Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s6p5d1f 10s7p1d 4s1p 3s2p1d 3s2p1d 5s3p2d1f 4s3p1d 2s1p 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 C N C C N C C Ru C C Cl C Cl H H H H H H H H H H H H H H 1 2 1 1 2 1 1 3 1 1 4 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 1 Ru ECP Def2-ECP 7 Ru 1 296.07500000000005 AuxInfo=1/1/N:6,7,3,4,1,2,5;9,10;12;11;13;8/E:(1,2)(3,4)(6,7);(1,2);;;;/CRV:5.2;1.2,2.2;1.2;;;/rA:27nC3NCCNCCRuC3C3ClC3ClHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s1;s8;s8s9;s8;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s12;s12;s9;s10;/rC:-.499,.2351,.1245;.3958,.1019,-.8588;-.1765,.4893,-2.1433;-1.6737,.4453,-1.8515;-1.6909,.547,-.401;1.8226,.0445,-.6575;-2.9159,.5807,.3551;-.2378,.0966,2.1006;-1.0311,.1319,4.0927;.1818,.1037,4.3808;.7778,2.2429,1.9991;1.3387,-.6914,2.4961;-1.4004,-1.9903,2.0299;.1599,1.5066,-2.4164;.1271,-.2023,-2.9427;-2.1308,-.5085,-2.1747;-2.2296,1.2719,-2.3184;2.182,.9484,-.1396;2.0838,-.8376,-.0553;2.3154,-.0495,-1.6341;-3.6571,1.1891,-.1825;-3.3109,-.4303,.5443;-2.738,1.0674,1.3271;2.2754,-.1062,2.5368;1.3972,-1.7672,2.7385;-2.0951,.1722,4.2829;1.0964,.1505,4.9509;/R:/0/N:6,7,12,3,4,9,10,1,11,13,2,5,8/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3 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 835 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-29-irc_pbe0 HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 277 ENuc 1238.8974243322 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 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 9.792e-04 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.031 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal8 irc maxiter 600 inithess read DE_Init_Displ 1.0 hess_filename "reaction-29-ts-opt_pbe0.hess" maxcore 4000 296.07500000000005 AuxInfo=1/1/N:6,7,3,4,1,2,5;9,10;12;11;13;8/E:(1,2)(3,4)(6,7);(1,2);;;;/CRV:5.2;1.2,2.2;1.2;;;/rA:27nC3NCCNCCRuC3C3ClC3ClHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s1;s8;s8s9;s8;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s12;s12;s9;s10;/rC:-.499,.2351,.1245;.3958,.1019,-.8588;-.1765,.4893,-2.1433;-1.6737,.4453,-1.8515;-1.6909,.547,-.401;1.8226,.0445,-.6575;-2.9159,.5807,.3551;-.2378,.0966,2.1006;-1.0311,.1319,4.0927;.1818,.1037,4.3808;.7778,2.2429,1.9991;1.3387,-.6914,2.4961;-1.4004,-1.9903,2.0299;.1599,1.5066,-2.4164;.1271,-.2023,-2.9427;-2.1308,-.5085,-2.1747;-2.2296,1.2719,-2.3184;2.182,.9484,-.1396;2.0838,-.8376,-.0553;2.3154,-.0495,-1.6341;-3.6571,1.1891,-.1825;-3.3109,-.4303,.5443;-2.738,1.0674,1.3271;2.2754,-.1062,2.5368;1.3972,-1.7672,2.7385;-2.0951,.1722,4.2829;1.0964,.1505,4.9509;/R:/0/N:6,7,12,3,4,9,10,1,11,13,2,5,8/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3 -1436.62945800 1238.89742433 -2675.52688233 -4473.54186659 1798.01498426 -2806.00450976 1369.37505176 2.04911321 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15.9605 16.2555 16.5176 16.9101 17.1294 17.2007 17.3216 17.5679 17.7437 17.8682 18.0234 18.0707 18.1348 18.3862 18.4501 18.8753 18.9431 19.1935 19.2444 19.5614 19.8829 20.2347 20.3905 20.4568 20.9400 21.5393 21.7801 22.4593 22.6309 23.1305 23.4865 23.5544 23.9135 24.1095 24.4275 24.4548 24.7451 24.9478 25.5168 25.7767 25.9230 26.4475 26.7424 27.5245 28.2430 28.5459 28.8483 29.2516 30.3223 30.7946 30.8863 31.1028 31.6417 31.8886 32.8050 33.2865 33.5870 33.9508 34.2397 34.8758 35.0412 35.5639 36.6411 36.8622 37.7887 38.0992 40.2171 40.5702 40.7014 40.9554 41.2153 41.7981 42.2449 42.5520 43.2063 44.0544 44.5702 44.8759 45.1448 45.3934 46.1651 46.5028 46.9784 47.3548 47.6865 47.8234 48.0552 48.2499 48.3382 48.7170 49.2451 49.4217 49.7080 49.9394 50.2089 50.5538 50.7235 51.4535 51.6887 51.8682 51.9994 52.3372 52.9475 53.3536 53.5653 54.3367 54.4842 54.8389 55.1977 55.5978 55.9496 56.8421 56.9238 57.6568 58.1805 58.6776 58.8579 59.4862 59.7655 60.1275 60.5292 60.6415 61.1040 61.3977 61.9540 62.3449 63.2713 64.2526 64.9496 66.0517 66.6004 66.8329 67.4662 67.5582 69.9673 70.2448 71.3269 72.9066 73.0311 73.1635 73.5055 74.4836 75.1311 76.6367 77.2064 77.8259 78.3557 78.4192 79.1944 79.8461 80.3624 80.9770 81.1371 81.4029 82.0118 82.5507 83.8746 85.8603 90.4534 90.7903 102.4291 1247.5098 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 C N C C N C C Ru C C Cl C Cl H H H H H H H H H H H H H H 0.373793 -0.411017 0.102658 0.105352 -0.414857 0.079739 0.077867 -0.428573 0.082209 0.033962 -0.318035 -0.030870 -0.326269 0.063885 0.059779 0.062948 0.058039 0.078026 0.075757 0.044024 0.047055 0.083863 0.092249 0.105534 0.117199 0.099334 0.086350 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 C N C C N C C Ru C C Cl C Cl H H H H H H H H H H H H H H 0.122889 -0.012519 0.044187 0.043692 -0.015037 0.030591 0.034465 -1.030458 0.069439 0.094961 -0.077779 0.164910 -0.085986 0.031810 0.033940 0.031351 0.033981 0.038085 0.043927 0.032014 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