===> 2016 ~ 2171 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052963 1.214246 -0.000000 2 1 0 0.484249 1.521097 0.814525 3 1 0 0.484249 1.521097 -0.814525 4 14 0 -0.052963 -0.631573 0.000000 5 1 0 -0.634200 -1.219249 1.239574 6 1 0 -0.634200 -1.219249 -1.239574 7 1 0 1.412117 -0.261395 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.3317637 11.7756446 11.4424088 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 62.9749114619 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 62.9645684524 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1453. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.57D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000643 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=1.90D-04 Max=1.98D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.69D-05 Max=5.64D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.84D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.55D-06 Max=6.27D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.75D-06 Max=3.50D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.18D-07 Max=6.99D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.71D-07 Max=1.85D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.23D-08 Max=5.94D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=8.04D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=1.06D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -7.27D-05 DF= -1.14D-13 DXR= 7.27D-05 DFR= 4.25D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.87D-07 Max=3.05D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.37D-07 Max=2.80D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.04D-08 Max=8.39D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.71D-08 Max=3.97D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.86D-09 Max=5.32D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.33D-09 Max=1.12D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.28D-10 Max=2.34D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-11 Max=6.24D-10 NDo= 1 Linear equations converged to 7.567D-11 7.567D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.045952344 a.u. after 3 cycles Convg = 0.9744D-10 19 Fock formations. S**2 = 0.0000 -V/T = 2.0040 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1453. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.031707553 0.020262664 0.000000000 2 1 -0.000056757 0.000016936 -0.000001879 3 1 -0.000056757 0.000016936 0.000001879 4 14 -0.046213121 0.023225950 0.000000000 5 1 -0.000024345 -0.000016125 -0.000012615 6 1 -0.000024345 -0.000016125 0.000012615 7 1 0.014667772 -0.043490235 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046213121 RMS 0.017179161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112745402 RMS 0.026525707 Search for a local minimum. Step number 10 out of a maximum of 31 on scan point 1 out of 34 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 8 9 10 DE= -5.68D-06 DEPred=-5.87D-06 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 3.1674D-01 7.4561D-02 Trust test= 9.69D-01 RLast= 2.49D-02 DXMaxT set to 1.88D-01 ITU= 1 -1 1 -1 0 1 1 1 1 0 Eigenvalues --- 0.01835 0.02387 0.05046 0.09960 0.11725 Eigenvalues --- 0.13018 0.16000 0.16000 0.16709 0.16944 Eigenvalues --- 0.17379 0.31380 0.44404 0.467081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.49235250D-05. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.94092 -0.01406 0.07314 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025522 RMS(Int)= 0.00000923 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000923 Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 4.77D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93289 0.00004 0.00004 0.00001 0.00004 1.93293 R2 1.93289 0.00004 0.00004 0.00001 0.00004 1.93293 R3 3.48809 -0.00006 -0.00003 -0.00040 -0.00044 3.48766 R4 2.81547 -0.00000 0.00000 -0.00002 -0.00002 2.81545 R5 2.81547 -0.00000 0.00000 -0.00002 -0.00002 2.81545 R6 2.85561 -0.00001 0.00013 -0.00005 0.00008 2.85569 A1 1.84242 -0.00005 0.00023 -0.00043 -0.00020 1.84222 A2 1.87549 0.00005 0.00015 0.00035 0.00050 1.87599 A3 1.87549 0.00005 0.00015 0.00035 0.00050 1.87599 A4 1.97626 -0.00372 0.00014 -0.00008 0.00007 1.97633 A5 1.97626 -0.00372 0.00014 -0.00008 0.00007 1.97633 A6 1.32331 0.11275 0.00000 0.00000 -0.00000 1.32331 A7 1.96539 -0.00888 -0.00008 0.00053 0.00046 1.96585 A8 2.06561 -0.02811 -0.00006 -0.00032 -0.00035 2.06525 A9 2.06561 -0.02811 -0.00006 -0.00032 -0.00035 2.06525 D1 1.02151 0.00972 -0.00028 -0.00022 -0.00051 1.02100 D2 -2.99700 -0.00971 -0.00013 0.00039 0.00027 -2.99673 D3 -0.98774 0.00001 -0.00021 0.00008 -0.00012 -0.98786 D4 2.99700 0.00971 0.00013 -0.00039 -0.00027 2.99673 D5 -1.02151 -0.00972 0.00028 0.00022 0.00051 -1.02100 D6 0.98774 -0.00001 0.00021 -0.00008 0.00012 0.98786 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-7.460591D-08 Optimization completed. ===> 2598 ~ 2745 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052806 1.208285 0.000000 2 1 0 0.476242 1.525463 0.815635 3 1 0 0.476242 1.525463 -0.815635 4 14 0 -0.052806 -0.626448 -0.000000 5 1 0 -0.634736 -1.215687 1.238878 6 1 0 -0.634736 -1.215687 -1.238878 7 1 0 1.425908 -0.307279 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.0118852 11.8646119 11.5360173 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.1105490497 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.1002159885 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1453. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.53D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000025 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=7.78D-05 Max=1.11D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.72D-05 Max=3.20D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.64D-05 Max=1.16D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.46D-06 Max=2.90D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-06 Max=9.86D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.99D-07 Max=1.43D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.13D-08 Max=5.59D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.02D-08 Max=1.28D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.68D-09 Max=4.52D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=5.31D-10 Max=3.50D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 2.06D-04 DF= -1.71D-13 DXR= 2.06D-04 DFR= 6.73D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.99D-08 Max=1.15D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.01D-08 Max=4.24D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.19D-09 Max=6.77D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.81D-09 Max=2.61D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.84D-10 Max=5.03D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.07D-10 Max=1.05D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.26D-11 Max=2.49D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=9.96D-12 Max=6.92D-11 NDo= 1 Linear equations converged to 1.121D-11 1.121D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.050433224 a.u. after 3 cycles Convg = 0.1229D-10 20 Fock formations. S**2 = 0.0000 -V/T = 2.0040 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1453. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.030578526 0.019474335 0.000000000 2 1 0.000005258 -0.000025373 0.000034816 3 1 0.000005258 -0.000025373 -0.000034816 4 14 -0.046011823 0.021703454 -0.000000000 5 1 0.000060974 0.000005808 0.000051513 6 1 0.000060974 0.000005808 -0.000051513 7 1 0.015300834 -0.041138658 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046011823 RMS 0.016660397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106475132 RMS 0.025226031 Search for a local minimum. Step number 3 out of a maximum of 31 on scan point 2 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.21D-06 DEPred=-4.54D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-03 DXNew= 3.1674D-01 2.4446D-02 Trust test= 1.15D+00 RLast= 8.15D-03 DXMaxT set to 1.88D-01 ITU= 1 1 0 Eigenvalues --- 0.01983 0.02387 0.05506 0.09984 0.11121 Eigenvalues --- 0.11927 0.16000 0.16000 0.16483 0.16944 Eigenvalues --- 0.17310 0.20820 0.44404 0.468491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.39065610D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20248 -0.20248 Iteration 1 RMS(Cart)= 0.00061977 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000899 Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000144 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 8.01D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93247 -0.00003 -0.00002 0.00002 -0.00000 1.93247 R2 1.93247 -0.00003 -0.00002 0.00002 -0.00000 1.93247 R3 3.46714 -0.00015 -0.00127 0.00046 -0.00080 3.46634 R4 2.81605 -0.00001 0.00005 -0.00005 -0.00000 2.81605 R5 2.81605 -0.00001 0.00005 -0.00005 -0.00000 2.81605 R6 2.85871 0.00006 0.00010 0.00019 0.00030 2.85901 A1 1.84659 -0.00000 -0.00025 -0.00028 -0.00053 1.84606 A2 1.88616 -0.00003 0.00038 -0.00068 -0.00029 1.88586 A3 1.88616 -0.00003 0.00038 -0.00068 -0.00029 1.88586 A4 1.97731 -0.00433 0.00025 0.00008 0.00033 1.97764 A5 1.97731 -0.00433 0.00025 0.00008 0.00033 1.97764 A6 1.35822 0.10648 0.00000 0.00000 0.00000 1.35822 A7 1.96309 -0.00830 -0.00060 -0.00085 -0.00145 1.96164 A8 2.05459 -0.02766 0.00020 0.00046 0.00068 2.05527 A9 2.05459 -0.02766 0.00020 0.00046 0.00068 2.05527 D1 1.01455 0.00989 0.00016 0.00103 0.00118 1.01573 D2 -3.00531 -0.00986 -0.00025 -0.00003 -0.00027 -3.00558 D3 -0.99538 0.00002 -0.00005 0.00050 0.00046 -0.99493 D4 3.00531 0.00986 0.00025 0.00003 0.00027 3.00558 D5 -1.01455 -0.00989 -0.00016 -0.00103 -0.00118 -1.01573 D6 0.99538 -0.00002 0.00005 -0.00050 -0.00046 0.99493 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-2.958346D-07 Optimization completed. ===> 2994 ~ 3138 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.052287 1.202791 0.000000 2 1 0 0.469981 1.528529 0.816275 3 1 0 0.469981 1.528529 -0.816275 4 14 0 -0.052287 -0.621456 -0.000000 5 1 0 -0.640085 -1.211200 1.236230 6 1 0 -0.640085 -1.211200 -1.236230 7 1 0 1.438230 -0.353807 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.7162243 11.9476002 11.6295994 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.2446688196 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.2343464510 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.50D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000506 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.95D-04 Max=3.83D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.52D-04 Max=1.13D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.15D-05 Max=4.35D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.27D-05 Max=1.10D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.58D-06 Max=2.84D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.73D-07 Max=6.78D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.38D-07 Max=2.71D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.94D-08 Max=5.95D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.79D-08 Max=1.49D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=2.07D-09 Max=1.29D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 3.70D-04 DF= -5.57D-12 DXR= 3.69D-04 DFR= 1.35D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.21D-07 Max=1.01D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.43D-07 Max=3.36D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.01D-07 Max=1.25D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.61D-08 Max=1.52D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.57D-09 Max=3.42D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.01D-10 Max=5.73D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.98D-10 Max=1.67D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=8.41D-11 Max=6.48D-10 NDo= 1 Linear equations converged to 1.694D-10 1.694D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.054712924 a.u. after 3 cycles Convg = 0.1546D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0040 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.029176007 0.018542706 0.000000000 2 1 0.000003204 0.000036558 -0.000054468 3 1 0.000003204 0.000036558 0.000054468 4 14 -0.044941465 0.020134847 -0.000000000 5 1 -0.000033461 -0.000038656 -0.000030912 6 1 -0.000033461 -0.000038656 0.000030912 7 1 0.015825970 -0.038673358 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.044941465 RMS 0.015985595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100109698 RMS 0.023872200 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 3 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-05 DEPred=-2.87D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 3.1674D-01 8.6683D-02 Trust test= 1.01D+00 RLast= 2.89D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01897 0.02387 0.05515 0.09990 0.10798 Eigenvalues --- 0.12002 0.16000 0.16000 0.16537 0.16944 Eigenvalues --- 0.17337 0.21583 0.44404 0.468081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.70830956D-07 EMin= 1.89693415D-02 Quartic linear search produced a step of 0.00084. Iteration 1 RMS(Cart)= 0.00064230 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.13D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93194 0.00004 -0.00000 -0.00001 -0.00001 1.93193 R2 1.93194 0.00004 -0.00000 -0.00001 -0.00001 1.93193 R3 3.44733 0.00008 -0.00002 -0.00002 -0.00003 3.44730 R4 2.81662 0.00001 0.00000 0.00004 0.00004 2.81667 R5 2.81662 0.00001 0.00000 0.00004 0.00004 2.81667 R6 2.86172 -0.00002 0.00000 0.00002 0.00002 2.86174 A1 1.84940 0.00001 0.00000 0.00094 0.00094 1.85035 A2 1.89507 0.00004 0.00001 0.00092 0.00092 1.89599 A3 1.89507 0.00004 0.00001 0.00092 0.00092 1.89599 A4 1.97759 -0.00489 0.00000 0.00033 0.00033 1.97793 A5 1.97759 -0.00489 0.00000 0.00033 0.00033 1.97793 A6 1.39312 0.10011 -0.00000 0.00000 0.00000 1.39312 A7 1.95610 -0.00746 -0.00000 0.00053 0.00052 1.95663 A8 2.04664 -0.02706 0.00000 -0.00062 -0.00062 2.04602 A9 2.04664 -0.02706 0.00000 -0.00062 -0.00062 2.04602 D1 1.01302 0.00969 -0.00001 -0.00171 -0.00172 1.01130 D2 -3.01625 -0.00974 -0.00001 -0.00036 -0.00037 -3.01662 D3 -1.00161 -0.00003 -0.00001 -0.00104 -0.00104 -1.00266 D4 3.01625 0.00974 0.00001 0.00036 0.00037 3.01662 D5 -1.01302 -0.00969 0.00001 0.00171 0.00172 -1.01130 D6 1.00161 0.00003 0.00001 0.00104 0.00104 1.00266 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-2.525871D-07 Optimization completed. ===> 3387 ~ 3531 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.051532 1.197556 -0.000000 2 1 0 0.460519 1.534797 0.817662 3 1 0 0.460519 1.534797 -0.817662 4 14 0 -0.051532 -0.617075 -0.000000 5 1 0 -0.643658 -1.205989 1.235021 6 1 0 -0.643658 -1.205989 -1.235021 7 1 0 1.448442 -0.401460 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.4676262 12.0212945 11.7081144 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.3612145342 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.3509074900 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.46D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000637 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=3.17D-04 Max=3.87D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-04 Max=1.18D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.55D-05 Max=4.04D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.39D-05 Max=1.32D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.76D-06 Max=2.91D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.77D-07 Max=6.24D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.36D-07 Max=2.79D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.88D-08 Max=6.22D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.67D-08 Max=1.22D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.98D-09 Max=1.39D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 2.74D-04 DF= -3.92D-12 DXR= 2.74D-04 DFR= 7.54D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.55D-07 Max=7.86D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.86D-07 Max=4.11D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.32D-07 Max=1.37D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.73D-08 Max=2.03D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.28D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-09 Max=1.63D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.35D-10 Max=3.49D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.22D-10 Max=7.86D-10 NDo= 1 Linear equations converged to 1.962D-10 1.962D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.058775592 a.u. after 3 cycles Convg = 0.2043D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0040 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.027821867 0.017652524 0.000000000 2 1 -0.000013333 0.000031287 -0.000040045 3 1 -0.000013333 0.000031287 0.000040045 4 14 -0.043860168 0.018414096 -0.000000000 5 1 -0.000020448 -0.000018021 -0.000013034 6 1 -0.000020448 -0.000018021 0.000013034 7 1 0.016105863 -0.036093153 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043860168 RMS 0.015291739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093656783 RMS 0.022465310 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 4 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.59D-05 DEPred=-2.66D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 3.1674D-01 9.7409D-02 Trust test= 9.74D-01 RLast= 3.25D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01830 0.02387 0.05501 0.09980 0.10559 Eigenvalues --- 0.12089 0.16000 0.16000 0.16564 0.16944 Eigenvalues --- 0.17331 0.22872 0.44404 0.467611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.14796125D-07 EMin= 1.83035485D-02 Quartic linear search produced a step of -0.02834. Iteration 1 RMS(Cart)= 0.00045670 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000127 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.51D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93131 0.00004 0.00002 0.00002 0.00003 1.93135 R2 1.93131 0.00004 0.00002 0.00002 0.00003 1.93135 R3 3.42916 0.00018 0.00051 0.00009 0.00061 3.42976 R4 2.81735 0.00000 -0.00002 0.00001 -0.00001 2.81734 R5 2.81735 0.00000 -0.00002 0.00001 -0.00001 2.81734 R6 2.86367 -0.00002 -0.00005 -0.00004 -0.00009 2.86358 A1 1.85477 -0.00001 -0.00013 0.00057 0.00045 1.85523 A2 1.90708 0.00004 -0.00031 0.00083 0.00051 1.90759 A3 1.90708 0.00004 -0.00031 0.00083 0.00051 1.90759 A4 1.97688 -0.00537 -0.00002 0.00013 0.00010 1.97698 A5 1.97688 -0.00537 -0.00002 0.00013 0.00010 1.97698 A6 1.42803 0.09366 -0.00000 0.00000 0.00000 1.42803 A7 1.95244 -0.00671 0.00005 0.00023 0.00028 1.95272 A8 2.03681 -0.02607 -0.00001 -0.00026 -0.00027 2.03654 A9 2.03681 -0.02607 -0.00001 -0.00026 -0.00027 2.03654 D1 1.00656 0.00953 0.00023 -0.00108 -0.00085 1.00571 D2 -3.02917 -0.00957 0.00026 -0.00053 -0.00027 -3.02944 D3 -1.01131 -0.00002 0.00025 -0.00081 -0.00056 -1.01187 D4 3.02917 0.00957 -0.00026 0.00053 0.00027 3.02944 D5 -1.00656 -0.00953 -0.00023 0.00108 0.00085 -1.00571 D6 1.01131 0.00002 -0.00025 0.00081 0.00056 1.01187 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-1.341782D-07 Optimization completed. ===> 3777 ~ 3921 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.050574 1.193057 -0.000000 2 1 0 0.451018 1.541824 0.818940 3 1 0 0.451018 1.541824 -0.818940 4 14 0 -0.050574 -0.613248 0.000000 5 1 0 -0.648307 -1.199768 1.233903 6 1 0 -0.648307 -1.199768 -1.233903 7 1 0 1.456635 -0.450045 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.2480808 12.0820989 11.7736432 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.4582678013 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.4479787782 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.42D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000652 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=3.11D-04 Max=3.64D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.36D-04 Max=1.13D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.39D-05 Max=3.83D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.38D-05 Max=1.38D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.72D-06 Max=2.81D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.44D-07 Max=5.74D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.15D-07 Max=2.55D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.50D-08 Max=6.12D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.52D-08 Max=1.27D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=1.33D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 2.16D-04 DF= -2.44D-12 DXR= 2.16D-04 DFR= 4.59D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=7.78D-07 Max=7.28D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.70D-07 Max=4.23D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.35D-07 Max=1.23D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.29D-08 Max=2.29D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.83D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.75D-09 Max=1.65D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.26D-10 Max=3.50D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.14D-10 Max=6.68D-10 NDo= 1 Linear equations converged to 1.894D-10 1.894D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.062608162 a.u. after 3 cycles Convg = 0.1938D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0040 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.026356556 0.016575969 0.000000000 2 1 -0.000004093 0.000027830 -0.000036534 3 1 -0.000004093 0.000027830 0.000036534 4 14 -0.042501067 0.016851429 -0.000000000 5 1 -0.000011827 -0.000014000 -0.000005231 6 1 -0.000011827 -0.000014000 0.000005231 7 1 0.016176351 -0.033455058 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.042501067 RMS 0.014541668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087187571 RMS 0.021022821 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 5 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.27D-05 DEPred=-2.31D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 3.1674D-01 9.9046D-02 Trust test= 9.84D-01 RLast= 3.30D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01757 0.02387 0.05496 0.09955 0.10294 Eigenvalues --- 0.12206 0.16000 0.16000 0.16567 0.16944 Eigenvalues --- 0.17321 0.24171 0.44404 0.467171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.57315272D-07 EMin= 1.75694082D-02 Quartic linear search produced a step of -0.01983. Iteration 1 RMS(Cart)= 0.00039961 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.78D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93076 0.00003 0.00001 0.00001 0.00002 1.93078 R2 1.93076 0.00003 0.00001 0.00001 0.00002 1.93078 R3 3.41342 0.00015 0.00032 0.00012 0.00045 3.41387 R4 2.81804 -0.00000 -0.00001 0.00001 -0.00001 2.81803 R5 2.81804 -0.00000 -0.00001 0.00001 -0.00001 2.81803 R6 2.86486 -0.00000 -0.00002 -0.00001 -0.00004 2.86482 A1 1.85972 -0.00000 -0.00009 0.00054 0.00046 1.86018 A2 1.91915 0.00003 -0.00023 0.00073 0.00050 1.91966 A3 1.91915 0.00003 -0.00023 0.00073 0.00050 1.91966 A4 1.97502 -0.00573 -0.00001 0.00009 0.00009 1.97511 A5 1.97502 -0.00573 -0.00001 0.00009 0.00009 1.97511 A6 1.46293 0.08719 -0.00000 0.00000 0.00000 1.46293 A7 1.94904 -0.00597 0.00003 0.00007 0.00009 1.94913 A8 2.02733 -0.02487 -0.00001 -0.00012 -0.00014 2.02719 A9 2.02733 -0.02487 -0.00001 -0.00012 -0.00014 2.02719 D1 1.00066 0.00922 0.00017 -0.00089 -0.00072 0.99994 D2 -3.04315 -0.00926 0.00020 -0.00064 -0.00044 -3.04359 D3 -1.02124 -0.00002 0.00019 -0.00077 -0.00058 -1.02182 D4 3.04315 0.00926 -0.00020 0.00064 0.00044 3.04359 D5 -1.00066 -0.00922 -0.00017 0.00089 0.00072 -0.99994 D6 1.02124 0.00002 -0.00019 0.00077 0.00058 1.02182 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-9.107487D-08 Optimization completed. ===> 4166 ~ 4310 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.049416 1.188971 0.000000 2 1 0 0.441031 1.549479 0.820231 3 1 0 0.441031 1.549479 -0.820231 4 14 0 -0.049416 -0.609770 -0.000000 5 1 0 -0.653604 -1.192862 1.232834 6 1 0 -0.653604 -1.192862 -1.232834 7 1 0 1.462874 -0.499245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.0691083 12.1352341 11.8305709 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.5448828410 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.5346139918 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.39D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000668 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=3.06D-04 Max=3.47D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.25D-04 Max=1.07D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.25D-05 Max=3.84D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.37D-05 Max=1.43D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.72D-06 Max=2.83D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.30D-07 Max=5.53D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.00D-07 Max=2.46D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.31D-08 Max=6.17D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.44D-08 Max=1.27D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=1.28D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 1.80D-04 DF= -1.82D-12 DXR= 1.80D-04 DFR= 3.35D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=7.26D-07 Max=7.12D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.65D-07 Max=4.34D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.38D-07 Max=1.13D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.67D-08 Max=2.74D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.94D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.70D-09 Max=1.61D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.00D-10 Max=3.55D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.09D-10 Max=6.83D-10 NDo= 1 Linear equations converged to 1.839D-10 1.839D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.066204874 a.u. after 3 cycles Convg = 0.1858D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0040 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.024819766 0.015471228 0.000000000 2 1 0.000002809 0.000027646 -0.000036033 3 1 0.000002809 0.000027646 0.000036033 4 14 -0.040900968 0.015324377 -0.000000000 5 1 -0.000010527 -0.000012110 -0.000005340 6 1 -0.000010527 -0.000012110 0.000005340 7 1 0.016096637 -0.030826676 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.040900968 RMS 0.013753780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080839646 RMS 0.019584388 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 6 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-05 DEPred=-2.03D-05 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.37D-02 DXNew= 3.1674D-01 1.0114D-01 Trust test= 9.89D-01 RLast= 3.37D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01665 0.02387 0.05497 0.09915 0.10024 Eigenvalues --- 0.12342 0.16000 0.16000 0.16564 0.16944 Eigenvalues --- 0.17308 0.25588 0.44404 0.466771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.73866205D-07 EMin= 1.66509535D-02 Quartic linear search produced a step of -0.00992. Iteration 1 RMS(Cart)= 0.00043121 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000039 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.28D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93019 0.00003 0.00001 -0.00000 0.00000 1.93019 R2 1.93019 0.00003 0.00001 -0.00000 0.00000 1.93019 R3 3.39913 0.00014 0.00015 0.00016 0.00031 3.39943 R4 2.81875 -0.00000 -0.00001 0.00001 -0.00000 2.81875 R5 2.81875 -0.00000 -0.00001 0.00001 -0.00000 2.81875 R6 2.86543 -0.00001 -0.00001 -0.00004 -0.00005 2.86539 A1 1.86475 0.00000 -0.00005 0.00059 0.00055 1.86530 A2 1.93152 0.00003 -0.00012 0.00073 0.00061 1.93213 A3 1.93152 0.00003 -0.00012 0.00073 0.00061 1.93213 A4 1.97242 -0.00599 0.00000 0.00008 0.00008 1.97250 A5 1.97242 -0.00599 0.00000 0.00008 0.00008 1.97250 A6 1.49784 0.08084 -0.00000 0.00000 0.00000 1.49784 A7 1.94576 -0.00526 0.00001 0.00007 0.00008 1.94584 A8 2.01803 -0.02353 -0.00001 -0.00011 -0.00012 2.01791 A9 2.01803 -0.02353 -0.00001 -0.00011 -0.00012 2.01791 D1 0.99458 0.00882 0.00009 -0.00094 -0.00085 0.99373 D2 -3.05837 -0.00886 0.00011 -0.00072 -0.00061 -3.05898 D3 -1.03189 -0.00002 0.00010 -0.00083 -0.00073 -1.03262 D4 3.05837 0.00886 -0.00011 0.00072 0.00061 3.05898 D5 -0.99458 -0.00882 -0.00009 0.00094 0.00085 -0.99373 D6 1.03189 0.00002 -0.00010 0.00083 0.00073 1.03262 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-9.278628D-08 Optimization completed. ===> 4556 ~ 4700 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048078 1.185255 -0.000000 2 1 0 0.430538 1.557639 0.821532 3 1 0 0.430538 1.557639 -0.821532 4 14 0 -0.048078 -0.606610 0.000000 5 1 0 -0.659298 -1.185295 1.231911 6 1 0 -0.659298 -1.185295 -1.231911 7 1 0 1.467157 -0.548930 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.9310981 12.1816288 11.8794257 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.6221958264 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.6119488933 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.36D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000677 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=3.01D-04 Max=3.31D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.15D-04 Max=1.00D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.08D-05 Max=3.82D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.35D-05 Max=1.45D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.74D-06 Max=3.11D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.21D-07 Max=5.50D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.87D-07 Max=2.37D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.20D-08 Max=6.19D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-08 Max=1.21D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.48D-09 Max=1.22D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 1.57D-04 DF= -1.36D-12 DXR= 1.57D-04 DFR= 2.50D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.81D-07 Max=6.90D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.58D-07 Max=4.38D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.38D-07 Max=9.85D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.89D-08 Max=2.89D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.81D-09 Max=9.52D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.60D-09 Max=1.55D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.63D-10 Max=3.49D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.04D-10 Max=7.19D-10 NDo= 1 Linear equations converged to 1.775D-10 1.775D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.069562570 a.u. after 3 cycles Convg = 0.1771D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0040 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.023236659 0.014351360 0.000000000 2 1 0.000005757 0.000028803 -0.000037040 3 1 0.000005757 0.000028803 0.000037040 4 14 -0.039077524 0.013833071 -0.000000000 5 1 -0.000010834 -0.000012968 -0.000005108 6 1 -0.000010834 -0.000012968 0.000005108 7 1 0.015851017 -0.028216102 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.039077524 RMS 0.012931539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074594666 RMS 0.018148360 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 7 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-05 DEPred=-1.79D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 3.1674D-01 1.0285D-01 Trust test= 9.97D-01 RLast= 3.43D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01561 0.02387 0.05503 0.09753 0.09860 Eigenvalues --- 0.12481 0.16000 0.16000 0.16555 0.16944 Eigenvalues --- 0.17295 0.27155 0.44404 0.466351000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.86868152D-07 EMin= 1.56109984D-02 Quartic linear search produced a step of -0.00128. Iteration 1 RMS(Cart)= 0.00046424 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.51D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92961 0.00003 0.00000 -0.00001 -0.00001 1.92961 R2 1.92961 0.00003 0.00000 -0.00001 -0.00001 1.92961 R3 3.38613 0.00014 0.00002 0.00018 0.00020 3.38633 R4 2.81948 -0.00000 -0.00000 0.00000 0.00000 2.81948 R5 2.81948 -0.00000 -0.00000 0.00000 0.00000 2.81948 R6 2.86545 -0.00001 -0.00000 -0.00004 -0.00004 2.86541 A1 1.86984 0.00000 -0.00001 0.00060 0.00059 1.87043 A2 1.94409 0.00003 -0.00002 0.00072 0.00070 1.94480 A3 1.94409 0.00003 -0.00002 0.00072 0.00070 1.94480 A4 1.96910 -0.00615 0.00000 0.00009 0.00009 1.96919 A5 1.96910 -0.00615 0.00000 0.00009 0.00009 1.96919 A6 1.53275 0.07459 -0.00000 0.00000 0.00000 1.53275 A7 1.94280 -0.00458 0.00000 0.00007 0.00007 1.94287 A8 2.00879 -0.02208 -0.00000 -0.00012 -0.00012 2.00866 A9 2.00879 -0.02208 -0.00000 -0.00012 -0.00012 2.00866 D1 0.98809 0.00835 0.00001 -0.00098 -0.00097 0.98712 D2 -3.07464 -0.00839 0.00002 -0.00074 -0.00073 -3.07537 D3 -1.04328 -0.00002 0.00001 -0.00086 -0.00085 -1.04413 D4 3.07464 0.00839 -0.00002 0.00074 0.00073 3.07537 D5 -0.98809 -0.00835 -0.00001 0.00098 0.00097 -0.98712 D6 1.04328 0.00002 -0.00001 0.00086 0.00085 1.04413 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001038 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-9.811882D-08 Optimization completed. ===> 4946 ~ 5090 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.046591 1.181898 0.000000 2 1 0 0.419656 1.566127 0.822819 3 1 0 0.419656 1.566127 -0.822819 4 14 0 -0.046591 -0.603728 -0.000000 5 1 0 -0.665229 -1.177194 1.231127 6 1 0 -0.665229 -1.177194 -1.231127 7 1 0 1.469547 -0.598965 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.8344138 12.2217970 11.9206768 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.6907764537 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.6805527571 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.34D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000687 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.95D-04 Max=3.18D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.06D-04 Max=9.39D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.88D-05 Max=3.75D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.32D-05 Max=1.44D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.76D-06 Max=3.27D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.10D-07 Max=5.48D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.75D-07 Max=2.26D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.08D-08 Max=6.33D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-08 Max=1.11D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.38D-09 Max=1.17D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 1.43D-04 DF= -1.14D-12 DXR= 1.43D-04 DFR= 2.10D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.41D-07 Max=6.63D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.48D-07 Max=4.35D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.36D-07 Max=1.01D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.99D-08 Max=3.00D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.57D-09 Max=8.81D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.47D-09 Max=1.42D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.20D-10 Max=3.33D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=9.74D-11 Max=7.26D-10 NDo= 1 Linear equations converged to 1.700D-10 1.700D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.072678125 a.u. after 3 cycles Convg = 0.1669D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.021616794 0.013231269 0.000000000 2 1 0.000009960 0.000029757 -0.000036799 3 1 0.000009960 0.000029757 0.000036799 4 14 -0.037063709 0.012383306 -0.000000000 5 1 -0.000012071 -0.000014032 -0.000005049 6 1 -0.000012071 -0.000014032 0.000005049 7 1 0.015451136 -0.025646026 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037063709 RMS 0.012082807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068477538 RMS 0.016724093 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 8 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-05 DEPred=-1.58D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 3.1674D-01 1.0410D-01 Trust test= 1.01D+00 RLast= 3.47D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01451 0.02387 0.05514 0.09488 0.09791 Eigenvalues --- 0.12621 0.16000 0.16000 0.16543 0.16944 Eigenvalues --- 0.17284 0.28864 0.44404 0.465901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.88920971D-07 EMin= 1.45112211D-02 Quartic linear search produced a step of 0.00553. Iteration 1 RMS(Cart)= 0.00048227 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.92D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92905 0.00003 -0.00000 -0.00001 -0.00001 1.92903 R2 1.92905 0.00003 -0.00000 -0.00001 -0.00001 1.92903 R3 3.37434 0.00014 -0.00007 0.00019 0.00013 3.37447 R4 2.82022 -0.00000 0.00000 0.00000 0.00001 2.82023 R5 2.82022 -0.00000 0.00000 0.00000 0.00001 2.82023 R6 2.86510 -0.00000 -0.00000 -0.00003 -0.00003 2.86507 A1 1.87489 0.00001 0.00002 0.00059 0.00062 1.87550 A2 1.95670 0.00002 0.00007 0.00069 0.00075 1.95745 A3 1.95670 0.00002 0.00007 0.00069 0.00075 1.95745 A4 1.96520 -0.00622 -0.00000 0.00008 0.00007 1.96527 A5 1.96520 -0.00622 -0.00000 0.00008 0.00007 1.96527 A6 1.56765 0.06848 0.00000 0.00000 0.00000 1.56765 A7 1.94017 -0.00396 -0.00000 0.00008 0.00008 1.94024 A8 1.99954 -0.02055 0.00001 -0.00013 -0.00012 1.99942 A9 1.99954 -0.02055 0.00001 -0.00013 -0.00012 1.99942 D1 0.98118 0.00783 -0.00005 -0.00100 -0.00105 0.98012 D2 -3.09170 -0.00787 -0.00007 -0.00075 -0.00082 -3.09253 D3 -1.05526 -0.00002 -0.00006 -0.00088 -0.00094 -1.05620 D4 3.09170 0.00787 0.00007 0.00075 0.00082 3.09253 D5 -0.98118 -0.00783 0.00005 0.00100 0.00105 -0.98012 D6 1.05526 0.00002 0.00006 0.00088 0.00094 1.05620 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-1.005130D-07 Optimization completed. ===> 5337 ~ 5481 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044969 1.178882 -0.000000 2 1 0 0.408413 1.574837 0.824083 3 1 0 0.408413 1.574837 -0.824083 4 14 0 -0.044969 -0.601093 0.000000 5 1 0 -0.671258 -1.168654 1.230479 6 1 0 -0.671258 -1.168654 -1.230479 7 1 0 1.470042 -0.649234 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.7813482 12.2562823 11.9547315 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.7514514841 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.7412519118 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.31D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000705 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.89D-04 Max=3.07D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.84D-05 Max=8.80D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.70D-05 Max=3.69D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-05 Max=1.42D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.77D-06 Max=3.37D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.97D-07 Max=5.43D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.64D-07 Max=2.15D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.95D-08 Max=6.34D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=1.01D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.30D-09 Max=1.12D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 1.34D-04 DF= -9.66D-13 DXR= 1.34D-04 DFR= 1.79D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.08D-07 Max=6.39D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.39D-07 Max=4.30D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.36D-07 Max=1.03D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.07D-08 Max=3.24D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.37D-09 Max=8.11D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.34D-09 Max=1.26D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.75D-10 Max=3.10D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=9.12D-11 Max=7.17D-10 NDo= 1 Linear equations converged to 1.638D-10 1.638D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.075552290 a.u. after 3 cycles Convg = 0.1570D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.019979992 0.012126935 0.000000000 2 1 0.000013370 0.000028955 -0.000036412 3 1 0.000013370 0.000028955 0.000036412 4 14 -0.034907056 0.010994100 -0.000000000 5 1 -0.000012837 -0.000013383 -0.000005659 6 1 -0.000012837 -0.000013383 0.000005659 7 1 0.014925998 -0.023152179 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034907056 RMS 0.011221683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062547914 RMS 0.015328983 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 9 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-05 DEPred=-1.40D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 3.1674D-01 1.0563D-01 Trust test= 1.01D+00 RLast= 3.52D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01337 0.02387 0.05530 0.09230 0.09709 Eigenvalues --- 0.12765 0.16000 0.16000 0.16528 0.16944 Eigenvalues --- 0.17272 0.30748 0.44404 0.465451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.94936129D-07 EMin= 1.33650771D-02 Quartic linear search produced a step of 0.01138. Iteration 1 RMS(Cart)= 0.00050188 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000120 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.86D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92849 0.00002 -0.00001 -0.00001 -0.00002 1.92847 R2 1.92849 0.00002 -0.00001 -0.00001 -0.00002 1.92847 R3 3.36367 0.00015 -0.00012 0.00021 0.00009 3.36375 R4 2.82098 -0.00000 0.00001 -0.00000 0.00001 2.82098 R5 2.82098 -0.00000 0.00001 -0.00000 0.00001 2.82098 R6 2.86440 -0.00000 -0.00001 -0.00003 -0.00004 2.86437 A1 1.87986 0.00001 0.00005 0.00059 0.00064 1.88050 A2 1.96925 0.00002 0.00013 0.00065 0.00078 1.97004 A3 1.96925 0.00002 0.00013 0.00065 0.00078 1.97004 A4 1.96081 -0.00620 -0.00001 0.00007 0.00006 1.96087 A5 1.96081 -0.00620 -0.00001 0.00007 0.00006 1.96087 A6 1.60256 0.06255 0.00000 0.00000 0.00000 1.60256 A7 1.93785 -0.00338 -0.00001 0.00011 0.00011 1.93796 A8 1.99024 -0.01899 0.00002 -0.00014 -0.00012 1.99012 A9 1.99024 -0.01899 0.00002 -0.00014 -0.00012 1.99012 D1 0.97378 0.00727 -0.00012 -0.00103 -0.00115 0.97263 D2 -3.10943 -0.00731 -0.00015 -0.00076 -0.00090 -3.11033 D3 -1.06783 -0.00002 -0.00013 -0.00089 -0.00102 -1.06885 D4 3.10943 0.00731 0.00015 0.00076 0.00090 3.11033 D5 -0.97378 -0.00727 0.00012 0.00103 0.00115 -0.97263 D6 1.06783 0.00002 0.00013 0.00089 0.00102 1.06885 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000502 0.001200 YES Predicted change in Energy=-1.013970D-07 Optimization completed. ===> 5727 ~ 5871 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.043233 1.176207 -0.000000 2 1 0 0.396952 1.583604 0.825309 3 1 0 0.396952 1.583604 -0.825309 4 14 0 -0.043233 -0.598690 0.000000 5 1 0 -0.677331 -1.159681 1.229983 6 1 0 -0.677331 -1.159681 -1.229983 7 1 0 1.468647 -0.699639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.7704846 12.2854342 11.9819182 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.8045272408 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.7943521549 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.29D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000713 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.81D-04 Max=2.95D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.09D-05 Max=8.16D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.46D-05 Max=3.84D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.25D-05 Max=1.38D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.74D-06 Max=3.38D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.76D-07 Max=5.30D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.51D-07 Max=2.02D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.75D-08 Max=6.21D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.08D-08 Max=8.92D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.22D-09 Max=1.06D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 1.26D-04 DF= -7.96D-13 DXR= 1.25D-04 DFR= 1.52D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.69D-07 Max=6.04D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.22D-07 Max=4.15D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.32D-07 Max=1.01D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.04D-08 Max=3.37D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.02D-09 Max=7.25D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.21D-09 Max=1.09D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.26D-10 Max=2.75D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=8.29D-11 Max=6.84D-10 NDo= 1 Linear equations converged to 1.552D-10 1.552D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.078187541 a.u. after 3 cycles Convg = 0.1441D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.018341294 0.011030970 0.000000000 2 1 0.000014314 0.000026449 -0.000035956 3 1 0.000014314 0.000026449 0.000035956 4 14 -0.032618107 0.009678662 -0.000000000 5 1 -0.000012332 -0.000013635 -0.000004886 6 1 -0.000012332 -0.000013635 0.000004886 7 1 0.014272850 -0.020735261 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.032618107 RMS 0.010349542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056779685 RMS 0.013958739 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 10 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.25D-05 DEPred=-1.24D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 3.1674D-01 1.0619D-01 Trust test= 1.01D+00 RLast= 3.54D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01226 0.02387 0.05550 0.08981 0.09613 Eigenvalues --- 0.12909 0.16000 0.16000 0.16510 0.16944 Eigenvalues --- 0.17263 0.32716 0.44404 0.464971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.83008896D-07 EMin= 1.22565442D-02 Quartic linear search produced a step of 0.01664. Iteration 1 RMS(Cart)= 0.00050113 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.21D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92796 0.00002 -0.00001 -0.00001 -0.00002 1.92794 R2 1.92796 0.00002 -0.00001 -0.00001 -0.00002 1.92794 R3 3.35407 0.00014 -0.00016 0.00020 0.00003 3.35410 R4 2.82174 -0.00000 0.00001 -0.00000 0.00001 2.82175 R5 2.82174 -0.00000 0.00001 -0.00000 0.00001 2.82175 R6 2.86340 -0.00000 -0.00002 -0.00001 -0.00003 2.86337 A1 1.88471 0.00001 0.00007 0.00056 0.00063 1.88533 A2 1.98157 0.00002 0.00019 0.00059 0.00078 1.98235 A3 1.98157 0.00002 0.00019 0.00059 0.00078 1.98235 A4 1.95594 -0.00610 -0.00002 0.00010 0.00008 1.95602 A5 1.95594 -0.00610 -0.00002 0.00010 0.00008 1.95602 A6 1.63747 0.05678 0.00000 0.00000 0.00000 1.63747 A7 1.93589 -0.00286 -0.00001 0.00010 0.00010 1.93599 A8 1.98088 -0.01740 0.00002 -0.00016 -0.00013 1.98074 A9 1.98088 -0.01740 0.00002 -0.00016 -0.00013 1.98074 D1 0.96597 0.00668 -0.00018 -0.00101 -0.00119 0.96478 D2 -3.12761 -0.00672 -0.00022 -0.00072 -0.00094 -3.12856 D3 -1.08082 -0.00002 -0.00020 -0.00087 -0.00107 -1.08189 D4 3.12761 0.00672 0.00022 0.00072 0.00094 3.12856 D5 -0.96597 -0.00668 0.00018 0.00101 0.00119 -0.96478 D6 1.08082 0.00002 0.00020 0.00087 0.00107 1.08189 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-9.680887D-08 Optimization completed. ===> 6117 ~ 6261 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.041417 1.173882 -0.000000 2 1 0 0.385589 1.592171 0.826464 3 1 0 0.385589 1.592171 -0.826464 4 14 0 -0.041417 -0.596484 0.000000 5 1 0 -0.683420 -1.150331 1.229615 6 1 0 -0.683420 -1.150331 -1.229615 7 1 0 1.465412 -0.750073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.7989102 12.3096790 12.0028510 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.8504058517 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.8402550396 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.28D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000703 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.69D-04 Max=2.80D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.28D-05 Max=7.46D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.14D-05 Max=3.90D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.19D-05 Max=1.32D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.64D-06 Max=3.29D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.40D-07 Max=5.01D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.34D-07 Max=1.86D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.41D-08 Max=5.90D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.71D-09 Max=7.76D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.14D-09 Max=9.80D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 1.18D-04 DF= -6.25D-13 DXR= 1.18D-04 DFR= 1.28D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.13D-07 Max=5.50D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.90D-07 Max=3.84D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.24D-07 Max=9.54D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.84D-08 Max=3.32D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.36D-09 Max=6.47D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-09 Max=9.47D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.72D-10 Max=2.29D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=7.17D-11 Max=6.17D-10 NDo= 1 Linear equations converged to 1.415D-10 1.415D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.080584957 a.u. after 3 cycles Convg = 0.1265D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.016702317 0.009941564 0.000000000 2 1 0.000015063 0.000023180 -0.000033506 3 1 0.000015063 0.000023180 0.000033506 4 14 -0.030199351 0.008433734 -0.000000000 5 1 -0.000011684 -0.000014385 -0.000003475 6 1 -0.000011684 -0.000014385 0.000003475 7 1 0.013490277 -0.018392887 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030199351 RMS 0.009464775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051143538 RMS 0.012608397 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 11 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-05 DEPred=-1.06D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 3.1674D-01 1.0454D-01 Trust test= 1.02D+00 RLast= 3.48D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01127 0.02387 0.05574 0.08743 0.09505 Eigenvalues --- 0.13047 0.16000 0.16000 0.16493 0.16944 Eigenvalues --- 0.17257 0.34635 0.44404 0.464461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.44239818D-07 EMin= 1.12711931D-02 Quartic linear search produced a step of 0.01829. Iteration 1 RMS(Cart)= 0.00045241 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000159 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.17D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92747 0.00002 -0.00001 -0.00000 -0.00001 1.92745 R2 1.92747 0.00002 -0.00001 -0.00000 -0.00001 1.92745 R3 3.34551 0.00013 -0.00016 0.00016 0.00000 3.34551 R4 2.82251 -0.00000 0.00001 -0.00000 0.00001 2.82252 R5 2.82251 -0.00000 0.00001 -0.00000 0.00001 2.82252 R6 2.86225 0.00000 -0.00002 0.00000 -0.00002 2.86223 A1 1.88926 0.00001 0.00007 0.00049 0.00056 1.88982 A2 1.99336 0.00001 0.00020 0.00050 0.00070 1.99406 A3 1.99336 0.00001 0.00020 0.00050 0.00070 1.99406 A4 1.95068 -0.00591 -0.00003 0.00011 0.00009 1.95077 A5 1.95068 -0.00591 -0.00003 0.00011 0.00009 1.95077 A6 1.67237 0.05114 0.00000 0.00000 0.00000 1.67237 A7 1.93423 -0.00239 -0.00000 0.00008 0.00008 1.93430 A8 1.97145 -0.01579 0.00003 -0.00016 -0.00013 1.97132 A9 1.97145 -0.01579 0.00003 -0.00016 -0.00013 1.97132 D1 0.95808 0.00608 -0.00020 -0.00092 -0.00112 0.95696 D2 3.13730 -0.00611 -0.00024 -0.00064 -0.00088 3.13642 D3 -1.09391 -0.00002 -0.00022 -0.00078 -0.00100 -1.09491 D4 -3.13730 0.00611 0.00024 0.00064 0.00088 -3.13642 D5 -0.95808 -0.00608 0.00020 0.00092 0.00112 -0.95696 D6 1.09391 0.00002 0.00022 0.00078 0.00100 1.09491 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000452 0.001200 YES Predicted change in Energy=-7.801007D-08 Optimization completed. ===> 6507 ~ 6651 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.039547 1.171885 0.000000 2 1 0 0.374544 1.600371 0.827528 3 1 0 0.374544 1.600371 -0.827528 4 14 0 -0.039547 -0.594438 -0.000000 5 1 0 -0.689475 -1.140687 1.229345 6 1 0 -0.689475 -1.140687 -1.229345 7 1 0 1.460354 -0.800432 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.8664265 12.3297365 12.0183356 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.8901860341 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.8800587987 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.27D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000690 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.55D-04 Max=2.64D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.56D-05 Max=6.80D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.81D-05 Max=3.91D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.12D-05 Max=1.24D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.49D-06 Max=3.14D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.99D-07 Max=4.66D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.17D-07 Max=1.71D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=6.02D-08 Max=5.49D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.65D-09 Max=6.76D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.07D-09 Max=8.90D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 1.12D-04 DF= -5.12D-13 DXR= 1.12D-04 DFR= 1.14D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.58D-07 Max=4.93D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.55D-07 Max=3.48D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.15D-07 Max=8.79D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.58D-08 Max=3.20D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.65D-09 Max=5.91D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.14D-10 Max=8.36D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.22D-10 Max=1.91D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=6.05D-11 Max=5.39D-10 NDo= 1 Linear equations converged to 1.273D-10 1.273D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.082746810 a.u. after 3 cycles Convg = 0.1085D-09 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.015064439 0.008874704 0.000000000 2 1 0.000015808 0.000019035 -0.000029806 3 1 0.000015808 0.000019035 0.000029806 4 14 -0.027674006 0.007259147 -0.000000000 5 1 -0.000011122 -0.000012932 -0.000002983 6 1 -0.000011122 -0.000012932 0.000002983 7 1 0.012600195 -0.016146059 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027674006 RMS 0.008573790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045669820 RMS 0.011287492 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 12 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.24D-06 DEPred=-9.09D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 3.1674D-01 1.0202D-01 Trust test= 1.02D+00 RLast= 3.40D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01041 0.02387 0.05599 0.08509 0.09385 Eigenvalues --- 0.13180 0.16000 0.16000 0.16477 0.16944 Eigenvalues --- 0.17254 0.36507 0.44404 0.463971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.11952976D-07 EMin= 1.04126003D-02 Quartic linear search produced a step of 0.01859. Iteration 1 RMS(Cart)= 0.00040030 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.65D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92703 0.00002 -0.00001 -0.00000 -0.00001 1.92702 R2 1.92703 0.00002 -0.00001 -0.00000 -0.00001 1.92702 R3 3.33787 0.00012 -0.00014 0.00014 -0.00000 3.33786 R4 2.82328 -0.00000 0.00001 -0.00001 0.00001 2.82329 R5 2.82328 -0.00000 0.00001 -0.00001 0.00001 2.82329 R6 2.86101 0.00000 -0.00002 0.00001 -0.00002 2.86099 A1 1.89345 0.00001 0.00007 0.00043 0.00050 1.89395 A2 2.00445 0.00001 0.00019 0.00041 0.00060 2.00506 A3 2.00445 0.00001 0.00019 0.00041 0.00060 2.00506 A4 1.94510 -0.00564 -0.00003 0.00009 0.00007 1.94517 A5 1.94510 -0.00564 -0.00003 0.00009 0.00007 1.94517 A6 1.70728 0.04567 0.00000 0.00000 0.00000 1.70728 A7 1.93280 -0.00197 -0.00000 0.00009 0.00009 1.93289 A8 1.96192 -0.01418 0.00003 -0.00014 -0.00012 1.96180 A9 1.96192 -0.01418 0.00003 -0.00014 -0.00012 1.96180 D1 0.95029 0.00546 -0.00020 -0.00082 -0.00102 0.94927 D2 3.11923 -0.00550 -0.00024 -0.00057 -0.00081 3.11842 D3 -1.10683 -0.00002 -0.00022 -0.00070 -0.00092 -1.10775 D4 -3.11923 0.00550 0.00024 0.00057 0.00081 -3.11842 D5 -0.95029 -0.00546 0.00020 0.00082 0.00102 -0.94927 D6 1.10683 0.00002 0.00022 0.00070 0.00092 1.10775 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-6.138005D-08 Optimization completed. ===> 6897 ~ 7041 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.037645 1.170215 0.000000 2 1 0 0.364029 1.608085 0.828490 3 1 0 0.364029 1.608085 -0.828490 4 14 0 -0.037645 -0.592541 -0.000000 5 1 0 -0.695489 -1.130731 1.229183 6 1 0 -0.695489 -1.130731 -1.229183 7 1 0 1.453473 -0.850638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 64.9708473 12.3459229 12.0287497 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.9241583679 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9140536173 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.26D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000663 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.39D-04 Max=2.46D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.83D-05 Max=6.13D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.44D-05 Max=3.85D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.05D-05 Max=1.16D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.30D-06 Max=2.94D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.52D-07 Max=4.26D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.98D-07 Max=1.55D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.57D-08 Max=4.99D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.63D-09 Max=5.88D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=9.87D-10 Max=7.85D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 1.06D-04 DF= -5.12D-13 DXR= 1.06D-04 DFR= 1.28D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.96D-07 Max=4.29D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.13D-07 Max=3.04D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.03D-07 Max=7.88D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.23D-08 Max=2.96D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.80D-09 Max=5.19D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.74D-10 Max=7.15D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.74D-10 Max=1.57D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=4.90D-11 Max=4.47D-10 NDo= 1 Linear equations converged to 1.112D-10 1.112D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.084676966 a.u. after 3 cycles Convg = 0.8966D-10 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.013439450 0.007823887 0.000000000 2 1 0.000013562 0.000014235 -0.000026364 3 1 0.000013562 0.000014235 0.000026364 4 14 -0.025056700 0.006170786 -0.000000000 5 1 -0.000009460 -0.000011530 -0.000002217 6 1 -0.000009460 -0.000011530 0.000002217 7 1 0.011609047 -0.014000083 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025056700 RMS 0.007679669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040350464 RMS 0.009995426 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 13 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.72D-06 DEPred=-7.65D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 3.1674D-01 9.7962D-02 Trust test= 1.01D+00 RLast= 3.27D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00969 0.02387 0.05628 0.08289 0.09254 Eigenvalues --- 0.13304 0.16000 0.16000 0.16461 0.16944 Eigenvalues --- 0.17253 0.38251 0.44404 0.463461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.03952752D-08 EMin= 9.69181240D-03 Quartic linear search produced a step of 0.01709. Iteration 1 RMS(Cart)= 0.00033662 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.63D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92666 0.00002 -0.00001 -0.00000 -0.00001 1.92665 R2 1.92666 0.00002 -0.00001 -0.00000 -0.00001 1.92665 R3 3.33113 0.00011 -0.00012 0.00010 -0.00002 3.33111 R4 2.82405 -0.00000 0.00001 -0.00001 0.00001 2.82406 R5 2.82405 -0.00000 0.00001 -0.00001 0.00001 2.82406 R6 2.85970 0.00000 -0.00002 0.00001 -0.00001 2.85969 A1 1.89723 0.00001 0.00006 0.00037 0.00042 1.89765 A2 2.01471 0.00000 0.00016 0.00033 0.00050 2.01520 A3 2.01471 0.00000 0.00016 0.00033 0.00050 2.01520 A4 1.93921 -0.00530 -0.00002 0.00010 0.00008 1.93928 A5 1.93921 -0.00530 -0.00002 0.00010 0.00008 1.93928 A6 1.74219 0.04035 0.00000 0.00000 0.00000 1.74219 A7 1.93163 -0.00160 0.00000 0.00007 0.00007 1.93171 A8 1.95231 -0.01258 0.00002 -0.00014 -0.00012 1.95220 A9 1.95231 -0.01258 0.00002 -0.00014 -0.00012 1.95220 D1 0.94284 0.00484 -0.00018 -0.00072 -0.00090 0.94194 D2 3.10163 -0.00487 -0.00021 -0.00048 -0.00069 3.10093 D3 -1.11936 -0.00001 -0.00020 -0.00060 -0.00080 -1.12016 D4 -3.10163 0.00487 0.00021 0.00048 0.00069 -3.10093 D5 -0.94284 -0.00484 0.00018 0.00072 0.00090 -0.94194 D6 1.11936 0.00001 0.00020 0.00060 0.00080 1.12016 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-4.438402D-08 Optimization completed. ===> 7287 ~ 7431 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.035746 1.168886 0.000000 2 1 0 0.354425 1.615121 0.829328 3 1 0 0.354425 1.615121 -0.829328 4 14 0 -0.035746 -0.590778 -0.000000 5 1 0 -0.701488 -1.120464 1.229113 6 1 0 -0.701488 -1.120464 -1.229113 7 1 0 1.444789 -0.900618 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.1081583 12.3584405 12.0345211 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.9523530089 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9422692891 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.25D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000609 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.17D-04 Max=2.22D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=6.00D-05 Max=5.37D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.98D-05 Max=3.66D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.48D-06 Max=1.05D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.02D-06 Max=2.66D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.92D-07 Max=3.77D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.76D-07 Max=1.37D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.00D-08 Max=4.39D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.58D-09 Max=5.02D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=8.91D-10 Max=6.61D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 9.77D-05 DF= -2.84D-13 DXR= 9.77D-05 DFR= 8.47D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.23D-07 Max=3.50D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.60D-07 Max=2.48D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.63D-08 Max=6.74D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.73D-08 Max=2.56D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.69D-09 Max=4.25D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.22D-10 Max=5.80D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.29D-10 Max=1.20D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.72D-11 Max=3.42D-10 NDo= 1 Linear equations converged to 9.123D-11 9.123D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.086378269 a.u. after 3 cycles Convg = 0.6935D-10 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.011829741 0.006780968 0.000000000 2 1 0.000009108 0.000009771 -0.000022062 3 1 0.000009108 0.000009771 0.000022062 4 14 -0.022346773 0.005169131 -0.000000000 5 1 -0.000007154 -0.000011070 -0.000001091 6 1 -0.000007154 -0.000011070 0.000001091 7 1 0.010513124 -0.011947501 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022346773 RMS 0.006779847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035149687 RMS 0.008724725 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 14 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.24D-06 DEPred=-6.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 3.1674D-01 9.0968D-02 Trust test= 1.00D+00 RLast= 3.03D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00916 0.02387 0.05660 0.08095 0.09112 Eigenvalues --- 0.13412 0.16000 0.16000 0.16448 0.16944 Eigenvalues --- 0.17254 0.39642 0.44404 0.462931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.35619914D-08 EMin= 9.15724940D-03 Quartic linear search produced a step of 0.01116. Iteration 1 RMS(Cart)= 0.00023729 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.45D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92636 0.00001 -0.00000 0.00001 0.00001 1.92636 R2 1.92636 0.00001 -0.00000 0.00001 0.00001 1.92636 R3 3.32528 0.00008 -0.00007 0.00003 -0.00004 3.32525 R4 2.82481 -0.00000 0.00001 -0.00000 0.00001 2.82481 R5 2.82481 -0.00000 0.00001 -0.00000 0.00001 2.82481 R6 2.85841 0.00000 -0.00001 0.00001 -0.00000 2.85841 A1 1.90049 0.00001 0.00003 0.00027 0.00030 1.90079 A2 2.02389 0.00000 0.00010 0.00024 0.00034 2.02423 A3 2.02389 0.00000 0.00010 0.00024 0.00034 2.02423 A4 1.93301 -0.00489 -0.00002 0.00012 0.00010 1.93312 A5 1.93301 -0.00489 -0.00002 0.00012 0.00010 1.93312 A6 1.77709 0.03515 0.00000 0.00000 0.00000 1.77709 A7 1.93069 -0.00128 0.00000 0.00003 0.00003 1.93073 A8 1.94264 -0.01100 0.00001 -0.00014 -0.00012 1.94252 A9 1.94264 -0.01100 0.00001 -0.00014 -0.00012 1.94252 D1 0.93615 0.00423 -0.00011 -0.00056 -0.00067 0.93548 D2 3.08493 -0.00425 -0.00013 -0.00035 -0.00048 3.08445 D3 -1.13105 -0.00001 -0.00012 -0.00045 -0.00057 -1.13163 D4 -3.08493 0.00425 0.00013 0.00035 0.00048 -3.08445 D5 -0.93615 -0.00423 0.00011 0.00056 0.00067 -0.93548 D6 1.13105 0.00001 0.00012 0.00045 0.00057 1.13163 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000486 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.470694D-08 Optimization completed. ===> 7677 ~ 7821 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.033877 1.167874 -0.000000 2 1 0 0.346021 1.621363 0.830026 3 1 0 0.346021 1.621363 -0.830026 4 14 0 -0.033877 -0.589118 0.000000 5 1 0 -0.707468 -1.109952 1.229102 6 1 0 -0.707468 -1.109952 -1.229102 7 1 0 1.434317 -0.950285 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.2770332 12.3678988 12.0364206 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.9756780968 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9656137178 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1459. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.25D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000543 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=1.92D-04 Max=1.96D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.19D-05 Max=4.64D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.50D-05 Max=3.41D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.44D-06 Max=9.33D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.70D-06 Max=2.34D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.27D-07 Max=3.80D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.54D-07 Max=1.20D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.39D-08 Max=4.17D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.61D-09 Max=4.26D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=7.89D-10 Max=5.48D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 8.96D-05 DF= -2.27D-13 DXR= 8.96D-05 DFR= 8.49D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.51D-07 Max=2.73D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.06D-07 Max=2.06D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.92D-08 Max=5.49D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.20D-08 Max=2.10D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.55D-09 Max=3.29D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.83D-10 Max=4.54D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.10D-11 Max=8.65D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.70D-11 Max=2.44D-10 NDo= 1 Linear equations converged to 7.152D-11 7.152D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.087853419 a.u. after 3 cycles Convg = 0.5091D-10 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1459. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.010228161 0.005763225 0.000000000 2 1 0.000004891 0.000005680 -0.000016592 3 1 0.000004891 0.000005680 0.000016592 4 14 -0.019553888 0.004240928 -0.000000000 5 1 -0.000005321 -0.000008666 -0.000000889 6 1 -0.000005321 -0.000008666 0.000000889 7 1 0.009326587 -0.009998182 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019553888 RMS 0.005876182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030078127 RMS 0.007479434 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 15 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.95D-06 DEPred=-4.95D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 3.1674D-01 8.2339D-02 Trust test= 9.99D-01 RLast= 2.74D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00883 0.02387 0.05693 0.07915 0.08960 Eigenvalues --- 0.13499 0.16000 0.16000 0.16436 0.16944 Eigenvalues --- 0.17255 0.40603 0.44404 0.462441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.76714172D-08 EMin= 8.82859485D-03 Quartic linear search produced a step of 0.00342. Iteration 1 RMS(Cart)= 0.00013525 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.81D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92615 0.00001 -0.00000 0.00001 0.00001 1.92616 R2 1.92615 0.00001 -0.00000 0.00001 0.00001 1.92616 R3 3.32024 0.00005 -0.00002 -0.00001 -0.00002 3.32021 R4 2.82556 -0.00000 0.00000 0.00000 0.00000 2.82556 R5 2.82556 -0.00000 0.00000 0.00000 0.00000 2.82556 R6 2.85720 0.00000 -0.00000 -0.00000 -0.00000 2.85719 A1 1.90315 0.00001 0.00001 0.00017 0.00018 1.90333 A2 2.03187 -0.00000 0.00003 0.00014 0.00017 2.03204 A3 2.03187 -0.00000 0.00003 0.00014 0.00017 2.03204 A4 1.92659 -0.00441 -0.00001 0.00009 0.00009 1.92668 A5 1.92659 -0.00441 -0.00001 0.00009 0.00009 1.92668 A6 1.81200 0.03008 0.00000 0.00000 0.00000 1.81200 A7 1.92990 -0.00099 0.00000 0.00003 0.00003 1.92993 A8 1.93291 -0.00943 0.00000 -0.00011 -0.00010 1.93280 A9 1.93291 -0.00943 0.00000 -0.00011 -0.00010 1.93280 D1 0.93057 0.00361 -0.00003 -0.00037 -0.00040 0.93017 D2 3.06949 -0.00363 -0.00004 -0.00021 -0.00024 3.06925 D3 -1.14156 -0.00001 -0.00003 -0.00029 -0.00032 -1.14189 D4 -3.06949 0.00363 0.00004 0.00021 0.00024 -3.06925 D5 -0.93057 -0.00361 0.00003 0.00037 0.00040 -0.93017 D6 1.14156 0.00001 0.00003 0.00029 0.00032 1.14189 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.102708D-08 Optimization completed. ===> 8067 ~ 8211 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.032052 1.167157 -0.000000 2 1 0 0.338955 1.626798 0.830584 3 1 0 0.338955 1.626798 -0.830584 4 14 0 -0.032052 -0.587555 0.000000 5 1 0 -0.713438 -1.099179 1.229151 6 1 0 -0.713438 -1.099179 -1.229151 7 1 0 1.422061 -0.999575 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.4759361 12.3746499 12.0348622 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.9945825587 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9845357318 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1459. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.25D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000471 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=1.67D-04 Max=1.70D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.42D-05 Max=3.95D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.02D-05 Max=3.13D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.40D-06 Max=8.20D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.36D-06 Max=2.02D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.63D-07 Max=3.04D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.32D-07 Max=1.04D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.80D-08 Max=3.83D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.74D-09 Max=3.58D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=6.89D-10 Max=4.61D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 8.12D-05 DF= -2.27D-13 DXR= 8.12D-05 DFR= 1.11D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.88D-07 Max=2.04D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.57D-07 Max=1.64D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.32D-08 Max=4.27D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-08 Max=1.64D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.50D-09 Max=2.42D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.64D-10 Max=3.45D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.23D-11 Max=5.93D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.86D-11 Max=1.69D-10 NDo= 1 Linear equations converged to 5.372D-11 5.372D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.089106514 a.u. after 3 cycles Convg = 0.3539D-10 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1459. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.008638211 0.004775009 0.000000000 2 1 -0.000000106 0.000002213 -0.000011696 3 1 -0.000000106 0.000002213 0.000011696 4 14 -0.016694430 0.003393258 -0.000000000 5 1 -0.000003422 -0.000005741 -0.000001063 6 1 -0.000003422 -0.000005741 0.000001063 7 1 0.008063275 -0.008161212 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016694430 RMS 0.004972590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025145440 RMS 0.006262948 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 16 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.85D-06 DEPred=-3.89D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 3.1674D-01 7.2752D-02 Trust test= 9.88D-01 RLast= 2.43D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00869 0.02387 0.05727 0.07749 0.08798 Eigenvalues --- 0.13560 0.16000 0.16000 0.16425 0.16944 Eigenvalues --- 0.17251 0.41101 0.44404 0.462001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.68649334D-03 Quartic linear search produced a step of -0.00411. Iteration 1 RMS(Cart)= 0.00006394 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.29D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92602 0.00001 0.00000 0.00002 0.00002 1.92604 R2 1.92602 0.00001 0.00000 0.00002 0.00002 1.92604 R3 3.31593 0.00002 0.00002 -0.00003 -0.00001 3.31591 R4 2.82630 -0.00000 -0.00000 0.00000 0.00000 2.82630 R5 2.82630 -0.00000 -0.00000 0.00000 0.00000 2.82630 R6 2.85606 -0.00000 0.00000 -0.00001 -0.00001 2.85605 A1 1.90522 0.00001 -0.00001 0.00009 0.00008 1.90530 A2 2.03866 -0.00000 -0.00003 0.00007 0.00004 2.03870 A3 2.03866 -0.00000 -0.00003 0.00007 0.00004 2.03870 A4 1.91993 -0.00388 0.00001 0.00007 0.00008 1.92000 A5 1.91993 -0.00388 0.00001 0.00007 0.00008 1.92000 A6 1.84691 0.02515 -0.00000 0.00000 0.00000 1.84691 A7 1.92926 -0.00075 -0.00000 0.00003 0.00003 1.92928 A8 1.92312 -0.00789 -0.00001 -0.00008 -0.00009 1.92303 A9 1.92312 -0.00789 -0.00001 -0.00008 -0.00009 1.92303 D1 0.92627 0.00301 0.00003 -0.00021 -0.00017 0.92610 D2 3.05550 -0.00302 0.00004 -0.00008 -0.00004 3.05546 D3 -1.15070 -0.00000 0.00004 -0.00015 -0.00011 -1.15081 D4 -3.05550 0.00302 -0.00004 0.00008 0.00004 -3.05546 D5 -0.92627 -0.00301 -0.00003 0.00021 0.00017 -0.92610 D6 1.15070 0.00000 -0.00004 0.00015 0.00011 1.15081 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-4.832170D-09 Optimization completed. ===> 8457 ~ 8601 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.030284 1.166731 0.000000 2 1 0 0.333395 1.631404 0.831001 3 1 0 0.333395 1.631404 -0.831001 4 14 0 -0.030284 -0.586091 -0.000000 5 1 0 -0.719428 -1.088109 1.229259 6 1 0 -0.719428 -1.088109 -1.229259 7 1 0 1.408034 -1.048438 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.7020054 12.3787473 12.0300177 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0089420970 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9989110031 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1459. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.25D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000381 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=1.40D-04 Max=1.43D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.59D-05 Max=3.21D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.49D-05 Max=2.76D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.28D-06 Max=6.99D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.99D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.93D-07 Max=2.31D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.11D-07 Max=8.79D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.17D-08 Max=3.34D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.88D-09 Max=3.07D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=5.83D-10 Max=3.59D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 7.02D-05 DF= -1.14D-13 DXR= 7.02D-05 DFR= 7.88D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.29D-07 Max=1.40D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.09D-07 Max=1.17D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-08 Max=3.04D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.21D-08 Max=1.16D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.47D-09 Max=1.62D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.56D-10 Max=2.49D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.06D-11 Max=3.78D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.21D-11 Max=1.14D-10 NDo= 1 Linear equations converged to 3.702D-11 3.702D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.090141545 a.u. after 3 cycles Convg = 0.2284D-10 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1459. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.007064967 0.003807654 0.000000000 2 1 -0.000006376 0.000000530 -0.000007764 3 1 -0.000006376 0.000000530 0.000007764 4 14 -0.013775100 0.002633064 -0.000000000 5 1 -0.000001195 -0.000005011 -0.000000966 6 1 -0.000001195 -0.000005011 0.000000966 7 1 0.006725276 -0.006431755 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013775100 RMS 0.004069020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020330253 RMS 0.005070829 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 17 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.97D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 3.1674D-01 6.1471D-02 Trust test= 9.82D-01 RLast= 2.05D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00871 0.02387 0.05767 0.07646 0.08627 Eigenvalues --- 0.13581 0.16000 0.16000 0.16415 0.16944 Eigenvalues --- 0.17241 0.40893 0.44404 0.461601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.70961990D-03 Quartic linear search produced a step of -0.01078. Iteration 1 RMS(Cart)= 0.00007348 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.32D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92599 0.00001 0.00000 0.00003 0.00003 1.92602 R2 1.92599 0.00001 0.00000 0.00003 0.00003 1.92602 R3 3.31235 -0.00001 0.00004 -0.00009 -0.00005 3.31230 R4 2.82703 0.00000 -0.00001 0.00001 0.00000 2.82703 R5 2.82703 0.00000 -0.00001 0.00001 0.00000 2.82703 R6 2.85500 -0.00000 0.00001 -0.00002 -0.00000 2.85500 A1 1.90668 0.00000 -0.00001 -0.00000 -0.00001 1.90667 A2 2.04421 -0.00000 -0.00006 0.00002 -0.00004 2.04417 A3 2.04421 -0.00000 -0.00006 0.00002 -0.00004 2.04417 A4 1.91301 -0.00328 0.00002 0.00009 0.00011 1.91312 A5 1.91301 -0.00328 0.00002 0.00009 0.00011 1.91312 A6 1.88181 0.02033 -0.00000 0.00000 0.00000 1.88181 A7 1.92876 -0.00055 -0.00000 -0.00001 -0.00001 1.92875 A8 1.91332 -0.00638 -0.00001 -0.00009 -0.00010 1.91322 A9 1.91332 -0.00638 -0.00001 -0.00009 -0.00010 1.91322 D1 0.92349 0.00242 0.00007 -0.00008 -0.00000 0.92348 D2 3.04316 -0.00242 0.00009 0.00003 0.00011 3.04328 D3 -1.15827 0.00000 0.00008 -0.00003 0.00005 -1.15821 D4 -3.04316 0.00242 -0.00009 -0.00003 -0.00011 -3.04328 D5 -0.92349 -0.00242 -0.00007 0.00008 0.00000 -0.92348 D6 1.15827 -0.00000 -0.00008 0.00003 -0.00005 1.15821 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-4.297318D-09 Optimization completed. ===> 8847 ~ 8990 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.028578 1.166554 0.000000 2 1 0 0.329351 1.635230 0.831285 3 1 0 0.329351 1.635230 -0.831285 4 14 0 -0.028578 -0.584710 -0.000000 5 1 0 -0.725416 -1.076800 1.229406 6 1 0 -0.725416 -1.076800 -1.229406 7 1 0 1.392260 -1.096803 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 65.9555410 12.3806889 12.0224283 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0195698732 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 64.0095527511 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1459. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.25D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000288 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=1.12D-04 Max=1.14D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.80D-05 Max=2.49D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.98D-05 Max=2.25D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-06 Max=5.79D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.62D-06 Max=1.32D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.24D-07 Max=1.90D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.19D-08 Max=7.33D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.58D-08 Max=2.71D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=2.56D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Minimum is close to point 2 DX= 5.86D-05 DF= 0.00D+00 DXR= 5.86D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.14D-08 Max=8.84D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.05D-08 Max=7.13D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.46D-08 Max=2.00D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.89D-09 Max=7.19D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.61D-09 Max=1.09D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.70D-10 Max=1.72D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.62D-11 Max=2.35D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-12 Max=7.63D-11 NDo= 1 Linear equations converged to 2.352D-11 2.352D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.090962044 a.u. after 3 cycles Convg = 0.1467D-10 19 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1459. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.005500018 0.002878241 0.000000000 2 1 -0.000010952 0.000000051 -0.000003985 3 1 -0.000010952 0.000000051 0.000003985 4 14 -0.010800925 0.001941794 -0.000000000 5 1 0.000000117 -0.000004054 -0.000001181 6 1 0.000000117 -0.000004054 0.000001181 7 1 0.005322578 -0.004812030 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010800925 RMS 0.003165670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015633015 RMS 0.003904136 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 18 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.20D-06 DEPred=-2.23D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 3.1674D-01 4.9785D-02 Trust test= 9.84D-01 RLast= 1.66D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00889 0.02387 0.05810 0.07613 0.08447 Eigenvalues --- 0.13542 0.16000 0.16000 0.16406 0.16944 Eigenvalues --- 0.17217 0.39955 0.44404 0.461331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.88756999D-03 Quartic linear search produced a step of -0.01376. Iteration 1 RMS(Cart)= 0.00009906 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.73D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92604 0.00001 -0.00000 0.00003 0.00003 1.92607 R2 1.92604 0.00001 -0.00000 0.00003 0.00003 1.92607 R3 3.30941 -0.00003 0.00004 -0.00012 -0.00008 3.30933 R4 2.82776 0.00000 -0.00001 0.00001 0.00000 2.82777 R5 2.82776 0.00000 -0.00001 0.00001 0.00000 2.82777 R6 2.85406 -0.00001 0.00001 -0.00002 -0.00001 2.85405 A1 1.90757 -0.00000 -0.00001 -0.00007 -0.00008 1.90748 A2 2.04861 -0.00000 -0.00006 -0.00002 -0.00008 2.04853 A3 2.04861 -0.00000 -0.00006 -0.00002 -0.00008 2.04853 A4 1.90588 -0.00263 0.00002 0.00009 0.00011 1.90599 A5 1.90588 -0.00263 0.00002 0.00009 0.00011 1.90599 A6 1.91672 0.01563 -0.00000 0.00000 0.00000 1.91672 A7 1.92836 -0.00038 -0.00001 -0.00003 -0.00003 1.92833 A8 1.90349 -0.00490 -0.00002 -0.00008 -0.00009 1.90340 A9 1.90349 -0.00490 -0.00002 -0.00008 -0.00009 1.90340 D1 0.92224 0.00185 0.00007 0.00004 0.00012 0.92235 D2 3.03252 -0.00184 0.00009 0.00012 0.00021 3.03273 D3 -1.16422 0.00000 0.00008 0.00008 0.00016 -1.16405 D4 -3.03252 0.00184 -0.00009 -0.00012 -0.00021 -3.03273 D5 -0.92224 -0.00185 -0.00007 -0.00004 -0.00012 -0.92235 D6 1.16422 -0.00000 -0.00008 -0.00008 -0.00016 1.16405 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-6.254833D-09 Optimization completed. ===> 9236 ~ 9379 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.026921 1.166572 0.000000 2 1 0 0.326641 1.638406 0.831452 3 1 0 0.326641 1.638406 -0.831452 4 14 0 -0.026921 -0.583403 -0.000000 5 1 0 -0.731363 -1.065283 1.229590 6 1 0 -0.731363 -1.065283 -1.229590 7 1 0 1.374777 -1.144610 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.2374691 12.3809232 12.0124869 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0271950914 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 64.0171903144 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.26D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000207 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=8.82D-05 Max=8.88D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.13D-05 Max=1.89D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.54D-05 Max=1.63D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.22D-06 Max=4.73D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.29D-06 Max=1.01D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.64D-07 Max=1.58D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.53D-08 Max=6.11D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.07D-08 Max=2.01D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=2.43D-09 Max=2.07D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Minimum is close to point 2 DX= 4.87D-05 DF= 0.00D+00 DXR= 4.87D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.91D-08 Max=5.32D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.34D-08 Max=3.90D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.53D-08 Max=1.25D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.93D-09 Max=4.52D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.01D-09 Max=7.07D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.09D-10 Max=1.11D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.73D-11 Max=1.48D-10 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=5.40D-12 Max=5.17D-11 NDo= 1 Linear equations converged to 1.424D-11 1.424D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.091572498 a.u. after 3 cycles Convg = 0.9839D-11 19 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.003940526 0.002001594 0.000000000 2 1 -0.000013007 -0.000000363 -0.000000933 3 1 -0.000013007 -0.000000363 0.000000933 4 14 -0.007786307 0.001312553 -0.000000000 5 1 0.000000362 -0.000002036 -0.000001312 6 1 0.000000362 -0.000002036 0.000001312 7 1 0.003871070 -0.003309349 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007786307 RMS 0.002265905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011068312 RMS 0.002767239 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 19 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.66D-06 DEPred=-1.69D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 3.1674D-01 3.9294D-02 Trust test= 9.84D-01 RLast= 1.31D-02 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00919 0.02387 0.05851 0.07605 0.08260 Eigenvalues --- 0.13432 0.16000 0.16000 0.16398 0.16944 Eigenvalues --- 0.17177 0.38653 0.44404 0.461201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.01936789D-08 EMin= 9.18734815D-03 Quartic linear search produced a step of -0.01321. Iteration 1 RMS(Cart)= 0.00010326 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.61D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92617 0.00001 -0.00000 0.00003 0.00003 1.92620 R2 1.92617 0.00001 -0.00000 0.00003 0.00003 1.92620 R3 3.30697 -0.00004 0.00003 -0.00010 -0.00007 3.30691 R4 2.82850 0.00000 -0.00001 0.00001 0.00000 2.82850 R5 2.82850 0.00000 -0.00001 0.00001 0.00000 2.82850 R6 2.85324 -0.00001 0.00001 -0.00003 -0.00002 2.85323 A1 1.90794 -0.00001 -0.00001 -0.00011 -0.00012 1.90782 A2 2.05207 0.00000 -0.00005 -0.00005 -0.00010 2.05197 A3 2.05207 0.00000 -0.00005 -0.00005 -0.00010 2.05197 A4 1.89858 -0.00194 0.00002 0.00006 0.00007 1.89865 A5 1.89858 -0.00194 0.00002 0.00006 0.00007 1.89865 A6 1.95163 0.01107 -0.00000 0.00000 0.00000 1.95163 A7 1.92805 -0.00024 -0.00001 -0.00001 -0.00002 1.92803 A8 1.89363 -0.00347 -0.00002 -0.00005 -0.00007 1.89357 A9 1.89363 -0.00347 -0.00002 -0.00005 -0.00007 1.89357 D1 0.92233 0.00130 0.00005 0.00013 0.00019 0.92252 D2 3.02340 -0.00129 0.00007 0.00019 0.00026 3.02366 D3 -1.16873 0.00000 0.00006 0.00016 0.00022 -1.16850 D4 -3.02340 0.00129 -0.00007 -0.00019 -0.00026 -3.02366 D5 -0.92233 -0.00130 -0.00005 -0.00013 -0.00019 -0.92252 D6 1.16873 -0.00000 -0.00006 -0.00016 -0.00022 1.16850 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-6.575548D-09 Optimization completed. ===> 9624 ~ 9767 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.025304 1.166774 -0.000000 2 1 0 0.325134 1.641029 0.831521 3 1 0 0.325134 1.641029 -0.831521 4 14 0 -0.025304 -0.582187 0.000000 5 1 0 -0.737262 -1.053515 1.229829 6 1 0 -0.737262 -1.053515 -1.229829 7 1 0 1.355639 -1.191831 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.5459761 12.3793362 12.0000958 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0314381950 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 64.0214442782 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.27D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000133 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=6.66D-05 Max=6.54D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.53D-05 Max=1.33D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.12D-05 Max=1.13D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.33D-06 Max=3.68D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.00D-06 Max=7.43D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-07 Max=1.25D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.04D-08 Max=5.00D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.62D-08 Max=1.53D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.58D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Minimum is close to point 2 DX= 3.83D-05 DF= 0.00D+00 DXR= 3.83D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.70D-08 Max=2.91D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.44D-08 Max=2.43D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.78D-09 Max=7.09D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.81D-09 Max=2.65D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.74D-10 Max=4.20D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.51D-11 Max=7.03D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.15D-11 Max=9.51D-11 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.64D-12 Max=3.32D-11 NDo= 1 Linear equations converged to 7.854D-12 7.854D-11 after 7 iterations. SCF Done: E(RB97D3) = -347.091977836 a.u. after 3 cycles Convg = 0.6666D-11 19 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1458. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.002397090 0.001164663 0.000000000 2 1 -0.000014898 0.000000206 0.000000410 3 1 -0.000014898 0.000000206 -0.000000410 4 14 -0.004746547 0.000760112 -0.000000000 5 1 0.000000713 -0.000002274 -0.000000633 6 1 0.000000713 -0.000002274 0.000000633 7 1 0.002377826 -0.001920639 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004746547 RMS 0.001372404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006626487 RMS 0.001658325 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 20 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-06 DEPred=-1.26D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 9.90D-03 DXNew= 3.1674D-01 2.9689D-02 Trust test= 9.85D-01 RLast= 9.90D-03 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00947 0.02387 0.05895 0.07717 0.08066 Eigenvalues --- 0.13227 0.16000 0.16000 0.16396 0.16944 Eigenvalues --- 0.17134 0.37117 0.44404 0.461131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.25899271D-08 EMin= 9.47270618D-03 Quartic linear search produced a step of -0.01148. Iteration 1 RMS(Cart)= 0.00010078 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.40D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92636 0.00001 -0.00000 0.00003 0.00003 1.92640 R2 1.92636 0.00001 -0.00000 0.00003 0.00003 1.92640 R3 3.30506 -0.00004 0.00002 -0.00012 -0.00009 3.30496 R4 2.82924 0.00000 -0.00001 0.00001 0.00001 2.82924 R5 2.82924 0.00000 -0.00001 0.00001 0.00001 2.82924 R6 2.85259 -0.00001 0.00001 -0.00003 -0.00002 2.85257 A1 1.90790 -0.00001 -0.00000 -0.00014 -0.00014 1.90776 A2 2.05470 0.00000 -0.00003 -0.00004 -0.00007 2.05463 A3 2.05470 0.00000 -0.00003 -0.00004 -0.00007 2.05463 A4 1.89106 -0.00120 0.00002 0.00007 0.00009 1.89115 A5 1.89106 -0.00120 0.00002 0.00007 0.00009 1.89115 A6 1.98653 0.00663 -0.00000 0.00000 0.00000 1.98653 A7 1.92785 -0.00013 -0.00001 -0.00003 -0.00004 1.92782 A8 1.88377 -0.00207 -0.00001 -0.00006 -0.00007 1.88369 A9 1.88377 -0.00207 -0.00001 -0.00006 -0.00007 1.88369 D1 0.92362 0.00077 0.00003 0.00014 0.00017 0.92379 D2 3.01568 -0.00076 0.00005 0.00019 0.00023 3.01591 D3 -1.17194 0.00001 0.00004 0.00016 0.00020 -1.17174 D4 -3.01568 0.00076 -0.00005 -0.00019 -0.00023 -3.01591 D5 -0.92362 -0.00077 -0.00003 -0.00014 -0.00017 -0.92379 D6 1.17194 -0.00001 -0.00004 -0.00016 -0.00020 1.17174 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000223 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-7.212917D-09 Optimization completed. ===> 10012 ~ 10154 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.023720 1.167140 0.000000 2 1 0 0.324707 1.643180 0.831508 3 1 0 0.324707 1.643180 -0.831508 4 14 0 -0.023720 -0.581063 -0.000000 5 1 0 -0.743089 -1.041518 1.230118 6 1 0 -0.743089 -1.041518 -1.230118 7 1 0 1.334886 -1.238423 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 66.8806555 12.3759831 11.9853432 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0323255433 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 64.0223411298 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.27D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000061 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=4.67D-05 Max=4.40D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=9.51D-06 Max=7.55D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.50D-06 Max=6.61D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.46D-06 Max=2.55D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.32D-07 Max=4.87D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-07 Max=9.61D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.65D-08 Max=3.92D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.20D-08 Max=1.19D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.29D-09 Max=1.05D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Minimum is close to point 2 DX= 2.66D-05 DF= 0.00D+00 DXR= 2.66D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.24D-08 Max=1.32D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.14D-08 Max=1.13D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.26D-09 Max=3.39D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.34D-09 Max=1.33D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.75D-10 Max=2.12D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.42D-11 Max=4.18D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.39D-12 Max=6.40D-11 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=2.13D-12 Max=1.54D-11 NDo= 1 Linear equations converged to 3.609D-12 3.609D-11 after 7 iterations. SCF Done: E(RB97D3) = -347.092182373 a.u. after 3 cycles Convg = 0.4322D-11 19 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 0.000871938 0.000365279 0.000000000 2 1 -0.000016317 0.000001993 0.000000801 3 1 -0.000016317 0.000001993 -0.000000801 4 14 -0.001688084 0.000280487 -0.000000000 5 1 0.000001004 -0.000004464 0.000000248 6 1 0.000001004 -0.000004464 -0.000000248 7 1 0.000846773 -0.000640825 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688084 RMS 0.000485517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002294767 RMS 0.000574858 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 21 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.42D-07 DEPred=-9.52D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 6.96D-03 DXMaxT set to 1.88D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00960 0.02387 0.05936 0.07865 0.08095 Eigenvalues --- 0.12878 0.16000 0.16000 0.16406 0.16944 Eigenvalues --- 0.17104 0.35391 0.44404 0.461121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.72943592D-08 EMin= 9.60171193D-03 Quartic linear search produced a step of -0.00949. Iteration 1 RMS(Cart)= 0.00010051 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.20D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92661 0.00001 -0.00000 0.00004 0.00004 1.92665 R2 1.92661 0.00001 -0.00000 0.00004 0.00004 1.92665 R3 3.30362 -0.00005 0.00001 -0.00018 -0.00016 3.30346 R4 2.82999 0.00000 -0.00001 0.00002 0.00002 2.83000 R5 2.82999 0.00000 -0.00001 0.00002 0.00002 2.83000 R6 2.85213 -0.00001 0.00000 -0.00003 -0.00003 2.85210 A1 1.90749 -0.00001 0.00000 -0.00015 -0.00015 1.90734 A2 2.05661 0.00000 -0.00002 0.00002 0.00000 2.05661 A3 2.05661 0.00000 -0.00002 0.00002 0.00000 2.05661 A4 1.88333 -0.00043 0.00001 0.00012 0.00014 1.88346 A5 1.88333 -0.00043 0.00001 0.00012 0.00014 1.88346 A6 2.02144 0.00229 -0.00000 0.00000 0.00000 2.02144 A7 1.92776 -0.00004 -0.00000 -0.00007 -0.00008 1.92769 A8 1.87390 -0.00072 -0.00001 -0.00009 -0.00010 1.87380 A9 1.87390 -0.00072 -0.00001 -0.00009 -0.00010 1.87380 D1 0.92597 0.00027 0.00002 0.00008 0.00010 0.92607 D2 3.00923 -0.00025 0.00003 0.00013 0.00016 3.00939 D3 -1.17399 0.00001 0.00002 0.00010 0.00013 -1.17387 D4 -3.00923 0.00025 -0.00003 -0.00013 -0.00016 -3.00939 D5 -0.92597 -0.00027 -0.00002 -0.00008 -0.00010 -0.92607 D6 1.17399 -0.00001 -0.00002 -0.00010 -0.00013 1.17387 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-9.004353D-09 Optimization completed. ===> 10399 ~ 10532 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022154 1.167625 -0.000000 2 1 0 0.325137 1.644972 0.831428 3 1 0 0.325137 1.644972 -0.831428 4 14 0 -0.022154 -0.580017 0.000000 5 1 0 -0.748791 -1.029377 1.230442 6 1 0 -0.748791 -1.029377 -1.230442 7 1 0 1.312548 -1.284321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 67.2436643 12.3712936 11.9686090 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0306711623 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 64.0206950192 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.28D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=3.08D-05 Max=2.94D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.66D-06 Max=3.48D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.62D-06 Max=1.46D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-06 Max=1.17D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.88D-07 Max=3.13D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.12D-07 Max=7.20D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.49D-08 Max=2.93D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.48D-09 Max=8.94D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=8.40D-10 Max=6.22D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Minimum is close to point 2 DX= 1.67D-05 DF= 0.00D+00 DXR= 1.67D-05 DFR= 0.00D+00 which will be used. SCF Done: E(RB97D3) = -347.092190484 a.u. after 2 cycles Convg = 0.1369D-06 11 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.000640877 -0.000379212 -0.000000000 2 1 -0.000015072 0.000003174 0.000001336 3 1 -0.000015072 0.000003174 -0.000001336 4 14 0.001382870 -0.000146071 0.000000000 5 1 0.000000275 -0.000004651 0.000000644 6 1 0.000000275 -0.000004651 -0.000000644 7 1 -0.000712398 0.000528236 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382870 RMS 0.000394924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921043 RMS 0.000481592 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 22 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.35D-07 DEPred=-7.39D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 4.68D-03 DXMaxT set to 1.88D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00963 0.02387 0.05965 0.07658 0.08573 Eigenvalues --- 0.12399 0.16000 0.16000 0.16427 0.16944 Eigenvalues --- 0.17135 0.33991 0.44404 0.461171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.46153046D-08 EMin= 9.62793540D-03 Quartic linear search produced a step of -0.00575. Iteration 1 RMS(Cart)= 0.00008476 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.47D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92691 0.00001 -0.00000 0.00004 0.00003 1.92695 R2 1.92691 0.00001 -0.00000 0.00004 0.00003 1.92695 R3 3.30256 -0.00004 0.00001 -0.00017 -0.00017 3.30240 R4 2.83075 -0.00000 -0.00000 0.00002 0.00002 2.83077 R5 2.83075 -0.00000 -0.00000 0.00002 0.00002 2.83077 R6 2.85184 -0.00001 0.00000 -0.00003 -0.00003 2.85181 A1 1.90678 -0.00001 0.00000 -0.00015 -0.00015 1.90663 A2 2.05798 0.00000 -0.00001 0.00004 0.00003 2.05801 A3 2.05798 0.00000 -0.00001 0.00004 0.00003 2.05801 A4 1.87547 0.00038 0.00001 0.00011 0.00012 1.87559 A5 1.87547 0.00038 0.00001 0.00011 0.00012 1.87559 A6 2.05635 -0.00192 -0.00000 0.00000 0.00000 2.05635 A7 1.92775 0.00002 -0.00000 -0.00006 -0.00007 1.92768 A8 1.86399 0.00059 -0.00001 -0.00009 -0.00009 1.86390 A9 1.86399 0.00059 -0.00001 -0.00009 -0.00009 1.86390 D1 0.92912 -0.00021 0.00001 0.00005 0.00006 0.92917 D2 3.00383 0.00022 0.00001 0.00010 0.00011 3.00393 D3 -1.17512 0.00000 0.00001 0.00007 0.00008 -1.17504 D4 -3.00383 -0.00022 -0.00001 -0.00010 -0.00011 -3.00393 D5 -0.92912 0.00021 -0.00001 -0.00005 -0.00006 -0.92917 D6 1.17512 -0.00000 -0.00001 -0.00007 -0.00008 1.17504 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-7.101953D-09 Optimization completed. ===> 10605 ~ 10743 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020700 1.168591 0.000000 2 1 0 0.326660 1.645979 0.831400 3 1 0 0.326660 1.645979 -0.831400 4 14 0 -0.020700 -0.578966 -0.000000 5 1 0 -0.753613 -1.018575 1.230254 6 1 0 -0.753613 -1.018575 -1.230254 7 1 0 1.288612 -1.329422 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 67.6723320 12.3621664 11.9471881 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0252370024 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 64.0152682257 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.28D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000000 0.000000 0.002281 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.60D-04 Max=2.50D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.76D-05 Max=4.90D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.78D-05 Max=3.54D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.33D-06 Max=4.99D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.51D-06 Max=2.40D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.02D-07 Max=6.07D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.50D-08 Max=1.18D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.27D-08 Max=1.24D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=2.31D-09 Max=1.99D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Minimum is close to point 2 DX= 5.96D-05 DF= -5.68D-14 DXR= 5.96D-05 DFR= 1.33D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.80D-07 Max=2.82D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-07 Max=2.71D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.02D-07 Max=7.30D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.95D-08 Max=2.62D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.33D-09 Max=8.97D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-09 Max=1.21D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.53D-10 Max=1.93D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.94D-11 Max=2.50D-10 NDo= 1 Linear equations converged to 8.620D-11 8.620D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.092006503 a.u. after 3 cycles Convg = 0.6631D-10 19 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1457. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.001834471 -0.001349415 -0.000000000 2 1 -0.000118485 0.000084747 -0.000067718 3 1 -0.000118485 0.000084747 0.000067718 4 14 0.004273526 -0.000606542 0.000000000 5 1 0.000064493 0.000083014 -0.000122009 6 1 0.000064493 0.000083014 0.000122009 7 1 -0.002331070 0.001620435 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004273526 RMS 0.001234047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006041029 RMS 0.001518563 Search for a local minimum. Step number 1 out of a maximum of 31 on scan point 23 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00959 0.02387 0.05982 0.07442 0.08453 Eigenvalues --- 0.12412 0.16000 0.16000 0.16423 0.16944 Eigenvalues --- 0.17140 0.34019 0.44404 0.461171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.19688379D-06 EMin= 9.59370391D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00087040 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.79D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92695 0.00014 0.00000 0.00030 0.00030 1.92725 R2 1.92695 0.00014 0.00000 0.00030 0.00030 1.92725 R3 3.30240 -0.00017 0.00000 -0.00056 -0.00056 3.30185 R4 2.83077 0.00013 0.00000 0.00076 0.00076 2.83154 R5 2.83077 0.00013 0.00000 0.00076 0.00076 2.83154 R6 2.85185 -0.00001 0.00000 -0.00013 -0.00013 2.85172 A1 1.90663 -0.00010 0.00000 -0.00079 -0.00079 1.90584 A2 2.05801 0.00006 0.00000 0.00092 0.00092 2.05893 A3 2.05801 0.00006 0.00000 0.00092 0.00092 2.05893 A4 1.86865 0.00107 0.00000 -0.00118 -0.00118 1.86747 A5 1.86865 0.00107 0.00000 -0.00118 -0.00118 1.86747 A6 2.09125 -0.00604 0.00000 0.00000 0.00000 2.09125 A7 1.92729 0.00016 0.00000 0.00054 0.00054 1.92782 A8 1.85308 0.00198 0.00000 0.00096 0.00096 1.85404 A9 1.85308 0.00198 0.00000 0.00096 0.00096 1.85404 D1 0.93304 -0.00064 0.00000 -0.00021 -0.00021 0.93283 D2 3.00007 0.00065 0.00000 -0.00080 -0.00080 2.99927 D3 -1.17504 0.00000 0.00000 -0.00050 -0.00050 -1.17554 D4 -3.00007 -0.00065 0.00000 0.00080 0.00080 -2.99927 D5 -0.93304 0.00064 0.00000 0.00021 0.00021 -0.93283 D6 1.17504 -0.00000 0.00000 0.00050 0.00050 1.17554 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-5.957345D-07 Optimization completed. ===> 10816 ~ 10955 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019075 1.169161 0.000000 2 1 0 0.327752 1.647455 0.831299 3 1 0 0.327752 1.647455 -0.831299 4 14 0 -0.019075 -0.578104 -0.000000 5 1 0 -0.759064 -1.005899 1.230676 6 1 0 -0.759064 -1.005899 -1.230676 7 1 0 1.263208 -1.373773 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.0937358 12.3560621 11.9274712 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0208457267 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 64.0108828432 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.29D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002340 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-04 Max=2.59D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.92D-05 Max=4.05D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.87D-05 Max=3.99D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.42D-06 Max=5.48D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.92D-06 Max=2.89D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.65D-07 Max=6.76D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-07 Max=1.34D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.63D-08 Max=3.13D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.35D-09 Max=3.78D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=7.22D-10 Max=5.53D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Minimum is close to point 2 DX= 3.24D-05 DF= 0.00D+00 DXR= 3.24D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.98D-07 Max=3.14D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.46D-07 Max=2.47D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.07D-07 Max=7.30D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.19D-08 Max=2.55D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.24D-09 Max=9.87D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.56D-09 Max=1.33D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.81D-10 Max=2.32D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=4.37D-11 Max=2.73D-10 NDo= 1 Linear equations converged to 9.046D-11 9.046D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.091636439 a.u. after 3 cycles Convg = 0.6907D-10 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.003289287 -0.001984294 -0.000000000 2 1 -0.000133258 0.000090144 -0.000072273 3 1 -0.000133258 0.000090144 0.000072273 4 14 0.007353389 -0.000881730 0.000000000 5 1 0.000067137 0.000068451 -0.000128119 6 1 0.000067137 0.000068451 0.000128119 7 1 -0.003931858 0.002548833 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007353389 RMS 0.002089385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010029672 RMS 0.002518906 Search for a local minimum. Step number 1 out of a maximum of 31 on scan point 24 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00956 0.02387 0.06001 0.07226 0.08335 Eigenvalues --- 0.12425 0.16000 0.16000 0.16420 0.16944 Eigenvalues --- 0.17145 0.34049 0.44404 0.461161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.02149430D-06 EMin= 9.56015109D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072566 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.20D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92725 0.00015 0.00000 0.00035 0.00035 1.92760 R2 1.92725 0.00015 0.00000 0.00035 0.00035 1.92760 R3 3.30185 -0.00013 0.00000 -0.00033 -0.00033 3.30152 R4 2.83154 0.00014 0.00000 0.00081 0.00081 2.83235 R5 2.83154 0.00014 0.00000 0.00081 0.00081 2.83235 R6 2.85176 0.00001 0.00000 0.00004 0.00004 2.85180 A1 1.90584 -0.00011 0.00000 -0.00094 -0.00094 1.90491 A2 2.05893 0.00007 0.00000 0.00067 0.00067 2.05960 A3 2.05893 0.00007 0.00000 0.00067 0.00067 2.05960 A4 1.86033 0.00195 0.00000 -0.00103 -0.00103 1.85930 A5 1.86033 0.00195 0.00000 -0.00103 -0.00103 1.85930 A6 2.12616 -0.01003 0.00000 0.00000 0.00000 2.12616 A7 1.92750 0.00018 0.00000 0.00051 0.00051 1.92800 A8 1.84326 0.00319 0.00000 0.00083 0.00083 1.84409 A9 1.84326 0.00319 0.00000 0.00083 0.00083 1.84409 D1 0.93662 -0.00106 0.00000 0.00016 0.00016 0.93678 D2 2.99548 0.00107 0.00000 -0.00028 -0.00028 2.99521 D3 -1.17554 0.00001 0.00000 -0.00006 -0.00006 -1.17560 D4 -2.99548 -0.00107 0.00000 0.00028 0.00028 -2.99521 D5 -0.93662 0.00106 0.00000 -0.00016 -0.00016 -0.93678 D6 1.17554 -0.00001 0.00000 0.00006 0.00006 1.17560 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-5.061849D-07 Optimization completed. ===> 11028 ~ 11168 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.017442 1.169781 0.000000 2 1 0 0.329277 1.648766 0.831172 3 1 0 0.329277 1.648766 -0.831172 4 14 0 -0.017442 -0.577310 -0.000000 5 1 0 -0.764297 -0.993195 1.231133 6 1 0 -0.764297 -0.993195 -1.231133 7 1 0 1.236323 -1.417266 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 68.5433019 12.3491616 11.9063360 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0147292544 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 64.0047712736 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.30D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.000000 -0.000000 0.002377 Ang= 0.27 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-04 Max=2.51D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.24D-05 Max=3.31D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.65D-05 Max=3.65D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.08D-06 Max=5.34D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.77D-06 Max=2.65D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.58D-07 Max=6.46D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.19D-07 Max=1.27D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.57D-08 Max=2.79D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.32D-09 Max=3.72D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=8.32D-10 Max=6.87D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Accept linear search using points 2 and 3. Minimum is close to point 2 DX= 4.18D-06 DF= 0.00D+00 DXR= 4.18D-06 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.04D-07 Max=3.26D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.46D-07 Max=2.19D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.10D-07 Max=7.45D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.25D-08 Max=2.31D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.63D-09 Max=1.01D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.63D-09 Max=1.39D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.85D-10 Max=2.47D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=4.58D-11 Max=2.89D-10 NDo= 1 Linear equations converged to 9.149D-11 9.149D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.091083916 a.u. after 3 cycles Convg = 0.7071D-10 20 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.004733268 -0.002551320 -0.000000000 2 1 -0.000143545 0.000091901 -0.000071447 3 1 -0.000143545 0.000091901 0.000071447 4 14 0.010434120 -0.001128130 0.000000000 5 1 0.000066113 0.000060304 -0.000133386 6 1 0.000066113 0.000060304 0.000133386 7 1 -0.005545988 0.003375041 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010434120 RMS 0.002938459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013920228 RMS 0.003496175 Search for a local minimum. Step number 1 out of a maximum of 31 on scan point 25 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00953 0.02387 0.06020 0.07005 0.08223 Eigenvalues --- 0.12437 0.16000 0.16000 0.16417 0.16944 Eigenvalues --- 0.17150 0.34077 0.44404 0.461161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.72532386D-07 EMin= 9.52652036D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069446 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000025 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92760 0.00016 0.00000 0.00037 0.00037 1.92797 R2 1.92760 0.00016 0.00000 0.00037 0.00037 1.92797 R3 3.30152 -0.00007 0.00000 0.00012 0.00012 3.30164 R4 2.83235 0.00014 0.00000 0.00081 0.00081 2.83316 R5 2.83235 0.00014 0.00000 0.00081 0.00081 2.83316 R6 2.85183 0.00003 0.00000 0.00020 0.00020 2.85203 A1 1.90491 -0.00011 0.00000 -0.00109 -0.00109 1.90381 A2 2.05960 0.00007 0.00000 0.00023 0.00023 2.05983 A3 2.05960 0.00007 0.00000 0.00023 0.00023 2.05983 A4 1.85196 0.00284 0.00000 -0.00107 -0.00107 1.85089 A5 1.85196 0.00284 0.00000 -0.00107 -0.00107 1.85089 A6 2.16107 -0.01392 0.00000 0.00000 0.00000 2.16107 A7 1.92774 0.00019 0.00000 0.00062 0.00062 1.92836 A8 1.83334 0.00437 0.00000 0.00083 0.00083 1.83418 A9 1.83334 0.00437 0.00000 0.00083 0.00083 1.83418 D1 0.94049 -0.00145 0.00000 0.00079 0.00079 0.94128 D2 2.99150 0.00147 0.00000 0.00048 0.00048 2.99199 D3 -1.17560 0.00001 0.00000 0.00064 0.00064 -1.17496 D4 -2.99150 -0.00147 0.00000 -0.00048 -0.00048 -2.99199 D5 -0.94049 0.00145 0.00000 -0.00079 -0.00079 -0.94128 D6 1.17560 -0.00001 0.00000 -0.00064 -0.00064 1.17496 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.001236 0.001800 YES RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.797233D-07 Optimization completed. ===> 11241 ~ 11381 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015817 1.170523 0.000000 2 1 0 0.331456 1.649808 0.831007 3 1 0 0.331456 1.649808 -0.831007 4 14 0 -0.015817 -0.576633 -0.000000 5 1 0 -0.769360 -0.980252 1.231663 6 1 0 -0.769360 -0.980252 -1.231663 7 1 0 1.207971 -1.459905 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 69.0136546 12.3406046 11.8831594 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 64.0051895238 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9952354045 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.30D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002438 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.71D-04 Max=2.80D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.33D-05 Max=2.25D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.15D-05 Max=2.71D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.51D-06 Max=4.91D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.50D-06 Max=2.21D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.40D-07 Max=6.52D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-07 Max=1.12D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.48D-08 Max=2.39D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.19D-09 Max=4.20D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=9.27D-10 Max=8.25D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.41D-05 DF= 0.00D+00 DXR= 1.41D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.20D-07 Max=3.37D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.51D-07 Max=2.31D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.15D-07 Max=7.84D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.35D-08 Max=2.02D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.99D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-09 Max=1.45D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.91D-10 Max=2.62D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=4.87D-11 Max=3.20D-10 NDo= 1 Linear equations converged to 9.435D-11 9.435D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.090353364 a.u. after 3 cycles Convg = 0.7297D-10 19 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.006139479 -0.003111237 -0.000000000 2 1 -0.000158669 0.000100393 -0.000074618 3 1 -0.000158669 0.000100393 0.000074618 4 14 0.013481002 -0.001283955 0.000000000 5 1 0.000068377 0.000046794 -0.000140250 6 1 0.000068377 0.000046794 0.000140250 7 1 -0.007160937 0.004100820 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013481002 RMS 0.003773273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017715070 RMS 0.004450002 Search for a local minimum. Step number 1 out of a maximum of 31 on scan point 26 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00949 0.02387 0.06041 0.06781 0.08116 Eigenvalues --- 0.12449 0.16000 0.16000 0.16415 0.16944 Eigenvalues --- 0.17155 0.34104 0.44404 0.461151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-9.57223018D-07 EMin= 9.49256442D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064183 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 5.70D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92797 0.00017 0.00000 0.00041 0.00041 1.92838 R2 1.92797 0.00017 0.00000 0.00041 0.00041 1.92838 R3 3.30165 -0.00003 0.00000 0.00026 0.00026 3.30191 R4 2.83316 0.00015 0.00000 0.00086 0.00086 2.83402 R5 2.83316 0.00015 0.00000 0.00086 0.00086 2.83402 R6 2.85206 0.00005 0.00000 0.00033 0.00033 2.85239 A1 1.90381 -0.00013 0.00000 -0.00125 -0.00125 1.90256 A2 2.05984 0.00007 0.00000 0.00009 0.00009 2.05992 A3 2.05984 0.00007 0.00000 0.00009 0.00009 2.05992 A4 1.84337 0.00375 0.00000 -0.00092 -0.00092 1.84246 A5 1.84337 0.00375 0.00000 -0.00092 -0.00092 1.84246 A6 2.19597 -0.01772 0.00000 0.00000 0.00000 2.19597 A7 1.92816 0.00018 0.00000 0.00060 0.00060 1.92875 A8 1.82347 0.00550 0.00000 0.00070 0.00070 1.82417 A9 1.82347 0.00550 0.00000 0.00070 0.00070 1.82417 D1 0.94489 -0.00180 0.00000 0.00103 0.00103 0.94593 D2 2.98837 0.00183 0.00000 0.00087 0.00087 2.98924 D3 -1.17496 0.00001 0.00000 0.00095 0.00095 -1.17401 D4 -2.98837 -0.00183 0.00000 -0.00087 -0.00087 -2.98924 D5 -0.94489 0.00180 0.00000 -0.00103 -0.00103 -0.94593 D6 1.17496 -0.00001 0.00000 -0.00095 -0.00095 1.17401 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.001191 0.001800 YES RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-4.702280D-07 Optimization completed. ===> 11454 ~ 11594 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014177 1.171279 0.000000 2 1 0 0.333945 1.650744 0.830813 3 1 0 0.333945 1.650744 -0.830813 4 14 0 -0.014177 -0.576018 -0.000000 5 1 0 -0.774180 -0.967305 1.232230 6 1 0 -0.774180 -0.967305 -1.232230 7 1 0 1.178190 -1.501579 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 69.5100631 12.3316373 11.8590641 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.9945721913 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9846210194 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.31D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 0.002464 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.72D-04 Max=3.01D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.90D-05 Max=1.58D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.58D-05 Max=1.63D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.24D-06 Max=4.62D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.39D-06 Max=2.02D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.36D-07 Max=6.82D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.23D-07 Max=1.13D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.65D-08 Max=2.37D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.42D-09 Max=4.52D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.03D-09 Max=9.33D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.71D-05 DF= -5.68D-14 DXR= 2.71D-05 DFR= 1.26D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.31D-07 Max=3.53D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.55D-07 Max=2.48D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.20D-07 Max=8.01D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.50D-08 Max=2.21D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.37D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.81D-09 Max=1.52D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.01D-10 Max=2.78D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=5.23D-11 Max=3.77D-10 NDo= 1 Linear equations converged to 9.615D-11 9.615D-10 after 7 iterations. SCF Done: E(RB97D3) = -347.089448970 a.u. after 3 cycles Convg = 0.7605D-10 19 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.007544066 -0.003593634 -0.000000000 2 1 -0.000166579 0.000103863 -0.000074024 3 1 -0.000166579 0.000103863 0.000074024 4 14 0.016531791 -0.001414922 0.000000000 5 1 0.000066758 0.000040634 -0.000146545 6 1 0.000066758 0.000040634 0.000146545 7 1 -0.008788083 0.004719563 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.016531791 RMS 0.004602158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021422597 RMS 0.005382279 Search for a local minimum. Step number 1 out of a maximum of 31 on scan point 27 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00946 0.02387 0.06063 0.06554 0.08016 Eigenvalues --- 0.12461 0.16000 0.16000 0.16414 0.16944 Eigenvalues --- 0.17160 0.34130 0.44404 0.461151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.07506268D-06 EMin= 9.45890453D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074973 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 9.31D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92838 0.00017 0.00000 0.00042 0.00042 1.92880 R2 1.92838 0.00017 0.00000 0.00042 0.00042 1.92880 R3 3.30191 0.00003 0.00000 0.00070 0.00070 3.30261 R4 2.83402 0.00016 0.00000 0.00086 0.00086 2.83489 R5 2.83402 0.00016 0.00000 0.00086 0.00086 2.83489 R6 2.85242 0.00008 0.00000 0.00053 0.00053 2.85295 A1 1.90256 -0.00013 0.00000 -0.00138 -0.00138 1.90118 A2 2.05992 0.00008 0.00000 -0.00030 -0.00030 2.05962 A3 2.05992 0.00008 0.00000 -0.00030 -0.00030 2.05962 A4 1.83476 0.00468 0.00000 -0.00099 -0.00099 1.83377 A5 1.83476 0.00468 0.00000 -0.00099 -0.00099 1.83377 A6 2.23088 -0.02142 0.00000 0.00000 0.00000 2.23088 A7 1.92860 0.00017 0.00000 0.00075 0.00075 1.92935 A8 1.81350 0.00660 0.00000 0.00072 0.00072 1.81423 A9 1.81350 0.00660 0.00000 0.00072 0.00072 1.81423 D1 0.94945 -0.00213 0.00000 0.00157 0.00157 0.95102 D2 2.98572 0.00216 0.00000 0.00155 0.00155 2.98727 D3 -1.17401 0.00002 0.00000 0.00156 0.00156 -1.17245 D4 -2.98572 -0.00216 0.00000 -0.00155 -0.00155 -2.98727 D5 -0.94945 0.00213 0.00000 -0.00157 -0.00157 -0.95102 D6 1.17401 -0.00002 0.00000 -0.00156 -0.00156 1.17245 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000750 0.001200 YES Predicted change in Energy=-5.270853D-07 Optimization completed. ===> 11667 ~ 11807 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012544 1.172143 0.000000 2 1 0 0.337005 1.651441 0.830586 3 1 0 0.337005 1.651441 -0.830586 4 14 0 -0.012544 -0.575527 -0.000000 5 1 0 -0.778806 -0.954091 1.232884 6 1 0 -0.778806 -0.954091 -1.232884 7 1 0 1.147025 -1.542328 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 70.0227300 12.3210992 11.8331674 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.9805213973 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9705722169 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.32D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.000000 0.000000 0.002519 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=2.74D-04 Max=3.28D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.66D-05 Max=1.78D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.00D-06 Max=3.46D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.53D-06 Max=2.14D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.65D-06 Max=1.32D-05 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.15D-07 Max=7.34D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.26D-07 Max=1.30D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.66D-08 Max=2.03D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.36D-09 Max=4.69D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 0 RMS=1.10D-09 Max=1.00D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 9 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.53D-05 DF= -1.14D-13 DXR= 4.53D-05 DFR= 2.53D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.54D-07 Max=3.97D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.68D-07 Max=2.68D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.28D-07 Max=8.66D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.73D-08 Max=2.93D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.79D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.92D-09 Max=1.61D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.13D-10 Max=2.90D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=5.63D-11 Max=4.33D-10 NDo= 1 Linear equations converged to 1.001D-10 1.001D-09 after 7 iterations. SCF Done: E(RB97D3) = -347.088374672 a.u. after 3 cycles Convg = 0.7977D-10 19 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.008911552 -0.004076898 -0.000000000 2 1 -0.000179881 0.000116237 -0.000079467 3 1 -0.000179881 0.000116237 0.000079467 4 14 0.019543370 -0.001448203 0.000000000 5 1 0.000069098 0.000026932 -0.000154446 6 1 0.000069098 0.000026932 0.000154446 7 1 -0.010410253 0.005238764 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019543370 RMS 0.005416283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025046637 RMS 0.006293434 Search for a local minimum. Step number 1 out of a maximum of 31 on scan point 28 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00943 0.02387 0.06085 0.06326 0.07920 Eigenvalues --- 0.12474 0.16000 0.16000 0.16413 0.16944 Eigenvalues --- 0.17165 0.34154 0.44404 0.461141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.15012033D-06 EMin= 9.42537599D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073431 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 6.22D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92880 0.00019 0.00000 0.00046 0.00046 1.92926 R2 1.92880 0.00019 0.00000 0.00046 0.00046 1.92926 R3 3.30262 0.00007 0.00000 0.00075 0.00075 3.30337 R4 2.83489 0.00017 0.00000 0.00093 0.00093 2.83581 R5 2.83489 0.00017 0.00000 0.00093 0.00093 2.83581 R6 2.85299 0.00011 0.00000 0.00072 0.00072 2.85370 A1 1.90118 -0.00015 0.00000 -0.00150 -0.00150 1.89968 A2 2.05962 0.00008 0.00000 -0.00031 -0.00031 2.05931 A3 2.05962 0.00008 0.00000 -0.00031 -0.00031 2.05931 A4 1.82590 0.00562 0.00000 -0.00081 -0.00081 1.82509 A5 1.82590 0.00562 0.00000 -0.00081 -0.00081 1.82509 A6 2.26579 -0.02505 0.00000 0.00000 0.00000 2.26579 A7 1.92925 0.00015 0.00000 0.00073 0.00073 1.92999 A8 1.80361 0.00766 0.00000 0.00056 0.00056 1.80417 A9 1.80361 0.00766 0.00000 0.00056 0.00056 1.80417 D1 0.95444 -0.00242 0.00000 0.00160 0.00160 0.95604 D2 2.98385 0.00246 0.00000 0.00173 0.00173 2.98558 D3 -1.17245 0.00002 0.00000 0.00167 0.00167 -1.17078 D4 -2.98385 -0.00246 0.00000 -0.00173 -0.00173 -2.98558 D5 -0.95444 0.00242 0.00000 -0.00160 -0.00160 -0.95604 D6 1.17245 -0.00002 0.00000 -0.00167 -0.00167 1.17078 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-5.628700D-07 Optimization completed. ===> 12054 ~ 12188 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.011035 1.173350 -0.000000 2 1 0 0.342028 1.652008 0.830070 3 1 0 0.342028 1.652008 -0.830070 4 14 0 -0.011035 -0.575351 0.000000 5 1 0 -0.783540 -0.939963 1.234379 6 1 0 -0.783540 -0.939963 -1.234379 7 1 0 1.114754 -1.582629 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 70.4873013 12.3037791 11.8009163 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.9470630315 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9371162205 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.32D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000162 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=3.59D-05 Max=4.15D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.02D-05 Max=1.75D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.71D-06 Max=9.36D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.52D-06 Max=1.62D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.37D-07 Max=5.40D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.74D-08 Max=5.81D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.71D-08 Max=2.21D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.54D-09 Max=5.93D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.14D-09 Max=8.23D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.73D-05 DF= 0.00D+00 DXR= 2.73D-05 DFR= 0.00D+00 which will be used. SCF Done: E(RB97D3) = -347.087135156 a.u. after 2 cycles Convg = 0.2299D-06 10 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.010476368 -0.004524472 -0.000000000 2 1 -0.000056997 0.000051247 -0.000009710 3 1 -0.000056997 0.000051247 0.000009710 4 14 0.022512079 -0.001320110 0.000000000 5 1 -0.000005209 -0.000027542 0.000002493 6 1 -0.000005209 -0.000027542 -0.000002493 7 1 -0.011911297 0.005797172 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022512079 RMS 0.006226905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028566329 RMS 0.007175724 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 29 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.13D-07 DEPred=-6.74D-07 R= 9.10D-01 Trust test= 9.10D-01 RLast= 6.23D-03 DXMaxT set to 1.88D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01135 0.02387 0.06095 0.06099 0.07730 Eigenvalues --- 0.10683 0.16000 0.16000 0.16681 0.16944 Eigenvalues --- 0.18382 0.34916 0.43836 0.444041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.80391558D-07 EMin= 1.13463587D-02 Quartic linear search produced a step of -0.08285. Iteration 1 RMS(Cart)= 0.00051359 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.30D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92973 0.00005 -0.00004 0.00026 0.00022 1.92995 R2 1.92973 0.00005 -0.00004 0.00026 0.00022 1.92995 R3 3.30457 -0.00007 -0.00010 -0.00069 -0.00079 3.30378 R4 2.83673 -0.00000 -0.00008 0.00036 0.00028 2.83701 R5 2.83673 -0.00000 -0.00008 0.00036 0.00028 2.83701 R6 2.85468 -0.00002 -0.00008 0.00009 0.00001 2.85469 A1 1.89810 -0.00007 0.00013 -0.00080 -0.00067 1.89743 A2 2.05866 0.00005 0.00005 0.00092 0.00097 2.05963 A3 2.05866 0.00005 0.00005 0.00092 0.00097 2.05963 A4 1.81614 0.00664 0.00008 0.00047 0.00055 1.81669 A5 1.81614 0.00664 0.00008 0.00047 0.00055 1.81669 A6 2.30069 -0.02857 -0.00000 0.00000 0.00000 2.30069 A7 1.93088 0.00006 -0.00008 -0.00012 -0.00019 1.93068 A8 1.79421 0.00860 -0.00005 -0.00044 -0.00049 1.79372 A9 1.79421 0.00860 -0.00005 -0.00044 -0.00049 1.79372 D1 0.96135 -0.00269 -0.00017 -0.00060 -0.00076 0.96059 D2 2.98456 0.00269 -0.00019 -0.00035 -0.00054 2.98402 D3 -1.16864 0.00000 -0.00018 -0.00047 -0.00065 -1.16929 D4 -2.98456 -0.00269 0.00019 0.00035 0.00054 -2.98402 D5 -0.96135 0.00269 0.00017 0.00060 0.00076 -0.96059 D6 1.16864 -0.00000 0.00018 0.00047 0.00065 1.16929 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001047 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-1.378665D-07 Optimization completed. ===> 12435 ~ 12578 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009408 1.174261 0.000000 2 1 0 0.345616 1.652757 0.829681 3 1 0 0.345616 1.652757 -0.829681 4 14 0 -0.009408 -0.575012 -0.000000 5 1 0 -0.787294 -0.926923 1.235191 6 1 0 -0.787294 -0.926923 -1.235191 7 1 0 1.080916 -1.621326 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.0501455 12.2915964 11.7726042 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.9294602775 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.9195141455 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1455. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.33D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000210 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=4.92D-05 Max=5.33D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.78D-05 Max=2.22D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.18D-05 Max=1.36D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.36D-06 Max=2.97D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.99D-07 Max=7.44D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.44D-07 Max=1.01D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.64D-08 Max=2.80D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=9.19D-09 Max=1.02D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.25D-09 Max=9.25D-09 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.29D-05 DF= 0.00D+00 DXR= 4.29D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.61D-08 Max=1.70D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.34D-08 Max=1.74D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.93D-09 Max=4.48D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-09 Max=1.15D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.48D-10 Max=3.31D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.54D-11 Max=6.35D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-11 Max=7.48D-11 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.83D-12 Max=1.39D-11 NDo= 1 Linear equations converged to 4.273D-12 4.273D-11 after 7 iterations. SCF Done: E(RB97D3) = -347.085733667 a.u. after 3 cycles Convg = 0.5149D-11 18 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1455. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.011869324 -0.004846626 -0.000000000 2 1 -0.000027468 0.000030688 -0.000020090 3 1 -0.000027468 0.000030688 0.000020090 4 14 0.025417341 -0.001321485 0.000000000 5 1 0.000016845 -0.000012482 -0.000021132 6 1 0.000016845 -0.000012482 0.000021132 7 1 -0.013526771 0.006131698 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025417341 RMS 0.007012694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032018811 RMS 0.008042979 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 30 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.84D-07 DEPred=-8.43D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 7.99D-03 DXMaxT set to 1.88D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01270 0.02387 0.05869 0.06088 0.07691 Eigenvalues --- 0.10665 0.16000 0.16000 0.16728 0.16944 Eigenvalues --- 0.17863 0.35226 0.42768 0.444041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-8.97162370D-08 EMin= 1.26957727D-02 Quartic linear search produced a step of -0.07213. Iteration 1 RMS(Cart)= 0.00029455 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.29D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93027 0.00004 -0.00002 0.00017 0.00015 1.93042 R2 1.93027 0.00004 -0.00002 0.00017 0.00015 1.93042 R3 3.30565 -0.00002 -0.00013 -0.00023 -0.00037 3.30528 R4 2.83751 0.00003 -0.00004 0.00038 0.00034 2.83786 R5 2.83751 0.00003 -0.00004 0.00038 0.00034 2.83786 R6 2.85566 0.00001 -0.00007 0.00021 0.00014 2.85581 A1 1.89601 -0.00003 0.00010 -0.00043 -0.00032 1.89569 A2 2.05833 0.00002 0.00009 0.00047 0.00056 2.05889 A3 2.05833 0.00002 0.00009 0.00047 0.00056 2.05889 A4 1.80736 0.00756 0.00008 0.00015 0.00024 1.80760 A5 1.80736 0.00756 0.00008 0.00015 0.00024 1.80760 A6 2.33560 -0.03202 -0.00000 0.00000 0.00000 2.33560 A7 1.93198 0.00003 -0.00009 -0.00002 -0.00011 1.93187 A8 1.78392 0.00962 -0.00005 -0.00015 -0.00020 1.78372 A9 1.78392 0.00962 -0.00005 -0.00015 -0.00020 1.78372 D1 0.96635 -0.00291 -0.00018 -0.00027 -0.00045 0.96590 D2 2.98390 0.00291 -0.00022 -0.00017 -0.00039 2.98351 D3 -1.16647 -0.00000 -0.00020 -0.00022 -0.00042 -1.16689 D4 -2.98390 -0.00291 0.00022 0.00017 0.00039 -2.98351 D5 -0.96635 0.00291 0.00018 0.00027 0.00045 -0.96590 D6 1.16647 0.00000 0.00020 0.00022 0.00042 1.16689 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-4.389848D-08 Optimization completed. ===> 12825 ~ 12959 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007719 1.175108 -0.000000 2 1 0 0.349020 1.653738 0.829334 3 1 0 0.349020 1.653738 -0.829334 4 14 0 -0.007719 -0.574730 0.000000 5 1 0 -0.790954 -0.913995 1.236274 6 1 0 -0.790954 -0.913995 -1.236274 7 1 0 1.045976 -1.659025 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 71.6126533 12.2789071 11.7433800 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.9076803776 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.8977348450 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.33D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000148 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=3.88D-05 Max=4.01D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.19D-05 Max=1.73D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.04D-05 Max=1.08D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.96D-06 Max=2.22D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.59D-07 Max=6.19D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.32D-07 Max=7.88D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.13D-08 Max=3.71D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=7.88D-09 Max=7.95D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=1.28D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.55D-05 DF= 0.00D+00 DXR= 2.55D-05 DFR= 0.00D+00 which will be used. SCF Done: E(RB97D3) = -347.084174354 a.u. after 2 cycles Convg = 0.2652D-06 10 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.013317551 -0.005025797 -0.000000000 2 1 0.000042795 -0.000030213 0.000023030 3 1 0.000042795 -0.000030213 -0.000023030 4 14 0.028396744 -0.001360580 0.000000000 5 1 -0.000028480 0.000010544 0.000038131 6 1 -0.000028480 0.000010544 -0.000038131 7 1 -0.015107823 0.006425715 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028396744 RMS 0.007808388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035391651 RMS 0.008890098 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 31 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.01D-07 DEPred=-8.83D-07 R= 9.07D-01 Trust test= 9.07D-01 RLast= 6.81D-03 DXMaxT set to 1.88D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01218 0.02387 0.05639 0.06110 0.08687 Eigenvalues --- 0.10440 0.16000 0.16000 0.16679 0.16944 Eigenvalues --- 0.18797 0.33814 0.43795 0.444041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.00064922D-07 EMin= 1.21754237D-02 Quartic linear search produced a step of -0.09430. Iteration 1 RMS(Cart)= 0.00024077 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.34D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93099 -0.00005 -0.00005 -0.00012 -0.00018 1.93081 R2 1.93099 -0.00005 -0.00005 -0.00012 -0.00018 1.93081 R3 3.30671 0.00005 -0.00013 0.00051 0.00037 3.30709 R4 2.83895 -0.00005 -0.00010 -0.00029 -0.00040 2.83856 R5 2.83895 -0.00005 -0.00010 -0.00029 -0.00040 2.83856 R6 2.85716 -0.00002 -0.00012 -0.00004 -0.00017 2.85699 A1 1.89382 0.00003 0.00018 0.00028 0.00046 1.89427 A2 2.05828 -0.00002 0.00006 -0.00041 -0.00035 2.05793 A3 2.05828 -0.00002 0.00006 -0.00041 -0.00035 2.05793 A4 1.79859 0.00846 0.00006 -0.00032 -0.00025 1.79834 A5 1.79859 0.00846 0.00006 -0.00032 -0.00025 1.79834 A6 2.37051 -0.03539 -0.00000 0.00000 0.00000 2.37051 A7 1.93305 0.00001 -0.00011 0.00024 0.00013 1.93318 A8 1.77357 0.01062 -0.00003 0.00025 0.00021 1.77378 A9 1.77357 0.01062 -0.00003 0.00025 0.00021 1.77378 D1 0.97095 -0.00311 -0.00018 0.00025 0.00007 0.97102 D2 2.98310 0.00310 -0.00025 0.00028 0.00003 2.98313 D3 -1.16457 -0.00000 -0.00022 0.00027 0.00005 -1.16452 D4 -2.98310 -0.00310 0.00025 -0.00028 -0.00003 -2.98313 D5 -0.97095 0.00311 0.00018 -0.00025 -0.00007 -0.97102 D6 1.16457 0.00000 0.00022 -0.00027 -0.00005 1.16452 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-5.473038D-08 Optimization completed. ===> 13206 ~ 13341 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.006033 1.176183 -0.000000 2 1 0 0.352813 1.654125 0.829091 3 1 0 0.352813 1.654125 -0.829091 4 14 0 -0.006033 -0.574654 0.000000 5 1 0 -0.794287 -0.900400 1.237218 6 1 0 -0.794287 -0.900400 -1.237218 7 1 0 1.009645 -1.695576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.1963332 12.2642270 11.7123240 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.8844019811 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.8744553409 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.34D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000131 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=3.77D-05 Max=3.74D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.19D-05 Max=1.79D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.07D-05 Max=1.08D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.08D-06 Max=2.36D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.86D-07 Max=6.02D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.43D-07 Max=8.49D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.55D-08 Max=4.26D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=8.53D-09 Max=8.05D-08 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=1.81D-09 Max=1.49D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.41D-05 DF= 0.00D+00 DXR= 2.41D-05 DFR= 0.00D+00 which will be used. SCF Done: E(RB97D3) = -347.082460721 a.u. after 2 cycles Convg = 0.2440D-06 10 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1454. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.014524071 -0.005443379 -0.000000000 2 1 0.000004186 0.000001790 -0.000002481 3 1 0.000004186 0.000001790 0.000002481 4 14 0.031206318 -0.001145278 0.000000000 5 1 -0.000002633 0.000000628 0.000001469 6 1 -0.000002633 0.000000628 -0.000001469 7 1 -0.016685353 0.006583821 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031206318 RMS 0.008556459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038709493 RMS 0.009721893 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 32 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.06D-06 DEPred=-1.05D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-03 DXNew= 3.1674D-01 1.9887D-02 Trust test= 1.01D+00 RLast= 6.63D-03 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01239 0.02387 0.05410 0.06110 0.08718 Eigenvalues --- 0.10406 0.16000 0.16000 0.16676 0.16944 Eigenvalues --- 0.18857 0.33208 0.43596 0.444041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.23903062D-02 Quartic linear search produced a step of -0.00690. Iteration 1 RMS(Cart)= 0.00007007 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.28D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93140 0.00000 -0.00000 -0.00001 -0.00001 1.93138 R2 1.93140 0.00000 -0.00000 -0.00001 -0.00001 1.93138 R3 3.30860 0.00003 -0.00001 0.00005 0.00004 3.30864 R4 2.83973 -0.00000 -0.00001 -0.00001 -0.00002 2.83970 R5 2.83973 -0.00000 -0.00001 -0.00001 -0.00002 2.83970 R6 2.85847 0.00000 -0.00001 0.00002 0.00001 2.85847 A1 1.89241 0.00000 0.00001 0.00008 0.00009 1.89250 A2 2.05740 0.00000 0.00000 0.00008 0.00008 2.05748 A3 2.05740 0.00000 0.00000 0.00008 0.00008 2.05748 A4 1.78930 0.00942 0.00000 -0.00003 -0.00003 1.78928 A5 1.78930 0.00942 0.00000 -0.00003 -0.00003 1.78928 A6 2.40541 -0.03871 -0.00000 0.00000 0.00000 2.40541 A7 1.93447 -0.00003 -0.00001 0.00004 0.00003 1.93450 A8 1.76357 0.01154 -0.00000 0.00002 0.00002 1.76359 A9 1.76357 0.01154 -0.00000 0.00002 0.00002 1.76359 D1 0.97574 -0.00327 -0.00001 -0.00017 -0.00018 0.97556 D2 2.98280 0.00326 -0.00002 -0.00015 -0.00017 2.98264 D3 -1.16232 -0.00000 -0.00002 -0.00016 -0.00017 -1.16249 D4 -2.98280 -0.00326 0.00002 0.00015 0.00017 -2.98264 D5 -0.97574 0.00327 0.00001 0.00017 0.00018 -0.97556 D6 1.16232 0.00000 0.00002 0.00016 0.00017 1.16249 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-2.870232D-09 Optimization completed. ===> 13588 ~ 13732 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.004344 1.177293 -0.000000 2 1 0 0.356836 1.654516 0.828816 3 1 0 0.356836 1.654516 -0.828816 4 14 0 -0.004344 -0.574688 0.000000 5 1 0 -0.797294 -0.886723 1.238365 6 1 0 -0.797294 -0.886723 -1.238365 7 1 0 0.972133 -1.731010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7841226 12.2484069 11.6800135 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.8574581580 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.8475099380 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.34D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000165 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=4.79D-05 Max=4.64D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.91D-05 Max=2.46D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.35D-05 Max=1.43D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.76D-06 Max=3.51D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.17D-07 Max=7.64D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.89D-07 Max=1.19D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.42D-08 Max=4.75D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.17D-08 Max=1.16D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=2.05D-09 Max=1.78D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.50D-05 DF= 0.00D+00 DXR= 3.50D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.49D-08 Max=1.57D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.27D-08 Max=1.53D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.69D-09 Max=3.61D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-09 Max=1.05D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.46D-10 Max=3.30D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.14D-11 Max=7.43D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-11 Max=8.20D-11 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.62D-12 Max=1.18D-11 NDo= 1 Linear equations converged to 3.865D-12 3.865D-11 after 7 iterations. SCF Done: E(RB97D3) = -347.080596013 a.u. after 3 cycles Convg = 0.4801D-11 18 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.015744630 -0.005809430 -0.000000000 2 1 -0.000013262 0.000020304 -0.000014804 3 1 -0.000013262 0.000020304 0.000014804 4 14 0.033984399 -0.000891607 0.000000000 5 1 0.000011185 -0.000007945 -0.000012179 6 1 0.000011185 -0.000007945 0.000012179 7 1 -0.018235616 0.006676319 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.033984399 RMS 0.009295391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041960807 RMS 0.010535902 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 33 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-06 DEPred=-1.24D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 7.89D-03 DXNew= 3.1674D-01 2.3661D-02 Trust test= 9.84D-01 RLast= 7.89D-03 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01347 0.02387 0.05184 0.06137 0.08504 Eigenvalues --- 0.10326 0.16000 0.16000 0.16717 0.16944 Eigenvalues --- 0.18500 0.33173 0.42878 0.444041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.59041142D-08 EMin= 1.34677585D-02 Quartic linear search produced a step of -0.02833. Iteration 1 RMS(Cart)= 0.00022866 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.64D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93190 0.00002 -0.00001 0.00009 0.00007 1.93197 R2 1.93190 0.00002 -0.00001 0.00009 0.00007 1.93197 R3 3.31076 -0.00001 -0.00006 -0.00022 -0.00028 3.31049 R4 2.84068 0.00002 -0.00003 0.00022 0.00019 2.84087 R5 2.84068 0.00002 -0.00003 0.00022 0.00019 2.84087 R6 2.86004 0.00000 -0.00004 0.00010 0.00005 2.86009 A1 1.89078 -0.00002 0.00005 -0.00014 -0.00009 1.89069 A2 2.05647 0.00001 0.00003 0.00041 0.00044 2.05691 A3 2.05647 0.00001 0.00003 0.00041 0.00044 2.05691 A4 1.77989 0.01037 0.00002 0.00015 0.00017 1.78007 A5 1.77989 0.01037 0.00002 0.00015 0.00017 1.78007 A6 2.44032 -0.04196 -0.00000 0.00000 0.00000 2.44032 A7 1.93618 -0.00007 -0.00005 -0.00007 -0.00011 1.93607 A8 1.75356 0.01244 -0.00001 -0.00013 -0.00014 1.75341 A9 1.75356 0.01244 -0.00001 -0.00013 -0.00014 1.75341 D1 0.98050 -0.00340 -0.00006 -0.00040 -0.00045 0.98005 D2 2.98302 0.00339 -0.00009 -0.00037 -0.00046 2.98255 D3 -1.15983 -0.00000 -0.00008 -0.00038 -0.00046 -1.16029 D4 -2.98302 -0.00339 0.00009 0.00037 0.00046 -2.98255 D5 -0.98050 0.00340 0.00006 0.00040 0.00045 -0.98005 D6 1.15983 0.00000 0.00008 0.00038 0.00046 1.16029 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-1.682241D-08 Optimization completed. ===> 13979 ~ 14123 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002606 1.178269 0.000000 2 1 0 0.360584 1.655156 0.828528 3 1 0 0.360584 1.655156 -0.828528 4 14 0 -0.002606 -0.574748 -0.000000 5 1 0 -0.799970 -0.873275 1.239652 6 1 0 -0.799970 -0.873275 -1.239652 7 1 0 0.933498 -1.765179 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3824148 12.2334352 11.6482356 Standard basis: def2SVP (5D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 57 basis functions, 97 primitive gaussians, 59 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 63.8305813031 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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. Nuclear repulsion after empirical dispersion term = 63.8206311442 Hartrees. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 57 RedAO= T EigKep= 1.34D-02 NBF= 37 20 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 37 20 Initial guess from the checkpoint file: "/scratch/x2036a10/recycle/Gau-33835.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000154 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") Keep J ints in memory in symmetry-blocked form, NReq=29527220. LinEq1: Iter= 0 NonCon= 1 RMS=4.81D-05 Max=4.51D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.99D-05 Max=2.59D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.43D-05 Max=1.47D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.94D-06 Max=3.77D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.64D-07 Max=7.81D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.09D-07 Max=1.29D-06 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=5.96D-08 Max=5.24D-07 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.30D-08 Max=1.23D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=2.02D-08 NDo= 1 Linear equations converged to 3.382D-09 3.382D-08 after 8 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.40D-05 DF= 0.00D+00 DXR= 3.40D-05 DFR= 0.00D+00 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.49D-08 Max=1.56D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.28D-08 Max=1.50D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.73D-09 Max=3.40D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.40D-09 Max=1.04D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.55D-10 Max=3.35D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.45D-11 Max=7.86D-10 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.10D-11 Max=8.44D-11 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.85D-12 Max=1.64D-11 NDo= 1 Linear equations converged to 3.824D-12 3.824D-11 after 7 iterations. SCF Done: E(RB97D3) = -347.078583436 a.u. after 3 cycles Convg = 0.4281D-11 18 Fock formations. S**2 = 0.0000 -V/T = 2.0041 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 435 NPrTT= 1591 LenC2= 436 LenP2D= 1456. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=1 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 7 -0.017019285 -0.006006661 -0.000000000 2 1 0.000003738 0.000001779 -0.000001753 3 1 0.000003738 0.000001779 0.000001753 4 14 0.036793513 -0.000686208 0.000000000 5 1 -0.000002219 0.000000500 0.000001751 6 1 -0.000002219 0.000000500 -0.000001751 7 1 -0.019777264 0.006688309 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.036793513 RMS 0.010037651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045151838 RMS 0.011334254 Search for a local minimum. Step number 2 out of a maximum of 31 on scan point 34 out of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-06 DEPred=-1.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 3.1674D-01 2.3808D-02 Trust test= 1.00D+00 RLast= 7.94D-03 DXMaxT set to 1.88D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01374 0.02387 0.04961 0.06138 0.08490 Eigenvalues --- 0.10280 0.16000 0.16000 0.16725 0.16944 Eigenvalues --- 0.18557 0.32681 0.42821 0.444041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.37378764D-02 Quartic linear search produced a step of -0.00661. Iteration 1 RMS(Cart)= 0.00006504 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.25D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93250 0.00000 -0.00000 -0.00001 -0.00001 1.93249 R2 1.93250 0.00000 -0.00000 -0.00001 -0.00001 1.93249 R3 3.31272 0.00002 -0.00001 0.00003 0.00002 3.31274 R4 2.84192 -0.00000 -0.00001 -0.00001 -0.00002 2.84190 R5 2.84192 -0.00000 -0.00001 -0.00001 -0.00002 2.84190 R6 2.86181 0.00000 -0.00001 0.00001 -0.00000 2.86180 A1 1.88894 0.00000 0.00001 0.00006 0.00007 1.88902 A2 2.05593 0.00000 0.00001 0.00008 0.00009 2.05602 A3 2.05593 0.00000 0.00001 0.00008 0.00009 2.05602 A4 1.77063 0.01129 0.00000 -0.00002 -0.00002 1.77061 A5 1.77063 0.01129 0.00000 -0.00002 -0.00002 1.77061 A6 2.47523 -0.04515 -0.00000 0.00000 0.00000 2.47523 A7 1.93794 -0.00011 -0.00001 0.00003 0.00002 1.93796 A8 1.74335 0.01333 -0.00000 0.00002 0.00002 1.74337 A9 1.74335 0.01333 -0.00000 0.00002 0.00002 1.74337 D1 0.98472 -0.00350 -0.00001 -0.00015 -0.00017 0.98455 D2 2.98313 0.00350 -0.00002 -0.00014 -0.00016 2.98297 D3 -1.15767 -0.00000 -0.00002 -0.00015 -0.00016 -1.15783 D4 -2.98313 -0.00350 0.00002 0.00014 0.00016 -2.98297 D5 -0.98472 0.00350 0.00001 0.00015 0.00017 -0.98455 D6 1.15767 0.00000 0.00002 0.00015 0.00016 1.15783 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000132 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-4.458190D-09 Optimization completed.