Orca 6.1.x STABLE 1 2 3 4 5 7s4p1d 8s5p1d 7s4p1d 4s1p 7s3p 3s2p1d 4s3p1d 3s2p1d 2s1p 3s2p 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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H C N 1 2 3 3 4 3 4 4 4 4 4 4 3 3 2 5 2 2 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 3 3 3 4 3 4 3 4 4 3 1 291.1231999999999 AuxInfo=1/0/N:36,37,38,40,14,13,45,35,42,46,15;6,4,3,1,2;19,23,17;27,31,18;16/E:(1,2)(3,4);;2*(1,2);/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.2,8.3,9.3,10.1,11-1;3.3,5-1;;;/rA:46nNOC3CHCHHHHHHC2C2OLi4O3O3CHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHC2N1/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;;s13;s13;s2s15;s16;s16;s17;s19;s19;s19;s17;s23;s23;s23;s18;s27;s27;s27;s18;s31;s31;s31;s14;s35;s35;s36;s36;s37;s37;s38s40;s40;s38;s42;s45;/rC:.8457,1.3199,-1.4796;2.0833,.8872,-1.1528;.188,2.1072,-.6247;.1107,.4287,-2.3499;-.7884,2.4292,-.9999;.9727,3.1184,.1628;.7118,.2245,-3.2483;-.0921,-.528,-1.834;-.8442,.8874,-2.6461;1.4453,3.83,-.5354;.3085,3.6734,.8395;1.7726,2.6431,.746;.3917,.4572,1.4672;-.6032,.9091,.8105;1.4336,.1541,1.9965;2.4479,-.2712,.2467;1.898,-2.1037,-.0976;4.3678,-.166,.6028;1.3226,-3.016,.8169;.3237,-3.339,.4715;1.963,-3.9088,.9378;1.2259,-2.5059,1.7845;2.0436,-2.623,-1.4055;1.0652,-2.9284,-1.8185;2.4673,-1.829,-2.0353;2.7188,-3.4982,-1.4084;5.1646,-.7708,-.3996;6.2255,-.7979,-.0921;4.8075,-1.8012,-.5355;5.0813,-.225,-1.3567;4.7685,1.1589,.9089;4.6943,1.8096,.0202;4.0981,1.5371,1.6933;5.807,1.173,1.286;-1.991,.5136,.5891;-2.9754,1.4633,.2589;-2.3872,-.8373,.679;-4.2996,1.088,.0279;-2.7053,2.5211,.1945;-3.7058,-1.2244,.4553;-1.6376,-1.5954,.9247;-4.6562,-.2555,.1269;-3.9979,-2.2748,.5298;-5.054,1.8376,-.2233;-6.115,-.6778,-.1282;-7.2138,-.9959,-.3203;/R:/0/N:6,4,19,23,27,31,3,36,37,38,40,14,13,45,35,42,16,46,1,15,2,17,18/E:(3,4,5,6)(8,9)(10,11)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2,15.3,16.3,17.4,18.1,22.3,23.3 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 1380 RIJ-COSX (HFX calculated with COS-X)) on IntName TS9b HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 448 ENuc 1884.5774808507 Eh CNVDIIS on DIISMaxIt 0 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 0.001000 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0000 CNVZerner off CNVDamp on DampFac 0.8500 DampMax 0.9800 DampMin 0.0000 DampErr 0.0300 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-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 1380 RIJ-COSX (HFX calculated with COS-X)) on IntName TS9b HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 448 ENuc 1891.2201596933 Eh CNVDIIS on DIISMaxIt 0 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 0.001000 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0000 CNVZerner off CNVDamp on DampFac 0.8500 DampMax 0.9800 DampMin 0.0000 DampErr 0.0300 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 optts freq wb97x-d3bj def2-svp def2/J tightscf tightopt slowconv pal nprocs 8 end %maxcore 8000 %basis newgto O "ma-def2-svp" end end %geom calc_hess true end %cpcm smd true smdsolvent "thf" end 7 8 6 6 1 6 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1.4044 Sola 0.0000 Solb 0.4800 Solg 39.4400 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 3434 Cavity Volume 2622.5705 Cavity Surface-area 1361.3631 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s 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 90 91 92 93 94 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 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 -523.8019 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H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H C N -0.045765 -0.796398 0.033609 0.137283 0.053348 0.072750 0.043716 0.034325 0.039974 0.045264 0.036520 0.053917 0.315910 -0.336657 -0.471314 0.834479 -0.830045 -0.692283 0.255290 0.048419 0.044738 0.068458 0.235443 0.044280 0.069724 0.042725 0.227404 0.043779 0.062692 0.049824 0.218509 0.048097 0.066401 0.043401 0.066542 -0.062094 -0.047278 0.048105 0.035123 0.048795 0.024378 -0.197921 0.032715 0.034765 -0.037574 -0.043375 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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H C N 0.161628 -0.747167 0.121124 0.059598 0.040559 -0.031060 0.038830 0.033238 0.031662 0.042194 0.034946 0.054643 0.274435 -0.236007 -0.417007 0.329562 -0.568912 -0.548337 0.195319 0.045332 0.045926 0.069117 0.193852 0.045481 0.069115 0.044556 0.193144 0.046461 0.064893 0.050373 0.195016 0.051015 0.067381 0.045520 0.012388 -0.038871 -0.030669 0.012372 0.041125 0.009069 0.042199 -0.108969 0.048320 0.048585 0.007635 -0.139612 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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H C N 7.0458 8.7964 5.9664 5.8627 0.9467 5.9273 0.9563 0.9657 0.9600 0.9547 0.9635 0.9461 5.6841 6.3367 8.4713 2.1655 8.8300 8.6923 5.7447 0.9516 0.9553 0.9315 5.7646 0.9557 0.9303 0.9573 5.7726 0.9562 0.9373 0.9502 5.7815 0.9519 0.9336 0.9566 5.9335 6.0621 6.0473 5.9519 0.9649 5.9512 0.9756 6.1979 0.9673 0.9652 6.0376 7.0434 7.0000 8.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 3.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 7.0000 -0.0458 -0.7964 0.0336 0.1373 0.0533 0.0727 0.0437 0.0343 0.0400 0.0453 0.0365 0.0539 0.3159 -0.3367 -0.4713 0.8345 -0.8300 -0.6923 0.2553 0.0484 0.0447 0.0685 0.2354 0.0443 0.0697 0.0427 0.2274 0.0438 0.0627 0.0498 0.2185 0.0481 0.0664 0.0434 0.0665 -0.0621 -0.0473 0.0481 0.0351 0.0488 0.0244 -0.1979 0.0327 0.0348 -0.0376 -0.0434 3.4763 1.2259 4.0151 3.8844 0.9919 3.8966 0.9900 1.0048 0.9966 0.9955 0.9939 1.0122 3.8479 3.7122 1.8986 0.2609 1.9526 1.9030 3.8370 0.9811 0.9798 0.9919 3.8483 0.9835 0.9974 0.9814 3.8422 0.9818 0.9863 0.9837 3.8381 0.9855 0.9889 0.9818 3.8833 3.8522 3.8696 3.8793 0.9909 3.8671 0.9998 3.8675 0.9913 0.9912 4.0609 3.1331 3.4763 1.2259 4.0151 3.8844 0.9919 3.8966 0.9900 1.0048 0.9966 0.9955 0.9939 1.0122 3.8479 3.7122 1.8986 0.2609 1.9526 1.9030 3.8370 0.9811 0.9798 0.9919 3.8483 0.9835 0.9974 0.9814 3.8422 0.9818 0.9863 0.9837 3.8381 0.9855 0.9889 0.9818 3.8833 3.8522 3.8696 3.8793 0.9909 3.8671 0.9998 3.8675 0.9913 0.9912 4.0609 3.1331 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 -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 0.9985 1.3992 0.9672 0.9361 1.0550 0.4518 0.9696 0.9556 0.9666 0.9524 0.9646 0.9540 2.0043 1.6045 0.1252 1.0934 0.9384 0.9282 0.9097 0.9093 0.9655 0.9562 0.9440 0.9596 0.9539 0.9640 0.9619 0.9670 0.9605 0.9685 0.9664 0.9621 1.3337 1.3476 1.4048 0.9991 1.4215 0.9952 1.3596 0.9988 1.3360 0.9990 1.0578 3.0363 0 1 0 2 0 3 2 4 2 5 2 13 3 6 3 7 3 8 5 9 5 10 5 11 12 13 12 14 13 14 13 34 16 18 16 22 17 26 17 30 18 19 18 20 18 21 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 33 34 35 34 36 35 37 35 38 36 39 36 40 37 41 37 43 39 41 39 42 41 44 44 45 -0.097591871 -1041.103117276888 27.225338317 -23.859695295 3.365643022 -2.270764531 1.558486386 -0.712278145 -7.329845044 6.667822821 -0.662022223 SCF 3.503307942 8.904701120 298.15 1.00 314.31 -1041.10311728 0.37355038 0.02517499 0.00141627 0.00141627 -1040.70155936 0.02800754 0.37355038 0.40155792 -1040.70155936 0.00094421 -1040.70061515 0.00000000 0.04696674 0.01661666 0.02049317 0.08407658