Orca 6.0.x STABLE 1 2 3 4 8s8p6d2f1g 12s6p3d1f 5s3p1d 15s9p4d1f 6s5p3d2f1g 6s3p3d1f 3s3p1d 6s5p4d1f 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H C C C H H H H H 1 2 2 2 2 3 2 3 3 2 4 2 2 3 2 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 3 2 3 2 3 3 2 2 2 3 3 3 3 3 1 Au ECP Def2-ECP 0 Au 1 444.1329109999998 AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,39,40,4,28,35,38;12,13,15,11;1/E:(6,7)(8,9)(10,11);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,12.3,13.3,14.3;;/rA:45nAuC3C2C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHCCCHHHHH/rB:s1;s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38s39;s38;s39;s39;s40;s40;/rC:.3089,-2.4802,.028;1.0034,-.6402,-.6929;.1837,-.057,-1.4799;-.0733,2.3058,-1.8901;.9869,1.6977,-2.4964;2.0156,2.0229,-2.3253;-1.1205,.1295,-2.1633;-1.8781,-.5006,-1.6739;-1.0352,-.2026,-3.2089;-1.4215,1.6289,-2.0482;-.3794,-4.5307,.8738;-1.7116,-4.3947,2.1034;-1.0167,-5.6631,-.3978;1.9966,-.2909,-.3971;.9536,-5.4434,1.7071;1.3433,-4.8462,2.5442;.5753,-6.4033,2.0898;1.7712,-5.6316,.9963;-1.3739,-3.7796,2.95;-1.9955,-5.3933,2.4686;-2.5877,-3.9135,1.6453;-1.8802,-5.2033,-.9001;-1.3268,-6.6147,.0597;-.2351,-5.8561,-1.1468;.8514,1.0205,-3.3434;-1.9786,2.0151,-2.9154;-2.033,1.8146,-1.1563;.063,3.481,-1.0067;-1.0689,4.2245,-.6313;1.3141,3.9143,-.535;-.9548,5.3578,.1657;-2.0615,3.9302,-.9785;1.4222,5.0354,.2769;2.2214,3.3626,-.7896;.2933,5.7855,.6407;-1.8618,5.913,.4203;2.4077,5.3427,.6376;.4564,6.9874,1.5054;-.4294,8.1999,1.3401;-.571,7.344,2.5548;1.4972,7.1927,1.7715;-1.213,8.1489,.5781;.0415,9.1812,1.4431;-.1993,7.7252,3.5098;-1.4526,6.7004,2.633;/R:/0/N:5,12,13,15,7,3,10,29,30,31,33,39,40,2,4,28,35,38,1,11/E:(2,3,4)(8,9)(10,11)(12,13)/CRV:1.3,6.2,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.4 Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 6281 RIJ-COSX (HFX calculated with COS-X)) on IntName SP_TSEF12 HFTyp RHF Charge 1 Mult 1 NEL 166 Dim 1198 ENuc 1676.7583886344 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) 1.000e-05 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 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS 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-13 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 79 6 6 6 6 1 6 1 1 6 15 6 6 1 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 6 6 6 1 1 1 1 1 444.1329109999998 AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,39,40,4,28,35,38;12,13,15,11;1/E:(6,7)(8,9)(10,11);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,12.3,13.3,14.3;;/rA:45nAuC3C2C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHCCCHHHHH/rB:s1;s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38s39;s38;s39;s39;s40;s40;/rC:.3089,-2.4802,.028;1.0034,-.6402,-.6929;.1837,-.057,-1.4799;-.0733,2.3058,-1.8901;.9869,1.6977,-2.4964;2.0156,2.0229,-2.3253;-1.1205,.1295,-2.1633;-1.8781,-.5006,-1.6739;-1.0352,-.2026,-3.2089;-1.4215,1.6289,-2.0482;-.3794,-4.5307,.8738;-1.7116,-4.3947,2.1034;-1.0167,-5.6631,-.3978;1.9966,-.2909,-.3971;.9536,-5.4434,1.7071;1.3433,-4.8462,2.5442;.5753,-6.4033,2.0898;1.7712,-5.6316,.9963;-1.3739,-3.7796,2.95;-1.9955,-5.3933,2.4686;-2.5877,-3.9135,1.6453;-1.8802,-5.2033,-.9001;-1.3268,-6.6147,.0597;-.2351,-5.8561,-1.1468;.8514,1.0205,-3.3434;-1.9786,2.0151,-2.9154;-2.033,1.8146,-1.1563;.063,3.481,-1.0067;-1.0689,4.2245,-.6313;1.3141,3.9143,-.535;-.9548,5.3578,.1657;-2.0615,3.9302,-.9785;1.4222,5.0354,.2769;2.2214,3.3626,-.7896;.2933,5.7855,.6407;-1.8618,5.913,.4203;2.4077,5.3427,.6376;.4564,6.9874,1.5054;-.4294,8.1999,1.3401;-.571,7.344,2.5548;1.4972,7.1927,1.7715;-1.213,8.1489,.5781;.0415,9.1812,1.4431;-.1993,7.7252,3.5098;-1.4526,6.7004,2.6331;/R:/0/N:5,12,13,15,7,3,10,29,30,31,33,39,40,2,4,28,35,38,1,11/E:(2,3,4)(8,9)(10,11)(12,13)/CRV:1.3,6.2,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.4 1 1 wB97X-D3 def2-TZVPPD autoaux TightSCF pal nprocs 8 maxcore 8000 %cpcm smd true smdsolvent "dichloromethane" 444.1329109999998 AuxInfo=1/0/N:2,5,3,7,10,29,30,31,33,39,40,4,28,35,38;12,13,15,11;1/E:(6,7)(8,9)(10,11);(1,2,3);/CRV:1.2,2.3,3.2,6.3,7.3,8.3,9.3,12.3,13.3,14.3;;/rA:45nAuC3C2C3C3HCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3HHCCCHHHHH/rB:s1;s2;;s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;s38s39;s38;s39;s39;s40;s40;/rC:.3089,-2.4802,.028;1.0034,-.6402,-.6929;.1837,-.057,-1.4799;-.0733,2.3058,-1.8901;.9869,1.6977,-2.4964;2.0156,2.0229,-2.3253;-1.1205,.1295,-2.1633;-1.8781,-.5006,-1.6739;-1.0352,-.2026,-3.2089;-1.4215,1.6289,-2.0482;-.3794,-4.5307,.8738;-1.7116,-4.3947,2.1034;-1.0167,-5.6631,-.3978;1.9966,-.2909,-.3971;.9536,-5.4434,1.7071;1.3433,-4.8462,2.5442;.5753,-6.4033,2.0898;1.7712,-5.6316,.9963;-1.3739,-3.7796,2.95;-1.9955,-5.3933,2.4686;-2.5877,-3.9135,1.6453;-1.8802,-5.2033,-.9001;-1.3268,-6.6147,.0597;-.2351,-5.8561,-1.1468;.8514,1.0205,-3.3434;-1.9786,2.0151,-2.9154;-2.033,1.8146,-1.1563;.063,3.481,-1.0067;-1.0689,4.2245,-.6313;1.3141,3.9143,-.535;-.9548,5.3578,.1657;-2.0615,3.9302,-.9785;1.4222,5.0354,.2769;2.2214,3.3626,-.7896;.2933,5.7855,.6407;-1.8618,5.913,.4203;2.4077,5.3427,.6376;.4564,6.9874,1.5054;-.4294,8.1999,1.3401;-.571,7.344,2.5548;1.4972,7.1927,1.7715;-1.213,8.1489,.5781;.0415,9.1812,1.4431;-.1993,7.7252,3.5098;-1.4526,6.7004,2.633;/R:/0/N:5,12,13,15,7,3,10,29,30,31,33,39,40,2,4,28,35,38,1,11/E:(2,3,4)(8,9)(10,11)(12,13)/CRV:1.3,6.2,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.2,20.4 Epsilon 8.9300 Refrac 1.4242 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM Solvent: DICHLOROMETHANE Soln 1.4242 Soln25 1.4212 Sola 0.1000 Solb 0.0500 Solg 39.1500 Solc 0.0000 Solh 0.6670 Scheme Element-dependent radii Calculating surface done! ( 0.0s) Cavity surface points 3522 Cavity Volume 2320.6142 Cavity Surface-area 1355.9274 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -1177.98356144112313 1676.75838863441595 -2854.66186795385420 -4970.40495665997514 2115.74308870612094 -0.07100321006655 -2261.01178341695822 1083.02822197583509 2.08767577569868 83.000102205534 83.000102205534 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 87 88 89 90 91 92 93 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 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 -2100.7591 -282.2344 -281.4782 -280.8381 -280.5638 -280.5355 -280.4371 -280.4247 -280.4030 -280.2933 -280.2768 -280.1925 -280.0722 -280.0655 -280.0433 -280.0410 -280.0353 -279.9042 -279.8948 -182.4499 -132.1502 -132.1501 -132.0927 -116.5796 -67.1772 -66.7867 -66.7814 -27.5406 -27.1177 -26.4832 -25.0260 -24.7633 -24.0315 -23.8988 -23.3119 -22.4316 -22.4307 -21.6682 -20.6479 -19.8299 -19.4383 -18.8739 -18.3714 -18.2618 -17.6673 -17.1059 -16.6990 -16.0957 -16.0228 -15.6804 -15.4724 -15.2137 -14.9370 -14.8550 -14.8525 -14.5548 -14.3775 -14.0238 -14.0171 -13.9959 -13.9334 -13.7805 -13.5368 -13.5027 -13.1645 -12.6993 -12.6076 -12.5328 -12.4679 -12.3265 -11.9945 -11.8834 -11.7775 -11.4430 -11.3735 -11.3625 -11.2461 -10.8800 -10.2631 -9.9624 -9.9375 -9.7232 -8.4869 -0.8410 0.6218 0.9151 1.1148 1.3302 1.6132 1.7162 1.9559 2.0115 2.2167 2.3088 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 38 39 40 41 42 43 44 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H C C C H H H H H -0.103651 -0.092279 -0.422222 0.666823 -0.627592 0.244808 0.098723 0.222688 0.166630 -0.386390 0.551147 -0.771450 -0.782456 0.348520 -0.762660 0.250400 0.272951 0.249990 0.246461 0.278618 0.250919 0.253270 0.277852 0.247514 0.298520 0.258999 0.205458 0.461819 -0.890427 -0.544347 -0.293060 0.118548 -0.619907 0.113134 0.740531 0.131726 0.118458 0.160495 -0.462993 -0.461732 0.196729 0.191566 0.201164 0.203342 0.193362 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H C C C H H H H H 0.567160 -0.105052 -0.098699 -0.139887 0.207536 0.006077 -0.013490 0.036434 0.042252 0.033281 0.717327 -0.033128 -0.032587 -0.046237 -0.032229 -0.039704 -0.031123 -0.039791 -0.039782 -0.031122 -0.040261 -0.040213 -0.030997 -0.039803 0.014351 0.051029 0.029030 -0.138851 0.065365 0.063022 0.059749 0.021929 0.056751 0.017812 -0.137604 0.023346 0.025503 -0.135159 0.054121 0.055008 0.042346 0.013266 0.014491 0.014219 0.014315 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C H H C C C H H H H H 19.1037 6.0923 6.4222 5.3332 6.6276 0.7552 5.9013 0.7773 0.8334 6.3864 14.4489 6.7714 6.7825 0.6515 6.7627 0.7496 0.7270 0.7500 0.7535 0.7214 0.7491 0.7467 0.7221 0.7525 0.7015 0.7410 0.7945 5.5382 6.8904 6.5443 6.2931 0.8815 6.6199 0.8869 5.2595 0.8683 0.8815 5.8395 6.4630 6.4617 0.8033 0.8084 0.7988 0.7967 0.8066 19.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 15.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 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 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1037 -0.0923 -0.4222 0.6668 -0.6276 0.2448 0.0987 0.2227 0.1666 -0.3864 0.5511 -0.7714 -0.7825 0.3485 -0.7627 0.2504 0.2730 0.2500 0.2465 0.2786 0.2509 0.2533 0.2779 0.2475 0.2985 0.2590 0.2055 0.4618 -0.8904 -0.5443 -0.2931 0.1185 -0.6199 0.1131 0.7405 0.1317 0.1185 0.1605 -0.4630 -0.4617 0.1967 0.1916 0.2012 0.2033 0.1934 1.8779 3.1209 3.7435 1.1277 3.4491 0.9407 3.8022 0.9884 1.0719 4.0457 3.6143 3.9910 3.9786 0.8770 3.9510 1.0499 1.0554 1.0549 1.0635 1.0467 1.0564 1.0517 1.0499 1.0629 0.9211 0.9086 0.9874 0.1112 2.5413 2.7195 3.0865 1.0015 2.8765 0.9896 0.9860 0.9660 1.0221 2.0363 3.8572 3.8526 0.9613 1.0236 1.0581 1.0560 1.0355 1.8779 3.1209 3.7435 1.1277 3.4491 0.9407 3.8022 0.9884 1.0719 4.0457 3.6143 3.9910 3.9786 0.8770 3.9510 1.0499 1.0554 1.0549 1.0635 1.0467 1.0564 1.0517 1.0499 1.0629 0.9211 0.9086 0.9874 0.1112 2.5413 2.7195 3.0865 1.0015 2.8765 0.9896 0.9860 0.9660 1.0221 2.0363 3.8572 3.8526 0.9613 1.0236 1.0581 1.0560 1.0355 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 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5612 0.1409 0.9686 1.9352 -0.1595 0.7819 0.3687 0.8289 0.1164 0.1012 0.8097 -0.1221 0.9020 -0.1280 -0.1353 -0.3552 -0.3932 0.2123 0.1967 1.0494 0.1140 1.0667 0.1008 0.8909 0.9768 1.0144 0.8823 0.9537 0.1115 0.8827 0.8714 0.8581 0.1092 0.1024 0.9604 0.9265 0.9573 0.9564 0.9273 0.9600 0.9545 0.9414 0.9544 0.3407 0.8294 -0.2293 -0.2729 -0.2289 -0.1663 -0.2100 1.3662 1.3383 -0.1010 -0.1762 1.1948 1.2934 -0.1579 0.5317 1.3076 0.6239 1.2517 -0.2400 -0.2177 -0.1641 0.6074 0.5894 1.1407 1.0060 1.0879 1.0135 1.0127 1.0883 0 1 0 2 0 10 1 2 1 6 1 13 2 4 2 6 2 9 2 13 3 4 3 5 3 9 3 24 3 27 3 28 3 29 3 30 3 34 4 5 4 6 4 24 4 28 6 7 6 8 6 9 9 25 9 26 9 28 10 11 10 12 10 14 11 12 11 14 11 18 11 19 11 20 12 21 12 22 12 23 14 15 14 16 14 17 27 28 27 29 27 30 27 31 27 33 27 34 28 29 28 30 28 31 28 35 28 37 29 32 29 33 30 32 30 34 30 35 32 34 32 36 34 35 34 36 34 40 37 38 37 39 37 40 38 39 38 41 38 42 39 43 39 44 -0.018891155 -1178.002452595795