Orca 6.1.x STABLE 1 2 3 4 5 11s6p2d 5s1p 8s7p6d1f 14s9p3d 11s6p2d 5s3p2d 3s1p 6s4p3d1f 5s5p2d 5s3p2d 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 C H H C C H C H H C C H H Au P C C C H H H H H H H H H C C C C H C H C H H O H 1 2 2 1 1 2 1 2 2 1 1 2 2 3 4 1 1 1 2 2 2 2 2 2 2 2 2 1 1 1 1 2 1 2 1 2 2 5 2 1 Au ECP Def2-ECP 13 Au 1 1 Au ECP Def2-ECP 13 Au 1 424.1002109999999 AuxInfo=1/0/N:4,5,1,7,11,29,30,31,33,10,28,35,38;16,17,18,15;14/E:(6,7)(8,9);(1,2,3);/CRV:1.2,2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:39nCHHC3C3HCHHC3CHHAuP4CCCHHHHHHHHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s1;s4;s5;s5;s7;s7;s7;s1s10;s11;s11;s4;s14;s15;s15;s15;s18;s18;s18;s16;s16;s16;s17;s17;s17;s10;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:-2.0188,-1.2753,.5394;-1.7761,-2.1901,-.0171;-3.0835,-1.064,.3235;-1.208,-.0783,.0866;-1.2127,.9499,.9741;-.5527,1.82,.9084;-2.1824,.939,2.1732;-2.1298,1.8724,2.7372;-3.2102,.6934,1.875;-1.4152,-.1857,2.6808;-1.7692,-1.4915,2.0382;-.989,-2.246,2.19;-2.6698,-1.8577,2.5646;-.2101,-.0236,-1.7095;.9149,.0444,-3.7639;.0425,1.0084,-5.0385;2.5742,.7875,-3.6699;1.1779,-1.5907,-4.5196;.2076,-2.0842,-4.6764;1.6949,-1.4912,-5.486;1.7839,-2.2154,-3.8472;-.9515,.5715,-5.214;.6117,1.0073,-5.9804;-.0866,2.0447,-4.6936;2.4984,1.8135,-3.2812;3.0443,.8096,-4.6647;3.2022,.1985,-2.9857;-.4204,-.058,3.7193;.5656,-1.0538,3.9258;-.4089,1.0667,4.5778;1.5083,-.9339,4.9257;.609,-1.9288,3.2755;.5253,1.1924,5.5871;-1.1624,1.8485,4.4691;1.4971,.1927,5.7675;2.2739,-1.6979,5.0758;.512,2.0627,6.2489;2.4261,.2631,6.7177;2.3278,1.0809,7.2296;/R:/0/N:16,17,18,7,11,29,30,5,1,31,33,10,28,4,35,14,38,15/E:(1,2,3)(6,7)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,18.4 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 1155 RIJ-COSX (HFX calculated with COS-X)) on IntName TSH5 HFTyp RHF Charge 1 Mult 1 NEL 152 Dim 580 ENuc 1510.8921826846 Eh CNVDIIS on DIISMaxIt 12 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) 2.000e-06 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 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 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 1155 RIJ-COSX (HFX calculated with COS-X)) on IntName TSH5 HFTyp RHF Charge 1 Mult 1 NEL 152 Dim 580 ENuc 1521.1041024542 Eh CNVDIIS on DIISMaxIt 12 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) 2.000e-06 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 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 optts freq wb97x-d3bj def2-tzvp(-f) def2/J tightopt verytightscf pal nprocs 8 end %maxcore 8000 %basis NewGTO Au "def2-TZVP" end newecp Au "def2-ECP" end end %geom calc_hess true trust 0.2 end %cpcm smd true smdsolvent "dichloromethane" end 6 1 1 6 6 1 6 1 1 6 6 1 1 79 15 6 6 6 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 8 1 424.1002109999999 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surface done! ( 0.0s) Cavity surface points 3092 Cavity Volume 2107.9095 Cavity Surface-area 1212.8773 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s 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 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 -2098.3609 -524.3658 -282.3444 -282.1850 -280.5532 -280.5188 -280.4853 -280.4719 -280.4489 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0.156091 0.043792 0.649140 -0.587280 -0.591113 -0.593107 0.175112 0.164547 0.174890 0.175389 0.164432 0.175169 0.174872 0.164594 0.175000 0.317535 -0.277754 -0.306862 -0.214701 0.145634 -0.197660 0.143026 0.379712 0.128431 0.141372 -0.442692 0.334905 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 C H H C C H C H H C C H H Au P C C C H H H H H H H H H C C C C H C H C H H O H -0.210016 0.139537 0.152034 -0.317967 -0.135018 0.147388 -0.125962 0.148442 0.152381 0.029532 -0.155839 0.143723 0.158879 0.235005 0.629257 -0.437860 -0.437846 -0.437954 0.124575 0.119219 0.124449 0.124616 0.119209 0.124570 0.124589 0.119250 0.124467 -0.127750 -0.055411 -0.053954 -0.105583 0.153592 -0.115309 0.154722 -0.172769 0.150859 0.151573 0.032854 0.204514 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 C H H C C H C H H C C H H Au P C C C H H H H H H H H H C C C C H C H C H H O H 6.1708 0.8535 0.8458 6.2174 6.1224 0.8531 6.2030 0.8376 0.8542 5.6622 6.2957 0.8569 0.8439 18.9562 14.3509 6.5873 6.5911 6.5931 0.8249 0.8355 0.8251 0.8246 0.8356 0.8248 0.8251 0.8354 0.8250 5.6825 6.2778 6.3069 6.2147 0.8544 6.1977 0.8570 5.6203 0.8716 0.8586 8.4427 0.6651 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 19.0000 15.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 -0.1708 0.1465 0.1542 -0.2174 -0.1224 0.1469 -0.2030 0.1624 0.1458 0.3378 -0.2957 0.1431 0.1561 0.0438 0.6491 -0.5873 -0.5911 -0.5931 0.1751 0.1645 0.1749 0.1754 0.1644 0.1752 0.1749 0.1646 0.1750 0.3175 -0.2778 -0.3069 -0.2147 0.1456 -0.1977 0.1430 0.3797 0.1284 0.1414 -0.4427 0.3349 3.8774 0.9529 0.9647 3.7230 3.8862 0.9521 3.9479 0.9656 0.9562 3.6010 4.0106 0.9674 0.9642 1.6574 4.0262 3.8401 3.8400 3.8386 0.9553 0.9582 0.9552 0.9548 0.9581 0.9551 0.9556 0.9582 0.9552 3.5963 4.0039 4.0110 3.9246 0.9668 3.8314 0.9707 3.9778 0.9824 0.9692 2.1063 0.9036 3.8774 0.9529 0.9647 3.7230 3.8862 0.9521 3.9479 0.9656 0.9562 3.6010 4.0106 0.9674 0.9642 1.6574 4.0262 3.8401 3.8400 3.8386 0.9553 0.9582 0.9552 0.9548 0.9581 0.9551 0.9556 0.9582 0.9552 3.5963 4.0039 4.0110 3.9246 0.9668 3.8314 0.9707 3.9778 0.9824 0.9692 2.1063 0.9036 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 0.9580 0.9384 0.9781 1.0038 1.6641 0.7807 0.9645 0.8626 0.3026 0.9485 0.9188 1.0932 1.0404 1.0266 0.9689 0.9282 0.8295 1.0059 1.0060 1.0040 0.9496 0.9533 0.9495 0.9494 0.9540 0.9497 0.9494 0.9544 0.9498 1.2807 1.3191 1.4962 0.9893 1.4499 0.9733 1.3293 0.9950 1.3266 0.9695 1.1664 0.8744 0 1 0 2 0 3 0 10 3 4 3 13 4 5 4 6 4 9 6 7 6 8 6 9 9 10 9 27 10 11 10 12 13 14 14 15 14 16 14 17 15 21 15 22 15 23 16 24 16 25 16 26 17 18 17 19 17 20 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38 -0.103234541 -1137.078437724282 30.986303976 -31.326793158 -0.340489182 0.624622270 -0.119652952 0.504969318 234.997847823 -233.969237931 1.028609892 SCF 1.195393326 3.038448366 298.15 1.00 445.27 -1137.07843772 0.32563156 0.01733676 0.00141627 0.00141627 -1136.73263687 0.02016930 0.32563156 0.34580086 -1136.73263687 0.00094421 -1136.73169266 0.00000000 0.03174747 0.01670707 0.02098647 0.06944100