Orca 6.0.0 RELEASE 1 2 3 4 17s11p7d1f 11s6p2d1f 11s6p2d1f 5s1p 6s4p4d1f 5s3p2d1f 5s3p2d1f 3s1p 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 Cr N C H N C C C N C H N C C C N N C C H H N N C C C C N N C C H H N N C C C C H H H H H H H H C N C N C N C N C N C N 1 2 3 4 2 3 3 3 2 3 4 2 3 3 3 2 2 3 3 4 4 2 2 3 3 3 3 2 2 3 3 4 4 2 2 3 3 3 3 4 4 4 4 4 4 4 4 3 2 3 2 3 2 3 2 3 2 3 2 616.3949000000002 AuxInfo=1/0/N:6,24,25,3,18,19,56,54,58,7,26,27,8,57,55,59,2,16,17,5,22,23;13,36,37,10,30,31,52,48,50,14,38,39,15,53,49,51,9,28,29,12,34,35;1/E:2*(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)(20,21,22);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.3,11.3,12.3,14.1,15.1,16.1,17-1,18-1,19-1;/rA:59nCrNC3HNC3C3CNC3HNC3C3CNNC3C3HHNNC3C3C3C3NNC3C3HHNNC3C3C3C3HHHHHHHHC2N1C2N1C2N1C2N1C2N1C2N1/rB:s1;s2;s3;s2;s3;s5s6;s5;s1;s9;s10;s9;s10;s12s13;s12;s1;s1;s16;s17;s18;s19;s8s16;s8s17;s18;s19;s22s24;s23s25;s1;s1;s28;s29;s30;s31;s15s28;s15s29;s30;s31;s34s36;s35s37;s15;s8;s36;s25;s13;s6;s24;s37;s38;s48;s39;s50;s14;s52;s26;s54;s7;s56;s27;s58;/rC:.0001,-.0006,-.0004;.6432,1.4784,1.2669;1.1813,2.6958,1.1426;1.3548,3.107,.1599;.5487,1.2591,2.6045;1.4414,3.2551,2.3994;1.0228,2.3151,3.3141;.0001,.0002,3.0659;-.9423,1.2868,-1.26;-1.73,2.3641,-1.1376;-1.9955,2.7261,-.1564;-.8035,1.0977,-2.6014;-2.0938,2.8629,-2.3968;-1.4906,2.0385,-3.3144;.0009,-.0004,-3.0661;-1.6038,-.1675,1.2675;.9429,-1.2877,1.2601;-2.9264,-.317,1.1437;1.7328,-2.3633,1.1378;-3.3711,-.3591,.1612;1.9982,-2.7255,.1567;-1.3659,-.1423,2.605;.804,-1.0983,2.6014;-3.5375,-.398,2.4007;2.0986,-2.8606,2.3971;-2.5151,-.2797,3.315;1.4941,-2.0369,3.3146;-.6426,-1.479,-1.2675;1.604,.167,-1.2669;-1.1854,-2.6944,-1.1437;2.9269,.3136,-1.1426;-1.3594,-3.1059,-.1612;3.3713,.3554,-.16;-.5476,-1.2596,-2.6051;1.3666,.1423,-2.6046;-1.4487,-3.2519,-2.4006;3.5387,.393,-2.3993;-1.0268,-2.3131,-3.3151;2.5165,.2763,-3.3141;.0011,-.0003,-4.155;.0003,.0004,4.1548;-1.8815,-4.2148,-2.6147;2.7239,-3.7122,2.6075;-2.7173,3.7159,-2.6069;1.8706,4.2197,2.6132;-4.5863,-.5188,2.6149;4.5879,.5118,-2.613;-1.0228,-2.3156,-4.3942;-1.0185,-2.3183,-5.552;2.5181,.271,-4.3933;2.5198,.2652,-5.5511;-1.4907,2.0388,-4.3931;-1.4907,2.0392,-5.5509;-2.5162,-.2744,4.3942;-2.5175,-.2687,5.5519;1.0186,2.318,4.3933;1.0141,2.3211,5.551;1.4942,-2.0369,4.3933;1.4944,-2.0369,5.551;/R:/0/N:6,24,25,13,36,37,3,18,19,10,30,31,56,54,58,52,48,50,7,26,27,14,38,39,8,15,1,57,55,59,53,49,51,2,16,17,9,28,29,5,22,23,12,34,35/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)(28,29,30,31,32,33)(34,35,36,37,38,39)(40,41,42,43,44,45)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1,30.1,31.1,32.1,33.1 Method DFT(GTOs) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off NL short-range parameter 12.300000 RI-approximation to the Coulomb term is turned on functions 2399 IntName s52_r2scan_ls HFTyp UHF Charge 2 Mult 3 NEL 318 Dim 1493 ENuc 6377.4113420544 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 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS 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) Functional kind Exchange Functional name Re-regularized SCAN exchange by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 6 Parameter 0 _c1 = 6.670000e-01 : c1 parameter Parameter 1 _c2 = 8.000000e-01 : c2 parameter Parameter 2 _d = 1.240000e+00 : d parameter Parameter 3 _k1 = 6.500000e-02 : k1 parameter Parameter 4 _eta = 1.000000e-03 : eta parameter Parameter 5 _dp2 = 3.610000e-01 : dp2 parameter Functional kind Correlation Functional name Re-regularized SCAN correlation by Furness et al Functional family MGGA Functional refs [ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405 [ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun., J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077 Functional external parameters 1 Parameter 0 _eta = 1.000000e-03 : Regularization parameter PostSCFGGA off NL short-range parameter 12.300000 RI-approximation to the Coulomb term is turned on functions 2399 IntName s52_r2scan_ls HFTyp UHF Charge 2 Mult 3 NEL 318 Dim 1493 ENuc 6256.6513602370 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 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS 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 24 7 6 1 7 6 6 6 7 6 1 7 6 6 6 7 7 6 6 1 1 7 7 6 6 6 6 7 7 6 6 1 1 7 7 6 6 6 6 1 1 1 1 1 1 1 1 6 7 6 7 6 7 6 7 6 7 6 7 616.3949000000002 AuxInfo=1/0/N:6,24,25,3,18,19,56,54,58,7,26,27,8,57,55,59,2,16,17,5,22,23;13,36,37,10,30,31,52,48,50,14,38,39,15,53,49,51,9,28,29,12,34,35;1/E:2*(1,2,3)(4,5,6)(7,8,9)(10,11,12)(14,15,16)(17,18,19)(20,21,22);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.2,10.3,11.3,12.3,14.1,15.1,16.1,17-1,18-1,19-1;/rA:59nCrNC3HNC3C3CNC3HNC3C3CNNC3C3HHNNC3C3C3C3NNC3C3HHNNC3C3C3C3HHHHHHHHC2N1C2N1C2N1C2N1C2N1C2N1/rB:s1;s2;s3;s2;s3;s5s6;s5;s1;s9;s10;s9;s10;s12s13;s12;s1;s1;s16;s17;s18;s19;s8s16;s8s17;s18;s19;s22s24;s23s25;s1;s1;s28;s29;s30;s31;s15s28;s15s29;s30;s31;s34s36;s35s37;s15;s8;s36;s25;s13;s6;s24;s37;s38;s48;s39;s50;s14;s52;s26;s54;s7;s56;s27;s58;/rC:.0001,-.0006,-.0004;.6432,1.4784,1.2669;1.1813,2.6958,1.1426;1.3548,3.107,.1599;.5487,1.2591,2.6045;1.4414,3.2551,2.3994;1.0228,2.3151,3.3141;.0001,.0002,3.0659;-.9423,1.2868,-1.26;-1.73,2.3641,-1.1376;-1.9955,2.7261,-.1564;-.8035,1.0977,-2.6014;-2.0938,2.8629,-2.3968;-1.4906,2.0385,-3.3144;.0009,-.0004,-3.0661;-1.6038,-.1675,1.2675;.9429,-1.2877,1.2601;-2.9264,-.317,1.1437;1.7328,-2.3633,1.1378;-3.3711,-.3591,.1612;1.9982,-2.7255,.1567;-1.3659,-.1423,2.605;.804,-1.0983,2.6014;-3.5375,-.398,2.4007;2.0986,-2.8606,2.3971;-2.5151,-.2797,3.315;1.4941,-2.0369,3.3146;-.6426,-1.479,-1.2675;1.604,.167,-1.2669;-1.1854,-2.6944,-1.1437;2.9269,.3136,-1.1426;-1.3594,-3.1059,-.1612;3.3713,.3554,-.16;-.5476,-1.2596,-2.6051;1.3666,.1423,-2.6046;-1.4487,-3.2519,-2.4006;3.5387,.393,-2.3993;-1.0268,-2.3131,-3.3151;2.5165,.2763,-3.3141;.0011,-.0003,-4.155;.0003,.0004,4.1548;-1.8815,-4.2148,-2.6147;2.7239,-3.7122,2.6075;-2.7173,3.7159,-2.6069;1.8706,4.2197,2.6132;-4.5863,-.5188,2.6149;4.5879,.5118,-2.613;-1.0228,-2.3156,-4.3942;-1.0185,-2.3183,-5.552;2.5181,.271,-4.3933;2.5198,.2652,-5.5511;-1.4907,2.0388,-4.3931;-1.4907,2.0392,-5.5509;-2.5162,-.2744,4.3942;-2.5175,-.2687,5.5519;1.0186,2.318,4.3933;1.0141,2.3211,5.551;1.4942,-2.0369,4.3933;1.4944,-2.0369,5.551;/R:/0/N:6,24,25,13,36,37,3,18,19,10,30,31,56,54,58,52,48,50,7,26,27,14,38,39,8,15,1,57,55,59,53,49,51,2,16,17,9,28,29,5,22,23,12,34,35/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)(28,29,30,31,32,33)(34,35,36,37,38,39)(40,41,42,43,44,45)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2,17.2,18.2,19.3,20.3,21.3,22.3,23.3,24.3,28.1,29.1,30.1,31.1,32.1,33.1 2 3 DEFGRID3 R2SCAN DEF2-TZVP OPT FREQ output Print[ P_Basis ] 2 Print[ P_MOs ] 1 616.3949000000002 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616.3949000000002 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616.3949000000002 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616.3949000000002 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616.3949000000002 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3.9167 0.9652 0.9652 0.9572 0.9586 0.9586 0.9572 0.9572 0.9572 3.8981 3.0160 3.8980 3.0161 3.9069 3.0237 3.8980 3.0161 3.8981 3.0161 3.9070 3.0236 4.6958 2.9032 3.9544 0.9691 3.2925 3.8326 3.9165 3.6661 2.9163 3.9457 0.9713 3.2633 3.8415 3.9095 3.6663 2.9031 2.9163 3.9542 3.9457 0.9691 0.9713 3.2932 3.2633 3.8327 3.8415 3.9166 3.9096 2.9032 2.9031 3.9544 3.9542 0.9691 0.9691 3.2925 3.2933 3.8327 3.8327 3.9165 3.9166 0.9652 0.9652 0.9572 0.9586 0.9586 0.9572 0.9572 0.9572 3.8980 3.0160 3.8980 3.0161 3.9067 3.0231 3.8980 3.0160 3.8980 3.0160 3.9068 3.0231 1.8496 0.0030 0.0001 0.0000 0.0001 0.0000 0.0001 0.0017 0.0029 0.0019 0.0000 0.0002 0.0006 0.0020 0.0017 0.0030 0.0029 0.0001 0.0019 0.0000 0.0000 0.0001 0.0002 0.0000 0.0006 0.0001 0.0020 0.0030 0.0030 0.0001 0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0006 0.0000 0.0000 0.0000 0.0000 0.0002 0.0006 0.5956 0.6425 0.5956 0.6425 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-0.000121682 0.000095428 -0.000026254 SCF 0.000103817 0.000263882 298.15 1.00 630.52 -3028.18928222 0.39707622 0.03448826 0.00141627 0.00141627 -3027.75488520 0.03732080 0.39707622 0.43439702 -3027.75488520 0.00094421 -3027.75394099 0.00103729 0.06180933 0.01791875 0.02147914 0.10224451 -3027.75394099 -0.10224451 -3027.85618550 0.33309672