Orca 5.0.3 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9899,.5659,.1013;-2.1662,.7475,1.1666;-1.8641,-.9705,-.1746;-2.6611,-1.5219,.3313;-.4622,-1.2688,.3311;.6375,-1.2118,-.4602;1.929,-.6855,.0726;2.0741,-.9463,1.1262;2.7976,-1.0376,-.4931;1.8398,.8678,-.0836;1.8975,1.1328,-1.146;2.6851,1.3527,.413;.5091,1.4505,.511;-.6451,1.0839,-.3106;.5296,-1.2945,-1.5426;-1.9346,-1.1674,-1.2492;.3702,1.1904,1.5637;-.5281,1.283,-1.3804;-2.7951,1.0199,-.4874;.6147,2.5512,.4427;-.3294,-1.2666,1.4145; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation P86 LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.440000 ScalLDAC 0.440000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 14.200000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_83 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 381.3313263245 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off 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 Smallest eigenvalue 2.066e-04 Time for diagonalization 0.050 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.186 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 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1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.202701 0.168097 -0.200891 0.172931 -0.142510 -0.160319 -0.211114 0.153099 0.168464 -0.226065 0.143963 0.171091 -0.215671 0.071609 0.201250 0.156712 0.163560 0.229108 0.177355 0.197606 0.184425 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.202942 0.168288 -0.201547 0.173265 -0.139409 -0.157633 -0.210972 0.153246 0.168869 -0.226648 0.144132 0.171401 -0.214583 0.064371 0.201039 0.156819 0.163735 0.228586 0.177641 0.198000 0.184340 96.0856 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113.9559 114.5186 114.6559 115.0498 115.2825 115.9813 116.2008 116.4284 116.6896 117.1567 117.2807 117.6338 118.1752 118.5264 118.6816 119.4595 119.6797 120.1761 120.4281 120.8378 121.7298 122.7502 123.2140 123.3238 123.6760 124.1576 124.5285 125.3139 125.4904 126.4151 127.3778 127.7062 128.0627 128.6436 129.4585 129.9402 131.1367 131.5630 131.9897 132.4286 133.1438 133.6465 133.9266 134.2510 134.9707 135.9160 136.0821 136.3066 136.6120 137.3356 137.6943 137.8911 138.7500 139.8480 140.1627 141.0247 141.9427 142.0597 143.0019 143.9062 144.9326 145.2444 145.9305 146.3714 147.0928 147.8399 148.0039 148.9364 149.2063 149.4927 149.8950 150.0455 150.5032 150.6542 151.9873 152.0987 154.4808 155.6282 156.6181 157.8836 158.0382 162.8488 163.1886 164.6945 165.2822 166.0289 166.5451 167.7994 302.0915 309.9343 337.3438 341.6172 356.9335 358.7456 364.5384 376.7220 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.225176 0.176244 -0.226053 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3.8573 0.9811 3.8960 0.9751 3.8294 3.8377 3.9103 0.9853 0.9770 3.8826 0.9831 0.9724 3.9075 3.5912 0.9703 0.9861 0.9842 0.9588 0.9759 0.9656 0.9801 3.6786 0.9488 3.7153 0.9431 3.6074 3.6164 3.7329 0.9522 0.9447 3.6969 0.9493 0.9398 3.7263 3.4068 0.9371 0.9530 0.9514 0.9280 0.9436 0.9310 0.9466 0.1787 0.0324 0.1806 0.0320 0.2220 0.2212 0.1774 0.0331 0.0322 0.1856 0.0339 0.0326 0.1812 0.1844 0.0332 0.0331 0.0327 0.0307 0.0323 0.0346 0.0335 0.9300 0.8589 0.9354 0.9197 0.9327 0.9071 0.9377 1.5069 0.2124 0.9149 0.9462 0.1623 0.9071 0.9364 0.9294 0.8770 0.9325 0.9272 0.8653 1.0230 0.9255 0.8643 0.8961 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -0.014274060 -311.835185042277 0.51931 -0.89541 -0.37610 1.91260 -1.10904 0.80356 0.14891 -0.28217 -0.13325 0.89717 2.28043