Orca 6.1.1 RELEASE 1 2 3 4 12s6p3d1f 12s7p3d1f 15s9p4d1f 12s7p3d1f 6s3p3d1f 6s4p3d1f 6s5p4d1f 6s4p3d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C F F F F F F F F F F C F F P O O C C C C C C F F F F F F F F F F F F F F 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 701.0594441999996 AuxInfo=1/0/N:3,25,4,24,1,26,5,23,2,27,16,22,10,11,34,35,12,13,32,33,8,9,36,37,14,15,30,31,6,7,41,38,39,40,17,18,28,29,20,21,19/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(29,30,31,32,33,34)(35,36,37,38)(39,40)/CRV:39.1,40.1,41.4/rA:41nCCCCCFFFFFFFFFFCFFP4O1O1CCCCCCFFFFFFFFFFFFFF/rB:s1;s1;s3;s4;s2;s2;s1;s1;s3;s3;s4;s4;s5;s5;s5;s16;s16;s16;s19;s19;s19;s22;s23;s24;s25;s26;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s2;/rC:.701,-5.2727,4.3036;1.6028,-5.7052,5.5;1.1221,-3.8882,3.718;-.0133,-3.231,2.8694;.5168,-2.0998,1.9277;1.4063,-6.993,5.7758;2.8934,-5.5438,5.2354;.7905,-6.2137,3.3491;-.5713,-5.2598,4.735;2.2343,-4.078,2.9931;1.4481,-3.0716,4.7374;-.6147,-4.187,2.1393;-.9314,-2.7619,3.7334;1.1459,-2.7037,.9068;1.44,-1.3874,2.5992;-.5888,-1.1527,1.4313;-1.7062,-1.8684,1.1671;-.9053,-.3458,2.473;;1.4652,0,0;-.8571,1.1851,0;-.6363,-1.1604,-1.4066;.1077,-.7202,-2.6745;-.6241,-1.089,-4.0061;.318,-1.0252,-5.2507;-.4746,-.9552,-6.5937;.4035,-1.3584,-7.8179;-1.9672,-1.0274,-1.6065;-.4289,-2.4875,-1.2338;1.335,-1.2679,-2.7;.2712,.6154,-2.6668;-1.6601,-.2558,-4.2072;-1.1267,-2.3357,-3.9516;1.1257,.0446,-5.2022;1.1057,-2.1163,-5.2726;-1.5469,-1.7643,-6.5761;-.9207,.2964,-6.7911;.5977,-2.6714,-7.8581;-.2051,-1.0083,-8.9493;1.5893,-.7624,-7.799;1.3124,-5.0132,6.5957; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 2011 RIJ-COSX (HFX calculated with COS-X)) on IntName 6_6_PFPi_M-H_C000_OptFreq_Step1 HFTyp RHF Charge -1 Mult 1 NEL 338 Dim 1612 ENuc 6531.0355350869 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 2011 RIJ-COSX (HFX calculated with COS-X)) on IntName 6_6_PFPi_M-H_C000_OptFreq_Step1 HFTyp RHF Charge -1 Mult 1 NEL 338 Dim 1612 ENuc 6443.3282141632 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 B3LYP D3 TightOpt def2-TZVPPD def2/J RIJCOSX TightSCF defgrid3 xyzfile base "6_6_PFPi_M-H_C000_OptFreq_Step1" 701.0594441999996 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24 26 24 31 24 32 24 33 24 34 24 35 24 36 25 26 25 33 25 34 25 35 25 36 25 37 25 38 25 39 26 35 26 36 26 37 26 38 26 39 -0.082264604 -3545.317772720011 -0.116500136 0.490056418 0.373556282 5.011950132 -8.244597187 -3.232647055 1.316466953 -2.327447542 -1.010980588 SCF 3.407584633 8.661391804 Orca 6.1.1 RELEASE 1 2 3 4 12s6p3d1f 12s7p3d1f 15s9p4d1f 12s7p3d1f 6s3p3d1f 6s4p3d1f 6s5p4d1f 6s4p3d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C F F F F F F F F F F C F F P O O C C C C C C F F F F F F F F F F F F F F 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 701.0594441999996 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Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 2011 RIJ-COSX (HFX calculated with COS-X)) on IntName 6_6_PFPi_M-H_C000_OptFreq_Step2 HFTyp RHF Charge -1 Mult 1 NEL 338 Dim 1612 ENuc 6443.3282141632 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 B3LYP D3 Freq def2-TZVPPD def2/J RIJCOSX TightSCF defgrid3 CHELPG xyzfile -1 1 base "6_6_PFPi_M-H_C000_OptFreq_Step2" %chelpg grid 0.1 rmax 3.0 dipole true 0.00 0.00 0.00 0.00 0.00 0.00 11.36 18.26 20.69 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38 26 39 -0.082264604 -3545.317770950722 -0.116500136 0.489981495 0.373481359 5.011950132 -8.244567058 -3.232616926 1.316466953 -2.327458869 -1.010991916 SCF 3.407551199 8.661306821 298.15 1.00 701.05 -3545.31777095 0.15736764 0.03633769 0.00141627 0.00141627 -3545.12123308 0.03917023 0.15736764 0.19653787 -3545.12123308 0.00094421 -3545.12028887 0.00000000 0.06585832 0.01841941 0.02162931 0.10590703 -3545.12028887 -0.10590703 -3545.22619590 0.09157505 Orca 6.1.1 RELEASE 1 2 3 4 12s6p3d1f 12s7p3d1f 15s9p4d1f 12s7p3d1f 6s3p3d1f 6s4p3d1f 6s5p4d1f 6s4p3d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C C C C C F F F F F F F F F F C F F P O O C C C C C C F F F F F F F F F F F F F F 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 2 2 3 4 4 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 701.0594441999996 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Method Hartree-Fock(GTOs) IntName 6_6_PFPi_M-H_C000_OptFreq_Step3 HFTyp RHF Charge -1 Mult 1 NEL 338 Dim 1612 ENuc 6443.3282141632 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 DLPNO-CCSD(T) def2-TZVPPD def2-TZVPPD/C VeryTightSCF xyzfile -1 1 base "6_6_PFPi_M-H_C000_OptFreq_Step3" 701.0594441999996 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F C F F P O O C C C C C C F F F F F F F F F F F F F F 4.8776 5.5905 5.3349 5.4297 5.0191 9.3037 9.2945 9.3430 9.3392 9.3519 9.3698 9.3799 9.3669 9.3626 9.3563 5.2857 9.3795 9.3770 14.0466 8.8631 8.8894 4.9905 5.5148 5.2775 5.3083 4.9145 5.5751 9.3858 9.4171 9.3675 9.3523 9.3786 9.3669 9.3560 9.3689 9.3357 9.3433 9.2943 9.3026 9.2946 9.2944 6.0000 6.0000 6.0000 6.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 6.0000 9.0000 9.0000 15.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 1.1224 0.4095 0.6651 0.5703 0.9809 -0.3037 -0.2945 -0.3430 -0.3392 -0.3519 -0.3698 -0.3799 -0.3669 -0.3626 -0.3563 0.7143 -0.3795 -0.3770 0.9534 -0.8631 -0.8894 1.0095 0.4852 0.7225 0.6917 1.0855 0.4249 -0.3858 -0.4171 -0.3675 -0.3523 -0.3786 -0.3669 -0.3560 -0.3689 -0.3357 -0.3433 -0.2943 -0.3026 -0.2946 -0.2944 4.2433 3.7527 5.0090 4.4774 4.6957 0.8739 0.8887 0.7738 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26 37 26 38 26 39 -3531.765494696 -3540.775234580 0.011660458 DLPNO BASED -0.293119524 -9.302859408 -3540.775234580 -3541.068354103 -3541.068354103477 -0.116500136 0.500406193 0.383906057 5.011950132 -8.370126261 -3.358176129 1.316466953 -2.345675189 -1.029208236 SCF 3.533270491 8.980859868