Orca 6.1.x STABLE 1 2 3 12s6p3d1f 5s3p1d 12s7p3d1f 6s3p3d1f 3s3p1d 6s4p3d1f 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 C C C C C C H H H C H H H C C C C H C H C H H H C C H F F F 1 1 1 1 1 1 2 2 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 2 1 1 2 3 3 3 237.1557095999999 AuxInfo=1/0/N:21,17,19,6,15,16,5,1,3,14,4,2,25,10,26,28,29,30,12/E:(2,3)(5,6)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.2/rA:30nC3C3C3C3C3C3HHHCHH2HC3C3C3C3HC3HC3HHHCCHFFF/rB:s1;s2;s3;s4;s1s5;s3;s5;s6;s4;s10;s10;;;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s10s12s13s14;s2;s1;s26;s26;s26;/rC:-1.4939,-3.0901,.307;-.1471,-2.8676,.0391;.3391,-1.5774,-.0523;-.5318,-.4953,.1167;-1.8835,-.7218,.3996;-2.3592,-2.0175,.4918;1.3908,-1.4094,-.2544;-2.5604,.1059,.5773;-3.4021,-2.198,.7208;.029,.8455,.0143;1.1104,.9343,.095;-.2134,1.4132,-1.187;-1.7617,1.9496,-.3118;-.1419,3.3947,-.0758;-.9083,4.4415,-.597;1.0951,3.662,.5208;-.4332,5.7411,-.5428;-1.8738,4.2346,-1.0474;1.5627,4.9624,.5751;1.6816,2.8682,.9697;.8022,5.999,.0394;-1.0255,6.552,-.9489;2.515,5.1746,1.0456;1.1724,7.0166,.0881;-.6874,2.0393,-.1657;.7691,-4.0552,-.1704;-1.8639,-4.106,.3866;.5848,-4.978,.7838;2.0606,-3.6905,-.1523;.5244,-4.6388,-1.3544; Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 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 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1014 RIJ-COSX (HFX calculated with COS-X)) on IntName SP_ts3 HFTyp RHF Charge 1 Mult 1 NEL 128 Dim 879 ENuc 1190.3970370320 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 1.000e-12 Eh TCut 1.000e-13 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 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 6 6 1 9 9 9 237.1557095999999 AuxInfo=1/0/N:21,17,19,6,15,16,5,1,3,14,4,2,25,10,26,28,29,30,12/E:(2,3)(5,6)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.2/rA:30nC3C3C3C3C3C3HHHCHH2HC3C3C3C3HC3HC3HHHCCHFFF/rB:s1;s2;s3;s4;s1s5;s3;s5;s6;s4;s10;s10;;;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s10s12s13s14;s2;s1;s26;s26;s26;/rC:-1.4939,-3.0901,.307;-.1471,-2.8676,.0391;.3391,-1.5774,-.0523;-.5318,-.4953,.1167;-1.8835,-.7218,.3996;-2.3592,-2.0175,.4918;1.3908,-1.4094,-.2544;-2.5604,.1059,.5773;-3.4021,-2.198,.7208;.029,.8455,.0143;1.1104,.9343,.095;-.2134,1.4132,-1.187;-1.7617,1.9496,-.3118;-.1419,3.3947,-.0758;-.9083,4.4415,-.597;1.0951,3.662,.5208;-.4332,5.7411,-.5428;-1.8738,4.2346,-1.0474;1.5627,4.9624,.5751;1.6816,2.8682,.9697;.8022,5.999,.0394;-1.0255,6.552,-.9489;2.515,5.1746,1.0456;1.1724,7.0166,.0881;-.6874,2.0393,-.1657;.7691,-4.0552,-.1704;-1.8639,-4.106,.3866;.5848,-4.978,.7838;2.0606,-3.6905,-.1523;.5244,-4.6388,-1.3544; 1 1 wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3 pal nprocs 4 end %maxcore 8000 %scf guess moread 237.1557095999999 AuxInfo=1/0/N:21,17,19,6,15,16,5,1,3,14,4,2,25,10,26,28,29,30,12/E:(2,3)(5,6)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.2/rA:30nC3C3C3C3C3C3HHHCHH2HC3C3C3C3HC3HC3HHHCCHFFF/rB:s1;s2;s3;s4;s1s5;s3;s5;s6;s4;s10;s10;;;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s10s12s13s14;s2;s1;s26;s26;s26;/rC:-1.4939,-3.0901,.307;-.1471,-2.8676,.0391;.3391,-1.5774,-.0523;-.5318,-.4953,.1167;-1.8835,-.7218,.3996;-2.3592,-2.0175,.4918;1.3908,-1.4094,-.2544;-2.5604,.1059,.5773;-3.4021,-2.198,.7208;.029,.8455,.0143;1.1104,.9343,.095;-.2134,1.4132,-1.187;-1.7617,1.9496,-.3118;-.1419,3.3947,-.0758;-.9083,4.4415,-.597;1.0951,3.662,.5208;-.4332,5.7411,-.5428;-1.8738,4.2346,-1.0474;1.5627,4.9624,.5751;1.6816,2.8682,.9697;.8022,5.999,.0394;-1.0255,6.552,-.9489;2.515,5.1746,1.0456;1.1724,7.0166,.0881;-.6874,2.0393,-.1657;.7691,-4.0552,-.1704;-1.8639,-4.106,.3866;.5848,-4.978,.7838;2.0606,-3.6905,-.1523;.5244,-4.6388,-1.3544; -878.63101768934814 1190.39703703199257 -2069.02805353782878 -3544.00129983028819 1474.97324629245963 -1753.72886077368867 875.09784308434041 2.00403746236256 63.999986324164 63.999986324164 127.999972648329 -76.458617722345 -5.442970717815 -81.901588440160 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -677.6351 -677.5271 -677.4865 -289.5038 -286.7657 -286.5056 -284.6796 -284.3452 -284.3279 -284.3021 -284.1781 -284.0917 -283.8779 -283.8460 -283.8394 -283.5543 -283.4493 -283.4105 -42.3376 -39.9010 -39.7896 -32.9266 -31.7250 -30.9992 -29.1976 -28.8141 -28.0895 -27.9253 -26.1160 -25.6995 -24.5120 -24.2137 -23.9431 -23.3505 -22.5549 -22.3232 -22.2751 -21.9459 -21.1055 -20.6729 -20.4317 -20.2869 -19.5764 -19.5017 -19.0073 -18.8982 -18.7630 -18.6494 -18.4696 -18.2961 -18.0472 -17.7029 -17.6593 -17.5541 -17.1932 -17.0773 -16.7732 -16.3754 -16.2164 -16.0898 -14.3243 -13.9378 -13.4929 -13.2701 -5.1011 -2.7483 -2.5702 -2.1620 -2.0152 -1.5808 -1.2730 -1.0355 -0.9554 -0.5734 -0.5108 1.0000000 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 C C C C C C H H H C H H H C C C C H C H C H H H C C H F F F -0.359496 0.305005 -0.115647 0.592363 -0.150759 -0.229654 -0.091344 -0.080259 0.003741 0.643991 0.012078 0.047501 0.001848 0.375283 -0.164859 -0.076205 -0.110513 -0.075602 -0.197180 -0.089545 0.014927 0.019446 0.014176 0.035771 0.749009 0.645617 -0.061852 -0.219253 -0.235460 -0.203126 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 C C C C C C H H H C H H H C C C C H C H C H H H C C H F F F 0.119748 -0.052277 0.131139 -0.142771 0.089147 0.077230 0.034658 0.019570 0.022903 0.143599 0.052779 0.152361 0.051262 -0.163230 0.071023 0.070469 0.053433 0.023545 0.053942 0.015175 0.062987 0.018026 0.018124 0.020171 0.119971 -0.580463 0.039196 0.163420 0.151045 0.163819 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 C C C C C C H H H C H H H C C C C H C H C H H H C C H F F F 6.3595 5.6950 6.1156 5.4076 6.1508 6.2297 1.0913 1.0803 0.9963 5.3560 0.9879 0.9525 0.9982 5.6247 6.1649 6.0762 6.1105 1.0756 6.1972 1.0895 5.9851 0.9806 0.9858 0.9642 5.2510 5.3544 1.0619 9.2193 9.2355 9.2031 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 9.0000 9.0000 9.0000 -0.3595 0.3050 -0.1156 0.5924 -0.1508 -0.2297 -0.0913 -0.0803 0.0037 0.6440 0.0121 0.0475 0.0018 0.3753 -0.1649 -0.0762 -0.1105 -0.0756 -0.1972 -0.0895 0.0149 0.0194 0.0142 0.0358 0.7490 0.6456 -0.0619 -0.2193 -0.2355 -0.2031 3.4419 2.7276 2.4639 0.9553 3.2819 3.4872 1.0005 0.9621 0.9505 2.0694 0.9370 0.8993 0.9353 1.1581 3.2780 3.2619 3.4584 0.9816 3.4606 0.9665 3.3643 0.9348 0.9354 0.9252 2.0914 3.2494 1.0175 1.0279 1.0042 1.0169 3.4419 2.7276 2.4639 0.9553 3.2819 3.4872 1.0005 0.9621 0.9505 2.0694 0.9370 0.8993 0.9353 1.1581 3.2780 3.2619 3.4584 0.9816 3.4606 0.9665 3.3643 0.9348 0.9354 0.9252 2.0914 3.2494 1.0175 1.0279 1.0042 1.0169 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 1.0209 -0.1782 -0.1962 1.2774 0.1094 1.2668 0.8495 0.8613 -0.2225 0.8002 1.2964 -0.1155 -0.1419 0.6781 0.1199 -0.3139 -0.2198 0.1581 -0.1169 1.2635 1.1705 0.1505 1.1029 -0.1612 1.1072 0.4916 -0.1866 0.6111 -0.2032 0.4182 1.0786 0.8077 0.8131 -0.3196 -0.2154 -0.1114 0.1902 1.2883 1.2339 1.2896 1.1818 1.2116 1.0780 1.2251 1.0822 1.0740 0.7984 0.8772 0.8765 0 1 0 2 0 3 0 5 0 9 0 26 1 2 1 25 1 26 2 3 2 6 2 9 2 25 3 4 3 5 3 6 3 7 3 9 3 10 4 5 4 7 4 24 5 8 5 9 9 10 9 11 9 12 9 24 10 24 11 24 12 24 13 14 13 15 13 17 13 19 13 20 13 24 14 16 14 17 15 18 15 19 16 20 16 21 18 20 18 22 20 23 25 27 25 28 25 29 -0.066761018 -878.697778706973 -7.721822522 6.530237202 -1.191585320 34.655263713 -31.036761164 3.618502549 0.889818268 -0.969154886 -0.079336618 SCF 3.810476423 9.685461350