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:-1.5613,-.1255,-.1942;-2.8552,-.6003,-.3638;-1.6131,1.2654,-.0403;-1.0174,-.6619,.9753;-.7165,-.4966,-1.3158;-1.2247,-.4792,-2.1234;.349,-2.5849,.5756;-.0121,2.3951,.3913;.6164,.0568,1.8637;2.8564,-.8325,.0657;2.5843,-.1584,-.5932;1.6337,.987,-1.5507;.7987,.4872,-1.5165;2.2428,-1.5744,-.0846;1.5067,1.704,-.8964;.9166,2.6086,.5387;1.2174,1.9428,1.1941;.7325,-2.5918,-.3055;.2319,-1.8951,-.7734;1.4907,.4155,2.0543;2.0947,-.0397,1.425; 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 684.7334466453 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 1.976e-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 0.009 sec Total time needed 0.015 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:-1.5613,-.1255,-.1942;-2.8552,-.6003,-.3638;-1.6131,1.2654,-.0403;-1.0174,-.6619,.9753;-.7165,-.4966,-1.3158;-1.2247,-.4792,-2.1234;.349,-2.5849,.5756;-.0121,2.3951,.3913;.6164,.0568,1.8637;2.8564,-.8325,.0657;2.5843,-.1584,-.5932;1.6337,.987,-1.5507;.7987,.4872,-1.5165;2.2428,-1.5744,-.0846;1.5067,1.704,-.8964;.9166,2.6086,.5387;1.2174,1.9428,1.1941;.7325,-2.5918,-.3055;.2319,-1.8951,-.7734;1.4907,.4155,2.0543;2.0947,-.0397,1.425; -781.19094837 684.73344665 -1465.92439501 -2462.36633141 996.44193640 -1557.92245333 776.73150497 2.00574129 45.999950335205 45.999950335205 91.999900670410 -49.205342762768 -4.189466579320 -53.394809342088 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 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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 -678.0546 -677.7300 -677.5745 -526.9366 -526.6526 -526.0737 -526.0587 -525.8107 -525.7483 -188.1573 -31.9052 -30.6185 -30.3785 -26.9733 -26.5681 -26.4134 -25.9381 -25.8496 -25.3821 -13.8166 -12.7607 -12.3568 -12.1204 -11.8960 -11.8814 -11.6732 -11.3891 -11.3279 -9.9124 -9.2646 -9.1511 -8.9176 -8.6982 -8.5385 -8.3766 -8.2003 -8.0347 -7.8418 -7.5934 -7.3779 -6.5988 -6.3638 -5.9878 -5.8119 -5.7962 -5.5220 6.4587 7.5411 8.1239 9.3817 9.7137 10.8869 10.9464 11.4159 11.6168 12.0340 12.7595 13.1244 13.1994 13.3831 14.6923 16.1989 16.8990 17.9692 19.1386 25.8827 26.3285 27.1889 27.8379 27.9745 28.5997 29.1516 29.3274 29.7320 29.9700 30.3455 30.5656 31.1169 31.4831 31.7998 32.6104 32.7728 33.4511 33.6250 34.3135 34.7676 35.0640 35.3869 35.6660 35.7236 36.1276 36.3946 36.8064 37.0804 37.5491 38.1536 38.2395 38.8459 39.0957 39.4481 39.7988 40.6934 41.3381 41.4184 41.8099 42.7454 42.9856 43.6114 44.2988 46.3553 46.8352 49.0582 50.0479 50.3155 50.7335 51.9851 52.0238 52.0601 52.3008 52.3297 52.4709 52.6920 52.8116 52.8902 53.0741 53.1782 53.2341 53.4268 53.5055 53.7643 53.9692 54.3536 54.7006 55.1018 55.8377 56.8541 57.1427 57.9691 58.3287 58.5912 59.9170 61.0788 66.4480 69.5373 70.5001 71.4526 71.7923 72.8890 73.1770 73.5301 74.9399 75.4095 76.8362 78.0872 78.3490 79.1829 79.3695 79.6100 87.8722 91.8145 92.8376 93.4578 274.8064 692.3581 695.3691 697.0733 698.5280 699.1496 700.5141 894.2487 894.9323 902.9218 -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 0.685493 -0.391833 -0.400082 -0.408517 -0.751472 0.433180 0.417318 0.432401 0.430510 -0.919818 0.434742 -0.920731 0.442790 0.427534 0.432464 -0.901862 0.438228 -0.876740 0.467126 -0.908657 0.437927 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 4.3145 9.3918 9.4001 9.4085 8.7515 0.5668 0.5827 0.5676 0.5695 8.9198 0.5653 8.9207 0.5572 0.5725 0.5675 8.9019 0.5618 8.8767 0.5329 8.9087 0.5621 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 0.6855 -0.3918 -0.4001 -0.4085 -0.7515 0.4332 0.4173 0.4324 0.4305 -0.9198 0.4347 -0.9207 0.4428 0.4275 0.4325 -0.9019 0.4382 -0.8767 0.4671 -0.9087 0.4379 3.6801 1.0098 1.0086 0.9989 1.8825 0.7907 0.8166 0.8223 0.8249 1.6198 0.8398 1.6177 0.8213 0.8407 0.8415 1.6346 0.8366 1.6563 0.8005 1.6250 0.8415 3.6801 1.0098 1.0086 0.9989 1.8825 0.7907 0.8166 0.8223 0.8249 1.6198 0.8398 1.6177 0.8213 0.8407 0.8415 1.6346 0.8366 1.6563 0.8005 1.6250 0.8415 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 0.9788 0.9058 0.8670 0.8365 0.7810 0.1067 0.1141 0.7948 0.7497 0.7476 0.6794 0.7086 0.1763 0.1600 0.7065 0.6892 0.1314 0.1532 0.6790 0.1583 0.6800 0.6646 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008944121 -781.113669915370 16.12706 -17.30119 -1.17414 -0.04350 -0.55428 -0.59778 -0.89466 0.37177 -0.52289 1.41751 3.60303 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:-1.5996,-.109,-.1831;-2.8895,-.5966,-.377;-1.6504,1.29,-.05;-1.0579,-.6439,.998;-.7275,-.4996,-1.2896;-1.2184,-.4956,-2.1127;.3616,-2.604,.557;-.0035,2.4214,.3941;.6324,.0508,1.8989;2.8834,-.8271,.0703;2.5956,-.1649,-.5957;1.6557,1.0033,-1.5682;.82,.504,-1.5675;2.2705,-1.5728,-.0665;1.4965,1.7099,-.9084;.9227,2.6358,.5531;1.2104,1.9497,1.1943;.7507,-2.6275,-.3197;.2169,-1.967,-.8049;1.5068,.419,2.0687;2.095,-.0541,1.435; 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 678.1535326308 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 2.079e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 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:-1.5996,-.109,-.1831;-2.8895,-.5966,-.377;-1.6504,1.29,-.05;-1.0579,-.6439,.998;-.7275,-.4996,-1.2896;-1.2184,-.4956,-2.1127;.3616,-2.604,.557;-.0035,2.4214,.3941;.6324,.0508,1.8989;2.8834,-.8271,.0703;2.5956,-.1649,-.5957;1.6557,1.0033,-1.5682;.82,.504,-1.5675;2.2705,-1.5728,-.0665;1.4965,1.7099,-.9084;.9227,2.6358,.5531;1.2104,1.9497,1.1943;.7507,-2.6275,-.3197;.2169,-1.967,-.8049;1.5068,.419,2.0687;2.095,-.0541,1.435; -781.19029436 678.15353263 -1459.34382699 -2449.20600673 989.86217973 -1557.81882528 776.62853092 2.00587380 45.999984389292 45.999984389292 91.999968778583 -49.190730050717 -4.185487383615 -53.376217434332 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 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9.2192 9.5833 10.7522 10.7981 11.3024 11.4907 11.9328 12.6376 12.9094 13.0241 13.2483 14.5134 16.0179 16.8333 17.8319 18.8941 25.9304 26.2965 27.2401 27.8602 27.9744 28.5070 29.1161 29.3820 29.8368 30.0010 30.3463 30.5891 31.2008 31.5535 31.8559 32.5478 32.7974 33.3476 33.6408 34.1384 34.6454 34.9021 35.2637 35.5025 35.5349 36.1721 36.3583 36.8026 36.9193 37.4133 37.8204 38.0397 38.6098 39.0320 39.2333 39.5927 40.5721 41.2063 41.2495 41.7258 42.5849 43.0201 43.5218 44.2516 46.3906 46.7935 49.0026 49.7349 50.0393 50.5580 51.9138 52.0028 52.0319 52.2271 52.2830 52.4004 52.6510 52.7627 52.8300 52.9172 53.0329 53.1329 53.1795 53.4472 53.6835 53.9842 54.2902 54.5333 55.0167 55.7270 56.6279 57.0637 57.8572 58.2538 58.5851 59.8237 60.7024 65.9880 69.5275 70.2547 70.9547 71.6230 72.6049 72.9700 73.1206 74.5624 75.1640 76.5248 77.6782 77.8397 78.7657 78.9299 79.0460 87.6237 91.6729 92.5385 93.0832 274.4708 692.1026 695.1134 696.7700 698.2012 698.8131 700.2992 894.0001 894.7075 902.6983 -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 0.699710 -0.395638 -0.404442 -0.413606 -0.751967 0.428151 0.416994 0.430730 0.428281 -0.915125 0.434976 -0.914571 0.438432 0.426057 0.431246 -0.898385 0.437896 -0.873483 0.462102 -0.904479 0.437120 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 4.3003 9.3956 9.4044 9.4136 8.7520 0.5718 0.5830 0.5693 0.5717 8.9151 0.5650 8.9146 0.5616 0.5739 0.5688 8.8984 0.5621 8.8735 0.5379 8.9045 0.5629 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 0.6997 -0.3956 -0.4044 -0.4136 -0.7520 0.4282 0.4170 0.4307 0.4283 -0.9151 0.4350 -0.9146 0.4384 0.4261 0.4312 -0.8984 0.4379 -0.8735 0.4621 -0.9045 0.4371 3.6622 1.0063 1.0039 0.9911 1.8801 0.7941 0.8156 0.8222 0.8249 1.6244 0.8388 1.6221 0.8245 0.8407 0.8421 1.6368 0.8363 1.6570 0.8049 1.6278 0.8414 3.6622 1.0063 1.0039 0.9911 1.8801 0.7941 0.8156 0.8222 0.8249 1.6244 0.8388 1.6221 0.8245 0.8407 0.8421 1.6368 0.8363 1.6570 0.8049 1.6278 0.8414 -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 0.9726 0.9032 0.8655 0.8353 0.7844 0.1039 0.1132 0.7964 0.7539 0.7530 0.6825 0.7139 0.1749 0.1563 0.7146 0.6924 0.1266 0.1511 0.6816 0.1558 0.6879 0.6665 0 1 0 2 0 3 0 4 4 5 4 12 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008773604 -781.116158752005 16.37643 -17.54336 -1.16693 -0.21804 -0.44022 -0.65826 -0.95928 0.40858 -0.55071 1.44855 3.68193 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:-1.6475,-.0976,-.1758;-2.9371,-.588,-.386;-1.694,1.3093,-.0727;-1.1142,-.6231,1.0231;-.7504,-.5152,-1.2669;-1.225,-.5257,-2.1023;.3646,-2.6249,.538;-.0061,2.451,.4207;.6543,.0364,1.9274;2.8958,-.8326,.0828;2.6234,-.1587,-.5777;1.6789,1.0149,-1.5972;.8395,.5279,-1.589;2.2936,-1.5765,-.0973;1.5315,1.7096,-.9243;.9273,2.6498,.5541;1.2071,1.9668,1.2013;.7503,-2.6894,-.3391;.2509,-2.0075,-.8234;1.5215,.4222,2.0923;2.1073,-.0267,1.4382; 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 670.8357254345 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 2.177e-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 0.011 sec Total time needed 0.016 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 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7.4417 7.8668 8.9808 9.4541 10.5385 10.7250 11.1527 11.3693 11.8488 12.4789 12.7062 12.7309 13.0586 14.3634 15.8792 16.7908 17.7730 18.7280 25.9818 26.2381 27.1643 27.9176 27.9279 28.4593 29.1270 29.4453 29.8791 29.9824 30.3289 30.6502 31.1945 31.5801 31.8671 32.5036 32.7135 33.1280 33.6535 33.8356 34.5347 34.6534 35.0747 35.3169 35.4414 36.1494 36.3456 36.6854 36.9243 37.2135 37.4771 37.9672 38.5016 38.9873 39.0761 39.3613 40.4732 41.0427 41.1889 41.6432 42.5154 42.8398 43.3109 44.1031 46.2090 46.7550 48.9258 49.4805 49.8327 50.4893 51.8281 51.9401 52.0425 52.1115 52.2019 52.3254 52.5395 52.6636 52.6736 52.7291 52.8658 53.0493 53.0962 53.3521 53.5445 53.9062 54.2905 54.4086 54.9032 55.6223 56.4467 56.8877 57.7431 58.1474 58.5308 59.7680 60.4959 65.5501 69.4831 70.0401 70.6376 71.2218 72.3115 72.4953 72.7584 74.0123 74.9104 76.2459 77.3303 77.6049 78.2144 78.3056 78.7133 87.3259 91.5213 92.3583 92.7898 274.1422 691.8334 694.8350 696.5019 697.7590 698.4226 699.8252 893.8000 894.5791 902.4926 -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 0.712947 -0.398597 -0.408832 -0.419022 -0.754904 0.424274 0.417109 0.430503 0.426408 -0.909005 0.433520 -0.908978 0.435114 0.424193 0.431509 -0.895451 0.436158 -0.870639 0.456968 -0.900576 0.437301 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 4.2871 9.3986 9.4088 9.4190 8.7549 0.5757 0.5829 0.5695 0.5736 8.9090 0.5665 8.9090 0.5649 0.5758 0.5685 8.8955 0.5638 8.8706 0.5430 8.9006 0.5627 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 0.7129 -0.3986 -0.4088 -0.4190 -0.7549 0.4243 0.4171 0.4305 0.4264 -0.9090 0.4335 -0.9090 0.4351 0.4242 0.4315 -0.8955 0.4362 -0.8706 0.4570 -0.9006 0.4373 3.6454 1.0036 0.9984 0.9828 1.8741 0.7967 0.8145 0.8208 0.8251 1.6286 0.8392 1.6266 0.8272 0.8418 0.8407 1.6374 0.8370 1.6567 0.8098 1.6305 0.8399 3.6454 1.0036 0.9984 0.9828 1.8741 0.7967 0.8145 0.8208 0.8251 1.6286 0.8392 1.6266 0.8272 0.8418 0.8407 1.6374 0.8370 1.6567 0.8098 1.6305 0.8399 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 0.9680 0.9014 0.8641 0.8344 0.7872 0.1108 0.7983 0.7582 0.7583 0.6874 0.7200 0.1698 0.1521 0.7227 0.6979 0.1220 0.1446 0.6865 0.1521 0.6957 0.6702 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008585213 -781.116975095799 16.80768 -17.83316 -1.02548 -0.28485 -0.30507 -0.58992 -0.97435 0.43388 -0.54047 1.30067 3.30603 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:-1.658,-.0975,-.1773;-2.9496,-.5823,-.3826;-1.7029,1.3093,-.0822;-1.1281,-.6164,1.0266;-.7602,-.5203,-1.2668;-1.2352,-.5336,-2.0998;.3676,-2.6462,.5271;-.0026,2.4561,.4221;.6554,.0433,1.94;2.9032,-.8213,.0855;2.6318,-.1694,-.595;1.6868,1.0233,-1.6003;.8482,.5369,-1.5907;2.3155,-1.5774,-.0838;1.532,1.7273,-.9412;.9304,2.6553,.5563;1.2102,1.9767,1.206;.7589,-2.6938,-.3474;.2353,-2.0281,-.8287;1.5245,.4278,2.0966;2.1081,-.0476,1.4619; 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 669.2103662746 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 2.184e-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 0.033 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 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902.5092 -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 0.711182 -0.398444 -0.408936 -0.419753 -0.754951 0.423500 0.416346 0.429754 0.425915 -0.908543 0.434805 -0.907920 0.434672 0.424231 0.432336 -0.895575 0.437400 -0.870682 0.456581 -0.900304 0.438386 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 4.2888 9.3984 9.4089 9.4198 8.7550 0.5765 0.5837 0.5702 0.5741 8.9085 0.5652 8.9079 0.5653 0.5758 0.5677 8.8956 0.5626 8.8707 0.5434 8.9003 0.5616 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 0.7112 -0.3984 -0.4089 -0.4198 -0.7550 0.4235 0.4163 0.4298 0.4259 -0.9085 0.4348 -0.9079 0.4347 0.4242 0.4323 -0.8956 0.4374 -0.8707 0.4566 -0.9003 0.4384 3.6481 1.0038 0.9976 0.9812 1.8730 0.7971 0.8144 0.8210 0.8248 1.6288 0.8379 1.6271 0.8269 0.8408 0.8396 1.6364 0.8357 1.6549 0.8101 1.6301 0.8385 3.6481 1.0038 0.9976 0.9812 1.8730 0.7971 0.8144 0.8210 0.8248 1.6288 0.8379 1.6271 0.8269 0.8408 0.8396 1.6364 0.8357 1.6549 0.8101 1.6301 0.8385 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 0.9682 0.9023 0.8658 0.8361 0.7878 0.1105 0.7998 0.7597 0.7600 0.6889 0.7229 0.1671 0.1497 0.7254 0.6998 0.1183 0.1421 0.6876 0.1498 0.6971 0.6721 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008517111 -781.117165568892 16.88925 -17.89278 -1.00353 -0.34902 -0.29074 -0.63977 -0.96143 0.42831 -0.53311 1.30406 3.31466 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:-1.6589,-.0994,-.1792;-2.9518,-.5806,-.3792;-1.7019,1.3061,-.0859;-1.1301,-.616,1.0244;-.7657,-.5234,-1.2692;-1.2441,-.5361,-2.099;.3686,-2.6546,.5245;.0017,2.4511,.4165;.655,.0492,1.9368;2.91,-.823,.0842;2.6316,-.164,-.5847;1.6884,1.0277,-1.6;.852,.5373,-1.592;2.3179,-1.5756,-.0778;1.5317,1.7295,-.939;.9304,2.6598,.5634;1.2169,1.9739,1.2019;.758,-2.6936,-.3514;.2263,-2.0309,-.8291;1.5261,.4237,2.1021;2.1094,-.0389,1.4589; 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 668.8876849823 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 2.169e-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 0.009 sec Total time needed 0.014 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 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7.8166 8.9630 9.4113 10.4731 10.7167 11.1709 11.3245 11.8466 12.4609 12.6373 12.7226 13.0307 14.4144 15.9520 16.8346 17.8180 18.8201 25.9938 26.2733 27.2135 27.9486 27.9835 28.4572 29.1394 29.4668 29.8986 30.0091 30.3084 30.6208 31.1581 31.6082 31.8470 32.4453 32.6946 33.0125 33.6582 33.7908 34.4925 34.6007 34.9904 35.1948 35.4339 36.1370 36.3020 36.6499 36.9375 37.1389 37.4058 37.8808 38.5153 38.9465 39.0903 39.2727 40.4857 41.0611 41.2467 41.5436 42.4773 42.7968 43.3452 44.0300 46.1973 46.7233 48.9414 49.6135 49.9929 50.5318 51.8078 51.9671 52.0302 52.1148 52.2019 52.2999 52.5627 52.6692 52.7330 52.8142 52.8402 53.0043 53.0661 53.3665 53.5549 53.9120 54.2682 54.3901 54.9251 55.6285 56.4349 56.8957 57.7279 58.0999 58.5904 59.7174 60.5202 65.7009 69.5107 70.1160 70.6284 71.1341 72.2053 72.4521 72.7630 73.8860 74.9802 76.3106 77.2463 77.4922 78.1541 78.3087 78.5950 87.4043 91.5321 92.4873 92.9024 274.2443 691.8150 694.7180 696.4468 697.5529 698.3016 699.7030 893.8826 894.6649 902.5501 -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 0.707166 -0.397945 -0.408084 -0.418811 -0.754283 0.423941 0.416014 0.430056 0.426419 -0.908244 0.434451 -0.906463 0.434633 0.424603 0.431264 -0.895085 0.436345 -0.870624 0.456824 -0.899694 0.437517 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 4.2928 9.3979 9.4081 9.4188 8.7543 0.5761 0.5840 0.5699 0.5736 8.9082 0.5655 8.9065 0.5654 0.5754 0.5687 8.8951 0.5637 8.8706 0.5432 8.8997 0.5625 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 0.7072 -0.3979 -0.4081 -0.4188 -0.7543 0.4239 0.4160 0.4301 0.4264 -0.9082 0.4345 -0.9065 0.4346 0.4246 0.4313 -0.8951 0.4363 -0.8706 0.4568 -0.8997 0.4375 3.6535 1.0042 0.9983 0.9822 1.8737 0.7967 0.8144 0.8209 0.8245 1.6287 0.8383 1.6280 0.8267 0.8407 0.8406 1.6366 0.8369 1.6546 0.8099 1.6306 0.8394 3.6535 1.0042 0.9983 0.9822 1.8737 0.7967 0.8144 0.8209 0.8245 1.6287 0.8383 1.6280 0.8267 0.8407 0.8406 1.6366 0.8369 1.6546 0.8099 1.6306 0.8394 -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 0.9688 0.9032 0.8674 0.8384 0.7875 0.1106 0.8003 0.7592 0.7596 0.6895 0.7232 0.1669 0.1493 0.7263 0.7004 0.1178 0.1424 0.6883 0.1500 0.6968 0.6730 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008506901 -781.117238539966 16.89412 -17.90135 -1.00723 -0.34252 -0.29983 -0.64235 -0.95870 0.41356 -0.54514 1.31313 3.33771 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:-1.6603,-.0995,-.1798;-2.9541,-.5791,-.3774;-1.7001,1.3059,-.0906;-1.1319,-.6139,1.0237;-.7704,-.5278,-1.269;-1.2512,-.5412,-2.0976;.3683,-2.6586,.524;.0011,2.4526,.4159;.6551,.0492,1.9395;2.9122,-.8248,.0838;2.6378,-.1614,-.5818;1.6903,1.0288,-1.601;.8535,.539,-1.5957;2.3198,-1.5759,-.0834;1.5351,1.7292,-.9383;.9301,2.6602,.5634;1.2146,1.9797,1.2077;.7543,-2.6976,-.354;.23,-2.0272,-.8281;1.5268,.4241,2.103;2.1106,-.0397,1.4619; 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 668.6102893813 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 2.165e-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 0.011 sec Total time needed 0.016 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 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-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 0.705629 -0.398180 -0.408027 -0.418342 -0.753449 0.423797 0.415837 0.430229 0.426469 -0.907786 0.434479 -0.906209 0.434341 0.424250 0.431610 -0.895090 0.436540 -0.871063 0.457065 -0.899644 0.437544 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 4.2944 9.3982 9.4080 9.4183 8.7534 0.5762 0.5842 0.5698 0.5735 8.9078 0.5655 8.9062 0.5657 0.5757 0.5684 8.8951 0.5635 8.8711 0.5429 8.8996 0.5625 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 0.7056 -0.3982 -0.4080 -0.4183 -0.7534 0.4238 0.4158 0.4302 0.4265 -0.9078 0.4345 -0.9062 0.4343 0.4243 0.4316 -0.8951 0.4365 -0.8711 0.4571 -0.8996 0.4375 3.6555 1.0037 0.9983 0.9826 1.8743 0.7969 0.8145 0.8208 0.8244 1.6287 0.8382 1.6281 0.8268 0.8410 0.8403 1.6365 0.8366 1.6537 0.8098 1.6303 0.8394 3.6555 1.0037 0.9983 0.9826 1.8743 0.7969 0.8145 0.8208 0.8244 1.6287 0.8382 1.6281 0.8268 0.8410 0.8403 1.6365 0.8366 1.6537 0.8098 1.6303 0.8394 -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 0.9684 0.9033 0.8685 0.8400 0.7877 0.1108 0.8006 0.7590 0.7597 0.6901 0.7238 0.1659 0.1485 0.7275 0.7004 0.1174 0.1419 0.6891 0.1490 0.6963 0.6739 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008493160 -781.117263137535 16.90933 -17.90279 -0.99346 -0.33877 -0.28763 -0.62640 -0.94416 0.40980 -0.53436 1.29030 3.27969 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:-1.6634,-.0984,-.1811;-2.9595,-.5747,-.3753;-1.6982,1.3079,-.1012;-1.1367,-.607,1.0248;-.7773,-.5364,-1.2678;-1.2611,-.5532,-2.0953;.3671,-2.6723,.5208;-.0012,2.4536,.4194;.6555,.0484,1.943;2.9157,-.824,.0841;2.6475,-.1633,-.5862;1.6942,1.0349,-1.6019;.8585,.5447,-1.5996;2.3283,-1.5776,-.089;1.5404,1.7319,-.9359;.9276,2.6636,.5654;1.2157,1.9857,1.21;.7531,-2.7008,-.3576;.2259,-2.029,-.8272;1.5266,.4238,2.1087;2.1126,-.0356,1.4679; 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 667.8902705473 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 2.166e-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 0.008 sec Total time needed 0.015 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 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7.4565 7.8007 8.9238 9.3898 10.4188 10.7202 11.1855 11.3168 11.8480 12.4516 12.6035 12.6827 12.9865 14.4429 16.0230 16.8731 17.8277 18.8670 26.0324 26.3061 27.2288 27.9595 28.0064 28.4838 29.1346 29.4863 29.8808 30.0176 30.2909 30.6015 31.1181 31.6056 31.8395 32.4277 32.6540 32.9584 33.6451 33.7366 34.4702 34.5228 34.9455 35.1746 35.4320 36.1203 36.2870 36.6444 36.9456 37.1161 37.3896 37.8904 38.5233 38.8949 39.0958 39.2374 40.4994 41.0606 41.2441 41.4935 42.5013 42.7750 43.2451 43.9705 46.1618 46.6787 49.0038 49.6424 50.0136 50.5577 51.8078 51.9680 52.0413 52.1112 52.1980 52.3216 52.5606 52.6612 52.7260 52.8189 52.8435 52.9933 53.0629 53.3619 53.5585 53.9443 54.3123 54.4352 54.9411 55.6441 56.4434 56.8955 57.7372 58.1033 58.6003 59.7085 60.5023 65.8218 69.5266 70.1743 70.6686 71.0476 72.0954 72.3281 72.7990 73.7593 75.0409 76.3263 77.2057 77.5255 78.1114 78.1925 78.5293 87.4728 91.5664 92.5287 92.9375 274.3285 691.7910 694.6814 696.4053 697.4267 698.2361 699.5408 893.9333 894.6779 902.5818 -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 0.704551 -0.398996 -0.408349 -0.417825 -0.752364 0.423397 0.415382 0.430700 0.426650 -0.907388 0.434370 -0.905596 0.434054 0.424390 0.431883 -0.895081 0.436386 -0.871692 0.457250 -0.899535 0.437813 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 4.2954 9.3990 9.4083 9.4178 8.7524 0.5766 0.5846 0.5693 0.5733 8.9074 0.5656 8.9056 0.5659 0.5756 0.5681 8.8951 0.5636 8.8717 0.5427 8.8995 0.5622 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 0.7046 -0.3990 -0.4083 -0.4178 -0.7524 0.4234 0.4154 0.4307 0.4267 -0.9074 0.4344 -0.9056 0.4341 0.4244 0.4319 -0.8951 0.4364 -0.8717 0.4573 -0.8995 0.4378 3.6570 1.0025 0.9978 0.9830 1.8750 0.7972 0.8145 0.8205 0.8243 1.6285 0.8380 1.6281 0.8267 0.8406 0.8400 1.6364 0.8366 1.6520 0.8099 1.6302 0.8389 3.6570 1.0025 0.9978 0.9830 1.8750 0.7972 0.8145 0.8205 0.8243 1.6285 0.8380 1.6281 0.8267 0.8406 0.8400 1.6364 0.8366 1.6520 0.8099 1.6302 0.8389 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 0.9672 0.9027 0.8702 0.8421 0.7881 0.1116 0.8015 0.7586 0.7598 0.6917 0.7249 0.1637 0.1469 0.7296 0.7007 0.1160 0.1414 0.6903 0.1477 0.6955 0.6756 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008463531 -781.117259232968 16.94161 -17.91307 -0.97146 -0.37207 -0.26168 -0.63375 -0.92969 0.39634 -0.53335 1.27665 3.24499 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:-1.6633,-.0974,-.1816;-2.9611,-.5717,-.3742;-1.6961,1.3097,-.1065;-1.138,-.6023,1.0265;-.7786,-.541,-1.2671;-1.2634,-.5604,-2.094;.3693,-2.6775,.5193;-.0011,2.4538,.4183;.6564,.0491,1.943;2.9198,-.8258,.0815;2.6479,-.1624,-.5842;1.6955,1.0378,-1.6012;.8608,.5465,-1.6014;2.3277,-1.5761,-.0873;1.5377,1.7356,-.9371;.9274,2.6636,.5667;1.2127,1.9863,1.213;.7523,-2.7015,-.3603;.2245,-2.0266,-.8251;1.5284,.4221,2.1092;2.1127,-.0397,1.4688; 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 667.6643937119 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 2.169e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.019 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 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902.5606 -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 0.705184 -0.399488 -0.408703 -0.417796 -0.752506 0.423587 0.415007 0.430691 0.426614 -0.907040 0.434347 -0.905057 0.433770 0.424078 0.432013 -0.894881 0.436357 -0.871945 0.457602 -0.899178 0.437345 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 4.2948 9.3995 9.4087 9.4178 8.7525 0.5764 0.5850 0.5693 0.5734 8.9070 0.5657 8.9051 0.5662 0.5759 0.5680 8.8949 0.5636 8.8719 0.5424 8.8992 0.5627 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 0.7052 -0.3995 -0.4087 -0.4178 -0.7525 0.4236 0.4150 0.4307 0.4266 -0.9070 0.4343 -0.9051 0.4338 0.4241 0.4320 -0.8949 0.4364 -0.8719 0.4576 -0.8992 0.4373 3.6562 1.0019 0.9974 0.9831 1.8748 0.7971 0.8145 0.8206 0.8243 1.6287 0.8380 1.6285 0.8266 0.8409 0.8399 1.6367 0.8365 1.6515 0.8097 1.6303 0.8393 3.6562 1.0019 0.9974 0.9831 1.8748 0.7971 0.8145 0.8206 0.8243 1.6287 0.8380 1.6285 0.8266 0.8409 0.8399 1.6367 0.8365 1.6515 0.8097 1.6303 0.8393 -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 0.9665 0.9020 0.8706 0.8423 0.7879 0.1124 0.8020 0.7584 0.7598 0.6920 0.7252 0.1635 0.1466 0.7306 0.7006 0.1160 0.1414 0.6908 0.1473 0.6945 0.6763 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008457672 -781.117258305000 16.93638 -17.91513 -0.97876 -0.38989 -0.24005 -0.62995 -0.91857 0.39172 -0.52684 1.27764 3.24750 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:-1.6615,-.0966,-.1813;-2.9596,-.5703,-.3745;-1.6939,1.3109,-.1074;-1.1367,-.6002,1.0278;-.7761,-.5418,-1.266;-1.2602,-.5633,-2.093;.371,-2.6771,.5204;-.0021,2.4513,.4179;.6561,.0465,1.9408;2.9183,-.8262,.0808;2.6463,-.1615,-.5839;1.6951,1.0386,-1.5999;.8602,.5476,-1.602;2.325,-1.5758,-.0895;1.5364,1.7349,-.9339;.9259,2.663,.5664;1.2127,1.9842,1.2107;.7527,-2.6987,-.3597;.2224,-2.0243,-.8229;1.5271,.4216,2.1074;2.1123,-.0406,1.4678; 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 667.9501217994 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 2.170e-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 0.013 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 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7.4506 7.8000 8.9309 9.3886 10.4177 10.7260 11.1969 11.3233 11.8364 12.4559 12.6122 12.6831 12.9789 14.4307 16.0099 16.8535 17.8091 18.8432 26.0214 26.3057 27.2278 27.9581 28.0044 28.4820 29.1383 29.4841 29.8857 30.0165 30.2897 30.6086 31.1176 31.6101 31.8419 32.4253 32.6687 32.9730 33.6441 33.7335 34.4815 34.5240 34.9521 35.1823 35.4341 36.1188 36.2962 36.6446 36.9410 37.1204 37.3888 37.8834 38.5199 38.8822 39.0903 39.2248 40.4925 41.0433 41.2226 41.4635 42.5033 42.8045 43.2755 43.9605 46.1768 46.6829 48.9756 49.6174 50.0062 50.5597 51.7998 51.9601 52.0344 52.1075 52.1918 52.3249 52.5551 52.6649 52.7270 52.8174 52.8310 52.9999 53.0585 53.3587 53.5539 53.9282 54.2909 54.4344 54.9326 55.6377 56.4431 56.9022 57.7467 58.1121 58.5969 59.7127 60.4751 65.7944 69.4947 70.1465 70.7369 71.0716 72.1034 72.3582 72.7815 73.7623 75.0170 76.3338 77.2051 77.5655 78.1179 78.2120 78.5134 87.4497 91.5225 92.4928 92.9247 274.2894 691.8055 694.7071 696.4230 697.4426 698.2530 699.5616 893.9130 894.6511 902.5484 -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 0.705963 -0.399510 -0.408732 -0.417811 -0.752780 0.423767 0.414873 0.430812 0.426647 -0.907353 0.434254 -0.905147 0.433724 0.424191 0.431950 -0.894991 0.436373 -0.872090 0.457881 -0.899300 0.437279 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 4.2940 9.3995 9.4087 9.4178 8.7528 0.5762 0.5851 0.5692 0.5734 8.9074 0.5657 8.9051 0.5663 0.5758 0.5681 8.8950 0.5636 8.8721 0.5421 8.8993 0.5627 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 0.7060 -0.3995 -0.4087 -0.4178 -0.7528 0.4238 0.4149 0.4308 0.4266 -0.9074 0.4343 -0.9051 0.4337 0.4242 0.4319 -0.8950 0.4364 -0.8721 0.4579 -0.8993 0.4373 3.6551 1.0019 0.9975 0.9832 1.8748 0.7970 0.8146 0.8206 0.8243 1.6285 0.8381 1.6284 0.8266 0.8409 0.8401 1.6369 0.8365 1.6515 0.8095 1.6303 0.8394 3.6551 1.0019 0.9975 0.9832 1.8748 0.7970 0.8146 0.8206 0.8243 1.6285 0.8381 1.6284 0.8266 0.8409 0.8401 1.6369 0.8365 1.6515 0.8095 1.6303 0.8394 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 0.9665 0.9016 0.8703 0.8415 0.7878 0.1131 0.8022 0.7580 0.7595 0.6919 0.7246 0.1638 0.1468 0.7307 0.7000 0.1166 0.1421 0.6905 0.1476 0.6936 0.6761 0 1 0 2 0 3 0 4 4 5 4 18 6 17 7 15 8 19 9 10 9 13 9 20 10 11 11 12 11 14 13 17 14 15 15 16 16 19 17 18 19 20 -0.008468188 -781.117261744956 16.92254 -17.90690 -0.98437 -0.40531 -0.23230 -0.63761 -0.92006 0.39189 -0.52817 1.28627 3.26943 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:-1.6615,-.0966,-.1813;-2.9596,-.5703,-.3745;-1.6939,1.3109,-.1074;-1.1367,-.6002,1.0278;-.7761,-.5418,-1.266;-1.2602,-.5633,-2.093;.371,-2.6771,.5204;-.0021,2.4513,.4179;.6561,.0465,1.9408;2.9183,-.8262,.0808;2.6463,-.1615,-.5839;1.6951,1.0386,-1.5999;.8602,.5476,-1.602;2.325,-1.5758,-.0895;1.5364,1.7349,-.9339;.9259,2.663,.5664;1.2127,1.9842,1.2107;.7527,-2.6987,-.3597;.2224,-2.0243,-.8229;1.5271,.4216,2.1074;2.1123,-.0406,1.4678; 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 667.9501217994 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 2.170e-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 0.012 sec Total time needed 0.018 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 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