Orca 6.0.1 RELEASE 1 2 7s4p1d 4s1p 3s2p1d 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 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 240.21399999999988 AuxInfo=1/0/N:1,14,15,4,8,2,11,10,18,17,12,5,6,20,19,16,9,13,3,7/E:(2,3)/CRV:1.3,6.3,16.3/rA:53nC3C3CCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s7;s9;s10;s11;s12;s13;s13;s9s13;s16;s17;s7s18;s3s19;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;s8;s8;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s9;s17;s17;s18;s18;s19;s20;s20;/rC:5.3728,.0527,-1.8139;4.5852,-.9044,-1.3286;3.364,-.7204,-.427;3.7111,-1.407,.9087;3.0259,.7658,-.2192;1.7065,1.0184,.5232;.4928,.3733,-.1739;.2207,1.0457,-1.5316;-.7999,.5587,.7161;-1.082,2.0116,1.1266;-2.458,2.2065,1.7478;-3.525,1.6859,.7967;-3.3988,.181,.4919;-4.3054,-.177,-.7022;-3.8394,-.6616,1.7312;-1.9667,-.2362,.2588;-1.6941,-1.5948,-.2557;-.3736,-1.8399,-1.0041;.8003,-1.1334,-.3366;2.1283,-1.3978,-1.0753;5.202,1.1131,-1.6167;6.2379,-.198,-2.4298;4.8195,-1.9515,-1.5565;3.9629,-2.4647,.7428;2.8843,-1.3699,1.634;4.584,-.9212,1.3672;3.8412,1.2577,.3331;2.9822,1.259,-1.2042;1.56,2.1052,.6093;1.7745,.6266,1.5531;.2422,2.1407,-1.447;-.7641,.7651,-1.9433;.9767,.7686,-2.2772;-.9978,2.652,.2355;-.2941,2.3339,1.8187;-2.5197,1.6954,2.7224;-2.6242,3.2727,1.9506;-3.4621,2.2401,-.1547;-4.536,1.8627,1.1916;-4.4644,-1.2564,-.8134;-3.912,.2299,-1.6447;-5.2861,.2855,-.5245;-3.8416,-1.7364,1.5081;-3.2113,-.4759,2.6126;-4.868,-.3563,1.9697;-.5935,-.018,1.6554;-1.6457,-2.1573,.7056;-2.5629,-2.0087,-.7802;-.4804,-1.5051,-2.047;-.2039,-2.9247,-1.0446;.904,-1.5461,.6845;2.043,-1.0577,-2.1206;2.2889,-2.4875,-1.1228; Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1343 RIJ-COSX (HFX calculated with COS-X)) on IntName freq_set0_5_lastopt HFTyp RHF Charge 1 Mult 1 NEL 152 Dim 445 ENuc 1730.3527713887 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 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange M062X Correlation M062X PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.540000 ScalDFX 0.460000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1343 RIJ-COSX (HFX calculated with COS-X)) on IntName freq_set0_5_lastopt HFTyp RHF Charge 1 Mult 1 NEL 152 Dim 445 ENuc 1753.5624575484 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) 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 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 1 1 M062X def2-SVP Opt freq TightSCF defgrid3 RIJCOSX def2/J maxcore 4000 geom MaxIter 1000 240.21399999999988 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-0.023537 -0.074270 -0.026815 -0.004378 0.270434 -0.030385 0.001057 -0.036366 -0.013856 0.028033 0.040373 0.033851 0.035042 0.017831 0.040755 0.041529 0.028867 0.035247 0.029705 0.039056 0.021996 0.046331 0.035683 0.047593 0.030590 0.049316 0.035482 0.043560 0.037699 0.040574 0.053568 0.042371 0.040069 0.059866 0.066801 0.074690 0.045900 0.037215 0.052762 0.027902 0.030427 0.035165 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 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 6.0625 6.0219 6.3127 6.0037 5.9742 5.9280 6.3812 6.0138 6.0314 5.9730 6.0175 5.9727 6.4316 5.9814 6.0044 6.0136 5.9594 5.9645 6.1055 5.9133 0.9480 0.9334 0.9636 0.9470 0.9609 0.9354 0.9385 0.9575 0.9490 0.9658 0.9284 0.9703 0.9112 0.9415 0.9285 0.9467 0.9245 0.9495 0.9342 0.9320 0.9133 0.9172 0.9165 0.9172 0.9006 0.9256 0.9050 0.9206 0.9379 0.9191 0.9766 0.9597 0.9585 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0625 -0.0219 -0.3127 -0.0037 0.0258 0.0720 -0.3812 -0.0138 -0.0314 0.0270 -0.0175 0.0273 -0.4316 0.0186 -0.0044 -0.0136 0.0406 0.0355 -0.1055 0.0867 0.0520 0.0666 0.0364 0.0530 0.0391 0.0646 0.0615 0.0425 0.0510 0.0342 0.0716 0.0297 0.0888 0.0585 0.0715 0.0533 0.0755 0.0505 0.0658 0.0680 0.0867 0.0828 0.0835 0.0828 0.0994 0.0744 0.0950 0.0794 0.0621 0.0809 0.0234 0.0403 0.0415 3.9799 3.9762 4.0295 3.8728 4.0057 3.9693 3.9752 3.8602 3.8250 3.9863 4.0294 3.9091 4.0186 3.8931 3.8639 3.5962 3.9976 4.0014 3.9945 3.8664 0.9811 0.9709 0.9831 0.9913 0.9896 0.9916 0.9794 0.9892 0.9838 0.9906 0.9974 1.0143 1.0029 0.9870 0.9736 0.9840 0.9745 0.9912 0.9827 0.9919 0.9917 0.9920 0.9922 0.9884 0.9907 0.9877 0.9785 0.9826 0.9880 0.9776 0.9866 0.9958 0.9891 3.9799 3.9762 4.0295 3.8728 4.0057 3.9693 3.9752 3.8602 3.8250 3.9863 4.0294 3.9091 4.0186 3.8931 3.8639 3.5962 3.9976 4.0014 3.9945 3.8664 0.9811 0.9709 0.9831 0.9913 0.9896 0.9916 0.9794 0.9892 0.9838 0.9906 0.9974 1.0143 1.0029 0.9870 0.9736 0.9840 0.9745 0.9912 0.9827 0.9919 0.9917 0.9920 0.9922 0.9884 0.9907 0.9877 0.9785 0.9826 0.9880 0.9776 0.9866 0.9958 0.9891 -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 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0307 0.9417 0.9445 0.9759 0.9597 1.0015 1.0333 0.9958 0.9659 0.9640 0.9644 1.0856 0.9245 0.9291 1.0210 0.9264 0.9314 0.9823 0.8796 0.9624 0.9570 0.9531 0.9545 1.0028 1.1105 0.8577 1.0830 0.9395 0.9288 1.0583 0.9504 0.9351 1.0100 0.9389 0.9366 1.0182 0.9350 0.9972 0.9581 0.9577 0.9540 0.9609 0.9606 0.9492 1.1093 1.0339 0.8802 0.9364 1.0528 0.9315 0.9288 1.0367 0.9080 0.9376 0.9305 0 1 0 20 0 21 1 2 1 22 2 3 2 4 2 19 3 23 3 24 3 25 4 5 4 26 4 27 5 6 5 28 5 29 6 7 6 8 6 18 7 30 7 31 7 32 8 9 8 15 8 45 9 10 9 33 9 34 10 11 10 35 10 36 11 12 11 37 11 38 12 13 12 14 12 15 13 39 13 40 13 41 14 42 14 43 14 44 15 16 16 17 16 46 16 47 17 18 17 48 17 49 18 19 18 50 19 51 19 52 -780.780582161476 -3.975406332 1.451784193 -2.523622138 0.848057804 -1.149275846 -0.301218042 -0.144810485 0.791937808 0.647127323 SCF 2.622627457 6.666189225 298.15 1.00 273.48 -780.78058216 0.49129331 0.01748569 0.00141627 0.00141627 -780.26897062 0.02031824 0.49129331 0.51161154 -780.26897062 0.00094421 -780.26802641 0.00000000 0.02939496 0.01599023 0.02029611 0.06568131 -780.26802641 -0.06568131 -780.33370772 0.44687444