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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.121,2.1305,.4824;.5356,1.7673,-.3592;.2829,3.0751,.4888;1.9213,-.7831,.8362;1.2785,1.0252,-1.5454;1.9391,.4813,-1.0775;-2.4758,-1.315,-.6679;-2.3911,-.6595,.0635;.6699,.3371,-1.8745;-2.7563,-2.1326,-.2544;2.3676,-1.0428,.0154;1.7232,-1.5806,-.4555;-.1298,-1.345,-1.9192;-.2701,-1.7132,-2.793;-1.0095,-1.3605,-1.4711;.8632,.1431,2.1736;1.311,.3764,2.9881;.7278,.9777,1.6791;-2.0314,.4255,1.3317;-1.3432,.0349,1.8829;-1.579,1.1887,.9413; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.3961816178 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 3.083e-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 0.012 sec Total time needed 0.018 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.121,2.1305,.4824;.5356,1.7673,-.3592;.2829,3.0751,.4888;1.9213,-.7831,.8362;1.2785,1.0252,-1.5454;1.9391,.4813,-1.0775;-2.4758,-1.315,-.6679;-2.3911,-.6595,.0635;.6699,.3371,-1.8745;-2.7563,-2.1326,-.2544;2.3676,-1.0428,.0154;1.7232,-1.5806,-.4555;-.1298,-1.345,-1.9192;-.2701,-1.7132,-2.793;-1.0095,-1.3605,-1.4711;.8632,.1431,2.1736;1.311,.3764,2.9881;.7278,.9777,1.6791;-2.0314,.4255,1.3317;-1.3432,.0349,1.8829;-1.579,1.1887,.9413; -533.96450259 387.39618162 -921.36068421 -1507.95767162 586.59698741 -1064.73303722 530.76853463 2.00602140 35.000007135314 35.000007135314 70.000014270628 -35.076971161135 -3.123588680474 -38.200559841609 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5120 -530.3917 -530.2103 -530.0872 -530.0188 -529.7712 -529.6191 -30.7050 -30.4013 -30.2658 -30.1302 -29.8039 -29.6663 -29.4223 -16.7413 -16.2409 -16.1728 -15.9592 -15.8792 -15.5243 -15.3925 -13.2732 -13.1319 -12.7584 -12.0567 -11.9326 -11.6965 -11.1357 -10.3260 -10.3012 -10.0840 -9.9536 -9.8164 -9.7323 -9.3486 2.6120 3.5664 4.0614 4.1676 5.3349 5.3851 6.4005 7.1702 7.5356 8.2188 8.4800 8.7739 9.8213 9.9628 22.1717 22.5002 23.0297 23.2528 23.8445 24.1639 24.5663 24.7456 25.2198 25.6578 25.8950 26.7355 26.8215 27.0263 27.4921 27.5957 28.1681 28.6383 28.9348 29.3745 30.3748 30.9745 31.2829 31.6788 31.9362 32.4167 32.7268 33.1945 33.9127 34.3704 34.9199 35.7072 36.2334 38.1022 38.2938 46.4236 46.8122 48.0265 48.1338 48.2893 48.4195 48.5370 48.5874 48.7065 48.7311 48.8259 48.8826 48.9384 49.0011 49.0352 49.3387 49.3877 49.5712 49.8104 50.4148 51.5990 52.2716 52.6262 53.5870 53.7981 54.0548 54.5045 54.8424 65.7976 66.5158 68.3443 68.8544 69.0171 69.8042 70.1226 72.9151 73.3932 73.7427 74.3810 75.0717 76.4477 76.6571 687.1696 688.0834 690.7713 692.5340 693.9469 695.2250 695.9474 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.896601 0.467673 0.428297 0.434639 -0.891146 0.441606 -0.874757 0.461592 0.446796 0.418190 -0.868743 0.424128 -0.889241 0.419844 0.459790 -0.871958 0.424447 0.448972 -0.866635 0.434026 0.449081 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8966 0.5323 0.5717 0.5654 8.8911 0.5584 8.8748 0.5384 0.5532 0.5818 8.8687 0.5759 8.8892 0.5802 0.5402 8.8720 0.5756 0.5510 8.8666 0.5660 0.5509 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8966 0.4677 0.4283 0.4346 -0.8911 0.4416 -0.8748 0.4616 0.4468 0.4182 -0.8687 0.4241 -0.8892 0.4198 0.4598 -0.8720 0.4244 0.4490 -0.8666 0.4340 0.4491 1.6558 0.8081 0.7991 0.8276 1.6705 0.8248 1.6554 0.8114 0.8203 0.8054 1.6549 0.8191 1.6418 0.8044 0.8153 1.6594 0.8019 0.8195 1.6791 0.8148 0.8106 1.6558 0.8081 0.7991 0.8276 1.6705 0.8248 1.6554 0.8114 0.8203 0.8054 1.6549 0.8191 1.6418 0.8044 0.8153 1.6594 0.8019 0.8195 1.6791 0.8148 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5924 0.7956 0.1429 0.2144 0.7245 0.1033 0.7058 0.7012 0.1231 0.6509 0.8049 0.1686 0.1610 0.1205 0.7759 0.8037 0.6452 0.8007 0.6690 0.7580 0.7239 0 1 0 2 0 17 1 4 3 10 3 15 4 5 4 8 5 10 6 7 6 9 6 14 7 18 8 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007143681 -533.913766812880 -0.18734 -0.09316 -0.28050 -0.02847 0.07358 0.04511 0.71040 -0.01704 0.69335 0.74930 1.90457 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1182,2.1297,.4802;.5416,1.7701,-.3584;.2797,3.0743,.4911;1.9212,-.7818,.8377;1.2783,1.0248,-1.5462;1.9389,.4812,-1.0776;-2.4766,-1.3139,-.6695;-2.3921,-.6586,.062;.6701,.3368,-1.8751;-2.7577,-2.1311,-.2559;2.3664,-1.0404,.0161;1.7231,-1.5812,-.453;-.1298,-1.3441,-1.9204;-.2739,-1.7103,-2.7934;-1.0051,-1.3677,-1.4646;.8591,.1429,2.1741;1.3112,.3761,2.9863;.7323,.9762,1.6745;-2.0297,.424,1.3315;-1.3412,.0339,1.8827;-1.5792,1.1893,.9433; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.4777650589 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 3.078e-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 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1182,2.1297,.4802;.5416,1.7701,-.3584;.2797,3.0743,.4911;1.9212,-.7818,.8377;1.2783,1.0248,-1.5462;1.9389,.4812,-1.0776;-2.4766,-1.3139,-.6695;-2.3921,-.6586,.062;.6701,.3368,-1.8751;-2.7577,-2.1311,-.2559;2.3664,-1.0404,.0161;1.7231,-1.5812,-.453;-.1298,-1.3441,-1.9204;-.2739,-1.7103,-2.7934;-1.0051,-1.3677,-1.4646;.8591,.1429,2.1741;1.3112,.3761,2.9863;.7323,.9762,1.6745;-2.0297,.424,1.3315;-1.3412,.0339,1.8827;-1.5792,1.1893,.9433; -533.96455428 387.47776506 -921.44231934 -1508.12315088 586.68083155 -1064.73539964 530.77084536 2.00601711 35.000008435648 35.000008435648 70.000016871295 -35.077250411720 -3.123647674993 -38.200898086713 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5230 -530.3919 -530.1965 -530.0839 -530.0081 -529.7647 -529.6291 -30.7068 -30.3972 -30.2667 -30.1256 -29.8028 -29.6685 -29.4247 -16.7427 -16.2377 -16.1695 -15.9596 -15.8715 -15.5329 -15.3914 -13.2703 -13.1276 -12.7622 -12.0577 -11.9251 -11.7048 -11.1316 -10.3222 -10.3098 -10.0742 -9.9466 -9.8151 -9.7322 -9.3535 2.6144 3.5711 4.0591 4.1735 5.3359 5.3952 6.4018 7.1837 7.5304 8.2166 8.4695 8.7767 9.8285 9.9689 22.1648 22.5075 23.0386 23.2584 23.8292 24.1688 24.5674 24.7400 25.2260 25.6633 25.8848 26.7360 26.8350 27.0349 27.4954 27.5993 28.1702 28.6524 28.9404 29.3818 30.3795 30.9837 31.2849 31.6716 31.9443 32.4225 32.7299 33.2137 33.9172 34.3377 34.9363 35.7127 36.2443 38.1058 38.2629 46.4291 46.8262 48.0433 48.1245 48.2869 48.4220 48.5391 48.5912 48.7106 48.7381 48.8224 48.8917 48.9377 48.9974 49.0354 49.3345 49.3835 49.5760 49.8106 50.4086 51.6081 52.2705 52.6171 53.5949 53.8006 54.0423 54.5088 54.8308 65.8141 66.5139 68.3512 68.8103 69.0193 69.8098 70.1392 72.9146 73.4140 73.7187 74.3829 75.0741 76.4670 76.6607 687.1632 688.0999 690.7612 692.5241 693.9502 695.2239 695.9575 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.896484 0.467779 0.428051 0.434389 -0.891353 0.441561 -0.874500 0.461671 0.447127 0.417934 -0.868551 0.424222 -0.889252 0.419976 0.459479 -0.871614 0.424486 0.448716 -0.867162 0.434237 0.449289 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8965 0.5322 0.5719 0.5656 8.8914 0.5584 8.8745 0.5383 0.5529 0.5821 8.8686 0.5758 8.8893 0.5800 0.5405 8.8716 0.5755 0.5513 8.8672 0.5658 0.5507 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8965 0.4678 0.4281 0.4344 -0.8914 0.4416 -0.8745 0.4617 0.4471 0.4179 -0.8686 0.4242 -0.8893 0.4200 0.4595 -0.8716 0.4245 0.4487 -0.8672 0.4342 0.4493 1.6559 0.8080 0.7993 0.8279 1.6703 0.8248 1.6559 0.8114 0.8201 0.8056 1.6550 0.8189 1.6417 0.8043 0.8157 1.6601 0.8019 0.8198 1.6787 0.8148 0.8104 1.6559 0.8080 0.7993 0.8279 1.6703 0.8248 1.6559 0.8114 0.8201 0.8056 1.6550 0.8189 1.6417 0.8043 0.8157 1.6601 0.8019 0.8198 1.6787 0.8148 0.8104 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5923 0.7958 0.1430 0.2144 0.7246 0.1035 0.7058 0.7011 0.1231 0.6510 0.8051 0.1689 0.1609 0.1204 0.7759 0.8035 0.6454 0.8006 0.6691 0.7576 0.7238 0 1 0 2 0 17 1 4 3 10 3 15 4 5 4 8 5 10 6 7 6 9 6 14 7 18 8 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007145805 -533.913770255858 -0.16906 -0.09489 -0.26395 -0.03236 0.07356 0.04120 0.72267 -0.01907 0.70359 0.75260 1.91297 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1198,2.1299,.481;.5364,1.7679,-.3599;.2813,3.0745,.4887;1.9213,-.7824,.8377;1.2785,1.0247,-1.5459;1.9391,.481,-1.0773;-2.4768,-1.3141,-.669;-2.3922,-.6586,.0623;.6703,.3366,-1.8747;-2.7579,-2.1311,-.255;2.367,-1.0403,.0163;1.7239,-1.5807,-.4537;-.1292,-1.3465,-1.9185;-.2721,-1.709,-2.7933;-1.0072,-1.3633,-1.4679;.8626,.1424,2.1733;1.3115,.376,2.9871;.7291,.9768,1.6774;-2.0301,.4244,1.3316;-1.3419,.0337,1.8828;-1.5785,1.1885,.9425; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.4593251685 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 3.082e-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 0.014 sec Total time needed 0.019 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1198,2.1299,.481;.5364,1.7679,-.3599;.2813,3.0745,.4887;1.9213,-.7824,.8377;1.2785,1.0247,-1.5459;1.9391,.481,-1.0773;-2.4768,-1.3141,-.669;-2.3922,-.6586,.0623;.6703,.3366,-1.8747;-2.7579,-2.1311,-.255;2.367,-1.0403,.0163;1.7239,-1.5807,-.4537;-.1292,-1.3465,-1.9185;-.2721,-1.709,-2.7933;-1.0072,-1.3633,-1.4679;.8626,.1424,2.1733;1.3115,.376,2.9871;.7291,.9768,1.6774;-2.0301,.4244,1.3316;-1.3419,.0337,1.8828;-1.5785,1.1885,.9425; -533.96454917 387.45932517 -921.42387434 -1508.08407947 586.66020513 -1064.73609696 530.77154779 2.00601577 35.000007268190 35.000007268190 70.000014536380 -35.077355522686 -3.123644189936 -38.200999712622 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5190 -530.3906 -530.2061 -530.0837 -530.0132 -529.7674 -529.6222 -30.7065 -30.4004 -30.2669 -30.1304 -29.8036 -29.6688 -29.4227 -16.7420 -16.2407 -16.1724 -15.9610 -15.8776 -15.5280 -15.3915 -13.2725 -13.1294 -12.7609 -12.0570 -11.9308 -11.6998 -11.1346 -10.3255 -10.3049 -10.0809 -9.9504 -9.8152 -9.7317 -9.3491 2.6135 3.5706 4.0603 4.1717 5.3398 5.3888 6.4014 7.1766 7.5354 8.2186 8.4792 8.7766 9.8254 9.9641 22.1676 22.5024 23.0324 23.2577 23.8396 24.1648 24.5666 24.7434 25.2221 25.6626 25.8918 26.7384 26.8254 27.0294 27.4946 27.5972 28.1718 28.6480 28.9386 29.3800 30.3846 30.9822 31.2822 31.6755 31.9363 32.4182 32.7308 33.2118 33.9127 34.3603 34.9275 35.7101 36.2344 38.1030 38.2826 46.4247 46.8192 48.0318 48.1300 48.2878 48.4199 48.5383 48.5858 48.7079 48.7331 48.8235 48.8850 48.9386 49.0007 49.0343 49.3386 49.3874 49.5734 49.8116 50.4127 51.6000 52.2740 52.6139 53.5901 53.7981 54.0521 54.5143 54.8387 65.8058 66.5138 68.3553 68.8386 69.0180 69.8133 70.1326 72.9122 73.3983 73.7403 74.3880 75.0789 76.4573 76.6607 687.1677 688.0908 690.7670 692.5377 693.9472 695.2243 695.9506 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.896522 0.467715 0.428211 0.434699 -0.891240 0.441705 -0.874651 0.461606 0.446718 0.418081 -0.868819 0.424241 -0.889238 0.419947 0.459617 -0.871817 0.424490 0.448909 -0.866900 0.434090 0.449160 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8965 0.5323 0.5718 0.5653 8.8912 0.5583 8.8747 0.5384 0.5533 0.5819 8.8688 0.5758 8.8892 0.5801 0.5404 8.8718 0.5755 0.5511 8.8669 0.5659 0.5508 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8965 0.4677 0.4282 0.4347 -0.8912 0.4417 -0.8747 0.4616 0.4467 0.4181 -0.8688 0.4242 -0.8892 0.4199 0.4596 -0.8718 0.4245 0.4489 -0.8669 0.4341 0.4492 1.6559 0.8081 0.7992 0.8276 1.6704 0.8247 1.6556 0.8114 0.8204 0.8055 1.6549 0.8189 1.6418 0.8043 0.8156 1.6598 0.8019 0.8196 1.6788 0.8148 0.8105 1.6559 0.8081 0.7992 0.8276 1.6704 0.8247 1.6556 0.8114 0.8204 0.8055 1.6549 0.8189 1.6418 0.8043 0.8156 1.6598 0.8019 0.8196 1.6788 0.8148 0.8105 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5924 0.7957 0.1429 0.2144 0.7243 0.1035 0.7056 0.7014 0.1233 0.6511 0.8050 0.1686 0.1608 0.1205 0.7759 0.8036 0.6455 0.8006 0.6690 0.7579 0.7238 0 1 0 2 0 17 1 4 3 10 3 15 4 5 4 8 5 10 6 7 6 9 6 14 7 18 8 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007145559 -533.913781481449 -0.18359 -0.09281 -0.27640 -0.02572 0.07311 0.04739 0.71499 -0.01742 0.69757 0.75183 1.91100 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1194,2.1296,.4806;.5368,1.7678,-.36;.2809,3.0743,.4887;1.9211,-.781,.8375;1.279,1.0245,-1.546;1.9387,.4807,-1.0763;-2.4773,-1.3137,-.669;-2.3922,-.6587,.0627;.6702,.3366,-1.874;-2.7591,-2.1308,-.2553;2.3678,-1.0403,.0169;1.7249,-1.5805,-.4534;-.1294,-1.3467,-1.9185;-.2726,-1.7086,-2.7938;-1.0075,-1.3634,-1.468;.862,.1424,2.1736;1.3121,.3763,2.9866;.7296,.9763,1.6766;-2.0301,.4244,1.332;-1.3416,.0329,1.8823;-1.578,1.188,.9421; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.4427302956 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 3.083e-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 0.004 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1194,2.1296,.4806;.5368,1.7678,-.36;.2809,3.0743,.4887;1.9211,-.781,.8375;1.279,1.0245,-1.546;1.9387,.4807,-1.0763;-2.4773,-1.3137,-.669;-2.3922,-.6587,.0627;.6702,.3366,-1.874;-2.7591,-2.1308,-.2553;2.3678,-1.0403,.0169;1.7249,-1.5805,-.4534;-.1294,-1.3467,-1.9185;-.2726,-1.7086,-2.7938;-1.0075,-1.3634,-1.468;.862,.1424,2.1736;1.3121,.3763,2.9866;.7296,.9763,1.6766;-2.0301,.4244,1.332;-1.3416,.0329,1.8823;-1.578,1.188,.9421; -533.96453200 387.44273030 -921.40726230 -1508.04731258 586.64005028 -1064.73498592 530.77045392 2.00601781 35.000007302868 35.000007302868 70.000014605735 -35.077254337845 -3.123627918784 -38.200882256628 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5235 -530.3946 -530.2048 -530.0851 -530.0133 -529.7700 -529.6255 -30.7093 -30.4010 -30.2698 -30.1302 -29.8052 -29.6701 -29.4256 -16.7454 -16.2425 -16.1731 -15.9602 -15.8774 -15.5313 -15.3938 -13.2741 -13.1300 -12.7636 -12.0598 -11.9310 -11.7027 -11.1378 -10.3278 -10.3086 -10.0806 -9.9507 -9.8162 -9.7337 -9.3536 2.6110 3.5684 4.0585 4.1696 5.3367 5.3892 6.3990 7.1774 7.5318 8.2172 8.4772 8.7742 9.8218 9.9601 22.1699 22.5022 23.0312 23.2564 23.8358 24.1633 24.5652 24.7403 25.2221 25.6612 25.8940 26.7351 26.8246 27.0279 27.4936 27.5975 28.1703 28.6455 28.9354 29.3784 30.3831 30.9783 31.2799 31.6720 31.9358 32.4169 32.7265 33.2097 33.9110 34.3587 34.9291 35.7051 36.2382 38.1079 38.2872 46.4215 46.8176 48.0305 48.1251 48.2876 48.4181 48.5371 48.5859 48.7069 48.7325 48.8235 48.8827 48.9361 48.9996 49.0339 49.3353 49.3833 49.5719 49.8072 50.4081 51.5980 52.2740 52.6114 53.5881 53.7975 54.0513 54.5142 54.8373 65.8077 66.5167 68.3532 68.8327 69.0147 69.8061 70.1263 72.9144 73.4019 73.7332 74.3852 75.0731 76.4485 76.6504 687.1629 688.0912 690.7686 692.5395 693.9504 695.2222 695.9498 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.896535 0.467669 0.428251 0.434656 -0.891187 0.441648 -0.874658 0.461557 0.446679 0.418089 -0.868747 0.424255 -0.889220 0.419959 0.459592 -0.871785 0.424551 0.448887 -0.866913 0.434099 0.449154 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8965 0.5323 0.5717 0.5653 8.8912 0.5584 8.8747 0.5384 0.5533 0.5819 8.8687 0.5757 8.8892 0.5800 0.5404 8.8718 0.5754 0.5511 8.8669 0.5659 0.5508 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8965 0.4677 0.4283 0.4347 -0.8912 0.4416 -0.8747 0.4616 0.4467 0.4181 -0.8687 0.4243 -0.8892 0.4200 0.4596 -0.8718 0.4246 0.4489 -0.8669 0.4341 0.4492 1.6559 0.8081 0.7992 0.8277 1.6704 0.8248 1.6556 0.8115 0.8205 0.8055 1.6550 0.8189 1.6418 0.8043 0.8156 1.6599 0.8019 0.8196 1.6788 0.8148 0.8106 1.6559 0.8081 0.7992 0.8277 1.6704 0.8248 1.6556 0.8115 0.8205 0.8055 1.6550 0.8189 1.6418 0.8043 0.8156 1.6599 0.8019 0.8196 1.6788 0.8148 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5924 0.7956 0.1429 0.2145 0.7242 0.1036 0.7055 0.7014 0.1234 0.6511 0.8050 0.1685 0.1609 0.1205 0.7760 0.8036 0.6456 0.8006 0.6691 0.7579 0.7238 0 1 0 2 0 17 1 4 3 10 3 15 4 5 4 8 5 10 6 7 6 9 6 14 7 18 8 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007145898 -533.913761661267 -0.18282 -0.09227 -0.27510 -0.02564 0.07304 0.04739 0.71275 -0.01689 0.69587 0.74977 1.90576 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1191,2.1295,.4805;.5369,1.7676,-.3599;.2804,3.0741,.4886;1.922,-.781,.838;1.2791,1.0245,-1.5458;1.9391,.4806,-1.0766;-2.4779,-1.3136,-.6694;-2.3926,-.6584,.0621;.6706,.3364,-1.8743;-2.7598,-2.1304,-.2554;2.368,-1.0392,.0167;1.7256,-1.5807,-.4528;-.1297,-1.3463,-1.9187;-.2731,-1.7087,-2.7939;-1.0075,-1.3641,-1.4676;.8634,.1423,2.1729;1.3119,.3762,2.9868;.7292,.9766,1.6771;-2.03,.4241,1.3317;-1.3421,.0328,1.8826;-1.5779,1.1881,.9426; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.4465716920 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 3.082e-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 0.010 sec Total time needed 0.016 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.1191,2.1295,.4805;.5369,1.7676,-.3599;.2804,3.0741,.4886;1.922,-.781,.838;1.2791,1.0245,-1.5458;1.9391,.4806,-1.0766;-2.4779,-1.3136,-.6694;-2.3926,-.6584,.0621;.6706,.3364,-1.8743;-2.7598,-2.1304,-.2554;2.368,-1.0392,.0167;1.7256,-1.5807,-.4528;-.1297,-1.3463,-1.9187;-.2731,-1.7087,-2.7939;-1.0075,-1.3641,-1.4676;.8634,.1423,2.1729;1.3119,.3762,2.9868;.7292,.9766,1.6771;-2.03,.4241,1.3317;-1.3421,.0328,1.8826;-1.5779,1.1881,.9426; -533.96455952 387.44657169 -921.41113121 -1508.05934613 586.64821492 -1064.73544900 530.77088948 2.00601704 35.000007314999 35.000007314999 70.000014629998 -35.077214086949 -3.123635824696 -38.200849911645 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5199 -530.3904 -530.2073 -530.0823 -530.0141 -529.7658 -529.6251 -30.7070 -30.3997 -30.2664 -30.1291 -29.8027 -29.6677 -29.4214 -16.7427 -16.2394 -16.1699 -15.9578 -15.8784 -15.5293 -15.3884 -13.2724 -13.1279 -12.7616 -12.0571 -11.9304 -11.7002 -11.1346 -10.3253 -10.3059 -10.0796 -9.9493 -9.8149 -9.7299 -9.3499 2.6130 3.5696 4.0597 4.1707 5.3378 5.3875 6.4025 7.1776 7.5352 8.2207 8.4798 8.7791 9.8257 9.9638 22.1684 22.5019 23.0334 23.2582 23.8369 24.1656 24.5662 24.7435 25.2222 25.6597 25.8927 26.7370 26.8226 27.0282 27.4948 27.5981 28.1725 28.6518 28.9379 29.3834 30.3890 30.9835 31.2808 31.6743 31.9368 32.4186 32.7329 33.2121 33.9111 34.3582 34.9274 35.7097 36.2331 38.1060 38.2856 46.4246 46.8201 48.0329 48.1295 48.2891 48.4207 48.5393 48.5850 48.7083 48.7338 48.8253 48.8855 48.9386 49.0008 49.0354 49.3373 49.3870 49.5739 49.8120 50.4100 51.5964 52.2765 52.6123 53.5902 53.8000 54.0543 54.5159 54.8388 65.8084 66.5200 68.3628 68.8378 69.0162 69.8046 70.1273 72.9143 73.4004 73.7415 74.3881 75.0776 76.4514 76.6596 687.1663 688.0905 690.7685 692.5418 693.9488 695.2228 695.9558 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.896536 0.467695 0.428228 0.434726 -0.891258 0.441681 -0.874624 0.461556 0.446694 0.418048 -0.868755 0.424244 -0.889212 0.419941 0.459567 -0.871776 0.424527 0.448890 -0.866908 0.434069 0.449204 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8965 0.5323 0.5718 0.5653 8.8913 0.5583 8.8746 0.5384 0.5533 0.5820 8.8688 0.5758 8.8892 0.5801 0.5404 8.8718 0.5755 0.5511 8.8669 0.5659 0.5508 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8965 0.4677 0.4282 0.4347 -0.8913 0.4417 -0.8746 0.4616 0.4467 0.4180 -0.8688 0.4242 -0.8892 0.4199 0.4596 -0.8718 0.4245 0.4489 -0.8669 0.4341 0.4492 1.6559 0.8081 0.7992 0.8276 1.6704 0.8248 1.6557 0.8115 0.8205 0.8055 1.6550 0.8188 1.6417 0.8043 0.8156 1.6599 0.8019 0.8196 1.6788 0.8148 0.8105 1.6559 0.8081 0.7992 0.8276 1.6704 0.8248 1.6557 0.8115 0.8205 0.8055 1.6550 0.8188 1.6417 0.8043 0.8156 1.6599 0.8019 0.8196 1.6788 0.8148 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5923 0.7957 0.1429 0.2145 0.7241 0.1037 0.7054 0.7014 0.1235 0.6511 0.8050 0.1685 0.1609 0.1205 0.7760 0.8036 0.6456 0.8006 0.6690 0.7580 0.7237 0 1 0 2 0 17 1 4 3 10 3 15 4 5 4 8 5 10 6 7 6 9 6 14 7 18 8 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007145253 -533.913789030337 -0.18392 -0.09205 -0.27596 -0.02779 0.07322 0.04543 0.71728 -0.01687 0.70040 0.75418 1.91697 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.119,2.1293,.4807;.5361,1.7673,-.36;.2801,3.074,.4884;1.922,-.7811,.8386;1.2788,1.0241,-1.5453;1.9397,.4804,-1.077;-2.4784,-1.3135,-.6695;-2.3934,-.6582,.062;.6711,.3358,-1.8747;-2.7596,-2.1305,-.2554;2.3682,-1.0388,.0173;1.7256,-1.5797,-.4529;-.1298,-1.3471,-1.9181;-.2725,-1.7083,-2.7936;-1.0083,-1.3629,-1.4686;.8626,.1423,2.1731;1.3127,.3758,2.9863;.7302,.9765,1.6767;-2.0297,.4238,1.3317;-1.3416,.0329,1.8828;-1.5781,1.1881,.9427; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.4628135163 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 3.082e-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 0.014 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.119,2.1293,.4807;.5361,1.7673,-.36;.2801,3.074,.4884;1.922,-.7811,.8386;1.2788,1.0241,-1.5453;1.9397,.4804,-1.077;-2.4784,-1.3135,-.6695;-2.3934,-.6582,.062;.6711,.3358,-1.8747;-2.7596,-2.1305,-.2554;2.3682,-1.0388,.0173;1.7256,-1.5797,-.4529;-.1298,-1.3471,-1.9181;-.2725,-1.7083,-2.7936;-1.0083,-1.3629,-1.4686;.8626,.1423,2.1731;1.3127,.3758,2.9863;.7302,.9765,1.6767;-2.0297,.4238,1.3317;-1.3416,.0329,1.8828;-1.5781,1.1881,.9427; -533.96457009 387.46281352 -921.42738361 -1508.09245254 586.66506893 -1064.73628442 530.77171433 2.00601550 35.000007140836 35.000007140836 70.000014281671 -35.077311929236 -3.123650274288 -38.200962203524 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5202 -530.3909 -530.2020 -530.0832 -530.0155 -529.7691 -529.6232 -30.7066 -30.3985 -30.2669 -30.1290 -29.8030 -29.6695 -29.4233 -16.7424 -16.2397 -16.1705 -15.9591 -15.8747 -15.5300 -15.3928 -13.2724 -13.1282 -12.7615 -12.0571 -11.9298 -11.7015 -11.1352 -10.3246 -10.3058 -10.0794 -9.9494 -9.8134 -9.7333 -9.3499 2.6145 3.5703 4.0605 4.1719 5.3387 5.3910 6.4009 7.1799 7.5344 8.2186 8.4799 8.7766 9.8258 9.9626 22.1658 22.5034 23.0316 23.2585 23.8377 24.1657 24.5685 24.7414 25.2224 25.6624 25.8924 26.7372 26.8260 27.0291 27.4943 27.5994 28.1713 28.6515 28.9376 29.3833 30.3901 30.9833 31.2815 31.6752 31.9349 32.4189 32.7314 33.2133 33.9112 34.3593 34.9261 35.7117 36.2371 38.1001 38.2790 46.4251 46.8212 48.0330 48.1282 48.2864 48.4206 48.5397 48.5866 48.7094 48.7346 48.8251 48.8860 48.9383 49.0008 49.0342 49.3375 49.3877 49.5733 49.8114 50.4102 51.5973 52.2758 52.6096 53.5906 53.7988 54.0509 54.5161 54.8364 65.8110 66.5157 68.3594 68.8333 69.0142 69.8108 70.1317 72.9149 73.3956 73.7387 74.3885 75.0790 76.4512 76.6606 687.1659 688.0927 690.7662 692.5418 693.9467 695.2207 695.9505 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.896515 0.467730 0.428207 0.434732 -0.891275 0.441721 -0.874658 0.461593 0.446667 0.418056 -0.868793 0.424254 -0.889214 0.419901 0.459610 -0.871750 0.424507 0.448914 -0.866978 0.434101 0.449190 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8965 0.5323 0.5718 0.5653 8.8913 0.5583 8.8747 0.5384 0.5533 0.5819 8.8688 0.5757 8.8892 0.5801 0.5404 8.8718 0.5755 0.5511 8.8670 0.5659 0.5508 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8965 0.4677 0.4282 0.4347 -0.8913 0.4417 -0.8747 0.4616 0.4467 0.4181 -0.8688 0.4243 -0.8892 0.4199 0.4596 -0.8718 0.4245 0.4489 -0.8670 0.4341 0.4492 1.6559 0.8081 0.7992 0.8276 1.6703 0.8247 1.6556 0.8114 0.8205 0.8055 1.6550 0.8188 1.6417 0.8044 0.8156 1.6599 0.8019 0.8196 1.6787 0.8148 0.8105 1.6559 0.8081 0.7992 0.8276 1.6703 0.8247 1.6556 0.8114 0.8205 0.8055 1.6550 0.8188 1.6417 0.8044 0.8156 1.6599 0.8019 0.8196 1.6787 0.8148 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5923 0.7957 0.1429 0.2144 0.7241 0.1037 0.7054 0.7014 0.1235 0.6511 0.8050 0.1685 0.1608 0.1204 0.7760 0.8036 0.6456 0.8006 0.6690 0.7579 0.7237 0 1 0 2 0 17 1 4 3 10 3 15 4 5 4 8 5 10 6 7 6 9 6 14 7 18 8 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007145538 -533.913790254755 -0.18097 -0.09205 -0.27301 -0.02505 0.07319 0.04814 0.71199 -0.01654 0.69546 0.74868 1.90298 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.119,2.1293,.4807;.5361,1.7673,-.36;.2801,3.074,.4884;1.922,-.7811,.8386;1.2788,1.0241,-1.5453;1.9397,.4804,-1.077;-2.4784,-1.3135,-.6695;-2.3934,-.6582,.062;.6711,.3358,-1.8747;-2.7596,-2.1305,-.2554;2.3682,-1.0388,.0173;1.7256,-1.5797,-.4529;-.1298,-1.3471,-1.9181;-.2725,-1.7083,-2.7936;-1.0083,-1.3629,-1.4686;.8626,.1423,2.1731;1.3127,.3758,2.9863;.7302,.9765,1.6767;-2.0297,.4238,1.3317;-1.3416,.0329,1.8828;-1.5781,1.1881,.9427; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 387.4628135163 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 3.082e-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 0.005 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.119,2.1293,.4807;.5361,1.7673,-.36;.2801,3.074,.4884;1.922,-.7811,.8386;1.2788,1.0241,-1.5453;1.9397,.4804,-1.077;-2.4784,-1.3135,-.6695;-2.3934,-.6582,.062;.6711,.3358,-1.8747;-2.7596,-2.1305,-.2554;2.3682,-1.0388,.0173;1.7256,-1.5797,-.4529;-.1298,-1.3471,-1.9181;-.2725,-1.7083,-2.7936;-1.0083,-1.3629,-1.4686;.8626,.1423,2.1731;1.3127,.3758,2.9863;.7302,.9765,1.6767;-2.0297,.4238,1.3317;-1.3416,.0329,1.8828;-1.5781,1.1881,.9427; -533.96455587 387.46281352 -921.42736939 -1508.09217832 586.66480893 -1064.73598580 530.77142992 2.00601601 35.000007141758 35.000007141758 70.000014283515 -35.077340073829 -3.123651006256 -38.200991080086 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.5200 -530.3908 -530.2034 -530.0807 -530.0132 -529.7676 -529.6253 -30.7069 -30.3985 -30.2669 -30.1289 -29.8029 -29.6691 -29.4231 -16.7428 -16.2397 -16.1702 -15.9586 -15.8756 -15.5304 -15.3917 -13.2725 -13.1277 -12.7619 -12.0566 -11.9299 -11.7019 -11.1349 -10.3249 -10.3061 -10.0793 -9.9489 -9.8130 -9.7327 -9.3502 2.6141 3.5705 4.0603 4.1719 5.3387 5.3904 6.4011 7.1794 7.5344 8.2187 8.4797 8.7770 9.8259 9.9629 22.1657 22.5031 23.0321 23.2586 23.8376 24.1655 24.5681 24.7415 25.2224 25.6623 25.8923 26.7370 26.8256 27.0290 27.4941 27.5991 28.1718 28.6514 28.9382 29.3831 30.3897 30.9832 31.2816 31.6751 31.9349 32.4187 32.7321 33.2137 33.9115 34.3593 34.9263 35.7115 36.2367 38.1005 38.2789 46.4250 46.8210 48.0331 48.1278 48.2862 48.4210 48.5398 48.5864 48.7093 48.7344 48.8255 48.8858 48.9383 49.0009 49.0344 49.3372 49.3881 49.5735 49.8120 50.4100 51.5969 52.2758 52.6099 53.5904 53.7989 54.0507 54.5167 54.8363 65.8102 66.5162 68.3596 68.8329 69.0145 69.8111 70.1318 72.9142 73.3956 73.7383 74.3889 75.0793 76.4516 76.6605 687.1661 688.0932 690.7666 692.5408 693.9469 695.2224 695.9512 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.896511 0.467747 0.428203 0.434733 -0.891292 0.441733 -0.874649 0.461600 0.446650 0.418050 -0.868819 0.424267 -0.889192 0.419890 0.459604 -0.871740 0.424503 0.448918 -0.867009 0.434125 0.449189 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8965 0.5323 0.5718 0.5653 8.8913 0.5583 8.8746 0.5384 0.5533 0.5820 8.8688 0.5757 8.8892 0.5801 0.5404 8.8717 0.5755 0.5511 8.8670 0.5659 0.5508 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8965 0.4677 0.4282 0.4347 -0.8913 0.4417 -0.8746 0.4616 0.4467 0.4180 -0.8688 0.4243 -0.8892 0.4199 0.4596 -0.8717 0.4245 0.4489 -0.8670 0.4341 0.4492 1.6559 0.8080 0.7992 0.8276 1.6703 0.8247 1.6556 0.8114 0.8205 0.8055 1.6550 0.8188 1.6417 0.8044 0.8156 1.6599 0.8019 0.8196 1.6787 0.8148 0.8105 1.6559 0.8080 0.7992 0.8276 1.6703 0.8247 1.6556 0.8114 0.8205 0.8055 1.6550 0.8188 1.6417 0.8044 0.8156 1.6599 0.8019 0.8196 1.6787 0.8148 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5923 0.7957 0.1429 0.2144 0.7241 0.1037 0.7054 0.7014 0.1235 0.6511 0.8050 0.1685 0.1608 0.1205 0.7760 0.8036 0.6456 0.8006 0.6690 0.7579 0.7237 0 1 0 2 0 17 1 4 3 10 3 15 4 5 4 8 5 10 6 7 6 9 6 14 7 18 8 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 -0.007145538 -533.913776035249 -0.18097 -0.09213 -0.27310 -0.02505 0.07307 0.04803 0.71199 -0.01628 0.69572 0.74894 1.90366