Orca 6.0.1 RELEASE 1 2 3 4 5 16s9p3d2f1g 10s9p7d3f1g 16s9p3d2f1g 16s9p3d2f1g 7s3p2d1f 8s5p3d2f1g 8s6p4d3f1g 8s5p3d2f1g 8s5p3d2f1g 4s3p2d1f 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 59 60 61 62 63 64 C C C C C C C C C Rh C C C C F F F F B C C C C C C F F F F F C C C C C C C C C C F H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 2 1 1 1 1 3 3 3 3 4 1 1 1 1 1 1 3 3 3 3 3 1 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 1 Rh ECP Def2-ECP 9 Rh 1 652.0108320000002 AuxInfo=1/0/N:34,35,33,32,31,1,2,4,3,20,11,12,21,22,14,13,23,24,25,19,15,18,27,26,16,17,28,30,29;36,37,38,40,39,5,6,7,8,9;41;10;65/E:(13,14)(17,18)(23,24)(27,28);(1,2,3,4,5)(6,7,8,9,10);;;/CRV:1.3,2.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3;6.3,7.3,8.3,9.3,10.3;;;/rA:65nCC3C3CCC3CCCRhC3C3C3C3FFFFBC3C3C3C3C3C3FFFFFCCCC3C3CCCCCFHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;;s5;s5;s6;s7s8;s1s5s7s8s9;s2;s3;s12;s11s13;s11;s14;s13;s12;s3s4;s19;s20;s20;s21;s22;s23s24;s22;s21;s23;s25;s24;s4;s1;s31s32;s32;s31s34;s5;s6;s7;s9;s8;;s4;s36;s36;s36;s38;s38;s38;s39;s39;s39;s40;s40;s40;s37;s37;s37;s41;s32;s33;s33;s34;s35;s31;s10;/rC:-.5854,.2689,2.0957;-1.4316,1.2835,1.4317;-2.2358,.7659,.3782;-.9313,-1.0926,1.441;3.363,-.8872,.9318;3.2072,-.8058,2.3826;3.2613,.412,.3924;2.9605,.5342,2.7248;2.9022,1.3063,1.4901;1.272,-.0014,1.2447;-1.4487,2.6386,1.7084;-2.9459,1.6561,-.4236;-2.9398,3.0169,-.158;-2.1946,3.5035,.9185;-.691,3.16,2.6958;-2.1874,4.8147,1.1626;-3.6278,3.8763,-.9182;-3.6435,1.2344,-1.485;-2.0473,-.7617,.3508;-2.8845,-1.8501,-.3842;-4.2652,-1.7365,-.5707;-2.3084,-3.0428,-.8334;-5.0237,-2.7102,-1.2047;-3.03,-4.0282,-1.4891;-4.3974,-3.8582,-1.6743;-1.0003,-3.2711,-.6472;-4.9249,-.678,-.0815;-6.3433,-2.5672,-1.3537;-5.1081,-4.8037,-2.2858;-2.4362,-5.1418,-1.9279;-1.3982,-1.9555,2.6762;-.873,.0344,3.6114;-2.1358,-.8643,3.4921;.1235,-.9957,4.1107;-.1879,-2.1722,3.5583;3.6889,-2.1386,.1861;3.3996,-1.9682,3.2966;3.5111,.8211,-1.0221;2.8276,2.7949,1.4226;2.8423,1.1442,4.0819;-.1213,-.6365,-1.7219;-.058,-1.6116,.9383;4.7617,-2.3634,.2569;3.1471,-2.9985,.5904;3.4334,-2.0499,-.8722;4.5737,1.0568,-1.1665;3.2433,.0282,-1.7249;2.9329,1.7086,-1.2889;3.8209,3.2354,1.5887;2.4687,3.1313,.4473;2.1496,3.1905,2.1831;3.6656,1.8505,4.2479;1.9065,1.7022,4.1922;2.8898,.3933,4.873;4.4603,-2.2497,3.3343;3.0754,-1.7484,4.3155;2.8446,-2.8454,2.9503;.3252,-.2003,-.9932;-.9663,.9489,4.2003;-2.4918,-1.229,4.4605;-2.9577,-.3878,2.9444;.9713,-.7736,4.7442;.3629,-3.1034,3.6324;-1.9631,-2.8475,2.3947;.6185,.815,.0732;/R:/0/N:37,36,40,38,39,35,34,33,6,31,32,2,3,20,11,12,21,22,14,13,23,24,25,4,5,8,7,9,1,19,15,18,27,26,16,17,28,30,29,10;41/E:(2,3)(4,5)(17,18)(21,22)(25,26)(27,28)(33,34)(37,38);/CRV:6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,40.6; 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 Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 11.400000 RI-approximation to the Coulomb term is turned on functions 2313 RIJ-COSX (HFX calculated with COS-X)) on IntName CpSRhH2R_sH57F40_2_21ts_ircf_sps HFTyp RHF Charge 0 Mult 1 NEL 310 Dim 3236 ENuc 5636.1049095822 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. 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0 1 r2SCAN0 d4 ma-def2-qzvp SP TIGHTSCF AIM NBO SMD(toluene) pal nprocs 20 maxcore 3000 652.0108320000002 AuxInfo=1/0/N:34,35,33,32,31,1,2,4,3,20,11,12,21,22,14,13,23,24,25,19,15,18,27,26,16,17,28,30,29;36,37,38,40,39,5,6,7,8,9;41;10;65/E:(13,14)(17,18)(23,24)(27,28);(1,2,3,4,5)(6,7,8,9,10);;;/CRV:1.3,2.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3;6.3,7.3,8.3,9.3,10.3;;;/rA:65nCC3C3CCC3CCCRhC3C3C3C3FFFFBC3C3C3C3C3C3FFFFFCCCC3C3CCCCCFHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;;s5;s5;s6;s7s8;s1s5s7s8s9;s2;s3;s12;s11s13;s11;s14;s13;s12;s3s4;s19;s20;s20;s21;s22;s23s24;s22;s21;s23;s25;s24;s4;s1;s31s32;s32;s31s34;s5;s6;s7;s9;s8;;s4;s36;s36;s36;s38;s38;s38;s39;s39;s39;s40;s40;s40;s37;s37;s37;s41;s32;s33;s33;s34;s35;s31;s10;/rC:-.5854,.2689,2.0957;-1.4316,1.2835,1.4317;-2.2358,.7659,.3782;-.9313,-1.0926,1.441;3.363,-.8872,.9318;3.2072,-.8058,2.3826;3.2613,.412,.3924;2.9605,.5342,2.7248;2.9022,1.3063,1.4901;1.272,-.0014,1.2447;-1.4487,2.6386,1.7084;-2.9459,1.6561,-.4236;-2.9398,3.0169,-.158;-2.1946,3.5035,.9185;-.691,3.16,2.6958;-2.1874,4.8147,1.1626;-3.6278,3.8763,-.9182;-3.6435,1.2344,-1.485;-2.0473,-.7617,.3508;-2.8845,-1.8501,-.3842;-4.2652,-1.7365,-.5707;-2.3084,-3.0428,-.8334;-5.0237,-2.7102,-1.2047;-3.03,-4.0282,-1.4891;-4.3974,-3.8582,-1.6743;-1.0003,-3.2711,-.6472;-4.9249,-.678,-.0815;-6.3433,-2.5672,-1.3537;-5.1081,-4.8037,-2.2858;-2.4362,-5.1418,-1.9279;-1.3982,-1.9555,2.6762;-.873,.0344,3.6114;-2.1358,-.8643,3.4921;.1235,-.9957,4.1107;-.1879,-2.1722,3.5583;3.6889,-2.1386,.1861;3.3996,-1.9682,3.2966;3.5111,.8211,-1.0221;2.8276,2.7949,1.4226;2.8423,1.1442,4.0819;-.1213,-.6365,-1.7219;-.058,-1.6116,.9383;4.7617,-2.3634,.2569;3.1471,-2.9985,.5904;3.4334,-2.0499,-.8722;4.5737,1.0568,-1.1665;3.2433,.0282,-1.7249;2.9329,1.7086,-1.2889;3.8209,3.2354,1.5887;2.4687,3.1313,.4473;2.1496,3.1905,2.1831;3.6656,1.8505,4.2479;1.9065,1.7022,4.1922;2.8898,.3933,4.873;4.4603,-2.2497,3.3343;3.0754,-1.7484,4.3155;2.8446,-2.8454,2.9503;.3252,-.2003,-.9932;-.9663,.9489,4.2003;-2.4918,-1.229,4.4605;-2.9577,-.3878,2.9444;.9713,-.7736,4.7442;.3629,-3.1034,3.6324;-1.9631,-2.8475,2.3947;.6185,.815,.0732;/R:/0/N:37,36,40,38,39,35,34,33,6,31,32,2,3,20,11,12,21,22,14,13,23,24,25,4,5,8,7,9,1,19,15,18,27,26,16,17,28,30,29,10;41/E:(2,3)(4,5)(17,18)(21,22)(25,26)(27,28)(33,34)(37,38);/CRV:6.3,7.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,40.6; Epsilon 2.3741 Refrac 1.4961 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM C Rh F B H 1.8500 1.9500 1.7300 1.9200 1.2000 Element-dependent radii Solvent: TOLUENE Soln 1.4961 Soln25 1.4936 Sola 0.0000 Solb 0.1400 Solg 40.2000 Solc 0.8570 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 5015 Cavity Volume 3705.5000 Cavity Surface-area 1951.7940 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -2253.00121032785773 5636.10490958221817 -7889.08373427454444 -14367.61825990281977 6478.53452562827533 -0.01505889163817 -4426.59459354487171 2173.59338321701398 2.03653297241516 155.000414108222 155.000414108222 310.000828216444 -206.575046939512 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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