 -0.10220 D20 0.99603 -0.00030 -0.01152 0.00823 -0.00330 0.99273 D21 -2.17349 -0.00002 -0.00670 0.01203 0.00534 -2.16815 D22 0.02716 -0.00025 -0.00820 -0.00084 -0.00903 0.01813 D23 -3.11524 -0.00044 -0.00637 -0.00421 -0.01057 -3.12581 D24 3.13985 0.00001 -0.00322 0.00305 -0.00018 3.13968 D25 -0.00254 -0.00017 -0.00139 -0.00031 -0.00171 -0.00426 D26 0.02620 -0.00034 -0.00860 -0.00259 -0.01118 0.01502 D27 -3.12899 0.00024 -0.00519 0.00739 0.00221 -3.12678 D28 -3.12915 -0.00054 -0.00504 -0.01063 -0.01569 3.13835 D29 -0.00116 0.00004 -0.00163 -0.00065 -0.00230 -0.00345 Item Value Threshold Converged? Maximum Force 0.001814 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.059185 0.001800 NO RMS Displacement 0.015445 0.001200 NO Predicted change in Energy=-4.059864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396363 0.302827 1.497847 2 6 0 1.929425 0.544798 1.492436 3 1 0 0.126804 -0.269988 0.618236 4 1 0 0.139224 -0.292022 2.370578 5 1 0 2.195099 1.108832 0.605975 6 1 0 2.191825 1.147351 2.358304 7 6 0 2.692150 -0.756607 1.532060 8 1 0 2.552333 -1.349886 2.420012 9 6 0 -0.366589 1.605011 1.528855 10 1 0 -0.221652 2.207964 2.409413 11 6 0 -1.154017 2.036212 0.566311 12 1 0 -1.320739 1.464230 -0.328041 13 1 0 -1.664968 2.977951 0.631317 14 6 0 3.471906 -1.198759 0.568358 15 1 0 3.633994 -0.635730 -0.332487 16 1 0 3.982442 -2.140244 0.639779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552050 0.000000 3 H 1.083741 2.162763 0.000000 4 H 1.087025 2.162457 1.752525 0.000000 5 H 2.163454 1.083757 2.485787 3.050055 0.000000 6 H 2.162705 1.087038 3.049754 2.507013 1.752755 7 C 2.528677 1.508965 2.766382 2.726972 2.141158 8 H 2.868807 2.199600 3.208702 2.635263 3.076303 9 C 1.509550 2.529241 2.142029 2.136136 2.767697 10 H 2.200555 2.869512 3.077334 2.526197 3.209542 11 C 2.505207 3.548188 2.638514 3.216912 3.475368 12 H 2.762456 3.837064 2.449149 3.535316 3.655107 13 H 3.486582 4.425091 3.709411 4.119814 4.288866 14 C 3.546502 2.504628 3.472004 3.895759 2.637543 15 H 3.835788 2.762164 3.652126 4.431491 2.448393 16 H 4.423216 3.485879 4.285355 4.602381 3.708401 6 7 8 9 10 6 H 0.000000 7 C 2.134962 0.000000 8 H 2.523880 1.077027 0.000000 9 C 2.728172 3.864342 4.248021 0.000000 10 H 2.636736 4.248372 4.511474 1.077006 0.000000 11 C 3.898200 4.850310 5.351532 1.316232 2.072637 12 H 4.433392 4.949279 5.520120 2.092435 3.042168 13 H 4.605262 5.808850 6.302003 2.091967 2.416126 14 C 3.216637 1.316146 2.072939 4.849509 5.351413 15 H 3.535476 2.092419 3.042410 4.948756 5.520020 16 H 4.119214 2.091763 2.416424 5.807880 6.301819 11 12 13 14 15 11 C 0.000000 12 H 1.074628 0.000000 13 H 1.073392 1.824887 0.000000 14 C 5.644839 5.555582 6.620903 0.000000 15 H 5.556273 5.381379 6.485879 1.074614 0.000000 16 H 6.620528 6.484801 7.621630 1.073379 1.824905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558562 -0.309069 0.538593 2 6 0 -0.559215 -0.311303 -0.538175 3 1 0 0.451669 0.575299 1.155813 4 1 0 0.428046 -1.176899 1.180045 5 1 0 -0.453344 0.570423 -1.159368 6 1 0 -0.429407 -1.182093 -1.175769 7 6 0 -1.930033 -0.345511 0.091636 8 1 0 -2.155809 -1.229036 0.664693 9 6 0 1.929981 -0.345495 -0.091190 10 1 0 2.156277 -1.230511 -0.661696 11 6 0 2.822849 0.617346 -0.000687 12 1 0 2.632159 1.516041 0.556815 13 1 0 3.781188 0.548261 -0.479209 14 6 0 -2.821990 0.617940 -0.000106 15 1 0 -2.631794 1.514466 -0.561233 16 1 0 -3.779907 0.550602 0.479480 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4155207 1.4210440 1.3767200 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2654050259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692600815 A.U. after 10 cycles Convg = 0.8592D-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 -0.000229320 0.000160698 -0.000060949 2 6 0.000347897 0.000106324 0.000056459 3 1 -0.000044030 0.000070121 0.000063562 4 1 -0.000008818 0.000103724 -0.000051872 5 1 -0.000079182 -0.000004814 0.000087107 6 1 -0.000071230 0.000005819 -0.000090901 7 6 -0.000164414 -0.000052038 -0.000118542 8 1 0.000064728 0.000024089 0.000035351 9 6 0.000008631 -0.000243968 -0.000126257 10 1 0.000007322 -0.000099653 0.000084547 11 6 0.000282364 -0.000004646 -0.000050262 12 1 -0.000096294 -0.000037061 0.000080279 13 1 -0.000016707 -0.000020738 0.000024776 14 6 -0.000039558 -0.000016421 0.000037274 15 1 0.000008123 -0.000000164 0.000031729 16 1 0.000030488 0.000008727 -0.000002301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347897 RMS 0.000103863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443679 RMS 0.000074036 Search for a local minimum. Step number 23 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 19 21 20 22 23 DE= -3.86D-05 DEPred=-4.06D-05 R= 9.51D-01 SS= 1.41D+00 RLast= 8.90D-02 DXNew= 2.7829D-01 2.6685D-01 Trust test= 9.51D-01 RLast= 8.90D-02 DXMaxT set to 2.67D-01 ITU= 1 1 -1 1 -1 1 -1 1 0 -1 0 0 0 1 -1 1 1 0 0 1 ITU= 1 1 0 Eigenvalues --- 0.00147 0.00214 0.00650 0.01507 0.01661 Eigenvalues --- 0.02790 0.02841 0.03120 0.03435 0.04306 Eigenvalues --- 0.04368 0.05518 0.05633 0.08321 0.09249 Eigenvalues --- 0.11928 0.12697 0.13684 0.15557 0.15989 Eigenvalues --- 0.16003 0.16175 0.16226 0.20714 0.21108 Eigenvalues --- 0.21959 0.24474 0.27045 0.31042 0.31574 Eigenvalues --- 0.31685 0.31956 0.35214 0.37059 0.37201 Eigenvalues --- 0.37222 0.37231 0.37242 0.37980 0.41456 Eigenvalues --- 0.54235 0.84527 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-9.06301848D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95786 0.04214 Iteration 1 RMS(Cart)= 0.00607697 RMS(Int)= 0.00001944 Iteration 2 RMS(Cart)= 0.00002721 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93295 0.00011 0.00004 0.00072 0.00076 2.93371 R2 2.04797 -0.00008 0.00012 -0.00044 -0.00031 2.04766 R3 2.05418 -0.00010 0.00013 -0.00049 -0.00037 2.05381 R4 2.85264 -0.00044 -0.00001 -0.00174 -0.00174 2.85089 R5 2.04800 -0.00009 0.00012 -0.00050 -0.00038 2.04762 R6 2.05420 -0.00009 0.00010 -0.00041 -0.00031 2.05389 R7 2.85153 -0.00002 0.00015 -0.00013 0.00002 2.85155 R8 2.03529 0.00001 0.00001 -0.00002 -0.00001 2.03528 R9 2.48716 -0.00005 -0.00008 0.00010 0.00002 2.48717 R10 2.03525 0.00001 0.00000 0.00004 0.00004 2.03528 R11 2.48732 -0.00016 -0.00005 -0.00015 -0.00019 2.48712 R12 2.03075 -0.00003 -0.00001 -0.00009 -0.00010 2.03065 R13 2.02842 -0.00001 0.00001 -0.00002 -0.00001 2.02841 R14 2.03073 -0.00003 0.00002 -0.00011 -0.00009 2.03064 R15 2.02839 0.00001 -0.00002 0.00006 0.00005 2.02844 A1 1.90208 0.00006 0.00006 0.00025 0.00031 1.90240 A2 1.89840 0.00004 0.00002 -0.00015 -0.00013 1.89827 A3 1.94423 -0.00004 -0.00004 -0.00029 -0.00033 1.94390 A4 1.87923 0.00000 0.00002 0.00030 0.00032 1.87955 A5 1.92507 -0.00001 -0.00004 0.00036 0.00032 1.92538 A6 1.91347 -0.00004 -0.00001 -0.00046 -0.00047 1.91299 A7 1.90301 -0.00003 -0.00001 -0.00088 -0.00089 1.90212 A8 1.89872 0.00000 0.00007 -0.00068 -0.00061 1.89811 A9 1.94414 -0.00008 0.00001 -0.00032 -0.00031 1.94383 A10 1.87955 -0.00002 -0.00007 0.00000 -0.00007 1.87948 A11 1.92455 0.00008 0.00003 0.00099 0.00102 1.92557 A12 1.91254 0.00006 -0.00004 0.00087 0.00083 1.91338 A13 2.01652 -0.00001 0.00022 -0.00028 -0.00005 2.01647 A14 2.17727 0.00003 -0.00013 0.00042 0.00029 2.17756 A15 2.08924 -0.00003 -0.00010 -0.00010 -0.00020 2.08904 A16 2.01719 -0.00011 0.00014 -0.00094 -0.00080 2.01639 A17 2.17723 0.00000 -0.00004 0.00019 0.00016 2.17739 A18 2.08863 0.00011 -0.00010 0.00073 0.00063 2.08926 A19 2.12593 0.00001 -0.00008 0.00018 0.00009 2.12602 A20 2.12693 -0.00002 -0.00011 0.00011 0.00001 2.12694 A21 2.03033 0.00001 0.00018 -0.00029 -0.00011 2.03022 A22 2.12605 -0.00002 -0.00008 -0.00002 -0.00010 2.12595 A23 2.12673 0.00003 -0.00011 0.00039 0.00029 2.12702 A24 2.03040 -0.00001 0.00019 -0.00038 -0.00019 2.03021 D1 1.06398 -0.00001 -0.00006 -0.00145 -0.00150 1.06247 D2 3.10929 -0.00005 -0.00010 -0.00232 -0.00242 3.10687 D3 -1.06390 -0.00003 -0.00010 -0.00188 -0.00198 -1.06588 D4 3.10821 0.00005 0.00002 -0.00103 -0.00102 3.10719 D5 -1.12967 0.00000 -0.00003 -0.00190 -0.00193 -1.13160 D6 0.98033 0.00002 -0.00002 -0.00147 -0.00149 0.97884 D7 -1.06398 0.00000 -0.00001 -0.00188 -0.00190 -1.06588 D8 0.98133 -0.00005 -0.00006 -0.00275 -0.00281 0.97852 D9 3.09132 -0.00003 -0.00005 -0.00232 -0.00237 3.08895 D10 -1.10812 0.00000 -0.00152 -0.00695 -0.00847 -1.11659 D11 2.01587 0.00001 -0.00134 -0.00828 -0.00962 2.00626 D12 3.06046 -0.00004 -0.00153 -0.00732 -0.00886 3.05161 D13 -0.09873 -0.00003 -0.00135 -0.00865 -0.01000 -0.10873 D14 0.99403 -0.00001 -0.00153 -0.00763 -0.00915 0.98488 D15 -2.16516 0.00000 -0.00134 -0.00896 -0.01030 -2.17546 D16 -1.10915 -0.00004 0.00007 -0.00819 -0.00812 -1.11727 D17 2.01315 0.00001 -0.00030 -0.00550 -0.00580 2.00735 D18 3.05869 0.00000 0.00005 -0.00753 -0.00749 3.05120 D19 -0.10220 0.00005 -0.00032 -0.00484 -0.00516 -0.10736 D20 0.99273 -0.00006 0.00014 -0.00867 -0.00853 0.98420 D21 -2.16815 -0.00001 -0.00022 -0.00598 -0.00620 -2.17436 D22 0.01813 -0.00001 0.00038 -0.00077 -0.00039 0.01774 D23 -3.12581 -0.00005 0.00045 -0.00225 -0.00180 -3.12761 D24 3.13968 0.00004 0.00001 0.00203 0.00203 -3.14147 D25 -0.00426 0.00000 0.00007 0.00055 0.00062 -0.00364 D26 0.01502 0.00011 0.00047 0.00354 0.00402 0.01904 D27 -3.12678 -0.00003 -0.00009 0.00047 0.00037 -3.12640 D28 3.13835 0.00011 0.00066 0.00215 0.00281 3.14116 D29 -0.00345 -0.00002 0.00010 -0.00093 -0.00083 -0.00428 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.018012 0.001800 NO RMS Displacement 0.006078 0.001200 NO Predicted change in Energy=-1.974402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395762 0.301380 1.497896 2 6 0 1.928807 0.546009 1.491779 3 1 0 0.126397 -0.271246 0.618306 4 1 0 0.140229 -0.293923 2.370545 5 1 0 2.192265 1.109638 0.604646 6 1 0 2.189663 1.150458 2.356586 7 6 0 2.693353 -0.754289 1.532947 8 1 0 2.560640 -1.342845 2.425118 9 6 0 -0.368471 1.601700 1.530679 10 1 0 -0.229592 2.199559 2.415700 11 6 0 -1.148991 2.037796 0.564861 12 1 0 -1.311207 1.469450 -0.332570 13 1 0 -1.661202 2.978733 0.631475 14 6 0 3.468689 -1.199907 0.567263 15 1 0 3.625198 -0.640855 -0.336984 16 1 0 3.982063 -2.139719 0.640707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552453 0.000000 3 H 1.083576 2.163226 0.000000 4 H 1.086830 2.162575 1.752440 0.000000 5 H 2.163007 1.083555 2.484923 3.049465 0.000000 6 H 2.162490 1.086874 3.049579 2.507312 1.752418 7 C 2.528752 1.508973 2.767519 2.726160 2.141741 8 H 2.872266 2.199569 3.215343 2.638485 3.076441 9 C 1.508628 2.528534 2.141319 2.134839 2.767134 10 H 2.199208 2.871680 3.076074 2.521162 3.214535 11 C 2.504388 3.543649 2.638399 3.218617 3.468004 12 H 2.762017 3.831277 2.449672 3.538782 3.644469 13 H 3.485686 4.421136 3.709185 4.120655 4.282925 14 C 3.544407 2.504833 3.469284 3.892464 2.639063 15 H 3.831951 2.762384 3.645655 4.426746 2.450345 16 H 4.422137 3.486161 4.284607 4.599890 3.709852 6 7 8 9 10 6 H 0.000000 7 C 2.135450 0.000000 8 H 2.521682 1.077024 0.000000 9 C 2.725764 3.863347 4.248536 0.000000 10 H 2.637594 4.248303 4.509336 1.077025 0.000000 11 C 3.891562 4.847322 5.352630 1.316129 2.072936 12 H 4.425992 4.945874 5.523137 2.092352 3.042357 13 H 4.598670 5.806053 6.302154 2.091876 2.416625 14 C 3.218975 1.316156 2.072827 4.847780 5.352604 15 H 3.539052 2.092330 3.042249 4.946374 5.523100 16 H 4.120947 2.091957 2.416521 5.806670 6.302220 11 12 13 14 15 11 C 0.000000 12 H 1.074575 0.000000 13 H 1.073388 1.824778 0.000000 14 C 5.639653 5.548205 6.616717 0.000000 15 H 5.548096 5.368566 6.479611 1.074568 0.000000 16 H 6.617031 6.480130 7.618733 1.073403 1.824781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558094 -0.310238 0.539605 2 6 0 -0.557745 -0.309617 -0.539752 3 1 0 0.450842 0.572801 1.158376 4 1 0 0.425840 -1.179344 1.178638 5 1 0 -0.450138 0.574099 -1.157456 6 1 0 -0.425271 -1.178000 -1.179798 7 6 0 -1.929652 -0.346822 0.087533 8 1 0 -2.158677 -1.235829 0.650732 9 6 0 1.929730 -0.346985 -0.087471 10 1 0 2.158359 -1.235204 -0.652077 11 6 0 2.819626 0.618974 -0.002605 12 1 0 2.627044 1.519530 0.551132 13 1 0 3.778721 0.549377 -0.479526 14 6 0 -2.820025 0.618752 0.002844 15 1 0 -2.627407 1.519907 -0.549890 16 1 0 -3.779481 0.548284 0.478946 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3906963 1.4230145 1.3780674 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3054827516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602042 A.U. after 9 cycles Convg = 0.8948D-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 0.000003588 -0.000113690 0.000033212 2 6 -0.000041655 -0.000047117 -0.000004131 3 1 0.000002934 -0.000015391 -0.000024843 4 1 -0.000005825 -0.000055943 0.000007884 5 1 0.000039832 -0.000002078 -0.000042177 6 1 0.000044281 -0.000014234 -0.000008383 7 6 0.000074247 0.000073706 0.000028382 8 1 -0.000039026 -0.000019460 -0.000011179 9 6 0.000026587 0.000130219 -0.000056558 10 1 -0.000022245 0.000020930 -0.000002268 11 6 -0.000075770 -0.000016009 0.000066925 12 1 0.000029873 -0.000005095 -0.000016238 13 1 0.000018936 0.000009171 0.000000243 14 6 0.000006656 0.000053352 0.000048627 15 1 -0.000015413 0.000008671 -0.000020632 16 1 -0.000047000 -0.000007031 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130219 RMS 0.000041743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000131283 RMS 0.000030933 Search for a local minimum. Step number 24 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 19 21 20 22 23 24 DE= -1.23D-06 DEPred=-1.97D-06 R= 6.21D-01 SS= 1.41D+00 RLast= 3.01D-02 DXNew= 4.4879D-01 9.0208D-02 Trust test= 6.21D-01 RLast= 3.01D-02 DXMaxT set to 2.67D-01 ITU= 1 1 1 -1 1 -1 1 -1 1 0 -1 0 0 0 1 -1 1 1 0 0 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00219 0.00614 0.01508 0.01714 Eigenvalues --- 0.02814 0.02869 0.03203 0.03588 0.04328 Eigenvalues --- 0.04378 0.05522 0.05638 0.08278 0.09486 Eigenvalues --- 0.11868 0.12697 0.13782 0.15509 0.15994 Eigenvalues --- 0.16016 0.16187 0.16243 0.20509 0.21092 Eigenvalues --- 0.22016 0.24412 0.27669 0.31195 0.31574 Eigenvalues --- 0.31916 0.32718 0.35171 0.37059 0.37201 Eigenvalues --- 0.37221 0.37232 0.37270 0.38126 0.40410 Eigenvalues --- 0.54341 0.84046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-1.46257728D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71780 0.27111 0.01109 Iteration 1 RMS(Cart)= 0.00226685 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93371 0.00003 -0.00021 0.00021 0.00000 2.93371 R2 2.04766 0.00003 0.00012 -0.00005 0.00007 2.04773 R3 2.05381 0.00004 0.00014 -0.00006 0.00008 2.05389 R4 2.85089 0.00013 0.00049 -0.00013 0.00036 2.85126 R5 2.04762 0.00004 0.00014 -0.00004 0.00010 2.04772 R6 2.05389 0.00000 0.00011 -0.00011 0.00001 2.05390 R7 2.85155 -0.00010 0.00003 -0.00022 -0.00019 2.85136 R8 2.03528 0.00001 0.00000 0.00001 0.00001 2.03529 R9 2.48717 -0.00007 -0.00003 -0.00003 -0.00005 2.48712 R10 2.03528 0.00001 -0.00001 0.00002 0.00001 2.03529 R11 2.48712 -0.00003 0.00004 -0.00005 -0.00001 2.48711 R12 2.03065 0.00001 0.00002 0.00000 0.00002 2.03068 R13 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R14 2.03064 0.00002 0.00003 0.00000 0.00003 2.03067 R15 2.02844 -0.00002 -0.00002 -0.00001 -0.00003 2.02841 A1 1.90240 0.00001 -0.00007 0.00008 0.00001 1.90241 A2 1.89827 0.00001 0.00004 0.00006 0.00010 1.89837 A3 1.94390 -0.00005 0.00008 -0.00023 -0.00015 1.94375 A4 1.87955 -0.00002 -0.00009 -0.00001 -0.00009 1.87945 A5 1.92538 0.00002 -0.00010 0.00007 -0.00004 1.92535 A6 1.91299 0.00003 0.00013 0.00004 0.00017 1.91317 A7 1.90212 0.00003 0.00025 -0.00002 0.00023 1.90235 A8 1.89811 0.00003 0.00019 0.00006 0.00025 1.89837 A9 1.94383 -0.00001 0.00009 -0.00010 -0.00001 1.94382 A10 1.87948 0.00000 0.00000 -0.00002 -0.00002 1.87946 A11 1.92557 -0.00002 -0.00028 0.00008 -0.00020 1.92536 A12 1.91338 -0.00003 -0.00025 0.00000 -0.00025 1.91313 A13 2.01647 0.00002 0.00007 -0.00007 0.00001 2.01647 A14 2.17756 -0.00005 -0.00012 -0.00001 -0.00012 2.17743 A15 2.08904 0.00003 0.00003 0.00007 0.00010 2.08914 A16 2.01639 0.00003 0.00026 -0.00018 0.00008 2.01647 A17 2.17739 0.00001 -0.00005 0.00007 0.00002 2.17741 A18 2.08926 -0.00003 -0.00020 0.00012 -0.00009 2.08918 A19 2.12602 -0.00002 -0.00005 -0.00002 -0.00006 2.12596 A20 2.12694 0.00000 -0.00003 0.00003 0.00000 2.12694 A21 2.03022 0.00002 0.00008 -0.00001 0.00007 2.03029 A22 2.12595 0.00000 0.00001 0.00001 0.00001 2.12596 A23 2.12702 -0.00002 -0.00011 0.00003 -0.00008 2.12693 A24 2.03021 0.00002 0.00010 -0.00003 0.00007 2.03029 D1 1.06247 -0.00002 0.00041 -0.00114 -0.00073 1.06174 D2 3.10687 0.00001 0.00066 -0.00114 -0.00048 3.10639 D3 -1.06588 -0.00001 0.00053 -0.00116 -0.00063 -1.06651 D4 3.10719 -0.00003 0.00029 -0.00107 -0.00078 3.10641 D5 -1.13160 0.00000 0.00054 -0.00107 -0.00053 -1.13213 D6 0.97884 -0.00002 0.00041 -0.00109 -0.00068 0.97816 D7 -1.06588 -0.00001 0.00053 -0.00113 -0.00060 -1.06648 D8 0.97852 0.00002 0.00078 -0.00113 -0.00035 0.97817 D9 3.08895 0.00000 0.00066 -0.00115 -0.00049 3.08846 D10 -1.11659 -0.00001 0.00199 0.00070 0.00269 -1.11390 D11 2.00626 0.00001 0.00236 0.00146 0.00382 2.01008 D12 3.05161 0.00001 0.00210 0.00071 0.00280 3.05441 D13 -0.10873 0.00002 0.00247 0.00147 0.00393 -0.10480 D14 0.98488 0.00000 0.00218 0.00065 0.00283 0.98771 D15 -2.17546 0.00001 0.00255 0.00141 0.00396 -2.17149 D16 -1.11727 0.00002 0.00231 0.00083 0.00315 -1.11413 D17 2.00735 -0.00001 0.00156 0.00074 0.00230 2.00965 D18 3.05120 0.00001 0.00213 0.00087 0.00300 3.05420 D19 -0.10736 -0.00002 0.00137 0.00078 0.00215 -0.10521 D20 0.98420 0.00004 0.00244 0.00085 0.00329 0.98750 D21 -2.17436 0.00001 0.00169 0.00076 0.00245 -2.17191 D22 0.01774 0.00000 0.00021 -0.00030 -0.00009 0.01765 D23 -3.12761 0.00005 0.00063 0.00039 0.00102 -3.12659 D24 -3.14147 -0.00003 -0.00057 -0.00040 -0.00097 3.14074 D25 -0.00364 0.00002 -0.00016 0.00029 0.00014 -0.00350 D26 0.01904 -0.00003 -0.00101 -0.00004 -0.00105 0.01799 D27 -3.12640 0.00001 -0.00013 -0.00019 -0.00032 -3.12672 D28 3.14116 -0.00002 -0.00062 0.00075 0.00013 3.14129 D29 -0.00428 0.00002 0.00026 0.00060 0.00086 -0.00342 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008077 0.001800 NO RMS Displacement 0.002267 0.001200 NO Predicted change in Energy=-3.128775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395940 0.301755 1.497019 2 6 0 1.929096 0.545706 1.491229 3 1 0 0.126432 -0.270409 0.617128 4 1 0 0.139908 -0.293855 2.369361 5 1 0 2.193290 1.108963 0.604015 6 1 0 2.190291 1.150094 2.355981 7 6 0 2.692996 -0.754842 1.532857 8 1 0 2.557436 -1.344590 2.423820 9 6 0 -0.367624 1.602685 1.530038 10 1 0 -0.226577 2.201495 2.414078 11 6 0 -1.150943 2.037598 0.565961 12 1 0 -1.315481 1.468237 -0.330418 13 1 0 -1.662680 2.978777 0.632758 14 6 0 3.470260 -1.199698 0.568412 15 1 0 3.628867 -0.639789 -0.334959 16 1 0 3.982391 -2.140185 0.641675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552453 0.000000 3 H 1.083611 2.163259 0.000000 4 H 1.086870 2.162677 1.752442 0.000000 5 H 2.163216 1.083608 2.484903 3.049709 0.000000 6 H 2.162681 1.086878 3.049746 2.507836 1.752451 7 C 2.528665 1.508874 2.767758 2.725896 2.141547 8 H 2.870797 2.199490 3.213686 2.636561 3.076397 9 C 1.508821 2.528564 2.141490 2.135162 2.767591 10 H 2.199440 2.870577 3.076354 2.522515 3.213364 11 C 2.504569 3.545208 2.638409 3.217797 3.470980 12 H 2.762095 3.833633 2.449459 3.537221 3.648797 13 H 3.485873 4.422404 3.709229 4.120101 4.285502 14 C 3.545154 2.504639 3.470899 3.892971 2.638530 15 H 3.833335 2.762169 3.648282 4.427850 2.449630 16 H 4.422365 3.485940 4.285450 4.599839 3.709349 6 7 8 9 10 6 H 0.000000 7 C 2.135188 0.000000 8 H 2.522469 1.077030 0.000000 9 C 2.725793 3.863333 4.247500 0.000000 10 H 2.636298 4.247398 4.508386 1.077031 0.000000 11 C 3.893029 4.848554 5.351907 1.316124 2.072885 12 H 4.428136 4.947905 5.522437 2.092321 3.042308 13 H 4.599887 5.807065 6.301491 2.091868 2.416539 14 C 3.217957 1.316127 2.072867 4.848447 5.351748 15 H 3.537561 2.092326 3.042296 4.947610 5.522187 16 H 4.120244 2.091870 2.416508 5.806970 6.301350 11 12 13 14 15 11 C 0.000000 12 H 1.074588 0.000000 13 H 1.073385 1.824824 0.000000 14 C 5.642305 5.552396 6.618978 0.000000 15 H 5.552174 5.374976 6.483129 1.074585 0.000000 16 H 6.618967 6.483296 7.620412 1.073388 1.824824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558248 -0.309002 0.539406 2 6 0 -0.558239 -0.309407 -0.539282 3 1 0 0.451529 0.574784 1.157264 4 1 0 0.426274 -1.177334 1.179616 5 1 0 -0.451490 0.573941 -1.157752 6 1 0 -0.426232 -1.178200 -1.178873 7 6 0 -1.929665 -0.346536 0.088821 8 1 0 -2.157006 -1.233903 0.655293 9 6 0 1.929585 -0.346523 -0.088740 10 1 0 2.156839 -1.234191 -0.654776 11 6 0 2.821169 0.617716 -0.002119 12 1 0 2.630049 1.517640 0.553174 13 1 0 3.779935 0.547533 -0.479609 14 6 0 -2.821135 0.617782 0.001860 15 1 0 -2.629777 1.517643 -0.553447 16 1 0 -3.779889 0.547903 0.479427 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4100027 1.4221199 1.3775512 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2954327985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692602348 A.U. after 9 cycles Convg = 0.1834D-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 0.000015968 0.000002769 0.000002790 2 6 0.000001663 -0.000025346 0.000001880 3 1 0.000000979 0.000001598 -0.000006478 4 1 -0.000001193 -0.000008955 0.000005785 5 1 0.000006692 -0.000002645 -0.000008141 6 1 -0.000000973 0.000006325 -0.000001313 7 6 0.000014094 0.000015619 -0.000011206 8 1 0.000000714 -0.000002506 0.000001544 9 6 -0.000039210 -0.000006169 -0.000003117 10 1 0.000009622 0.000012901 -0.000007635 11 6 -0.000002379 -0.000001500 0.000012995 12 1 0.000013271 0.000002124 -0.000005075 13 1 0.000003042 0.000000741 0.000005640 14 6 -0.000028208 -0.000008996 0.000000570 15 1 0.000006115 0.000010475 0.000003766 16 1 -0.000000198 0.000003564 0.000007997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039210 RMS 0.000010468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023906 RMS 0.000006726 Search for a local minimum. Step number 25 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 19 21 20 22 23 24 25 DE= -3.06D-07 DEPred=-3.13D-07 R= 9.78D-01 Trust test= 9.78D-01 RLast= 1.11D-02 DXMaxT set to 2.67D-01 ITU= 0 1 1 1 -1 1 -1 1 -1 1 0 -1 0 0 0 1 -1 1 1 0 ITU= 0 1 1 1 0 Eigenvalues --- 0.00186 0.00218 0.00540 0.01566 0.01698 Eigenvalues --- 0.02822 0.02911 0.03148 0.03846 0.04320 Eigenvalues --- 0.04408 0.05515 0.05637 0.08279 0.09465 Eigenvalues --- 0.12003 0.12728 0.13730 0.15491 0.15998 Eigenvalues --- 0.16014 0.16193 0.16240 0.20543 0.21233 Eigenvalues --- 0.21999 0.24648 0.27477 0.31009 0.31565 Eigenvalues --- 0.31828 0.31953 0.34922 0.37061 0.37200 Eigenvalues --- 0.37221 0.37232 0.37256 0.38043 0.40378 Eigenvalues --- 0.54311 0.83017 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-9.15921226D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.83074 0.10636 0.05920 0.00369 Iteration 1 RMS(Cart)= 0.00052524 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93371 0.00000 -0.00004 0.00007 0.00002 2.93373 R2 2.04773 0.00000 0.00002 0.00000 0.00002 2.04775 R3 2.05389 0.00001 0.00002 0.00002 0.00004 2.05392 R4 2.85126 0.00001 0.00005 0.00000 0.00005 2.85131 R5 2.04772 0.00001 0.00002 0.00001 0.00003 2.04775 R6 2.05390 0.00000 0.00003 -0.00001 0.00001 2.05392 R7 2.85136 -0.00002 0.00004 -0.00011 -0.00006 2.85129 R8 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R9 2.48712 -0.00002 0.00000 -0.00004 -0.00004 2.48708 R10 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R11 2.48711 -0.00002 0.00001 -0.00003 -0.00002 2.48709 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 A1 1.90241 -0.00001 -0.00002 -0.00003 -0.00004 1.90236 A2 1.89837 0.00000 -0.00001 0.00002 0.00001 1.89838 A3 1.94375 0.00001 0.00004 -0.00005 -0.00001 1.94374 A4 1.87945 0.00000 0.00000 0.00001 0.00000 1.87946 A5 1.92535 0.00000 -0.00002 0.00002 0.00000 1.92535 A6 1.91317 0.00000 0.00000 0.00004 0.00004 1.91320 A7 1.90235 0.00000 0.00002 0.00001 0.00002 1.90237 A8 1.89837 0.00000 0.00000 0.00002 0.00002 1.89839 A9 1.94382 0.00000 0.00002 -0.00005 -0.00003 1.94379 A10 1.87946 0.00000 0.00000 -0.00001 -0.00001 1.87946 A11 1.92536 0.00000 -0.00003 -0.00001 -0.00004 1.92533 A12 1.91313 0.00000 -0.00001 0.00004 0.00003 1.91316 A13 2.01647 0.00000 0.00002 0.00000 0.00002 2.01649 A14 2.17743 0.00000 -0.00001 -0.00002 -0.00003 2.17741 A15 2.08914 0.00000 -0.00001 0.00001 0.00000 2.08914 A16 2.01647 0.00000 0.00005 -0.00004 0.00001 2.01648 A17 2.17741 0.00001 -0.00002 0.00005 0.00003 2.17744 A18 2.08918 -0.00001 -0.00003 -0.00002 -0.00005 2.08913 A19 2.12596 0.00000 0.00000 -0.00002 -0.00002 2.12593 A20 2.12694 -0.00001 -0.00001 -0.00002 -0.00003 2.12690 A21 2.03029 0.00001 0.00001 0.00005 0.00006 2.03034 A22 2.12596 0.00000 0.00000 -0.00001 -0.00002 2.12594 A23 2.12693 -0.00001 -0.00001 -0.00003 -0.00004 2.12689 A24 2.03029 0.00001 0.00002 0.00004 0.00006 2.03034 D1 1.06174 0.00000 0.00021 -0.00076 -0.00055 1.06119 D2 3.10639 0.00000 0.00023 -0.00076 -0.00053 3.10585 D3 -1.06651 0.00000 0.00022 -0.00072 -0.00050 -1.06701 D4 3.10641 -0.00001 0.00020 -0.00076 -0.00056 3.10585 D5 -1.13213 0.00000 0.00021 -0.00075 -0.00055 -1.13268 D6 0.97816 0.00000 0.00021 -0.00072 -0.00051 0.97765 D7 -1.06648 0.00000 0.00022 -0.00074 -0.00052 -1.06700 D8 0.97817 0.00000 0.00023 -0.00073 -0.00050 0.97767 D9 3.08846 0.00000 0.00023 -0.00069 -0.00047 3.08799 D10 -1.11390 0.00000 -0.00006 -0.00044 -0.00050 -1.11440 D11 2.01008 -0.00001 -0.00016 -0.00086 -0.00102 2.00906 D12 3.05441 0.00000 -0.00005 -0.00039 -0.00044 3.05397 D13 -0.10480 0.00000 -0.00016 -0.00081 -0.00096 -0.10576 D14 0.98771 0.00000 -0.00004 -0.00043 -0.00047 0.98724 D15 -2.17149 0.00000 -0.00014 -0.00085 -0.00099 -2.17249 D16 -1.11413 0.00000 -0.00002 0.00014 0.00012 -1.11400 D17 2.00965 0.00000 -0.00005 -0.00003 -0.00008 2.00957 D18 3.05420 0.00000 -0.00003 0.00017 0.00014 3.05434 D19 -0.10521 0.00000 -0.00007 0.00001 -0.00006 -0.10527 D20 0.98750 0.00000 -0.00001 0.00016 0.00015 0.98765 D21 -2.17191 0.00000 -0.00004 -0.00001 -0.00005 -2.17196 D22 0.01765 0.00001 0.00007 0.00027 0.00034 0.01800 D23 -3.12659 0.00000 -0.00002 0.00005 0.00003 -3.12656 D24 3.14074 0.00001 0.00004 0.00010 0.00014 3.14088 D25 -0.00350 -0.00001 -0.00006 -0.00012 -0.00018 -0.00368 D26 0.01799 -0.00001 -0.00003 -0.00002 -0.00005 0.01794 D27 -3.12672 0.00000 0.00002 0.00033 0.00036 -3.12636 D28 3.14129 -0.00002 -0.00014 -0.00045 -0.00059 3.14070 D29 -0.00342 0.00000 -0.00009 -0.00010 -0.00019 -0.00360 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001726 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-2.769091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5525 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.077 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.077 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.9998 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7686 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.3688 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.6848 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.3142 -DE/DX = 0.0 ! ! A6 A(4,1,9) 109.6163 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.9967 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.7684 -DE/DX = 0.0 ! ! A9 A(1,2,7) 111.3727 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.6853 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.3153 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.6142 -DE/DX = 0.0 ! ! A13 A(2,7,8) 115.5354 -DE/DX = 0.0 ! ! A14 A(2,7,14) 124.7578 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6991 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5352 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.7562 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.7011 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8083 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8646 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3269 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8087 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8643 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3269 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 60.8332 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 177.9828 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -61.1064 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 177.9841 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -64.8663 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) 56.0445 -DE/DX = 0.0 ! ! D7 D(9,1,2,5) -61.1047 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) 56.0449 -DE/DX = 0.0 ! ! D9 D(9,1,2,7) 176.9557 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -63.8219 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 115.1691 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 175.0047 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -6.0043 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 56.5915 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -124.4175 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -63.8348 -DE/DX = 0.0 ! ! D17 D(1,2,7,14) 115.1446 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 174.9925 -DE/DX = 0.0 ! ! D19 D(5,2,7,14) -6.0281 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) 56.5795 -DE/DX = 0.0 ! ! D21 D(6,2,7,14) -124.4411 -DE/DX = 0.0 ! ! D22 D(2,7,14,15) 1.0115 -DE/DX = 0.0 ! ! D23 D(2,7,14,16) -179.1406 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9513 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.2008 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 1.0308 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.1477 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9827 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1959 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.395940 0.301755 1.497019 2 6 0 1.929096 0.545706 1.491229 3 1 0 0.126432 -0.270409 0.617128 4 1 0 0.139908 -0.293855 2.369361 5 1 0 2.193290 1.108963 0.604015 6 1 0 2.190291 1.150094 2.355981 7 6 0 2.692996 -0.754842 1.532857 8 1 0 2.557436 -1.344590 2.423820 9 6 0 -0.367624 1.602685 1.530038 10 1 0 -0.226577 2.201495 2.414078 11 6 0 -1.150943 2.037598 0.565961 12 1 0 -1.315481 1.468237 -0.330418 13 1 0 -1.662680 2.978777 0.632758 14 6 0 3.470260 -1.199698 0.568412 15 1 0 3.628867 -0.639789 -0.334959 16 1 0 3.982391 -2.140185 0.641675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552453 0.000000 3 H 1.083611 2.163259 0.000000 4 H 1.086870 2.162677 1.752442 0.000000 5 H 2.163216 1.083608 2.484903 3.049709 0.000000 6 H 2.162681 1.086878 3.049746 2.507836 1.752451 7 C 2.528665 1.508874 2.767758 2.725896 2.141547 8 H 2.870797 2.199490 3.213686 2.636561 3.076397 9 C 1.508821 2.528564 2.141490 2.135162 2.767591 10 H 2.199440 2.870577 3.076354 2.522515 3.213364 11 C 2.504569 3.545208 2.638409 3.217797 3.470980 12 H 2.762095 3.833633 2.449459 3.537221 3.648797 13 H 3.485873 4.422404 3.709229 4.120101 4.285502 14 C 3.545154 2.504639 3.470899 3.892971 2.638530 15 H 3.833335 2.762169 3.648282 4.427850 2.449630 16 H 4.422365 3.485940 4.285450 4.599839 3.709349 6 7 8 9 10 6 H 0.000000 7 C 2.135188 0.000000 8 H 2.522469 1.077030 0.000000 9 C 2.725793 3.863333 4.247500 0.000000 10 H 2.636298 4.247398 4.508386 1.077031 0.000000 11 C 3.893029 4.848554 5.351907 1.316124 2.072885 12 H 4.428136 4.947905 5.522437 2.092321 3.042308 13 H 4.599887 5.807065 6.301491 2.091868 2.416539 14 C 3.217957 1.316127 2.072867 4.848447 5.351748 15 H 3.537561 2.092326 3.042296 4.947610 5.522187 16 H 4.120244 2.091870 2.416508 5.806970 6.301350 11 12 13 14 15 11 C 0.000000 12 H 1.074588 0.000000 13 H 1.073385 1.824824 0.000000 14 C 5.642305 5.552396 6.618978 0.000000 15 H 5.552174 5.374976 6.483129 1.074585 0.000000 16 H 6.618967 6.483296 7.620412 1.073388 1.824824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.558248 -0.309002 0.539406 2 6 0 -0.558239 -0.309407 -0.539282 3 1 0 0.451529 0.574784 1.157264 4 1 0 0.426274 -1.177334 1.179616 5 1 0 -0.451490 0.573941 -1.157752 6 1 0 -0.426232 -1.178200 -1.178873 7 6 0 -1.929665 -0.346536 0.088821 8 1 0 -2.157006 -1.233903 0.655293 9 6 0 1.929585 -0.346523 -0.088740 10 1 0 2.156839 -1.234191 -0.654776 11 6 0 2.821169 0.617716 -0.002119 12 1 0 2.630049 1.517640 0.553174 13 1 0 3.779935 0.547533 -0.479609 14 6 0 -2.821135 0.617782 0.001860 15 1 0 -2.629777 1.517643 -0.553447 16 1 0 -3.779889 0.547903 0.479427 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4100027 1.4221199 1.3775512 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63383 -0.60302 Alpha occ. eigenvalues -- -0.59555 -0.54878 -0.51606 -0.50735 -0.48286 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19670 0.27886 0.29813 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33669 0.35887 0.36283 0.36847 Alpha virt. eigenvalues -- 0.38331 0.39353 0.43974 0.51372 0.52702 Alpha virt. eigenvalues -- 0.60499 0.60502 0.86232 0.89316 0.93991 Alpha virt. eigenvalues -- 0.95001 0.97506 0.99923 1.01449 1.01999 Alpha virt. eigenvalues -- 1.08620 1.10572 1.12081 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16562 1.19381 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36631 1.38632 1.39101 1.41123 1.41356 Alpha virt. eigenvalues -- 1.45484 1.47138 1.62020 1.64188 1.73411 Alpha virt. eigenvalues -- 1.73435 1.79843 1.99836 2.14829 2.23386 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464877 0.233700 0.389219 0.385488 -0.042670 -0.050089 2 C 0.233700 5.464844 -0.042663 -0.050088 0.389212 0.385491 3 H 0.389219 -0.042663 0.488020 -0.022513 -0.001115 0.003074 4 H 0.385488 -0.050088 -0.022513 0.512183 0.003075 -0.000970 5 H -0.042670 0.389212 -0.001115 0.003075 0.488020 -0.022515 6 H -0.050089 0.385491 0.003074 -0.000970 -0.022515 0.512187 7 C -0.081843 0.272595 0.000411 0.000343 -0.047367 -0.048106 8 H -0.000068 -0.040296 0.000191 0.001575 0.002134 -0.000488 9 C 0.272567 -0.081865 -0.047377 -0.048109 0.000412 0.000343 10 H -0.040301 -0.000071 0.002134 -0.000486 0.000191 0.001576 11 C -0.079765 0.000819 0.001737 0.000963 0.000843 0.000192 12 H -0.001869 0.000054 0.002200 0.000058 0.000054 0.000004 13 H 0.002631 -0.000068 0.000057 -0.000062 -0.000009 0.000000 14 C 0.000817 -0.079754 0.000843 0.000192 0.001736 0.000965 15 H 0.000055 -0.001869 0.000055 0.000004 0.002199 0.000058 16 H -0.000068 0.002630 -0.000009 0.000000 0.000057 -0.000062 7 8 9 10 11 12 1 C -0.081843 -0.000068 0.272567 -0.040301 -0.079765 -0.001869 2 C 0.272595 -0.040296 -0.081865 -0.000071 0.000819 0.000054 3 H 0.000411 0.000191 -0.047377 0.002134 0.001737 0.002200 4 H 0.000343 0.001575 -0.048109 -0.000486 0.000963 0.000058 5 H -0.047367 0.002134 0.000412 0.000191 0.000843 0.000054 6 H -0.048106 -0.000488 0.000343 0.001576 0.000192 0.000004 7 C 5.269429 0.397884 0.004569 -0.000063 -0.000035 -0.000002 8 H 0.397884 0.460074 -0.000063 0.000002 0.000000 0.000000 9 C 0.004569 -0.000063 5.269480 0.397882 0.545314 -0.054731 10 H -0.000063 0.000002 0.397882 0.460064 -0.040739 0.002313 11 C -0.000035 0.000000 0.545314 -0.040739 5.194334 0.399769 12 H -0.000002 0.000000 -0.054731 0.002313 0.399769 0.468204 13 H 0.000001 0.000000 -0.051321 -0.002132 0.396078 -0.021617 14 C 0.545304 -0.040748 -0.000035 0.000000 0.000000 0.000000 15 H -0.054729 0.002314 -0.000002 0.000000 0.000000 0.000000 16 H -0.051321 -0.002132 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002631 0.000817 0.000055 -0.000068 2 C -0.000068 -0.079754 -0.001869 0.002630 3 H 0.000057 0.000843 0.000055 -0.000009 4 H -0.000062 0.000192 0.000004 0.000000 5 H -0.000009 0.001736 0.002199 0.000057 6 H 0.000000 0.000965 0.000058 -0.000062 7 C 0.000001 0.545304 -0.054729 -0.051321 8 H 0.000000 -0.040748 0.002314 -0.002132 9 C -0.051321 -0.000035 -0.000002 0.000001 10 H -0.002132 0.000000 0.000000 0.000000 11 C 0.396078 0.000000 0.000000 0.000000 12 H -0.021617 0.000000 0.000000 0.000000 13 H 0.466467 0.000000 0.000000 0.000000 14 C 0.000000 5.194344 0.399767 0.396078 15 H 0.000000 0.399767 0.468203 -0.021618 16 H 0.000000 0.396078 -0.021618 0.466467 Mulliken atomic charges: 1 1 C -0.452682 2 C -0.452671 3 H 0.225738 4 H 0.218348 5 H 0.225744 6 H 0.218341 7 C -0.207070 8 H 0.219622 9 C -0.207065 10 H 0.219628 11 C -0.419508 12 H 0.205564 13 H 0.209977 14 C -0.419508 15 H 0.205565 16 H 0.209977 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008596 2 C -0.008586 7 C 0.012552 9 C 0.012563 11 C -0.003968 14 C -0.003966 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.2024 Z= 0.0004 Tot= 0.2024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1941 YY= -37.1326 ZZ= -40.7019 XY= -0.0007 XZ= -1.8696 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1846 YY= 1.8769 ZZ= -1.6923 XY= -0.0007 XZ= -1.8696 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0042 YYY= -0.0852 ZZZ= 0.0015 XYY= 0.0010 XXY= 4.8150 XXZ= 0.0032 XZZ= -0.0010 YZZ= -0.7228 YYZ= 0.0005 XYZ= 5.0239 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2658 YYYY= -120.6905 ZZZZ= -94.9245 XXXY= -0.0088 XXXZ= -41.5762 YYYX= -0.0026 YYYZ= 0.0017 ZZZX= -1.2351 ZZZY= -0.0030 XXYY= -185.2474 XXZZ= -198.6779 YYZZ= -33.6501 XXYZ= 0.0009 YYXZ= 1.9437 ZZXY= 0.0003 N-N= 2.132954327985D+02 E-N=-9.647714445620D+02 KE= 2.312827913154D+02 1|1|UNPC-CHWS-LAP69|FOpt|RHF|3-21G|C6H10|MTS110|22-Oct-2012|0||# opt h f/3-21g geom=connectivity||MS_15_hexadiene_anti_react||0,1|C,0.3959402 239,0.3017549792,1.4970185034|C,1.9290956191,0.5457057439,1.4912285866 |H,0.1264319537,-0.2704094063,0.6171282685|H,0.1399075663,-0.293854778 6,2.3693613112|H,2.1932895907,1.1089632509,0.6040149247|H,2.1902908053 ,1.1500944089,2.3559807342|C,2.6929961472,-0.754842112,1.5328568217|H, 2.5574359214,-1.3445901094,2.4238196098|C,-0.3676242593,1.6026849602,1 .5300379377|H,-0.2265769698,2.2014947726,2.4140783491|C,-1.1509427732, 2.0375977079,0.5659608347|H,-1.3154813056,1.4682372339,-0.3304180085|H ,-1.6626800964,2.9787767437,0.6327577726|C,3.4702603342,-1.199698414,0 .568412035|H,3.6288667294,-0.6397887732,-0.3349588861|H,3.9823911131,- 2.1401853877,0.6416746154||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6926023|RMSD=1.834e-009|RMSF=1.047e-005|Dipole=0.0000899,0.0003236,0.0 796117|Quadrupole=-1.8112124,0.4158582,1.3953542,-1.0031353,0.0150319, 0.0085745|PG=C01 [X(C6H10)]||@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 8 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 14:59:31 2012.