Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4092. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\s(ch3)3.ch k Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [S(CH3)3]+ Optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 S 1.67213 0.47541 0. C 2.26547 1.3145 -1.45336 H 1.90721 0.81123 -2.32701 H 1.91042 2.32387 -1.45239 H 3.33547 1.3128 -1.45434 C 2.26279 -1.20373 -0.00163 H 1.90771 -1.70757 0.873 H 1.90292 -1.70756 -0.8743 H 3.33278 -1.20544 -0.00456 C 2.26813 1.31262 1.45336 H 1.9132 2.32204 1.45426 H 1.91133 0.80831 2.32701 H 3.33813 1.31078 1.45246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.78 estimate D2E/DX2 ! ! R2 R(1,6) 1.78 estimate D2E/DX2 ! ! R3 R(1,10) 1.78 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.07 estimate D2E/DX2 ! ! R6 R(2,5) 1.07 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.07 estimate D2E/DX2 ! ! R10 R(10,11) 1.07 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4713 estimate D2E/DX2 ! ! A3 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.9999 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.9999 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.0001 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.9999 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.0001 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.9999 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.8889 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -60.1111 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 59.8889 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 59.8889 estimate D2E/DX2 ! ! D11 D(10,1,6,8) 179.8889 estimate D2E/DX2 ! ! D12 D(10,1,6,9) -60.1111 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 59.9912 estimate D2E/DX2 ! ! D14 D(2,1,10,12) 179.9912 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -60.0088 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 179.9912 estimate D2E/DX2 ! ! D17 D(6,1,10,12) -60.0088 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 59.9912 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.672131 0.475410 0.000000 2 6 0 2.265475 1.314502 -1.453364 3 1 0 1.907207 0.811233 -2.327014 4 1 0 1.910417 2.323875 -1.452388 5 1 0 3.335473 1.312797 -1.454342 6 6 0 2.262786 -1.203734 -0.001626 7 1 0 1.907713 -1.707570 0.873001 8 1 0 1.902920 -1.707564 -0.874296 9 1 0 3.332780 -1.205440 -0.004561 10 6 0 2.268130 1.312621 1.453362 11 1 0 1.913200 2.322039 1.454262 12 1 0 1.911331 0.808312 2.327014 13 1 0 3.338128 1.310780 1.452461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.780000 0.000000 3 H 2.362844 1.070000 0.000000 4 H 2.362844 1.070000 1.747303 0.000000 5 H 2.362844 1.070000 1.747303 1.747303 0.000000 6 C 1.780000 2.906728 3.097411 3.830522 3.097414 7 H 2.362844 3.830521 4.072403 4.654029 4.071565 8 H 2.362844 3.098330 2.907705 4.072683 3.392822 9 H 2.362844 3.096495 3.390135 4.071288 2.905752 10 C 1.780000 2.906728 3.830522 3.097414 3.097413 11 H 2.362844 3.097341 4.071931 2.906652 3.391373 12 H 2.362844 3.830522 4.654030 4.071953 4.072019 13 H 2.362844 3.097486 4.072041 3.391588 2.906805 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.906728 3.096495 3.830521 3.098331 0.000000 11 H 3.830522 4.071320 4.654029 4.072651 1.070000 12 H 3.097485 2.905827 4.071619 3.392927 1.070000 13 H 3.097340 3.390030 4.072349 2.907630 1.070000 11 12 13 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 16 0 0.397442 -0.000001 -0.000363 2 6 0 -0.197221 -0.840038 -1.452642 3 1 0 0.158645 -0.336198 -2.326945 4 1 0 0.159446 -1.848843 -1.452318 5 1 0 -1.267221 -0.840038 -1.451663 6 6 0 -0.195890 1.678200 -0.000904 7 1 0 0.159978 2.182601 0.873073 8 1 0 0.161575 2.182603 -0.874229 9 1 0 -1.265890 1.678201 -0.001882 10 6 0 -0.194563 -0.838161 1.454084 11 1 0 0.161976 -1.847012 1.454332 12 1 0 0.163030 -0.333284 2.327083 13 1 0 -1.264562 -0.838025 1.455140 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0893326 6.0893287 3.5260903 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.1663190343 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 5.57D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.671466530 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0042 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16076 -10.41278 -10.41278 -10.41277 -8.22111 Alpha occ. eigenvalues -- -6.18415 -6.18415 -6.17656 -1.07912 -0.93500 Alpha occ. eigenvalues -- -0.93500 -0.81345 -0.67245 -0.67245 -0.67201 Alpha occ. eigenvalues -- -0.62486 -0.62485 -0.61194 -0.59725 -0.59725 Alpha occ. eigenvalues -- -0.48812 Alpha virt. eigenvalues -- -0.15018 -0.15017 -0.14215 -0.10110 -0.05649 Alpha virt. eigenvalues -- -0.05645 -0.04368 -0.02204 -0.02198 -0.00358 Alpha virt. eigenvalues -- -0.00344 0.01681 0.16888 0.17856 0.17857 Alpha virt. eigenvalues -- 0.22424 0.23151 0.23153 0.37757 0.40822 Alpha virt. eigenvalues -- 0.40823 0.42744 0.48396 0.48408 0.55918 Alpha virt. eigenvalues -- 0.58586 0.60119 0.60131 0.66349 0.66350 Alpha virt. eigenvalues -- 0.66481 0.68319 0.70932 0.70937 0.72729 Alpha virt. eigenvalues -- 0.72732 0.74413 0.82730 0.82731 1.06466 Alpha virt. eigenvalues -- 1.08236 1.08237 1.20148 1.24191 1.24193 Alpha virt. eigenvalues -- 1.33569 1.33572 1.43266 1.77280 1.83657 Alpha virt. eigenvalues -- 1.83658 1.83708 1.86616 1.86616 1.86867 Alpha virt. eigenvalues -- 1.90948 1.90950 1.94004 1.94024 1.94026 Alpha virt. eigenvalues -- 2.14739 2.15757 2.15757 2.15802 2.18277 Alpha virt. eigenvalues -- 2.18278 2.42641 2.46997 2.46997 2.63459 Alpha virt. eigenvalues -- 2.63460 2.66764 2.67774 2.67894 2.67895 Alpha virt. eigenvalues -- 3.00181 3.04752 3.04752 3.23702 3.24711 Alpha virt. eigenvalues -- 3.24712 3.26170 3.26171 3.26331 3.71346 Alpha virt. eigenvalues -- 4.18695 4.23568 4.23569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.959779 0.261882 -0.028461 -0.028455 -0.038584 0.261874 2 C 0.261882 5.142921 0.386609 0.386607 0.376294 -0.028360 3 H -0.028461 0.386609 0.450688 -0.013466 -0.020656 -0.000475 4 H -0.028455 0.386607 -0.013466 0.450682 -0.020655 0.001972 5 H -0.038584 0.376294 -0.020656 -0.020655 0.504016 -0.003581 6 C 0.261874 -0.028360 -0.000475 0.001972 -0.003581 5.142944 7 H -0.028441 0.001972 0.000019 -0.000041 -0.000046 0.386591 8 H -0.028472 -0.000473 0.001396 0.000019 -0.000382 0.386621 9 H -0.038585 -0.003586 -0.000383 -0.000046 0.003432 0.376298 10 C 0.261889 -0.028368 0.001972 -0.000478 -0.003578 -0.028362 11 H -0.028457 -0.000477 0.000019 0.001399 -0.000382 0.001972 12 H -0.028455 0.001972 -0.000041 0.000019 -0.000046 -0.000480 13 H -0.038591 -0.003577 -0.000046 -0.000382 0.003425 -0.003576 7 8 9 10 11 12 1 S -0.028441 -0.028472 -0.038585 0.261889 -0.028457 -0.028455 2 C 0.001972 -0.000473 -0.003586 -0.028368 -0.000477 0.001972 3 H 0.000019 0.001396 -0.000383 0.001972 0.000019 -0.000041 4 H -0.000041 0.000019 -0.000046 -0.000478 0.001399 0.000019 5 H -0.000046 -0.000382 0.003432 -0.003578 -0.000382 -0.000046 6 C 0.386591 0.386621 0.376298 -0.028362 0.001972 -0.000480 7 H 0.450694 -0.013464 -0.020641 -0.000484 0.000019 0.001401 8 H -0.013464 0.450666 -0.020673 0.001972 -0.000041 0.000019 9 H -0.020641 -0.020673 0.504021 -0.003570 -0.000046 -0.000381 10 C -0.000484 0.001972 -0.003570 5.142909 0.386608 0.386607 11 H 0.000019 -0.000041 -0.000046 0.386608 0.450687 -0.013466 12 H 0.001401 0.000019 -0.000381 0.386607 -0.013466 0.450688 13 H -0.000382 -0.000046 0.003419 0.376297 -0.020655 -0.020658 13 1 S -0.038591 2 C -0.003577 3 H -0.000046 4 H -0.000382 5 H 0.003425 6 C -0.003576 7 H -0.000382 8 H -0.000046 9 H 0.003419 10 C 0.376297 11 H -0.020655 12 H -0.020658 13 H 0.504028 Mulliken charges: 1 1 S 0.541078 2 C -0.493414 3 H 0.222827 4 H 0.222826 5 H 0.200744 6 C -0.493437 7 H 0.222804 8 H 0.222857 9 H 0.200741 10 C -0.493414 11 H 0.222821 12 H 0.222822 13 H 0.200745 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.541078 2 C 0.152983 6 C 0.152966 10 C 0.152973 Electronic spatial extent (au): = 414.6679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0388 Y= 0.0000 Z= 0.0010 Tot= 1.0388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.3566 YY= -21.8650 ZZ= -21.8652 XY= 0.0001 XZ= 0.0083 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3277 YY= 3.1639 ZZ= 3.1637 XY= 0.0001 XZ= 0.0083 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5099 YYY= 4.0306 ZZZ= 0.0099 XYY= 0.9962 XXY= 0.0003 XXZ= 0.0026 XZZ= 0.9966 YZZ= -4.0310 YYZ= -0.0088 XYZ= -0.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -65.6337 YYYY= -194.6686 ZZZZ= -194.6707 XXXY= -0.0003 XXXZ= -0.0708 YYYX= -2.3566 YYYZ= 0.0004 ZZZX= -0.0496 ZZZY= 0.0047 XXYY= -49.0158 XXZZ= -49.0147 YYZZ= -64.8904 XXYZ= -0.0034 YYXZ= -0.0187 ZZXY= 2.3575 N-N= 1.881663190343D+02 E-N=-1.588157457506D+03 KE= 5.154979005731D+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 16 -0.057555853 0.000104479 0.000066501 2 6 0.019307432 -0.002695235 0.004577634 3 1 -0.008579819 -0.009478973 -0.009840544 4 1 -0.008535393 0.013289896 0.003295921 5 1 0.016969222 0.001751955 -0.003015223 6 6 0.019366953 0.005228013 -0.000041014 7 1 -0.008522252 -0.003790659 0.013172636 8 1 -0.008594624 -0.003782217 -0.013127440 9 1 0.016964107 -0.003494715 -0.000037294 10 6 0.019308757 -0.002687128 -0.004617684 11 1 -0.008538651 0.013295273 -0.003264898 12 1 -0.008564786 -0.009490084 0.009842030 13 1 0.016974907 0.001749396 0.002989374 ------------------------------------------------------------------- Cartesian Forces: Max 0.057555853 RMS 0.013378129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016975226 RMS 0.008531270 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.03071 0.07464 Eigenvalues --- 0.07464 0.07464 0.07464 0.07464 0.07464 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16229 Eigenvalues --- 0.16229 0.27758 0.27758 0.27758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-1.91324636D-02 EMin= 6.34863006D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04502958 RMS(Int)= 0.00473104 Iteration 2 RMS(Cart)= 0.00761737 RMS(Int)= 0.00260399 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00260393 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00260393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36371 0.01182 0.00000 0.03982 0.03982 3.40353 R2 3.36371 0.01187 0.00000 0.04000 0.04000 3.40371 R3 3.36371 0.01182 0.00000 0.03984 0.03984 3.40355 R4 2.02201 0.01536 0.00000 0.03925 0.03925 2.06126 R5 2.02201 0.01537 0.00000 0.03927 0.03927 2.06127 R6 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 R7 2.02201 0.01538 0.00000 0.03930 0.03930 2.06131 R8 2.02201 0.01538 0.00000 0.03930 0.03930 2.06130 R9 2.02201 0.01696 0.00000 0.04332 0.04332 2.06533 R10 2.02201 0.01537 0.00000 0.03927 0.03927 2.06127 R11 2.02201 0.01536 0.00000 0.03925 0.03925 2.06125 R12 2.02201 0.01698 0.00000 0.04337 0.04337 2.06537 A1 1.91063 -0.00359 0.00000 -0.07238 -0.08184 1.82879 A2 1.91063 -0.00366 0.00000 -0.07275 -0.08218 1.82845 A3 1.91063 -0.00359 0.00000 -0.07234 -0.08180 1.82883 A4 1.91063 -0.00713 0.00000 -0.04361 -0.04423 1.86641 A5 1.91063 -0.00710 0.00000 -0.04345 -0.04407 1.86657 A6 1.91063 0.00831 0.00000 0.05402 0.05439 1.96502 A7 1.91063 0.00337 0.00000 0.00363 0.00172 1.91236 A8 1.91063 0.00129 0.00000 0.01482 0.01520 1.92583 A9 1.91063 0.00125 0.00000 0.01458 0.01495 1.92559 A10 1.91063 -0.00711 0.00000 -0.04353 -0.04415 1.86648 A11 1.91063 -0.00712 0.00000 -0.04358 -0.04421 1.86643 A12 1.91063 0.00831 0.00000 0.05401 0.05437 1.96501 A13 1.91063 0.00337 0.00000 0.00355 0.00164 1.91227 A14 1.91063 0.00128 0.00000 0.01475 0.01512 1.92576 A15 1.91063 0.00129 0.00000 0.01481 0.01519 1.92582 A16 1.91063 -0.00710 0.00000 -0.04345 -0.04408 1.86656 A17 1.91063 -0.00714 0.00000 -0.04362 -0.04424 1.86639 A18 1.91063 0.00832 0.00000 0.05406 0.05442 1.96506 A19 1.91063 0.00338 0.00000 0.00363 0.00172 1.91235 A20 1.91063 0.00125 0.00000 0.01457 0.01494 1.92557 A21 1.91063 0.00129 0.00000 0.01483 0.01520 1.92584 D1 1.04720 0.00670 0.00000 0.11276 0.11008 1.15728 D2 3.14159 0.00212 0.00000 0.06389 0.06316 -3.07843 D3 -1.04720 0.00440 0.00000 0.08823 0.08652 -0.96068 D4 3.14159 -0.00213 0.00000 -0.06471 -0.06398 3.07761 D5 -1.04720 -0.00672 0.00000 -0.11358 -0.11090 -1.15810 D6 1.04720 -0.00443 0.00000 -0.08925 -0.08754 0.95965 D7 3.13965 -0.00214 0.00000 -0.06421 -0.06349 3.07616 D8 -1.04914 -0.00673 0.00000 -0.11321 -0.11054 -1.15968 D9 1.04526 -0.00443 0.00000 -0.08869 -0.08700 0.95826 D10 1.04526 0.00674 0.00000 0.11351 0.11085 1.15610 D11 3.13965 0.00215 0.00000 0.06451 0.06379 -3.07974 D12 -1.04914 0.00444 0.00000 0.08903 0.08734 -0.96180 D13 1.04704 0.00672 0.00000 0.11360 0.11092 1.15797 D14 3.14144 0.00214 0.00000 0.06471 0.06399 -3.07776 D15 -1.04735 0.00444 0.00000 0.08927 0.08756 -0.95979 D16 3.14144 -0.00212 0.00000 -0.06390 -0.06317 3.07827 D17 -1.04735 -0.00670 0.00000 -0.11278 -0.11011 -1.15746 D18 1.04704 -0.00440 0.00000 -0.08823 -0.08653 0.96052 Item Value Threshold Converged? Maximum Force 0.016975 0.000450 NO RMS Force 0.008531 0.000300 NO Maximum Displacement 0.234578 0.001800 NO RMS Displacement 0.050453 0.001200 NO Predicted change in Energy=-1.092893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.547998 0.475534 0.000127 2 6 0 2.275884 1.299185 -1.426633 3 1 0 1.906546 0.783398 -2.313950 4 1 0 1.909193 2.326471 -1.422014 5 1 0 3.368571 1.285982 -1.406732 6 6 0 2.273080 -1.173239 -0.001651 7 1 0 1.906423 -1.682677 0.890468 8 1 0 1.901792 -1.682728 -0.891819 9 1 0 3.365780 -1.151265 -0.004452 10 6 0 2.278546 1.297347 1.426596 11 1 0 1.911956 2.324675 1.423898 12 1 0 1.910726 0.780503 2.313928 13 1 0 3.371196 1.284071 1.404742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.801073 0.000000 3 H 2.361841 1.090770 0.000000 4 H 2.361973 1.090779 1.782311 0.000000 5 H 2.439378 1.092949 1.792528 1.792383 0.000000 6 C 1.801166 2.853676 3.051148 3.794445 3.036795 7 H 2.362001 3.794333 4.043491 4.628266 4.028392 8 H 2.361955 3.052503 2.846797 4.044111 3.351091 9 H 2.439432 3.035652 3.347547 4.028124 2.811863 10 C 1.801080 2.853231 3.793971 3.051245 3.035792 11 H 2.361972 3.051164 4.043152 2.845914 3.348594 12 H 2.361832 3.793965 4.627881 4.043177 4.027919 13 H 2.439411 3.035889 4.027971 3.348821 2.811476 6 7 8 9 10 6 C 0.000000 7 H 1.090798 0.000000 8 H 1.090795 1.782293 0.000000 9 H 1.092925 1.792485 1.792521 0.000000 10 C 2.853719 3.050648 3.794448 3.037381 0.000000 11 H 3.794470 4.042704 4.628383 4.029386 1.090779 12 H 3.051280 2.844910 4.042821 3.350194 1.090769 13 H 3.036803 3.348377 4.029297 2.813667 1.092949 11 12 13 11 H 0.000000 12 H 1.782308 0.000000 13 H 1.792374 1.792532 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 16 0 -0.000103 0.000008 -0.481891 2 6 0 0.777924 -1.452180 0.245905 3 1 0 0.232871 -2.322553 -0.121718 4 1 0 1.804172 -1.481338 -0.122557 5 1 0 0.767289 -1.430904 1.338595 6 6 0 -1.646788 0.052557 0.246028 7 1 0 -2.127546 0.960471 -0.120582 8 1 0 -2.185642 -0.820872 -0.123552 9 1 0 -1.623004 0.049998 1.338692 10 6 0 0.869002 1.399597 0.245912 11 1 0 1.895055 1.363125 -0.122443 12 1 0 0.380684 2.302966 -0.121844 13 1 0 0.856934 1.379143 1.338603 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9966612 5.9946131 3.6453925 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.9324166172 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.38D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\s(ch3)3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.508279 0.491543 -0.507870 -0.492042 Ang= 118.90 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.682324073 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0048 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 16 -0.010191714 -0.000005384 0.000034213 2 6 0.005641841 0.002634533 -0.004565082 3 1 -0.000810327 0.000354426 -0.000877837 4 1 -0.000833970 0.000571772 -0.000744789 5 1 -0.000606034 -0.001092257 0.001792385 6 6 0.005622775 -0.005205317 -0.000048772 7 1 -0.000811405 -0.000916277 0.000130741 8 1 -0.000806298 -0.000940857 -0.000120759 9 1 -0.000629284 0.002116152 -0.000004858 10 6 0.005659464 0.002580456 0.004566278 11 1 -0.000828713 0.000585165 0.000739819 12 1 -0.000802358 0.000355782 0.000876551 13 1 -0.000603979 -0.001038194 -0.001777890 ------------------------------------------------------------------- Cartesian Forces: Max 0.010191714 RMS 0.002797877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006007718 RMS 0.001876230 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-1.09D-02 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 5.0454D-01 1.3579D+00 Trust test= 9.93D-01 RLast= 4.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04169 0.07224 Eigenvalues --- 0.07224 0.07224 0.07906 0.07906 0.07973 Eigenvalues --- 0.14275 0.14280 0.15814 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17989 0.25671 0.27758 0.27758 0.37022 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38503 RFO step: Lambda=-1.08891546D-03 EMin= 6.34862882D-03 Quartic linear search produced a step of 0.10834. Iteration 1 RMS(Cart)= 0.02910843 RMS(Int)= 0.00088418 Iteration 2 RMS(Cart)= 0.00112306 RMS(Int)= 0.00055602 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00055601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40353 0.00599 0.00431 0.02115 0.02547 3.42900 R2 3.40371 0.00589 0.00433 0.02074 0.02508 3.42879 R3 3.40355 0.00601 0.00432 0.02124 0.02555 3.42910 R4 2.06126 0.00082 0.00425 0.00006 0.00431 2.06557 R5 2.06127 0.00081 0.00425 0.00004 0.00429 2.06557 R6 2.06537 -0.00056 0.00470 -0.00426 0.00044 2.06582 R7 2.06131 0.00081 0.00426 0.00002 0.00427 2.06558 R8 2.06130 0.00081 0.00426 0.00003 0.00429 2.06559 R9 2.06533 -0.00059 0.00469 -0.00434 0.00035 2.06568 R10 2.06127 0.00083 0.00425 0.00008 0.00433 2.06561 R11 2.06125 0.00082 0.00425 0.00004 0.00429 2.06555 R12 2.06537 -0.00056 0.00470 -0.00426 0.00044 2.06582 A1 1.82879 -0.00117 -0.00887 -0.01840 -0.02930 1.79949 A2 1.82845 -0.00101 -0.00890 -0.01714 -0.02810 1.80035 A3 1.82883 -0.00111 -0.00886 -0.01790 -0.02880 1.80002 A4 1.86641 0.00088 -0.00479 0.00892 0.00406 1.87047 A5 1.86657 0.00087 -0.00477 0.00906 0.00422 1.87078 A6 1.96502 -0.00323 0.00589 -0.02578 -0.01984 1.94518 A7 1.91236 -0.00085 0.00019 -0.00595 -0.00597 1.90638 A8 1.92583 0.00113 0.00165 0.00662 0.00831 1.93414 A9 1.92559 0.00118 0.00162 0.00728 0.00895 1.93453 A10 1.86648 0.00086 -0.00478 0.00888 0.00403 1.87051 A11 1.86643 0.00091 -0.00479 0.00924 0.00439 1.87081 A12 1.96501 -0.00326 0.00589 -0.02601 -0.02007 1.94494 A13 1.91227 -0.00084 0.00018 -0.00582 -0.00586 1.90641 A14 1.92576 0.00116 0.00164 0.00695 0.00863 1.93439 A15 1.92582 0.00115 0.00165 0.00691 0.00861 1.93443 A16 1.86656 0.00085 -0.00478 0.00879 0.00395 1.87051 A17 1.86639 0.00087 -0.00479 0.00896 0.00410 1.87049 A18 1.96506 -0.00316 0.00590 -0.02531 -0.01936 1.94570 A19 1.91235 -0.00084 0.00019 -0.00599 -0.00601 1.90634 A20 1.92557 0.00115 0.00162 0.00695 0.00862 1.93419 A21 1.92584 0.00112 0.00165 0.00673 0.00842 1.93426 D1 1.15728 0.00107 0.01193 0.01668 0.02810 1.18538 D2 -3.07843 0.00097 0.00684 0.01878 0.02533 -3.05310 D3 -0.96068 0.00105 0.00937 0.01818 0.02716 -0.93352 D4 3.07761 -0.00097 -0.00693 -0.01641 -0.02305 3.05456 D5 -1.15810 -0.00108 -0.01201 -0.01431 -0.02581 -1.18392 D6 0.95965 -0.00099 -0.00948 -0.01490 -0.02399 0.93566 D7 3.07616 -0.00095 -0.00688 -0.01798 -0.02456 3.05160 D8 -1.15968 -0.00104 -0.01198 -0.01567 -0.02713 -1.18681 D9 0.95826 -0.00099 -0.00943 -0.01672 -0.02574 0.93252 D10 1.15610 0.00103 0.01201 0.01457 0.02606 1.18216 D11 -3.07974 0.00094 0.00691 0.01688 0.02350 -3.05624 D12 -0.96180 0.00099 0.00946 0.01582 0.02488 -0.93692 D13 1.15797 0.00111 0.01202 0.01561 0.02713 1.18509 D14 -3.07776 0.00099 0.00693 0.01755 0.02419 -3.05357 D15 -0.95979 0.00104 0.00949 0.01650 0.02559 -0.93420 D16 3.07827 -0.00098 -0.00684 -0.01784 -0.02440 3.05387 D17 -1.15746 -0.00110 -0.01193 -0.01591 -0.02733 -1.18479 D18 0.96052 -0.00105 -0.00937 -0.01696 -0.02594 0.93458 Item Value Threshold Converged? Maximum Force 0.006008 0.000450 NO RMS Force 0.001876 0.000300 NO Maximum Displacement 0.105332 0.001800 NO RMS Displacement 0.029715 0.001200 NO Predicted change in Energy=-6.781444D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.499819 0.475848 0.000247 2 6 0 2.273776 1.295688 -1.421527 3 1 0 1.916553 0.787438 -2.320878 4 1 0 1.921529 2.330399 -1.428866 5 1 0 3.364555 1.256607 -1.360501 6 6 0 2.271157 -1.166471 -0.001896 7 1 0 1.918333 -1.689889 0.890476 8 1 0 1.912964 -1.690434 -0.891811 9 1 0 3.361959 -1.095526 -0.005178 10 6 0 2.276151 1.294146 1.421681 11 1 0 1.922799 2.328486 1.431202 12 1 0 1.921228 0.784264 2.321007 13 1 0 3.366868 1.256704 1.358552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.814549 0.000000 3 H 2.378734 1.093050 0.000000 4 H 2.378983 1.093050 1.782256 0.000000 5 H 2.436895 1.093183 1.799765 1.800007 0.000000 6 C 1.814436 2.842109 3.053061 3.792964 2.985403 7 H 2.378672 3.792805 4.055854 4.641344 3.979987 8 H 2.378914 3.054129 2.860437 4.056550 3.318409 9 H 2.436557 2.984642 3.316206 3.979785 2.714671 10 C 1.814602 2.843210 3.793786 3.053718 2.987736 11 H 2.378826 3.054165 4.056227 2.860069 3.319818 12 H 2.378789 3.793733 4.641889 4.056116 3.982437 13 H 2.437335 2.987509 3.982691 3.318362 2.719054 6 7 8 9 10 6 C 0.000000 7 H 1.093060 0.000000 8 H 1.093063 1.782295 0.000000 9 H 1.093111 1.799866 1.799894 0.000000 10 C 2.842751 3.051996 3.793661 2.987547 0.000000 11 H 3.793395 4.054596 4.642004 3.982239 1.093072 12 H 3.053473 2.857948 4.055416 3.319707 1.093040 13 H 2.987168 3.316588 3.982912 2.718964 1.093183 11 12 13 11 H 0.000000 12 H 1.782239 0.000000 13 H 1.799814 1.799832 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 16 0 0.000172 -0.000105 -0.512517 2 6 0 -1.108800 -1.210035 0.261329 3 1 0 -2.119707 -0.994933 -0.094419 4 1 0 -0.805461 -2.198758 -0.092467 5 1 0 -1.061014 -1.155736 1.352117 6 6 0 -0.494193 1.564824 0.261291 7 1 0 0.199353 2.332514 -0.091450 8 1 0 -1.500819 1.797749 -0.095411 9 1 0 -0.474701 1.494863 1.351987 10 6 0 1.602684 -0.354640 0.261462 11 1 0 1.921990 -1.337944 -0.093453 12 1 0 2.306925 0.402229 -0.093405 13 1 0 1.532537 -0.339192 1.352283 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9429593 5.9388174 3.6736158 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.3285211778 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.25D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\s(ch3)3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.815858 0.000014 0.000116 0.578252 Ang= 70.66 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683163249 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0050 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 16 -0.001549408 -0.000145093 -0.000120879 2 6 0.001207535 0.001868181 -0.003225575 3 1 0.000222491 0.000470937 0.000613789 4 1 0.000229399 -0.000785514 -0.000107056 5 1 -0.001204131 -0.000462407 0.000836293 6 6 0.001184889 -0.003714061 0.000092306 7 1 0.000232858 0.000300321 -0.000734712 8 1 0.000235218 0.000327436 0.000732410 9 1 -0.001126757 0.000976659 0.000009104 10 6 0.001218857 0.001972084 0.003251110 11 1 0.000222971 -0.000801551 0.000090236 12 1 0.000225586 0.000479510 -0.000605097 13 1 -0.001099507 -0.000486503 -0.000831929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003714061 RMS 0.001237492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002263836 RMS 0.000801565 Search for a local minimum. Step number 3 out of a maximum of 61 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= -8.39D-04 DEPred=-6.78D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0391D-01 Trust test= 1.24D+00 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00635 0.00635 0.04335 0.07334 Eigenvalues --- 0.07337 0.07339 0.07894 0.07894 0.08121 Eigenvalues --- 0.13708 0.13722 0.14672 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16771 0.23526 0.27758 0.27759 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37264 0.40331 RFO step: Lambda=-9.65390807D-05 EMin= 6.34821922D-03 Quartic linear search produced a step of 0.28472. Iteration 1 RMS(Cart)= 0.00950851 RMS(Int)= 0.00011811 Iteration 2 RMS(Cart)= 0.00008279 RMS(Int)= 0.00008484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42900 0.00218 0.00725 0.00465 0.01190 3.44090 R2 3.42879 0.00212 0.00714 0.00448 0.01162 3.44041 R3 3.42910 0.00226 0.00728 0.00503 0.01230 3.44140 R4 2.06557 -0.00081 0.00123 -0.00275 -0.00153 2.06404 R5 2.06557 -0.00081 0.00122 -0.00277 -0.00155 2.06402 R6 2.06582 -0.00113 0.00013 -0.00283 -0.00271 2.06311 R7 2.06558 -0.00082 0.00122 -0.00280 -0.00158 2.06400 R8 2.06559 -0.00082 0.00122 -0.00279 -0.00157 2.06402 R9 2.06568 -0.00107 0.00010 -0.00261 -0.00251 2.06317 R10 2.06561 -0.00084 0.00123 -0.00286 -0.00163 2.06398 R11 2.06555 -0.00079 0.00122 -0.00269 -0.00147 2.06408 R12 2.06582 -0.00103 0.00013 -0.00250 -0.00237 2.06345 A1 1.79949 -0.00002 -0.00834 0.00393 -0.00473 1.79476 A2 1.80035 -0.00014 -0.00800 0.00255 -0.00577 1.79459 A3 1.80002 -0.00012 -0.00820 0.00289 -0.00562 1.79440 A4 1.87047 0.00039 0.00116 0.00133 0.00248 1.87296 A5 1.87078 0.00037 0.00120 0.00105 0.00225 1.87303 A6 1.94518 -0.00166 -0.00565 -0.00746 -0.01311 1.93207 A7 1.90638 -0.00008 -0.00170 0.00255 0.00084 1.90722 A8 1.93414 0.00050 0.00237 0.00159 0.00396 1.93810 A9 1.93453 0.00048 0.00255 0.00106 0.00361 1.93814 A10 1.87051 0.00038 0.00115 0.00129 0.00243 1.87294 A11 1.87081 0.00032 0.00125 0.00056 0.00181 1.87262 A12 1.94494 -0.00165 -0.00571 -0.00731 -0.01303 1.93191 A13 1.90641 -0.00006 -0.00167 0.00253 0.00086 1.90727 A14 1.93439 0.00051 0.00246 0.00158 0.00404 1.93843 A15 1.93443 0.00051 0.00245 0.00143 0.00388 1.93831 A16 1.87051 0.00037 0.00112 0.00116 0.00228 1.87278 A17 1.87049 0.00037 0.00117 0.00108 0.00224 1.87273 A18 1.94570 -0.00165 -0.00551 -0.00749 -0.01301 1.93268 A19 1.90634 -0.00008 -0.00171 0.00253 0.00081 1.90714 A20 1.93419 0.00051 0.00245 0.00154 0.00399 1.93818 A21 1.93426 0.00049 0.00240 0.00131 0.00371 1.93797 D1 1.18538 -0.00005 0.00800 -0.00492 0.00301 1.18839 D2 -3.05310 0.00025 0.00721 -0.00076 0.00639 -3.04671 D3 -0.93352 0.00008 0.00773 -0.00326 0.00441 -0.92911 D4 3.05456 -0.00023 -0.00656 0.00023 -0.00627 3.04829 D5 -1.18392 0.00006 -0.00735 0.00440 -0.00289 -1.18681 D6 0.93566 -0.00010 -0.00683 0.00189 -0.00487 0.93079 D7 3.05160 -0.00022 -0.00699 0.00257 -0.00436 3.04723 D8 -1.18681 0.00006 -0.00772 0.00645 -0.00121 -1.18802 D9 0.93252 -0.00010 -0.00733 0.00418 -0.00308 0.92943 D10 1.18216 -0.00003 0.00742 -0.00232 0.00503 1.18720 D11 -3.05624 0.00025 0.00669 0.00156 0.00819 -3.04805 D12 -0.93692 0.00010 0.00708 -0.00071 0.00631 -0.93060 D13 1.18509 -0.00009 0.00772 -0.00596 0.00170 1.18679 D14 -3.05357 0.00019 0.00689 -0.00189 0.00494 -3.04863 D15 -0.93420 0.00004 0.00729 -0.00409 0.00314 -0.93106 D16 3.05387 -0.00020 -0.00695 -0.00002 -0.00691 3.04696 D17 -1.18479 0.00009 -0.00778 0.00405 -0.00367 -1.18846 D18 0.93458 -0.00007 -0.00739 0.00185 -0.00547 0.92911 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.031552 0.001800 NO RMS Displacement 0.009522 0.001200 NO Predicted change in Energy=-9.778781D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.488681 0.475409 0.000102 2 6 0 2.272270 1.296966 -1.423457 3 1 0 1.920605 0.790533 -2.325039 4 1 0 1.924983 2.332472 -1.432851 5 1 0 3.360204 1.248972 -1.345899 6 6 0 2.270225 -1.168890 -0.001455 7 1 0 1.921241 -1.695467 0.889542 8 1 0 1.918646 -1.694641 -0.891931 9 1 0 3.358286 -1.078829 -0.003072 10 6 0 2.275512 1.295171 1.423247 11 1 0 1.928120 2.330601 1.434565 12 1 0 1.925409 0.787593 2.324818 13 1 0 3.363508 1.247368 1.343941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.820848 0.000000 3 H 2.385822 1.092242 0.000000 4 H 2.385875 1.092232 1.781459 0.000000 5 H 2.431608 1.091751 1.800369 1.800387 0.000000 6 C 1.820586 2.846495 3.059512 3.798371 2.973489 7 H 2.385564 3.798400 4.063709 4.649497 3.967056 8 H 2.385311 3.058967 2.868779 4.063284 3.308932 9 H 2.431273 2.973437 3.309528 3.966813 2.687349 10 C 1.821113 2.846706 3.798719 3.058784 2.974367 11 H 2.385901 3.058616 4.062818 2.867418 3.309345 12 H 2.385894 3.798597 4.649861 4.062847 3.968081 13 H 2.432447 2.975190 3.968890 3.310193 2.689843 6 7 8 9 10 6 C 0.000000 7 H 1.092222 0.000000 8 H 1.092231 1.781475 0.000000 9 H 1.091782 1.800583 1.800515 0.000000 10 C 2.846296 3.058475 3.798207 2.973661 0.000000 11 H 3.798108 4.062797 4.649219 3.966911 1.092210 12 H 3.059129 2.868035 4.063127 3.309946 1.092263 13 H 2.973830 3.308609 3.967640 2.688060 1.091929 11 12 13 11 H 0.000000 12 H 1.781412 0.000000 13 H 1.800540 1.800456 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 16 0 -0.000155 0.000188 -0.519411 2 6 0 -1.551677 -0.541645 0.264607 3 1 0 -2.342794 0.125265 -0.085192 4 1 0 -1.755113 -1.556468 -0.084276 5 1 0 -1.465540 -0.510925 1.352520 6 6 0 0.306904 1.614326 0.264685 7 1 0 1.280434 1.965360 -0.084549 8 1 0 -0.469684 2.298133 -0.085010 9 1 0 0.289417 1.524258 1.352606 10 6 0 1.245012 -1.072932 0.264441 11 1 0 1.061936 -2.091557 -0.084571 12 1 0 2.225370 -0.742539 -0.085954 13 1 0 1.177024 -1.013028 1.352604 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9146819 5.9130679 3.6677290 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 186.0113694462 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.29D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\s(ch3)3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969718 -0.000056 -0.000164 0.244228 Ang= -28.27 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18960332. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -517.683257887 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0050 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 16 -0.000595120 0.000361799 0.000011339 2 6 0.000234810 0.000458568 -0.000968792 3 1 0.000114429 0.000026615 0.000414503 4 1 0.000115803 -0.000361212 0.000173302 5 1 -0.000266744 -0.000070734 0.000137206 6 6 0.000221727 -0.001201317 -0.000004286 7 1 0.000134275 0.000308452 -0.000224453 8 1 0.000151689 0.000283559 0.000232647 9 1 -0.000201531 0.000032511 0.000003276 10 6 0.000237170 0.000528700 0.000950189 11 1 0.000127043 -0.000343261 -0.000168922 12 1 0.000114347 0.000047729 -0.000417803 13 1 -0.000387899 -0.000071409 -0.000138207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201317 RMS 0.000384458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000664954 RMS 0.000207331 Search for a local minimum. Step number 4 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.46D-05 DEPred=-9.78D-05 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 4.02D-02 DXNew= 8.4853D-01 1.2051D-01 Trust test= 9.68D-01 RLast= 4.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00635 0.00635 0.00635 0.04234 0.07417 Eigenvalues --- 0.07421 0.07423 0.07884 0.07885 0.07969 Eigenvalues --- 0.13288 0.13615 0.13665 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.18017 0.22652 0.27758 0.27916 0.37064 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.98830989D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20821 -0.20821 Iteration 1 RMS(Cart)= 0.00217864 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44090 0.00028 0.00248 -0.00005 0.00243 3.44334 R2 3.44041 0.00066 0.00242 0.00165 0.00407 3.44448 R3 3.44140 0.00030 0.00256 -0.00004 0.00252 3.44392 R4 2.06404 -0.00039 -0.00032 -0.00085 -0.00117 2.06287 R5 2.06402 -0.00037 -0.00032 -0.00078 -0.00110 2.06292 R6 2.06311 -0.00026 -0.00056 -0.00031 -0.00087 2.06224 R7 2.06400 -0.00038 -0.00033 -0.00081 -0.00114 2.06286 R8 2.06402 -0.00037 -0.00033 -0.00077 -0.00110 2.06292 R9 2.06317 -0.00019 -0.00052 -0.00011 -0.00063 2.06254 R10 2.06398 -0.00038 -0.00034 -0.00078 -0.00112 2.06286 R11 2.06408 -0.00040 -0.00031 -0.00088 -0.00118 2.06290 R12 2.06345 -0.00037 -0.00049 -0.00070 -0.00120 2.06225 A1 1.79476 -0.00008 -0.00098 -0.00104 -0.00203 1.79273 A2 1.79459 0.00001 -0.00120 -0.00014 -0.00135 1.79323 A3 1.79440 -0.00002 -0.00117 -0.00042 -0.00160 1.79281 A4 1.87296 -0.00015 0.00052 -0.00143 -0.00091 1.87204 A5 1.87303 -0.00016 0.00047 -0.00152 -0.00106 1.87197 A6 1.93207 -0.00021 -0.00273 0.00001 -0.00272 1.92935 A7 1.90722 0.00022 0.00017 0.00196 0.00213 1.90935 A8 1.93810 0.00015 0.00082 0.00053 0.00135 1.93944 A9 1.93814 0.00014 0.00075 0.00036 0.00110 1.93924 A10 1.87294 -0.00011 0.00051 -0.00112 -0.00062 1.87233 A11 1.87262 -0.00008 0.00038 -0.00085 -0.00048 1.87214 A12 1.93191 -0.00007 -0.00271 0.00106 -0.00165 1.93026 A13 1.90727 0.00017 0.00018 0.00160 0.00178 1.90905 A14 1.93843 0.00005 0.00084 -0.00030 0.00054 1.93897 A15 1.93831 0.00003 0.00081 -0.00041 0.00039 1.93870 A16 1.87278 -0.00009 0.00047 -0.00097 -0.00050 1.87229 A17 1.87273 -0.00013 0.00047 -0.00125 -0.00078 1.87195 A18 1.93268 -0.00026 -0.00271 -0.00044 -0.00316 1.92953 A19 1.90714 0.00021 0.00017 0.00203 0.00219 1.90934 A20 1.93818 0.00013 0.00083 0.00023 0.00106 1.93924 A21 1.93797 0.00014 0.00077 0.00034 0.00111 1.93908 D1 1.18839 -0.00002 0.00063 -0.00024 0.00039 1.18878 D2 -3.04671 0.00007 0.00133 0.00053 0.00186 -3.04484 D3 -0.92911 0.00001 0.00092 0.00001 0.00093 -0.92818 D4 3.04829 -0.00007 -0.00131 -0.00105 -0.00235 3.04594 D5 -1.18681 0.00003 -0.00060 -0.00027 -0.00087 -1.18768 D6 0.93079 -0.00003 -0.00101 -0.00079 -0.00180 0.92898 D7 3.04723 -0.00006 -0.00091 -0.00134 -0.00224 3.04499 D8 -1.18802 0.00004 -0.00025 -0.00048 -0.00073 -1.18875 D9 0.92943 -0.00001 -0.00064 -0.00089 -0.00153 0.92790 D10 1.18720 -0.00004 0.00105 -0.00074 0.00030 1.18750 D11 -3.04805 0.00006 0.00171 0.00011 0.00182 -3.04624 D12 -0.93060 0.00001 0.00131 -0.00030 0.00102 -0.92959 D13 1.18679 -0.00002 0.00035 0.00069 0.00104 1.18783 D14 -3.04863 0.00011 0.00103 0.00192 0.00294 -3.04569 D15 -0.93106 0.00004 0.00065 0.00128 0.00193 -0.92914 D16 3.04696 -0.00010 -0.00144 -0.00059 -0.00203 3.04493 D17 -1.18846 0.00002 -0.00076 0.00064 -0.00013 -1.18859 D18 0.92911 -0.00004 -0.00114 0.00000 -0.00114 0.92797 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.007460 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-6.442433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.485611 0.476089 0.000164 2 6 0 2.272280 1.297120 -1.423646 3 1 0 1.921620 0.789862 -2.324404 4 1 0 1.925993 2.332353 -1.432441 5 1 0 3.359357 1.246978 -1.342026 6 6 0 2.270186 -1.169155 -0.001607 7 1 0 1.922509 -1.695079 0.889549 8 1 0 1.919582 -1.694352 -0.892081 9 1 0 3.357645 -1.075932 -0.003515 10 6 0 2.275227 1.295684 1.423569 11 1 0 1.929036 2.330898 1.434559 12 1 0 1.926481 0.787195 2.324394 13 1 0 3.362165 1.245598 1.339994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822135 0.000000 3 H 2.385828 1.091622 0.000000 4 H 2.385793 1.091650 1.781824 0.000000 5 H 2.430364 1.091289 1.800309 1.800208 0.000000 6 C 1.822742 2.846878 3.058534 3.798199 2.969969 7 H 2.386599 3.798218 4.062564 4.648855 3.962342 8 H 2.386471 3.058735 2.867555 4.062805 3.305574 9 H 2.431726 2.970886 3.306038 3.963315 2.680956 10 C 1.822446 2.847217 3.798447 3.058339 2.970897 11 H 2.386300 3.058734 4.062592 2.867002 3.306074 12 H 2.386042 3.798343 4.648802 4.062182 3.963228 13 H 2.430790 2.971230 3.963670 3.306058 2.682021 6 7 8 9 10 6 C 0.000000 7 H 1.091620 0.000000 8 H 1.091649 1.781632 0.000000 9 H 1.091449 1.800144 1.800004 0.000000 10 C 2.847207 3.058472 3.798556 2.971996 0.000000 11 H 3.798596 4.062704 4.649298 3.964274 1.091620 12 H 3.058713 2.867139 4.062491 3.307361 1.091637 13 H 2.970412 3.305010 3.963143 2.682264 1.091296 11 12 13 11 H 0.000000 12 H 1.781805 0.000000 13 H 1.800187 1.800102 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 16 0 0.000174 -0.000335 -0.521374 2 6 0 -0.558791 -1.545703 0.265754 3 1 0 -1.575119 -1.737776 -0.083279 4 1 0 0.100719 -2.343140 -0.081870 5 1 0 -0.526852 -1.455105 1.352807 6 6 0 -1.059609 1.256777 0.265341 7 1 0 -0.717273 2.233184 -0.082608 8 1 0 -2.079624 1.085050 -0.083623 9 1 0 -0.999217 1.183909 1.352679 10 6 0 1.618197 0.289336 0.265646 11 1 0 2.292828 -0.495342 -0.081902 12 1 0 1.979157 1.258636 -0.083405 13 1 0 1.523810 0.273486 1.352738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9089681 5.9076511 3.6678321 Standard basis: 6-31G(d,p) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 185.9580748291 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 109 RedAO= T EigKep= 4.30D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jcw311\3rd yr INROGANIC COMPlab\Project\N(CH3)4\s(ch3)3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.902993 0.000144 0.000087 -0.429656 Ang= 50.89 deg. Keep R1 ints in memory in canonical form, NReq=18960332. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -517.683260096 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0050 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 16 -0.000000263 -0.000212434 -0.000131780 2 6 -0.000067287 0.000163844 -0.000058692 3 1 0.000051831 -0.000020221 0.000009420 4 1 0.000039426 -0.000025448 0.000021536 5 1 0.000022682 0.000001553 -0.000026970 6 6 -0.000056212 -0.000151976 -0.000038234 7 1 0.000001071 0.000064718 0.000015416 8 1 0.000012478 0.000070075 -0.000007156 9 1 -0.000071652 0.000047608 0.000029705 10 6 -0.000094708 0.000033981 0.000188606 11 1 0.000027950 -0.000009151 -0.000040835 12 1 0.000029247 -0.000009519 -0.000018421 13 1 0.000105436 0.000046972 0.000057405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212434 RMS 0.000074435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217501 RMS 0.000055399 Search for a local minimum. Step number 5 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.21D-06 DEPred=-6.44D-06 R= 3.43D-01 Trust test= 3.43D-01 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00634 0.00635 0.00636 0.04474 0.07373 Eigenvalues --- 0.07442 0.07449 0.07590 0.07894 0.07903 Eigenvalues --- 0.12420 0.13582 0.13855 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16714 Eigenvalues --- 0.18233 0.21539 0.27745 0.28852 0.35834 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37514 0.38144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.66795759D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90249 0.13009 -0.03258 Iteration 1 RMS(Cart)= 0.00067266 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44334 0.00010 0.00015 0.00025 0.00040 3.44374 R2 3.44448 -0.00007 -0.00002 -0.00003 -0.00005 3.44444 R3 3.44392 0.00022 0.00016 0.00063 0.00079 3.44471 R4 2.06287 -0.00001 0.00006 -0.00016 -0.00009 2.06277 R5 2.06292 -0.00004 0.00006 -0.00022 -0.00016 2.06276 R6 2.06224 0.00001 0.00000 -0.00003 -0.00003 2.06220 R7 2.06286 -0.00001 0.00006 -0.00017 -0.00011 2.06275 R8 2.06292 -0.00004 0.00006 -0.00022 -0.00016 2.06276 R9 2.06254 -0.00006 -0.00002 -0.00018 -0.00020 2.06234 R10 2.06286 -0.00002 0.00006 -0.00016 -0.00011 2.06275 R11 2.06290 -0.00003 0.00007 -0.00021 -0.00014 2.06275 R12 2.06225 0.00011 0.00004 0.00014 0.00017 2.06243 A1 1.79273 0.00009 0.00004 0.00076 0.00080 1.79353 A2 1.79323 -0.00002 -0.00006 0.00020 0.00015 1.79338 A3 1.79281 0.00001 -0.00003 0.00031 0.00028 1.79309 A4 1.87204 -0.00001 0.00017 -0.00030 -0.00013 1.87191 A5 1.87197 0.00000 0.00018 -0.00019 -0.00001 1.87196 A6 1.92935 0.00004 -0.00016 0.00021 0.00005 1.92940 A7 1.90935 0.00003 -0.00018 0.00055 0.00037 1.90972 A8 1.93944 -0.00004 0.00000 -0.00025 -0.00026 1.93919 A9 1.93924 -0.00001 0.00001 -0.00001 0.00000 1.93924 A10 1.87233 -0.00006 0.00014 -0.00052 -0.00038 1.87195 A11 1.87214 -0.00003 0.00011 -0.00023 -0.00012 1.87202 A12 1.93026 -0.00007 -0.00026 -0.00029 -0.00055 1.92971 A13 1.90905 0.00008 -0.00015 0.00085 0.00070 1.90975 A14 1.93897 0.00003 0.00008 -0.00006 0.00002 1.93899 A15 1.93870 0.00005 0.00009 0.00022 0.00031 1.93901 A16 1.87229 -0.00005 0.00012 -0.00047 -0.00035 1.87194 A17 1.87195 0.00002 0.00015 -0.00003 0.00012 1.87207 A18 1.92953 0.00011 -0.00012 0.00054 0.00043 1.92995 A19 1.90934 0.00003 -0.00019 0.00054 0.00036 1.90969 A20 1.93924 -0.00005 0.00003 -0.00042 -0.00039 1.93885 A21 1.93908 -0.00005 0.00001 -0.00016 -0.00015 1.93893 D1 1.18878 -0.00003 0.00006 -0.00084 -0.00078 1.18799 D2 -3.04484 -0.00001 0.00003 -0.00046 -0.00043 -3.04527 D3 -0.92818 -0.00001 0.00005 -0.00047 -0.00042 -0.92859 D4 3.04594 0.00000 0.00002 -0.00022 -0.00019 3.04574 D5 -1.18768 0.00002 -0.00001 0.00017 0.00016 -1.18752 D6 0.92898 0.00002 0.00002 0.00016 0.00017 0.92916 D7 3.04499 -0.00002 0.00008 0.00037 0.00045 3.04544 D8 -1.18875 0.00002 0.00003 0.00098 0.00101 -1.18774 D9 0.92790 0.00003 0.00005 0.00094 0.00098 0.92889 D10 1.18750 -0.00003 0.00013 -0.00017 -0.00004 1.18747 D11 -3.04624 0.00001 0.00009 0.00043 0.00052 -3.04571 D12 -0.92959 0.00001 0.00011 0.00039 0.00050 -0.92909 D13 1.18783 -0.00006 -0.00005 -0.00038 -0.00042 1.18741 D14 -3.04569 -0.00005 -0.00013 0.00000 -0.00012 -3.04582 D15 -0.92914 -0.00003 -0.00009 0.00011 0.00003 -0.92911 D16 3.04493 0.00003 -0.00003 0.00059 0.00057 3.04550 D17 -1.18859 0.00005 -0.00011 0.00097 0.00086 -1.18772 D18 0.92797 0.00007 -0.00007 0.00108 0.00102 0.92898 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001728 0.001800 YES RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-4.707310D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8221 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.8227 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.8224 -DE/DX = 0.0002 ! ! R4 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0913 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0914 -DE/DX = -0.0001 ! ! R10 R(10,11) 1.0916 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0913 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 102.716 -DE/DX = 0.0001 ! ! A2 A(2,1,10) 102.7447 -DE/DX = 0.0 ! ! A3 A(6,1,10) 102.7203 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.2601 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.2562 -DE/DX = 0.0 ! ! A6 A(1,2,5) 110.5434 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.3976 -DE/DX = 0.0 ! ! A8 A(3,2,5) 111.1219 -DE/DX = 0.0 ! ! A9 A(4,2,5) 111.1104 -DE/DX = 0.0 ! ! A10 A(1,6,7) 107.2764 -DE/DX = -0.0001 ! ! A11 A(1,6,8) 107.2658 -DE/DX = 0.0 ! ! A12 A(1,6,9) 110.5956 -DE/DX = -0.0001 ! ! A13 A(7,6,8) 109.3804 -DE/DX = 0.0001 ! ! A14 A(7,6,9) 111.0946 -DE/DX = 0.0 ! ! A15 A(8,6,9) 111.0794 -DE/DX = 0.0001 ! ! A16 A(1,10,11) 107.274 -DE/DX = -0.0001 ! ! A17 A(1,10,12) 107.2546 -DE/DX = 0.0 ! ! A18 A(1,10,13) 110.5538 -DE/DX = 0.0001 ! ! A19 A(11,10,12) 109.397 -DE/DX = 0.0 ! ! A20 A(11,10,13) 111.1102 -DE/DX = -0.0001 ! ! A21 A(12,10,13) 111.101 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 68.1118 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -174.4567 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -53.1807 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 174.5194 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -68.0491 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 53.2269 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 174.4652 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -68.1101 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 53.1649 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 68.0389 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -174.5364 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) -53.2614 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 68.0576 -DE/DX = -0.0001 ! ! D14 D(2,1,10,12) -174.5053 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -53.2355 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 174.4619 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) -68.101 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 53.1687 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.485611 0.476089 0.000164 2 6 0 2.272280 1.297120 -1.423646 3 1 0 1.921620 0.789862 -2.324404 4 1 0 1.925993 2.332353 -1.432441 5 1 0 3.359357 1.246978 -1.342026 6 6 0 2.270186 -1.169155 -0.001607 7 1 0 1.922509 -1.695079 0.889549 8 1 0 1.919582 -1.694352 -0.892081 9 1 0 3.357645 -1.075932 -0.003515 10 6 0 2.275227 1.295684 1.423569 11 1 0 1.929036 2.330898 1.434559 12 1 0 1.926481 0.787195 2.324394 13 1 0 3.362165 1.245598 1.339994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.822135 0.000000 3 H 2.385828 1.091622 0.000000 4 H 2.385793 1.091650 1.781824 0.000000 5 H 2.430364 1.091289 1.800309 1.800208 0.000000 6 C 1.822742 2.846878 3.058534 3.798199 2.969969 7 H 2.386599 3.798218 4.062564 4.648855 3.962342 8 H 2.386471 3.058735 2.867555 4.062805 3.305574 9 H 2.431726 2.970886 3.306038 3.963315 2.680956 10 C 1.822446 2.847217 3.798447 3.058339 2.970897 11 H 2.386300 3.058734 4.062592 2.867002 3.306074 12 H 2.386042 3.798343 4.648802 4.062182 3.963228 13 H 2.430790 2.971230 3.963670 3.306058 2.682021 6 7 8 9 10 6 C 0.000000 7 H 1.091620 0.000000 8 H 1.091649 1.781632 0.000000 9 H 1.091449 1.800144 1.800004 0.000000 10 C 2.847207 3.058472 3.798556 2.971996 0.000000 11 H 3.798596 4.062704 4.649298 3.964274 1.091620 12 H 3.058713 2.867139 4.062491 3.307361 1.091637 13 H 2.970412 3.305010 3.963143 2.682264 1.091296 11 12 13 11 H 0.000000 12 H 1.781805 0.000000 13 H 1.800187 1.800102 0.000000 Stoichiometry C3H9S(1+) Framework group C1[X(C3H9S)] Deg. of freedom 33 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 16 0 0.000174 -0.000335 -0.521374 2 6 0 -0.558791 -1.545703 0.265754 3 1 0 -1.575119 -1.737776 -0.083279 4 1 0 0.100719 -2.343140 -0.081870 5 1 0 -0.526852 -1.455105 1.352807 6 6 0 -1.059609 1.256777 0.265341 7 1 0 -0.717273 2.233184 -0.082608 8 1 0 -2.079624 1.085050 -0.083623 9 1 0 -0.999217 1.183909 1.352679 10 6 0 1.618197 0.289336 0.265646 11 1 0 2.292828 -0.495342 -0.081902 12 1 0 1.979157 1.258636 -0.083405 13 1 0 1.523810 0.273486 1.352738 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9089681 5.9076511 3.6678321 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.16711 -10.41826 -10.41825 -10.41824 -8.22564 Alpha occ. eigenvalues -- -6.18825 -6.18825 -6.18214 -1.06915 -0.92097 Alpha occ. eigenvalues -- -0.92089 -0.81209 -0.66862 -0.66217 -0.66212 Alpha occ. eigenvalues -- -0.62226 -0.62220 -0.60259 -0.58064 -0.58058 Alpha occ. eigenvalues -- -0.51519 Alpha virt. eigenvalues -- -0.17633 -0.17619 -0.13418 -0.09927 -0.05815 Alpha virt. eigenvalues -- -0.05812 -0.05753 -0.02775 -0.02773 -0.00493 Alpha virt. eigenvalues -- -0.00484 0.01355 0.16084 0.17613 0.17613 Alpha virt. eigenvalues -- 0.23370 0.23374 0.25277 0.37272 0.39638 Alpha virt. eigenvalues -- 0.39647 0.45563 0.48801 0.48815 0.56392 Alpha virt. eigenvalues -- 0.58608 0.59302 0.59311 0.65032 0.65036 Alpha virt. eigenvalues -- 0.65530 0.66924 0.71078 0.71086 0.71730 Alpha virt. eigenvalues -- 0.71736 0.71839 0.80383 0.80401 1.09264 Alpha virt. eigenvalues -- 1.10802 1.10813 1.21629 1.24086 1.24094 Alpha virt. eigenvalues -- 1.31728 1.31742 1.39886 1.74940 1.81868 Alpha virt. eigenvalues -- 1.81881 1.82564 1.82576 1.84416 1.84429 Alpha virt. eigenvalues -- 1.87316 1.87319 1.89740 1.91313 1.91339 Alpha virt. eigenvalues -- 2.14992 2.14997 2.15205 2.15342 2.16375 Alpha virt. eigenvalues -- 2.16376 2.38487 2.42231 2.42263 2.59517 Alpha virt. eigenvalues -- 2.59521 2.62140 2.63283 2.63882 2.63885 Alpha virt. eigenvalues -- 2.93724 2.98997 2.99015 3.18692 3.20240 Alpha virt. eigenvalues -- 3.20242 3.21842 3.22618 3.22625 3.70241 Alpha virt. eigenvalues -- 4.20645 4.23996 4.24001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 14.970831 0.250595 -0.030598 -0.030596 -0.032253 0.250701 2 C 0.250595 5.163000 0.381888 0.381882 0.376219 -0.030153 3 H -0.030598 0.381888 0.462076 -0.014817 -0.018425 -0.000574 4 H -0.030596 0.381882 -0.014817 0.462129 -0.018428 0.002103 5 H -0.032253 0.376219 -0.018425 -0.018428 0.492201 -0.004118 6 C 0.250701 -0.030153 -0.000574 0.002103 -0.004118 5.163138 7 H -0.030555 0.002101 0.000001 -0.000053 0.000005 0.381861 8 H -0.030562 -0.000571 0.001491 0.000001 -0.000283 0.381853 9 H -0.032173 -0.004107 -0.000283 0.000005 0.004035 0.376164 10 C 0.250674 -0.030154 0.002102 -0.000578 -0.004106 -0.030150 11 H -0.030569 -0.000575 0.000001 0.001495 -0.000283 0.002100 12 H -0.030582 0.002102 -0.000053 0.000001 0.000005 -0.000573 13 H -0.032223 -0.004101 0.000005 -0.000283 0.004030 -0.004109 7 8 9 10 11 12 1 S -0.030555 -0.030562 -0.032173 0.250674 -0.030569 -0.030582 2 C 0.002101 -0.000571 -0.004107 -0.030154 -0.000575 0.002102 3 H 0.000001 0.001491 -0.000283 0.002102 0.000001 -0.000053 4 H -0.000053 0.000001 0.000005 -0.000578 0.001495 0.000001 5 H 0.000005 -0.000283 0.004035 -0.004106 -0.000283 0.000005 6 C 0.381861 0.381853 0.376164 -0.030150 0.002100 -0.000573 7 H 0.462120 -0.014831 -0.018439 -0.000573 0.000001 0.001492 8 H -0.014831 0.462145 -0.018456 0.002100 -0.000053 0.000001 9 H -0.018439 -0.018456 0.492174 -0.004098 0.000005 -0.000282 10 C -0.000573 0.002100 -0.004098 5.163039 0.381866 0.381888 11 H 0.000001 -0.000053 0.000005 0.381866 0.462088 -0.014817 12 H 0.001492 0.000001 -0.000282 0.381888 -0.014817 0.462073 13 H -0.000283 0.000005 0.004025 0.376184 -0.018431 -0.018437 13 1 S -0.032223 2 C -0.004101 3 H 0.000005 4 H -0.000283 5 H 0.004030 6 C -0.004109 7 H -0.000283 8 H 0.000005 9 H 0.004025 10 C 0.376184 11 H -0.018431 12 H -0.018437 13 H 0.492192 Mulliken charges: 1 1 S 0.557310 2 C -0.488127 3 H 0.217186 4 H 0.217140 5 H 0.201400 6 C -0.488244 7 H 0.217154 8 H 0.217161 9 H 0.201430 10 C -0.488192 11 H 0.217172 12 H 0.217183 13 H 0.201426 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.557310 2 C 0.147599 6 C 0.147502 10 C 0.147589 Electronic spatial extent (au): = 413.8724 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0002 Z= 0.9639 Tot= 0.9639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8909 YY= -22.8934 ZZ= -30.6344 XY= -0.0011 XZ= -0.0003 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5820 YY= 2.5795 ZZ= -5.1615 XY= -0.0011 XZ= -0.0003 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6036 YYY= -1.5213 ZZZ= 5.4612 XYY= -2.5987 XXY= 1.5258 XXZ= -0.7882 XZZ= -0.0049 YZZ= 0.0040 YYZ= -0.7878 XYZ= -0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -194.1695 YYYY= -194.1292 ZZZZ= -76.4003 XXXY= -0.0067 XXXZ= 2.2290 YYYX= -0.0087 YYYZ= -1.3005 ZZZX= -0.0069 ZZZY= 0.0076 XXYY= -64.7061 XXZZ= -50.5112 YYZZ= -50.5103 XXYZ= 1.3056 YYXZ= -2.2229 ZZXY= 0.0018 N-N= 1.859580748291D+02 E-N=-1.583539958626D+03 KE= 5.151298969623D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|C3H9S1(1+)|JCW31 1|05-Mar-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||[S(CH3)3]+ Optimisation||1,1|S,1.4856113948,0.4760891043,0.0001643704|C,2.2722804 3,1.2971199477,-1.4236460547|H,1.921619719,0.7898618324,-2.3244042383| H,1.9259927088,2.3323531998,-1.4324406507|H,3.3593572067,1.2469776071, -1.3420260496|C,2.2701857411,-1.1691553031,-0.0016073463|H,1.922508828 ,-1.6950788697,0.8895486436|H,1.9195824436,-1.6943516099,-0.8920806907 |H,3.3576448885,-1.0759322755,-0.0035146032|C,2.2752266048,1.295684479 ,1.4235687971|H,1.9290362349,2.3308975477,1.4345594492|H,1.9264805949, 0.7871954323,2.3243942663|H,3.362164705,1.2455981479,1.3399935969||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-517.6832601|RMSD=8.812e-009|RMSF=7 .444e-005|Dipole=0.3792313,-0.0005259,-0.0003157|Quadrupole=-3.8374012 ,1.9193151,1.918086,0.0065875,0.0066481,0.001032|PG=C01 [X(C3H9S1)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 05 17:05:14 2014.