Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2156707159 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0098 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 1 0.008843517 -0.024578475 -0.000004952 2 1 0.008843262 0.012290600 0.021286574 3 1 0.008839306 0.012302194 -0.021285654 4 1 0.000934721 -0.020454201 0.000008434 5 1 0.000950094 0.010203658 -0.017686551 6 1 0.000951058 0.010213003 0.017684332 7 7 -0.054455130 -0.000019139 0.000001324 8 5 0.025093173 0.000042360 -0.000003506 ------------------------------------------------------------------- Cartesian Forces: Max 0.054455130 RMS 0.016952509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027929045 RMS 0.012297729 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05715 0.06207 0.06209 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28460 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34155 RFO step: Lambda=-1.86581264D-03 EMin= 8.94965560D-03 Quartic linear search produced a step of 0.70703. Iteration 1 RMS(Cart)= 0.04352227 RMS(Int)= 0.00174695 Iteration 2 RMS(Cart)= 0.00177184 RMS(Int)= 0.00085013 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00085012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99435 -0.02611 -0.08253 -0.00710 -0.08963 1.90472 R2 1.99437 -0.02610 -0.08253 -0.00709 -0.08963 1.90475 R3 1.99438 -0.02611 -0.08252 -0.00712 -0.08964 1.90474 R4 2.21439 0.01963 0.07317 -0.01248 0.06070 2.27509 R5 2.21453 0.01960 0.07309 -0.01243 0.06067 2.27520 R6 2.21452 0.01961 0.07308 -0.01240 0.06068 2.27520 R7 2.93290 0.02793 0.06917 0.03623 0.10540 3.03830 A1 1.86589 -0.00097 -0.01584 0.02010 0.00412 1.87001 A2 1.86592 -0.00097 -0.01583 0.02005 0.00408 1.87000 A3 1.95333 0.00089 0.01486 -0.01857 -0.00386 1.94947 A4 1.86592 -0.00097 -0.01584 0.02017 0.00419 1.87010 A5 1.95352 0.00089 0.01485 -0.01853 -0.00383 1.94969 A6 1.95358 0.00090 0.01485 -0.01844 -0.00375 1.94983 A7 1.91643 0.00643 0.01982 0.03071 0.04857 1.96500 A8 1.91643 0.00643 0.01984 0.03065 0.04852 1.96495 A9 1.90501 -0.00654 -0.01958 -0.03126 -0.05254 1.85248 A10 1.91642 0.00642 0.01980 0.03066 0.04851 1.96494 A11 1.90471 -0.00649 -0.01944 -0.03101 -0.05214 1.85257 A12 1.90469 -0.00649 -0.01947 -0.03091 -0.05207 1.85262 D1 3.14154 0.00000 0.00001 -0.00001 0.00000 3.14154 D2 -1.04717 0.00000 -0.00001 -0.00006 -0.00007 -1.04724 D3 1.04709 0.00000 0.00003 0.00005 0.00007 1.04717 D4 -1.04735 0.00000 0.00000 -0.00006 -0.00006 -1.04741 D5 1.04713 -0.00001 -0.00001 -0.00012 -0.00012 1.04700 D6 3.14139 0.00000 0.00002 0.00000 0.00001 3.14141 D7 1.04716 0.00000 0.00000 0.00005 0.00005 1.04721 D8 -3.14155 0.00000 -0.00002 0.00000 -0.00002 -3.14157 D9 -1.04729 0.00001 0.00001 0.00011 0.00012 -1.04716 Item Value Threshold Converged? Maximum Force 0.027929 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.093331 0.001800 NO RMS Displacement 0.043657 0.001200 NO Predicted change in Energy=-8.221531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.622312 -0.593233 0.000001 2 1 0 -1.622373 -1.997871 -0.811054 3 1 0 -1.622493 -1.997902 0.810991 4 1 0 0.692997 -2.685978 0.000069 5 1 0 0.692920 -0.951297 -1.001592 6 1 0 0.692987 -0.951216 1.001522 7 7 0 -1.249586 -1.529719 0.000008 8 5 0 0.358213 -1.529537 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621979 0.000000 3 H 1.621974 1.622045 0.000000 4 H 3.120935 2.548009 2.548046 0.000000 5 H 2.547880 2.547980 3.121214 2.003109 0.000000 6 H 2.547902 3.121187 2.548196 2.003074 2.003114 7 N 1.007934 1.007948 1.007943 2.260656 2.260775 8 B 2.190695 2.190859 2.190952 1.203925 1.203984 6 7 8 6 H 0.000000 7 N 2.260815 0.000000 8 B 1.203983 1.607799 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.080844 0.151399 0.924207 2 1 0 -1.081080 0.724711 -0.593071 3 1 0 -1.081202 -0.876004 -0.330881 4 1 0 1.234203 -0.187032 -1.141286 5 1 0 1.234343 1.081885 0.408649 6 1 0 1.234409 -0.894869 0.732554 7 7 0 -0.708235 -0.000009 -0.000006 8 5 0 0.899564 -0.000005 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4829487 18.4353390 18.4351896 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2023561874 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.015321 -0.000033 0.000004 Ang= -1.76 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2234695419 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0090 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 1 -0.002660515 0.009930886 -0.000003699 2 1 -0.002655993 -0.004958909 -0.008586554 3 1 -0.002657897 -0.004959466 0.008586705 4 1 -0.000296149 -0.003496308 0.000002808 5 1 -0.000293087 0.001729596 -0.003012692 6 1 -0.000305214 0.001735611 0.003008776 7 7 -0.005438830 0.000012240 0.000005948 8 5 0.014307684 0.000006350 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.014307684 RMS 0.004947145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013413233 RMS 0.004412420 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4465D-01 Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05754 0.06735 0.06735 Eigenvalues --- 0.13995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25170 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32662 0.45652 RFO step: Lambda=-1.64315315D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01474. Iteration 1 RMS(Cart)= 0.01458461 RMS(Int)= 0.00014443 Iteration 2 RMS(Cart)= 0.00018158 RMS(Int)= 0.00005347 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90472 0.01021 0.00132 0.01904 0.02036 1.92508 R2 1.90475 0.01020 0.00132 0.01900 0.02033 1.92507 R3 1.90474 0.01020 0.00132 0.01901 0.02033 1.92507 R4 2.27509 0.00327 -0.00089 0.01928 0.01839 2.29347 R5 2.27520 0.00326 -0.00089 0.01923 0.01834 2.29354 R6 2.27520 0.00325 -0.00089 0.01922 0.01832 2.29352 R7 3.03830 0.01341 -0.00155 0.05238 0.05083 3.08913 A1 1.87001 0.00114 -0.00006 0.00594 0.00587 1.87587 A2 1.87000 0.00114 -0.00006 0.00596 0.00588 1.87589 A3 1.94947 -0.00105 0.00006 -0.00542 -0.00538 1.94409 A4 1.87010 0.00114 -0.00006 0.00589 0.00581 1.87591 A5 1.94969 -0.00106 0.00006 -0.00553 -0.00549 1.94421 A6 1.94983 -0.00106 0.00006 -0.00553 -0.00549 1.94434 A7 1.96500 0.00141 -0.00072 0.01322 0.01238 1.97738 A8 1.96495 0.00141 -0.00072 0.01325 0.01240 1.97735 A9 1.85248 -0.00162 0.00077 -0.01524 -0.01457 1.83790 A10 1.96494 0.00142 -0.00072 0.01325 0.01241 1.97734 A11 1.85257 -0.00162 0.00077 -0.01520 -0.01454 1.83803 A12 1.85262 -0.00164 0.00077 -0.01532 -0.01466 1.83796 D1 3.14154 0.00000 0.00000 -0.00005 -0.00004 3.14150 D2 -1.04724 0.00000 0.00000 -0.00003 -0.00003 -1.04727 D3 1.04717 0.00000 0.00000 -0.00003 -0.00003 1.04714 D4 -1.04741 0.00000 0.00000 0.00000 0.00000 -1.04741 D5 1.04700 0.00000 0.00000 0.00001 0.00002 1.04702 D6 3.14141 0.00000 0.00000 0.00002 0.00002 3.14142 D7 1.04721 0.00000 0.00000 -0.00011 -0.00011 1.04710 D8 -3.14157 0.00000 0.00000 -0.00009 -0.00009 3.14153 D9 -1.04716 0.00000 0.00000 -0.00009 -0.00009 -1.04726 Item Value Threshold Converged? Maximum Force 0.013413 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.034739 0.001800 NO RMS Displacement 0.014524 0.001200 NO Predicted change in Energy=-8.264540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.629694 -0.581171 0.000031 2 1 0 -1.629688 -2.003875 -0.821461 3 1 0 -1.629783 -2.003954 0.821402 4 1 0 0.697039 -2.700122 0.000078 5 1 0 0.697014 -0.944263 -1.013836 6 1 0 0.696969 -0.944144 1.013733 7 7 0 -1.258100 -1.529688 0.000016 8 5 0 0.376596 -1.529536 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642844 0.000000 3 H 1.642852 1.642864 0.000000 4 H 3.147005 2.563854 2.563849 0.000000 5 H 2.563852 2.563851 3.147225 2.027576 0.000000 6 H 2.563729 3.147110 2.563974 2.027549 2.027569 7 N 1.018708 1.018703 1.018701 2.278703 2.278835 8 B 2.219143 2.219221 2.219316 1.213655 1.213687 6 7 8 6 H 0.000000 7 N 2.278767 0.000000 8 B 1.213678 1.634696 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.089494 0.445545 0.837401 2 1 0 -1.089614 0.502502 -0.804456 3 1 0 -1.089746 -0.947882 -0.032842 4 1 0 1.237024 -0.549965 -1.033405 5 1 0 1.237201 1.169894 0.040442 6 1 0 1.237109 -0.620021 0.992933 7 7 0 -0.717997 -0.000002 -0.000002 8 5 0 0.916700 -0.000011 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6352786 17.9777405 17.9776813 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7244743812 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986696 0.162574 0.000011 0.000006 Ang= 18.71 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244528670 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0102 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 1 0.000241006 0.000468257 -0.000005704 2 1 0.000240153 -0.000239638 -0.000408410 3 1 0.000260925 -0.000239276 0.000409292 4 1 -0.000715810 0.001121112 0.000001908 5 1 -0.000732994 -0.000564467 0.000984183 6 1 -0.000722506 -0.000565366 -0.000974228 7 7 -0.007348687 0.000020408 0.000003788 8 5 0.008777914 -0.000001030 -0.000010830 ------------------------------------------------------------------- Cartesian Forces: Max 0.008777914 RMS 0.002391759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006606602 RMS 0.001352964 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.83D-04 DEPred=-8.26D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2523D+00 2.3481D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05807 0.05809 0.06878 0.06879 Eigenvalues --- 0.11243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21350 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37486 0.45650 RFO step: Lambda=-2.02097851D-04 EMin= 8.94966143D-03 Quartic linear search produced a step of 0.27502. Iteration 1 RMS(Cart)= 0.00675790 RMS(Int)= 0.00005857 Iteration 2 RMS(Cart)= 0.00004416 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92508 0.00035 0.00560 -0.00541 0.00019 1.92527 R2 1.92507 0.00035 0.00559 -0.00538 0.00021 1.92528 R3 1.92507 0.00034 0.00559 -0.00542 0.00017 1.92524 R4 2.29347 -0.00127 0.00506 -0.00390 0.00115 2.29463 R5 2.29354 -0.00129 0.00504 -0.00398 0.00106 2.29460 R6 2.29352 -0.00128 0.00504 -0.00393 0.00111 2.29463 R7 3.08913 0.00661 0.01398 0.02575 0.03973 3.12886 A1 1.87587 0.00038 0.00161 0.00234 0.00394 1.87981 A2 1.87589 0.00039 0.00162 0.00244 0.00404 1.87993 A3 1.94409 -0.00035 -0.00148 -0.00212 -0.00361 1.94048 A4 1.87591 0.00039 0.00160 0.00236 0.00395 1.87986 A5 1.94421 -0.00036 -0.00151 -0.00218 -0.00370 1.94050 A6 1.94434 -0.00038 -0.00151 -0.00238 -0.00390 1.94044 A7 1.97738 0.00045 0.00341 0.00414 0.00744 1.98483 A8 1.97735 0.00045 0.00341 0.00404 0.00735 1.98470 A9 1.83790 -0.00053 -0.00401 -0.00484 -0.00893 1.82898 A10 1.97734 0.00045 0.00341 0.00410 0.00740 1.98474 A11 1.83803 -0.00055 -0.00400 -0.00499 -0.00907 1.82896 A12 1.83796 -0.00055 -0.00403 -0.00494 -0.00905 1.82890 D1 3.14150 0.00000 -0.00001 0.00012 0.00011 -3.14158 D2 -1.04727 0.00000 -0.00001 0.00019 0.00018 -1.04709 D3 1.04714 0.00000 -0.00001 0.00015 0.00014 1.04728 D4 -1.04741 0.00000 0.00000 0.00018 0.00018 -1.04723 D5 1.04702 0.00001 0.00000 0.00024 0.00024 1.04726 D6 3.14142 0.00000 0.00000 0.00020 0.00021 -3.14156 D7 1.04710 0.00000 -0.00003 0.00008 0.00005 1.04715 D8 3.14153 0.00000 -0.00003 0.00014 0.00012 -3.14154 D9 -1.04726 0.00000 -0.00003 0.00011 0.00008 -1.04717 Item Value Threshold Converged? Maximum Force 0.006607 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024762 0.001800 NO RMS Displacement 0.006738 0.001200 NO Predicted change in Energy=-1.415974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.634182 -0.579671 -0.000081 2 1 0 -1.634150 -2.004662 -0.822693 3 1 0 -1.634070 -2.004623 0.822706 4 1 0 0.699779 -2.703566 0.000048 5 1 0 0.699671 -0.942508 -1.016729 6 1 0 0.699627 -0.942530 1.016727 7 7 0 -1.266022 -1.529634 -0.000009 8 5 0 0.389699 -1.529559 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645385 0.000000 3 H 1.645439 1.645400 0.000000 4 H 3.155677 2.571496 2.571407 0.000000 5 H 2.571399 2.571487 3.155623 2.033510 0.000000 6 H 2.571426 3.155647 2.571347 2.033441 2.033457 7 N 1.018808 1.018813 1.018791 2.289649 2.289626 8 B 2.235706 2.235726 2.235668 1.214265 1.214249 6 7 8 6 H 0.000000 7 N 2.289590 0.000000 8 B 1.214267 1.655722 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.094308 0.760736 0.568977 2 1 0 -1.094344 0.112402 -0.943291 3 1 0 -1.094252 -0.873145 0.374296 4 1 0 1.239560 -0.940135 -0.703185 5 1 0 1.239522 1.079083 -0.462519 6 1 0 1.239492 -0.138956 1.165771 7 7 0 -0.726190 -0.000006 0.000004 8 5 0 0.929532 0.000012 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2868224 17.6690589 17.6688889 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5181090370 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975943 0.218027 0.000007 -0.000023 Ang= 25.19 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246395572 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0105 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 1 0.000193255 0.000005403 0.000002126 2 1 0.000209607 -0.000003592 -0.000003212 3 1 0.000189458 0.000001109 0.000014081 4 1 -0.000472350 0.001721918 -0.000002770 5 1 -0.000466510 -0.000862813 0.001485926 6 1 -0.000480612 -0.000863376 -0.001491445 7 7 -0.002812380 -0.000011983 -0.000015418 8 5 0.003639531 0.000013334 0.000010713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639531 RMS 0.001133445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220061 RMS 0.000724204 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.42D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 1.2523D+00 1.3683D-01 Trust test= 1.32D+00 RLast= 4.56D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05846 0.05846 0.06966 0.06966 Eigenvalues --- 0.09155 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16235 0.19499 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35062 0.47001 RFO step: Lambda=-3.51371897D-05 EMin= 8.94959436D-03 Quartic linear search produced a step of 0.48791. Iteration 1 RMS(Cart)= 0.00368194 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00001721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92527 -0.00006 0.00009 -0.00004 0.00006 1.92533 R2 1.92528 -0.00007 0.00010 -0.00009 0.00001 1.92529 R3 1.92524 -0.00006 0.00008 0.00000 0.00008 1.92532 R4 2.29463 -0.00178 0.00056 -0.00548 -0.00492 2.28971 R5 2.29460 -0.00178 0.00052 -0.00544 -0.00492 2.28967 R6 2.29463 -0.00179 0.00054 -0.00551 -0.00497 2.28966 R7 3.12886 0.00222 0.01939 0.00229 0.02167 3.15053 A1 1.87981 0.00018 0.00192 0.00059 0.00250 1.88232 A2 1.87993 0.00017 0.00197 0.00042 0.00239 1.88232 A3 1.94048 -0.00017 -0.00176 -0.00052 -0.00229 1.93819 A4 1.87986 0.00018 0.00193 0.00059 0.00251 1.88237 A5 1.94050 -0.00018 -0.00181 -0.00058 -0.00240 1.93811 A6 1.94044 -0.00016 -0.00190 -0.00040 -0.00231 1.93813 A7 1.98483 0.00001 0.00363 -0.00080 0.00279 1.98762 A8 1.98470 0.00002 0.00358 -0.00067 0.00288 1.98758 A9 1.82898 -0.00003 -0.00436 0.00080 -0.00359 1.82538 A10 1.98474 0.00002 0.00361 -0.00064 0.00293 1.98767 A11 1.82896 -0.00002 -0.00443 0.00097 -0.00349 1.82547 A12 1.82890 -0.00003 -0.00442 0.00085 -0.00360 1.82530 D1 -3.14158 0.00000 0.00005 0.00019 0.00024 -3.14134 D2 -1.04709 0.00000 0.00009 0.00009 0.00018 -1.04691 D3 1.04728 0.00000 0.00007 0.00019 0.00026 1.04754 D4 -1.04723 0.00000 0.00009 0.00019 0.00027 -1.04696 D5 1.04726 0.00000 0.00012 0.00009 0.00021 1.04747 D6 -3.14156 0.00000 0.00010 0.00019 0.00029 -3.14126 D7 1.04715 0.00000 0.00002 0.00027 0.00030 1.04745 D8 -3.14154 0.00000 0.00006 0.00018 0.00023 -3.14131 D9 -1.04717 0.00000 0.00004 0.00028 0.00032 -1.04686 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012704 0.001800 NO RMS Displacement 0.003682 0.001200 NO Predicted change in Energy=-3.560362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.636774 -0.578801 -0.000190 2 1 0 -1.636626 -2.005232 -0.823376 3 1 0 -1.636620 -2.004915 0.823572 4 1 0 0.701637 -2.702127 -0.000106 5 1 0 0.701620 -0.943153 -1.015462 6 1 0 0.701461 -0.943360 1.015548 7 7 0 -1.270768 -1.529628 -0.000004 8 5 0 0.396422 -1.529537 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646919 0.000000 3 H 1.646932 1.646949 0.000000 4 H 3.158588 2.575055 2.575266 0.000000 5 H 2.575193 2.575325 3.158600 2.030994 0.000000 6 H 2.575262 3.158459 2.574952 2.030964 2.031011 7 N 1.018838 1.018820 1.018834 2.294589 2.294651 8 B 2.244501 2.244427 2.244455 1.211662 1.211643 6 7 8 6 H 0.000000 7 N 2.294503 0.000000 8 B 1.211638 1.667190 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.096814 0.291631 0.905010 2 1 0 -1.096703 0.637992 -0.705076 3 1 0 -1.096741 -0.929592 -0.199979 4 1 0 1.241509 -0.359345 -1.116168 5 1 0 1.241592 1.146274 0.246936 6 1 0 1.241379 -0.787047 0.869250 7 7 0 -0.730848 0.000009 -0.000007 8 5 0 0.936342 0.000005 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3410241 17.5079689 17.5078660 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4284235168 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.952784 -0.303649 0.000010 0.000011 Ang= -35.35 deg. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246851696 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 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 1 0.000132188 -0.000259717 0.000009901 2 1 0.000126045 0.000118796 0.000214008 3 1 0.000132119 0.000122406 -0.000220329 4 1 -0.000161857 0.000791967 -0.000007812 5 1 -0.000172721 -0.000389827 0.000676628 6 1 -0.000160000 -0.000388364 -0.000681282 7 7 -0.000433302 0.000018972 -0.000008440 8 5 0.000537528 -0.000014232 0.000017326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791967 RMS 0.000332484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806394 RMS 0.000279622 Search for a local minimum. Step number 6 out of a maximum of 38 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 2 3 4 5 6 DE= -4.56D-05 DEPred=-3.56D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.2523D+00 7.5937D-02 Trust test= 1.28D+00 RLast= 2.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05869 0.05869 0.07000 0.07001 Eigenvalues --- 0.08397 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16111 0.18797 0.27892 0.31852 0.31856 Eigenvalues --- 0.31856 0.31862 0.47982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05042693D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18752 -0.18752 Iteration 1 RMS(Cart)= 0.00102234 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92533 -0.00029 0.00001 -0.00045 -0.00044 1.92488 R2 1.92529 -0.00027 0.00000 -0.00039 -0.00039 1.92490 R3 1.92532 -0.00028 0.00002 -0.00044 -0.00042 1.92490 R4 2.28971 -0.00081 -0.00092 -0.00207 -0.00299 2.28672 R5 2.28967 -0.00080 -0.00092 -0.00205 -0.00297 2.28670 R6 2.28966 -0.00080 -0.00093 -0.00204 -0.00297 2.28670 R7 3.15053 0.00004 0.00406 -0.00244 0.00163 3.15216 A1 1.88232 0.00003 0.00047 -0.00009 0.00038 1.88270 A2 1.88232 0.00003 0.00045 -0.00014 0.00030 1.88262 A3 1.93819 -0.00003 -0.00043 0.00014 -0.00029 1.93790 A4 1.88237 0.00003 0.00047 -0.00017 0.00030 1.88267 A5 1.93811 -0.00003 -0.00045 0.00016 -0.00029 1.93781 A6 1.93813 -0.00003 -0.00043 0.00009 -0.00034 1.93779 A7 1.98762 -0.00004 0.00052 -0.00073 -0.00020 1.98741 A8 1.98758 -0.00004 0.00054 -0.00066 -0.00012 1.98745 A9 1.82538 0.00006 -0.00067 0.00095 0.00027 1.82565 A10 1.98767 -0.00004 0.00055 -0.00073 -0.00018 1.98749 A11 1.82547 0.00004 -0.00065 0.00075 0.00009 1.82556 A12 1.82530 0.00006 -0.00068 0.00095 0.00028 1.82558 D1 -3.14134 0.00000 0.00005 -0.00010 -0.00006 -3.14139 D2 -1.04691 0.00000 0.00003 -0.00016 -0.00012 -1.04703 D3 1.04754 -0.00001 0.00005 -0.00021 -0.00016 1.04738 D4 -1.04696 0.00001 0.00005 -0.00002 0.00003 -1.04693 D5 1.04747 0.00000 0.00004 -0.00007 -0.00004 1.04743 D6 -3.14126 0.00000 0.00005 -0.00013 -0.00008 -3.14134 D7 1.04745 0.00000 0.00006 -0.00007 -0.00002 1.04743 D8 -3.14131 0.00000 0.00004 -0.00013 -0.00008 -3.14139 D9 -1.04686 0.00000 0.00006 -0.00018 -0.00012 -1.04698 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.002997 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-3.850284D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.636904 -0.578886 -0.000143 2 1 0 -1.636766 -2.005167 -0.823338 3 1 0 -1.636775 -2.004886 0.823443 4 1 0 0.701875 -2.700541 -0.000084 5 1 0 0.701728 -0.943994 -1.014086 6 1 0 0.701710 -0.944112 1.014170 7 7 0 -1.271283 -1.529611 -0.000024 8 5 0 0.396768 -1.529558 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646746 1.646781 0.000000 4 H 3.157738 2.574982 2.575153 0.000000 5 H 2.574992 2.575078 3.157626 2.028215 0.000000 6 H 2.575138 3.157648 2.574904 2.028239 2.028256 7 N 1.018605 1.018615 1.018612 2.294434 2.294349 8 B 2.244905 2.244852 2.244834 1.210079 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.096868 -0.439185 0.843211 2 1 0 -1.096772 0.949887 -0.041326 3 1 0 -1.096759 -0.510691 -0.801982 4 1 0 1.241864 0.541137 -1.038440 5 1 0 1.241742 0.628783 0.987881 6 1 0 1.241752 -1.169923 0.050610 7 7 0 -0.731268 0.000006 0.000000 8 5 0 0.936783 -0.000010 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667591 17.4992917 17.4991831 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4347193894 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\js4211\Year 3\Labs\Inorg1\JS_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922644 -0.385652 0.000007 -0.000013 Ang= -45.37 deg. Keep R1 ints in memory in canonical form, NReq=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246900710 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0104 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 1 0.000061587 -0.000101858 0.000001757 2 1 0.000066618 0.000058028 0.000096703 3 1 0.000051550 0.000048553 -0.000094636 4 1 -0.000058718 0.000128568 -0.000001779 5 1 -0.000044289 -0.000059687 0.000106291 6 1 -0.000051240 -0.000058268 -0.000112525 7 7 -0.000085893 -0.000014983 -0.000008544 8 5 0.000060386 -0.000000354 0.000012732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128568 RMS 0.000068394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138998 RMS 0.000063456 Search for a local minimum. Step number 7 out of a maximum of 38 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 2 3 4 5 6 7 DE= -4.90D-06 DEPred=-3.85D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-03 DXNew= 1.2523D+00 1.6620D-02 Trust test= 1.27D+00 RLast= 5.54D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06995 0.06999 Eigenvalues --- 0.07947 0.15958 0.16000 0.16000 0.16003 Eigenvalues --- 0.16115 0.20102 0.23374 0.31853 0.31856 Eigenvalues --- 0.31861 0.31868 0.45632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.10625401D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24197 -0.27187 0.02990 Iteration 1 RMS(Cart)= 0.00033849 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00012 -0.00011 -0.00016 -0.00027 1.92461 R2 1.92490 -0.00013 -0.00009 -0.00023 -0.00032 1.92458 R3 1.92490 -0.00012 -0.00010 -0.00017 -0.00027 1.92463 R4 2.28672 -0.00014 -0.00058 -0.00003 -0.00061 2.28611 R5 2.28670 -0.00013 -0.00057 0.00001 -0.00057 2.28613 R6 2.28670 -0.00014 -0.00057 -0.00003 -0.00060 2.28609 R7 3.15216 -0.00009 -0.00025 -0.00008 -0.00034 3.15182 A1 1.88270 0.00002 0.00002 0.00015 0.00016 1.88286 A2 1.88262 0.00002 0.00000 0.00014 0.00014 1.88277 A3 1.93790 -0.00002 0.00000 -0.00018 -0.00018 1.93772 A4 1.88267 0.00001 0.00000 0.00013 0.00013 1.88280 A5 1.93781 -0.00002 0.00000 -0.00017 -0.00017 1.93765 A6 1.93779 -0.00001 -0.00001 -0.00005 -0.00006 1.93773 A7 1.98741 0.00002 -0.00013 0.00023 0.00010 1.98751 A8 1.98745 0.00003 -0.00012 0.00030 0.00019 1.98764 A9 1.82565 -0.00004 0.00017 -0.00043 -0.00025 1.82540 A10 1.98749 0.00001 -0.00013 0.00021 0.00008 1.98757 A11 1.82556 -0.00002 0.00013 -0.00024 -0.00011 1.82545 A12 1.82558 -0.00002 0.00017 -0.00027 -0.00010 1.82548 D1 -3.14139 0.00000 -0.00002 -0.00011 -0.00013 -3.14153 D2 -1.04703 0.00000 -0.00004 -0.00015 -0.00018 -1.04722 D3 1.04738 0.00000 -0.00005 -0.00014 -0.00019 1.04719 D4 -1.04693 0.00000 0.00000 -0.00016 -0.00016 -1.04709 D5 1.04743 0.00000 -0.00001 -0.00020 -0.00021 1.04722 D6 -3.14134 0.00000 -0.00003 -0.00019 -0.00021 -3.14155 D7 1.04743 0.00000 -0.00001 -0.00014 -0.00015 1.04728 D8 -3.14139 0.00000 -0.00003 -0.00017 -0.00020 3.14159 D9 -1.04698 0.00000 -0.00004 -0.00016 -0.00020 -1.04718 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-2.028054D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.2101 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.2101 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.2101 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8706 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8664 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0335 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.869 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0286 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0274 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8703 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8726 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6022 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8747 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.597 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.598 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9885 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9906 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0105 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9844 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0136 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9854 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0135 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0115 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.636904 -0.578886 -0.000143 2 1 0 -1.636766 -2.005167 -0.823338 3 1 0 -1.636775 -2.004886 0.823443 4 1 0 0.701875 -2.700541 -0.000084 5 1 0 0.701728 -0.943994 -1.014086 6 1 0 0.701710 -0.944112 1.014170 7 7 0 -1.271283 -1.529611 -0.000024 8 5 0 0.396768 -1.529558 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646746 1.646781 0.000000 4 H 3.157738 2.574982 2.575153 0.000000 5 H 2.574992 2.575078 3.157626 2.028215 0.000000 6 H 2.575138 3.157648 2.574904 2.028239 2.028256 7 N 1.018605 1.018615 1.018612 2.294434 2.294349 8 B 2.244905 2.244852 2.244834 1.210079 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.096868 -0.439185 0.843211 2 1 0 -1.096772 0.949887 -0.041326 3 1 0 -1.096759 -0.510691 -0.801982 4 1 0 1.241864 0.541137 -1.038440 5 1 0 1.241742 0.628783 0.987881 6 1 0 1.241752 -1.169923 0.050610 7 7 0 -0.731268 0.000006 0.000000 8 5 0 0.936783 -0.000010 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667591 17.4992917 17.4991831 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44146 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04012 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418967 -0.021356 -0.021359 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418964 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021359 -0.021355 0.418973 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766720 -0.020041 -0.020040 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766724 -0.020033 6 H -0.001438 0.003400 -0.001440 -0.020040 -0.020033 0.766733 7 N 0.338485 0.338483 0.338480 -0.027538 -0.027547 -0.027546 8 B -0.017533 -0.017536 -0.017538 0.417338 0.417339 0.417334 7 8 1 H 0.338485 -0.017533 2 H 0.338483 -0.017536 3 H 0.338480 -0.017538 4 H -0.027538 0.417338 5 H -0.027547 0.417339 6 H -0.027546 0.417334 7 N 6.475920 0.182855 8 B 0.182855 3.582085 Mulliken charges: 1 1 H 0.302276 2 H 0.302279 3 H 0.302277 4 H -0.116960 5 H -0.116964 6 H -0.116971 7 N -0.591593 8 B 0.035655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315240 8 B -0.315240 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= -0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5751 ZZ= -15.5753 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= 1.5787 ZZZ= 0.2061 XYY= -8.1091 XXY= -0.0001 XXZ= 0.0002 XZZ= -8.1090 YZZ= -1.5784 YYZ= -0.2067 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7251 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= 0.0002 XXXZ= -0.0004 YYYX= -0.7776 YYYZ= -0.0001 ZZZX= -0.1023 ZZZY= 0.0000 XXYY= -23.5239 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= 0.1022 ZZXY= 0.7777 N-N= 4.043471938943D+01 E-N=-2.729558806416D+02 KE= 8.236626618113D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP83|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JS4211| 13-Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 Opt||0 ,1|H,-1.6369041791,-0.5788857779,-0.0001433222|H,-1.6367660031,-2.0051 666799,-0.8233379342|H,-1.6367750861,-2.0048860849,0.8234427556|H,0.70 18747308,-2.7005410597,-0.000083513|H,0.701727892,-0.9439943865,-1.014 0859669|H,0.7017099543,-0.944111542,1.0141695612|N,-1.2712829482,-1.52 96105156,-0.0000244039|B,0.3967679195,-1.5295576735,0.0000068233||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-83.2246901|RMSD=1.352e-009|RMSF=6.8 39e-005|Dipole=-2.1895743,-0.0001108,-0.0000143|Quadrupole=-0.2642922, 0.1321413,0.1321509,-0.000084,-0.0000234,0.0000875|PG=C01 [X(B1H6N1)]| |@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 6 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 13 19:34:25 2013.