Orca 6.0.0 RELEASE 1 2 3 4 5 17s11p7d1f 11s6p2d1f 11s6p2d1f 11s10p8d2f 5s1p 6s4p4d1f 5s3p2d1f 5s3p2d1f 6s5p3d2f 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 Cr N C I N C C C N C I N C C N N C C I I N N C C C C N N C C I I N N C C C C H H C H H H H H H I I I I I I 1 2 3 4 2 3 3 3 2 3 4 2 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 5 5 3 5 5 5 5 5 5 4 4 4 4 4 4 1 I ECP Def2-ECP 3 I 1 10 I 1 18 I 1 19 I 1 30 I 1 31 I 1 47 I 1 48 I 1 49 I 1 50 I 1 51 I 1 52 I 1 1 I ECP Def2-ECP 3 I 1 10 I 1 18 I 1 19 I 1 30 I 1 31 I 1 47 I 1 48 I 1 49 I 1 50 I 1 51 I 1 52 I 1 1983.1441399999999 AuxInfo=1/0/N:6,23,24,3,17,18,7,25,26,8,4,19,20,52,51,53,2,15,16,5,21,22;35,36,41,29,30,10,37,38,13,14,31,32,11,48,49,50,27,28,9,33,34,12;1/E:2*(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18-1,19-1;/rA:53nCrN2C3INC3C3CNC3INC3CNNC3C3IINNC3C3C3C3N2NC3C3IINNC3C3C3C3HHC3HHHHHHIIIIII/rB:;s2;s3;s2;s3;s5s6;s5;s1;s9;s10;s9;s12;s12;s1;s1;s15;s16;s17;s18;s8s15;s8s16;s17;s18;s21s23;s22s24;;s1;s27;s28;s29;s30;s14s27;s14s28;s29;s30;s33s35;s34s36;s14;s8;s10s13;s35;s23;s6;s36;s41;s24;s37;s38;s13;s25;s7;s26;/rC:.0622,-.0438,-.0004;.7927,1.681,1.5074;1.3226,2.8987,1.5134;1.6945,3.6715,.0507;.6281,1.3759,2.8218;1.511,3.4041,2.8102;1.0527,2.3971,3.6278;.0626,.1066,3.1917;-.9035,1.1937,-1.4193;-1.6822,2.2797,-1.3855;-2.1295,2.9936,.0807;-.7556,.9148,-2.7496;-1.4319,1.8218,-3.5134;.0615,-.1915,-3.1935;-1.5493,-.1478,1.3655;1.0276,-1.281,1.4195;-2.8748,-.3028,1.289;1.8103,-2.364,1.3873;-3.6528,-.4822,-.2015;2.2564,-3.0815,-.0774;-1.2893,-.0438,2.7038;.8825,-.9978,2.7492;-3.4846,-.3022,2.5486;2.1785,-2.7933,2.6674;-2.4412,-.1373,3.4303;1.5654,-1.8988,3.5143;-.6633,-1.7697,-1.5104;1.6742,.0597,-1.3676;-1.2052,-2.9822,-1.5179;2.9997,.2157,-1.2919;-1.5716,-3.7589,-.0559;3.7791,.394,.1981;-.5069,-1.4598,-2.8246;1.4138,-.0453,-2.7057;-1.4102,-3.479,-2.8155;3.6089,.2148,-2.5517;-.9491,-2.4723,-3.632;2.5652,.0491,-3.4329;.1007,-.1524,-4.2838;.0229,.0686,4.2821;-2.0442,2.7155,-2.665;-1.8288,-4.4256,-3.1128;-4.5304,-.4104,2.7806;1.9186,4.3559,3.1063;4.6546,.323,-2.7841;-2.6581,3.5592,-2.9307;2.7965,-3.6336,2.9343;-.882,-2.3721,-5.316;2.5683,-.0348,-5.116;-1.4319,1.7489,-5.1971;-2.4451,-.0548,5.1135;.9709,2.3052,5.3116;1.5706,-1.8188,5.1977;/R:/0/N:6,35,23,24,36,41,3,29,7,37,25,26,38,13,17,18,30,10,8,14,1,4,31,52,48,51,53,49,50,19,20,32,11,2,27,5,33,21,22,34,12,15,16,28,9/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(22,23)(24,25)(26,27,28,29)(30,31,32,33)(34,35)(36,37)(38,39,40,41)(42,43,44,45)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,34.2,35.2 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 2441 IntName s58_r2scan_hs HFTyp UHF Charge 2 Mult 5 NEL 534 Dim 1685 ENuc 14992.3054886120 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 2441 IntName s58_r2scan_hs HFTyp UHF Charge 2 Mult 5 NEL 534 Dim 1685 ENuc 14291.0833576771 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 53 7 6 6 6 7 6 53 7 6 6 7 7 6 6 53 53 7 7 6 6 6 6 7 7 6 6 53 53 7 7 6 6 6 6 1 1 6 1 1 1 1 1 1 53 53 53 53 53 53 1983.1441399999999 AuxInfo=1/0/N:6,23,24,3,17,18,7,25,26,8,4,19,20,52,51,53,2,15,16,5,21,22;35,36,41,29,30,10,37,38,13,14,31,32,11,48,49,50,27,28,9,33,34,12;1/E:2*(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18-1,19-1;/rA:53nCrN2C3INC3C3CNC3INC3CNNC3C3IINNC3C3C3C3N2NC3C3IINNC3C3C3C3HHC3HHHHHHIIIIII/rB:;s2;s3;s2;s3;s5s6;s5;s1;s9;s10;s9;s12;s12;s1;s1;s15;s16;s17;s18;s8s15;s8s16;s17;s18;s21s23;s22s24;;s1;s27;s28;s29;s30;s14s27;s14s28;s29;s30;s33s35;s34s36;s14;s8;s10s13;s35;s23;s6;s36;s41;s24;s37;s38;s13;s25;s7;s26;/rC:.0622,-.0438,-.0004;.7927,1.681,1.5074;1.3226,2.8987,1.5134;1.6945,3.6715,.0507;.6281,1.3759,2.8218;1.511,3.4041,2.8102;1.0527,2.3971,3.6278;.0626,.1066,3.1917;-.9035,1.1937,-1.4193;-1.6822,2.2797,-1.3855;-2.1295,2.9936,.0807;-.7556,.9148,-2.7496;-1.4319,1.8218,-3.5134;.0615,-.1915,-3.1935;-1.5493,-.1478,1.3655;1.0276,-1.281,1.4195;-2.8748,-.3028,1.289;1.8103,-2.364,1.3873;-3.6528,-.4822,-.2015;2.2564,-3.0815,-.0774;-1.2893,-.0438,2.7038;.8825,-.9978,2.7492;-3.4846,-.3022,2.5486;2.1785,-2.7933,2.6674;-2.4412,-.1373,3.4303;1.5654,-1.8988,3.5143;-.6633,-1.7697,-1.5104;1.6742,.0597,-1.3676;-1.2052,-2.9822,-1.5179;2.9997,.2157,-1.2919;-1.5716,-3.7589,-.0559;3.7791,.394,.1981;-.5069,-1.4598,-2.8246;1.4138,-.0453,-2.7057;-1.4102,-3.479,-2.8155;3.6089,.2148,-2.5517;-.9491,-2.4723,-3.632;2.5652,.0491,-3.4329;.1007,-.1524,-4.2838;.0229,.0686,4.2821;-2.0442,2.7155,-2.665;-1.8288,-4.4256,-3.1128;-4.5304,-.4104,2.7806;1.9186,4.3559,3.1063;4.6546,.323,-2.7841;-2.6581,3.5592,-2.9307;2.7965,-3.6336,2.9343;-.882,-2.3721,-5.316;2.5683,-.0348,-5.116;-1.4319,1.7489,-5.1971;-2.4451,-.0548,5.1135;.9709,2.3052,5.3116;1.5706,-1.8188,5.1977;/R:/0/N:6,35,23,24,36,41,3,29,7,37,25,26,38,13,17,18,30,10,8,14,1,4,31,52,48,51,53,49,50,19,20,32,11,2,27,5,33,21,22,34,12,15,16,28,9/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(22,23)(24,25)(26,27,28,29)(30,31,32,33)(34,35)(36,37)(38,39,40,41)(42,43,44,45)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,34.2,35.2 2 5 DEFGRID3 R2SCAN DEF2-TZVP OPT FREQ output Print[ P_Basis ] 2 Print[ P_MOs ] 1 1983.1441399999999 AuxInfo=1/0/N:6,23,24,3,17,18,7,25,26,8,4,19,20,52,51,53,2,15,16,5,21,22;35,36,41,29,30,10,37,38,13,14,31,32,11,48,49,50,27,28,9,33,34,12;1/E:2*(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16)(17,18,19)(20,21,22);/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,17.2,18-1,19-1;/rA:53nCrN2C3INC3C3CNC3INC3CNNC3C3IINNC3C3C3C3N2NC3C3IINNC3C3C3C3HHC3HHHHHHIIIIII/rB:;s2;s3;s2;s3;s5s6;s5;s1;s9;s10;s9;s12;s12;s1;s1;s15;s16;s17;s18;s8s15;s8s16;s17;s18;s21s23;s22s24;;s1;s27;s28;s29;s30;s14s27;s14s28;s29;s30;s33s35;s34s36;s14;s8;s10s13;s35;s23;s6;s36;s41;s24;s37;s38;s13;s25;s7;s26;/rC:.0622,-.0438,-.0004;.793,1.6817,1.5069;1.3243,2.9023,1.5086;1.7073,3.6986,.01;.6284,1.3766,2.8233;1.5115,3.4051,2.8086;1.0538,2.3999,3.6328;.0624,.1061,3.1927;-.9038,1.1954,-1.4188;-1.6841,2.2847,-1.3819;-2.1478,3.0239,.1187;-.7555,.9161,-2.7511;-1.4326,1.8246,-3.5192;.0617,-.1911,-3.1944;-1.5507,-.1488,1.3649;1.0279,-1.2827,1.4189;-2.8797,-.3048,1.2853;1.8123,-2.369,1.3838;-3.6862,-.4899,-.2405;2.2747,-3.1119,-.1154;-1.2903,-.0447,2.7053;.8825,-.999,2.7507;-3.4855,-.3038,2.549;2.1779,-2.795,2.6678;-2.4439,-.1386,3.4361;1.5661,-1.9016,3.5201;-.6636,-1.7705,-1.5099;1.6757,.0607,-1.367;-1.2069,-2.9858,-1.5131;3.0046,.2177,-1.2881;-1.5843,-3.786,-.0152;3.8125,.4016,.2371;-.5071,-1.4604,-2.8262;1.4147,-.0445,-2.7072;-1.4106,-3.48,-2.8139;3.6098,.2163,-2.5521;-.9503,-2.4751,-3.637;2.5679,.0503,-3.4386;.101,-.1519,-4.285;.0226,.068,4.2833;-2.0436,2.7172,-2.6654;-1.8294,-4.4268,-3.1101;-4.5312,-.4124,2.7809;1.9192,4.3571,3.1037;4.6554,.3249,-2.7845;-2.6572,3.5611,-2.931;2.7956,-3.6355,2.9346;-.8867,-2.3843,-5.367;2.5823,-.0343,-5.1676;-1.4389,1.7591,-5.2491;-2.4592,-.0555,5.1651;.9752,2.3177,5.3626;1.5779,-1.8288,5.2497;/R:/0/N:6,35,23,24,36,41,3,29,7,37,25,26,38,13,17,18,30,10,8,14,1,4,31,52,48,51,53,49,50,19,20,32,11,2,27,5,33,21,22,34,12,15,16,28,9/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(22,23)(24,25)(26,27,28,29)(30,31,32,33)(34,35)(36,37)(38,39,40,41)(42,43,44,45)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.4,34.2,35.2 1983.1441399999999 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1983.1441399999999 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1983.1441399999999 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1983.1441399999999 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1983.1441399999999 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1983.1441399999999 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1983.1441399999999 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1983.1441399999999 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C I I N N C C C C H H C H H H H H H I I I I I I 0.135276 -0.202348 -0.043371 0.125631 0.213512 -0.207953 0.038429 -0.198429 -0.134637 -0.044195 0.152802 0.152227 0.058356 -0.198513 -0.134406 -0.134265 -0.043497 -0.044784 0.152775 0.152886 0.152225 0.151914 -0.203313 -0.203292 0.058597 0.058379 -0.202391 -0.134195 -0.043359 -0.043774 0.125685 0.152758 0.213458 0.152014 -0.208095 -0.203622 0.038524 0.058654 0.149847 0.149801 -0.203042 0.200330 0.203524 0.200332 0.203495 0.203504 0.203494 0.148230 0.169115 0.169161 0.169169 0.148247 0.169129 4.127733 -0.021225 0.010764 0.004084 -0.003465 -0.004162 0.011159 0.020256 -0.091752 0.025858 0.002841 -0.002685 0.026105 0.020228 -0.092224 -0.091452 0.025897 0.025764 0.002789 0.002832 -0.002582 -0.002708 -0.009413 -0.009423 0.026166 0.026012 -0.021214 -0.091832 0.010764 0.025750 0.004081 0.002777 -0.003453 -0.002587 -0.004166 -0.009364 0.011158 0.026039 -0.000759 -0.000760 -0.009458 0.002020 0.000202 0.002022 0.000199 0.000209 0.000205 0.007085 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