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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4668,-.7249,-.1742;.2566,-.4612,-1.5109;-.5564,-1.4969,.3589;1.711,-1.2547,.0624;.417,.6254,.5921;1.2335,1.1608,.3986;-.4413,1.1549,.4049;-3.471,-.6214,1.4928;-1.7984,1.7325,.0782;-2.4338,1.0069,.2975;2.7572,1.6148,-.1006;3.2704,.8671,.2232;-1.88,1.8639,-.8703;2.7578,1.5116,-1.057;-3.2058,-.4792,.5817;-2.4557,-1.072,.4361; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.6145564349 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 2.049e-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 0.079 sec Total time needed 0.101 sec 0 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4668,-.7249,-.1742;.2566,-.4612,-1.5109;-.5564,-1.4969,.3589;1.711,-1.2547,.0624;.417,.6254,.5921;1.2335,1.1608,.3986;-.4413,1.1549,.4049;-3.471,-.6214,1.4928;-1.7984,1.7325,.0782;-2.4338,1.0069,.2975;2.7572,1.6148,-.1006;3.2704,.8671,.2232;-1.88,1.8639,-.8703;2.7578,1.5116,-1.057;-3.2058,-.4792,.5817;-2.4557,-1.072,.4361; -629.11389415 453.61455643 -1082.72845058 -1776.67244012 693.94398954 -1254.49140455 625.37751040 2.00597461 36.000049181729 36.000049181729 72.000098363458 -39.206894200479 -3.289543841301 -42.496438041780 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7014 -681.4431 -681.3807 -531.6860 -531.6800 -531.0769 -530.9857 -192.2433 -35.6080 -34.3876 -34.2119 -32.0443 -31.5537 -31.1636 -30.7293 -18.0660 -17.6053 -17.3402 -17.0163 -16.7401 -15.8255 -15.2394 -15.0037 -13.8177 -13.5000 -13.1647 -12.6870 -12.6316 -12.5121 -12.0662 -11.8608 -11.4834 -11.3509 -11.1806 -10.8823 -10.6744 2.4864 2.8998 3.9097 4.8081 5.6209 6.2705 7.3573 7.7167 7.8708 8.5657 9.4103 9.8959 10.7358 13.2517 13.9488 15.1012 21.4836 21.8568 22.5226 23.5654 23.9406 24.6313 25.2019 25.4388 25.9618 26.2118 27.2867 28.3226 29.3080 29.8994 30.0393 30.2971 30.9830 31.3974 31.7034 32.0113 32.4938 33.2532 33.5557 33.7903 34.0499 34.6385 34.8925 35.1730 35.5584 35.8040 36.6707 37.1578 37.5270 37.6980 39.9225 40.3883 41.2623 45.1734 45.6507 45.7146 46.7325 47.1243 47.2526 47.3537 47.5565 47.6775 47.9513 48.1522 48.7677 48.8106 48.8789 49.2239 49.4256 51.6273 52.2910 52.9507 53.4020 54.9261 56.6254 58.3566 63.8692 65.9750 67.0905 67.3434 67.7546 69.2319 69.9582 71.7772 72.8661 73.1273 74.0895 77.4595 81.1122 88.6979 88.8866 89.4182 270.1806 687.2630 688.6875 693.2796 696.9315 890.8851 891.4894 899.8820 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.724519 -0.374967 -0.382522 -0.369654 -0.803739 0.502562 0.511243 0.434464 -0.861897 0.468820 -0.812032 0.454201 0.440103 0.449269 -0.846302 0.465934 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2755 9.3750 9.3825 9.3697 8.8037 0.4974 0.4888 0.5655 8.8619 0.5312 8.8120 0.5458 0.5599 0.5507 8.8463 0.5341 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7245 -0.3750 -0.3825 -0.3697 -0.8037 0.5026 0.5112 0.4345 -0.8619 0.4688 -0.8120 0.4542 0.4401 0.4493 -0.8463 0.4659 3.6299 1.0355 1.0332 1.0390 1.8387 0.7663 0.7613 0.7927 1.7024 0.8045 1.7476 0.7809 0.7885 0.7804 1.6991 0.7914 3.6299 1.0355 1.0332 1.0390 1.8387 0.7663 0.7613 0.7927 1.7024 0.8045 1.7476 0.7809 0.7885 0.7804 1.6991 0.7914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.9190 0.9905 0.6525 0.6032 0.5313 0.1614 0.2245 0.7933 0.6406 0.7864 0.1637 0.7689 0.7785 0.7139 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005416898 -629.061909168149 -4.87102 4.84546 -0.02556 9.28854 -8.29881 0.98973 2.48360 -2.40391 0.07969 0.99326 2.52467 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4666,-.7248,-.1744;.256,-.4613,-1.5111;-.5563,-1.4971,.3589;1.711,-1.2544,.0618;.4167,.6254,.5918;1.2332,1.1609,.3984;-.4416,1.155,.4045;-3.4694,-.6206,1.4937;-1.7987,1.7325,.0777;-2.4335,1.0068,.2984;2.757,1.6144,-.1;3.2697,.8662,.2237;-1.8806,1.8623,-.8709;2.76,1.513,-1.0565;-3.2064,-.4793,.5819;-2.4559,-1.0715,.4355; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.6107143005 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 2.049e-02 Time for diagonalization 0.025 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.073 sec 0 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4666,-.7248,-.1744;.256,-.4613,-1.5111;-.5563,-1.4971,.3589;1.711,-1.2544,.0618;.4167,.6254,.5918;1.2332,1.1609,.3984;-.4416,1.155,.4045;-3.4694,-.6206,1.4937;-1.7987,1.7325,.0777;-2.4335,1.0068,.2984;2.757,1.6144,-.1;3.2697,.8662,.2237;-1.8806,1.8623,-.8709;2.76,1.513,-1.0565;-3.2064,-.4793,.5819;-2.4559,-1.0715,.4355; -629.11389591 453.61071430 -1082.72461021 -1776.66377969 693.93916947 -1254.49142645 625.37753053 2.00597458 36.000049153914 36.000049153914 72.000098307829 -39.206879067719 -3.289540940667 -42.496420008386 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7025 -681.4432 -681.3802 -531.6865 -531.6813 -531.0794 -530.9860 -192.2436 -35.6083 -34.3881 -34.2117 -32.0452 -31.5546 -31.1648 -30.7306 -18.0674 -17.6059 -17.3403 -17.0165 -16.7415 -15.8261 -15.2398 -15.0039 -13.8189 -13.5005 -13.1648 -12.6874 -12.6319 -12.5140 -12.0666 -11.8615 -11.4838 -11.3510 -11.1811 -10.8834 -10.6755 2.4862 2.8986 3.9102 4.8083 5.6199 6.2699 7.3567 7.7151 7.8693 8.5636 9.4105 9.8948 10.7358 13.2508 13.9497 15.1009 21.4811 21.8547 22.5230 23.5652 23.9398 24.6322 25.2015 25.4384 25.9622 26.2115 27.2889 28.3228 29.3077 29.8972 30.0400 30.2942 30.9814 31.4008 31.7043 32.0087 32.4903 33.2510 33.5543 33.7908 34.0496 34.6372 34.8919 35.1737 35.5585 35.8044 36.6712 37.1579 37.5273 37.6993 39.9228 40.3901 41.2616 45.1728 45.6514 45.7146 46.7330 47.1231 47.2530 47.3540 47.5549 47.6756 47.9486 48.1513 48.7655 48.8081 48.8788 49.2240 49.4216 51.6264 52.2916 52.9499 53.4015 54.9250 56.6234 58.3568 63.8696 65.9711 67.0890 67.3419 67.7464 69.2321 69.9571 71.7781 72.8692 73.1270 74.0848 77.4577 81.1124 88.6979 88.8865 89.4180 270.1794 687.2602 688.6870 693.2808 696.9309 890.8840 891.4893 899.8808 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.724523 -0.374955 -0.382537 -0.369663 -0.803755 0.502612 0.511216 0.434461 -0.861869 0.468739 -0.812061 0.454219 0.440147 0.449262 -0.846245 0.465907 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2755 9.3750 9.3825 9.3697 8.8038 0.4974 0.4888 0.5655 8.8619 0.5313 8.8121 0.5458 0.5599 0.5507 8.8462 0.5341 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7245 -0.3750 -0.3825 -0.3697 -0.8038 0.5026 0.5112 0.4345 -0.8619 0.4687 -0.8121 0.4542 0.4401 0.4493 -0.8462 0.4659 3.6298 1.0355 1.0332 1.0390 1.8387 0.7662 0.7613 0.7927 1.7025 0.8046 1.7475 0.7809 0.7885 0.7804 1.6992 0.7914 3.6298 1.0355 1.0332 1.0390 1.8387 0.7662 0.7613 0.7927 1.7025 0.8046 1.7475 0.7809 0.7885 0.7804 1.6992 0.7914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.9190 0.9904 0.6525 0.6032 0.5313 0.1613 0.2245 0.7933 0.6407 0.7864 0.1637 0.7689 0.7785 0.7139 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005417012 -629.061911434038 -4.86779 4.84583 -0.02196 9.28896 -8.29803 0.99093 2.48583 -2.40566 0.08017 0.99441 2.52760 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 B F F F O H H H O H O H H H O H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4666,-.7248,-.1744;.256,-.4613,-1.5111;-.5563,-1.4971,.3589;1.711,-1.2544,.0618;.4167,.6254,.5918;1.2332,1.1609,.3984;-.4416,1.155,.4045;-3.4694,-.6206,1.4937;-1.7987,1.7325,.0777;-2.4335,1.0068,.2984;2.757,1.6144,-.1;3.2697,.8662,.2237;-1.8806,1.8623,-.8709;2.76,1.513,-1.0565;-3.2064,-.4793,.5819;-2.4559,-1.0715,.4355; 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 480 RIJ-ON(X) (HFX calculated with O(N)) on functions 480 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 136 ENuc 453.6107143005 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 2.049e-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 0.024 sec Total time needed 0.034 sec 0 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 2 131.80380959999997 AuxInfo=1/0/N:1,2,3,4,5;15;9;11/E:(2,3,4);;;/CRV:1.4,5.3;;;/rA:16nB4FFFO3HHHOHOHHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;;s11;s9;s11;s8;s15;/rC:.4666,-.7248,-.1744;.256,-.4613,-1.5111;-.5563,-1.4971,.3589;1.711,-1.2544,.0618;.4167,.6254,.5918;1.2332,1.1609,.3984;-.4416,1.155,.4045;-3.4694,-.6206,1.4937;-1.7987,1.7325,.0777;-2.4335,1.0068,.2984;2.757,1.6144,-.1;3.2697,.8662,.2237;-1.8806,1.8623,-.8709;2.76,1.513,-1.0565;-3.2064,-.4793,.5819;-2.4559,-1.0715,.4355; -629.11389352 453.61071430 -1082.72460782 -1776.66380756 693.93919974 -1254.49138108 625.37748756 2.00597464 36.000049164104 36.000049164104 72.000098328209 -39.206887276192 -3.289541922229 -42.496429198421 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7017 -681.4432 -681.3806 -531.6860 -531.6800 -531.0774 -530.9870 -192.2434 -35.6080 -34.3877 -34.2118 -32.0448 -31.5541 -31.1644 -30.7302 -18.0670 -17.6055 -17.3400 -17.0159 -16.7410 -15.8259 -15.2396 -15.0037 -13.8184 -13.5000 -13.1646 -12.6872 -12.6316 -12.5137 -12.0662 -11.8613 -11.4835 -11.3509 -11.1807 -10.8828 -10.6752 2.4863 2.8989 3.9101 4.8083 5.6202 6.2701 7.3568 7.7156 7.8699 8.5639 9.4110 9.8953 10.7361 13.2510 13.9500 15.1011 21.4814 21.8553 22.5233 23.5654 23.9399 24.6324 25.2019 25.4388 25.9623 26.2118 27.2891 28.3232 29.3079 29.8975 30.0402 30.2944 30.9818 31.4011 31.7045 32.0093 32.4905 33.2512 33.5544 33.7914 34.0500 34.6373 34.8921 35.1739 35.5585 35.8046 36.6714 37.1582 37.5275 37.6993 39.9233 40.3905 41.2619 45.1732 45.6516 45.7149 46.7334 47.1238 47.2533 47.3543 47.5556 47.6757 47.9491 48.1516 48.7661 48.8088 48.8790 49.2242 49.4216 51.6269 52.2920 52.9502 53.4021 54.9253 56.6236 58.3571 63.8698 65.9712 67.0892 67.3422 67.7472 69.2323 69.9574 71.7783 72.8695 73.1272 74.0858 77.4583 81.1127 88.6980 88.8868 89.4183 270.1797 687.2610 688.6873 693.2814 696.9317 890.8842 891.4895 899.8809 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 0.724526 -0.374955 -0.382534 -0.369674 -0.803759 0.502628 0.511207 0.434459 -0.861852 0.468713 -0.812069 0.454221 0.440148 0.449256 -0.846223 0.465906 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 B F F F O H H H O H O H H H O H 4.2755 9.3750 9.3825 9.3697 8.8038 0.4974 0.4888 0.5655 8.8619 0.5313 8.8121 0.5458 0.5599 0.5507 8.8462 0.5341 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.7245 -0.3750 -0.3825 -0.3697 -0.8038 0.5026 0.5112 0.4345 -0.8619 0.4687 -0.8121 0.4542 0.4401 0.4493 -0.8462 0.4659 3.6298 1.0355 1.0332 1.0390 1.8387 0.7662 0.7613 0.7927 1.7025 0.8046 1.7475 0.7809 0.7885 0.7804 1.6992 0.7914 3.6298 1.0355 1.0332 1.0390 1.8387 0.7662 0.7613 0.7927 1.7025 0.8046 1.7475 0.7809 0.7885 0.7804 1.6992 0.7914 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.9190 0.9904 0.6526 0.6032 0.5313 0.1613 0.2245 0.7933 0.6407 0.7864 0.1638 0.7689 0.7785 0.7139 0 1 0 2 0 3 0 4 4 5 4 6 5 10 6 8 7 14 8 9 8 12 9 14 10 11 10 13 14 15 -0.005417012 -629.061909037511 -4.86779 4.84566 -0.02213 9.28896 -8.29808 0.99088 2.48583 -2.40571 0.08012 0.99436 2.52747