Orca 6.1.0 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s1p 5s5p2d1f 5s3p2d1f 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 S C N O C N O C H C H C C H C H C H H H C C H C H C H C H C H 1 2 3 4 2 3 4 2 5 2 5 2 2 5 2 5 2 5 5 5 2 2 5 2 5 2 5 2 5 2 5 260.22699999999986 AuxInfo=1/0/N:17,26,24,28,22,30,10,13,8,15,12,21,5,2,6,3,7,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.1/rA:31nSC3N2OC3N2O1C3HC3HC3C3HC3HCHHHC3C3HC3HC3HC3HC3H/rB:;s1;s2s3;s1;s1s2;s1;s5;s8;s8;s10;s10;s12;s13;s5s13;s15;s12;s17;s17;s17;s2;s21;s22;s22;s24;s24;s26;s26;s28;s21s28;s30;/rC:.7492,2.4733,-4.0394;1.4309,1.7715,-1.9098;-.4625,2.0554,-3.1123;.1143,1.817,-1.8334;.716,1.4488,-5.4462;1.9658,2.0218,-3.0723;.884,3.8265,-4.5021;.5019,.0835,-5.2699;.3437,-.3161,-4.2755;.4949,-.7408,-6.3798;.3331,-1.8052,-6.2579;.6911,-.2189,-7.6635;.9042,1.1518,-7.8095;1.061,1.5626,-8.7996;.9199,1.9946,-6.7072;1.0858,3.0574,-6.8172;.6516,-1.1228,-8.8591;1.0675,-.632,-9.7377;1.2051,-2.0429,-8.6695;-.3794,-1.4045,-9.0844;2.1693,1.4522,-.6911;1.4868,1.1326,.4843;.405,1.1207,.4959;2.2053,.8294,1.6307;1.6809,.5809,2.544;3.5969,.8431,1.6053;4.1541,.6052,2.5025;4.2757,1.1612,.4324;5.3576,1.1719,.4161;3.5648,1.4674,-.7175;4.0776,1.7206,-1.6363; Method DFT(GTOs) Functional kind Exchange Functional name Minnesota MN15 hybrid exchange functional Functional family Hybrid MGGA Functional refs [ 0] H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016), doi: 10.1039/C6SC00705H Fraction of HF Exchange 0.4400 Functional external parameters 41 Parameter 0 _CC000 = 7.385224e-02 : CC000 Parameter 1 _CC001 = -8.399762e-01 : CC001 Parameter 2 _CC002 = -3.082660e+00 : CC002 Parameter 3 _CC003 = -1.028813e+00 : CC003 Parameter 4 _CC004 = -8.116973e-01 : CC004 Parameter 5 _CC005 = -6.340439e-02 : CC005 Parameter 6 _CC010 = 2.548055e+00 : CC010 Parameter 7 _CC011 = -5.031579e+00 : CC011 Parameter 8 _CC012 = 3.170216e-01 : CC012 Parameter 9 _CC013 = 2.981868e+00 : CC013 Parameter 10 _CC014 = -7.495037e-01 : CC014 Parameter 11 _CC020 = 2.318257e-01 : CC020 Parameter 12 _CC021 = 1.261961e+00 : CC021 Parameter 13 _CC022 = 1.665921e+00 : CC022 Parameter 14 _CC023 = 7.483305e+00 : CC023 Parameter 15 _CC030 = -2.544246e+00 : CC030 Parameter 16 _CC031 = 1.384720e+00 : CC031 Parameter 17 _CC032 = 6.902570e+00 : CC032 Parameter 18 _CC100 = 1.657399e+00 : CC100 Parameter 19 _CC101 = 2.985267e+00 : CC101 Parameter 20 _CC102 = 6.893913e+00 : CC102 Parameter 21 _CC103 = 2.489814e+00 : CC103 Parameter 22 _CC104 = 1.454725e+00 : CC104 Parameter 23 _CC110 = -5.054324e+00 : CC110 Parameter 24 _CC111 = 2.352733e+00 : CC111 Parameter 25 _CC112 = 1.299104e+00 : CC112 Parameter 26 _CC113 = 1.203168e+00 : CC113 Parameter 27 _CC120 = 1.215959e-01 : CC120 Parameter 28 _CC121 = 8.048348e+00 : CC121 Parameter 29 _CC122 = 2.191204e+01 : CC122 Parameter 30 _CC200 = -1.852336e+00 : CC200 Parameter 31 _CC201 = -3.472274e+00 : CC201 Parameter 32 _CC202 = -1.564591e+00 : CC202 Parameter 33 _CC203 = -2.295788e+00 : CC203 Parameter 34 _CC210 = 3.666483e+00 : CC210 Parameter 35 _CC211 = 1.087075e+01 : CC211 Parameter 36 _CC212 = 9.696691e+00 : CC212 Parameter 37 _CC300 = 6.307011e-01 : CC300 Parameter 38 _CC301 = -5.058252e-01 : CC301 Parameter 39 _CC302 = -3.562355e+00 : CC302 Parameter 40 _ax = 4.400000e-01 : exact exchange Functional kind Correlation Functional name Minnesota MN15 correlation functional Functional family MGGA Functional refs [ 0] H. S. Yu, X. He, S. L. Li, and D. G. Truhlar., Chem. Sci. 7, 5032-5051 (2016), doi: 10.1039/C6SC00705H Functional external parameters 24 Parameter 0 _a0 = 1.093251e+00 : a0 Parameter 1 _a1 = -2.697350e-01 : a1 Parameter 2 _a2 = 6.368998e+00 : a2 Parameter 3 _a3 = -2.453371e-01 : a3 Parameter 4 _a4 = -1.587103e+00 : a4 Parameter 5 _a5 = 1.246989e-01 : a5 Parameter 6 _a6 = 1.605820e+00 : a6 Parameter 7 _a7 = 4.662060e-01 : a7 Parameter 8 _a8 = 3.484979e+00 : a8 Parameter 9 _a9 = 0.000000e+00 : a9 Parameter 10 _a10 = 0.000000e+00 : a10 Parameter 11 _a11 = 0.000000e+00 : a11 Parameter 12 _b0 = 1.427425e+00 : b0 Parameter 13 _b1 = -3.578837e+00 : b1 Parameter 14 _b2 = 7.398728e+00 : b2 Parameter 15 _b3 = 3.927811e+00 : b3 Parameter 16 _b4 = 2.789805e+00 : b4 Parameter 17 _b5 = 4.988320e+00 : b5 Parameter 18 _b6 = 3.079464e+00 : b6 Parameter 19 _b7 = 3.521637e+00 : b7 Parameter 20 _b8 = 4.769672e+00 : b8 Parameter 21 _b9 = 0.000000e+00 : b9 Parameter 22 _b10 = 0.000000e+00 : b10 Parameter 23 _b11 = 0.000000e+00 : b11 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.440000 ScalDFX 1.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName 21_FREQ_LibXC_MN15__DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 667 ENuc 1492.8631024835 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) 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 0 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 16 6 7 8 6 7 8 6 1 6 1 6 6 1 6 1 6 1 1 1 6 6 1 6 1 6 1 6 1 6 1 260.22699999999986 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AuxInfo=1/0/N:17,26,24,28,22,30,10,13,8,15,12,21,5,2,6,3,7,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,17.1/rA:31nSC3N2OC3N2O1C3HC3HC3C3HC3HCHHHC3C3HC3HC3HC3HC3H/rB:;s1;s2s3;s1;s1s2;s1;s5;s8;s8;s10;s10;s12;s13;s5s13;s15;s12;s17;s17;s17;s2;s21;s22;s22;s24;s24;s26;s26;s28;s21s28;s30;/rC:.7492,2.4733,-4.0394;1.4309,1.7715,-1.9098;-.4625,2.0554,-3.1123;.1143,1.817,-1.8334;.716,1.4488,-5.4462;1.9658,2.0218,-3.0723;.884,3.8265,-4.5021;.5019,.0835,-5.2699;.3437,-.3161,-4.2755;.4949,-.7408,-6.3798;.3331,-1.8052,-6.2579;.6911,-.2189,-7.6635;.9042,1.1518,-7.8095;1.061,1.5626,-8.7996;.9199,1.9946,-6.7072;1.0858,3.0574,-6.8172;.6516,-1.1228,-8.8591;1.0675,-.632,-9.7377;1.2051,-2.0429,-8.6695;-.3794,-1.4045,-9.0844;2.1693,1.4522,-.6911;1.4868,1.1326,.4843;.405,1.1207,.4959;2.2053,.8294,1.6307;1.6809,.5809,2.544;3.5969,.8431,1.6053;4.1541,.6052,2.5025;4.2757,1.1612,.4324;5.3576,1.1719,.4161;3.5648,1.4674,-.7175;4.0776,1.7206,-1.6363; Epsilon 47.3810 Refrac 1.4170 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 S C N O H 2.1600 2.0400 1.8600 1.8240 1.3200 Element-dependent radii Solvent: DIMETHYLSULFOXIDE Calculating surface done! ( 0.0s) Cavity surface points 2919 Cavity Volume 2057.9007 Cavity Surface-area 1073.5266 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1198.02983377308465 1492.86310248348718 -2690.87003012836931 -4602.13961325477521 1911.26958312640591 -0.02290673790951 -2389.11546679097910 1191.08563301789445 2.00583014399863 70.999999044134 70.999999044134 141.999998088268 -74.600403728188 -3.767164739328 -78.367568467516 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 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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6.2229 0.8109 6.1462 0.7934 6.4427 0.8491 0.8390 0.8324 6.0415 6.1440 0.8064 6.1970 0.8150 6.1385 0.8143 6.1996 0.8151 6.1444 0.8111 16.0000 6.0000 7.0000 8.0000 6.0000 7.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 0.6359 0.3208 -0.3668 -0.0952 -0.0029 -0.3331 -0.4265 -0.1752 0.2125 -0.2016 0.1917 0.1042 -0.2229 0.1891 -0.1462 0.2066 -0.4427 0.1509 0.1610 0.1676 -0.0415 -0.1440 0.1936 -0.1970 0.1850 -0.1385 0.1857 -0.1996 0.1849 -0.1444 0.1889 5.7867 4.1757 2.5035 2.2978 3.8178 2.9912 2.0812 4.0008 0.9551 3.9328 0.9567 3.7857 3.9880 0.9570 4.0159 0.9669 3.8327 0.9583 0.9479 0.9426 3.8213 3.9361 0.9668 3.9390 0.9610 3.9281 0.9577 3.9445 0.9610 3.9502 0.9758 5.7867 4.1757 2.5035 2.2978 3.8178 2.9912 2.0812 4.0008 0.9551 3.9328 0.9567 3.7857 3.9880 0.9570 4.0159 0.9669 3.8327 0.9583 0.9479 0.9426 3.8213 3.9361 0.9668 3.9390 0.9610 3.9281 0.9577 3.9445 0.9610 3.9502 0.9758 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.4528 0.9792 1.1780 1.9526 1.2794 1.6390 1.0438 0.8432 1.3393 1.3925 0.9073 1.5037 0.9278 1.3655 1.4154 0.9042 0.9259 1.4818 0.9013 0.9878 0.9726 0.9444 1.3578 1.3560 0.9230 1.4533 0.9478 1.4153 0.9442 1.4149 0.9476 1.4599 0.9220 0 2 0 4 0 5 0 6 1 3 1 5 1 20 2 3 4 7 4 14 7 8 7 9 9 10 9 11 11 12 11 16 12 13 12 14 14 15 16 17 16 18 16 19 20 21 20 29 21 22 21 23 23 24 23 25 25 26 25 27 27 28 27 29 29 30 -1198.029833773085 4.020266487 -2.751292794 1.268973693 -11.697017312 9.259167920 -2.437849392 -7.573480995 7.439492442 -0.133988554 SCF 2.751609861 6.994036441 298.15 1.00 272.32 -1198.02983377 0.23569007 0.01335824 0.00141627 0.00141627 -1197.77795292 0.01619078 0.23569007 0.25188085 -1197.77795292 0.00094421 -1197.77700872 0.00000000 0.02381705 0.01612214 0.02029008 0.06022927 -1197.77700872 -0.06022927 -1197.83723799 0.19259579