Orca 6.1.0 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s1p 5s3p2d1f 5s3p2d1f 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 O C C C C C C C C C C C C O C H H H H H H H H H H H H H H 1 2 2 2 2 2 2 2 2 2 2 2 2 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 188.1379 AuxInfo=1/0/N:15,11,10,12,9,13,5,4,7,8,2,6,3,1,14/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.1/rA:29nO1C3CCCCCC3C3C3C3C3C3OCHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3s5;s3s6;s6;s8;s9;s10;s11;s8s12;s2;s14;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s15;s15;s15;/rC:-1.7921,.462,1.785;-1.9252,-.175,.7663;-1.4252,.2154,-.5547;-1.6572,-.5459,-1.8532;-.2222,-.2185,-2.3077;.0256,.5352,-1.0016;-.9935,1.6208,-.8669;1.2858,.4978,-.2461;2.4697,.1616,-.899;3.6701,.1405,-.2128;3.7073,.4497,1.1358;2.5352,.7857,1.7926;1.3333,.8147,1.1102;-2.5737,-1.3542,.7189;-3.0985,-1.8165,1.9533;-1.8268,-1.6071,-1.6939;-2.4569,-.143,-2.4745;-.1374,.3894,-3.2082;.3958,-1.1068,-2.413;-1.3903,2.0944,-1.7538;-.8873,2.2767,-.0159;2.4529,-.0719,-1.9532;4.5801,-.1187,-.7345;4.6448,.43,1.6717;2.5563,1.0282,2.845;.4261,1.069,1.6351;-2.2908,-1.9916,2.6673;-3.7844,-1.0785,2.3746;-3.6215,-2.7435,1.7331; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 889 RIJ-COSX (HFX calculated with COS-X)) on IntName input HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 549 ENuc 975.4464960524 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 M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 889 RIJ-COSX (HFX calculated with COS-X)) on IntName input HFTyp RHF Charge 0 Mult 1 NEL 108 Dim 549 ENuc 976.4220873169 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 M062X D3zero def2-TZVP DEF2/J RIJCOSX DEFGRID3 CPCM(Acetonitrile) OPT FREQ TightSCF maxcore 2000 188.1379 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AuxInfo=1/0/N:15,11,10,12,9,13,5,4,7,8,2,6,3,1,14/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,11.3,14.1/rA:29nO1C3CCCCCC3C3C3C3C3C3OCHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3s5;s3s6;s6;s8;s9;s10;s11;s8s12;s2;s14;s4;s4;s5;s5;s7;s7;s9;s10;s11;s12;s13;s15;s15;s15;/rC:-1.7092,.4003,1.7639;-1.8889,-.2052,.7307;-1.4743,.2535,-.6029;-1.6944,-.4569,-1.9288;-.2493,-.0921,-2.3613;-.0142,.6142,-1.0248;-1.0506,1.667,-.8383;1.2362,.5386,-.2352;2.3637,-.0736,-.7858;3.5557,-.1478,-.0748;3.6409,.3814,1.2052;2.5248,.9958,1.7635;1.3379,1.081,1.0505;-2.4825,-1.4001,.6853;-2.9048,-1.9386,1.9421;-1.8285,-1.5292,-1.8163;-2.5038,-.047,-2.5331;-.1439,.5471,-3.2382;.3619,-.9823,-2.4867;-1.4508,2.1736,-1.71;-.9543,2.2702,.0537;2.3184,-.4892,-1.784;4.4183,-.6216,-.5266;4.567,.3205,1.7623;2.5795,1.4167,2.7597;.482,1.564,1.5019;-2.0474,-2.0753,2.599;-3.6232,-1.2708,2.4146;-3.366,-2.8943,1.7143; -654.20519448603409 975.44649605237544 -1629.63933906058401 -2823.20588460667022 1193.56654554608622 -0.01234186355850 -1305.37592885929735 651.17073437326326 2.00466000689618 54.000013471750 54.000013471750 108.000026943500 -44.844249196126 -0.001453922 -0.001450382 -0.001452231 -0.001462057 -0.001462632 -0.001466009 -0.001468662 -0.001469315 -0.001469608 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM O C H 1.8240 2.0400 1.3200 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 2505 Cavity Volume 1708.0962 Cavity Surface-area 890.4529 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s 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 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 -535.3981 -533.8431 -290.5258 -288.0166 -287.6959 -287.5262 -287.2645 -287.0147 -286.8401 -286.8342 -286.8165 -286.7969 -286.7885 -286.7743 -286.7740 -33.7952 -31.1583 -27.9154 -26.1855 -23.4320 -23.0823 -22.8997 -22.6009 -20.6666 -19.4516 -18.8294 -18.5163 -17.7870 -17.2357 -16.7560 -15.6027 -15.5418 -15.2198 -14.7734 -14.4857 -14.0245 -13.9085 -13.4438 -13.3129 -12.8907 -12.5567 -12.4007 -12.1618 -11.7710 -11.5256 -11.3784 -11.0135 -10.6062 -10.4146 -9.9500 -9.6924 -9.2911 -8.4748 -7.6780 0.1811 0.5355 1.1722 2.1073 2.4517 2.6522 2.8777 3.0167 3.1367 3.4291 3.5989 -0.0000000 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 O C C C C C C C C C C C C O C H H H H H H H H H H H H H H -0.433442 0.369743 -0.041150 -0.252729 -0.333258 -0.026716 -0.190613 0.215177 -0.255134 -0.185476 -0.194205 -0.186202 -0.297349 -0.279225 -0.274935 0.156001 0.156497 0.164712 0.165950 0.156088 0.191590 0.180188 0.174259 0.173812 0.174183 0.184007 0.162527 0.161623 0.164076 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 O C C C C C C C C C C C C O C H H H H H H H H H H H H H H 0.061274 -0.451841 -0.149750 -0.176492 -0.172920 -0.123271 -0.122090 -0.114354 -0.111949 -0.148448 -0.154211 -0.147652 -0.110753 0.244387 -0.299744 0.142358 0.136331 0.136845 0.143054 0.147341 0.153360 0.155841 0.152362 0.150935 0.152454 0.153828 0.116667 0.116670 0.119770 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 O C C C C C C C C C C C C O C H H H H H H H H H H H H H H 8.4334 5.6303 6.0411 6.2527 6.3333 6.0267 6.1906 5.7848 6.2551 6.1855 6.1942 6.1862 6.2973 8.2792 6.2749 0.8440 0.8435 0.8353 0.8341 0.8439 0.8084 0.8198 0.8257 0.8262 0.8258 0.8160 0.8375 0.8384 0.8359 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4334 0.3697 -0.0411 -0.2527 -0.3333 -0.0267 -0.1906 0.2152 -0.2551 -0.1855 -0.1942 -0.1862 -0.2973 -0.2792 -0.2749 0.1560 0.1565 0.1647 0.1659 0.1561 0.1916 0.1802 0.1743 0.1738 0.1742 0.1840 0.1625 0.1616 0.1641 2.0390 4.1362 3.6074 3.8170 3.8468 3.7686 3.7363 3.4605 3.9336 3.9265 3.9114 3.9555 3.8933 2.0636 3.8282 0.9726 0.9595 0.9557 0.9567 0.9777 0.9611 0.9589 0.9599 0.9586 0.9596 0.9815 0.9539 0.9542 0.9584 2.0390 4.1362 3.6074 3.8170 3.8468 3.7686 3.7363 3.4605 3.9336 3.9265 3.9114 3.9555 3.8933 2.0636 3.8282 0.9726 0.9595 0.9557 0.9567 0.9777 0.9611 0.9589 0.9599 0.9586 0.9596 0.9815 0.9539 0.9542 0.9584 -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 1.9031 0.9973 1.1995 0.9642 0.8018 0.9065 0.9649 0.9660 0.9609 0.9607 0.9676 0.9693 0.9376 0.9475 0.9422 0.9586 1.3620 1.2616 1.4626 0.9313 1.4349 0.9545 1.4146 0.9539 1.4933 0.9546 0.9446 0.8775 0.9697 0.9686 0.9651 0 1 1 2 1 13 2 3 2 5 2 6 3 4 3 15 3 16 4 5 4 17 4 18 5 6 5 7 6 19 6 20 7 8 7 12 8 9 8 21 9 10 9 22 10 11 10 23 11 12 11 24 12 25 13 14 14 26 14 27 14 28 -0.001469428 -654.208207967308 -0.943915533 0.744886255 -0.199029278 -2.431102487 1.777529435 -0.653573052 -2.732431931 1.882106995 -0.850324936 SCF 1.090790027 2.772567910 298.15 1.00 202.25 -654.20820797 0.24259544 0.01023113 0.00141627 0.00141627 -653.95254885 0.01306368 0.24259544 0.25565912 -653.95254885 0.00094421 -653.95160464 0.00000000 0.01763545 0.01520026 0.01986879 0.05270450 -653.95160464 -0.05270450 -654.00430914 0.20389883