Orca 6.1.0 RELEASE 1 2 3 4 11s6p2d1f 11s3p 11s6p2d1f 5s1p 5s3p2d1f 5s3p 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 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 C C C C C C C C C C Li N C C C N C C C N C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H C C C C C C C C C C 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 1 2 3 1 1 1 3 1 1 1 3 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 397.2713999999998 AuxInfo=1/0/N:4,9,10,6,5,2,7,1,3,8;70,62,64,71,69,66,65,67,63,68;13,23,21,22,17,14,19,15,18,12,20,16;11/E:2*(2,3);(1,2,3,4)(6,7)(8,9)(10,11);/CRV:4.3,5.3,7.3,9.3;1.3,5.3,6.3,7.3,8.3,9.3,10.3;;/rA:87nCCC3CC3C3C3CCCLi3N4CCCN4CCCN4CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHCC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s6;s1s7;s8;s8;;s11;s12;s12;s14;s11s15;s16;s16;s18;s11s19;s20;s20;s12;s1;s1;s2;s5;s6;s7;s4;s4;s4;s10;s10;s10;s9;s9;s9;s22;s22;s22;s21;s21;s21;s19;s19;s18;s18;s15;s15;s14;s14;s23;s23;s23;s13;s13;s13;s17;s17;s17;;s62;s63;s63;s65;s66;s67;s68;s69;s68;s64;s64;s64;s62;s62;s62;s65;s66;s67;s71;s71;s71;s69;s70;s70;s2;/rC:-.9052,5.1891,10.6377;-.6835,5.9798,9.3579;-.3021,7.4258,9.4548;-.5267,8.1867,8.1799;.219,8.0523,10.5199;.5692,7.544,11.8466;.6151,6.2912,12.3151;.3039,5.0149,11.5731;-.0325,3.9224,12.5915;1.5423,4.5871,10.779;3.3397,6.6024,11.3737;4.5172,5.5362,12.8351;3.7187,5.3724,14.0469;5.6196,6.4773,13.0558;5.1554,7.9183,13.1957;4.3654,8.364,12.0443;3.5505,9.522,12.3936;5.2121,8.6621,10.8809;4.4811,8.4516,9.5662;3.9862,7.0827,9.4065;5.0694,6.1278,9.1762;3.0604,7.0225,8.278;5.055,4.2362,12.4321;-1.2379,4.1905,10.3398;-1.7263,5.6334,11.2087;-1.6045,5.9251,8.768;.4231,9.1132,10.3959;.8296,8.3258,12.5548;.8965,6.1719,13.3589;-1.5934,8.2369,7.9431;-.0466,7.673,7.3408;-.1389,9.2046,8.232;1.8615,5.3657,10.0823;1.3496,3.7011,10.1717;2.3709,4.3402,11.4486;.7825,3.7831,13.3069;-.199,2.9668,12.0897;-.9345,4.1708,13.1573;2.6618,6.0131,8.1664;3.557,7.294,7.3354;2.2302,7.7077,8.4439;5.6131,6.346,8.2457;4.653,5.1234,9.1064;5.7873,6.135,9.996;3.6174,9.1193,9.5145;5.1497,8.7282,8.7369;6.0947,8.0235,10.9127;5.5803,9.6962,10.9261;4.5325,8.0203,14.0859;6.0322,8.562,13.3552;6.3042,6.384,12.2103;6.195,6.2025,13.9528;4.2427,3.5285,12.2678;5.7207,3.8204,13.2016;5.6137,4.3241,11.5002;3.2432,6.3102,14.3355;4.3313,5.0221,14.8906;2.9333,4.6375,13.8692;2.9345,9.8223,11.5453;2.8855,9.2744,13.2212;4.1671,10.3828,12.6904;8.4178,3.1825,9.4515;7.0917,2.5544,9.7739;7.0879,1.6629,10.9826;6.0045,2.7733,9.0065;4.6619,2.2722,9.1414;3.6413,2.6772,8.3037;2.304,2.2743,8.2996;1.3348,2.8815,7.448;1.4287,3.9108,6.5622;1.8659,1.2133,9.2718;6.0821,1.3693,11.2849;7.6555,.7412,10.8042;7.5659,2.1535,11.839;8.3623,3.8012,8.5529;8.7779,3.8164,10.2728;9.1974,2.4284,9.2855;6.1536,3.4358,8.1515;4.4505,1.5444,9.9188;3.9222,3.411,7.5453;.7982,.9999,9.1726;2.4013,.2645,9.1317;2.0408,1.4977,10.3222;.3362,2.4487,7.5405;.5679,4.2042,5.973;2.3612,4.4234,6.3479;.0658,5.4807,8.7286;/R:/0/N:4,9,10,6,5,2,7,1,3,8;70,62,64,71,69,66,65,67,63,68;13,23,21,22,17,14,19,15,18,11,12,20,16/E:2*(2,3);(1,2,3,4)(6,7)(8,9)(11,12)/CRV:4.3,5.3,7.3,9.3;1.3,5.3,6.3,7.3,8.3,9.3,10.3;10.3,11.4,12.4,13.4 Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 2211 RIJ-COSX (HFX calculated with COS-X)) on IntName 8bLi_SMD HFTyp RHF Charge 0 Mult 1 NEL 252 Dim 1330 ENuc 3796.5130062360 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 WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 2211 RIJ-COSX (HFX calculated with COS-X)) on IntName 8bLi_SMD HFTyp RHF Charge 0 Mult 1 NEL 252 Dim 1330 ENuc 3796.0690555345 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 6 6 6 6 6 6 6 6 6 6 3 7 6 6 6 7 6 6 6 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 397.2713999999998 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0 1 Opt wB97X-D3 def2-TZVP FREQ SMD(benzene) DEFGRID3 maxcore 3000 pal nprocs 30 397.2713999999998 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( 0.0s) Cavity surface points 6231 Cavity Volume 3732.4480 Cavity Surface-area 2116.8378 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.6s 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 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 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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23 0 24 1 2 1 25 1 86 2 3 2 4 3 29 3 30 3 31 4 5 4 26 5 6 5 27 6 7 6 28 7 8 7 9 8 35 8 36 8 37 9 32 9 33 9 34 10 11 10 15 10 19 11 12 11 13 11 22 12 55 12 56 12 57 13 14 13 50 13 51 14 15 14 48 14 49 15 16 15 17 16 58 16 59 16 60 17 18 17 46 17 47 18 19 18 44 18 45 19 20 19 21 20 41 20 42 20 43 21 38 21 39 21 40 22 52 22 53 22 54 61 62 61 74 61 75 61 76 62 63 62 64 63 71 63 72 63 73 64 65 64 77 65 66 65 78 66 67 66 79 67 68 67 70 68 69 68 83 69 84 69 85 70 80 70 81 70 82 -0.061638234 -1309.489277861426 6.836709249 -6.315075579 0.521633670 -2.694531757 8.886064331 6.191532574 2.829484469 1.849205492 4.678689961 SCF 7.778002125 19.770110245 298.15 1.00 451.71 -1309.48927786 0.78822957 0.03919557 0.00141627 0.00141627 -1308.65902018 0.04202811 0.78822957 0.83025768 -1308.65902018 0.00094421 -1308.65807597 0.00000000 0.07046878 0.01746146 0.02100680 0.10893704 -1308.65807597 -0.10893704 -1308.76701301 0.72226485