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:.217,-1.3603,-1.1625;.9653,-.1655,-1.2571;-.3477,-1.6629,-2.3738;1.0505,-2.3695,-.6923;-.89,-1.182,-.1589;-1.7474,-.8186,-.5442;-.6888,-.7239,.784;-1.4037,2.5231,-.5449;.6357,2.4365,.1669;3.3201,-.6637,.9678;-.523,-.0661,1.9985;.2393,.5489,1.9675;-3.0078,-.1107,-1.1736;-2.8757,.8542,-1.064;-1.3192,.4894,2.167;-2.9719,-.2977,-2.1149;.1672,2.5527,-.6825;.4299,1.7751,-1.1896;-2.402,2.4345,-.4639;-2.7828,3.2512,-.7929;3.3965,.239,.5862;3.1086,.1345,-.3255;2.9336,-2.2978,1.4296;3.59,-2.9387,1.1503;2.1633,-2.4644,.8701;-2.7302,1.4852,2.1254;-3.5256,.9494,2.1139;-2.7025,1.9358,1.2614;1.5184,1.7206,1.5959;1.8698,2.2653,2.303;2.2827,1.1757,1.2416; 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 1086.8103008202 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 1.875e-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 0.024 sec Total time needed 0.054 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:.217,-1.3603,-1.1625;.9653,-.1655,-1.2571;-.3477,-1.6629,-2.3738;1.0505,-2.3695,-.6923;-.89,-1.182,-.1589;-1.7474,-.8186,-.5442;-.6888,-.7239,.784;-1.4037,2.5231,-.5449;.6357,2.4365,.1669;3.3201,-.6637,.9678;-.523,-.0661,1.9985;.2393,.5489,1.9675;-3.0078,-.1107,-1.1736;-2.8757,.8542,-1.064;-1.3192,.4894,2.167;-2.9719,-.2977,-2.1149;.1672,2.5527,-.6825;.4299,1.7751,-1.1896;-2.402,2.4345,-.4639;-2.7828,3.2512,-.7929;3.3965,.239,.5862;3.1086,.1345,-.3255;2.9336,-2.2978,1.4296;3.59,-2.9387,1.1503;2.1633,-2.4644,.8701;-2.7302,1.4852,2.1254;-3.5256,.9494,2.1139;-2.7025,1.9358,1.2614;1.5184,1.7206,1.5959;1.8698,2.2653,2.303;2.2827,1.1757,1.2416; -1010.55528307 1086.81030082 -2097.36558389 -3566.60655733 1469.24097344 -2015.01415199 1004.45886892 2.00606935 60.999921807034 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-11.2086 -10.9287 -10.6604 -10.6058 -10.4494 -10.4022 -10.2604 -10.1722 -10.1359 2.2246 2.9493 3.5818 3.8528 3.8728 4.5003 5.2039 5.5410 6.4013 6.9200 7.0976 7.4009 7.6957 8.0619 8.2551 8.6758 9.1140 9.2463 9.4455 9.9210 10.1379 10.9277 11.6361 13.0071 14.5033 15.1465 21.4267 21.7713 22.4826 22.5634 22.9899 23.3051 23.4322 23.7082 24.0429 24.2799 24.5544 24.9093 25.1136 25.5575 25.8551 25.9250 26.2343 26.6393 26.7753 26.9597 27.2151 27.5848 27.9914 28.0480 28.5636 29.4769 29.7798 29.9039 30.2365 30.4570 30.7559 31.4838 31.5330 31.6410 31.7450 31.8769 31.9734 32.4323 32.5224 32.8247 32.9751 33.2261 33.4896 33.7860 34.3255 34.4188 34.6052 34.9414 35.4125 35.8268 36.0841 36.7085 36.8026 37.3210 37.6577 38.0656 38.6296 39.5362 40.4658 41.2710 41.8714 42.0735 45.3065 45.9967 46.1146 46.9474 47.1831 47.5190 47.6533 47.6743 47.7582 47.8323 47.9244 47.9874 48.0299 48.0937 48.1224 48.2765 48.3246 48.3885 48.4815 48.5540 48.5677 48.6716 48.8365 48.9567 49.1797 49.4537 49.5250 49.6917 50.1165 50.5050 51.4250 52.1366 52.1588 52.5696 52.9584 53.1866 53.3592 53.8080 54.1598 54.7353 55.4085 56.7581 60.3578 66.4932 66.8547 67.1860 67.2464 67.6188 68.0604 68.2083 69.3786 69.5013 69.9445 70.1056 71.2181 73.1310 73.4779 73.5091 73.9392 74.7610 75.2032 76.2218 76.5591 76.8761 81.2421 82.4239 88.3963 89.0518 89.6707 270.6296 687.2591 688.4705 690.4133 691.6843 693.2370 695.1402 695.4885 696.1951 698.6928 890.3327 891.6444 899.5447 -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 0.738785 -0.413246 -0.362378 -0.383402 -0.811617 0.508786 0.517581 0.477669 0.460200 0.461000 -0.913654 0.464425 -0.865125 0.460396 0.462460 0.442504 -0.890572 0.453650 -0.893345 0.437236 -0.876432 0.439255 -0.847301 0.428319 0.462378 -0.859919 0.427639 0.452932 -0.890507 0.436129 0.476155 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 4.2612 9.4132 9.3624 9.3834 8.8116 0.4912 0.4824 0.5223 0.5398 0.5390 8.9137 0.5356 8.8651 0.5396 0.5375 0.5575 8.8906 0.5464 8.8933 0.5628 8.8764 0.5607 8.8473 0.5717 0.5376 8.8599 0.5724 0.5471 8.8905 0.5639 0.5238 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 0.7388 -0.4132 -0.3624 -0.3834 -0.8116 0.5088 0.5176 0.4777 0.4602 0.4610 -0.9137 0.4644 -0.8651 0.4604 0.4625 0.4425 -0.8906 0.4536 -0.8933 0.4372 -0.8764 0.4393 -0.8473 0.4283 0.4624 -0.8599 0.4276 0.4529 -0.8905 0.4361 0.4762 3.6028 0.9964 1.0476 1.0319 1.8165 0.7654 0.7500 0.7967 0.8095 0.8120 1.6572 0.8076 1.6898 0.8084 0.8127 0.7889 1.6703 0.8010 1.6773 0.7915 1.6791 0.8010 1.6908 0.7974 0.7961 1.6752 0.7980 0.8134 1.6831 0.7923 0.7983 3.6028 0.9964 1.0476 1.0319 1.8165 0.7654 0.7500 0.7967 0.8095 0.8120 1.6572 0.8076 1.6898 0.8084 0.8127 0.7889 1.6703 0.8010 1.6773 0.7915 1.6791 0.8010 1.6908 0.7974 0.7961 1.6752 0.7980 0.8134 1.6831 0.7923 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8610 1.0093 0.9169 0.7403 0.5583 0.4608 0.1980 0.2804 0.2042 0.5897 0.6848 0.1236 0.6618 0.1510 0.6663 0.6519 0.1367 0.6661 0.7826 0.1373 0.1582 0.7341 0.7881 0.1218 0.7708 0.2015 0.7983 0.7138 0.7981 0.6891 0.7886 0.5937 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 28 12 13 12 15 13 18 14 25 16 17 18 19 18 27 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013202780 -1010.459536950418 -4.37653 3.66199 -0.71454 15.21753 -13.78912 1.42841 12.98298 -12.88487 0.09811 1.60017 4.06731 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:.2171,-1.3604,-1.1627;.9653,-.1655,-1.257;-.3475,-1.6626,-2.374;1.0506,-2.3695,-.6925;-.8898,-1.1819,-.159;-1.7473,-.8185,-.5443;-.6882,-.7231,.7834;-1.4036,2.523,-.544;.6361,2.4368,.1665;3.3199,-.6635,.9682;-.5228,-.0665,1.9985;.239,.549,1.9675;-3.0077,-.1112,-1.1741;-2.8775,.8538,-1.0627;-1.3194,.4884,2.1673;-2.9707,-.2965,-2.1158;.1672,2.5528,-.6827;.4297,1.7752,-1.1899;-2.402,2.4342,-.4643;-2.7825,3.2513,-.7925;3.3966,.2389,.586;3.1085,.1339,-.3257;2.9332,-2.2974,1.4297;3.5897,-2.9388,1.1516;2.1632,-2.4649,.8701;-2.7294,1.4854,2.125;-3.5253,.9501,2.1162;-2.7036,1.9346,1.2604;1.5184,1.7206,1.5956;1.8697,2.2652,2.3028;2.2828,1.1761,1.2409; 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 1086.8266556065 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 1.873e-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 0.090 sec Total time needed 0.116 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:.2171,-1.3604,-1.1627;.9653,-.1655,-1.257;-.3475,-1.6626,-2.374;1.0506,-2.3695,-.6925;-.8898,-1.1819,-.159;-1.7473,-.8185,-.5443;-.6882,-.7231,.7834;-1.4036,2.523,-.544;.6361,2.4368,.1665;3.3199,-.6635,.9682;-.5228,-.0665,1.9985;.239,.549,1.9675;-3.0077,-.1112,-1.1741;-2.8775,.8538,-1.0627;-1.3194,.4884,2.1673;-2.9707,-.2965,-2.1158;.1672,2.5528,-.6827;.4297,1.7752,-1.1899;-2.402,2.4342,-.4643;-2.7825,3.2513,-.7925;3.3966,.2389,.586;3.1085,.1339,-.3257;2.9332,-2.2974,1.4297;3.5897,-2.9388,1.1516;2.1632,-2.4649,.8701;-2.7294,1.4854,2.125;-3.5253,.9501,2.1162;-2.7036,1.9346,1.2604;1.5184,1.7206,1.5956;1.8697,2.2652,2.3028;2.2828,1.1761,1.2409; -1010.55528255 1086.82665561 -2097.38193816 -3566.64219969 1469.26026153 -2015.01399687 1004.45871432 2.00606951 60.999921590504 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H O H O H O H H O H H O H H 4.2612 9.4133 9.3624 9.3834 8.8116 0.4912 0.4824 0.5223 0.5398 0.5390 8.9136 0.5356 8.8652 0.5396 0.5376 0.5575 8.8905 0.5463 8.8934 0.5628 8.8764 0.5607 8.8473 0.5717 0.5376 8.8599 0.5724 0.5471 8.8905 0.5639 0.5239 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 0.7388 -0.4133 -0.3624 -0.3834 -0.8116 0.5088 0.5176 0.4777 0.4602 0.4610 -0.9136 0.4644 -0.8652 0.4604 0.4624 0.4425 -0.8905 0.4537 -0.8934 0.4372 -0.8764 0.4393 -0.8473 0.4283 0.4624 -0.8599 0.4276 0.4529 -0.8905 0.4361 0.4761 3.6028 0.9964 1.0477 1.0319 1.8165 0.7654 0.7501 0.7967 0.8095 0.8119 1.6573 0.8076 1.6898 0.8084 0.8127 0.7889 1.6703 0.8010 1.6773 0.7915 1.6791 0.8010 1.6907 0.7974 0.7961 1.6752 0.7981 0.8134 1.6831 0.7923 0.7983 3.6028 0.9964 1.0477 1.0319 1.8165 0.7654 0.7501 0.7967 0.8095 0.8119 1.6573 0.8076 1.6898 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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:.2171,-1.3603,-1.1627;.9653,-.1654,-1.2568;-.3474,-1.6625,-2.3741;1.0505,-2.3695,-.6925;-.89,-1.1819,-.1591;-1.7474,-.8185,-.5445;-.6886,-.7235,.7835;-1.4037,2.523,-.545;.6357,2.4367,.1667;3.32,-.6637,.968;-.5228,-.0664,1.9984;.2394,.5487,1.9673;-3.0078,-.1108,-1.1738;-2.8759,.8541,-1.0636;-1.3191,.4889,2.1672;-2.9715,-.2972,-2.1152;.1671,2.5529,-.6827;.4297,1.7752,-1.1899;-2.402,2.4344,-.4636;-2.783,3.251,-.7924;3.3966,.2389,.5861;3.1086,.1341,-.3257;2.9331,-2.2976,1.4301;3.5896,-2.9388,1.1514;2.163,-2.4646,.8704;-2.7298,1.4851,2.1255;-3.5254,.9495,2.1149;-2.7027,1.9353,1.2614;1.5184,1.7207,1.5954;1.8697,2.2653,2.3027;2.2827,1.1757,1.2413; 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 1086.8233865835 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 1.874e-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 0.042 sec Total time needed 0.072 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 4.2612 9.4132 9.3624 9.3834 8.8116 0.4912 0.4824 0.5223 0.5398 0.5390 8.9136 0.5356 8.8651 0.5396 0.5375 0.5575 8.8906 0.5463 8.8934 0.5628 8.8764 0.5607 8.8473 0.5717 0.5376 8.8600 0.5724 0.5471 8.8905 0.5639 0.5239 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 0.7388 -0.4132 -0.3624 -0.3834 -0.8116 0.5088 0.5176 0.4777 0.4602 0.4610 -0.9136 0.4644 -0.8651 0.4604 0.4625 0.4425 -0.8906 0.4537 -0.8934 0.4372 -0.8764 0.4393 -0.8473 0.4283 0.4624 -0.8600 0.4276 0.4529 -0.8905 0.4361 0.4761 3.6029 0.9964 1.0477 1.0319 1.8165 0.7654 0.7501 0.7967 0.8095 0.8119 1.6573 0.8076 1.6898 0.8084 0.8126 0.7889 1.6703 0.8010 1.6773 0.7915 1.6791 0.8010 1.6907 0.7974 0.7961 1.6751 0.7980 0.8134 1.6831 0.7923 0.7983 3.6029 0.9964 1.0477 1.0319 1.8165 0.7654 0.7501 0.7967 0.8095 0.8119 1.6573 0.8076 1.6898 0.8084 0.8126 0.7889 1.6703 0.8010 1.6773 0.7915 1.6791 0.8010 1.6907 0.7974 0.7961 1.6751 0.7980 0.8134 1.6831 0.7923 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8610 1.0093 0.9169 0.7403 0.5583 0.4608 0.1980 0.2804 0.2042 0.5897 0.6847 0.1236 0.6618 0.1510 0.6663 0.6519 0.1367 0.6661 0.7826 0.1372 0.1582 0.7341 0.7881 0.1218 0.7708 0.2015 0.7983 0.7138 0.7981 0.6891 0.7886 0.5937 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 28 12 13 12 15 13 18 14 25 16 17 18 19 18 27 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013203011 -1010.459537925477 -4.37839 3.66316 -0.71524 15.21633 -13.78837 1.42796 12.98480 -12.88561 0.09919 1.60015 4.06725 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:.2172,-1.3601,-1.1627;.9654,-.1652,-1.2568;-.3473,-1.6622,-2.3742;1.0506,-2.3694,-.6926;-.89,-1.182,-.1592;-1.7474,-.8186,-.5446;-.6888,-.7241,.7837;-1.4039,2.5228,-.544;.6358,2.4368,.1664;3.3199,-.6637,.968;-.5225,-.0664,1.9982;.2396,.5487,1.9669;-3.0076,-.1109,-1.1743;-2.8763,.854,-1.0636;-1.3187,.4891,2.167;-2.9708,-.2969,-2.1157;.1668,2.5529,-.6827;.4295,1.7755,-1.1901;-2.4023,2.4341,-.4638;-2.7829,3.2511,-.7921;3.3966,.2387,.586;3.1086,.1339,-.3257;2.9328,-2.2976,1.4305;3.5892,-2.9388,1.152;2.1628,-2.4644,.8707;-2.7296,1.4851,2.1256;-3.5254,.9498,2.1157;-2.7028,1.9349,1.2613;1.5185,1.7208,1.5952;1.8698,2.2654,2.3024;2.2829,1.176,1.2409; 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 1086.8286021208 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 1.875e-02 Time for diagonalization 0.022 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.088 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:.2172,-1.3601,-1.1627;.9654,-.1652,-1.2568;-.3473,-1.6622,-2.3742;1.0506,-2.3694,-.6926;-.89,-1.182,-.1592;-1.7474,-.8186,-.5446;-.6888,-.7241,.7837;-1.4039,2.5228,-.544;.6358,2.4368,.1664;3.3199,-.6637,.968;-.5225,-.0664,1.9982;.2396,.5487,1.9669;-3.0076,-.1109,-1.1743;-2.8763,.854,-1.0636;-1.3187,.4891,2.167;-2.9708,-.2969,-2.1157;.1668,2.5529,-.6827;.4295,1.7755,-1.1901;-2.4023,2.4341,-.4638;-2.7829,3.2511,-.7921;3.3966,.2387,.586;3.1086,.1339,-.3257;2.9328,-2.2976,1.4305;3.5892,-2.9388,1.152;2.1628,-2.4644,.8707;-2.7296,1.4851,2.1256;-3.5254,.9498,2.1157;-2.7028,1.9349,1.2613;1.5185,1.7208,1.5952;1.8698,2.2654,2.3024;2.2829,1.176,1.2409; -1010.55528915 1086.82860212 -2097.38389128 -3566.64414907 1469.26025779 -2015.01410382 1004.45881467 2.00606941 60.999921904025 60.999921904025 121.999843808050 -64.267850335564 -5.531742572154 -69.799592907718 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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-11.2082 -10.9289 -10.6602 -10.6055 -10.4495 -10.4023 -10.2605 -10.1717 -10.1355 2.2248 2.9496 3.5818 3.8525 3.8725 4.5006 5.2037 5.5407 6.4010 6.9206 7.0974 7.4015 7.6953 8.0623 8.2563 8.6762 9.1145 9.2468 9.4455 9.9207 10.1392 10.9277 11.6363 13.0078 14.5042 15.1471 21.4270 21.7708 22.4822 22.5639 22.9892 23.3055 23.4317 23.7087 24.0443 24.2809 24.5551 24.9097 25.1141 25.5575 25.8554 25.9258 26.2355 26.6392 26.7750 26.9594 27.2137 27.5834 27.9924 28.0487 28.5619 29.4780 29.7800 29.9038 30.2366 30.4576 30.7556 31.4841 31.5325 31.6410 31.7451 31.8770 31.9717 32.4325 32.5232 32.8254 32.9755 33.2277 33.4895 33.7876 34.3254 34.4189 34.6056 34.9414 35.4118 35.8273 36.0844 36.7093 36.8032 37.3207 37.6590 38.0652 38.6302 39.5372 40.4655 41.2713 41.8702 42.0720 45.3076 45.9960 46.1152 46.9483 47.1832 47.5189 47.6531 47.6749 47.7582 47.8324 47.9249 47.9880 48.0300 48.0939 48.1225 48.2766 48.3248 48.3883 48.4820 48.5544 48.5676 48.6717 48.8366 48.9580 49.1800 49.4543 49.5245 49.6916 50.1165 50.5061 51.4243 52.1363 52.1590 52.5693 52.9595 53.1879 53.3592 53.8076 54.1604 54.7357 55.4087 56.7584 60.3574 66.4917 66.8544 67.1874 67.2467 67.6215 68.0603 68.2069 69.3772 69.5009 69.9450 70.1061 71.2181 73.1345 73.4778 73.5074 73.9372 74.7599 75.2053 76.2228 76.5599 76.8769 81.2423 82.4252 88.3979 89.0514 89.6721 270.6297 687.2585 688.4697 690.4145 691.6840 693.2366 695.1405 695.4890 696.1952 698.6938 890.3332 891.6454 899.5461 -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 0.738797 -0.413253 -0.362382 -0.383407 -0.811628 0.508787 0.517562 0.477678 0.460206 0.461000 -0.913633 0.464414 -0.865136 0.460416 0.462464 0.442512 -0.890551 0.453652 -0.893371 0.437254 -0.876432 0.439265 -0.847293 0.428319 0.462373 -0.859942 0.427623 0.452930 -0.890497 0.436124 0.476148 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 4.2612 9.4133 9.3624 9.3834 8.8116 0.4912 0.4824 0.5223 0.5398 0.5390 8.9136 0.5356 8.8651 0.5396 0.5375 0.5575 8.8906 0.5463 8.8934 0.5627 8.8764 0.5607 8.8473 0.5717 0.5376 8.8599 0.5724 0.5471 8.8905 0.5639 0.5239 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 0.7388 -0.4133 -0.3624 -0.3834 -0.8116 0.5088 0.5176 0.4777 0.4602 0.4610 -0.9136 0.4644 -0.8651 0.4604 0.4625 0.4425 -0.8906 0.4537 -0.8934 0.4373 -0.8764 0.4393 -0.8473 0.4283 0.4624 -0.8599 0.4276 0.4529 -0.8905 0.4361 0.4761 3.6028 0.9964 1.0476 1.0319 1.8165 0.7654 0.7501 0.7967 0.8095 0.8120 1.6572 0.8076 1.6898 0.8084 0.8127 0.7889 1.6703 0.8010 1.6773 0.7915 1.6791 0.8010 1.6908 0.7974 0.7961 1.6751 0.7981 0.8134 1.6831 0.7923 0.7983 3.6028 0.9964 1.0476 1.0319 1.8165 0.7654 0.7501 0.7967 0.8095 0.8120 1.6572 0.8076 1.6898 0.8084 0.8127 0.7889 1.6703 0.8010 1.6773 0.7915 1.6791 0.8010 1.6908 0.7974 0.7961 1.6751 0.7981 0.8134 1.6831 0.7923 0.7983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8610 1.0093 0.9169 0.7403 0.5583 0.4608 0.1981 0.2804 0.2042 0.5897 0.6847 0.1236 0.6619 0.1510 0.6663 0.6519 0.1367 0.6661 0.7826 0.1372 0.1582 0.7341 0.7881 0.1218 0.7708 0.2015 0.7983 0.7138 0.7981 0.6891 0.7886 0.5937 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 8 28 9 20 9 22 10 11 10 14 11 28 12 13 12 15 13 18 14 25 16 17 18 19 18 27 20 21 20 30 22 23 22 24 25 26 25 27 28 29 28 30 -0.013203110 -1010.459541003278 -4.37882 3.66377 -0.71506 15.21506 -13.78652 1.42854 12.98672 -12.88587 0.10084 1.60069 4.06863 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:.2172,-1.3601,-1.1627;.9654,-.1652,-1.2568;-.3473,-1.6622,-2.3742;1.0506,-2.3694,-.6926;-.89,-1.182,-.1592;-1.7474,-.8186,-.5446;-.6888,-.7241,.7837;-1.4039,2.5228,-.544;.6358,2.4368,.1664;3.3199,-.6637,.968;-.5225,-.0664,1.9982;.2396,.5487,1.9669;-3.0076,-.1109,-1.1743;-2.8763,.854,-1.0636;-1.3187,.4891,2.167;-2.9708,-.2969,-2.1157;.1668,2.5529,-.6827;.4295,1.7755,-1.1901;-2.4023,2.4341,-.4638;-2.7829,3.2511,-.7921;3.3966,.2387,.586;3.1086,.1339,-.3257;2.9328,-2.2976,1.4305;3.5892,-2.9388,1.152;2.1628,-2.4644,.8707;-2.7296,1.4851,2.1256;-3.5254,.9498,2.1157;-2.7028,1.9349,1.2613;1.5185,1.7208,1.5952;1.8698,2.2654,2.3024;2.2829,1.176,1.2409; 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 1086.8286021208 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 1.875e-02 Time for diagonalization 0.078 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.403 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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