Orca 5.0.4 RELEASE 1 2 3 4 7s4p1d 7s4p1d 4s1p 14s9p5d1f 3s2p1d 3s2p1d 2s1p 5s3p2d1f 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 N N C H H C C C H C H C H C H C H H H C H H H C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H H 1 1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 4 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 375.23280999999986 AuxInfo=1/0/N:24,37,41,33,31,35,29,27,28,2;3,16,20,12,10,14,8,6,7,1;52,49,47,50,46,51,48;45/E:2*(2,3);(3,4)(5,6);/CRV:4.3,5.3,6.3,7.3,8.3,9.3;1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;/rA:65nN4N4CHHC3C3C3HC3HC3HC3HCHHHCHHHCHHC3C3C3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHH2H/rB:;;s3;s3;s3;s1s6;s7;s8;s8;s10;s10;s12;s6s12;s14;s1;s16;s16;s16;s1;s20;s20;s20;;s24;s24;s24;s2s27;s28;s29;s29;s31;s31;s33;s27s33;s35;s2;s37;s37;s37;s2;s41;s41;s41;s1s2s3;;s46;s45s46;s47;s49;s48s50;s45s48;s46;s46;s47;s47;s49;s49;s50;s50;s51;s51;s52;s24s45;s52;/rC:.6186,2.1845,.3383;1.3644,-2.0105,-.5052;-.2194,.6607,-1.9064;.7828,.9985,-2.2058;-.6947,.1031,-2.7225;-1.1052,1.6542,-1.311;-.7359,2.3685,-.1338;-1.6524,3.2059,.5199;-1.3515,3.7558,1.4115;-2.9445,3.3449,.0401;-3.6495,3.9986,.5564;-3.3317,2.6558,-1.1176;-4.3433,2.7736,-1.5118;-2.4345,1.8299,-1.7673;-2.7358,1.2989,-2.6732;.8619,2.6113,1.717;.7937,3.7081,1.8194;1.8819,2.3182,1.9978;.1484,2.1352,2.4;1.6056,2.8428,-.534;1.3832,2.653,-1.5885;2.6118,2.4685,-.3051;1.5793,3.9335,-.3716;1.7677,-.7156,2.1272;2.1546,-.1628,2.9917;1.6778,-1.7685,2.4221;2.6445,-.4736,.9334;2.4638,-1.0916,-.3324;3.3359,-.7808,-1.3867;3.2068,-1.256,-2.3584;4.3874,.1073,-1.2056;5.0639,.3201,-2.0353;4.5859,.7076,.0368;5.4173,1.3967,.1958;3.7188,.4187,1.0795;3.8737,.8808,2.0575;1.5861,-3.282,.2056;.6701,-3.8858,.1742;1.8704,-3.1226,1.2486;2.3979,-3.8471,-.2826;1.0537,-2.3428,-1.9034;.9271,-1.4366,-2.5023;.1126,-2.9068,-1.9297;1.8395,-2.9785,-2.347;.0589,-.0845,.1865;-1.7481,-2.3864,1.3242;-2.1581,-3.279,.1644;-1.8202,-.9659,.9608;-3.5306,-2.8979,-.3772;-3.5785,-1.4104,-.6984;-3.1644,-.5976,.5067;-1.2746,-.0559,1.9619;-.7234,-2.618,1.6588;-2.405,-2.5661,2.1982;-1.4132,-3.1818,-.6431;-2.1383,-4.3308,.4899;-3.7747,-3.5005,-1.2645;-4.2975,-3.1301,.3818;-2.8943,-1.1759,-1.533;-4.5857,-1.1003,-1.0132;-3.159,.4766,.2856;-3.8656,-.7571,1.3491;-1.9053,.8358,2.0585;.6953,-.3443,2.107;-1.1637,-.5345,2.9485;/R:/0/N:16,20,37,41,49,12,33,10,31,47,50,14,35,8,29,46,51,3,24,52,6,27,7,28,1,2,48,45,64/E:(1,2)(3,4)(10,11)(16,17)/CRV:6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,21.3,22.3,23.3,24.3,25.4,26.4,27.4,28.6,29.2 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1819 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-1-minim_RCT_pbe0 HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3426.7280978369 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) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 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 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 2.113e-04 Time for diagonalization 0.072 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.110 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1819 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-1-minim_RCT_pbe0 HFTyp RHF Charge 1 Mult 1 NEL 222 Dim 594 ENuc 3379.9489613496 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 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 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 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 2.182e-04 Time for diagonalization 0.081 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.121 sec 1 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 TightOPT Freq pal8 geom maxiter 600 maxcore 4000 375.23280999999986 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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 N N C H H C C C H C H C H C H C H H H C H H H C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H H -0.518318 -0.543556 -0.134792 0.050528 0.049510 -0.047287 0.073738 -0.023951 0.016362 -0.017296 0.040991 0.010285 0.040630 -0.072308 0.024487 0.062466 0.071330 0.053669 0.091006 0.071406 0.087242 0.070700 0.060706 -0.012722 0.072329 0.107047 -0.130880 0.054189 -0.022873 0.034427 -0.007225 0.054758 0.009862 0.054883 -0.053508 0.040285 0.059643 0.081110 0.068896 0.075495 0.043432 0.101871 0.085834 0.079898 0.553003 0.082281 -0.062337 -0.520566 -0.055981 -0.056372 0.106006 -0.080159 0.029916 0.055848 0.021317 0.066396 0.061091 0.050356 0.044038 0.064759 0.072289 0.043226 0.070152 0.075663 0.064772 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 N N C H H C C C H C H C H C H C H H H C H H H C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H H -0.004184 -0.025929 -0.211187 0.033294 0.032145 -0.009325 0.008972 -0.035253 0.041064 -0.028775 0.044024 -0.018572 0.044594 -0.028560 0.039750 0.023445 0.030264 0.030620 0.042310 0.031491 0.039269 0.032084 0.033638 -0.046892 0.051452 0.057348 -0.042698 0.005138 -0.032033 0.047485 -0.007399 0.050950 -0.011678 0.051014 -0.016508 0.045300 0.031641 0.039227 0.033797 0.038863 0.027925 0.046101 0.038064 0.034999 0.174857 0.035021 -0.051769 0.007626 -0.041423 -0.048560 0.038487 -0.132763 0.022803 0.031536 0.019742 0.043128 0.038786 0.035068 0.030210 0.044263 0.034577 0.026459 0.032418 0.051160 0.021099 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 N N C H H C C C H C H C H C H C H H H C H H H C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H H 7.5183 7.5436 6.1348 0.9495 0.9505 6.0473 5.9263 6.0240 0.9836 6.0173 0.9590 5.9897 0.9594 6.0723 0.9755 5.9375 0.9287 0.9463 0.9090 5.9286 0.9128 0.9293 0.9393 6.0127 0.9277 0.8930 6.1309 5.9458 6.0229 0.9656 6.0072 0.9452 5.9901 0.9451 6.0535 0.9597 5.9404 0.9189 0.9311 0.9245 5.9566 0.8981 0.9142 0.9201 20.4470 5.9177 6.0623 7.5206 6.0560 6.0564 5.8940 6.0802 0.9701 0.9442 0.9787 0.9336 0.9389 0.9496 0.9560 0.9352 0.9277 0.9568 0.9298 0.9243 0.9352 7.0000 7.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 21.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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