GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070666913 RMS 0.016101724 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.17D-02 DEPred=-4.45D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 5.0454D-01 1.4632D+00 Trust test= 9.38D-01 RLast= 4.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00099 0.01554 0.01853 0.02301 0.02714 Eigenvalues --- 0.04221 0.05312 0.07370 0.08524 0.08628 Eigenvalues --- 0.09829 0.10262 0.11679 0.13721 0.18079 Eigenvalues --- 0.26143 0.26733 0.27541 0.28153 0.28861 Eigenvalues --- 0.30179 0.32903 0.42636 0.70866 RFO step: Lambda=-1.93802166D-02 EMin=-9.89680318D-04 Quartic linear search produced a step of 0.59597. Iteration 1 RMS(Cart)= 0.12687461 RMS(Int)= 0.06479968 Iteration 2 RMS(Cart)= 0.10028348 RMS(Int)= 0.00442336 Iteration 3 RMS(Cart)= 0.00652618 RMS(Int)= 0.00014056 Iteration 4 RMS(Cart)= 0.00001577 RMS(Int)= 0.00014036 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03639 0.00462 0.00857 0.01738 0.02595 2.06234 R2 2.54638 -0.00984 -0.00869 -0.01257 -0.02126 2.52512 R3 2.85423 -0.02952 -0.03335 -0.05184 -0.08519 2.76904 R4 2.02968 0.00323 0.00457 0.00545 0.01002 2.03970 R5 2.02872 0.00273 0.00400 0.00690 0.01090 2.03962 R6 1.88166 0.04734 0.06097 0.09108 0.15205 2.03371 R7 2.65140 -0.07067 -0.15423 -0.02498 -0.17920 2.47219 R8 2.03046 -0.00002 0.00504 0.00599 0.01102 2.04148 R9 2.02971 -0.00048 0.00459 0.00809 0.01268 2.04239 A1 2.09427 0.00194 0.00111 0.00821 0.00920 2.10347 A2 2.06071 -0.00997 -0.01890 -0.03594 -0.05495 2.00576 A3 2.12814 0.00803 0.01775 0.02810 0.04574 2.17387 A4 2.11096 0.00483 0.00987 0.02681 0.03668 2.14765 A5 2.10612 0.00290 0.00699 0.02397 0.03096 2.13708 A6 2.06610 -0.00772 -0.01686 -0.05077 -0.06764 1.99846 A7 2.06049 -0.00451 -0.02257 -0.03616 -0.05882 2.00167 A8 2.11981 0.00317 0.01633 0.03127 0.04749 2.16730 A9 2.10283 0.00134 0.00621 0.00521 0.01131 2.11414 A10 2.11538 0.00283 0.01251 0.02998 0.04249 2.15787 A11 2.10866 0.00083 0.00850 0.02323 0.03172 2.14038 A12 2.05914 -0.00365 -0.02101 -0.05320 -0.07421 1.98493 D1 -3.13035 0.00003 0.00670 -0.02923 -0.02272 3.13012 D2 0.00919 0.00000 0.00548 -0.02478 -0.01949 -0.01030 D3 -0.00144 0.00002 -0.00086 0.00530 0.00463 0.00319 D4 3.13810 -0.00001 -0.00208 0.00976 0.00786 -3.13722 D5 0.18068 0.00029 0.10768 -0.46515 -0.35787 -0.17719 D6 -2.94936 0.00024 0.11456 -0.49726 -0.38270 2.95112 D7 -2.94847 0.00022 0.11510 -0.49935 -0.38425 2.95047 D8 0.20468 0.00017 0.12198 -0.53145 -0.40908 -0.20440 D9 0.00305 -0.00002 0.00182 -0.00896 -0.00696 -0.00390 D10 -3.14114 -0.00003 0.00027 -0.00268 -0.00222 3.13982 D11 -3.12671 -0.00004 0.00887 -0.04157 -0.03288 3.12359 D12 0.01228 -0.00004 0.00732 -0.03528 -0.02815 -0.01587 Item Value Threshold Converged? Maximum Force 0.070667 0.000450 NO RMS Force 0.016102 0.000300 NO Maximum Displacement 0.631383 0.001800 NO RMS Displacement 0.221198 0.001200 NO Predicted change in Energy=-1.478878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370153 1.867662 -0.618170 2 1 0 -2.449651 1.748733 -0.725718 3 6 0 -0.825433 3.085737 -0.546718 4 1 0 0.234867 3.250498 -0.429938 5 1 0 -1.415386 3.987952 -0.600567 6 6 0 -0.615103 0.613994 -0.544996 7 1 0 -1.219932 -0.269125 -0.433302 8 6 0 0.688546 0.535717 -0.621370 9 1 0 1.333020 1.393176 -0.749735 10 1 0 1.220497 -0.403269 -0.562774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091342 0.000000 3 C 1.336238 2.111328 0.000000 4 H 2.126912 3.090214 1.079361 0.000000 5 H 2.120845 2.469710 1.079322 1.815568 0.000000 6 C 1.465311 2.164684 2.480676 2.772515 3.468015 7 H 2.150024 2.381065 3.379881 3.808438 4.264843 8 C 2.452005 3.366092 2.966531 2.759077 4.042882 9 H 2.747652 3.799421 2.750436 2.181251 3.782704 10 H 3.445528 4.257657 4.044657 3.786704 5.121731 6 7 8 9 10 6 C 0.000000 7 H 1.076194 0.000000 8 C 1.308228 2.079766 0.000000 9 H 2.108133 3.062832 1.080306 0.000000 10 H 2.098706 2.447539 1.080786 1.809649 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.720538 0.583552 0.040033 2 1 0 -1.166941 1.573097 0.152072 3 6 0 -1.492275 -0.505030 -0.030280 4 1 0 -1.095140 -1.501348 -0.151329 5 1 0 -2.568878 -0.456401 0.028867 6 6 0 0.742526 0.571687 -0.040211 7 1 0 1.194451 1.542001 -0.151788 8 6 0 1.473637 -0.510901 0.030084 9 1 0 1.064055 -1.502325 0.158078 10 1 0 2.552356 -0.490876 -0.033657 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8534277 6.0048553 4.6758501 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0423271595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.000065 0.000024 0.012880 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.482954663021E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0037 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 -0.002726614 0.005200018 0.000662397 2 1 -0.001343027 -0.000437886 -0.000545077 3 6 -0.002193127 -0.001541750 -0.000311102 4 1 0.000447756 0.001850644 0.000128448 5 1 0.000977641 0.001147283 0.000158424 6 6 -0.032118228 0.006825284 0.000671991 7 1 -0.006824604 -0.008265498 0.001676245 8 6 0.038466965 -0.004682558 -0.002063077 9 1 0.002716437 0.000276868 -0.000081965 10 1 0.002596800 -0.000372407 -0.000296283 ------------------------------------------------------------------- Cartesian Forces: Max 0.038466965 RMS 0.009603942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044055379 RMS 0.008138848 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.07D-02 DEPred=-1.48D-02 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-01 DXNew= 8.4853D-01 2.4789D+00 Trust test= 7.22D-01 RLast= 8.26D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00099 0.01554 0.01853 0.02300 0.02713 Eigenvalues --- 0.04221 0.05312 0.07643 0.08393 0.08715 Eigenvalues --- 0.09849 0.10230 0.11681 0.13740 0.16822 Eigenvalues --- 0.26127 0.27358 0.27524 0.28108 0.28577 Eigenvalues --- 0.29806 0.32187 0.66031 0.72769 RFO step: Lambda=-3.28124399D-03 EMin=-9.89230819D-04 Quartic linear search produced a step of -0.15442. Iteration 1 RMS(Cart)= 0.11593507 RMS(Int)= 0.08445768 Iteration 2 RMS(Cart)= 0.10866011 RMS(Int)= 0.01541690 Iteration 3 RMS(Cart)= 0.02479931 RMS(Int)= 0.00024076 Iteration 4 RMS(Cart)= 0.00033115 RMS(Int)= 0.00004945 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06234 0.00143 -0.00401 0.01300 0.00899 2.07133 R2 2.52512 0.00101 0.00328 -0.00786 -0.00458 2.52054 R3 2.76904 0.00781 0.01315 -0.02873 -0.01558 2.75346 R4 2.03970 0.00074 -0.00155 0.00475 0.00321 2.04290 R5 2.03962 0.00042 -0.00168 0.00477 0.00309 2.04271 R6 2.03371 0.01079 -0.02348 0.06441 0.04093 2.07464 R7 2.47219 0.04406 0.02767 0.04299 0.07067 2.54286 R8 2.04148 0.00185 -0.00170 0.00022 -0.00148 2.04000 R9 2.04239 0.00159 -0.00196 0.00029 -0.00167 2.04073 A1 2.10347 -0.00110 -0.00142 0.00352 0.00204 2.10551 A2 2.00576 -0.00169 0.00849 -0.02514 -0.01672 1.98904 A3 2.17387 0.00279 -0.00706 0.02129 0.01416 2.18804 A4 2.14765 0.00140 -0.00566 0.02147 0.01580 2.16345 A5 2.13708 0.00078 -0.00478 0.01979 0.01500 2.15208 A6 1.99846 -0.00219 0.01044 -0.04126 -0.03082 1.96763 A7 2.00167 -0.00300 0.00908 -0.00833 0.00070 2.00237 A8 2.16730 0.00405 -0.00733 0.02242 0.01503 2.18234 A9 2.11414 -0.00105 -0.00175 -0.01437 -0.01616 2.09798 A10 2.15787 0.00130 -0.00656 0.00956 0.00299 2.16085 A11 2.14038 0.00150 -0.00490 0.00857 0.00367 2.14405 A12 1.98493 -0.00280 0.01146 -0.01814 -0.00669 1.97824 D1 3.13012 0.00003 0.00351 -0.02789 -0.02440 3.10572 D2 -0.01030 0.00011 0.00301 -0.02084 -0.01785 -0.02815 D3 0.00319 -0.00013 -0.00072 0.00108 0.00039 0.00358 D4 -3.13722 -0.00004 -0.00121 0.00813 0.00694 -3.13029 D5 -0.17719 -0.00039 0.05526 -0.47318 -0.41786 -0.59504 D6 2.95112 -0.00024 0.05910 -0.49767 -0.43868 2.51244 D7 2.95047 -0.00025 0.05933 -0.50051 -0.44107 2.50940 D8 -0.20440 -0.00009 0.06317 -0.52500 -0.46189 -0.66630 D9 -0.00390 0.00003 0.00107 -0.00567 -0.00468 -0.00859 D10 3.13982 0.00006 0.00034 0.00257 0.00283 -3.14053 D11 3.12359 0.00018 0.00508 -0.03159 -0.02643 3.09716 D12 -0.01587 0.00021 0.00435 -0.02335 -0.01891 -0.03479 Item Value Threshold Converged? Maximum Force 0.044055 0.000450 NO RMS Force 0.008139 0.000300 NO Maximum Displacement 0.674598 0.001800 NO RMS Displacement 0.244713 0.001200 NO Predicted change in Energy=-2.626152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337483 1.886077 -0.690531 2 1 0 -2.363666 1.734746 -1.044769 3 6 0 -0.873659 3.114411 -0.455749 4 1 0 0.116606 3.323564 -0.075856 5 1 0 -1.455801 4.010219 -0.620380 6 6 0 -0.598286 0.649517 -0.472452 7 1 0 -1.205563 -0.191056 -0.111988 8 6 0 0.714678 0.481379 -0.714439 9 1 0 1.357070 1.255210 -1.106717 10 1 0 1.227376 -0.452992 -0.540409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096101 0.000000 3 C 1.333814 2.114366 0.000000 4 H 2.135080 3.100787 1.081058 0.000000 5 H 2.128592 2.486384 1.080956 1.800130 0.000000 6 C 1.457069 2.149845 2.480285 2.796227 3.471532 7 H 2.160230 2.433103 3.339826 3.755261 4.239315 8 C 2.486988 3.340096 3.085869 2.973801 4.143976 9 H 2.798539 3.752022 2.975994 2.622882 3.967221 10 H 3.474518 4.235109 4.140999 3.963835 5.208271 6 7 8 9 10 6 C 0.000000 7 H 1.097854 0.000000 8 C 1.345623 2.121896 0.000000 9 H 2.143029 3.106165 1.079521 0.000000 10 H 2.133819 2.484220 1.079905 1.804295 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.719715 0.545762 0.129271 2 1 0 -1.109995 1.501209 0.498377 3 6 0 -1.538423 -0.484651 -0.087584 4 1 0 -1.216883 -1.439082 -0.480471 5 1 0 -2.601256 -0.449315 0.106331 6 6 0 0.714431 0.552083 -0.128091 7 1 0 1.110861 1.507674 -0.495479 8 6 0 1.542507 -0.486550 0.086927 9 1 0 1.222207 -1.437889 0.484076 10 1 0 2.602264 -0.442464 -0.115969 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4295799 5.6157660 4.5761084 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5662531455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.001324 -0.003493 -0.003840 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.468563135887E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0036 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 -0.005488227 0.005554660 -0.000071278 2 1 0.000115717 0.000441338 -0.001053565 3 6 0.001144249 0.001190443 0.000078551 4 1 0.000225558 -0.000790453 -0.000366782 5 1 -0.000257103 -0.000506379 0.000072671 6 6 0.017789155 -0.010161250 -0.002117118 7 1 0.000935145 0.001691832 0.000547828 8 6 -0.013623586 0.001857434 0.002670666 9 1 -0.000506006 0.000613642 0.000602176 10 1 -0.000334902 0.000108733 -0.000363150 ------------------------------------------------------------------- Cartesian Forces: Max 0.017789155 RMS 0.004802182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014959037 RMS 0.003015083 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.44D-03 DEPred=-2.63D-03 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 8.87D-01 DXNew= 1.4270D+00 2.6605D+00 Trust test= 5.48D-01 RLast= 8.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00186 0.01537 0.01847 0.02298 0.02702 Eigenvalues --- 0.04219 0.05311 0.07646 0.08367 0.08919 Eigenvalues --- 0.09865 0.10250 0.11680 0.13740 0.18576 Eigenvalues --- 0.26135 0.27365 0.27601 0.27894 0.28899 Eigenvalues --- 0.29440 0.31379 0.62532 0.70856 RFO step: Lambda=-1.86776603D-03 EMin=-1.86393643D-03 I= 1 Eig= -1.86D-03 Dot1= -4.54D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.54D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.84D-04. Quartic linear search produced a step of -0.24034. Iteration 1 RMS(Cart)= 0.10573359 RMS(Int)= 0.00507765 Iteration 2 RMS(Cart)= 0.00761263 RMS(Int)= 0.00003055 Iteration 3 RMS(Cart)= 0.00002931 RMS(Int)= 0.00002687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07133 0.00017 -0.00216 -0.00199 -0.00415 2.06718 R2 2.52054 0.00025 0.00110 0.00152 0.00262 2.52317 R3 2.75346 0.00736 0.00374 -0.00404 -0.00030 2.75317 R4 2.04290 -0.00008 -0.00077 -0.00112 -0.00189 2.04102 R5 2.04271 -0.00029 -0.00074 -0.00071 -0.00146 2.04125 R6 2.07464 -0.00163 -0.00984 -0.01159 -0.02142 2.05322 R7 2.54286 -0.01496 -0.01698 -0.01865 -0.03564 2.50722 R8 2.04000 -0.00008 0.00036 -0.00028 0.00007 2.04007 R9 2.04073 -0.00031 0.00040 0.00037 0.00077 2.04149 A1 2.10551 0.00076 -0.00049 -0.00288 -0.00341 2.10210 A2 1.98904 0.00163 0.00402 0.00372 0.00770 1.99674 A3 2.18804 -0.00236 -0.00340 -0.00163 -0.00507 2.18297 A4 2.16345 -0.00079 -0.00380 -0.00374 -0.00754 2.15591 A5 2.15208 -0.00007 -0.00361 -0.00426 -0.00787 2.14421 A6 1.96763 0.00086 0.00741 0.00799 0.01540 1.98303 A7 2.00237 0.00064 -0.00017 0.00223 0.00202 2.00439 A8 2.18234 -0.00176 -0.00361 -0.00359 -0.00725 2.17509 A9 2.09798 0.00114 0.00388 0.00067 0.00451 2.10249 A10 2.16085 -0.00095 -0.00072 -0.00004 -0.00075 2.16010 A11 2.14405 0.00035 -0.00088 -0.00288 -0.00376 2.14029 A12 1.97824 0.00061 0.00161 0.00289 0.00450 1.98275 D1 3.10572 0.00068 0.00586 -0.02255 -0.01664 3.08907 D2 -0.02815 0.00052 0.00429 -0.02014 -0.01581 -0.04395 D3 0.00358 -0.00004 -0.00009 0.00361 0.00348 0.00706 D4 -3.13029 -0.00020 -0.00167 0.00603 0.00432 -3.12597 D5 -0.59504 -0.00063 0.10043 -0.27370 -0.17325 -0.76829 D6 2.51244 -0.00005 0.10543 -0.29754 -0.19205 2.32039 D7 2.50940 0.00004 0.10601 -0.29845 -0.19251 2.31690 D8 -0.66630 0.00062 0.11101 -0.32230 -0.21131 -0.87760 D9 -0.00859 0.00024 0.00113 -0.00758 -0.00644 -0.01502 D10 -3.14053 0.00003 -0.00068 -0.00404 -0.00470 3.13795 D11 3.09716 0.00084 0.00635 -0.03262 -0.02629 3.07087 D12 -0.03479 0.00063 0.00455 -0.02908 -0.02455 -0.05934 Item Value Threshold Converged? Maximum Force 0.014959 0.000450 NO RMS Force 0.003015 0.000300 NO Maximum Displacement 0.286392 0.001800 NO RMS Displacement 0.108053 0.001200 NO Predicted change in Energy=-4.891669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.307709 1.891277 -0.723063 2 1 0 -2.291597 1.735187 -1.174975 3 6 0 -0.891874 3.122382 -0.416101 4 1 0 0.048284 3.329712 0.073436 5 1 0 -1.473089 4.007489 -0.629587 6 6 0 -0.573261 0.664967 -0.441385 7 1 0 -1.163632 -0.126987 0.011151 8 6 0 0.700706 0.461254 -0.750926 9 1 0 1.318336 1.186914 -1.258269 10 1 0 1.215107 -0.461119 -0.523571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093903 0.000000 3 C 1.335201 2.111735 0.000000 4 H 2.131249 3.094524 1.080060 0.000000 5 H 2.124721 2.476037 1.080185 1.807816 0.000000 6 C 1.456912 2.153185 2.478113 2.784281 3.466635 7 H 2.152491 2.479292 3.288585 3.663521 4.195259 8 C 2.465659 3.279725 3.119298 3.055041 4.161236 9 H 2.771044 3.652281 3.056192 2.824545 4.017827 10 H 3.455165 4.188683 4.158413 4.011021 5.215946 6 7 8 9 10 6 C 0.000000 7 H 1.086517 0.000000 8 C 1.326765 2.098224 0.000000 9 H 2.125527 3.081871 1.079559 0.000000 10 H 2.114967 2.460889 1.080311 1.807333 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.704673 0.524756 0.168036 2 1 0 -1.057436 1.448822 0.635245 3 6 0 -1.559658 -0.463017 -0.107768 4 1 0 -1.274704 -1.375753 -0.610006 5 1 0 -2.608585 -0.418156 0.146279 6 6 0 0.712870 0.523385 -0.168364 7 1 0 1.072487 1.436988 -0.633683 8 6 0 1.552192 -0.466397 0.107633 9 1 0 1.265522 -1.369496 0.625011 10 1 0 2.598330 -0.434767 -0.160071 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2561660 5.4966103 4.6157958 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6552749322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001356 -0.002514 0.001782 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.469737917745E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0036 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 -0.006833389 0.010265865 0.001337844 2 1 -0.000342866 -0.000491143 -0.002086153 3 6 0.000191281 -0.002136401 -0.000751222 4 1 0.000612168 0.000148566 -0.000542261 5 1 0.000255038 0.000248923 0.000431750 6 6 -0.002189515 -0.004693996 -0.000332630 7 1 -0.003409656 -0.002302202 0.004064812 8 6 0.009576190 -0.001641658 -0.001921760 9 1 0.001063698 0.000980110 0.000717811 10 1 0.001077051 -0.000378063 -0.000918190 ------------------------------------------------------------------- Cartesian Forces: Max 0.010265865 RMS 0.003306484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011905393 RMS 0.003045075 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58451. Iteration 1 RMS(Cart)= 0.06335808 RMS(Int)= 0.00165458 Iteration 2 RMS(Cart)= 0.00231436 RMS(Int)= 0.00000655 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06718 0.00124 0.00243 0.00000 0.00243 2.06960 R2 2.52317 -0.00147 -0.00153 0.00000 -0.00153 2.52163 R3 2.75317 0.01016 0.00017 0.00000 0.00017 2.75334 R4 2.04102 0.00032 0.00110 0.00000 0.00110 2.04212 R5 2.04125 -0.00002 0.00085 0.00000 0.00085 2.04211 R6 2.05322 0.00522 0.01252 0.00000 0.01252 2.06574 R7 2.50722 0.01191 0.02083 0.00000 0.02083 2.52805 R8 2.04007 0.00093 -0.00004 0.00000 -0.00004 2.04003 R9 2.04149 0.00064 -0.00045 0.00000 -0.00045 2.04104 A1 2.10210 0.00168 0.00199 0.00000 0.00200 2.10411 A2 1.99674 0.00075 -0.00450 0.00000 -0.00449 1.99225 A3 2.18297 -0.00238 0.00296 0.00000 0.00298 2.18594 A4 2.15591 -0.00029 0.00441 0.00000 0.00441 2.16032 A5 2.14421 0.00066 0.00460 0.00000 0.00460 2.14881 A6 1.98303 -0.00036 -0.00900 0.00000 -0.00900 1.97403 A7 2.00439 -0.00083 -0.00118 0.00000 -0.00117 2.00322 A8 2.17509 -0.00115 0.00423 0.00000 0.00425 2.17934 A9 2.10249 0.00203 -0.00264 0.00000 -0.00262 2.09987 A10 2.16010 -0.00047 0.00044 0.00000 0.00044 2.16054 A11 2.14029 0.00140 0.00220 0.00000 0.00220 2.14249 A12 1.98275 -0.00093 -0.00263 0.00000 -0.00263 1.98011 D1 3.08907 0.00128 0.00973 0.00000 0.00972 3.09879 D2 -0.04395 0.00084 0.00924 0.00000 0.00923 -0.03472 D3 0.00706 0.00003 -0.00204 0.00000 -0.00203 0.00503 D4 -3.12597 -0.00041 -0.00252 0.00000 -0.00252 -3.12849 D5 -0.76829 -0.00105 0.10127 0.00000 0.10126 -0.66703 D6 2.32039 0.00011 0.11226 0.00000 0.11225 2.43264 D7 2.31690 0.00017 0.11252 0.00000 0.11253 2.42943 D8 -0.87760 0.00133 0.12351 0.00000 0.12351 -0.75409 D9 -0.01502 0.00054 0.00376 0.00000 0.00376 -0.01126 D10 3.13795 0.00000 0.00275 0.00000 0.00274 3.14070 D11 3.07087 0.00167 0.01537 0.00000 0.01537 3.08624 D12 -0.05934 0.00113 0.01435 0.00000 0.01435 -0.04499 Item Value Threshold Converged? Maximum Force 0.011905 0.000450 NO RMS Force 0.003045 0.000300 NO Maximum Displacement 0.165346 0.001800 NO RMS Displacement 0.063252 0.001200 NO Predicted change in Energy=-1.194706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325954 1.887868 -0.704359 2 1 0 -2.335648 1.734758 -1.099974 3 6 0 -0.880478 3.117434 -0.439187 4 1 0 0.090392 3.325746 -0.012797 5 1 0 -1.462375 4.008972 -0.624471 6 6 0 -0.588575 0.655366 -0.459264 7 1 0 -1.189107 -0.166011 -0.059687 8 6 0 0.708929 0.473757 -0.729780 9 1 0 1.341728 1.229065 -1.170772 10 1 0 1.222361 -0.455879 -0.532999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095188 0.000000 3 C 1.334391 2.113280 0.000000 4 H 2.133492 3.098204 1.080643 0.000000 5 H 2.126987 2.482087 1.080636 1.803338 0.000000 6 C 1.457004 2.151247 2.479393 2.791282 3.469509 7 H 2.157023 2.451464 3.319681 3.719097 4.221864 8 C 2.478125 3.316115 3.098336 3.005078 4.150108 9 H 2.787130 3.712659 3.006552 2.702373 3.986141 10 H 3.466472 4.216608 4.147204 3.981539 5.210669 6 7 8 9 10 6 C 0.000000 7 H 1.093143 0.000000 8 C 1.337788 2.112077 0.000000 9 H 2.135753 3.096106 1.079537 0.000000 10 H 2.125980 2.474516 1.080074 1.805558 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.713655 0.537811 0.145603 2 1 0 -1.089321 1.480967 0.556418 3 6 0 -1.546570 -0.476183 -0.096606 4 1 0 -1.239157 -1.414370 -0.536030 5 1 0 -2.604043 -0.436854 0.122437 6 6 0 0.714094 0.540897 -0.144884 7 1 0 1.096378 1.479874 -0.553716 8 6 0 1.545768 -0.478877 0.096060 9 1 0 1.238015 -1.411642 0.543984 10 1 0 2.600305 -0.439861 -0.134136 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7445124 5.5704230 4.5930350 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6045476961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000484 -0.000897 0.000771 Ang= 0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000871 0.001629 -0.001012 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.467412061009E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-08 -V/T= 1.0036 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 -0.005981590 0.007502838 0.000477156 2 1 -0.000103095 0.000048261 -0.001459184 3 6 0.000728068 -0.000198026 -0.000235512 4 1 0.000385276 -0.000413286 -0.000447955 5 1 -0.000033280 -0.000194483 0.000209419 6 6 0.009714532 -0.008027357 -0.001626626 7 1 -0.000885611 -0.000032799 0.001848576 8 6 -0.004204336 0.000617650 0.001139436 9 1 0.000125306 0.000769844 0.000678032 10 1 0.000254731 -0.000072642 -0.000583341 ------------------------------------------------------------------- Cartesian Forces: Max 0.009714532 RMS 0.003066829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008483698 RMS 0.001839763 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.68992 0.00912 0.01692 0.02064 0.02321 Eigenvalues --- 0.02792 0.04276 0.05348 0.07661 0.08640 Eigenvalues --- 0.09610 0.09912 0.10404 0.11681 0.13745 Eigenvalues --- 0.22322 0.26152 0.27500 0.27747 0.28154 Eigenvalues --- 0.29361 0.31286 0.31735 0.71037 RFO step: Lambda=-6.89957476D-01 EMin=-6.89918413D-01 I= 1 Eig= -6.90D-01 Dot1= 3.11D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.11D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.05D-04. Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.15064432 RMS(Int)= 0.06126621 Iteration 2 RMS(Cart)= 0.04700454 RMS(Int)= 0.02623336 Iteration 3 RMS(Cart)= 0.03529984 RMS(Int)= 0.00020702 Iteration 4 RMS(Cart)= 0.00022537 RMS(Int)= 0.00003843 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06960 0.00062 0.00000 -0.01832 -0.01832 2.05128 R2 2.52163 -0.00048 0.00000 -0.01526 -0.01526 2.50637 R3 2.75334 0.00848 0.00000 0.04278 0.04278 2.79612 R4 2.04212 0.00009 0.00000 -0.00968 -0.00968 2.03244 R5 2.04211 -0.00018 0.00000 -0.00984 -0.00984 2.03227 R6 2.06574 0.00119 0.00000 -0.15270 -0.15270 1.91304 R7 2.52805 -0.00414 -0.00001 -0.53753 -0.53754 1.99051 R8 2.04003 0.00034 0.00000 -0.00810 -0.00810 2.03193 R9 2.04104 0.00008 0.00000 -0.00863 -0.00863 2.03241 A1 2.10411 0.00117 0.00000 0.03726 0.03721 2.14132 A2 1.99225 0.00128 0.00000 0.04970 0.04967 2.04192 A3 2.18594 -0.00241 0.00000 -0.08627 -0.08631 2.09963 A4 2.16032 -0.00060 0.00000 -0.03679 -0.03680 2.12352 A5 2.14881 0.00024 0.00000 -0.01241 -0.01242 2.13639 A6 1.97403 0.00036 0.00000 0.04925 0.04924 2.02327 A7 2.00322 0.00006 0.00000 0.03223 0.03220 2.03542 A8 2.17934 -0.00156 0.00000 -0.08712 -0.08715 2.09219 A9 2.09987 0.00153 0.00000 0.05548 0.05545 2.15531 A10 2.16054 -0.00077 0.00000 -0.02846 -0.02847 2.13207 A11 2.14249 0.00079 0.00000 -0.00551 -0.00552 2.13697 A12 1.98011 -0.00002 0.00000 0.03404 0.03403 2.01415 D1 3.09879 0.00093 0.00000 0.02268 0.02268 3.12147 D2 -0.03472 0.00066 0.00000 0.01432 0.01432 -0.02040 D3 0.00503 -0.00001 0.00000 0.00246 0.00246 0.00749 D4 -3.12849 -0.00028 0.00000 -0.00589 -0.00589 -3.13438 D5 -0.66703 -0.00080 -0.00004 0.03951 0.03954 -0.62749 D6 2.43264 0.00002 -0.00004 0.05759 0.05748 2.49012 D7 2.42943 0.00010 -0.00004 0.05857 0.05860 2.48803 D8 -0.75409 0.00091 -0.00005 0.07666 0.07654 -0.67755 D9 -0.01126 0.00036 0.00000 0.00876 0.00869 -0.00257 D10 3.14070 0.00002 0.00000 -0.00032 -0.00039 3.14031 D11 3.08624 0.00118 -0.00001 0.02701 0.02708 3.11332 D12 -0.04499 0.00084 -0.00001 0.01793 0.01800 -0.02699 Item Value Threshold Converged? Maximum Force 0.008484 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.593880 0.001800 NO RMS Displacement 0.204580 0.001200 NO Predicted change in Energy=-1.273000D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304800 1.837269 -0.724971 2 1 0 -2.314045 1.710333 -1.103922 3 6 0 -0.780830 3.028187 -0.467520 4 1 0 0.214903 3.134099 -0.075030 5 1 0 -1.319447 3.943554 -0.636472 6 6 0 -0.524878 0.606783 -0.466182 7 1 0 -1.038830 -0.189693 -0.110785 8 6 0 0.507666 0.586764 -0.673453 9 1 0 1.027460 1.438206 -1.074736 10 1 0 1.114073 -0.284426 -0.500218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085492 0.000000 3 C 1.326315 2.119551 0.000000 4 H 2.100878 3.079173 1.075523 0.000000 5 H 2.108194 2.488978 1.075430 1.823366 0.000000 6 C 1.479643 2.196736 2.434894 2.662255 3.434294 7 H 2.134605 2.494512 3.247856 3.552565 4.175981 8 C 2.202601 3.067534 2.768244 2.633010 3.822009 9 H 2.391867 3.352695 2.483277 2.129722 3.460754 10 H 3.225376 4.011922 3.816429 3.560282 4.880205 6 7 8 9 10 6 C 0.000000 7 H 1.012337 0.000000 8 C 1.053333 1.819651 0.000000 9 H 1.863158 2.801573 1.075252 0.000000 10 H 1.865898 2.189891 1.075505 1.817975 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.631425 0.590559 0.119194 2 1 0 -0.971892 1.563512 0.459397 3 6 0 -1.459199 -0.423329 -0.095124 4 1 0 -1.106080 -1.375320 -0.449763 5 1 0 -2.518683 -0.347858 0.073244 6 6 0 0.817894 0.437959 -0.136798 7 1 0 1.296663 1.240339 -0.526406 8 6 0 1.301364 -0.465670 0.106556 9 1 0 0.776256 -1.296121 0.543341 10 1 0 2.351935 -0.621671 -0.062782 --------------------------------------------------------------------- Rotational constants (GHZ): 24.0766845 6.5819472 5.3481722 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 73.4748025499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999187 0.022143 0.010909 0.031882 Ang= 4.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.239556659564 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0178 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 -0.032874749 0.012502033 0.001701967 2 1 -0.001674304 -0.001204004 -0.001678382 3 6 -0.004562420 0.010801398 -0.000035240 4 1 0.002845656 0.005908453 0.002145546 5 1 0.001135855 0.003826864 0.000441321 6 6 -0.786357135 0.039453441 0.145780050 7 1 -0.050953381 -0.044171925 0.025567456 8 6 0.809213134 -0.025164614 -0.160820911 9 1 0.033576037 0.011324674 -0.011220636 10 1 0.029651306 -0.013276321 -0.001881170 ------------------------------------------------------------------- Cartesian Forces: Max 0.809213134 RMS 0.210679718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.889961389 RMS 0.156166270 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 ITU= 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98553. Iteration 1 RMS(Cart)= 0.14069548 RMS(Int)= 0.05653454 Iteration 2 RMS(Cart)= 0.04883916 RMS(Int)= 0.02142093 Iteration 3 RMS(Cart)= 0.02933302 RMS(Int)= 0.00011990 Iteration 4 RMS(Cart)= 0.00016178 RMS(Int)= 0.00000055 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05128 0.00228 0.01806 0.00000 0.01806 2.06934 R2 2.50637 0.01871 0.01504 0.00000 0.01504 2.52141 R3 2.79612 0.04454 -0.04216 0.00000 -0.04216 2.75396 R4 2.03244 0.00400 0.00954 0.00000 0.00954 2.04198 R5 2.03227 0.00262 0.00970 0.00000 0.00970 2.04196 R6 1.91304 0.06960 0.15049 0.00000 0.15049 2.06353 R7 1.99051 0.88996 0.52976 0.00000 0.52976 2.52027 R8 2.03193 0.02939 0.00798 0.00000 0.00798 2.03991 R9 2.03241 0.02717 0.00851 0.00000 0.00851 2.04092 A1 2.14132 -0.00834 -0.03668 0.00000 -0.03668 2.10465 A2 2.04192 -0.01028 -0.04895 0.00000 -0.04895 1.99297 A3 2.09963 0.01861 0.08506 0.00000 0.08506 2.18470 A4 2.12352 0.00550 0.03626 0.00000 0.03626 2.15979 A5 2.13639 0.00034 0.01224 0.00000 0.01224 2.14863 A6 2.02327 -0.00584 -0.04853 0.00000 -0.04853 1.97474 A7 2.03542 -0.03396 -0.03173 0.00000 -0.03173 2.00369 A8 2.09219 0.03191 0.08589 0.00000 0.08589 2.17808 A9 2.15531 0.00205 -0.05464 0.00000 -0.05464 2.10067 A10 2.13207 0.01869 0.02806 0.00000 0.02806 2.16013 A11 2.13697 0.00885 0.00544 0.00000 0.00544 2.14241 A12 2.01415 -0.02755 -0.03354 0.00000 -0.03354 1.98061 D1 3.12147 -0.00080 -0.02235 0.00000 -0.02235 3.09912 D2 -0.02040 -0.00032 -0.01411 0.00000 -0.01411 -0.03451 D3 0.00749 -0.00044 -0.00242 0.00000 -0.00242 0.00507 D4 -3.13438 0.00004 0.00581 0.00000 0.00581 -3.12857 D5 -0.62749 -0.00152 -0.03897 0.00000 -0.03897 -0.66646 D6 2.49012 -0.00162 -0.05665 0.00000 -0.05665 2.43347 D7 2.48803 -0.00186 -0.05775 0.00000 -0.05775 2.43027 D8 -0.67755 -0.00196 -0.07543 0.00000 -0.07543 -0.75298 D9 -0.00257 0.00002 -0.00857 0.00000 -0.00857 -0.01113 D10 3.14031 0.00050 0.00038 0.00000 0.00038 3.14069 D11 3.11332 -0.00056 -0.02668 0.00000 -0.02669 3.08663 D12 -0.02699 -0.00007 -0.01774 0.00000 -0.01774 -0.04473 Item Value Threshold Converged? Maximum Force 0.889961 0.000450 NO RMS Force 0.156166 0.000300 NO Maximum Displacement 0.581356 0.001800 NO RMS Displacement 0.201556 0.001200 NO Predicted change in Energy=-5.393343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325191 1.889206 -0.702930 2 1 0 -2.336190 1.738759 -1.095835 3 6 0 -0.874721 3.117318 -0.440051 4 1 0 0.098109 3.322008 -0.016573 5 1 0 -1.454084 4.010566 -0.624598 6 6 0 -0.589886 0.655019 -0.458135 7 1 0 -1.190381 -0.164090 -0.057045 8 6 0 0.702851 0.472531 -0.730547 9 1 0 1.335101 1.227267 -1.173152 10 1 0 1.215665 -0.457508 -0.534423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095047 0.000000 3 C 1.334274 2.113379 0.000000 4 H 2.133023 3.097950 1.080569 0.000000 5 H 2.126715 2.482194 1.080561 1.803638 0.000000 6 C 1.457332 2.151913 2.478785 2.789470 3.469041 7 H 2.156703 2.452100 3.318730 3.716816 4.221304 8 C 2.474002 3.312482 3.093221 2.999165 4.145032 9 H 2.781443 3.707557 2.998840 2.693653 3.978344 10 H 3.462862 4.213603 4.142222 3.975153 5.205707 6 7 8 9 10 6 C 0.000000 7 H 1.091974 0.000000 8 C 1.333671 2.107894 0.000000 9 H 2.131734 3.091865 1.079475 0.000000 10 H 2.122158 2.470434 1.080008 1.805743 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.712487 0.538633 0.145302 2 1 0 -1.087798 1.482163 0.555206 3 6 0 -1.545178 -0.475458 -0.096631 4 1 0 -1.236936 -1.413793 -0.534975 5 1 0 -2.602707 -0.435755 0.121700 6 6 0 0.715671 0.539730 -0.144830 7 1 0 1.099386 1.476878 -0.553393 8 6 0 1.542021 -0.478947 0.096253 9 1 0 1.231141 -1.410652 0.544076 10 1 0 2.596752 -0.442590 -0.133176 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7673128 5.5847221 4.6034423 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6409074994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000261 0.000152 0.000436 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999208 -0.021881 -0.010757 -0.031452 Ang= -4.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.467208349513E-01 A.U. after 9 cycles NFock= 8 Conv=0.30D-08 -V/T= 1.0036 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 -0.006197181 0.007501802 0.000517069 2 1 -0.000123457 0.000028249 -0.001462123 3 6 0.000677234 -0.000091898 -0.000238463 4 1 0.000408088 -0.000335839 -0.000416832 5 1 -0.000019234 -0.000135508 0.000213264 6 6 0.004741304 -0.006871458 -0.000784104 7 1 -0.001471031 -0.000506720 0.002142589 8 6 0.000936917 -0.000179179 0.000079292 9 1 0.000477917 0.000814888 0.000558488 10 1 0.000569441 -0.000224338 -0.000609180 ------------------------------------------------------------------- Cartesian Forces: Max 0.007501802 RMS 0.002438127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008784266 RMS 0.001773146 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 8 ITU= 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.01661 0.01969 0.02315 0.02768 Eigenvalues --- 0.04272 0.05344 0.07717 0.08765 0.09460 Eigenvalues --- 0.09880 0.10506 0.11681 0.13765 0.18320 Eigenvalues --- 0.26140 0.27528 0.27650 0.28242 0.28873 Eigenvalues --- 0.31295 0.33834 0.71301 0.77660 RFO step: Lambda=-5.93971709D-04 EMin= 3.03512569D-03 Quartic linear search produced a step of -0.09072. Iteration 1 RMS(Cart)= 0.01884909 RMS(Int)= 0.00024441 Iteration 2 RMS(Cart)= 0.00026459 RMS(Int)= 0.00006677 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06934 0.00063 0.00002 -0.00296 -0.00293 2.06640 R2 2.52141 -0.00025 0.00002 -0.00103 -0.00101 2.52041 R3 2.75396 0.00878 -0.00006 0.03767 0.03761 2.79157 R4 2.04198 0.00014 0.00001 0.00100 0.00102 2.04300 R5 2.04196 -0.00014 0.00001 -0.00083 -0.00082 2.04114 R6 2.06353 0.00198 0.00020 -0.00171 -0.00151 2.06203 R7 2.52027 0.00186 0.00071 -0.00177 -0.00107 2.51920 R8 2.03991 0.00062 0.00001 0.00342 0.00343 2.04334 R9 2.04092 0.00035 0.00001 0.00053 0.00054 2.04146 A1 2.10465 0.00108 -0.00005 0.01129 0.01116 2.11581 A2 1.99297 0.00116 -0.00007 0.00367 0.00353 1.99650 A3 2.18470 -0.00221 0.00011 -0.01404 -0.01401 2.17069 A4 2.15979 -0.00053 0.00005 -0.00416 -0.00412 2.15567 A5 2.14863 0.00025 0.00002 0.00038 0.00039 2.14903 A6 1.97474 0.00028 -0.00006 0.00378 0.00371 1.97846 A7 2.00369 -0.00030 -0.00004 -0.01184 -0.01197 1.99171 A8 2.17808 -0.00125 0.00011 -0.00686 -0.00683 2.17125 A9 2.10067 0.00157 -0.00007 0.01960 0.01944 2.12011 A10 2.16013 -0.00059 0.00004 -0.00441 -0.00437 2.15575 A11 2.14241 0.00092 0.00001 0.00867 0.00867 2.15108 A12 1.98061 -0.00033 -0.00004 -0.00426 -0.00430 1.97630 D1 3.09912 0.00091 -0.00003 0.02445 0.02445 3.12358 D2 -0.03451 0.00065 -0.00002 0.02587 0.02588 -0.00863 D3 0.00507 -0.00002 0.00000 -0.00077 -0.00080 0.00427 D4 -3.12857 -0.00028 0.00001 0.00065 0.00063 -3.12794 D5 -0.66646 -0.00081 -0.00005 -0.05513 -0.05504 -0.72150 D6 2.43347 0.00000 -0.00008 -0.02939 -0.02954 2.40393 D7 2.43027 0.00008 -0.00008 -0.03111 -0.03110 2.39917 D8 -0.75298 0.00089 -0.00010 -0.00536 -0.00561 -0.75858 D9 -0.01113 0.00036 -0.00001 0.01433 0.01421 0.00308 D10 3.14069 0.00002 0.00000 0.01498 0.01488 -3.12762 D11 3.08663 0.00116 -0.00004 0.04067 0.04074 3.12737 D12 -0.04473 0.00083 -0.00002 0.04132 0.04140 -0.00333 Item Value Threshold Converged? Maximum Force 0.008784 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.061838 0.001800 NO RMS Displacement 0.018888 0.001200 NO Predicted change in Energy=-3.008715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.337728 1.892641 -0.706745 2 1 0 -2.337704 1.743243 -1.123229 3 6 0 -0.875581 3.114847 -0.439352 4 1 0 0.099619 3.304118 -0.012793 5 1 0 -1.445363 4.014277 -0.621148 6 6 0 -0.589383 0.644305 -0.454039 7 1 0 -1.191939 -0.157528 -0.024322 8 6 0 0.702950 0.471455 -0.731829 9 1 0 1.327365 1.238231 -1.169261 10 1 0 1.229036 -0.454513 -0.550572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093494 0.000000 3 C 1.333742 2.118204 0.000000 4 H 2.130681 3.099991 1.081107 0.000000 5 H 2.126088 2.491175 1.080127 1.805932 0.000000 6 C 1.477235 2.170738 2.487107 2.782809 3.480996 7 H 2.165675 2.476550 3.313725 3.694760 4.221893 8 C 2.486919 3.319068 3.092706 2.984125 4.144766 9 H 2.782965 3.699984 2.984531 2.666958 3.961676 10 H 3.481638 4.228440 4.145132 3.961325 5.208405 6 7 8 9 10 6 C 0.000000 7 H 1.091177 0.000000 8 C 1.333106 2.118205 0.000000 9 H 2.130308 3.099342 1.081289 0.000000 10 H 2.126822 2.495248 1.080295 1.804946 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.723496 0.543325 0.148707 2 1 0 -1.095784 1.475815 0.581831 3 6 0 -1.542870 -0.479371 -0.099456 4 1 0 -1.217803 -1.411021 -0.541217 5 1 0 -2.601213 -0.453310 0.114800 6 6 0 0.723596 0.543596 -0.148189 7 1 0 1.089117 1.474724 -0.584149 8 6 0 1.543450 -0.478080 0.099175 9 1 0 1.219451 -1.410005 0.541585 10 1 0 2.602152 -0.453022 -0.114274 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5483587 5.5641925 4.5880462 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5537588707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000046 0.000597 -0.000892 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464985301101E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0035 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 0.002365280 -0.002844474 0.001155746 2 1 0.000248228 -0.000471815 -0.000295716 3 6 0.000166783 -0.001103821 0.000027814 4 1 0.000010380 -0.000011339 -0.000184891 5 1 0.000090418 0.000092250 0.000057150 6 6 -0.002085344 0.004526344 -0.001213056 7 1 -0.000638581 -0.000792598 0.000613003 8 6 -0.000032053 0.000514143 -0.000379538 9 1 -0.000077395 0.000031698 0.000157057 10 1 -0.000047717 0.000059612 0.000062430 ------------------------------------------------------------------- Cartesian Forces: Max 0.004526344 RMS 0.001222905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005256380 RMS 0.001006757 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 8 9 DE= -2.22D-04 DEPred=-3.01D-04 R= 7.39D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.4000D+00 3.3478D-01 Trust test= 7.39D-01 RLast= 1.12D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.01613 0.01856 0.02304 0.02678 Eigenvalues --- 0.04227 0.05311 0.07717 0.08792 0.09538 Eigenvalues --- 0.10048 0.10512 0.11685 0.13807 0.18598 Eigenvalues --- 0.26146 0.27504 0.27694 0.28252 0.28896 Eigenvalues --- 0.31796 0.42925 0.72041 1.46214 RFO step: Lambda=-6.12721668D-05 EMin= 2.24698611D-03 Quartic linear search produced a step of -0.19665. Iteration 1 RMS(Cart)= 0.01310553 RMS(Int)= 0.00006053 Iteration 2 RMS(Cart)= 0.00006936 RMS(Int)= 0.00001368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06640 -0.00005 0.00058 0.00024 0.00082 2.06722 R2 2.52041 -0.00086 0.00020 -0.00024 -0.00004 2.52037 R3 2.79157 -0.00526 -0.00740 -0.00587 -0.01326 2.77831 R4 2.04300 -0.00007 -0.00020 0.00042 0.00022 2.04322 R5 2.04114 0.00002 0.00016 -0.00021 -0.00005 2.04109 R6 2.06203 0.00118 0.00030 0.00408 0.00437 2.06640 R7 2.51920 -0.00020 0.00021 0.00070 0.00091 2.52012 R8 2.04334 -0.00009 -0.00067 0.00068 0.00001 2.04335 R9 2.04146 -0.00006 -0.00011 -0.00031 -0.00042 2.04105 A1 2.11581 0.00095 -0.00220 0.00369 0.00150 2.11730 A2 1.99650 -0.00008 -0.00069 0.00031 -0.00038 1.99612 A3 2.17069 -0.00087 0.00275 -0.00374 -0.00099 2.16970 A4 2.15567 -0.00011 0.00081 -0.00126 -0.00045 2.15522 A5 2.14903 0.00020 -0.00008 0.00135 0.00127 2.15030 A6 1.97846 -0.00009 -0.00073 -0.00009 -0.00082 1.97764 A7 1.99171 0.00050 0.00235 0.00192 0.00428 1.99600 A8 2.17125 -0.00106 0.00134 -0.00386 -0.00251 2.16874 A9 2.12011 0.00057 -0.00382 0.00210 -0.00171 2.11840 A10 2.15575 -0.00008 0.00086 -0.00254 -0.00168 2.15407 A11 2.15108 0.00000 -0.00171 0.00182 0.00012 2.15120 A12 1.97630 0.00008 0.00085 0.00074 0.00159 1.97789 D1 3.12358 0.00026 -0.00481 0.01503 0.01022 3.13379 D2 -0.00863 0.00012 -0.00509 0.01424 0.00915 0.00052 D3 0.00427 0.00004 0.00016 0.00035 0.00051 0.00478 D4 -3.12794 -0.00010 -0.00012 -0.00044 -0.00056 -3.12850 D5 -0.72150 -0.00017 0.01082 -0.00356 0.00723 -0.71427 D6 2.40393 -0.00006 0.00581 0.00756 0.01339 2.41732 D7 2.39917 0.00005 0.00612 0.01026 0.01636 2.41553 D8 -0.75858 0.00016 0.00110 0.02139 0.02252 -0.73606 D9 0.00308 0.00006 -0.00279 0.00513 0.00236 0.00544 D10 -3.12762 -0.00011 -0.00293 0.00243 -0.00047 -3.12808 D11 3.12737 0.00017 -0.00801 0.01703 0.00899 3.13636 D12 -0.00333 0.00000 -0.00814 0.01433 0.00616 0.00284 Item Value Threshold Converged? Maximum Force 0.005256 0.000450 NO RMS Force 0.001007 0.000300 NO Maximum Displacement 0.031409 0.001800 NO RMS Displacement 0.013110 0.001200 NO Predicted change in Energy=-4.454721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339808 1.888310 -0.702605 2 1 0 -2.342032 1.740437 -1.115343 3 6 0 -0.870231 3.109384 -0.443211 4 1 0 0.111043 3.295626 -0.029130 5 1 0 -1.437759 4.011211 -0.619943 6 6 0 -0.595273 0.644556 -0.457076 7 1 0 -1.196009 -0.164407 -0.032317 8 6 0 0.699844 0.478830 -0.728482 9 1 0 1.323344 1.253771 -1.152639 10 1 0 1.228153 -0.446642 -0.552543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093926 0.000000 3 C 1.333720 2.119428 0.000000 4 H 2.130511 3.100976 1.081225 0.000000 5 H 2.126767 2.493902 1.080100 1.805522 0.000000 6 C 1.470217 2.164587 2.480155 2.776723 3.474287 7 H 2.164164 2.472801 3.315519 3.698678 4.223686 8 C 2.479411 3.315769 3.076740 2.961439 4.130235 9 H 2.774445 3.697731 2.959452 2.626998 3.938392 10 H 3.474038 4.224486 4.130434 3.940363 5.194621 6 7 8 9 10 6 C 0.000000 7 H 1.093492 0.000000 8 C 1.333587 2.119589 0.000000 9 H 2.129799 3.100562 1.081293 0.000000 10 H 2.127137 2.495366 1.080076 1.805708 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.720589 0.546790 0.143947 2 1 0 -1.095331 1.480525 0.573344 3 6 0 -1.535353 -0.481077 -0.097831 4 1 0 -1.204316 -1.416499 -0.527303 5 1 0 -2.594990 -0.457506 0.110088 6 6 0 0.721189 0.547060 -0.143826 7 1 0 1.095086 1.480184 -0.574181 8 6 0 1.535159 -0.481294 0.097828 9 1 0 1.202108 -1.416505 0.526375 10 1 0 2.595007 -0.459075 -0.109033 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4327058 5.6200892 4.6126795 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6197919577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000099 0.000414 0.000280 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464569092249E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0035 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 -0.000107136 0.000341372 -0.000247384 2 1 -0.000026503 -0.000065074 0.000049563 3 6 0.000069912 -0.000236647 0.000082618 4 1 -0.000095966 0.000003125 0.000017247 5 1 0.000053145 0.000046082 -0.000019725 6 6 0.000204405 0.000033495 0.000335069 7 1 -0.000153536 -0.000194925 -0.000058323 8 6 0.000006596 0.000180022 -0.000136485 9 1 0.000014610 -0.000140157 -0.000065712 10 1 0.000034472 0.000032706 0.000043132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341372 RMS 0.000138888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000220868 RMS 0.000093133 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 7 6 8 9 10 DE= -4.16D-05 DEPred=-4.45D-05 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 2.4000D+00 1.1830D-01 Trust test= 9.34D-01 RLast= 3.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.01682 0.02040 0.02335 0.02720 Eigenvalues --- 0.04288 0.05321 0.07739 0.08837 0.09566 Eigenvalues --- 0.10128 0.10457 0.11683 0.13816 0.18431 Eigenvalues --- 0.26149 0.27551 0.27676 0.28255 0.28790 Eigenvalues --- 0.30138 0.42569 0.71269 1.42423 RFO step: Lambda=-4.88443134D-06 EMin= 1.95044161D-03 Quartic linear search produced a step of -0.06830. Iteration 1 RMS(Cart)= 0.00934620 RMS(Int)= 0.00004003 Iteration 2 RMS(Cart)= 0.00005575 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06722 0.00001 -0.00006 -0.00018 -0.00023 2.06699 R2 2.52037 -0.00015 0.00000 -0.00035 -0.00034 2.52002 R3 2.77831 0.00015 0.00091 -0.00009 0.00081 2.77912 R4 2.04322 -0.00008 -0.00002 -0.00016 -0.00017 2.04305 R5 2.04109 0.00001 0.00000 0.00005 0.00005 2.04115 R6 2.06640 0.00021 -0.00030 0.00074 0.00044 2.06684 R7 2.52012 0.00008 -0.00006 -0.00010 -0.00016 2.51995 R8 2.04335 -0.00007 0.00000 -0.00012 -0.00012 2.04322 R9 2.04105 0.00000 0.00003 0.00017 0.00019 2.04124 A1 2.11730 0.00017 -0.00010 0.00176 0.00166 2.11896 A2 1.99612 0.00005 0.00003 -0.00022 -0.00019 1.99593 A3 2.16970 -0.00022 0.00007 -0.00155 -0.00148 2.16822 A4 2.15522 -0.00001 0.00003 -0.00013 -0.00010 2.15512 A5 2.15030 0.00007 -0.00009 0.00058 0.00049 2.15079 A6 1.97764 -0.00005 0.00006 -0.00045 -0.00039 1.97724 A7 1.99600 0.00005 -0.00029 -0.00003 -0.00033 1.99567 A8 2.16874 -0.00011 0.00017 -0.00093 -0.00076 2.16798 A9 2.11840 0.00006 0.00012 0.00093 0.00104 2.11945 A10 2.15407 0.00011 0.00011 0.00093 0.00105 2.15512 A11 2.15120 -0.00003 -0.00001 0.00008 0.00008 2.15128 A12 1.97789 -0.00009 -0.00011 -0.00102 -0.00112 1.97676 D1 3.13379 -0.00007 -0.00070 -0.00131 -0.00201 3.13179 D2 0.00052 -0.00006 -0.00062 -0.00154 -0.00217 -0.00165 D3 0.00478 -0.00002 -0.00003 -0.00050 -0.00053 0.00425 D4 -3.12850 -0.00001 0.00004 -0.00073 -0.00069 -3.12919 D5 -0.71427 0.00004 -0.00049 -0.01281 -0.01331 -0.72757 D6 2.41732 -0.00006 -0.00091 -0.01592 -0.01684 2.40049 D7 2.41553 -0.00001 -0.00112 -0.01356 -0.01467 2.40086 D8 -0.73606 -0.00011 -0.00154 -0.01667 -0.01820 -0.75427 D9 0.00544 -0.00003 -0.00016 -0.00100 -0.00116 0.00428 D10 -3.12808 0.00000 0.00003 -0.00136 -0.00133 -3.12942 D11 3.13636 -0.00014 -0.00061 -0.00433 -0.00494 3.13142 D12 0.00284 -0.00010 -0.00042 -0.00469 -0.00511 -0.00227 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.027195 0.001800 NO RMS Displacement 0.009349 0.001200 NO Predicted change in Energy=-2.743109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338501 1.889096 -0.705327 2 1 0 -2.336878 1.739536 -1.126373 3 6 0 -0.872032 3.109825 -0.439714 4 1 0 0.104967 3.295747 -0.015736 5 1 0 -1.437675 4.012007 -0.620803 6 6 0 -0.593824 0.646109 -0.453846 7 1 0 -1.194239 -0.159648 -0.022000 8 6 0 0.699424 0.477456 -0.731860 9 1 0 1.321303 1.247487 -1.167030 10 1 0 1.228727 -0.446539 -0.550600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093803 0.000000 3 C 1.333538 2.120134 0.000000 4 H 2.130212 3.101277 1.081134 0.000000 5 H 2.126906 2.495655 1.080128 1.805236 0.000000 6 C 1.470647 2.164743 2.479414 2.775037 3.474079 7 H 2.164509 2.476320 3.311760 3.691575 4.221437 8 C 2.479228 3.311740 3.079641 2.967992 4.131897 9 H 2.774778 3.691349 2.967830 2.645812 3.943716 10 H 3.474161 4.221846 4.131974 3.943808 5.195504 6 7 8 9 10 6 C 0.000000 7 H 1.093725 0.000000 8 C 1.333501 2.120321 0.000000 9 H 2.130258 3.101463 1.081228 0.000000 10 H 2.127189 2.496496 1.080178 1.805071 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.720316 0.545293 0.147521 2 1 0 -1.091144 1.476426 0.585566 3 6 0 -1.536606 -0.479822 -0.099727 4 1 0 -1.208026 -1.411244 -0.539432 5 1 0 -2.595249 -0.458300 0.113554 6 6 0 0.720416 0.545387 -0.147596 7 1 0 1.090914 1.476749 -0.585238 8 6 0 1.536569 -0.479771 0.099732 9 1 0 1.207831 -1.411245 0.539438 10 1 0 2.595293 -0.458908 -0.113466 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4642919 5.6089764 4.6142738 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6143552676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000224 -0.000072 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464534097471E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0035 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 0.000015909 0.000020532 -0.000075151 2 1 -0.000016326 -0.000006778 -0.000013367 3 6 0.000017882 -0.000062696 0.000040081 4 1 -0.000015847 -0.000000699 -0.000002846 5 1 0.000019437 0.000016492 0.000002215 6 6 -0.000008737 0.000053598 0.000031786 7 1 0.000004993 -0.000052532 0.000042355 8 6 0.000055437 0.000044141 -0.000041662 9 1 -0.000042477 -0.000028517 0.000019964 10 1 -0.000030272 0.000016457 -0.000003376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075151 RMS 0.000033214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112401 RMS 0.000037277 Search for a local minimum. Step number 11 out of a maximum of 43 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 5 4 7 6 8 9 10 11 DE= -3.50D-06 DEPred=-2.74D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-02 DXNew= 2.4000D+00 9.8639D-02 Trust test= 1.28D+00 RLast= 3.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00119 0.01728 0.02102 0.02443 0.02706 Eigenvalues --- 0.04301 0.05319 0.07909 0.08775 0.09540 Eigenvalues --- 0.10331 0.10544 0.11684 0.13831 0.17347 Eigenvalues --- 0.26133 0.27439 0.27735 0.28228 0.28467 Eigenvalues --- 0.29978 0.42690 0.71245 1.41758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.59417066D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41800 -0.41800 Iteration 1 RMS(Cart)= 0.00995466 RMS(Int)= 0.00004246 Iteration 2 RMS(Cart)= 0.00006353 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06699 0.00002 -0.00010 -0.00003 -0.00013 2.06686 R2 2.52002 -0.00003 -0.00014 0.00002 -0.00013 2.51989 R3 2.77912 -0.00003 0.00034 -0.00011 0.00023 2.77935 R4 2.04305 -0.00002 -0.00007 0.00003 -0.00004 2.04301 R5 2.04115 0.00000 0.00002 -0.00004 -0.00001 2.04113 R6 2.06684 0.00005 0.00018 -0.00004 0.00014 2.06698 R7 2.51995 -0.00002 -0.00007 -0.00003 -0.00010 2.51986 R8 2.04322 -0.00005 -0.00005 -0.00011 -0.00016 2.04306 R9 2.04124 -0.00003 0.00008 -0.00011 -0.00003 2.04121 A1 2.11896 0.00006 0.00069 0.00036 0.00106 2.12001 A2 1.99593 0.00005 -0.00008 0.00042 0.00034 1.99627 A3 2.16822 -0.00011 -0.00062 -0.00078 -0.00140 2.16682 A4 2.15512 -0.00001 -0.00004 -0.00026 -0.00031 2.15482 A5 2.15079 0.00003 0.00021 0.00019 0.00039 2.15119 A6 1.97724 -0.00002 -0.00016 0.00008 -0.00009 1.97716 A7 1.99567 0.00008 -0.00014 0.00060 0.00046 1.99613 A8 2.16798 -0.00009 -0.00032 -0.00070 -0.00102 2.16696 A9 2.11945 0.00001 0.00044 0.00012 0.00056 2.12000 A10 2.15512 -0.00001 0.00044 -0.00045 -0.00001 2.15511 A11 2.15128 -0.00001 0.00003 -0.00008 -0.00005 2.15122 A12 1.97676 0.00002 -0.00047 0.00054 0.00007 1.97683 D1 3.13179 -0.00001 -0.00084 0.00049 -0.00035 3.13144 D2 -0.00165 -0.00001 -0.00091 0.00034 -0.00057 -0.00222 D3 0.00425 0.00000 -0.00022 0.00053 0.00031 0.00455 D4 -3.12919 0.00000 -0.00029 0.00038 0.00009 -3.12910 D5 -0.72757 -0.00002 -0.00556 -0.01253 -0.01809 -0.74566 D6 2.40049 -0.00002 -0.00704 -0.01142 -0.01846 2.38203 D7 2.40086 -0.00002 -0.00613 -0.01257 -0.01870 2.38215 D8 -0.75427 -0.00003 -0.00761 -0.01146 -0.01907 -0.77334 D9 0.00428 0.00000 -0.00049 0.00083 0.00034 0.00462 D10 -3.12942 0.00000 -0.00056 0.00098 0.00043 -3.12899 D11 3.13142 0.00000 -0.00207 0.00201 -0.00005 3.13136 D12 -0.00227 0.00000 -0.00214 0.00217 0.00003 -0.00224 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.025647 0.001800 NO RMS Displacement 0.009959 0.001200 NO Predicted change in Energy=-9.531471D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336930 1.889599 -0.708537 2 1 0 -2.330895 1.739060 -1.139384 3 6 0 -0.873883 3.110058 -0.436123 4 1 0 0.098800 3.295461 -0.002164 5 1 0 -1.437854 4.012469 -0.621195 6 6 0 -0.592532 0.647576 -0.450832 7 1 0 -1.191293 -0.154055 -0.008938 8 6 0 0.698829 0.475902 -0.735445 9 1 0 1.318411 1.242010 -1.180492 10 1 0 1.228619 -0.447003 -0.550179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093735 0.000000 3 C 1.333470 2.120635 0.000000 4 H 2.129960 3.101462 1.081113 0.000000 5 H 2.127062 2.496883 1.080121 1.805161 0.000000 6 C 1.470769 2.165028 2.478547 2.773182 3.473629 7 H 2.164988 2.482033 3.307215 3.682872 4.218480 8 C 2.478625 3.307259 3.082498 2.974500 4.133495 9 H 2.773616 3.683229 2.974867 2.663188 3.947816 10 H 3.473734 4.218551 4.133546 3.947512 5.196346 6 7 8 9 10 6 C 0.000000 7 H 1.093800 0.000000 8 C 1.333451 2.120666 0.000000 9 H 2.130131 3.101637 1.081142 0.000000 10 H 2.127102 2.496946 1.080164 1.805027 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.719680 0.543734 0.151373 2 1 0 -1.086733 1.471511 0.599432 3 6 0 -1.537873 -0.478338 -0.101750 4 1 0 -1.211741 -1.405721 -0.551644 5 1 0 -2.595520 -0.458464 0.116539 6 6 0 0.719593 0.543708 -0.151376 7 1 0 1.086577 1.471604 -0.599403 8 6 0 1.537901 -0.478248 0.101742 9 1 0 1.212168 -1.405804 0.551638 10 1 0 2.595598 -0.458266 -0.116504 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5004264 5.5982304 4.6169763 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6116784489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000225 -0.000023 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464523126895E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 1.0035 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 0.000030780 0.000015557 0.000036866 2 1 -0.000004525 -0.000002330 -0.000023121 3 6 -0.000025027 -0.000022612 -0.000005192 4 1 0.000011334 0.000008069 -0.000005272 5 1 0.000003245 0.000001533 0.000004744 6 6 -0.000013499 -0.000008707 -0.000034446 7 1 0.000018319 0.000013335 0.000015891 8 6 0.000015366 -0.000026277 -0.000003253 9 1 -0.000019851 0.000010069 0.000013624 10 1 -0.000016142 0.000011363 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036866 RMS 0.000017077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023283 RMS 0.000010941 Search for a local minimum. Step number 12 out of a maximum of 43 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 5 4 6 8 9 10 11 12 DE= -1.10D-06 DEPred=-9.53D-07 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 2.4000D+00 1.1175D-01 Trust test= 1.15D+00 RLast= 3.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00096 0.01723 0.02105 0.02439 0.02728 Eigenvalues --- 0.04316 0.05322 0.07904 0.08802 0.09609 Eigenvalues --- 0.10249 0.10733 0.11690 0.13930 0.17994 Eigenvalues --- 0.26139 0.27370 0.27703 0.28249 0.28575 Eigenvalues --- 0.30888 0.42709 0.71363 0.84600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.18038973D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28999 -0.40434 0.11435 Iteration 1 RMS(Cart)= 0.00236244 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06686 0.00001 -0.00001 0.00005 0.00004 2.06690 R2 2.51989 -0.00002 0.00000 -0.00007 -0.00007 2.51982 R3 2.77935 -0.00001 -0.00003 0.00006 0.00004 2.77939 R4 2.04301 0.00001 0.00001 0.00003 0.00004 2.04305 R5 2.04113 0.00000 -0.00001 0.00000 -0.00001 2.04112 R6 2.06698 -0.00001 -0.00001 -0.00006 -0.00007 2.06691 R7 2.51986 -0.00002 -0.00001 -0.00003 -0.00004 2.51982 R8 2.04306 -0.00001 -0.00003 0.00002 -0.00001 2.04305 R9 2.04121 -0.00002 -0.00003 -0.00005 -0.00008 2.04114 A1 2.12001 0.00000 0.00012 0.00003 0.00014 2.12016 A2 1.99627 -0.00001 0.00012 -0.00018 -0.00006 1.99621 A3 2.16682 0.00001 -0.00024 0.00016 -0.00008 2.16674 A4 2.15482 0.00000 -0.00008 0.00005 -0.00002 2.15479 A5 2.15119 0.00000 0.00006 0.00001 0.00007 2.15126 A6 1.97716 -0.00001 0.00002 -0.00007 -0.00005 1.97711 A7 1.99613 0.00001 0.00017 -0.00011 0.00006 1.99619 A8 2.16696 -0.00001 -0.00021 0.00000 -0.00021 2.16675 A9 2.12000 0.00000 0.00004 0.00012 0.00016 2.12016 A10 2.15511 -0.00002 -0.00012 -0.00015 -0.00028 2.15483 A11 2.15122 0.00000 -0.00002 0.00006 0.00003 2.15126 A12 1.97683 0.00002 0.00015 0.00010 0.00024 1.97707 D1 3.13144 0.00001 0.00013 0.00040 0.00053 3.13197 D2 -0.00222 0.00001 0.00008 0.00035 0.00043 -0.00179 D3 0.00455 0.00000 0.00015 0.00013 0.00028 0.00483 D4 -3.12910 0.00000 0.00011 0.00008 0.00018 -3.12892 D5 -0.74566 -0.00001 -0.00372 -0.00121 -0.00494 -0.75060 D6 2.38203 0.00000 -0.00343 -0.00112 -0.00455 2.37748 D7 2.38215 -0.00001 -0.00375 -0.00096 -0.00470 2.37745 D8 -0.77334 0.00001 -0.00345 -0.00086 -0.00431 -0.77765 D9 0.00462 0.00000 0.00023 -0.00011 0.00013 0.00475 D10 -3.12899 -0.00001 0.00028 -0.00032 -0.00004 -3.12903 D11 3.13136 0.00002 0.00055 0.00000 0.00055 3.13191 D12 -0.00224 0.00001 0.00059 -0.00022 0.00038 -0.00187 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.006138 0.001800 NO RMS Displacement 0.002363 0.001200 NO Predicted change in Energy=-5.879523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336439 1.889724 -0.709206 2 1 0 -2.329269 1.738959 -1.142632 3 6 0 -0.874348 3.110160 -0.435245 4 1 0 0.097404 3.295631 0.000816 5 1 0 -1.438127 4.012528 -0.621085 6 6 0 -0.592217 0.647837 -0.450224 7 1 0 -1.190570 -0.152613 -0.005739 8 6 0 0.698686 0.475363 -0.736329 9 1 0 1.317612 1.240760 -1.183488 10 1 0 1.228541 -0.447274 -0.550159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093755 0.000000 3 C 1.333434 2.120703 0.000000 4 H 2.129932 3.101522 1.081134 0.000000 5 H 2.127064 2.497050 1.080116 1.805147 0.000000 6 C 1.470789 2.165023 2.478478 2.773054 3.473601 7 H 2.165014 2.483386 3.306079 3.680939 4.217622 8 C 2.478484 3.306095 3.083381 2.976380 4.134100 9 H 2.773100 3.680980 2.976444 2.667205 3.948810 10 H 3.473611 4.217659 4.134088 3.948719 5.196728 6 7 8 9 10 6 C 0.000000 7 H 1.093761 0.000000 8 C 1.333430 2.120708 0.000000 9 H 2.129949 3.101542 1.081135 0.000000 10 H 2.127067 2.497061 1.080123 1.805131 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.719477 0.543298 0.152207 2 1 0 -1.085518 1.470225 0.602897 3 6 0 -1.538297 -0.477904 -0.102205 4 1 0 -1.212923 -1.404531 -0.554249 5 1 0 -2.595724 -0.458134 0.117129 6 6 0 0.719467 0.543301 -0.152196 7 1 0 1.085482 1.470235 -0.602908 8 6 0 1.538302 -0.477887 0.102202 9 1 0 1.212995 -1.404508 0.554311 10 1 0 2.595716 -0.458138 -0.117226 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5119300 5.5951813 4.6173615 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6109486388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000059 0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464522459997E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0035 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 0.000004828 -0.000001087 0.000008034 2 1 -0.000002874 -0.000000338 -0.000003868 3 6 -0.000005212 -0.000002093 -0.000001627 4 1 0.000001560 0.000003918 -0.000000116 5 1 0.000000992 0.000001064 0.000000340 6 6 -0.000003456 0.000004618 -0.000007636 7 1 0.000001010 -0.000000777 0.000003661 8 6 0.000003415 -0.000007279 0.000002065 9 1 0.000001282 0.000001080 0.000001590 10 1 -0.000001544 0.000000894 -0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008034 RMS 0.000003448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009361 RMS 0.000003177 Search for a local minimum. Step number 13 out of a maximum of 43 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 5 4 6 8 9 10 11 12 13 DE= -6.67D-08 DEPred=-5.88D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.33D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 0 0 0 1 1 1 0 Eigenvalues --- 0.00092 0.01735 0.02051 0.02403 0.02716 Eigenvalues --- 0.04296 0.05307 0.07823 0.08816 0.09617 Eigenvalues --- 0.10249 0.10660 0.11687 0.13852 0.18194 Eigenvalues --- 0.26142 0.27379 0.27598 0.28245 0.28571 Eigenvalues --- 0.30862 0.42785 0.71463 0.80827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-7.95057262D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.07990 -0.08090 -0.00697 0.00796 Iteration 1 RMS(Cart)= 0.00020844 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06690 0.00000 0.00001 0.00002 0.00002 2.06692 R2 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R3 2.77939 0.00000 0.00000 0.00000 -0.00001 2.77938 R4 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R5 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.06691 0.00000 -0.00001 0.00001 0.00000 2.06691 R7 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04114 0.00000 -0.00001 0.00000 -0.00001 2.04113 A1 2.12016 0.00000 0.00000 -0.00002 -0.00002 2.12014 A2 1.99621 0.00000 0.00000 -0.00002 -0.00002 1.99619 A3 2.16674 0.00001 0.00001 0.00003 0.00004 2.16678 A4 2.15479 0.00000 0.00000 0.00003 0.00003 2.15482 A5 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A6 1.97711 0.00000 0.00000 -0.00003 -0.00003 1.97708 A7 1.99619 0.00000 0.00001 -0.00002 -0.00001 1.99618 A8 2.16675 0.00001 -0.00001 0.00004 0.00003 2.16678 A9 2.12016 -0.00001 0.00000 -0.00003 -0.00002 2.12014 A10 2.15483 0.00000 -0.00003 0.00003 0.00000 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97707 0.00000 0.00003 -0.00003 0.00000 1.97708 D1 3.13197 0.00000 0.00006 0.00000 0.00005 3.13202 D2 -0.00179 0.00000 0.00005 -0.00001 0.00004 -0.00175 D3 0.00483 0.00000 0.00003 -0.00002 0.00000 0.00484 D4 -3.12892 0.00000 0.00002 -0.00003 -0.00001 -3.12893 D5 -0.75060 0.00000 -0.00027 -0.00015 -0.00042 -0.75102 D6 2.37748 0.00000 -0.00021 -0.00018 -0.00039 2.37708 D7 2.37745 0.00000 -0.00024 -0.00013 -0.00037 2.37708 D8 -0.77765 0.00000 -0.00018 -0.00017 -0.00035 -0.77800 D9 0.00475 0.00000 0.00002 0.00008 0.00010 0.00485 D10 -3.12903 0.00000 0.00001 0.00010 0.00011 -3.12892 D11 3.13191 0.00000 0.00008 0.00004 0.00013 3.13203 D12 -0.00187 0.00000 0.00007 0.00006 0.00013 -0.00173 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.563098D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0801 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4761 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3745 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1448 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.4606 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.2579 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2802 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3734 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1456 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4764 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4626 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.258 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.278 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.4485 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.1025 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.277 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.274 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -43.0064 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 136.2195 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 136.2179 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -44.5562 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.272 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) -179.2802 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4452 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336439 1.889724 -0.709206 2 1 0 -2.329269 1.738959 -1.142632 3 6 0 -0.874348 3.110160 -0.435245 4 1 0 0.097404 3.295631 0.000816 5 1 0 -1.438127 4.012528 -0.621085 6 6 0 -0.592217 0.647837 -0.450224 7 1 0 -1.190570 -0.152613 -0.005739 8 6 0 0.698686 0.475363 -0.736329 9 1 0 1.317612 1.240760 -1.183488 10 1 0 1.228541 -0.447274 -0.550159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093755 0.000000 3 C 1.333434 2.120703 0.000000 4 H 2.129932 3.101522 1.081134 0.000000 5 H 2.127064 2.497050 1.080116 1.805147 0.000000 6 C 1.470789 2.165023 2.478478 2.773054 3.473601 7 H 2.165014 2.483386 3.306079 3.680939 4.217622 8 C 2.478484 3.306095 3.083381 2.976380 4.134100 9 H 2.773100 3.680980 2.976444 2.667205 3.948810 10 H 3.473611 4.217659 4.134088 3.948719 5.196728 6 7 8 9 10 6 C 0.000000 7 H 1.093761 0.000000 8 C 1.333430 2.120708 0.000000 9 H 2.129949 3.101542 1.081135 0.000000 10 H 2.127067 2.497061 1.080123 1.805131 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.719477 0.543298 0.152207 2 1 0 -1.085518 1.470225 0.602897 3 6 0 -1.538297 -0.477904 -0.102205 4 1 0 -1.212923 -1.404531 -0.554249 5 1 0 -2.595724 -0.458134 0.117129 6 6 0 0.719467 0.543301 -0.152196 7 1 0 1.085482 1.470235 -0.602908 8 6 0 1.538302 -0.477887 0.102202 9 1 0 1.212995 -1.404508 0.554311 10 1 0 2.595716 -0.458138 -0.117226 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5119300 5.5951813 4.6173615 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858775 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331119 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846222 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851163 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858774 0.000000 0.000000 0.000000 8 C 0.000000 4.331123 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.112722 2 H 0.141225 3 C -0.331119 4 H 0.153778 5 H 0.148837 6 C -0.112718 7 H 0.141226 8 C -0.331123 9 H 0.153778 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028503 3 C -0.028503 6 C 0.028508 8 C -0.028507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061094863878D+01 E-N=-1.143423251604D+02 KE=-1.311231923974D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C4H6|JH6415|05-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine||Tit le Card Required||0,1|C,-1.336438596,1.8897242887,-0.7092055134|H,-2.3 292686202,1.7389589917,-1.1426320224|C,-0.8743482554,3.1101598467,-0.4 352447805|H,0.0974036043,3.2956313998,0.0008162288|H,-1.4381272091,4.0 125280401,-0.6210847415|C,-0.5922174839,0.6478372805,-0.4502235527|H,- 1.1905700438,-0.1526134955,-0.0057386212|C,0.6986855402,0.4753632127,- 0.73632923|H,1.3176123002,1.2407595909,-1.1834883285|H,1.2285405837,-0 .4472738156,-0.5501588386||Version=EM64W-G09RevD.01|State=1-A|HF=0.046 4522|RMSD=6.534e-009|RMSF=3.448e-006|Dipole=-0.048167,-0.028803,0.0003 488|PG=C01 [X(C4H6)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS Job cpu time: 0 days 0 hours 4 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:58:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.336438596,1.8897242887,-0.7092055134 H,0,-2.3292686202,1.7389589917,-1.1426320224 C,0,-0.8743482554,3.1101598467,-0.4352447805 H,0,0.0974036043,3.2956313998,0.0008162288 H,0,-1.4381272091,4.0125280401,-0.6210847415 C,0,-0.5922174839,0.6478372805,-0.4502235527 H,0,-1.1905700438,-0.1526134955,-0.0057386212 C,0,0.6986855402,0.4753632127,-0.73632923 H,0,1.3176123002,1.2407595909,-1.1834883285 H,0,1.2285405837,-0.4472738156,-0.5501588386 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4708 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0811 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0801 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4761 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 114.3745 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1448 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.4606 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.2579 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.2802 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 114.3734 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 124.1456 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4764 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4626 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.258 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.278 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.4485 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -0.1025 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 0.277 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -179.274 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -43.0064 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 136.2195 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 136.2179 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -44.5562 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) 0.272 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) -179.2802 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.4452 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.107 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.336439 1.889724 -0.709206 2 1 0 -2.329269 1.738959 -1.142632 3 6 0 -0.874348 3.110160 -0.435245 4 1 0 0.097404 3.295631 0.000816 5 1 0 -1.438127 4.012528 -0.621085 6 6 0 -0.592217 0.647837 -0.450224 7 1 0 -1.190570 -0.152613 -0.005739 8 6 0 0.698686 0.475363 -0.736329 9 1 0 1.317612 1.240760 -1.183488 10 1 0 1.228541 -0.447274 -0.550159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093755 0.000000 3 C 1.333434 2.120703 0.000000 4 H 2.129932 3.101522 1.081134 0.000000 5 H 2.127064 2.497050 1.080116 1.805147 0.000000 6 C 1.470789 2.165023 2.478478 2.773054 3.473601 7 H 2.165014 2.483386 3.306079 3.680939 4.217622 8 C 2.478484 3.306095 3.083381 2.976380 4.134100 9 H 2.773100 3.680980 2.976444 2.667205 3.948810 10 H 3.473611 4.217659 4.134088 3.948719 5.196728 6 7 8 9 10 6 C 0.000000 7 H 1.093761 0.000000 8 C 1.333430 2.120708 0.000000 9 H 2.129949 3.101542 1.081135 0.000000 10 H 2.127067 2.497061 1.080123 1.805131 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 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 -0.719477 0.543298 0.152207 2 1 0 -1.085518 1.470225 0.602897 3 6 0 -1.538297 -0.477904 -0.102205 4 1 0 -1.212923 -1.404531 -0.554249 5 1 0 -2.595724 -0.458134 0.117129 6 6 0 0.719467 0.543301 -0.152196 7 1 0 1.085482 1.470235 -0.602908 8 6 0 1.538302 -0.477887 0.102202 9 1 0 1.212995 -1.404508 0.554311 10 1 0 2.595716 -0.458138 -0.117226 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5119300 5.5951813 4.6173615 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6109486388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Butadiene Optimisation PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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(RPM6) = 0.464522459996E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03431 -0.94200 -0.80282 -0.68312 -0.61423 Alpha occ. eigenvalues -- -0.54482 -0.53670 -0.47184 -0.43499 -0.41335 Alpha occ. eigenvalues -- -0.35899 Alpha virt. eigenvalues -- 0.01943 0.06360 0.15998 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112722 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858775 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331119 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.846222 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851163 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112718 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858774 0.000000 0.000000 0.000000 8 C 0.000000 4.331123 0.000000 0.000000 9 H 0.000000 0.000000 0.846222 0.000000 10 H 0.000000 0.000000 0.000000 0.851163 Mulliken charges: 1 1 C -0.112722 2 H 0.141225 3 C -0.331119 4 H 0.153778 5 H 0.148837 6 C -0.112718 7 H 0.141226 8 C -0.331123 9 H 0.153778 10 H 0.148837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028503 3 C -0.028503 6 C 0.028508 8 C -0.028507 APT charges: 1 1 C -0.085390 2 H 0.149133 3 C -0.427426 4 H 0.168138 5 H 0.195535 6 C -0.085382 7 H 0.149132 8 C -0.427432 9 H 0.168142 10 H 0.195533 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063743 3 C -0.063754 6 C 0.063750 8 C -0.063757 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1427 Z= 0.0000 Tot= 0.1427 N-N= 7.061094863878D+01 E-N=-1.143423251631D+02 KE=-1.311231923926D+01 Exact polarizability: 50.203 0.000 36.608 3.203 0.000 11.223 Approx polarizability: 30.368 0.000 29.173 1.594 0.000 7.185 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4685 -0.8985 -0.1999 0.3943 0.6693 2.3512 Low frequencies --- 77.9844 281.9694 431.3940 Diagonal vibrational polarizability: 1.8276829 2.9941827 5.6203346 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 77.9844 281.9694 431.3940 Red. masses -- 1.6800 2.2356 1.3831 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.1995 0.7309 7.4262 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 2 1 0.15 -0.17 0.44 -0.03 -0.04 0.24 0.12 -0.16 0.20 3 6 -0.07 0.06 -0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 4 1 -0.17 0.18 -0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 5 1 -0.04 0.05 0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 6 6 -0.02 -0.06 -0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 7 1 -0.15 -0.17 -0.44 0.03 -0.04 -0.24 0.12 0.16 0.20 8 6 0.07 0.06 0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 9 1 0.17 0.18 0.39 -0.38 0.11 0.22 -0.27 -0.07 -0.29 10 1 0.04 0.05 -0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.6735 675.2250 915.4031 Red. masses -- 1.7111 1.3261 1.5077 Frc consts -- 0.3650 0.3562 0.7444 IR Inten -- 1.8398 0.5694 5.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 2 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 3 6 0.05 0.03 0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 4 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 5 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 6 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 7 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 8 6 0.05 -0.03 0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 9 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 10 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.3317 972.9731 1038.6931 Red. masses -- 1.1660 1.3855 1.5462 Frc consts -- 0.6010 0.7728 0.9829 IR Inten -- 29.0018 4.7831 38.7379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.07 -0.05 0.05 -0.11 0.07 -0.08 0.00 2 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 0.19 0.08 -0.20 3 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.10 0.03 0.04 4 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 0.20 -0.09 5 1 0.06 0.03 0.23 -0.03 0.02 -0.08 -0.12 -0.42 -0.20 6 6 0.01 0.02 0.07 0.05 0.05 0.11 0.07 0.08 0.00 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 0.19 -0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.10 -0.03 0.04 9 1 -0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 -0.20 -0.09 10 1 0.06 -0.03 0.23 0.03 0.02 0.08 -0.12 0.42 -0.20 10 11 12 A A A Frequencies -- 1045.1638 1046.8625 1136.8680 Red. masses -- 1.3422 1.3380 1.6111 Frc consts -- 0.8638 0.8639 1.2269 IR Inten -- 18.0785 134.8293 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 2 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 3 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 4 1 -0.09 0.19 -0.46 0.13 -0.17 0.46 0.27 0.12 0.00 5 1 -0.09 0.18 -0.43 0.07 -0.21 0.42 0.04 -0.04 0.01 6 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 7 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 8 6 -0.02 -0.04 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.19 0.46 0.13 0.18 0.46 -0.27 0.12 0.00 10 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 13 14 15 A A A Frequencies -- 1259.3487 1285.9699 1328.6464 Red. masses -- 1.1426 1.3863 1.0874 Frc consts -- 1.0677 1.3507 1.1309 IR Inten -- 0.3140 0.2121 10.9172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 2 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 3 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 4 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 5 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 6 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 10 1 0.00 0.05 -0.02 0.01 -0.08 0.03 0.03 -0.46 0.18 16 17 18 A A A Frequencies -- 1350.5220 1778.4127 1789.4161 Red. masses -- 1.2725 8.4039 9.0931 Frc consts -- 1.3674 15.6602 17.1547 IR Inten -- 24.4886 2.3311 0.9380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.02 0.27 0.33 0.07 -0.37 -0.28 -0.05 2 1 0.09 0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 3 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 4 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 5 1 0.02 0.49 0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 6 6 0.08 0.00 -0.02 0.27 -0.33 0.07 0.38 -0.28 0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 8 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 -0.24 0.29 -0.07 9 1 -0.42 0.12 0.04 0.11 0.16 -0.10 0.11 0.18 -0.08 10 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 2721.5761 2723.6129 2746.5733 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7146 4.7346 4.8128 IR Inten -- 34.4050 0.0519 73.5993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.02 2 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 -0.19 0.50 0.24 3 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 0.03 -0.02 -0.01 4 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 -0.05 0.21 0.10 5 1 -0.38 -0.02 0.07 0.42 0.02 -0.08 -0.29 -0.01 0.05 6 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.02 0.04 -0.02 7 1 0.13 0.33 -0.16 0.12 0.29 -0.14 -0.19 -0.50 0.24 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 0.03 0.02 -0.01 9 1 -0.11 -0.38 0.18 -0.11 -0.39 0.18 -0.05 -0.21 0.10 10 1 -0.39 0.02 0.07 -0.42 0.02 0.08 -0.29 0.01 0.05 22 23 24 A A A Frequencies -- 2752.6455 2784.5593 2790.5961 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8453 4.8196 4.8380 IR Inten -- 128.3386 140.8878 74.7679 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.53 0.26 0.01 -0.04 -0.02 0.00 0.02 0.01 3 6 0.03 -0.02 -0.01 0.03 0.04 0.01 -0.03 -0.04 -0.01 4 1 -0.05 0.20 0.09 0.15 -0.42 -0.21 -0.15 0.43 0.21 5 1 -0.24 -0.01 0.05 -0.49 0.01 0.10 0.49 -0.01 -0.10 6 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.53 -0.25 0.01 0.04 -0.02 0.00 0.02 -0.01 8 6 -0.03 -0.02 0.01 0.03 -0.04 0.01 0.03 -0.04 0.01 9 1 0.05 0.20 -0.09 0.15 0.42 -0.21 0.15 0.43 -0.21 10 1 0.24 -0.01 -0.04 -0.49 -0.01 0.10 -0.49 -0.01 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89490 322.55277 390.85984 X 0.99998 0.00000 -0.00661 Y 0.00000 1.00000 0.00000 Z 0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03241 0.26853 0.22160 Rotational constants (GHZ): 21.51193 5.59518 4.61736 Zero-point vibrational energy 206184.9 (Joules/Mol) 49.27937 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.20 405.69 620.68 865.67 971.50 (Kelvin) 1317.06 1345.73 1399.89 1494.45 1503.76 1506.20 1635.70 1811.92 1850.22 1911.62 1943.10 2558.74 2574.57 3915.74 3918.67 3951.70 3960.44 4006.35 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.619 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.861 Vibration 1 0.599 1.964 3.941 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249494D-23 -23.602940 -54.347778 Total V=0 0.330404D+13 12.519045 28.826167 Vib (Bot) 0.433933D-35 -35.362577 -81.425343 Vib (Bot) 1 0.264164D+01 0.421874 0.971402 Vib (Bot) 2 0.681143D+00 -0.166762 -0.383983 Vib (Bot) 3 0.403457D+00 -0.394202 -0.907684 Vib (Bot) 4 0.247747D+00 -0.605992 -1.395348 Vib (V=0) 0.574656D+01 0.759408 1.748602 Vib (V=0) 1 0.318855D+01 0.503593 1.159565 Vib (V=0) 2 0.134496D+01 0.128709 0.296364 Vib (V=0) 3 0.114248D+01 0.057848 0.133200 Vib (V=0) 4 0.105801D+01 0.024491 0.056393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368150D+05 4.566025 10.513661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004828 -0.000001087 0.000008034 2 1 -0.000002874 -0.000000338 -0.000003867 3 6 -0.000005213 -0.000002093 -0.000001626 4 1 0.000001560 0.000003918 -0.000000117 5 1 0.000000992 0.000001064 0.000000341 6 6 -0.000003456 0.000004618 -0.000007636 7 1 0.000001010 -0.000000776 0.000003662 8 6 0.000003415 -0.000007280 0.000002064 9 1 0.000001281 0.000001080 0.000001589 10 1 -0.000001544 0.000000893 -0.000002444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008034 RMS 0.000003448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009361 RMS 0.000003177 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13357 0.14020 Eigenvalues --- 0.26893 0.26927 0.27511 0.27647 0.28096 Eigenvalues --- 0.28164 0.42687 0.77717 0.78881 Angle between quadratic step and forces= 75.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020815 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06690 0.00000 0.00000 0.00003 0.00003 2.06692 R2 2.51982 0.00000 0.00000 -0.00001 -0.00001 2.51982 R3 2.77939 0.00000 0.00000 -0.00001 -0.00001 2.77938 R4 2.04305 0.00000 0.00000 0.00001 0.00001 2.04305 R5 2.04112 0.00000 0.00000 0.00000 0.00000 2.04113 R6 2.06691 0.00000 0.00000 0.00001 0.00001 2.06692 R7 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 A1 2.12016 0.00000 0.00000 -0.00002 -0.00002 2.12013 A2 1.99621 0.00000 0.00000 -0.00004 -0.00004 1.99617 A3 2.16674 0.00001 0.00000 0.00006 0.00006 2.16680 A4 2.15479 0.00000 0.00000 0.00003 0.00003 2.15483 A5 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A6 1.97711 0.00000 0.00000 -0.00004 -0.00004 1.97708 A7 1.99619 0.00000 0.00000 -0.00002 -0.00002 1.99617 A8 2.16675 0.00001 0.00000 0.00005 0.00005 2.16680 A9 2.12016 -0.00001 0.00000 -0.00003 -0.00003 2.12013 A10 2.15483 0.00000 0.00000 0.00000 0.00000 2.15483 A11 2.15126 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97707 0.00000 0.00000 0.00000 0.00000 1.97708 D1 3.13197 0.00000 0.00000 0.00007 0.00007 3.13203 D2 -0.00179 0.00000 0.00000 0.00005 0.00005 -0.00174 D3 0.00483 0.00000 0.00000 0.00001 0.00001 0.00484 D4 -3.12892 0.00000 0.00000 -0.00001 -0.00001 -3.12893 D5 -0.75060 0.00000 0.00000 -0.00041 -0.00041 -0.75101 D6 2.37748 0.00000 0.00000 -0.00038 -0.00038 2.37710 D7 2.37745 0.00000 0.00000 -0.00035 -0.00035 2.37710 D8 -0.77765 0.00000 0.00000 -0.00032 -0.00032 -0.77798 D9 0.00475 0.00000 0.00000 0.00009 0.00009 0.00484 D10 -3.12903 0.00000 0.00000 0.00010 0.00010 -3.12893 D11 3.13191 0.00000 0.00000 0.00012 0.00012 3.13203 D12 -0.00187 0.00000 0.00000 0.00013 0.00013 -0.00174 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.832296D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3334 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4708 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0811 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0801 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.4761 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.3745 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1448 -DE/DX = 0.0 ! ! A4 A(1,3,4) 123.4606 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.2579 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.2802 -DE/DX = 0.0 ! ! A7 A(1,6,7) 114.3734 -DE/DX = 0.0 ! ! A8 A(1,6,8) 124.1456 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4764 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4626 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.258 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.278 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.4485 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -0.1025 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.277 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.274 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -43.0064 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 136.2195 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 136.2179 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -44.5562 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) 0.272 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) -179.2802 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4452 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C4H6|JH6415|05-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.336438596,1.8897242887,-0.7092055134|H,-2.329 2686202,1.7389589917,-1.1426320224|C,-0.8743482554,3.1101598467,-0.435 2447805|H,0.0974036043,3.2956313998,0.0008162288|H,-1.4381272091,4.012 5280401,-0.6210847415|C,-0.5922174839,0.6478372805,-0.4502235527|H,-1. 1905700438,-0.1526134955,-0.0057386212|C,0.6986855402,0.4753632127,-0. 73632923|H,1.3176123002,1.2407595909,-1.1834883285|H,1.2285405837,-0.4 472738156,-0.5501588386||Version=EM64W-G09RevD.01|State=1-A|HF=0.04645 22|RMSD=1.333e-009|RMSF=3.448e-006|ZeroPoint=0.0785317|Thermal=0.08344 83|Dipole=-0.0481669,-0.028803,0.0003488|DipoleDeriv=-0.1285257,-0.119 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COLLEGE.... BUT YOU CANNOT MAKE HIM THINK.... ELBERT HUBBARD Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 16:58:35 2018.