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:-.0978,-1.8965,-.8155;.3583,-2.8354,-1.6971;-1.1213,-2.3441,-.0012;.99,-1.4601,-.0048;-.6028,-.7158,-1.6027;-1.2254,.0286,-1.1633;.1414,-.2593,-2.1002;-2.2345,1.9228,2.4937;2.6408,2.7573,-.4894;1.1988,-1.3597,1.6648;1.4539,.4758,-2.6423;1.7708,.996,-1.8745;-1.9532,1.1392,-.7238;-1.5287,1.9381,-1.1137;2.1027,-.2148,-2.7987;-1.9243,1.2594,.2479;1.8849,2.1715,-.5639;1.6248,1.9299,.3746;-1.6209,1.3976,1.976;-1.6807,.4595,2.3137;1.2193,-1.1054,2.6064;1.851,-1.6841,3.0371;-.4546,3.1268,-1.7823;.3953,2.941,-1.3436;-.3041,2.9355,-2.7108;-1.5837,-1.0972,2.7398;-.6339,-1.2196,2.91;-1.7548,-1.6334,1.9571;1.1746,1.69,1.8851;1.39,.8138,2.2383;.206,1.7514,1.9677; 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 1095.7913973569 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 1.914e-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 0.012 sec Total time needed 0.038 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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-11.4772 -11.2695 -11.2221 -10.9037 -10.8002 -10.7012 -10.6214 -10.3873 -10.3592 -10.2815 -10.0836 2.1717 2.7953 3.3798 3.7871 4.1329 4.5674 5.4269 5.8182 6.4131 7.0073 7.1895 7.3013 7.5824 7.9766 8.3079 8.5804 8.9689 9.2280 9.4864 9.7610 9.9262 10.7315 11.5869 12.6718 14.6213 15.2040 21.5581 21.9802 22.2043 22.5854 22.8642 23.0974 23.3142 23.7709 23.9600 24.1593 24.5849 24.9159 25.0550 25.3855 25.6824 25.7459 26.1916 26.5151 26.8804 27.1605 27.8213 27.9847 28.2142 28.5462 28.9131 29.4069 29.5982 30.0113 30.1452 30.5741 30.8954 31.0772 31.3746 31.4631 31.6885 32.1964 32.3865 32.5965 32.7136 32.9208 32.9555 33.3855 33.5289 33.9478 34.1401 34.4058 34.6221 35.0631 35.5015 35.7606 36.1884 36.3777 37.1956 37.4020 37.5418 37.7738 38.2821 39.0564 40.7642 40.9566 41.7351 42.1482 45.3440 45.8836 46.3378 47.0056 47.0896 47.4982 47.5794 47.7198 47.7327 47.8227 47.8824 47.9184 47.9330 48.0124 48.0851 48.1913 48.2554 48.3540 48.3735 48.4543 48.5083 48.6401 48.8481 49.0108 49.0726 49.2677 49.3795 50.0067 50.4508 50.8783 51.4999 52.3172 52.5372 52.7792 52.9477 53.3027 53.6269 53.8597 54.0898 55.1048 56.1065 56.7559 60.2607 66.2182 66.7079 67.0244 67.5600 67.9695 68.3515 69.0963 69.4088 69.5615 69.7388 69.9543 71.3583 72.9830 73.0723 73.4120 73.8131 74.9173 75.3465 75.5096 75.9964 76.6740 80.7441 82.3694 87.8402 89.0791 89.9673 270.6065 687.0042 688.8142 690.4070 691.9909 692.9780 694.4539 695.6457 695.9468 698.3367 890.4363 891.8665 899.5267 -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 0.732571 -0.350368 -0.380955 -0.419026 -0.801134 0.519638 0.505602 0.437655 0.434062 0.476534 -0.867987 0.464938 -0.914794 0.461177 0.442860 0.463287 -0.892249 0.480347 -0.886179 0.470818 -0.875394 0.438346 -0.858314 0.449055 0.429099 -0.870760 0.453098 0.452928 -0.897952 0.448354 0.454742 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 4.2674 9.3504 9.3810 9.4190 8.8011 0.4804 0.4944 0.5623 0.5659 0.5235 8.8680 0.5351 8.9148 0.5388 0.5571 0.5367 8.8922 0.5197 8.8862 0.5292 8.8754 0.5617 8.8583 0.5509 0.5709 8.8708 0.5469 0.5471 8.8980 0.5516 0.5453 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 0.7326 -0.3504 -0.3810 -0.4190 -0.8011 0.5196 0.5056 0.4377 0.4341 0.4765 -0.8680 0.4649 -0.9148 0.4612 0.4429 0.4633 -0.8922 0.4803 -0.8862 0.4708 -0.8754 0.4383 -0.8583 0.4491 0.4291 -0.8708 0.4531 0.4529 -0.8980 0.4484 0.4547 3.6106 1.0627 1.0306 0.9870 1.8317 0.7484 0.7662 0.7910 0.7932 0.7887 1.6878 0.8026 1.6551 0.8134 0.7874 0.8087 1.6756 0.7965 1.6861 0.8028 1.6889 0.7912 1.6783 0.8175 0.7983 1.6889 0.8110 0.7973 1.6586 0.8142 0.8124 3.6106 1.0627 1.0306 0.9870 1.8317 0.7484 0.7662 0.7910 0.7932 0.7887 1.6878 0.8026 1.6551 0.8134 0.7874 0.8087 1.6756 0.7965 1.6861 0.8028 1.6889 0.7912 1.6783 0.8175 0.7983 1.6889 0.8110 0.7973 1.6586 0.8142 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0315 0.9417 0.8257 0.7405 0.1178 0.4634 0.5727 0.2759 0.1858 0.7876 0.7910 0.6608 0.6664 0.7839 0.1288 0.6540 0.6666 0.1570 0.1384 0.5950 0.1211 0.1991 0.6042 0.1161 0.1960 0.7886 0.1098 0.6936 0.7954 0.7019 0.7472 0.7179 0.6958 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013366456 -1010.461016762898 1.90732 -0.26256 1.64476 21.39124 -19.99745 1.39379 7.79338 -6.85061 0.94278 2.35302 5.98091 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:-.0975,-1.8967,-.8155;.3584,-2.8354,-1.6974;-1.1205,-2.3445,-.0008;.9906,-1.4603,-.0052;-.6028,-.7159,-1.6024;-1.2249,.0285,-1.1627;.1413,-.2593,-2.1001;-2.234,1.9233,2.4935;2.6408,2.7573,-.4895;1.1988,-1.3597,1.6646;1.4538,.4761,-2.6422;1.7708,.9958,-1.8741;-1.9533,1.139,-.7238;-1.5289,1.9378,-1.1141;2.1025,-.2144,-2.7991;-1.9243,1.2597,.2478;1.8849,2.1715,-.564;1.6246,1.9301,.3746;-1.6207,1.3976,1.9759;-1.6807,.4598,2.3141;1.219,-1.1055,2.6062;1.8504,-1.6845,3.0371;-.4547,3.127,-1.7825;.3949,2.9412,-1.3432;-.304,2.9346,-2.7107;-1.5838,-1.097,2.7399;-.634,-1.2202,2.9098;-1.7554,-1.6326,1.9569;1.1747,1.6899,1.885;1.3899,.8137,2.2382;.2061,1.7517,1.9682; 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 1095.7831929730 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 1.913e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.046 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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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:-.0973,-1.8968,-.8156;.3587,-2.8355,-1.6975;-1.1203,-2.3447,-.0009;.9908,-1.4603,-.0052;-.6027,-.716,-1.6024;-1.2252,.0282,-1.1629;.1413,-.2592,-2.1;-2.234,1.9235,2.4936;2.6408,2.7573,-.4896;1.1985,-1.3599,1.6646;1.4536,.4762,-2.6422;1.7707,.9962,-1.8743;-1.9533,1.1389,-.7237;-1.5289,1.9378,-1.1138;2.1024,-.2143,-2.7989;-1.9243,1.2594,.2479;1.8849,2.1715,-.5638;1.6249,1.9301,.3747;-1.6206,1.3979,1.976;-1.6808,.46,2.3139;1.2188,-1.1057,2.6062;1.8503,-1.6846,3.037;-.4548,3.1268,-1.7824;.3951,2.9412,-1.3435;-.3042,2.935,-2.7108;-1.584,-1.0968,2.7398;-.6342,-1.2197,2.9099;-1.7554,-1.6327,1.957;1.1748,1.6899,1.8852;1.39,.8136,2.2382;.2063,1.7516,1.9679; 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 1095.7742551182 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 1.914e-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 0.026 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 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0.8026 1.6551 0.8134 0.7874 0.8087 1.6756 0.7965 1.6861 0.8028 1.6889 0.7912 1.6783 0.8175 0.7983 1.6889 0.8110 0.7973 1.6586 0.8142 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0315 0.9418 0.8257 0.7404 0.1178 0.4635 0.5727 0.2758 0.1858 0.7876 0.7910 0.6608 0.6663 0.7839 0.1288 0.6541 0.6667 0.1570 0.1384 0.5950 0.1210 0.1991 0.6042 0.1161 0.1960 0.7886 0.1098 0.6937 0.7954 0.7019 0.7473 0.7179 0.6958 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013366188 -1010.461010998054 1.90103 -0.25734 1.64369 21.39421 -20.00007 1.39414 7.79460 -6.85205 0.94255 2.35239 5.97930 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:-.0969,-1.897,-.8157;.3589,-2.8356,-1.6977;-1.1198,-2.345,-.0009;.9913,-1.4606,-.0055;-.6025,-.7162,-1.6024;-1.2252,.0279,-1.163;.1414,-.2593,-2.1;-2.2339,1.924,2.4937;2.6408,2.7574,-.4894;1.1984,-1.3601,1.6644;1.4534,.4765,-2.6422;1.7704,.9964,-1.8742;-1.9533,1.1388,-.7236;-1.529,1.9377,-1.1137;2.1022,-.2139,-2.7991;-1.9243,1.2593,.248;1.8849,2.1716,-.5638;1.6249,1.93,.3747;-1.6206,1.3984,1.9761;-1.6804,.4605,2.3143;1.2185,-1.106,2.6061;1.8499,-1.6849,3.0369;-.455,3.1267,-1.7826;.3947,2.9411,-1.3434;-.3041,2.9347,-2.7109;-1.5843,-1.0965,2.7398;-.6345,-1.2194,2.9098;-1.7558,-1.6325,1.957;1.175,1.6898,1.8853;1.3902,.8136,2.2383;.2064,1.7515,1.9681; 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 1095.7539498547 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 1.914e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.130 sec Total time needed 0.185 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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-11.4777 -11.2697 -11.2225 -10.9039 -10.8002 -10.7016 -10.6219 -10.3876 -10.3591 -10.2824 -10.0834 2.1713 2.7951 3.3795 3.7871 4.1338 4.5663 5.4262 5.8175 6.4128 7.0071 7.1891 7.3010 7.5817 7.9752 8.3071 8.5787 8.9684 9.2269 9.4866 9.7607 9.9253 10.7308 11.5843 12.6712 14.6222 15.2033 21.5577 21.9809 22.2037 22.5848 22.8632 23.0974 23.3139 23.7710 23.9605 24.1587 24.5854 24.9167 25.0550 25.3856 25.6822 25.7463 26.1915 26.5144 26.8801 27.1609 27.8202 27.9835 28.2128 28.5488 28.9131 29.4065 29.5977 30.0115 30.1448 30.5743 30.8968 31.0771 31.3737 31.4619 31.6873 32.1957 32.3872 32.5966 32.7133 32.9209 32.9546 33.3866 33.5291 33.9480 34.1402 34.4051 34.6236 35.0615 35.5017 35.7605 36.1876 36.3762 37.1948 37.4017 37.5405 37.7730 38.2815 39.0559 40.7637 40.9551 41.7314 42.1468 45.3427 45.8830 46.3376 47.0051 47.0881 47.4980 47.5782 47.7193 47.7322 47.8223 47.8818 47.9183 47.9324 48.0124 48.0851 48.1914 48.2546 48.3544 48.3731 48.4534 48.5075 48.6401 48.8469 49.0103 49.0725 49.2674 49.3782 50.0052 50.4506 50.8778 51.4987 52.3148 52.5382 52.7782 52.9476 53.3021 53.6264 53.8585 54.0879 55.1052 56.1065 56.7541 60.2568 66.2166 66.7076 67.0207 67.5577 67.9673 68.3528 69.0974 69.4088 69.5611 69.7368 69.9541 71.3562 72.9840 73.0728 73.4112 73.8110 74.9152 75.3441 75.5110 75.9944 76.6749 80.7375 82.3666 87.8413 89.0776 89.9666 270.6043 687.0036 688.8141 690.4068 691.9921 692.9770 694.4524 695.6455 695.9448 698.3325 890.4360 891.8662 899.5264 -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 0.732651 -0.350381 -0.380951 -0.419031 -0.801152 0.519610 0.505613 0.437653 0.434065 0.476560 -0.867999 0.464954 -0.914779 0.461136 0.442864 0.463262 -0.892257 0.480346 -0.886166 0.470812 -0.875414 0.438348 -0.858287 0.449027 0.429101 -0.870745 0.453114 0.452898 -0.897939 0.448353 0.454736 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 4.2673 9.3504 9.3810 9.4190 8.8012 0.4804 0.4944 0.5623 0.5659 0.5234 8.8680 0.5350 8.9148 0.5389 0.5571 0.5367 8.8923 0.5197 8.8862 0.5292 8.8754 0.5617 8.8583 0.5510 0.5709 8.8707 0.5469 0.5471 8.8979 0.5516 0.5453 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 0.7327 -0.3504 -0.3810 -0.4190 -0.8012 0.5196 0.5056 0.4377 0.4341 0.4766 -0.8680 0.4650 -0.9148 0.4611 0.4429 0.4633 -0.8923 0.4803 -0.8862 0.4708 -0.8754 0.4383 -0.8583 0.4490 0.4291 -0.8707 0.4531 0.4529 -0.8979 0.4484 0.4547 3.6105 1.0627 1.0306 0.9870 1.8317 0.7485 0.7662 0.7910 0.7932 0.7887 1.6878 0.8026 1.6551 0.8134 0.7874 0.8087 1.6756 0.7965 1.6861 0.8028 1.6889 0.7912 1.6783 0.8175 0.7983 1.6889 0.8110 0.7973 1.6586 0.8142 0.8124 3.6105 1.0627 1.0306 0.9870 1.8317 0.7485 0.7662 0.7910 0.7932 0.7887 1.6878 0.8026 1.6551 0.8134 0.7874 0.8087 1.6756 0.7965 1.6861 0.8028 1.6889 0.7912 1.6783 0.8175 0.7983 1.6889 0.8110 0.7973 1.6586 0.8142 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0315 0.9418 0.8257 0.7404 0.1178 0.4636 0.5727 0.2758 0.1858 0.7876 0.7910 0.6608 0.6663 0.7839 0.1288 0.6541 0.6667 0.1570 0.1384 0.5950 0.1210 0.1990 0.6042 0.1161 0.1960 0.7886 0.1098 0.6937 0.7954 0.7019 0.7473 0.7179 0.6958 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013365879 -1010.461000368483 1.89781 -0.25386 1.64395 21.39617 -20.00235 1.39382 7.79626 -6.85274 0.94352 2.35277 5.98028 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:-.096,-1.8977,-.8158;.3595,-2.836,-1.6983;-1.1185,-2.3458,-.0008;.9926,-1.4613,-.006;-.6021,-.7166,-1.6021;-1.2247,.0272,-1.1625;.1416,-.2594,-2.0997;-2.2334,1.9251,2.4939;2.6407,2.7576,-.4894;1.1979,-1.3606,1.6641;1.4529,.4772,-2.6422;1.77,.997,-1.8741;-1.9534,1.1383,-.7232;-1.5295,1.9371,-1.1139;2.1018,-.213,-2.7995;-1.9241,1.2596,.2483;1.8849,2.1717,-.5637;1.625,1.9301,.3749;-1.6201,1.3993,1.9765;-1.6808,.4613,2.3141;1.2178,-1.1064,2.6057;1.8489,-1.6856,3.0367;-.4554,3.1265,-1.7828;.3943,2.9411,-1.3434;-.3043,2.9342,-2.711;-1.5848,-1.0957,2.7398;-.635,-1.2191,2.9094;-1.7568,-1.6318,1.9571;1.1754,1.6897,1.8855;1.3904,.8133,2.2384;.2069,1.7517,1.9685; 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 1095.7142975675 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 1.915e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.064 sec Total time needed 0.167 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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-11.4781 -11.2699 -11.2228 -10.9035 -10.7999 -10.7018 -10.6224 -10.3879 -10.3595 -10.2815 -10.0840 2.1712 2.7950 3.3795 3.7868 4.1339 4.5644 5.4265 5.8168 6.4129 7.0069 7.1888 7.3007 7.5812 7.9754 8.3066 8.5767 8.9674 9.2261 9.4870 9.7598 9.9247 10.7301 11.5824 12.6713 14.6235 15.2033 21.5575 21.9811 22.2036 22.5840 22.8629 23.0971 23.3136 23.7710 23.9611 24.1581 24.5862 24.9173 25.0554 25.3850 25.6822 25.7467 26.1915 26.5154 26.8801 27.1611 27.8189 27.9821 28.2127 28.5508 28.9135 29.4049 29.5970 30.0119 30.1449 30.5746 30.8968 31.0772 31.3733 31.4612 31.6861 32.1950 32.3873 32.5966 32.7136 32.9205 32.9538 33.3876 33.5290 33.9484 34.1401 34.4040 34.6245 35.0603 35.5016 35.7603 36.1874 36.3752 37.1943 37.4016 37.5403 37.7733 38.2809 39.0556 40.7632 40.9520 41.7283 42.1456 45.3421 45.8822 46.3375 47.0050 47.0869 47.4982 47.5777 47.7194 47.7324 47.8222 47.8817 47.9182 47.9322 48.0128 48.0849 48.1914 48.2550 48.3541 48.3727 48.4532 48.5083 48.6396 48.8457 49.0102 49.0731 49.2675 49.3769 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H O H O H H H O H O H O H O H H O H H O H H 4.2673 9.3504 9.3810 9.4190 8.8012 0.4804 0.4944 0.5623 0.5659 0.5234 8.8680 0.5350 8.9148 0.5389 0.5571 0.5368 8.8923 0.5197 8.8862 0.5292 8.8754 0.5617 8.8583 0.5510 0.5709 8.8707 0.5469 0.5471 8.8979 0.5516 0.5453 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 0.7327 -0.3504 -0.3810 -0.4190 -0.8012 0.5196 0.5056 0.4377 0.4341 0.4766 -0.8680 0.4650 -0.9148 0.4611 0.4429 0.4632 -0.8923 0.4803 -0.8862 0.4708 -0.8754 0.4383 -0.8583 0.4490 0.4291 -0.8707 0.4531 0.4529 -0.8979 0.4484 0.4547 3.6104 1.0627 1.0305 0.9870 1.8317 0.7485 0.7662 0.7910 0.7932 0.7887 1.6878 0.8026 1.6551 0.8134 0.7874 0.8088 1.6756 0.7965 1.6861 0.8028 1.6889 0.7912 1.6783 0.8175 0.7983 1.6889 0.8110 0.7973 1.6586 0.8142 0.8124 3.6104 1.0627 1.0305 0.9870 1.8317 0.7485 0.7662 0.7910 0.7932 0.7887 1.6878 0.8026 1.6551 0.8134 0.7874 0.8088 1.6756 0.7965 1.6861 0.8028 1.6889 0.7912 1.6783 0.8175 0.7983 1.6889 0.8110 0.7973 1.6586 0.8142 0.8124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0315 0.9419 0.8258 0.7403 0.1178 0.4638 0.5726 0.2757 0.1858 0.7876 0.7910 0.6608 0.6663 0.7839 0.1288 0.6542 0.6667 0.1569 0.1384 0.5950 0.1209 0.1990 0.6043 0.1161 0.1959 0.7886 0.1098 0.6938 0.7954 0.7018 0.7474 0.7179 0.6958 0 1 0 2 0 3 0 4 3 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013365172 -1010.461000999258 1.88787 -0.24593 1.64194 21.40159 -20.00772 1.39387 7.79811 -6.85504 0.94307 2.35122 5.97632 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:-.096,-1.8977,-.8158;.3595,-2.836,-1.6983;-1.1185,-2.3458,-.0008;.9926,-1.4613,-.006;-.6021,-.7166,-1.6021;-1.2247,.0272,-1.1625;.1416,-.2594,-2.0997;-2.2334,1.9251,2.4939;2.6407,2.7576,-.4894;1.1979,-1.3606,1.6641;1.4529,.4772,-2.6422;1.77,.997,-1.8741;-1.9534,1.1383,-.7232;-1.5295,1.9371,-1.1139;2.1018,-.213,-2.7995;-1.9241,1.2596,.2483;1.8849,2.1717,-.5637;1.625,1.9301,.3749;-1.6201,1.3993,1.9765;-1.6808,.4613,2.3141;1.2178,-1.1064,2.6057;1.8489,-1.6856,3.0367;-.4554,3.1265,-1.7828;.3943,2.9411,-1.3434;-.3043,2.9342,-2.711;-1.5848,-1.0957,2.7398;-.635,-1.2191,2.9094;-1.7568,-1.6318,1.9571;1.1754,1.6897,1.8855;1.3904,.8133,2.2384;.2069,1.7517,1.9685; 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 1095.7142975675 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 1.915e-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 0.020 sec Total time needed 0.049 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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