Orca 5.0.3 RELEASE 1 2 3 4 11s6p2d1f 5s1p 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s1p 5s3p2d1f 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 C C H H O O N H H H 1 1 2 2 3 3 4 2 2 2 70.0269 AuxInfo=1/0/N:1,2,7,6,5/CRV:2.3,5.1/rA:10nCC3HHO1ONHHH/rB:s1;s1;s1;s2;s2;s1;s7;s6;s7;/rC:4.432,8.0522,-2.4028;5.3634,6.8323,-2.5505;5.0484,8.86,-1.9201;4.1664,8.4215,-3.4325;6.2599,6.7785,-3.3659;5.0923,5.8595,-1.6599;3.2844,7.725,-1.5287;2.4407,7.3996,-2.0925;4.3009,6.2228,-1.1571;2.9819,8.5485,-.9246; 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 Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 300 IntName h2ccoo_nh3_opt HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 185 ENuc 178.9528229267 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.259e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 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 Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 300 IntName h2ccoo_nh3_opt HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 185 ENuc 179.8813333259 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.090e-04 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec 0 1 PBE D3BJ def2-TZVP opt freq #tightscf is default in the opt. Here you say method, basis set and type of calculation pal nprocs 64 # this has to mach the SBATCH -n in the sbatch script maxcore 1750 #mega per CPU. it has to be 75% of the memory of a CPU geom MaxIter 100 # maximum 100 opt cycles 70.0269 AuxInfo=1/0/N:1,2,7,6,5/CRV:2.3,5.1/rA:10nCC3HHO1ONHHH/rB:s1;s1;s1;s2;s2;s1;s7;s6;s7;/rC:4.4261,8.0537,-2.4002;5.3586,6.8394,-2.5465;5.0264,8.8486,-1.9297;4.1619,8.4119,-3.4083;6.2524,6.786,-3.3613;5.0875,5.8641,-1.659;3.2876,7.7253,-1.5299;2.4794,7.4307,-2.0758;4.2937,6.2218,-1.1598;2.9965,8.5183,-.9639; 70.0269 AuxInfo=1/0/N:1,2,7,6,5/CRV:2.3,5.1/rA:10nCC3HHO1ONHHH/rB:s1;s1;s1;s2;s2;s1;s7;s6;s7;/rC:4.4252,8.0521,-2.4003;5.3582,6.838,-2.5483;5.0247,8.8455,-1.9301;4.1618,8.4086,-3.4072;6.2534,6.7874,-3.3611;5.0949,5.863,-1.6573;3.2817,7.7274,-1.5345;2.4695,7.4428,-2.0835;4.3023,6.217,-1.1551;2.9985,8.518,-.9571; 70.0269 AuxInfo=1/0/N:1,2,7,6,5/CRV:2.3,5.1/rA:10nCC3HHO1ONHHH/rB:s1;s1;s1;s2;s2;s1;s7;s6;s7;/rC:4.425,8.0519,-2.4014;5.3651,6.8429,-2.5417;5.0206,8.8521,-1.9405;4.1567,8.3949,-3.4105;6.2616,6.7926,-3.3526;5.0942,5.8605,-1.6601;3.282,7.7311,-1.5339;2.4649,7.4495,-2.0793;4.2931,6.2045,-1.1671;3.007,8.5199,-.9474; 70.0269 AuxInfo=1/0/N:1,2,7,6,5/CRV:2.3,5.1/rA:10nCC3HHO1ONHHH/rB:s1;s1;s1;s2;s2;s1;s7;s6;s7;/rC:4.4239,8.051,-2.4035;5.3646,6.8433,-2.542;5.019,8.8538,-1.9455;4.153,8.3893,-3.4142;6.2678,6.7963,-3.3454;5.0935,5.8616,-1.6593;3.2813,7.7298,-1.5363;2.4609,7.4595,-2.0801;4.2904,6.2032,-1.1691;3.0158,8.5121,-.9391; 70.0269 AuxInfo=1/0/N:1,2,7,6,5/CRV:2.3,5.1/rA:10nCC3HHO1ONHHH/rB:s1;s1;s1;s2;s2;s1;s7;s6;s7;/rC:4.4221,8.0492,-2.4063;5.368,6.8451,-2.5388;5.0141,8.8589,-1.9548;4.1479,8.3781,-3.4202;6.2774,6.801,-3.3354;5.0911,5.8605,-1.6609;3.2793,7.7273,-1.5401;2.4528,7.4787,-2.0822;4.2876,6.2028,-1.1715;3.0299,8.4982,-.9243; 70.0269 AuxInfo=1/0/N:1,2,7,6,5/CRV:2.3,5.1/rA:10nCC3HHO1ONHHH/rB:s1;s1;s1;s2;s2;s1;s7;s6;s7;/rC:4.419,8.0461,-2.4115;5.3734,6.8472,-2.534;5.0067,8.868,-1.9759;4.137,8.3577,-3.4292;6.2997,6.8136,-3.3119;5.0875,5.858,-1.6645;3.2799,7.7267,-1.5395;2.4433,7.5012,-2.0746;4.2722,6.1942,-1.1896;3.0517,8.4871,-.9039; 70.0269 AuxInfo=1/0/N:1,2,7,6,5/CRV:2.3,5.1/rA:10nCC3HHO1ONHHH/rB:s1;s1;s1;s2;s2;s1;s7;s6;s7;/rC:4.4169,8.0435,-2.4154;5.3794,6.8493,-2.5278;4.9993,8.876,-1.994;4.1295,8.3407,-3.4355;6.3158,6.8233,-3.2941;5.0832,5.8547,-1.669;3.2803,7.7247,-1.5395;2.4349,7.5214,-2.0702;4.2615,6.1903,-1.2026;3.0693,8.476,-.8865; 70.0269 AuxInfo=1/0/N:1,2,7,6,5/CRV:2.3,5.1/rA:10nCC3HHO1ONHHH/rB:s1;s1;s1;s2;s2;s1;s7;s6;s7;/rC:4.4149,8.0408,-2.4191;5.3859,6.8512,-2.5208;4.9918,8.8842,-2.0135;4.1218,8.3227,-3.441;6.3317,6.8339,-3.2758;5.0794,5.8506,-1.6738;3.2805,7.7227,-1.5391;2.4265,7.5435,-2.0657;4.2512,6.1854,-1.2161;3.0866,8.4649,-.8696; 70.0269 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