Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 7s6p5d1f 10s7p1d 4s1p 14s10p6d 7s4p1d 3s2p1d 5s3p2d1f 4s3p1d 2s1p 5s4p3d 3s2p1d 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 C C C C C C Pd C C C C C C C C P H H H H H H H H H H H H H Br O C O O H H H H 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 6 1 6 6 4 4 4 4 1 Pd ECP Def2-ECP 6 Pd 1 445.4564609999998 AuxInfo=1/1/N:13,1,12,14,6,2,11,15,5,3,9,8,10,4;32,34,31,33;30;16;7/E:(3,4)(7,8);(3,4);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.3,14.3;1.3,3.1,4.1;;;/rA:38nC3C3C3C3C3C3PdCCC3C3C3C3C3C3P4HHHHHHHHHHHHHBrO1C3O1OHHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s9;s10;s11;s12;s13;s10s14;s7;s16;s2;s16;s16;s15;s5;s6;s1;s11;s8;s8;s9;s9;s7;;s31;s32;s32;s34;s12;s14;s13;/rC:2.6032,-2.2607,-.9358;1.2614,-1.927,-1.154;.5488,-1.0973,-.2818;1.216,-.5667,.8519;2.564,-.8962,1.0514;3.2517,-1.7604,.1869;-1.3773,-.6786,-.7813;.5401,.4689,1.713;.8488,1.8838,1.1666;.4956,1.9066,-.2903;-.8535,1.7344,-.6855;-1.1691,1.484,-2.0315;-.1395,1.314,-2.9679;1.1804,1.4785,-2.5715;1.4902,1.8186,-1.2484;-1.7745,-2.3992,.5665;-1.8161,-2.0421,1.9186;.7612,-2.3215,-2.0379;-.8818,-3.4903,.5347;-2.9818,-3.1063,.4139;2.534,1.952,-.9417;3.0943,-.4498,1.9086;4.2966,-2.0288,.3824;3.1291,-2.9297,-1.6348;-1.6615,1.858,.0724;.8172,.4047,2.7807;-.5491,.3078,1.6893;1.9342,2.082,1.2704;.2983,2.6305,1.7618;-3.8047,-.7129,-1.5451;-2.9695,1.8832,1.4972;-2.7721,.967,2.3283;-2.0557,.9201,3.32;-3.4376,-.2328,2.0265;-4.0104,-.0069,1.2812;-2.2135,1.4267,-2.3245;1.9855,1.2947,-3.2818;-.3833,1.0914,-4.0083;/R:/0/N:13,12,14,6,1,11,15,5,2,9,8,10,4,3,30,16,7;32,34,31,33/E:(2,3)(6,7);(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.4,17.3;1.3,3.1,4.1 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 1267 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-27_nebtsh_4_freq HFTyp RHF Charge -1 Mult 1 NEL 200 Dim 418 ENuc 2684.5162436207 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. 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91.6205 95.5676 96.1431 98.7166 99.2452 99.7376 99.9832 101.0565 101.5782 101.8979 104.5552 106.2336 108.3341 110.9177 1407.4132 -1.0000000 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 29 30 31 32 33 34 35 36 37 C C C C C C Pd C C C C C C C C P H H H H H H H H H H H H H Br O C O O H H H H -0.021394 -0.015398 -0.187649 -0.093488 -0.037228 -0.023564 -0.099999 0.041882 0.086020 -0.079259 -0.142592 -0.017102 0.003414 -0.009455 -0.004398 0.223646 0.120750 0.016005 0.022718 0.051717 -0.006053 -0.009501 -0.008198 -0.006923 0.134025 0.028681 0.082375 -0.002045 0.063153 -0.413651 -0.444616 0.229450 -0.414976 -0.327337 0.187879 0.063233 -0.002312 0.012186 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 C C C C C C Pd C C C C C C C C P H H H H H H H H H H H H H Br O C O O H H H H -0.055075 -0.032627 -0.036808 -0.022692 -0.041219 -0.059442 -0.768702 -0.012748 -0.016393 -0.006886 0.024536 -0.000758 -0.027112 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