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:1,7,14,3,10,6,13,5,17/E:(1,2)(3,6)(4,5)(7,8)/CRV:3.3,6.3,9.2/rA:21nCHCHCC3CHHCHHCC3HHH2HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s5s13;s14;s1;s13;s5;/rC:-2.0014,.6789,.0977;-2.2051,.8697,1.1557;-1.8144,-.9257,-.1341;-2.6366,-1.4289,.3777;-.4478,-1.3345,.4019;.6934,-1.2745,-.3639;2.005,-.676,.0872;2.2125,-.8775,1.1425;2.8528,-1.0121,-.5125;1.8199,.9236,-.1336;1.8951,1.1451,-1.203;2.6362,1.4323,.3823;.4462,1.3149,.4065;-.7002,1.2921,-.3561;.5372,-1.2259,-1.4457;-1.8921,-1.1372,-1.2052;.0045,.0031,.1939;-.5554,1.28,-1.4402;-2.856,1.0092,-.4954;.3435,1.3624,1.4937;-.3444,-1.4087,1.4873; 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_13 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 422 ENuc 382.7996813190 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 2.136e-04 Time for diagonalization 0.053 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.178 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:1,7,14,3,10,6,13,5,17/E:(1,2)(3,6)(4,5)(7,8)/CRV:3.3,6.3,9.2/rA:21nCHCHCC3CHHCHHCC3HHH2HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s5s13;s14;s1;s13;s5;/rC:-2.0014,.6789,.0977;-2.2051,.8697,1.1557;-1.8144,-.9257,-.1341;-2.6366,-1.4289,.3777;-.4478,-1.3345,.4019;.6934,-1.2745,-.3639;2.005,-.676,.0872;2.2125,-.8775,1.1425;2.8528,-1.0121,-.5125;1.8199,.9236,-.1336;1.8951,1.1451,-1.203;2.6362,1.4323,.3823;.4462,1.3149,.4065;-.7002,1.2921,-.3561;.5372,-1.2259,-1.4457;-1.8921,-1.1372,-1.2052;.0045,.0031,.1939;-.5554,1.28,-1.4402;-2.856,1.0092,-.4954;.3435,1.3624,1.4937;-.3444,-1.4087,1.4873; 1 1 DSD-PBEP86/2013 cc-pVTZ EnGrad D3BJ RIJCOSX verytightscf cc-pVTZ/C def2/J soscf maxcore 4000 %pal nprocs 128 -0.00728 -0.00928 -0.01656 0.01128 0.00258 0.01386 -0.06424 0.02680 -0.03744 0.04322 0.10986 -0.00728 -0.00874 -0.01602 0.01128 0.00196 0.01324 -0.06424 0.03259 -0.03165 0.03786 0.09624 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 0.109304 -0.004517 0.115022 -0.000992 0.124119 0.160973 0.108683 -0.004660 0.000330 0.115088 -0.006255 -0.001187 0.122992 0.166926 0.003367 -0.006179 -0.012821 0.003187 0.000447 0.003908 0.002266 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 0.110324 -0.004841 0.116000 -0.001161 0.125004 0.159617 0.109716 -0.004993 0.000121 0.116074 -0.006627 -0.001359 0.124017 0.165274 0.002801 -0.006546 -0.011961 0.002620 0.000242 0.003663 0.002017 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 6.2264 0.8362 6.2403 0.8228 6.0774 6.0447 6.2253 0.8373 0.8227 6.2388 0.8403 0.8230 6.0791 6.0425 0.8216 0.8397 0.9141 0.8187 0.8225 0.8140 0.8126 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2264 0.1638 -0.2403 0.1772 -0.0774 -0.0447 -0.2253 0.1627 0.1773 -0.2388 0.1597 0.1770 -0.0791 -0.0425 0.1784 0.1603 0.0859 0.1813 0.1775 0.1860 0.1874 3.8324 0.9798 3.8554 0.9737 3.7249 3.7326 3.8324 0.9804 0.9732 3.8551 0.9808 0.9740 3.7275 3.7281 0.9809 0.9803 1.1420 0.9793 0.9733 0.9816 0.9805 3.8324 0.9798 3.8554 0.9737 3.7249 3.7326 3.8324 0.9804 0.9732 3.8551 0.9808 0.9740 3.7275 3.7281 0.9809 0.9803 1.1420 0.9793 0.9733 0.9816 0.9805 -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 0.9616 0.8829 0.9863 0.9639 0.9628 0.9814 0.9641 1.4705 0.3052 0.9371 0.9831 0.9471 0.2370 0.9622 0.9640 0.8863 0.9647 0.9631 0.9783 1.4629 0.3241 0.9369 0.2313 0.9463 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 4 20 5 6 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 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 6.2269 0.8360 6.2409 0.8224 6.0755 6.0458 6.2257 0.8371 0.8224 6.2394 0.8402 0.8226 6.0771 6.0439 0.8218 0.8395 0.9155 0.8189 0.8221 0.8139 0.8125 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2269 0.1640 -0.2409 0.1776 -0.0755 -0.0458 -0.2257 0.1629 0.1776 -0.2394 0.1598 0.1774 -0.0771 -0.0439 0.1782 0.1605 0.0845 0.1811 0.1779 0.1861 0.1875 3.8876 0.9850 3.9105 0.9786 3.7783 3.7845 3.8875 0.9856 0.9780 3.9101 0.9862 0.9788 3.7808 3.7802 0.9863 0.9857 1.1499 0.9846 0.9780 0.9863 0.9853 3.7014 0.9522 3.7225 0.9464 3.5639 3.5689 3.7019 0.9528 0.9460 3.7228 0.9528 0.9467 3.5671 3.5645 0.9524 0.9523 1.0892 0.9509 0.9461 0.9532 0.9523 0.1863 0.0328 0.1880 0.0322 0.2144 0.2157 0.1856 0.0328 0.0320 0.1873 0.0334 0.0322 0.2137 0.2157 0.0339 0.0334 0.0606 0.0337 0.0320 0.0331 0.0330 0.9362 0.8456 0.9507 0.9390 0.9378 0.9457 0.9382 1.3951 0.2920 0.9119 0.9475 0.9214 0.2252 0.9367 0.9391 0.8492 0.9388 0.9381 0.9425 1.3882 0.3104 0.9117 0.2195 0.9208 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 16 4 20 5 6 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 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 -0.226435 0.163790 -0.240310 0.177222 -0.077373 -0.044716 -0.225284 0.162715 0.177316 -0.238802 0.159693 0.177006 -0.079149 -0.042491 0.178383 0.160317 0.085866 0.181306 0.177546 0.186006 0.187394 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 -0.226855 0.163984 -0.240851 0.177595 -0.075509 -0.045801 -0.225730 0.162905 0.177647 -0.239362 0.159848 0.177371 -0.077075 -0.043941 0.178176 0.160477 0.084546 0.181080 0.177882 0.186125 0.187491 96.0856 AuxInfo=1/0/N:1,7,14,3,10,6,13,5,17/E:(1,2)(3,6)(4,5)(7,8)/CRV:3.3,6.3,9.2/rA:21nCHCHCC3CHHCHHCC3HHH2HHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s5s13;s14;s1;s13;s5;/rC:-2.0014,.6789,.0977;-2.2051,.8697,1.1557;-1.8144,-.9257,-.1341;-2.6366,-1.4289,.3777;-.4478,-1.3345,.4019;.6934,-1.2745,-.3639;2.005,-.676,.0872;2.2125,-.8775,1.1425;2.8528,-1.0121,-.5125;1.8199,.9236,-.1336;1.8951,1.1451,-1.203;2.6362,1.4323,.3823;.4462,1.3149,.4065;-.7002,1.2921,-.3561;.5372,-1.2259,-1.4457;-1.8921,-1.1372,-1.2052;.0045,.0031,.1939;-.5554,1.28,-1.4402;-2.856,1.0092,-.4954;.3435,1.3624,1.4937;-.3444,-1.4087,1.4873; -311.09145863 382.79968132 -693.89113995 -1165.49570228 471.60456232 -620.75789983 309.66644120 2.00460178 30.000069214751 30.000069214751 60.000138429502 -14.114919815484 -0.949190345044 -15.064110160527 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 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