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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3811,-.433,1.7624;-.4177,.0185,1.3723;.3697,-.2681,2.7061;.1332,3.4861,.1716;-1.2519,1.5615,.1984;1.6226,.4614,.2205;-.3229,-1.0475,-1.6227;-.3852,-1.4331,-2.4964;.1559,-2.7704,.3959;-.6347,-3.2018,.7238;-.1512,-1.7848,-.9957;.3313,-2.0374,1.0221;-1.6213,.6951,.4785;-1.5913,.1634,-.3272;-.1791,2.8154,-.4357;.5839,2.2179,-.5953;1.6633,.8246,-.6727;1.1253,.2054,-1.1921; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.6542919812 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 3.321e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3811,-.433,1.7624;-.4177,.0185,1.3723;.3697,-.2681,2.7061;.1332,3.4861,.1716;-1.2519,1.5615,.1984;1.6226,.4614,.2205;-.3229,-1.0475,-1.6227;-.3852,-1.4331,-2.4964;.1559,-2.7704,.3959;-.6347,-3.2018,.7238;-.1512,-1.7848,-.9957;.3313,-2.0374,1.0221;-1.6213,.6951,.4785;-1.5913,.1634,-.3272;-.1791,2.8154,-.4357;.5839,2.2179,-.5953;1.6633,.8246,-.6727;1.1253,.2054,-1.1921; -457.68060350 300.65429198 -758.33489548 -1229.71496806 471.38007258 -912.62937955 454.94877605 2.00600469 30.000039583434 30.000039583434 60.000079166867 -30.065154705444 -2.676558399404 -32.741713104848 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 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 -530.4063 -530.3238 -530.2806 -529.8916 -529.8464 -529.8396 -30.6723 -30.3244 -30.1766 -29.9524 -29.7878 -29.4920 -16.6693 -16.3280 -16.0892 -15.9234 -15.6243 -15.5164 -13.3222 -12.5412 -12.4948 -11.9966 -11.9197 -11.2644 -10.3130 -10.2193 -10.0550 -9.9059 -9.6475 -9.5139 2.5974 3.9495 3.9741 4.4052 5.6391 5.8452 7.5808 7.8267 8.2125 8.9675 9.0363 9.6145 22.0593 22.4625 23.3149 23.8455 24.4825 24.7241 24.8004 25.3723 25.5149 26.3573 26.3815 26.6961 27.6849 28.1163 28.3749 28.8260 29.2482 30.0328 30.6929 31.1591 31.6384 32.2705 32.9731 33.0547 33.8651 34.2103 35.2499 36.4918 37.4550 38.2226 45.4803 47.8867 48.1246 48.3051 48.5066 48.5171 48.5521 48.6259 48.7778 48.8166 48.8645 49.0642 49.2043 49.2661 49.3912 49.5743 50.1560 50.3936 52.2578 52.8257 53.7257 53.8521 54.5097 54.7111 66.4551 67.6101 68.1761 69.1859 69.6766 70.0540 73.2275 73.5675 74.4601 74.5203 74.7046 75.6335 685.9254 690.3564 691.0919 693.4652 694.2002 696.2036 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.890438 0.455559 0.425706 0.414635 0.453024 0.430341 -0.881942 0.425150 -0.860597 0.418490 0.451712 0.456602 -0.885734 0.435709 -0.867920 0.448698 -0.871163 0.442168 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8904 0.5444 0.5743 0.5854 0.5470 0.5697 8.8819 0.5749 8.8606 0.5815 0.5483 0.5434 8.8857 0.5643 8.8679 0.5513 8.8712 0.5578 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 -0.8904 0.4556 0.4257 0.4146 0.4530 0.4303 -0.8819 0.4251 -0.8606 0.4185 0.4517 0.4566 -0.8857 0.4357 -0.8679 0.4487 -0.8712 0.4422 1.6521 0.8207 0.8013 0.8087 0.8210 0.8209 1.6526 0.8014 1.6699 0.8053 0.8194 0.8122 1.6673 0.8149 1.6558 0.8232 1.6697 0.8207 1.6521 0.8207 0.8013 0.8087 0.8210 0.8209 1.6526 0.8014 1.6699 0.8053 0.8194 0.8122 1.6673 0.8149 1.6558 0.8232 1.6697 0.8207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6160 0.7976 0.1374 0.1986 0.8081 0.6709 0.1508 0.7557 0.7989 0.6584 0.1027 0.8052 0.1594 0.6748 0.7528 0.6673 0.1547 0.7193 0 1 0 2 0 11 1 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 10 8 11 12 13 14 15 15 16 16 17 -0.006117595 -457.637913969971 -0.34945 0.04146 -0.30800 -0.64861 0.02741 -0.62121 0.82932 -0.10085 0.72847 1.00570 2.55628 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3789,-.4344,1.7638;-.4183,.0207,1.3749;.3673,-.2722,2.7079;.1333,3.4873,.1698;-1.2537,1.5641,.2015;1.6263,.4608,.2175;-.3234,-1.0485,-1.6227;-.38,-1.4313,-2.4992;.1561,-2.7678,.3953;-.6336,-3.2018,.7227;-.1493,-1.7871,-.9982;.3342,-2.0406,1.0276;-1.6198,.6966,.4809;-1.5956,.1676,-.3269;-.1791,2.8153,-.4375;.5843,2.2176,-.5964;1.661,.8242,-.6757;1.1224,.2025,-1.1916; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.6474670017 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 3.320e-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 0.009 sec Total time needed 0.015 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3789,-.4344,1.7638;-.4183,.0207,1.3749;.3673,-.2722,2.7079;.1333,3.4873,.1698;-1.2537,1.5641,.2015;1.6263,.4608,.2175;-.3234,-1.0485,-1.6227;-.38,-1.4313,-2.4992;.1561,-2.7678,.3953;-.6336,-3.2018,.7227;-.1493,-1.7871,-.9982;.3342,-2.0406,1.0276;-1.6198,.6966,.4809;-1.5956,.1676,-.3269;-.1791,2.8153,-.4375;.5843,2.2176,-.5964;1.661,.8242,-.6757;1.1224,.2025,-1.1916; -457.68055867 300.64746700 -758.32802567 -1229.71972951 471.39170384 -912.62566205 454.94510338 2.00601272 30.000038107431 30.000038107431 60.000076214863 -30.064778767413 -2.676535908457 -32.741314675869 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 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 -530.3902 -530.3177 -530.2695 -529.8885 -529.8368 -529.8335 -30.6609 -30.3124 -30.1653 -29.9380 -29.7830 -29.4820 -16.6492 -16.3137 -16.0834 -15.9097 -15.6205 -15.5118 -13.3150 -12.5367 -12.4866 -11.9859 -11.9127 -11.2541 -10.3052 -10.2076 -10.0424 -9.9003 -9.6411 -9.5055 2.6059 3.9540 3.9749 4.4063 5.6329 5.8403 7.5871 7.8273 8.2085 8.9757 9.0489 9.6274 22.0376 22.4590 23.3186 23.8528 24.4781 24.7281 24.8004 25.3609 25.5084 26.3575 26.3764 26.6983 27.6885 28.1151 28.3767 28.8384 29.2454 30.0525 30.6900 31.1672 31.6435 32.2569 32.9696 33.0542 33.8645 34.2174 35.2606 36.4809 37.4286 38.2083 45.4929 47.9011 48.1338 48.3137 48.5162 48.5254 48.5592 48.6415 48.7875 48.8283 48.8737 49.0708 49.2099 49.2676 49.4001 49.5802 50.1557 50.3939 52.2474 52.8126 53.7352 53.8495 54.4965 54.7210 66.4711 67.5738 68.1401 69.1873 69.6639 70.0810 73.1704 73.5701 74.4501 74.5355 74.7096 75.6924 685.9390 690.3503 691.0706 693.4866 694.1841 696.1919 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.890542 0.455950 0.425208 0.414292 0.453089 0.430249 -0.881716 0.424730 -0.860775 0.418451 0.452112 0.456688 -0.885750 0.435975 -0.867882 0.448858 -0.871193 0.442256 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8905 0.5440 0.5748 0.5857 0.5469 0.5698 8.8817 0.5753 8.8608 0.5815 0.5479 0.5433 8.8858 0.5640 8.8679 0.5511 8.8712 0.5577 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 -0.8905 0.4560 0.4252 0.4143 0.4531 0.4302 -0.8817 0.4247 -0.8608 0.4185 0.4521 0.4567 -0.8858 0.4360 -0.8679 0.4489 -0.8712 0.4423 1.6515 0.8203 0.8016 0.8090 0.8209 0.8207 1.6527 0.8017 1.6696 0.8053 0.8189 0.8121 1.6672 0.8145 1.6557 0.8230 1.6696 0.8208 1.6515 0.8203 0.8016 0.8090 0.8209 0.8207 1.6527 0.8017 1.6696 0.8053 0.8189 0.8121 1.6672 0.8145 1.6557 0.8230 1.6696 0.8208 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6160 0.7980 0.1374 0.1981 0.8084 0.6710 0.1506 0.7564 0.7992 0.6583 0.1036 0.8052 0.1590 0.6749 0.7532 0.6671 0.1547 0.7186 0 1 0 2 0 11 1 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 10 8 11 12 13 14 15 15 16 16 17 -0.006112957 -457.637908823004 -0.34137 0.03869 -0.30267 -0.65174 0.02725 -0.62449 0.83366 -0.10295 0.73071 1.00774 2.56147 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3788,-.4341,1.7657;-.4202,.0176,1.376;.3637,-.2745,2.7101;.1357,3.4884,.1676;-1.2524,1.5657,.2037;1.627,.4607,.2156;-.3209,-1.0491,-1.6243;-.3737,-1.4327,-2.5009;.1584,-2.7681,.395;-.6319,-3.2021,.7213;-.1514,-1.7872,-.9976;.3336,-2.039,1.026;-1.6199,.6994,.4844;-1.5979,.1694,-.3227;-.1786,2.8164,-.4391;.5833,2.2166,-.598;1.6598,.8232,-.6779;1.1176,.2023,-1.1913; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.5644953453 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 3.318e-02 Time for diagonalization 0.004 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 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3788,-.4341,1.7657;-.4202,.0176,1.376;.3637,-.2745,2.7101;.1357,3.4884,.1676;-1.2524,1.5657,.2037;1.627,.4607,.2156;-.3209,-1.0491,-1.6243;-.3737,-1.4327,-2.5009;.1584,-2.7681,.395;-.6319,-3.2021,.7213;-.1514,-1.7872,-.9976;.3336,-2.039,1.026;-1.6199,.6994,.4844;-1.5979,.1694,-.3227;-.1786,2.8164,-.4391;.5833,2.2166,-.598;1.6598,.8232,-.6779;1.1176,.2023,-1.1913; -457.68051739 300.56449535 -758.24501274 -1229.54821855 471.30320581 -912.62508876 454.94457137 2.00601380 30.000035722065 30.000035722065 60.000071444129 -30.064619441571 -2.676486410690 -32.741105852261 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 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 -530.3932 -530.3245 -530.2755 -529.8991 -529.8376 -529.8340 -30.6645 -30.3167 -30.1675 -29.9389 -29.7872 -29.4850 -16.6533 -16.3162 -16.0861 -15.9117 -15.6248 -15.5125 -13.3172 -12.5388 -12.4903 -11.9895 -11.9155 -11.2594 -10.3066 -10.2097 -10.0494 -9.9029 -9.6461 -9.5070 2.5994 3.9509 3.9713 4.4027 5.6297 5.8252 7.5964 7.8234 8.2009 8.9711 9.0525 9.6238 22.0459 22.4537 23.3156 23.8478 24.4771 24.7252 24.7995 25.3636 25.5062 26.3463 26.3765 26.6976 27.6843 28.1122 28.3599 28.8366 29.2322 30.0554 30.6966 31.1595 31.6425 32.2615 32.9563 33.0505 33.8639 34.2171 35.2544 36.4771 37.4346 38.2118 45.4905 47.8992 48.1267 48.3105 48.5130 48.5230 48.5571 48.6362 48.7818 48.8283 48.8691 49.0722 49.2025 49.2638 49.3962 49.5802 50.1463 50.3861 52.2368 52.7975 53.7296 53.8509 54.4935 54.7275 66.5037 67.5774 68.1431 69.1871 69.6488 70.0670 73.1802 73.5961 74.4568 74.5191 74.7118 75.6820 685.9339 690.3544 691.0620 693.5119 694.1952 696.1912 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.890556 0.455832 0.425315 0.414363 0.453188 0.430186 -0.881837 0.424911 -0.860557 0.418356 0.451917 0.456547 -0.885338 0.435725 -0.867973 0.448811 -0.871280 0.442390 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8906 0.5442 0.5747 0.5856 0.5468 0.5698 8.8818 0.5751 8.8606 0.5816 0.5481 0.5435 8.8853 0.5643 8.8680 0.5512 8.8713 0.5576 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 -0.8906 0.4558 0.4253 0.4144 0.4532 0.4302 -0.8818 0.4249 -0.8606 0.4184 0.4519 0.4565 -0.8853 0.4357 -0.8680 0.4488 -0.8713 0.4424 1.6515 0.8203 0.8016 0.8089 0.8209 0.8206 1.6524 0.8016 1.6699 0.8054 0.8191 0.8123 1.6675 0.8144 1.6557 0.8231 1.6696 0.8208 1.6515 0.8203 0.8016 0.8089 0.8209 0.8206 1.6524 0.8016 1.6699 0.8054 0.8191 0.8123 1.6675 0.8144 1.6557 0.8231 1.6696 0.8208 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6162 0.7979 0.1377 0.1980 0.8083 0.6708 0.1508 0.7568 0.7991 0.6582 0.1043 0.8053 0.1593 0.6747 0.7539 0.6669 0.1549 0.7178 0 1 0 2 0 11 1 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 10 8 11 12 13 14 15 15 16 16 17 -0.006110950 -457.637913447697 -0.35108 0.03965 -0.31144 -0.65775 0.02853 -0.62922 0.83416 -0.10275 0.73141 1.01384 2.57697 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3754,-.438,1.771;-.4182,.0209,1.378;.3573,-.2793,2.7156;.1402,3.4897,.163;-1.2503,1.5676,.2077;1.6281,.4616,.2116;-.3216,-1.0496,-1.6251;-.3623,-1.4332,-2.5021;.1603,-2.77,.3938;-.6306,-3.2029,.7197;-.1454,-1.7854,-.9972;.3323,-2.037,1.0212;-1.6209,.7029,.4896;-1.6008,.1718,-.3165;-.1785,2.8176,-.4407;.5813,2.2154,-.6018;1.6557,.8215,-.683;1.109,.1995,-1.1912; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4398944291 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 3.310e-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 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3754,-.438,1.771;-.4182,.0209,1.378;.3573,-.2793,2.7156;.1402,3.4897,.163;-1.2503,1.5676,.2077;1.6281,.4616,.2116;-.3216,-1.0496,-1.6251;-.3623,-1.4332,-2.5021;.1603,-2.77,.3938;-.6306,-3.2029,.7197;-.1454,-1.7854,-.9972;.3323,-2.037,1.0212;-1.6209,.7029,.4896;-1.6008,.1718,-.3165;-.1785,2.8176,-.4407;.5813,2.2154,-.6018;1.6557,.8215,-.683;1.109,.1995,-1.1912; -457.68044358 300.43989443 -758.12033801 -1229.28510662 471.16476861 -912.62405583 454.94361225 2.00601576 30.000029285069 30.000029285069 60.000058570138 -30.064545108065 -2.676441329231 -32.740986437296 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 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 -530.3926 -530.3226 -530.2866 -529.9109 -529.8455 -529.8411 -30.6664 -30.3211 -30.1757 -29.9440 -29.7971 -29.4943 -16.6588 -16.3224 -16.0855 -15.9210 -15.6348 -15.5215 -13.3213 -12.5447 -12.4965 -11.9916 -11.9227 -11.2707 -10.3036 -10.2155 -10.0526 -9.9109 -9.6575 -9.5160 2.5908 3.9479 3.9697 4.4041 5.6082 5.8132 7.5971 7.8286 8.1890 8.9688 9.0562 9.6216 22.0587 22.4435 23.3112 23.8465 24.4803 24.7262 24.7998 25.3645 25.5006 26.3388 26.3783 26.6930 27.6690 28.0966 28.3469 28.8214 29.2082 30.0559 30.7159 31.1560 31.6563 32.2834 32.9438 33.0468 33.8526 34.2250 35.2276 36.4903 37.4459 38.2102 45.4868 47.8897 48.1200 48.3077 48.5074 48.5214 48.5538 48.6335 48.7727 48.8211 48.8617 49.0617 49.1943 49.2631 49.3888 49.5741 50.1284 50.3697 52.2079 52.7953 53.7247 53.8458 54.4780 54.7338 66.5325 67.5834 68.1684 69.2017 69.6454 70.0670 73.2455 73.5905 74.4685 74.5022 74.7014 75.6878 685.9318 690.3814 691.0354 693.5481 694.2159 696.1929 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.890890 0.455553 0.425508 0.414464 0.453151 0.429698 -0.881991 0.425282 -0.860789 0.418500 0.451849 0.456637 -0.884815 0.435753 -0.868007 0.448765 -0.871033 0.442364 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8909 0.5444 0.5745 0.5855 0.5468 0.5703 8.8820 0.5747 8.8608 0.5815 0.5482 0.5434 8.8848 0.5642 8.8680 0.5512 8.8710 0.5576 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 -0.8909 0.4556 0.4255 0.4145 0.4532 0.4297 -0.8820 0.4253 -0.8608 0.4185 0.4518 0.4566 -0.8848 0.4358 -0.8680 0.4488 -0.8710 0.4424 1.6506 0.8206 0.8014 0.8088 0.8210 0.8207 1.6526 0.8013 1.6699 0.8053 0.8193 0.8123 1.6681 0.8140 1.6557 0.8231 1.6696 0.8212 1.6506 0.8206 0.8014 0.8088 0.8210 0.8207 1.6526 0.8013 1.6699 0.8053 0.8193 0.8123 1.6681 0.8140 1.6557 0.8231 1.6696 0.8212 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6164 0.7978 0.1380 0.1980 0.8082 0.6707 0.1510 0.7580 0.7988 0.6579 0.1060 0.8052 0.1597 0.6744 0.7547 0.6668 0.1550 0.7165 0 1 0 2 0 11 1 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 10 8 11 12 13 14 15 15 16 16 17 -0.006108532 -457.637917527756 -0.33299 0.03498 -0.29801 -0.64920 0.02762 -0.62158 0.82971 -0.10358 0.72613 1.00122 2.54490 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3748,-.4386,1.772;-.4196,.0196,1.3808;.3552,-.284,2.7174;.1428,3.4906,.1599;-1.2504,1.57,.2092;1.6289,.4613,.2096;-.3187,-1.0496,-1.6254;-.3547,-1.432,-2.5026;.1618,-2.7683,.3934;-.6281,-3.2039,.7179;-.1464,-1.7863,-.9976;.3324,-2.0371,1.0234;-1.6206,.7055,.4927;-1.6062,.1752,-.3139;-.1782,2.8176,-.4411;.5812,2.2158,-.6048;1.6518,.8205,-.6855;1.1052,.1966,-1.1917; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4702936416 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 3.312e-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 0.010 sec Total time needed 0.014 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3748,-.4386,1.772;-.4196,.0196,1.3808;.3552,-.284,2.7174;.1428,3.4906,.1599;-1.2504,1.57,.2092;1.6289,.4613,.2096;-.3187,-1.0496,-1.6254;-.3547,-1.432,-2.5026;.1618,-2.7683,.3934;-.6281,-3.2039,.7179;-.1464,-1.7863,-.9976;.3324,-2.0371,1.0234;-1.6206,.7055,.4927;-1.6062,.1752,-.3139;-.1782,2.8176,-.4411;.5812,2.2158,-.6048;1.6518,.8205,-.6855;1.1052,.1966,-1.1917; -457.68043728 300.47029364 -758.15073092 -1229.35586395 471.20513302 -912.62676531 454.94632803 2.00600974 30.000027330408 30.000027330408 60.000054660817 -30.064969519504 -2.676504689937 -32.741474209440 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 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 -530.3886 -530.3208 -530.2787 -529.9095 -529.8344 -529.8322 -30.6644 -30.3187 -30.1724 -29.9402 -29.7890 -29.4886 -16.6528 -16.3180 -16.0854 -15.9180 -15.6303 -15.5165 -13.3187 -12.5432 -12.4945 -11.9862 -11.9176 -11.2618 -10.3010 -10.2094 -10.0497 -9.9083 -9.6510 -9.5066 2.5975 3.9537 3.9751 4.4081 5.6079 5.8081 7.6147 7.8339 8.1886 8.9758 9.0718 9.6292 22.0478 22.4393 23.3136 23.8479 24.4798 24.7320 24.8025 25.3728 25.5002 26.3323 26.3824 26.6954 27.6733 28.0962 28.3411 28.8339 29.2067 30.0743 30.7321 31.1672 31.6685 32.2802 32.9392 33.0523 33.8574 34.2286 35.2370 36.4821 37.4332 38.1930 45.4983 47.9022 48.1228 48.3103 48.5130 48.5258 48.5513 48.6371 48.7767 48.8269 48.8667 49.0693 49.1939 49.2654 49.3924 49.5796 50.1317 50.3659 52.1981 52.7811 53.7261 53.8472 54.4718 54.7369 66.5646 67.5884 68.1742 69.2272 69.6639 70.0688 73.2274 73.6258 74.4786 74.5176 74.7259 75.7003 685.9430 690.3879 691.0291 693.5700 694.2216 696.1868 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.890753 0.455812 0.425330 0.414446 0.453392 0.429706 -0.881902 0.425139 -0.860812 0.418386 0.451891 0.456610 -0.884717 0.435587 -0.868225 0.449044 -0.871611 0.442678 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8908 0.5442 0.5747 0.5856 0.5466 0.5703 8.8819 0.5749 8.8608 0.5816 0.5481 0.5434 8.8847 0.5644 8.8682 0.5510 8.8716 0.5573 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 -0.8908 0.4558 0.4253 0.4144 0.4534 0.4297 -0.8819 0.4251 -0.8608 0.4184 0.4519 0.4566 -0.8847 0.4356 -0.8682 0.4490 -0.8716 0.4427 1.6507 0.8203 0.8015 0.8089 0.8208 0.8205 1.6526 0.8014 1.6698 0.8054 0.8193 0.8124 1.6680 0.8138 1.6556 0.8228 1.6690 0.8212 1.6507 0.8203 0.8015 0.8089 0.8208 0.8205 1.6526 0.8014 1.6698 0.8054 0.8193 0.8124 1.6680 0.8138 1.6556 0.8228 1.6690 0.8212 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6167 0.7980 0.1384 0.1975 0.8082 0.6704 0.1510 0.7584 0.7989 0.6578 0.1071 0.8053 0.1598 0.6741 0.7556 0.6666 0.1550 0.7153 0 1 0 2 0 11 1 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 10 8 11 12 13 14 15 15 16 16 17 -0.006106369 -457.637925479306 -0.33420 0.03445 -0.29975 -0.65620 0.02887 -0.62732 0.82812 -0.10285 0.72527 1.00469 2.55372 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3727,-.4406,1.774;-.4219,.0182,1.3846;.3516,-.2908,2.72;.1453,3.492,.1548;-1.2483,1.5742,.2138;1.6297,.4624,.2055;-.3163,-1.0499,-1.6262;-.3426,-1.4316,-2.5044;.1636,-2.7661,.3926;-.6249,-3.2054,.7158;-.1445,-1.7866,-.9983;.3333,-2.0375,1.0262;-1.6212,.7107,.4974;-1.6127,.1817,-.31;-.1777,2.8176,-.4438;.5802,2.2133,-.6055;1.6486,.8176,-.691;1.096,.194,-1.1919; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4411937208 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 3.317e-02 Time for diagonalization 0.004 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 0.024 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3727,-.4406,1.774;-.4219,.0182,1.3846;.3516,-.2908,2.72;.1453,3.492,.1548;-1.2483,1.5742,.2138;1.6297,.4624,.2055;-.3163,-1.0499,-1.6262;-.3426,-1.4316,-2.5044;.1636,-2.7661,.3926;-.6249,-3.2054,.7158;-.1445,-1.7866,-.9983;.3333,-2.0375,1.0262;-1.6212,.7107,.4974;-1.6127,.1817,-.31;-.1777,2.8176,-.4438;.5802,2.2133,-.6055;1.6486,.8176,-.691;1.096,.194,-1.1919; -457.68040183 300.44119372 -758.12159555 -1229.30169122 471.18009567 -912.62758383 454.94718200 2.00600777 30.000023588225 30.000023588225 60.000047176450 -30.065052251160 -2.676521490343 -32.741573741503 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 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 -530.3884 -530.3183 -530.2759 -529.9130 -529.8349 -529.8273 -30.6633 -30.3180 -30.1711 -29.9372 -29.7859 -29.4868 -16.6471 -16.3148 -16.0856 -15.9191 -15.6305 -15.5161 -13.3174 -12.5426 -12.4953 -11.9845 -11.9128 -11.2612 -10.3020 -10.2044 -10.0449 -9.9062 -9.6503 -9.5071 2.5991 3.9549 3.9735 4.4079 5.6020 5.7953 7.6331 7.8371 8.1821 8.9823 9.0899 9.6308 22.0320 22.4321 23.3128 23.8462 24.4842 24.7340 24.7993 25.3813 25.4999 26.3211 26.3838 26.6912 27.6710 28.0919 28.3202 28.8456 29.1907 30.0882 30.7470 31.1757 31.6830 32.2774 32.9261 33.0550 33.8525 34.2346 35.2389 36.4874 37.4308 38.1815 45.5062 47.9125 48.1252 48.3104 48.5149 48.5278 48.5552 48.6411 48.7798 48.8306 48.8647 49.0734 49.1905 49.2670 49.3958 49.5807 50.1259 50.3576 52.1709 52.7589 53.7203 53.8423 54.4560 54.7531 66.6290 67.5815 68.1732 69.2500 69.6641 70.0633 73.2109 73.6714 74.4926 74.5311 74.7421 75.7009 685.9497 690.3940 691.0200 693.6182 694.2322 696.1781 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.890608 0.455907 0.425197 0.414436 0.453377 0.429422 -0.881863 0.425078 -0.860956 0.418320 0.452118 0.456671 -0.884431 0.435477 -0.868243 0.448976 -0.871885 0.443005 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8906 0.5441 0.5748 0.5856 0.5466 0.5706 8.8819 0.5749 8.8610 0.5817 0.5479 0.5433 8.8844 0.5645 8.8682 0.5510 8.8719 0.5570 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 -0.8906 0.4559 0.4252 0.4144 0.4534 0.4294 -0.8819 0.4251 -0.8610 0.4183 0.4521 0.4567 -0.8844 0.4355 -0.8682 0.4490 -0.8719 0.4430 1.6506 0.8202 0.8016 0.8089 0.8208 0.8204 1.6527 0.8014 1.6695 0.8054 0.8190 0.8123 1.6679 0.8134 1.6556 0.8230 1.6687 0.8214 1.6506 0.8202 0.8016 0.8089 0.8208 0.8204 1.6527 0.8014 1.6695 0.8054 0.8190 0.8123 1.6679 0.8134 1.6556 0.8230 1.6687 0.8214 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6173 0.7981 0.1387 0.1969 0.8083 0.6700 0.1515 0.7594 0.7990 0.6575 0.1090 0.8053 0.1599 0.6737 0.7568 0.6661 0.1556 0.7135 0 1 0 2 0 11 1 12 3 14 4 12 4 14 5 16 6 7 6 10 6 17 8 9 8 10 8 11 12 13 14 15 15 16 16 17 -0.006103273 -457.637928141342 -0.33153 0.03292 -0.29861 -0.66127 0.02919 -0.63208 0.83616 -0.10378 0.73238 1.01246 2.57347 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3727,-.4406,1.774;-.4219,.0182,1.3846;.3516,-.2908,2.72;.1453,3.492,.1548;-1.2483,1.5742,.2138;1.6297,.4624,.2055;-.3163,-1.0499,-1.6262;-.3426,-1.4316,-2.5044;.1636,-2.7661,.3926;-.6249,-3.2054,.7158;-.1445,-1.7866,-.9983;.3333,-2.0375,1.0262;-1.6212,.7107,.4974;-1.6127,.1817,-.31;-.1777,2.8176,-.4438;.5802,2.2133,-.6055;1.6486,.8176,-.691;1.096,.194,-1.1919; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4411937208 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 3.317e-02 Time for diagonalization 0.004 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 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:.3727,-.4406,1.774;-.4219,.0182,1.3846;.3516,-.2908,2.72;.1453,3.492,.1548;-1.2483,1.5742,.2138;1.6297,.4624,.2055;-.3163,-1.0499,-1.6262;-.3426,-1.4316,-2.5044;.1636,-2.7661,.3926;-.6249,-3.2054,.7158;-.1445,-1.7866,-.9983;.3333,-2.0375,1.0262;-1.6212,.7107,.4974;-1.6127,.1817,-.31;-.1777,2.8176,-.4438;.5802,2.2133,-.6055;1.6486,.8176,-.691;1.096,.194,-1.1919; 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