Orca 6.1.x STABLE 1 2 3 4 7s4p1d 4s1p 7s4p1d 7s4p1d 3s2p1d 2s1p 3s2p1d 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 C C C C C H C H C H H C C C C H C H C H H C H H H C H H H C H H H N H O 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 2 1 2 2 1 2 2 2 1 2 2 2 1 2 2 2 3 2 4 222.17729999999995 AuxInfo=1/0/N:22,26,30,3,4,13,14,5,7,15,17,1,2,12,9,19,34,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HHCHHHCHHHCHHHNHO/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;;s22;s22;s22;;s26;s26;s26;;s30;s30;s30;s9s22s26;s1;s19s30;/rC:.0311,-.4105,1.5068;.0267,.8848,.9075;-.257,1.1802,-.4548;.282,2.0225,1.7316;-.2549,2.4782,-.9499;-.5418,.3824,-1.1404;.2961,3.3166,1.2458;.4918,1.8634,2.7935;.041,3.5965,-.1267;-.5115,2.6227,-1.9988;.5246,4.1253,1.9397;.0168,-1.7198,.9161;.3179,-2.014,-.4389;-.2832,-2.8379,1.7494;.2866,-3.3163,-.9402;.6271,-1.2163,-1.1134;-.3227,-4.1319,1.2597;-.5003,-2.6609,2.8066;-.0477,-4.39,-.0988;.5379,-3.4843,-1.9878;-.5655,-4.9752,1.9104;-.1401,5.0854,-2.0631;-1.1997,4.9339,-2.3539;.1364,6.1172,-2.3217;.4756,4.4033,-2.6691;-.0598,6.0644,.1732;-.3567,6.924,-.45;-.8378,5.9212,.9494;.8751,6.322,.6793;.1461,-6.0056,-1.8453;1.1792,-5.7411,-2.1327;.0132,-7.0912,-1.9432;-.5547,-5.492,-2.5269;.0897,4.8764,-.6485;.041,-.4055,2.6021;-.117,-5.6873,-.4923; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 1080 RIJ-COSX (HFX calculated with COS-X)) on IntName EFEIref_dmnomeC HFTyp UHF Charge 0 Mult 2 NEL 129 Dim 342 ENuc 1171.5416860630 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 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 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 B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 1080 RIJ-COSX (HFX calculated with COS-X)) on IntName EFEIref_dmnomeC HFTyp UHF Charge 0 Mult 2 NEL 129 Dim 342 ENuc 1172.4516095781 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 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 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 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 7 1 8 222.17729999999995 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0 2 opt freq b3lyp d3bj def2-svp def2/J tightscf tightopt pal nprocs 10 end %maxcore 8000 %cpcm epsilon 3.90 refrac 1.491 # Average from doi.org/10.1016/j.optmat.2006.07.010 222.17729999999995 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( 0.0s) Cavity surface points 3141 Cavity Volume 2107.6165 Cavity Surface-area 1097.4068 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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26 27 28 29 30 31 32 33 34 35 C C C C C H C H C H H C C C C H C H C H H C H H H C H H H C H H H N H O -0.056974 0.097184 -0.046927 -0.044031 -0.078051 -0.019397 -0.072266 -0.020078 0.193079 -0.027341 -0.026253 0.097121 -0.046415 -0.038657 -0.087740 -0.014993 -0.023715 -0.014579 0.213051 -0.015507 -0.017349 0.130862 0.024458 0.030633 0.028950 0.131144 0.030620 0.024113 0.029345 0.174641 0.030297 0.039714 0.029660 -0.306763 -0.023188 -0.324646 0.608860 -0.155059 0.171008 0.158083 -0.074033 -0.007266 -0.083196 -0.006911 0.138194 0.002615 0.002972 -0.158211 0.196198 0.150557 -0.089131 -0.008301 -0.091645 -0.006422 0.159501 0.003320 0.003433 -0.006915 0.006951 0.000111 0.005721 -0.006908 0.000106 0.006926 0.005514 -0.003152 0.003068 -0.000123 0.003145 0.070246 -0.028084 0.028830 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 C C C C C H C H C H H C C C C H C H C H H C H H H C H H H C H H H N H O -0.040689 -0.064038 -0.025037 -0.015719 -0.071952 0.027064 -0.074399 0.028535 0.020429 0.028725 0.029014 -0.054250 -0.025148 -0.016520 -0.077263 0.027921 -0.055953 0.030210 0.038167 0.032823 0.033114 0.032545 0.019763 0.031167 0.022774 0.032621 0.031209 0.019759 0.023005 0.080684 0.018244 0.029613 0.018114 -0.048755 0.023884 -0.109658 0.477846 -0.069713 0.127889 0.119569 -0.039019 0.000012 -0.047532 -0.000615 0.104072 0.000130 -0.000015 -0.071338 0.146609 0.112825 -0.049443 0.000045 -0.055305 -0.000569 0.122559 0.000159 0.000088 -0.001651 0.004812 -0.000013 0.003936 -0.001683 -0.000027 0.004744 0.003911 -0.000645 0.001937 -0.000105 0.001923 0.071883 -0.000814 0.033537 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 C C C C C H C H C H H C C C C H C H C H H C H H H C H H H C H H H N H O 6.0570 5.9028 6.0469 6.0440 6.0781 1.0194 6.0723 1.0201 5.8069 1.0273 1.0263 5.9029 6.0464 6.0387 6.0877 1.0150 6.0237 1.0146 5.7869 1.0155 1.0173 5.8691 0.9755 0.9694 0.9711 5.8689 0.9694 0.9759 0.9707 5.8254 0.9697 0.9603 0.9703 7.3068 1.0232 8.3246 6.0000 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 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 7.0000 1.0000 8.0000 -0.0570 0.0972 -0.0469 -0.0440 -0.0781 -0.0194 -0.0723 -0.0201 0.1931 -0.0273 -0.0263 0.0971 -0.0464 -0.0387 -0.0877 -0.0150 -0.0237 -0.0146 0.2131 -0.0155 -0.0173 0.1309 0.0245 0.0306 0.0289 0.1311 0.0306 0.0241 0.0293 0.1746 0.0303 0.0397 0.0297 -0.3068 -0.0232 -0.3246 3.7549 3.7602 3.8020 3.8116 3.8401 0.9952 3.8157 0.9836 3.7953 0.9940 0.9939 3.7657 3.8038 3.7990 3.8083 0.9960 3.8011 0.9847 3.8684 0.9964 0.9946 3.9491 0.9836 0.9938 0.9843 3.9489 0.9938 0.9839 0.9840 3.9188 0.9859 0.9881 0.9867 3.3423 0.9895 2.2046 3.5090 3.7512 3.7839 3.7958 3.8376 0.9951 3.8124 0.9836 3.7825 0.9940 0.9939 3.7566 3.7799 3.7849 3.8046 0.9959 3.7970 0.9847 3.8513 0.9964 0.9946 3.9491 0.9835 0.9938 0.9842 3.9489 0.9938 0.9838 0.9840 3.9188 0.9859 0.9881 0.9867 3.3375 0.9885 2.2035 0.2459 0.0089 0.0182 0.0158 0.0025 0.0001 0.0033 0.0001 0.0128 0.0000 0.0000 0.0091 0.0240 0.0142 0.0037 0.0001 0.0041 0.0001 0.0171 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.0010 0.0011 1.2152 1.1880 0.9647 1.2397 1.2417 1.4310 0.9775 1.4263 0.9881 1.2642 0.9870 1.2563 0.9886 1.1803 1.2735 1.2437 1.3761 0.9787 1.4236 0.9912 1.2896 0.9904 1.3044 0.9909 1.1318 0.9604 0.9671 0.9607 1.0119 0.9672 0.9607 0.9609 1.0109 0.9664 0.9765 0.9661 0.9564 0 1 0 11 0 34 1 2 1 3 2 4 2 5 3 6 3 7 4 8 4 9 6 8 6 10 8 33 11 12 11 13 12 14 12 15 13 16 13 17 14 18 14 19 16 18 16 20 18 35 21 22 21 23 21 24 21 33 25 26 25 27 25 28 25 33 29 30 29 31 29 32 29 35 -0.071004142 -749.539357371960 0.532709860 -0.398143015 0.134566845 12.478119157 -11.036538305 1.441580852 -6.810418008 5.651004421 -1.159413587 SCF 1.854859416 4.714677955 298.15 1.00 240.33 -749.53935737 0.30186822 0.01423568 0.00141627 0.00141627 -749.22042093 0.01706822 0.30186822 0.31893644 -749.22042093 0.00094421 -749.21947672 0.00065446 0.02488527 0.01609172 0.02011307 0.06174451 -749.21947672 -0.06174451 -749.28122123 0.25813614