Orca 6.1.0 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H 1 2 2 2 1 2 2 1 2 2 1 2 2 2 48.0428 AuxInfo=1/0/N:1,11,5,8/E:(1,2)(3,4)/rA:14nCHHHCHHCHHCHHH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;/rC:.5905,1.4377,-.512;-.3444,1.9974,-.5558;.7036,.9055,-1.4547;1.4058,2.1559,-.4409;.5905,.4835,.6765;1.5208,-.0898,.6862;.5755,1.0633,1.6009;-.5905,-.4835,.6765;-1.5208,.0898,.6862;-.5755,-1.0633,1.6009;-.5905,-1.4377,-.512;.3444,-1.9974,-.5558;-1.4058,-2.1559,-.4409;-.7036,-.9055,-1.4547; Method DFT(GTOs) Functional kind Exchange Functional name Gradient-regulated connection-based correction for the PBE exchange Functional family GGA Functional refs [ 0] Éric Brémond, I. Ciofini, and C. Adamo., Mol. Phys. 114, 1059-1065 (2016), doi: 10.1080/00268976.2015.1132788 Functional external parameters 0 Functional kind Correlation Functional name Tognetti, Cortona, Adamo (revised) Functional family GGA Functional refs [ 0] V. Tognetti, P. Cortona, and C. Adamo., Chem. Phys. Lett. 460, 536 (2008), doi: 10.1016/j.cplett.2008.06.032 Functional external parameters 0 PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 306 IntName trans HFTyp RHF Charge 0 Mult 1 NEL 34 Dim 528 ENuc 133.1146415837 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 0 1 def2-qzvpp rijcosx tightscf defgrid3 pal nproc 4 method method dft exchange GGA_X_PBETRANS correlation GGA_C_REVTCA 48.0428 AuxInfo=1/0/N:1,11,5,8/E:(1,2)(3,4)/rA:14nCHHHCHHCHHCHHH/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;/rC:.5905,1.4377,-.512;-.3444,1.9974,-.5558;.7036,.9055,-1.4547;1.4058,2.1559,-.4409;.5905,.4835,.6765;1.5208,-.0898,.6862;.5755,1.0633,1.6009;-.5905,-.4835,.6765;-1.5208,.0898,.6862;-.5755,-1.0633,1.6009;-.5905,-1.4377,-.512;.3444,-1.9974,-.5558;-1.4058,-2.1559,-.4409;-.7036,-.9055,-1.4547; -158.44704553069494 133.11464158371342 -291.56168711440836 -474.82517834837319 183.26349123396483 -316.36816461204086 157.92111908134592 2.00333031105914 16.999994158202 16.999994158202 33.999988316403 -24.362851635139 -1.076638378697 -25.439490013835 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -269.1226 -269.1192 -268.9035 -268.9035 -19.5382 -17.5925 -15.5817 -13.6971 -11.0074 -10.9518 -9.9573 -9.1364 -9.0487 -8.4912 -7.5939 -7.5484 -7.5358 0.1064 0.6985 0.8051 0.8876 1.6889 1.8023 2.1261 2.2351 2.3656 2.7041 3.4063 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H -0.082582 0.023621 0.034353 0.013819 0.009168 0.004916 -0.003289 0.009154 0.004918 -0.003289 -0.082589 0.023621 0.013820 0.034358 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H 0.232179 -0.065254 -0.069097 -0.069147 0.086893 -0.057108 -0.058466 0.086893 -0.057108 -0.058466 0.232179 -0.065254 -0.069147 -0.069097 0 1 2 3 4 5 6 7 8 9 10 11 12 13 C H H H C H H C H H C H H H 6.0826 0.9764 0.9656 0.9862 5.9908 0.9951 1.0033 5.9908 0.9951 1.0033 6.0826 0.9764 0.9862 0.9656 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 -0.0826 0.0236 0.0344 0.0138 0.0092 0.0049 -0.0033 0.0092 0.0049 -0.0033 -0.0826 0.0236 0.0138 0.0344 3.6657 0.9960 0.9937 0.9983 3.6161 0.9933 0.9881 3.6160 0.9933 0.9881 3.6657 0.9960 0.9983 0.9937 3.6657 0.9960 0.9937 0.9983 3.6161 0.9933 0.9881 3.6160 0.9933 0.9881 3.6657 0.9960 0.9983 0.9937 -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 0.9348 0.9367 0.9417 0.8447 0.9334 0.9379 0.8605 0.9334 0.9379 0.8447 0.9348 0.9417 0.9367 0 1 0 2 0 3 0 4 4 5 4 6 4 7 7 8 7 9 7 10 10 11 10 12 10 13 -158.447045530695 -0.000000000 -0.000000001 -0.000000001 -0.000000000 -0.000000021 -0.000000021 -0.892765526 0.933294144 0.040528619 SCF 0.040528619 0.103015562