Orca 6.1.0 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 14s8p3d 5s1p 5s3p2d1f 5s3p2d1f 5s4p3d 3s1p 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 C C N C C C Na N C C C C N C C N C C C C C C C C C C C C C H H H H H H C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 2 1 1 1 3 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 415.3161699999998 AuxInfo=1/0/N:24,27,29,28,23,20,25,21,26,22;9,10,17,19,18,11,15,12,14,8,16,13;36,37,38,39,6,5,1,4,2,3;7/E:(2,3);(1,2,3,4)(6,7)(8,9)(10,11);(1,2,3,4)(6,7)(8,9);/CRV:1.3,5.3,7.3,8.3,9.3,10.3;;10-1;/rA:90nCCNCCCNaNCCCCNCCNCCCCC3C3C3C3C3C3CCCHHHHHHCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;;s8;s8;s8;s11;s12;s13;s14;s15;s16;s13;s16;;s20;s21;s22;s23;s20;s25;s26;s22;s26;s1;s1;s6;s6;s5;s5;s4;s4;s2;s2;s17;s17;s17;s19;s19;s19;s18;s18;s18;s10;s10;s10;s9;s9;s9;s15;s15;s14;s14;s11;s11;s12;s12;s29;s29;s29;s27;s27;s27;s25;s20;s20;s21;s28;s28;s28;s23;s24;s24;s39;s39;s39;s38;s38;s38;s36;s36;s36;s37;s37;s37;/rC:.9733,-2.5228,-2.4891;-.0743,-2.0706,-1.4471;-.1966,-.6058,-1.4107;-.4499,.0514,-2.6997;.5823,-.3928,-3.7648;.717,-1.9099,-3.8634;-.9488,.2661,.6347;-.1764,-.4484,3.1434;-.1354,.7887,3.9062;1.1038,-1.1367,3.2435;-1.2442,-1.3342,3.5944;-2.6527,-.7933,3.3949;-3.0506,-.6374,1.9994;-4.1106,.355,1.8495;-3.61,1.7937,1.8863;-2.7579,2.1497,.7586;-2.0355,3.3861,1.0138;-3.4398,-1.9132,1.4182;-3.5217,2.2523,-.4767;2.2273,.556,-.5667;3.1843,-.4665,-.1244;4.1145,-1.15,-.8379;4.8678,-2.2151,-.1701;5.7887,-3.0205,-.7206;1.9045,1.5645,.4695;1.8248,2.9105,.3846;1.5135,3.7623,1.5896;4.4152,-.8791,-2.2873;2.142,3.6964,-.861;1.9661,-2.2071,-2.1294;.998,-3.6247,-2.5571;1.5382,-2.1698,-4.552;-.1941,-2.3437,-4.3119;.3283,.0379,-4.7495;1.5628,.0269,-3.4819;-1.882,-.1566,-3.2493;-.2946,1.5641,-2.4897;-1.401,-2.8242,-1.7115;.3975,-2.5216,-.0577;-2.7111,4.2609,1.1212;-1.4446,3.2969,1.9373;-1.3349,3.5897,.1902;-4.3387,3.0003,-.3951;-2.8639,2.5513,-1.3029;-3.9643,1.2854,-.7531;-4.326,-2.3536,1.9223;-3.6735,-1.7865,.352;-2.6167,-2.6385,1.4838;1.9124,-.4911,2.874;1.3422,-1.4198,4.2903;1.0955,-2.0491,2.6318;.738,1.3819,3.6027;-1.0278,1.4046,3.7236;-.0599,.6096,5.0002;-3.0361,1.9591,2.8126;-4.49,2.4714,1.9506;-4.8937,.2296,2.6274;-4.6169,.172,.8903;-1.1354,-2.2923,3.0614;-1.122,-1.57,4.6755;-3.358,-1.4659,3.9286;-2.739,.1797,3.9001;1.2404,4.1741,-1.2832;2.8515,4.5099,-.6321;2.589,3.0753,-1.6485;2.3936,4.3608,1.8843;.7062,4.4878,1.3882;1.2173,3.1586,2.4603;1.714,1.1449,1.471;1.0736,-.0615,-.9547;2.5409,1.0206,-1.5126;3.1033,-.7589,.9335;5.4936,-.7056,-2.4398;4.1356,-1.7332,-2.9283;3.8782,.0029,-2.6603;4.6302,-2.3552,.8929;6.2923,-3.7888,-.1288;6.072,-2.9474,-1.7744;1.3298,-2.017,.2259;-.3715,-2.3013,.7049;.5819,-3.607,-.0301;-2.2237,-2.3588,-1.1497;-1.6921,-2.8383,-2.7692;-1.3171,-3.8764,-1.3918;-2.6201,-.0065,-2.4455;-2.0974,.5681,-4.052;-2.049,-1.156,-3.6691;-.9852,1.9172,-1.7072;.7194,1.8261,-2.1726;-.5164,2.1219,-3.4133;/R:/0/N:24,27,29,28,23,20,25,21,26,22;9,10,17,19,18,11,15,12,14,8,16,13;36,37,38,39,6,5,1,4,2,3,7/E:(2,3);(1,2,3,4)(6,7)(8,9)(10,11);(1,2,3,4)(6,7)(8,9)/CRV:1.3,5.3,7.3,8.3,9.3,10.3;; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 2251 RIJ-COSX (HFX calculated with COS-X)) on IntName 2TSNa HFTyp RHF Charge 0 Mult 1 NEL 264 Dim 1366 ENuc 4209.4869593687 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 Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 2251 RIJ-COSX (HFX calculated with COS-X)) on IntName 2TSNa HFTyp RHF Charge 0 Mult 1 NEL 264 Dim 1366 ENuc 4213.9464990734 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 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 wB97X-D3 def2-TZVP OptTS FREQ IRC maxcore 2730 pal nprocs 6 geom TS_Active_Atoms {2 19 69} 415.3161699999998 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20 71 21 22 21 27 22 23 22 75 23 76 23 77 24 25 24 68 25 26 25 28 26 65 26 66 26 67 27 72 27 73 27 74 28 62 28 63 28 64 35 84 35 85 35 86 36 87 36 88 36 89 37 81 37 82 37 83 38 78 38 79 38 80 -0.065859189 -1482.683324060461 -5.048250781 1.686727021 -3.361523760 3.283726279 -2.325021439 0.958704840 -2.361176056 4.975546477 2.614370420 SCF 4.365076134 11.095141787 298.15 1.00 472.78 -1482.68332406 0.81841406 0.03982693 0.00141627 0.00141627 -1481.82225053 0.04265947 0.81841406 0.86107353 -1481.82225053 0.00094421 -1481.82130632 0.00000000 0.07133346 0.01746501 0.02107137 0.10986984 -1481.82130632 -0.10986984 -1481.93117616 0.75214790