Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.2284,.5944,.1044;-.1886,.111,.9255;-.2367,.3446,-.7931;.2602,-3.1244,3.6931;-1.4283,-.7201,-2.1091;-1.6862,2.009,-4.5222;2.7958,.2494,-.0011;3.1965,-.3787,-.6075;-.8308,-.5564,2.0316;-.311,-1.1726,2.6001;3.3626,1.025,.0085;-1.3687,-.0108,2.6102;-.8171,.0195,-2.0689;-1.2038,.7424,-2.6168;.5851,-2.2348,3.5344;1.076,-1.9804,4.3183;-1.9327,1.8842,-3.6036;-2.355,2.6969,-3.3176;1.2188,.4542,.0501; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.7708917636 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 2.274e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.2284,.5944,.1044;-.1886,.111,.9255;-.2367,.3446,-.7931;.2602,-3.1244,3.6931;-1.4283,-.7201,-2.1091;-1.6862,2.009,-4.5222;2.7958,.2494,-.0011;3.1965,-.3787,-.6075;-.8308,-.5564,2.0316;-.311,-1.1726,2.6001;3.3626,1.025,.0085;-1.3687,-.0108,2.6102;-.8171,.0195,-2.0689;-1.2038,.7424,-2.6168;.5851,-2.2348,3.5344;1.076,-1.9804,4.3183;-1.9327,1.8842,-3.6036;-2.355,2.6969,-3.3176;1.2188,.4542,.0501; -458.05332595 270.77089176 -728.82421772 -1160.80564415 431.98142643 -913.37403788 455.32071193 2.00600151 30.000003899030 30.000003899030 60.000007798061 -30.117415951659 -2.678104228499 -32.795520180158 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 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 -535.0214 -534.7337 -534.2488 -534.1570 -534.1344 -534.1297 -35.5646 -34.6839 -34.4068 -34.2842 -33.9718 -33.8298 -21.2401 -21.1916 -20.5612 -20.2281 -20.1470 -20.0949 -20.0169 -17.5539 -16.6614 -16.5404 -15.8565 -15.3903 -15.1042 -14.5216 -14.1481 -14.0337 -13.9685 -13.9201 -0.5896 -0.2486 -0.1720 0.7298 1.0175 1.9052 2.2360 2.3377 3.1030 4.8869 5.3518 6.5610 7.3086 17.8383 17.9058 18.3655 19.0807 19.4285 19.6643 20.1409 20.5775 21.6980 21.9041 22.1386 22.3186 22.8593 22.9246 23.1891 23.4588 24.1211 24.2653 24.6068 27.5367 27.9551 28.0889 28.2753 28.5531 28.7318 29.0115 29.5526 29.9984 30.8592 32.7532 34.7016 42.5081 43.2188 43.3121 44.2323 44.2895 44.4315 44.6135 44.6336 44.6882 44.7342 44.8076 44.8640 44.8753 44.9560 45.2186 45.4926 45.7902 46.3075 47.1510 48.2721 48.5616 49.7164 50.0242 61.3622 61.7639 61.8765 65.1361 65.4057 68.3539 68.8439 68.9315 70.2644 71.9807 72.1990 74.9909 76.4550 682.6525 684.1559 685.1092 689.5862 691.0443 694.3490 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900469 0.511810 0.511888 0.455866 0.454088 0.456289 -0.827559 0.461877 -0.881169 0.486347 0.462721 0.453297 -0.881987 0.489464 -0.830589 0.454337 -0.834008 0.454984 0.502813 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9005 0.4882 0.4881 0.5441 0.5459 0.5437 8.8276 0.5381 8.8812 0.5137 0.5373 0.5467 8.8820 0.5105 8.8306 0.5457 8.8340 0.5450 0.4972 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 1.0000 -0.9005 0.5118 0.5119 0.4559 0.4541 0.4563 -0.8276 0.4619 -0.8812 0.4863 0.4627 0.4533 -0.8820 0.4895 -0.8306 0.4543 -0.8340 0.4550 0.5028 1.6770 0.7617 0.7610 0.7748 0.7773 0.7747 1.7295 0.7699 1.6786 0.7872 0.7690 0.7781 1.6794 0.7842 1.7120 0.7762 1.7077 0.7759 0.7747 1.6770 0.7617 0.7610 0.7748 0.7773 0.7747 1.7295 0.7699 1.6786 0.7872 0.7690 0.7781 1.6794 0.7842 1.7120 0.7762 1.7077 0.7759 0.7747 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5176 0.5166 0.5886 0.2396 0.2398 0.7742 0.7754 0.7737 0.7687 0.7679 0.1813 0.6329 0.7754 0.1512 0.6329 0.1486 0.7754 0.7747 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004555942 -458.019421851225 0.22559 0.17118 0.39678 0.07511 0.10150 0.17661 0.20329 -0.00491 0.19838 0.47747 1.21363 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.2291,.5966,.1046;-.1893,.1133,.925;-.2389,.3515,-.7928;.2575,-3.1249,3.6913;-1.431,-.7199,-2.1041;-1.6862,2.0084,-4.5214;2.7959,.2504,-.0004;3.1975,-.3779,-.606;-.8309,-.5557,2.0305;-.3085,-1.1696,2.5986;3.3642,1.025,.0108;-1.3671,-.0096,2.6102;-.8172,.0178,-2.0674;-1.2007,.7389,-2.6201;.5828,-2.2361,3.5319;1.0771,-1.9832,4.3151;-1.9326,1.8821,-3.6026;-2.3559,2.6939,-3.3162;1.2188,.4516,.0492; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.8056175582 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 2.275e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.2291,.5966,.1046;-.1893,.1133,.925;-.2389,.3515,-.7928;.2575,-3.1249,3.6913;-1.431,-.7199,-2.1041;-1.6862,2.0084,-4.5214;2.7959,.2504,-.0004;3.1975,-.3779,-.606;-.8309,-.5557,2.0305;-.3085,-1.1696,2.5986;3.3642,1.025,.0108;-1.3671,-.0096,2.6102;-.8172,.0178,-2.0674;-1.2007,.7389,-2.6201;.5828,-2.2361,3.5319;1.0771,-1.9832,4.3151;-1.9326,1.8821,-3.6026;-2.3559,2.6939,-3.3162;1.2188,.4516,.0492; -458.05333865 270.80561756 -728.85895621 -1160.87458657 432.01563036 -913.37388208 455.32054343 2.00600192 30.000003674624 30.000003674624 60.000007349247 -30.117339633134 -2.678103461029 -32.795443094163 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 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 -535.0206 -534.7347 -534.2502 -534.1574 -534.1355 -534.1325 -35.5635 -34.6842 -34.4073 -34.2849 -33.9732 -33.8307 -21.2382 -21.1914 -20.5589 -20.2273 -20.1482 -20.0926 -20.0154 -17.5563 -16.6645 -16.5422 -15.8592 -15.3929 -15.0994 -14.5222 -14.1498 -14.0349 -13.9675 -13.9228 -0.5901 -0.2491 -0.1740 0.7285 1.0172 1.9045 2.2340 2.3345 3.1031 4.8895 5.3564 6.5602 7.3070 17.8280 17.9019 18.3698 19.0803 19.4266 19.6650 20.1350 20.5784 21.7039 21.9008 22.1336 22.3234 22.8619 22.9232 23.1873 23.4563 24.1265 24.2646 24.6072 27.5375 27.9612 28.0838 28.2796 28.5592 28.7449 29.0140 29.5490 29.9903 30.8595 32.7511 34.6922 42.5082 43.2192 43.3099 44.2345 44.2900 44.4374 44.6105 44.6329 44.6857 44.7335 44.8069 44.8609 44.8741 44.9551 45.2176 45.4925 45.7890 46.3049 47.1444 48.2684 48.5661 49.7095 50.0300 61.3605 61.7583 61.8706 65.1317 65.4076 68.3480 68.8322 68.9262 70.2577 71.9966 72.2114 74.9894 76.4545 682.6516 684.1550 685.1054 689.5917 691.0509 694.3457 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900534 0.511712 0.511889 0.455945 0.454137 0.456233 -0.827599 0.461841 -0.880965 0.486335 0.462787 0.453237 -0.881967 0.489433 -0.830652 0.454251 -0.834003 0.455031 0.502888 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9005 0.4883 0.4881 0.5441 0.5459 0.5438 8.8276 0.5382 8.8810 0.5137 0.5372 0.5468 8.8820 0.5106 8.8307 0.5457 8.8340 0.5450 0.4971 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 1.0000 -0.9005 0.5117 0.5119 0.4559 0.4541 0.4562 -0.8276 0.4618 -0.8810 0.4863 0.4628 0.4532 -0.8820 0.4894 -0.8307 0.4543 -0.8340 0.4550 0.5029 1.6769 0.7618 0.7611 0.7747 0.7773 0.7747 1.7293 0.7699 1.6789 0.7872 0.7689 0.7782 1.6796 0.7842 1.7119 0.7763 1.7078 0.7759 0.7746 1.6769 0.7618 0.7611 0.7747 0.7773 0.7747 1.7293 0.7699 1.6789 0.7872 0.7689 0.7782 1.6796 0.7842 1.7119 0.7763 1.7078 0.7759 0.7746 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5177 0.5166 0.5885 0.2397 0.2400 0.7741 0.7753 0.7738 0.7687 0.7679 0.1812 0.6330 0.7755 0.1511 0.6329 0.1486 0.7755 0.7746 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004557080 -458.019428202349 0.22975 0.17032 0.40006 0.07818 0.10152 0.17970 0.20369 -0.00542 0.19828 0.48131 1.22338 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.2295,.5986,.1033;-.1882,.1165,.9248;-.2373,.348,-.7932;.2551,-3.125,3.6889;-1.4334,-.72,-2.1011;-1.6859,2.0073,-4.5213;2.7962,.2508,.0019;3.1977,-.3776,-.6037;-.8301,-.5532,2.0298;-.3094,-1.1696,2.5965;3.3656,1.0246,.0137;-1.3652,-.0074,2.6108;-.8179,.0165,-2.0672;-1.203,.7383,-2.6177;.5821,-2.237,3.5289;1.0782,-1.9856,4.3117;-1.932,1.8806,-3.6023;-2.357,2.6916,-3.3164;1.2196,.455,.0487; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.8380616333 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 2.274e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.2295,.5986,.1033;-.1882,.1165,.9248;-.2373,.348,-.7932;.2551,-3.125,3.6889;-1.4334,-.72,-2.1011;-1.6859,2.0073,-4.5213;2.7962,.2508,.0019;3.1977,-.3776,-.6037;-.8301,-.5532,2.0298;-.3094,-1.1696,2.5965;3.3656,1.0246,.0137;-1.3652,-.0074,2.6108;-.8179,.0165,-2.0672;-1.203,.7383,-2.6177;.5821,-2.237,3.5289;1.0782,-1.9856,4.3117;-1.932,1.8806,-3.6023;-2.357,2.6916,-3.3164;1.2196,.455,.0487; -458.05334663 270.83806163 -728.89140826 -1160.93845249 432.04704422 -913.37437860 455.32103197 2.00600085 30.000003501793 30.000003501793 60.000007003587 -30.117347561993 -2.678108831581 -32.795456393574 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 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 -535.0217 -534.7372 -534.2512 -534.1579 -534.1346 -534.1321 -35.5653 -34.6863 -34.4079 -34.2850 -33.9737 -33.8308 -21.2384 -21.1897 -20.5587 -20.2278 -20.1472 -20.0905 -20.0139 -17.5582 -16.6658 -16.5448 -15.8602 -15.3928 -15.1029 -14.5242 -14.1502 -14.0341 -13.9681 -13.9225 -0.5911 -0.2502 -0.1735 0.7283 1.0175 1.9025 2.2324 2.3346 3.1029 4.8910 5.3577 6.5616 7.3074 17.8358 17.9014 18.3590 19.0848 19.4226 19.6617 20.1328 20.5725 21.7057 21.9030 22.1371 22.3237 22.8631 22.9264 23.1878 23.4590 24.1250 24.2638 24.6115 27.5354 27.9577 28.0843 28.2751 28.5607 28.7468 29.0172 29.5476 29.9901 30.8607 32.7496 34.7025 42.5083 43.2169 43.3086 44.2332 44.2851 44.4355 44.6081 44.6318 44.6859 44.7347 44.8052 44.8611 44.8755 44.9537 45.2181 45.4935 45.7886 46.3056 47.1399 48.2682 48.5639 49.7131 50.0275 61.3577 61.7550 61.8696 65.1380 65.4063 68.3459 68.8289 68.9238 70.2565 72.0048 72.2230 74.9869 76.4623 682.6516 684.1547 685.1076 689.5947 691.0540 694.3500 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900353 0.511641 0.511761 0.455891 0.454041 0.456296 -0.827554 0.461841 -0.881022 0.486350 0.462783 0.453242 -0.881821 0.489473 -0.830634 0.454243 -0.834013 0.454995 0.502839 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9004 0.4884 0.4882 0.5441 0.5460 0.5437 8.8276 0.5382 8.8810 0.5137 0.5372 0.5468 8.8818 0.5105 8.8306 0.5458 8.8340 0.5450 0.4972 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 1.0000 -0.9004 0.5116 0.5118 0.4559 0.4540 0.4563 -0.8276 0.4618 -0.8810 0.4863 0.4628 0.4532 -0.8818 0.4895 -0.8306 0.4542 -0.8340 0.4550 0.5028 1.6771 0.7619 0.7612 0.7747 0.7774 0.7747 1.7295 0.7699 1.6788 0.7872 0.7689 0.7782 1.6797 0.7842 1.7119 0.7763 1.7077 0.7759 0.7746 1.6771 0.7619 0.7612 0.7747 0.7774 0.7747 1.7295 0.7699 1.6788 0.7872 0.7689 0.7782 1.6797 0.7842 1.7119 0.7763 1.7077 0.7759 0.7746 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5179 0.5166 0.5885 0.2396 0.2401 0.7742 0.7754 0.7737 0.7687 0.7679 0.1813 0.6331 0.7755 0.1510 0.6328 0.1487 0.7756 0.7747 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004557835 -458.019432292113 0.22823 0.17098 0.39920 0.07482 0.10268 0.17749 0.20936 -0.00652 0.20284 0.48168 1.22433 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.2295,.5986,.1033;-.1882,.1165,.9248;-.2373,.348,-.7932;.2551,-3.125,3.6889;-1.4334,-.72,-2.1011;-1.6859,2.0073,-4.5213;2.7962,.2508,.0019;3.1977,-.3776,-.6037;-.8301,-.5532,2.0298;-.3094,-1.1696,2.5965;3.3656,1.0246,.0137;-1.3652,-.0074,2.6108;-.8179,.0165,-2.0672;-1.203,.7383,-2.6177;.5821,-2.237,3.5289;1.0782,-1.9856,4.3117;-1.932,1.8806,-3.6023;-2.357,2.6916,-3.3164;1.2196,.455,.0487; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.8380616333 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 2.274e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:.2295,.5986,.1033;-.1882,.1165,.9248;-.2373,.348,-.7932;.2551,-3.125,3.6889;-1.4334,-.72,-2.1011;-1.6859,2.0073,-4.5213;2.7962,.2508,.0019;3.1977,-.3776,-.6037;-.8301,-.5532,2.0298;-.3094,-1.1696,2.5965;3.3656,1.0246,.0137;-1.3652,-.0074,2.6108;-.8179,.0165,-2.0672;-1.203,.7383,-2.6177;.5821,-2.237,3.5289;1.0782,-1.9856,4.3117;-1.932,1.8806,-3.6023;-2.357,2.6916,-3.3164;1.2196,.455,.0487; -458.05334304 270.83806163 -728.89140468 -1160.93823346 432.04682878 -913.37415273 455.32080968 2.00600134 30.000003501695 30.000003501695 60.000007003389 -30.117340997262 -2.678108563157 -32.795449560419 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 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 -535.0211 -534.7367 -534.2502 -534.1589 -534.1340 -534.1318 -35.5652 -34.6862 -34.4078 -34.2848 -33.9737 -33.8307 -21.2383 -21.1896 -20.5586 -20.2280 -20.1471 -20.0903 -20.0138 -17.5582 -16.6656 -16.5446 -15.8600 -15.3928 -15.1026 -14.5241 -14.1503 -14.0340 -13.9680 -13.9224 -0.5911 -0.2502 -0.1734 0.7283 1.0175 1.9026 2.2325 2.3346 3.1029 4.8910 5.3577 6.5617 7.3074 17.8358 17.9014 18.3590 19.0848 19.4227 19.6617 20.1328 20.5725 21.7057 21.9030 22.1372 22.3238 22.8633 22.9264 23.1878 23.4591 24.1250 24.2638 24.6116 27.5355 27.9578 28.0845 28.2751 28.5608 28.7470 29.0173 29.5475 29.9902 30.8606 32.7497 34.7026 42.5084 43.2170 43.3087 44.2333 44.2852 44.4355 44.6081 44.6317 44.6860 44.7349 44.8052 44.8612 44.8756 44.9539 45.2182 45.4937 45.7887 46.3056 47.1400 48.2682 48.5640 49.7132 50.0274 61.3578 61.7552 61.8697 65.1381 65.4060 68.3460 68.8292 68.9239 70.2565 72.0047 72.2231 74.9870 76.4623 682.6520 684.1551 685.1080 689.5950 691.0539 694.3504 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900344 0.511641 0.511757 0.455885 0.454036 0.456295 -0.827548 0.461839 -0.881036 0.486353 0.462781 0.453247 -0.881813 0.489471 -0.830620 0.454238 -0.834010 0.454993 0.502836 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9003 0.4884 0.4882 0.5441 0.5460 0.5437 8.8275 0.5382 8.8810 0.5136 0.5372 0.5468 8.8818 0.5105 8.8306 0.5458 8.8340 0.5450 0.4972 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 1.0000 -0.9003 0.5116 0.5118 0.4559 0.4540 0.4563 -0.8275 0.4618 -0.8810 0.4864 0.4628 0.4532 -0.8818 0.4895 -0.8306 0.4542 -0.8340 0.4550 0.5028 1.6771 0.7619 0.7612 0.7747 0.7774 0.7747 1.7295 0.7699 1.6788 0.7872 0.7689 0.7782 1.6797 0.7842 1.7119 0.7763 1.7077 0.7759 0.7746 1.6771 0.7619 0.7612 0.7747 0.7774 0.7747 1.7295 0.7699 1.6788 0.7872 0.7689 0.7782 1.6797 0.7842 1.7119 0.7763 1.7077 0.7759 0.7746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5179 0.5166 0.5885 0.2396 0.2401 0.7742 0.7754 0.7737 0.7687 0.7679 0.1813 0.6331 0.7755 0.1510 0.6328 0.1487 0.7756 0.7747 0 1 0 2 0 18 1 8 2 12 3 14 4 12 5 16 6 7 6 10 6 18 8 9 8 11 9 14 12 13 13 16 14 15 16 17 -0.004557835 -458.019428707327 0.22823 0.17101 0.39924 0.07482 0.10272 0.17754 0.20936 -0.00655 0.20281 0.48171 1.22441