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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3563,-1.7199,-.5395;.3171,-1.0476,.4918;.2755,-2.8906,-.8513;-1.6895,-1.9215,-.1479;-.3819,-.8572,-1.7752;.5304,-.7269,-2.2338;-.8898,.0372,-1.7009;2.816,-1.1897,-.0199;1.4327,2.1574,.595;.4499,-.4036,2.5784;-1.6352,1.3106,-1.4981;-1.0652,1.9266,-.9933;1.9021,-.5367,-2.7831;2.1836,-1.3105,-3.2758;-2.3647,1.0916,-.8952;2.4881,-.48,-1.9806;2.2348,1.7204,.9572;2.859,2.4197,1.1636;3.2156,-.4559,-.4977;2.9091,.3375,-.0194;.6277,.4162,3.0498;1.3191,.8375,2.5181;-3.1247,.2252,.7016;-2.6603,-.6124,.5291;-4.0549,.007,.7981;-1.4397,1.988,2.2535;-.7686,1.4152,2.6908;-2.1137,1.3865,1.9021;-.1342,2.8441,.2329;-.2185,3.7966,.1518;-.6734,2.571,1.0496; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1096.4647501721 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 2.014e-02 Time for diagonalization 0.016 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 0.029 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3563,-1.7199,-.5395;.3171,-1.0476,.4918;.2755,-2.8906,-.8513;-1.6895,-1.9215,-.1479;-.3819,-.8572,-1.7752;.5304,-.7269,-2.2338;-.8898,.0372,-1.7009;2.816,-1.1897,-.0199;1.4327,2.1574,.595;.4499,-.4036,2.5784;-1.6352,1.3106,-1.4981;-1.0652,1.9266,-.9933;1.9021,-.5367,-2.7831;2.1836,-1.3105,-3.2758;-2.3647,1.0916,-.8952;2.4881,-.48,-1.9806;2.2348,1.7204,.9572;2.859,2.4197,1.1636;3.2156,-.4559,-.4977;2.9091,.3375,-.0194;.6277,.4162,3.0498;1.3191,.8375,2.5181;-3.1247,.2252,.7016;-2.6603,-.6124,.5291;-4.0549,.007,.7981;-1.4397,1.988,2.2535;-.7686,1.4152,2.6908;-2.1137,1.3865,1.9021;-.1342,2.8441,.2329;-.2185,3.7966,.1518;-.6734,2.571,1.0496; -1010.55877380 1096.46475017 -2107.02352397 -3585.73977993 1478.71625596 -2014.98328233 1004.42450853 2.00610724 60.999877658233 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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 -681.7969 -681.6369 -681.2799 -531.1703 -531.1250 -531.0589 -531.0011 -530.7242 -530.6543 -530.4640 -530.2809 -530.1898 -192.2111 -35.6260 -34.3985 -34.2058 -31.5611 -31.2215 -31.0825 -30.8950 -30.7060 -30.4715 -30.3553 -30.2019 -29.8921 -17.7260 -17.5780 -17.1502 -17.1115 -16.7699 -16.6686 -16.4360 -16.2957 -16.2140 -16.0783 -15.8748 -15.2424 -14.9387 -13.9293 -13.5877 -13.4726 -13.1674 -12.8591 -12.7337 -12.6522 -12.5390 -12.3372 -12.2261 -12.0195 -11.8057 -11.6338 -11.4164 -11.2560 -10.9342 -10.8833 -10.7127 -10.5958 -10.3943 -10.2231 -10.2064 -9.9079 2.1406 2.8952 3.3040 3.6793 4.2114 4.7233 5.1857 6.0069 6.2401 6.7384 7.1536 7.1976 7.6577 7.9716 8.5441 8.7376 8.8250 9.1465 9.1883 9.6726 10.1784 10.5413 11.4683 12.9732 14.2123 15.2090 21.3847 22.1941 22.4628 22.7355 22.9300 23.2232 23.4290 23.5778 24.2196 24.2562 24.5690 24.8210 25.0632 25.4262 25.7550 25.9771 26.2014 26.5081 26.8171 27.1898 27.5214 27.5800 28.2219 28.4204 28.9089 29.2204 29.7298 29.8812 30.1182 30.3955 30.7433 31.0417 31.1929 31.2372 31.8449 31.9899 32.2409 32.4190 32.7555 33.0140 33.3340 33.4376 33.4778 34.0227 34.2377 34.4025 34.6603 35.2415 35.4121 36.0617 36.5939 36.6310 36.7807 37.1424 37.4228 37.8685 38.4760 38.8453 39.7762 41.1857 41.5909 42.2611 45.2868 46.0578 46.2681 46.4032 47.2869 47.5221 47.5379 47.5779 47.7312 47.8297 47.8529 47.9404 47.9873 48.0556 48.0696 48.1498 48.2957 48.3248 48.4775 48.5165 48.6050 48.7000 48.8488 48.9264 49.0307 49.2173 49.3432 49.6481 50.0071 51.0511 51.8751 51.9947 52.6741 52.9144 53.1367 53.5293 53.7908 53.9293 54.0255 54.5946 55.5624 57.0085 60.2014 66.0312 66.7544 67.3681 67.4844 67.6678 68.2642 68.5721 68.9176 69.5439 69.6437 69.7095 69.9083 72.8884 73.3756 73.9993 74.0594 74.4344 74.5407 75.0357 76.6961 77.0428 80.1384 82.7325 88.0989 89.1319 89.5529 270.4132 686.2162 689.8315 690.2618 692.2184 692.5219 694.0270 695.1796 696.5170 698.3649 890.6486 891.6242 899.6640 0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.729447 -0.407705 -0.354478 -0.396164 -0.806757 0.515991 0.514559 0.442416 0.469171 0.439767 -0.887551 0.461651 -0.869859 0.437080 0.447875 0.471981 -0.871590 0.431839 -0.867339 0.461246 -0.858859 0.438729 -0.873983 0.477299 0.439022 -0.899704 0.456659 0.448061 -0.891436 0.433429 0.469204 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2706 9.4077 9.3545 9.3962 8.8068 0.4840 0.4854 0.5576 0.5308 0.5602 8.8876 0.5383 8.8699 0.5629 0.5521 0.5280 8.8716 0.5682 8.8673 0.5388 8.8589 0.5613 8.8740 0.5227 0.5610 8.8997 0.5433 0.5519 8.8914 0.5666 0.5308 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7294 -0.4077 -0.3545 -0.3962 -0.8068 0.5160 0.5146 0.4424 0.4692 0.4398 -0.8876 0.4617 -0.8699 0.4371 0.4479 0.4720 -0.8716 0.4318 -0.8673 0.4612 -0.8589 0.4387 -0.8740 0.4773 0.4390 -0.8997 0.4567 0.4481 -0.8914 0.4334 0.4692 3.6201 0.9991 1.0577 1.0190 1.8241 0.7563 0.7583 0.7927 0.8015 0.8050 1.6839 0.8084 1.6911 0.7910 0.8145 0.8020 1.6899 0.7950 1.6876 0.8063 1.6850 0.8206 1.6846 0.7867 0.7905 1.6598 0.8167 0.8135 1.6788 0.7940 0.8046 3.6201 0.9991 1.0577 1.0190 1.8241 0.7563 0.7583 0.7927 0.8015 0.8050 1.6839 0.8084 1.6911 0.7910 0.8145 0.8020 1.6899 0.7950 1.6876 0.8063 1.6850 0.8206 1.6846 0.7867 0.7905 1.6598 0.8167 0.8135 1.6788 0.7940 0.8046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 1.0224 0.8697 0.7374 0.1075 0.5172 0.5140 0.2327 0.2370 0.7769 0.6527 0.1438 0.7648 0.6733 0.7142 0.1330 0.7887 0.6218 0.1781 0.7926 0.1181 0.6866 0.7291 0.1562 0.6710 0.7885 0.6613 0.7181 0.2319 0.7906 0.5667 0 1 0 2 0 3 0 4 3 23 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 20 21 20 26 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013268671 -1010.461314358622 3.48107 -3.48931 -0.00825 19.85997 -18.27467 1.58531 3.70554 -3.74726 -0.04172 1.58588 4.03098 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.36,-1.7239,-.5424;.313,-1.0521,.4889;.2728,-2.8939,-.8542;-1.6944,-1.9237,-.1546;-.385,-.8599,-1.7781;.5281,-.7301,-2.2354;-.8918,.0352,-1.7036;2.8195,-1.186,-.0173;1.4336,2.1599,.5961;.4531,-.4017,2.5796;-1.6349,1.3105,-1.4995;-1.0629,1.925,-.9953;1.9008,-.5375,-2.7814;2.1867,-1.3118,-3.2716;-2.3628,1.0933,-.8949;2.4862,-.4769,-1.9789;2.2363,1.7232,.958;2.8595,2.4224,1.1636;3.2155,-.453,-.497;2.9102,.3406,-.0177;.6319,.4165,3.0526;1.321,.8396,2.5193;-3.1235,.227,.702;-2.6628,-.612,.5282;-4.0529,.0108,.7987;-1.4385,1.987,2.2547;-.7674,1.4158,2.693;-2.1124,1.3846,1.9038;-.1349,2.8424,.2335;-.2201,3.7949,.1513;-.6738,2.5695,1.0503; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1096.1061155850 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 2.016e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.033 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.36,-1.7239,-.5424;.313,-1.0521,.4889;.2728,-2.8939,-.8542;-1.6944,-1.9237,-.1546;-.385,-.8599,-1.7781;.5281,-.7301,-2.2354;-.8918,.0352,-1.7036;2.8195,-1.186,-.0173;1.4336,2.1599,.5961;.4531,-.4017,2.5796;-1.6349,1.3105,-1.4995;-1.0629,1.925,-.9953;1.9008,-.5375,-2.7814;2.1867,-1.3118,-3.2716;-2.3628,1.0933,-.8949;2.4862,-.4769,-1.9789;2.2363,1.7232,.958;2.8595,2.4224,1.1636;3.2155,-.453,-.497;2.9102,.3406,-.0177;.6319,.4165,3.0526;1.321,.8396,2.5193;-3.1235,.227,.702;-2.6628,-.612,.5282;-4.0529,.0108,.7987;-1.4385,1.987,2.2547;-.7674,1.4158,2.693;-2.1124,1.3846,1.9038;-.1349,2.8424,.2335;-.2201,3.7949,.1513;-.6738,2.5695,1.0503; -1010.55867612 1096.10611559 -2106.66479170 -3585.02104600 1478.35625430 -2014.99029184 1004.43161573 2.00610003 60.999878245202 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22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.375,-1.7372,-.5536;.2938,-1.0683,.4811;.2614,-2.9051,-.8649;-1.713,-1.9345,-.1782;-.3952,-.8693,-1.7899;.5211,-.7389,-2.2403;-.8986,.0272,-1.7146;2.8301,-1.1712,-.0081;1.4361,2.1675,.5993;.4685,-.3982,2.5807;-1.6328,1.3104,-1.5054;-1.056,1.9195,-1.0003;1.8983,-.5412,-2.7748;2.1959,-1.3171,-3.2572;-2.3579,1.0975,-.8975;2.4796,-.4732,-1.9706;2.2407,1.7342,.9624;2.8611,2.4355,1.1646;3.2173,-.4382,-.4917;2.9111,.3555,-.0125;.6465,.4173,3.0581;1.3329,.8447,2.5251;-3.1188,.2336,.7053;-2.6697,-.6097,.5248;-4.0484,.0253,.801;-1.4343,1.9833,2.2588;-.7635,1.4177,2.702;-2.1065,1.3778,1.9088;-.1353,2.8376,.2358;-.2258,3.7895,.1499;-.6736,2.5636,1.053; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1094.7415077305 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 2.025e-02 Time for diagonalization 0.015 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 0.031 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 4 211.8008096 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H O H O H O H H O H H O H H 4.2699 9.4066 9.3542 9.3962 8.8077 0.4841 0.4860 0.5584 0.5308 0.5613 8.8870 0.5386 8.8698 0.5632 0.5527 0.5281 8.8722 0.5677 8.8675 0.5388 8.8582 0.5617 8.8732 0.5229 0.5607 8.8995 0.5435 0.5511 8.8915 0.5666 0.5305 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7301 -0.4066 -0.3542 -0.3962 -0.8077 0.5159 0.5140 0.4416 0.4692 0.4387 -0.8870 0.4614 -0.8698 0.4368 0.4473 0.4719 -0.8722 0.4323 -0.8675 0.4612 -0.8582 0.4383 -0.8732 0.4771 0.4393 -0.8995 0.4565 0.4489 -0.8915 0.4334 0.4695 3.6194 0.9999 1.0583 1.0188 1.8236 0.7562 0.7589 0.7928 0.8014 0.8055 1.6841 0.8084 1.6909 0.7912 0.8147 0.8021 1.6896 0.7946 1.6865 0.8063 1.6844 0.8208 1.6858 0.7867 0.7901 1.6603 0.8168 0.8128 1.6787 0.7940 0.8042 3.6194 0.9999 1.0583 1.0188 1.8236 0.7562 0.7589 0.7928 0.8014 0.8055 1.6841 0.8084 1.6909 0.7912 0.8147 0.8021 1.6896 0.7946 1.6865 0.8063 1.6844 0.8208 1.6858 0.7867 0.7901 1.6603 0.8168 0.8128 1.6787 0.7940 0.8042 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9042 1.0230 0.8710 0.7328 0.1060 0.5188 0.5164 0.2310 0.2351 0.7782 0.6520 0.1446 0.7666 0.6743 0.7156 0.1323 0.7891 0.6227 0.1775 0.7923 0.1191 0.6859 0.7298 0.1540 0.6728 0.7885 0.6635 0.7167 0.2319 0.7906 0.5664 0 1 0 2 0 3 0 4 3 23 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 20 21 20 26 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013223568 -1010.461358085664 3.66203 -3.65865 0.00338 20.01611 -18.39898 1.61713 3.86456 -3.87081 -0.00625 1.61715 4.11046 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3786,-1.7391,-.5559;.2891,-1.0703,.4796;.2578,-2.907,-.8674;-1.7167,-1.937,-.1818;-.3968,-.8711,-1.7926;.52,-.7409,-2.2413;-.8983,.0258,-1.7166;2.8305,-1.1679,-.004;1.4357,2.1699,.6013;.4722,-.3987,2.5785;-1.6322,1.3103,-1.5069;-1.0554,1.9186,-1.0009;1.8984,-.5431,-2.774;2.1977,-1.3201,-3.2529;-2.3583,1.0978,-.8994;2.4788,-.4706,-1.9693;2.2412,1.7372,.9629;2.8618,2.4391,1.1648;3.2161,-.4348,-.4901;2.9121,.3596,-.0108;.6501,.4159,3.0578;1.3357,.8458,2.5256;-3.1182,.2347,.7059;-2.6705,-.6094,.5254;-4.049,.0285,.8024;-1.433,1.9821,2.2599;-.7617,1.4162,2.7021;-2.1045,1.3766,1.9088;-.1351,2.8368,.236;-.2268,3.7885,.1502;-.6719,2.5625,1.0541; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1094.5211668102 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 2.026e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.035 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3786,-1.7391,-.5559;.2891,-1.0703,.4796;.2578,-2.907,-.8674;-1.7167,-1.937,-.1818;-.3968,-.8711,-1.7926;.52,-.7409,-2.2413;-.8983,.0258,-1.7166;2.8305,-1.1679,-.004;1.4357,2.1699,.6013;.4722,-.3987,2.5785;-1.6322,1.3103,-1.5069;-1.0554,1.9186,-1.0009;1.8984,-.5431,-2.774;2.1977,-1.3201,-3.2529;-2.3583,1.0978,-.8994;2.4788,-.4706,-1.9693;2.2412,1.7372,.9629;2.8618,2.4391,1.1648;3.2161,-.4348,-.4901;2.9121,.3596,-.0108;.6501,.4159,3.0578;1.3357,.8458,2.5256;-3.1182,.2347,.7059;-2.6705,-.6094,.5254;-4.049,.0285,.8024;-1.433,1.9821,2.2599;-.7617,1.4162,2.7021;-2.1045,1.3766,1.9088;-.1351,2.8368,.236;-.2268,3.7885,.1502;-.6719,2.5625,1.0541; -1010.55829673 1094.52116681 -2105.07946354 -3581.84927655 1476.76981301 -2014.99216412 1004.43386739 2.00609739 60.999875186489 60.999875186489 121.999750372979 -64.261434319386 -5.530523057375 -69.791957376760 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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-11.2434 -10.9508 -10.9026 -10.7200 -10.5779 -10.3865 -10.2423 -10.2089 -9.9246 2.1307 2.8890 3.2997 3.6741 4.1964 4.7229 5.1828 5.9958 6.2149 6.7355 7.1426 7.1894 7.6500 7.9640 8.5386 8.7126 8.8009 9.1438 9.1749 9.6671 10.1741 10.5517 11.4143 12.9972 14.2374 15.2116 21.3917 22.1927 22.4537 22.7218 22.9322 23.2199 23.4159 23.5869 24.2177 24.2748 24.6015 24.8337 25.1181 25.4249 25.7668 25.9774 26.1959 26.5155 26.8343 27.2014 27.5526 27.5879 28.2557 28.4399 28.9023 29.2346 29.7632 29.8804 30.1008 30.3939 30.7222 30.9808 31.1877 31.2410 31.8607 31.9760 32.2536 32.3915 32.7902 32.9963 33.3169 33.4192 33.4384 34.0154 34.2121 34.4109 34.6642 35.2497 35.3103 36.0105 36.5786 36.6417 36.7246 37.0644 37.4258 37.8372 38.4313 38.7928 39.7035 41.1527 41.5894 42.2848 45.3181 46.0493 46.2064 46.3966 47.3024 47.5308 47.5471 47.5665 47.7017 47.8256 47.8356 47.9332 47.9719 48.0542 48.0721 48.1510 48.2708 48.3346 48.4712 48.5130 48.5906 48.6818 48.8572 48.9147 49.0295 49.2216 49.3182 49.6384 49.9910 51.0544 51.8750 52.0001 52.6851 52.8997 53.1368 53.5312 53.7871 53.8685 53.9826 54.5793 55.5516 56.9796 60.0777 66.0245 66.7734 67.4196 67.5198 67.6634 68.3021 68.5174 68.9154 69.5781 69.6356 69.6531 69.8884 72.8747 73.3768 73.9948 74.1308 74.2386 74.4488 75.0465 76.6539 77.0955 80.0877 82.6436 88.1591 89.0863 89.6149 270.3960 686.1909 689.7948 690.2443 692.1782 692.5117 693.9972 695.1872 696.4961 698.3387 890.6477 891.6546 899.6916 0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.730190 -0.406720 -0.354140 -0.396154 -0.807740 0.516027 0.514011 0.441424 0.469263 0.438654 -0.886862 0.461333 -0.869858 0.436803 0.447168 0.471968 -0.872208 0.432260 -0.867580 0.461286 -0.858257 0.438280 -0.872906 0.477120 0.439217 -0.899263 0.456378 0.448937 -0.891516 0.433418 0.469468 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2698 9.4067 9.3541 9.3962 8.8077 0.4840 0.4860 0.5586 0.5307 0.5613 8.8869 0.5387 8.8699 0.5632 0.5528 0.5280 8.8722 0.5677 8.8676 0.5387 8.8583 0.5617 8.8729 0.5229 0.5608 8.8993 0.5436 0.5511 8.8915 0.5666 0.5305 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7302 -0.4067 -0.3541 -0.3962 -0.8077 0.5160 0.5140 0.4414 0.4693 0.4387 -0.8869 0.4613 -0.8699 0.4368 0.4472 0.4720 -0.8722 0.4323 -0.8676 0.4613 -0.8583 0.4383 -0.8729 0.4771 0.4392 -0.8993 0.4564 0.4489 -0.8915 0.4334 0.4695 3.6192 0.9997 1.0583 1.0189 1.8236 0.7562 0.7590 0.7930 0.8014 0.8055 1.6842 0.8084 1.6909 0.7912 0.8148 0.8020 1.6896 0.7946 1.6863 0.8063 1.6842 0.8208 1.6861 0.7867 0.7902 1.6605 0.8170 0.8128 1.6787 0.7940 0.8042 3.6192 0.9997 1.0583 1.0189 1.8236 0.7562 0.7590 0.7930 0.8014 0.8055 1.6842 0.8084 1.6909 0.7912 0.8148 0.8020 1.6896 0.7946 1.6863 0.8063 1.6842 0.8208 1.6861 0.7867 0.7902 1.6605 0.8170 0.8128 1.6787 0.7940 0.8042 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9041 1.0231 0.8715 0.7323 0.1057 0.5189 0.5169 0.2309 0.2348 0.7784 0.6516 0.1449 0.7666 0.6745 0.7159 0.1321 0.7890 0.6228 0.1773 0.7923 0.1193 0.6857 0.7298 0.1539 0.6730 0.7885 0.6638 0.7165 0.2321 0.7906 0.5663 0 1 0 2 0 3 0 4 3 23 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 20 21 20 26 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013218574 -1010.461369902173 3.69777 -3.69087 0.00690 20.03927 -18.41497 1.62430 3.89172 -3.89043 0.00130 1.62431 4.12867 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3868,-1.7434,-.5613;.2778,-1.0735,.4761;.249,-2.9117,-.8724;-1.7251,-1.942,-.1898;-.4003,-.8755,-1.7988;.5182,-.7452,-2.2429;-.8981,.0222,-1.7217;2.8289,-1.1577,.005;1.4359,2.1758,.6045;.4816,-.4014,2.5706;-1.6301,1.3105,-1.5099;-1.0534,1.9168,-1.0016;1.9,-.5481,-2.7705;2.2003,-1.3273,-3.2439;-2.3583,1.0979,-.9044;2.4777,-.4706,-1.9644;2.2428,1.746,.9663;2.8632,2.4499,1.1659;3.2138,-.4249,-.4844;2.9106,.3712,-.0078;.6586,.4112,3.0541;1.3438,.846,2.5256;-3.1175,.2372,.7074;-2.6735,-.6085,.5259;-4.0506,.0361,.8067;-1.4286,1.9781,2.2623;-.7568,1.4112,2.7025;-2.0995,1.3731,1.9095;-.1329,2.8358,.2375;-.2287,3.7869,.1515;-.6719,2.5594,1.0536; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1094.0942923437 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 2.028e-02 Time for diagonalization 0.016 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 0.029 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 4 211.8008096 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H O H O H O H H O H H O H H 4.2697 9.4070 9.3540 9.3958 8.8074 0.4840 0.4861 0.5591 0.5304 0.5615 8.8865 0.5389 8.8700 0.5631 0.5531 0.5280 8.8726 0.5677 8.8676 0.5387 8.8585 0.5616 8.8726 0.5228 0.5608 8.8991 0.5437 0.5511 8.8915 0.5665 0.5306 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7303 -0.4070 -0.3540 -0.3958 -0.8074 0.5160 0.5139 0.4409 0.4696 0.4385 -0.8865 0.4611 -0.8700 0.4369 0.4469 0.4720 -0.8726 0.4323 -0.8676 0.4613 -0.8585 0.4384 -0.8726 0.4772 0.4392 -0.8991 0.4563 0.4489 -0.8915 0.4335 0.4694 3.6192 0.9993 1.0584 1.0194 1.8242 0.7563 0.7592 0.7933 0.8012 0.8058 1.6843 0.8085 1.6907 0.7911 0.8148 0.8020 1.6893 0.7947 1.6859 0.8064 1.6838 0.8208 1.6862 0.7866 0.7902 1.6608 0.8171 0.8129 1.6788 0.7939 0.8043 3.6192 0.9993 1.0584 1.0194 1.8242 0.7563 0.7592 0.7933 0.8012 0.8058 1.6843 0.8085 1.6907 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26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.392,-1.746,-.5648;.272,-1.0751,.4729;.2428,-2.9151,-.8748;-1.7303,-1.9434,-.1944;-.4026,-.8786,-1.8028;.5173,-.7487,-2.2439;-.8984,.0194,-1.7255;2.8241,-1.1489,.0113;1.4358,2.1835,.6069;.4883,-.4043,2.5626;-1.6292,1.3105,-1.512;-1.0522,1.9157,-1.003;1.9015,-.5531,-2.7677;2.2028,-1.3344,-3.2369;-2.3581,1.0981,-.9073;2.4769,-.4711,-1.9604;2.2438,1.7539,.9673;2.8639,2.4578,1.1678;3.211,-.4183,-.4796;2.9096,.38,-.0051;.6637,.4068,3.0492;1.349,.8452,2.5236;-3.1189,.2388,.7077;-2.6768,-.6077,.5255;-4.052,.0401,.8106;-1.4257,1.974,2.2629;-.7529,1.4071,2.7018;-2.0957,1.3687,1.909;-.1334,2.8355,.2375;-.2304,3.7867,.153;-.6634,2.5589,1.0594; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.9412365171 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 2.030e-02 Time for diagonalization 0.014 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 0.027 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 4 211.8008096 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23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3942,-1.747,-.5664;.2713,-1.0762,.4705;.239,-2.9171,-.8755;-1.7326,-1.9422,-.1959;-.4037,-.8802,-1.8047;.5169,-.7511,-2.2446;-.8983,.0183,-1.7272;2.8183,-1.1431,.0159;1.4366,2.1891,.6082;.4915,-.4064,2.556;-1.6283,1.3108,-1.5122;-1.0511,1.9156,-1.0031;1.9022,-.5573,-2.7661;2.2052,-1.3406,-3.2315;-2.3576,1.0993,-.9082;2.4764,-.47,-1.9584;2.2451,1.7593,.9677;2.8648,2.4629,1.1695;3.2079,-.4155,-.4767;2.9098,.3849,-.0034;.6672,.4027,3.0455;1.3514,.8438,2.5207;-3.1203,.2395,.7082;-2.6795,-.6073,.5248;-4.0529,.0417,.8135;-1.4222,1.9707,2.2636;-.7491,1.4021,2.6999;-2.0938,1.367,1.9099;-.1323,2.8366,.2386;-.2313,3.7877,.155;-.6661,2.5575,1.0571; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.9461539650 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 2.030e-02 Time for diagonalization 0.016 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 0.028 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 4 211.8008096 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22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3982,-1.7491,-.5694;.2701,-1.0796,.4669;.232,-2.9208,-.8774;-1.7371,-1.9398,-.1989;-.4053,-.8826,-1.8078;.5169,-.7554,-2.2455;-.8977,.0167,-1.7297;2.808,-1.1319,.0242;1.4383,2.1979,.6089;.4973,-.4101,2.5431;-1.6264,1.3114,-1.5125;-1.0488,1.9157,-1.0034;1.9039,-.5646,-2.7622;2.2075,-1.3502,-3.2231;-2.3567,1.1017,-.9095;2.4761,-.4746,-1.9536;2.2477,1.7697,.969;2.8656,2.474,1.1729;3.2036,-.4094,-.4709;2.9082,.3952,-.0029;.673,.3954,3.0385;1.3555,.8414,2.5158;-3.1225,.2407,.7088;-2.6842,-.6068,.5232;-4.0546,.0446,.8182;-1.4168,1.9645,2.2642;-.7429,1.3939,2.6969;-2.0905,1.3627,1.9108;-.1311,2.8393,.2406;-.2341,3.7902,.1588;-.6663,2.5559,1.0568; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.9304079940 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 2.031e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.040 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3982,-1.7491,-.5694;.2701,-1.0796,.4669;.232,-2.9208,-.8774;-1.7371,-1.9398,-.1989;-.4053,-.8826,-1.8078;.5169,-.7554,-2.2455;-.8977,.0167,-1.7297;2.808,-1.1319,.0242;1.4383,2.1979,.6089;.4973,-.4101,2.5431;-1.6264,1.3114,-1.5125;-1.0488,1.9157,-1.0034;1.9039,-.5646,-2.7622;2.2075,-1.3502,-3.2231;-2.3567,1.1017,-.9095;2.4761,-.4746,-1.9536;2.2477,1.7697,.969;2.8656,2.474,1.1729;3.2036,-.4094,-.4709;2.9082,.3952,-.0029;.673,.3954,3.0385;1.3555,.8414,2.5158;-3.1225,.2407,.7088;-2.6842,-.6068,.5232;-4.0546,.0446,.8182;-1.4168,1.9645,2.2642;-.7429,1.3939,2.6969;-2.0905,1.3627,1.9108;-.1311,2.8393,.2406;-.2341,3.7902,.1588;-.6663,2.5559,1.0568; -1010.55836589 1093.93040799 -2104.48877389 -3580.64311201 1476.15433813 -2014.99099305 1004.43262715 2.00609871 60.999865527356 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-11.2635 -10.9535 -10.9063 -10.7233 -10.5826 -10.3966 -10.2410 -10.2089 -9.9240 2.1229 2.8781 3.2934 3.6711 4.1821 4.7617 5.1546 6.0012 6.2106 6.7343 7.1272 7.1895 7.6422 7.9511 8.5369 8.7159 8.7963 9.1353 9.1802 9.6678 10.1554 10.5302 11.3862 12.9876 14.2177 15.1910 21.3988 22.1976 22.4413 22.7287 22.9445 23.2157 23.4268 23.5788 24.2261 24.2874 24.6078 24.8127 25.1074 25.4131 25.7614 25.9482 26.1631 26.4956 26.8399 27.1856 27.5506 27.6486 28.2207 28.4479 28.8894 29.2217 29.7578 29.8778 30.0929 30.3759 30.7214 30.9850 31.1675 31.2629 31.8680 31.9636 32.2854 32.3512 32.7884 32.9701 33.3084 33.3910 33.4226 33.9966 34.2107 34.3722 34.6644 35.2259 35.2944 35.9900 36.5789 36.6391 36.7454 37.0532 37.4420 37.8338 38.4160 38.7791 39.7346 41.1097 41.6320 42.2463 45.3140 46.0222 46.2091 46.4066 47.3156 47.5269 47.5531 47.5611 47.7054 47.8203 47.8363 47.9342 47.9723 48.0484 48.0694 48.1515 48.2724 48.3415 48.4733 48.5094 48.5899 48.6883 48.8571 48.9220 49.0005 49.2355 49.3063 49.6219 49.9875 51.0451 51.8645 51.9936 52.6674 52.9130 53.1396 53.5136 53.7728 53.8012 53.9883 54.6035 55.5053 56.9260 60.0374 66.0386 66.7643 67.4029 67.5199 67.6108 68.3163 68.4874 68.8896 69.5709 69.6192 69.6542 69.8798 72.8852 73.4275 73.9623 74.1427 74.2148 74.4502 75.0596 76.5718 77.0854 79.9851 82.6260 88.1192 89.0943 89.5991 270.3751 686.1847 689.7968 690.2576 692.1650 692.5050 693.9864 695.1792 696.5038 698.2852 890.6115 891.6429 899.6789 0.0000000 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.730142 -0.407444 -0.353382 -0.395056 -0.806523 0.516202 0.514038 0.440525 0.469667 0.438721 -0.886304 0.461108 -0.870161 0.437038 0.446885 0.472194 -0.873592 0.432610 -0.868071 0.461301 -0.858810 0.438161 -0.872608 0.476912 0.439185 -0.899511 0.456207 0.448917 -0.891342 0.433510 0.469481 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2699 9.4074 9.3534 9.3951 8.8065 0.4838 0.4860 0.5595 0.5303 0.5613 8.8863 0.5389 8.8702 0.5630 0.5531 0.5278 8.8736 0.5674 8.8681 0.5387 8.8588 0.5618 8.8726 0.5231 0.5608 8.8995 0.5438 0.5511 8.8913 0.5665 0.5305 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7301 -0.4074 -0.3534 -0.3951 -0.8065 0.5162 0.5140 0.4405 0.4697 0.4387 -0.8863 0.4611 -0.8702 0.4370 0.4469 0.4722 -0.8736 0.4326 -0.8681 0.4613 -0.8588 0.4382 -0.8726 0.4769 0.4392 -0.8995 0.4562 0.4489 -0.8913 0.4335 0.4695 3.6190 0.9989 1.0593 1.0202 1.8258 0.7560 0.7592 0.7940 0.8012 0.8062 1.6842 0.8084 1.6907 0.7910 0.8146 0.8018 1.6883 0.7945 1.6851 0.8065 1.6836 0.8209 1.6857 0.7867 0.7903 1.6603 0.8172 0.8130 1.6790 0.7939 0.8042 3.6190 0.9989 1.0593 1.0202 1.8258 0.7560 0.7592 0.7940 0.8012 0.8062 1.6842 0.8084 1.6907 0.7910 0.8146 0.8018 1.6883 0.7945 1.6851 0.8065 1.6836 0.8209 1.6857 0.7867 0.7903 1.6603 0.8172 0.8130 1.6790 0.7939 0.8042 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9011 1.0244 0.8742 0.7314 0.1045 0.5192 0.5201 0.2307 0.2319 0.7787 0.6492 0.1471 0.7652 0.6759 0.7177 0.1307 0.7888 0.6226 0.1773 0.7920 0.1206 0.6848 0.7298 0.1543 0.6742 0.7885 0.6636 0.7159 0.2325 0.7905 0.5659 0 1 0 2 0 3 0 4 3 23 4 5 4 6 5 12 6 10 7 18 8 16 8 28 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 20 21 20 26 22 23 22 24 25 26 25 27 25 30 28 29 28 30 -0.013207498 -1010.461384325630 3.86837 -3.86998 -0.00161 20.14381 -18.48955 1.65427 4.02191 -4.00400 0.01792 1.65437 4.20506 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 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.3982,-1.7491,-.5694;.2701,-1.0796,.4669;.232,-2.9208,-.8774;-1.7371,-1.9398,-.1989;-.4053,-.8826,-1.8078;.5169,-.7554,-2.2455;-.8977,.0167,-1.7297;2.808,-1.1319,.0242;1.4383,2.1979,.6089;.4973,-.4101,2.5431;-1.6264,1.3114,-1.5125;-1.0488,1.9157,-1.0034;1.9039,-.5646,-2.7622;2.2075,-1.3502,-3.2231;-2.3567,1.1017,-.9095;2.4761,-.4746,-1.9536;2.2477,1.7697,.969;2.8656,2.474,1.1729;3.2036,-.4094,-.4709;2.9082,.3952,-.0029;.673,.3954,3.0385;1.3555,.8414,2.5158;-3.1225,.2407,.7088;-2.6842,-.6068,.5232;-4.0546,.0446,.8182;-1.4168,1.9645,2.2642;-.7429,1.3939,2.6969;-2.0905,1.3627,1.9108;-.1311,2.8393,.2406;-.2341,3.7902,.1588;-.6663,2.5559,1.0568; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.9304079940 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 2.031e-02 Time for diagonalization 0.016 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 0.031 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 4 211.8008096 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