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(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 2.795e-04 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.045 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 765 RIJ-COSX (HFX calculated with COS-X)) on IntName nebtsh_ccnv_Pd_benzene_CH_minim_B HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 923.5283200026 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. 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31.9524 32.7296 33.4713 33.6122 34.1758 34.2592 34.7307 35.3786 35.4665 36.0142 36.8551 37.2255 37.4074 37.9802 39.2879 39.7095 40.7503 42.6292 43.3643 44.0099 44.1652 44.3177 45.1471 45.6786 45.7484 45.9941 46.6102 46.7549 47.5387 47.9109 48.0851 48.2533 48.5707 49.0604 49.3846 49.4465 50.8426 51.3553 52.9499 53.1537 53.2378 53.9769 54.1754 54.6575 54.7327 56.0470 57.0214 57.5420 58.1323 58.6688 58.9211 59.8051 61.7825 62.1492 62.3869 62.7709 63.3108 63.6236 63.8630 64.4397 64.7639 65.1146 65.6092 65.8109 66.2189 66.6697 66.9333 68.9581 69.3055 70.1155 70.9288 71.3504 71.9505 72.0620 72.3469 72.5931 73.7035 74.5492 74.6004 75.6088 76.6850 77.7152 77.9117 78.2560 78.6820 78.8612 80.9210 81.8921 82.8419 84.0027 84.4905 84.8519 86.0108 87.0331 87.4157 87.9411 94.1437 94.4118 97.5547 98.2085 99.0011 99.6696 103.2718 1400.8608 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 0.296146 -0.374024 -0.351469 -0.158352 -0.288302 0.326538 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2.1551 2.3464 2.2603 4.0801 0.9842 3.9998 0.9852 3.8666 3.8522 3.8885 3.8372 3.8335 3.8485 0.9871 0.9813 0.9881 1.0116 0.9814 0.9816 2.5182 2.1745 2.1551 2.3464 2.2603 4.0801 0.9842 3.9998 0.9852 3.8666 3.8522 3.8885 3.8372 3.8335 3.8485 0.9871 0.9813 0.9881 1.0116 0.9814 0.9816 -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 0.5940 0.3613 0.3988 0.9195 0.1022 1.3915 1.6152 1.3468 0.8833 1.7119 0.9455 0.9445 1.3678 1.3760 0.9856 1.3668 1.3941 0.9833 1.3901 0.9838 1.3855 0.9855 0.9824 0 1 0 2 0 4 0 10 1 2 1 7 2 7 3 5 3 18 4 5 5 6 7 8 9 10 9 12 9 17 10 11 11 14 11 15 12 13 12 19 13 14 13 20 14 16 -0.023276657 -737.364047933597 -9.88290 8.63913 -1.24377 -13.07369 12.76279 -0.31091 -67.96629 66.96855 -0.99773 1.62453 4.12924 298.15 1.00 274.55 -737.36404793 0.15169015 0.01039311 0.00141627 0.00141627 -737.19913213 0.01322565 0.15169015 0.16491580 -737.19913213 0.00094421 -737.19818792 0.00000000 0.01863562 0.01514374 0.02030161 0.05408098 -737.19818792 -0.05408098 -737.25226890 0.11177904