Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1608,.0797,.2035;-2.5127,.2675,.5564;-.3395,.5644,1.2581;-.9026,-1.2962,.068;-.8572,.7858,-1.0278;-1.629,1.2744,-1.3138;-2.7372,.3307,2.881;1.7846,.4355,1.0472;2.3048,-1.2356,-.2455;1.8505,1.8507,-1.6347;1.8204,1.1011,-2.2593;1.1618,-.5165,-2.9874;.2959,-.2981,-2.622;.9428,1.8473,-1.3012;1.5268,-1.1261,-2.3145;2.6295,.3626,.5901;2.5169,.9578,-.1783;-2.2327,.4551,3.6878;-1.3412,.5318,3.3396;1.917,-1.9836,-.7428;1.0108,-2.0165,-.4162; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.3686495430 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.258e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1608,.0797,.2035;-2.5127,.2675,.5564;-.3395,.5644,1.2581;-.9026,-1.2962,.068;-.8572,.7858,-1.0278;-1.629,1.2744,-1.3138;-2.7372,.3307,2.881;1.7846,.4355,1.0472;2.3048,-1.2356,-.2455;1.8505,1.8507,-1.6347;1.8204,1.1011,-2.2593;1.1618,-.5165,-2.9874;.2959,-.2981,-2.622;.9428,1.8473,-1.3012;1.5268,-1.1261,-2.3145;2.6295,.3626,.5901;2.5169,.9578,-.1783;-2.2327,.4551,3.6878;-1.3412,.5318,3.3396;1.917,-1.9836,-.7428;1.0108,-2.0165,-.4162; -781.17383010 651.36864954 -1432.54247965 -2395.38350544 962.84102579 -1557.75883188 776.58500177 2.00590898 46.000089142746 46.000089142746 92.000178285493 -49.181455124699 -4.175258830683 -53.356713955382 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 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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 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 -677.8553 -677.8008 -677.6992 -526.4774 -526.4753 -526.4512 -526.3933 -526.3503 -526.2855 -188.1789 -31.6872 -30.4456 -30.3568 -26.8275 -26.4477 -26.3953 -26.3826 -26.1977 -25.9992 -13.4861 -12.3821 -12.2197 -12.0978 -12.0777 -12.0525 -11.9429 -11.3197 -11.2072 -9.7903 -9.2052 -9.0599 -8.9710 -8.7871 -8.7213 -8.5379 -8.3036 -8.1800 -7.9953 -7.6622 -7.2132 -6.4104 -6.2877 -6.2854 -6.2351 -6.1600 -6.0531 6.3577 7.5933 7.7311 8.5142 8.8240 9.5300 10.0751 10.4195 11.3711 11.6485 11.9463 12.3477 12.5450 13.1796 14.2130 16.5027 16.7272 17.7685 18.7919 25.8067 27.0408 27.1543 27.1955 27.7223 28.4928 28.8819 29.3925 29.7624 29.7989 30.3882 30.4989 30.6663 31.3469 31.4832 31.9972 32.2613 32.6193 32.7618 33.4922 33.7358 33.9025 34.4648 34.5803 34.7841 35.5808 35.8106 36.5624 36.6233 37.0250 37.4667 37.7124 38.2074 38.7654 39.2787 39.6309 40.0727 40.5939 40.7322 41.1562 41.4443 42.8844 43.8487 44.2920 45.2790 46.3163 48.7035 49.5256 49.6004 50.7477 51.2567 51.7021 51.7961 51.8074 52.1235 52.4438 52.5341 52.6371 52.6664 52.7473 52.7811 52.8731 53.0318 53.1646 53.6117 53.6847 54.3574 54.4992 54.7514 55.0165 55.6928 56.3436 56.7435 57.6245 57.9181 58.6360 60.6699 66.6433 68.2311 69.3836 69.7522 70.3373 71.1425 71.3152 72.9413 73.4444 75.2718 76.4320 76.6423 77.0386 77.6114 77.8151 78.0404 87.3425 91.1156 92.3122 92.9192 274.3177 691.4021 693.0916 695.9250 696.3391 697.7591 698.8270 893.5955 894.2702 902.1785 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.695801 -0.422192 -0.424831 -0.403554 -0.738307 0.417921 0.424871 0.432117 0.436903 -0.890009 0.430933 -0.893443 0.426616 0.432035 0.435926 -0.890862 0.436788 -0.869848 0.423507 -0.894455 0.434084 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3042 9.4222 9.4248 9.4036 8.7383 0.5821 0.5751 0.5679 0.5631 8.8900 0.5691 8.8934 0.5734 0.5680 0.5641 8.8909 0.5632 8.8698 0.5765 8.8945 0.5659 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6958 -0.4222 -0.4248 -0.4036 -0.7383 0.4179 0.4249 0.4321 0.4369 -0.8900 0.4309 -0.8934 0.4266 0.4320 0.4359 -0.8909 0.4368 -0.8698 0.4235 -0.8945 0.4341 3.6706 0.9769 0.9774 1.0036 1.8764 0.8033 0.8159 0.8181 0.8359 1.6479 0.8391 1.6368 0.8213 0.8220 0.8374 1.6441 0.8360 1.5989 0.8168 1.6411 0.8178 3.6706 0.9769 0.9774 1.0036 1.8764 0.8033 0.8159 0.8181 0.8359 1.6479 0.8391 1.6368 0.8213 0.8220 0.8374 1.6441 0.8360 1.5989 0.8168 1.6411 0.8178 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 0.9002 0.8475 0.9074 0.9268 0.7902 0.7861 0.7591 0.1465 0.6911 0.7061 0.7487 0.1477 0.1365 0.7645 0.6932 0.1464 0.6902 0.7876 0.7549 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 15 8 19 9 10 9 13 9 16 10 11 11 12 11 14 14 19 15 16 17 18 19 20 -0.007868565 -781.108675579912 10.74588 -11.58960 -0.84372 1.71655 -1.22796 0.48858 -5.13127 4.61011 -0.52116 1.10552 2.81002 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1606,.0819,.2015;-2.5114,.267,.5582;-.3374,.5654,1.2548;-.9015,-1.2932,.0627;-.8604,.7901,-1.0291;-1.6327,1.2773,-1.3142;-2.7357,.3293,2.8817;1.7843,.4361,1.0485;2.3049,-1.2338,-.248;1.8483,1.8532,-1.6349;1.8245,1.0986,-2.2535;1.1627,-.5197,-2.9877;.2957,-.3026,-2.6246;.9415,1.8432,-1.2988;1.5278,-1.1266,-2.3123;2.6277,.3613,.589;2.5144,.959,-.1776;-2.2315,.4537,3.6889;-1.3406,.5323,3.3412;1.9178,-1.9853,-.7409;1.0107,-2.0154,-.4168; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.4104387034 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.255e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.032 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1606,.0819,.2015;-2.5114,.267,.5582;-.3374,.5654,1.2548;-.9015,-1.2932,.0627;-.8604,.7901,-1.0291;-1.6327,1.2773,-1.3142;-2.7357,.3293,2.8817;1.7843,.4361,1.0485;2.3049,-1.2338,-.248;1.8483,1.8532,-1.6349;1.8245,1.0986,-2.2535;1.1627,-.5197,-2.9877;.2957,-.3026,-2.6246;.9415,1.8432,-1.2988;1.5278,-1.1266,-2.3123;2.6277,.3613,.589;2.5144,.959,-.1776;-2.2315,.4537,3.6889;-1.3406,.5323,3.3412;1.9178,-1.9853,-.7409;1.0107,-2.0154,-.4168; -781.17381454 651.41043870 -1432.58425324 -2395.45698688 962.87273364 -1557.76292115 776.58910661 2.00590365 46.000090209079 46.000090209079 92.000180418157 -49.181911326744 -4.175284383973 -53.357195710717 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 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6.3563 7.5878 7.7328 8.5102 8.8282 9.5271 10.0740 10.4149 11.3732 11.6433 11.9441 12.3508 12.5433 13.1810 14.2207 16.5075 16.7336 17.7728 18.8004 25.8122 27.0378 27.1472 27.1957 27.7101 28.5012 28.8900 29.3878 29.7668 29.7984 30.3922 30.4957 30.6650 31.3431 31.4855 31.9907 32.2534 32.6097 32.7527 33.4873 33.7270 33.8949 34.4666 34.5808 34.7924 35.5749 35.8141 36.5650 36.6187 37.0155 37.4674 37.7112 38.2156 38.7666 39.2862 39.6207 40.0746 40.5771 40.7379 41.1603 41.4468 42.9194 43.8595 44.2913 45.2797 46.3252 48.7097 49.5351 49.6138 50.7490 51.2561 51.6939 51.7894 51.8075 52.1218 52.4411 52.5316 52.6306 52.6738 52.7434 52.7895 52.8831 53.0254 53.1618 53.6054 53.6740 54.3526 54.4902 54.7444 55.0184 55.7064 56.3506 56.7413 57.6314 57.9193 58.6321 60.6725 66.6604 68.2331 69.3972 69.7538 70.3458 71.1502 71.3043 72.9355 73.4478 75.2826 76.4525 76.6471 77.0671 77.6026 77.8105 78.0387 87.3473 91.1199 92.3287 92.9293 274.3313 691.3973 693.0854 695.9401 696.3402 697.7567 698.8316 893.6038 894.2801 902.1855 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.695015 -0.421898 -0.424727 -0.403373 -0.738251 0.418038 0.424904 0.432289 0.436977 -0.889992 0.430645 -0.893175 0.426577 0.432495 0.435570 -0.890638 0.436349 -0.869733 0.423439 -0.894596 0.434085 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3050 9.4219 9.4247 9.4034 8.7383 0.5820 0.5751 0.5677 0.5630 8.8900 0.5694 8.8932 0.5734 0.5675 0.5644 8.8906 0.5637 8.8697 0.5766 8.8946 0.5659 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6950 -0.4219 -0.4247 -0.4034 -0.7383 0.4180 0.4249 0.4323 0.4370 -0.8900 0.4306 -0.8932 0.4266 0.4325 0.4356 -0.8906 0.4363 -0.8697 0.4234 -0.8946 0.4341 3.6715 0.9772 0.9775 1.0038 1.8763 0.8032 0.8159 0.8180 0.8358 1.6480 0.8393 1.6366 0.8211 0.8218 0.8377 1.6444 0.8365 1.5990 0.8168 1.6410 0.8179 3.6715 0.9772 0.9775 1.0038 1.8763 0.8032 0.8159 0.8180 0.8358 1.6480 0.8393 1.6366 0.8211 0.8218 0.8377 1.6444 0.8365 1.5990 0.8168 1.6410 0.8179 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 0.9005 0.8478 0.9074 0.9270 0.7902 0.7861 0.7588 0.1467 0.6908 0.7068 0.7480 0.1481 0.1359 0.7651 0.6931 0.1469 0.6903 0.7879 0.7548 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 15 8 19 9 10 9 13 9 16 10 11 11 12 11 14 14 19 15 16 17 18 19 20 -0.007869502 -781.108687368879 10.74017 -11.58355 -0.84339 1.70362 -1.21418 0.48944 -5.11004 4.59713 -0.51291 1.10178 2.80051 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1604,.0851,.1989;-2.5102,.2674,.5598;-.3351,.5668,1.251;-.9006,-1.2891,.0557;-.8635,.7963,-1.0303;-1.6364,1.282,-1.3149;-2.7331,.3265,2.8825;1.7838,.4346,1.0496;2.3051,-1.2338,-.2447;1.8458,1.8518,-1.6304;1.8235,1.1022,-2.2545;1.1663,-.5235,-2.987;.2972,-.3072,-2.6288;.9367,1.8427,-1.3003;1.5273,-1.1321,-2.3109;2.6267,.3597,.5895;2.5133,.9596,-.1753;-2.2297,.4525,3.6903;-1.339,.5321,3.3436;1.9192,-1.9849,-.7391;1.0118,-2.0166,-.4164; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.5183803757 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.253e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.041 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1604,.0851,.1989;-2.5102,.2674,.5598;-.3351,.5668,1.251;-.9006,-1.2891,.0557;-.8635,.7963,-1.0303;-1.6364,1.282,-1.3149;-2.7331,.3265,2.8825;1.7838,.4346,1.0496;2.3051,-1.2338,-.2447;1.8458,1.8518,-1.6304;1.8235,1.1022,-2.2545;1.1663,-.5235,-2.987;.2972,-.3072,-2.6288;.9367,1.8427,-1.3003;1.5273,-1.1321,-2.3109;2.6267,.3597,.5895;2.5133,.9596,-.1753;-2.2297,.4525,3.6903;-1.339,.5321,3.3436;1.9192,-1.9849,-.7391;1.0118,-2.0166,-.4164; -781.17380627 651.51838038 -1432.69218665 -2395.69044241 962.99825576 -1557.76887786 776.59507159 2.00589591 46.000087583563 46.000087583563 92.000175167125 -49.182738075216 -4.175369535089 -53.358107610305 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 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6.3667 7.5859 7.7399 8.5167 8.8322 9.5249 10.0738 10.4336 11.3800 11.6497 11.9465 12.3583 12.5609 13.1853 14.2283 16.5157 16.7453 17.7772 18.8120 25.8151 27.0374 27.1504 27.2033 27.7160 28.5011 28.8890 29.3823 29.7723 29.8013 30.3998 30.4949 30.6646 31.3494 31.4895 32.0014 32.2663 32.6215 32.7594 33.4857 33.7271 33.8903 34.4663 34.5990 34.8007 35.5722 35.8222 36.5738 36.6214 37.0144 37.4725 37.7219 38.2290 38.7717 39.2922 39.6149 40.0820 40.5696 40.7465 41.1667 41.4579 42.8932 43.8472 44.2852 45.2865 46.3049 48.7235 49.5490 49.6303 50.7529 51.2621 51.7002 51.7939 51.8153 52.1236 52.4458 52.5374 52.6411 52.6882 52.7418 52.7938 52.8776 53.0283 53.1664 53.6110 53.6869 54.3563 54.4893 54.7414 55.0302 55.7202 56.3529 56.7503 57.6310 57.9156 58.6430 60.6863 66.6830 68.2380 69.3938 69.7547 70.3545 71.1619 71.3295 72.9674 73.4534 75.3014 76.4469 76.6492 77.0938 77.6276 77.8302 78.0935 87.3566 91.1298 92.3484 92.9394 274.3506 691.4074 693.0786 695.9350 696.3529 697.7502 698.8485 893.6155 894.2935 902.1961 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.694326 -0.421679 -0.424561 -0.403332 -0.738175 0.417942 0.424998 0.432287 0.437316 -0.890262 0.430759 -0.893241 0.426208 0.432981 0.435799 -0.890998 0.436868 -0.869686 0.423377 -0.894785 0.433859 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3057 9.4217 9.4246 9.4033 8.7382 0.5821 0.5750 0.5677 0.5627 8.8903 0.5692 8.8932 0.5738 0.5670 0.5642 8.8910 0.5631 8.8697 0.5766 8.8948 0.5661 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6943 -0.4217 -0.4246 -0.4033 -0.7382 0.4179 0.4250 0.4323 0.4373 -0.8903 0.4308 -0.8932 0.4262 0.4330 0.4358 -0.8910 0.4369 -0.8697 0.4234 -0.8948 0.4339 3.6724 0.9775 0.9776 1.0037 1.8760 0.8032 0.8159 0.8181 0.8356 1.6479 0.8390 1.6360 0.8211 0.8215 0.8376 1.6444 0.8359 1.5990 0.8166 1.6409 0.8180 3.6724 0.9775 0.9776 1.0037 1.8760 0.8032 0.8159 0.8181 0.8356 1.6479 0.8390 1.6360 0.8211 0.8215 0.8376 1.6444 0.8359 1.5990 0.8166 1.6409 0.8180 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 0.9008 0.8481 0.9075 0.9272 0.7902 0.7860 0.7587 0.1471 0.6902 0.7076 0.7472 0.1479 0.1349 0.7661 0.6927 0.1472 0.6900 0.7882 0.7550 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 15 8 19 9 10 9 13 9 16 10 11 11 12 11 14 14 19 15 16 17 18 19 20 -0.007867195 -781.108699704669 10.72822 -11.57666 -0.84843 1.68469 -1.19385 0.49084 -5.09239 4.57479 -0.51760 1.10845 2.81747 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1612,.0898,.1953;-2.5103,.2696,.56;-.3341,.5684,1.2473;-.9012,-1.284,.0459;-.8669,.8058,-1.0315;-1.641,1.2901,-1.3161;-2.7282,.3224,2.8829;1.7828,.4303,1.0491;2.3052,-1.2333,-.2398;1.8403,1.8498,-1.6266;1.8204,1.1032,-2.254;1.1691,-.5314,-2.9887;.301,-.3117,-2.6308;.9292,1.8405,-1.3013;1.5329,-1.1331,-2.3078;2.6277,.3603,.5915;2.5112,.9563,-.1759;-2.2268,.4488,3.6916;-1.3353,.532,3.3468;1.9205,-1.9839,-.7365;1.0134,-2.0182,-.4132; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.5108375464 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.253e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1612,.0898,.1953;-2.5103,.2696,.56;-.3341,.5684,1.2473;-.9012,-1.284,.0459;-.8669,.8058,-1.0315;-1.641,1.2901,-1.3161;-2.7282,.3224,2.8829;1.7828,.4303,1.0491;2.3052,-1.2333,-.2398;1.8403,1.8498,-1.6266;1.8204,1.1032,-2.254;1.1691,-.5314,-2.9887;.301,-.3117,-2.6308;.9292,1.8405,-1.3013;1.5329,-1.1331,-2.3078;2.6277,.3603,.5915;2.5112,.9563,-.1759;-2.2268,.4488,3.6916;-1.3353,.532,3.3468;1.9205,-1.9839,-.7365;1.0134,-2.0182,-.4132; -781.17376598 651.51083755 -1432.68460352 -2395.67336622 962.98876269 -1557.76564357 776.59187759 2.00590000 46.000081820063 46.000081820063 92.000163640126 -49.182439246634 -4.175331468978 -53.357770715612 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 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902.1953 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 0.694390 -0.421627 -0.424520 -0.403531 -0.738171 0.417949 0.425189 0.432206 0.437110 -0.890313 0.430144 -0.893130 0.425853 0.433721 0.435915 -0.891016 0.437068 -0.869524 0.423120 -0.894595 0.433760 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 4.3056 9.4216 9.4245 9.4035 8.7382 0.5821 0.5748 0.5678 0.5629 8.8903 0.5699 8.8931 0.5741 0.5663 0.5641 8.8910 0.5629 8.8695 0.5769 8.8946 0.5662 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 0.6944 -0.4216 -0.4245 -0.4035 -0.7382 0.4179 0.4252 0.4322 0.4371 -0.8903 0.4301 -0.8931 0.4259 0.4337 0.4359 -0.8910 0.4371 -0.8695 0.4231 -0.8946 0.4338 3.6722 0.9775 0.9776 1.0034 1.8757 0.8033 0.8158 0.8182 0.8359 1.6480 0.8394 1.6356 0.8211 0.8212 0.8376 1.6447 0.8358 1.5991 0.8167 1.6411 0.8180 3.6722 0.9775 0.9776 1.0034 1.8757 0.8033 0.8158 0.8182 0.8359 1.6480 0.8394 1.6356 0.8211 0.8212 0.8376 1.6447 0.8358 1.5991 0.8167 1.6411 0.8180 -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 0.9008 0.8482 0.9074 0.9270 0.7902 0.7857 0.7586 0.1478 0.6898 0.7087 0.7458 0.1480 0.1341 0.7670 0.6924 0.1474 0.6898 0.7886 0.7553 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 15 8 19 9 10 9 13 9 16 10 11 11 12 11 14 14 19 15 16 17 18 19 20 -0.007865869 -781.108704196244 10.73057 -11.58004 -0.84947 1.65549 -1.16492 0.49057 -5.06100 4.54542 -0.51558 1.10819 2.81679 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B F F F O H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1612,.0898,.1953;-2.5103,.2696,.56;-.3341,.5684,1.2473;-.9012,-1.284,.0459;-.8669,.8058,-1.0315;-1.641,1.2901,-1.3161;-2.7282,.3224,2.8829;1.7828,.4303,1.0491;2.3052,-1.2333,-.2398;1.8403,1.8498,-1.6266;1.8204,1.1032,-2.254;1.1691,-.5314,-2.9887;.301,-.3117,-2.6308;.9292,1.8405,-1.3013;1.5329,-1.1331,-2.3078;2.6277,.3603,.5915;2.5112,.9563,-.1759;-2.2268,.4488,3.6916;-1.3353,.532,3.3468;1.9205,-1.9839,-.7365;1.0134,-2.0182,-.4132; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 611 RIJ-ON(X) (HFX calculated with O(N)) on functions 611 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 92 Dim 172 ENuc 651.5108375464 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 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off 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 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.253e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12/E:(2,3,4);;;;;/CRV:1.4;;;;;/rA:21nB4FFFOHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;/rC:-1.1612,.0898,.1953;-2.5103,.2696,.56;-.3341,.5684,1.2473;-.9012,-1.284,.0459;-.8669,.8058,-1.0315;-1.641,1.2901,-1.3161;-2.7282,.3224,2.8829;1.7828,.4303,1.0491;2.3052,-1.2333,-.2398;1.8403,1.8498,-1.6266;1.8204,1.1032,-2.254;1.1691,-.5314,-2.9887;.301,-.3117,-2.6308;.9292,1.8405,-1.3013;1.5329,-1.1331,-2.3078;2.6277,.3603,.5915;2.5112,.9563,-.1759;-2.2268,.4488,3.6916;-1.3353,.532,3.3468;1.9205,-1.9839,-.7365;1.0134,-2.0182,-.4132; -781.17378381 651.51083755 -1432.68462136 -2395.67423001 962.98960865 -1557.76679475 776.59301094 2.00589855 46.000081819866 46.000081819866 92.000163639732 -49.182471634140 -4.175332588277 -53.357804222417 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 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0.8180 3.6722 0.9775 0.9776 1.0034 1.8757 0.8033 0.8158 0.8182 0.8358 1.6481 0.8394 1.6355 0.8211 0.8212 0.8375 1.6446 0.8358 1.5990 0.8167 1.6411 0.8180 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 0.9008 0.8482 0.9074 0.9270 0.7902 0.7857 0.7586 0.1478 0.6898 0.7087 0.7458 0.1480 0.1341 0.7670 0.6924 0.1474 0.6897 0.7886 0.7553 0 1 0 2 0 3 0 4 4 5 6 17 7 15 8 15 8 19 9 10 9 13 9 16 10 11 11 12 11 14 14 19 15 16 17 18 19 20 -0.007865869 -781.108722030614 10.73057 -11.58005 -0.84948 1.65549 -1.16488 0.49062 -5.06100 4.54543 -0.51556 1.10821 2.81685