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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7451,-1.2997,-.2023;1.7872,-.3282,-.3772;1.8791,-1.7263,-1.05;-2.9325,-.1251,.159;-.5858,-1.911,.9208;.2802,-1.7108,.4876;1.7074,1.3211,-.6979;.7848,1.6552,-.5781;-.3696,-2.1216,1.8306;1.9821,1.6256,-1.5638;-2.1915,.1886,.6797;-1.6049,-.5981,.8041;-.7969,2.1693,-.4035;-1.3462,1.4329,-.0364;-.8647,2.8756,.2412; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3903751160 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 3.097e-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 0.013 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7451,-1.2997,-.2023;1.7872,-.3282,-.3772;1.8791,-1.7263,-1.05;-2.9325,-.1251,.159;-.5858,-1.911,.9208;.2802,-1.7108,.4876;1.7074,1.3211,-.6979;.7848,1.6552,-.5781;-.3696,-2.1216,1.8306;1.9821,1.6256,-1.5638;-2.1915,.1886,.6797;-1.6049,-.5981,.8041;-.7969,2.1693,-.4035;-1.3462,1.4329,-.0364;-.8647,2.8756,.2412; -381.39485844 207.39037512 -588.78523356 -938.76117574 349.97594218 -760.56533939 379.17048095 2.00586643 24.999996853899 24.999996853899 49.999993707798 -25.065621018707 -2.231514671219 -27.297135689926 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 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 -529.9225 -529.8865 -529.8826 -529.8772 -529.8673 -30.3491 -30.0364 -30.0205 -29.4980 -29.4733 -16.0486 -15.9229 -15.8672 -15.8385 -15.8150 -13.0471 -12.9477 -11.7519 -11.7060 -10.9513 -9.8701 -9.7812 -9.7481 -9.7248 -9.6428 3.2133 4.0482 4.1391 4.9363 4.9522 7.5417 8.8706 8.9395 10.3507 10.3941 22.7496 23.0545 23.5576 23.6445 24.1634 25.1000 25.5016 26.1461 26.2509 27.0007 27.2207 27.7741 27.8796 28.9646 29.2319 31.6262 31.9903 32.6324 33.1339 33.2567 33.4356 33.8242 34.1400 36.4978 36.5943 47.6565 47.8173 48.3838 48.4912 48.6682 48.8030 48.8748 48.8990 48.9607 49.0036 49.1722 49.1989 49.7396 49.7851 49.8747 52.5369 52.6592 53.6034 54.3746 54.4825 68.5679 69.3740 69.5443 69.5775 70.0894 74.8126 75.8931 76.0581 77.1019 77.2404 688.6316 688.7056 695.2125 695.4491 696.1559 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.875916 0.464740 0.414915 0.418379 -0.880132 0.461635 -0.880305 0.460728 0.419639 0.414895 -0.880984 0.461859 -0.879829 0.461981 0.418394 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8759 0.5353 0.5851 0.5816 8.8801 0.5384 8.8803 0.5393 0.5804 0.5851 8.8810 0.5381 8.8798 0.5380 0.5816 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 -0.8759 0.4647 0.4149 0.4184 -0.8801 0.4616 -0.8803 0.4607 0.4196 0.4149 -0.8810 0.4619 -0.8798 0.4620 0.4184 1.6535 0.8092 0.8078 0.8049 1.6509 0.8130 1.6439 0.8138 0.8037 0.8078 1.6487 0.8129 1.6508 0.8127 0.8046 1.6535 0.8092 0.8078 0.8049 1.6509 0.8130 1.6439 0.8138 0.8037 0.8078 1.6487 0.8129 1.6508 0.8127 0.8046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6453 0.8067 0.1702 0.1628 0.8051 0.6427 0.8043 0.1719 0.6420 0.8075 0.1715 0.6408 0.1708 0.6420 0.8053 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003976306 -381.362749268379 -0.13388 0.01672 -0.11716 0.03522 -0.02336 0.01186 -0.56316 0.08313 -0.48003 0.49426 1.25632 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7444,-1.2985,-.1999;1.7852,-.3278,-.3771;1.8802,-1.7264,-1.046;-2.9293,-.1244,.1578;-.5861,-1.9132,.9208;.2799,-1.7125,.488;1.7059,1.3228,-.6992;.7837,1.6573,-.577;-.3714,-2.1299,1.8294;1.9778,1.6237,-1.5667;-2.1893,.1887,.6799;-1.6017,-.5973,.8044;-.7978,2.1723,-.4048;-1.3449,1.4349,-.0365;-.8628,2.878,.2406; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3791682556 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 3.100e-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 0.010 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7444,-1.2985,-.1999;1.7852,-.3278,-.3771;1.8802,-1.7264,-1.046;-2.9293,-.1244,.1578;-.5861,-1.9132,.9208;.2799,-1.7125,.488;1.7059,1.3228,-.6992;.7837,1.6573,-.577;-.3714,-2.1299,1.8294;1.9778,1.6237,-1.5667;-2.1893,.1887,.6799;-1.6017,-.5973,.8044;-.7978,2.1723,-.4048;-1.3449,1.4349,-.0365;-.8628,2.878,.2406; -381.39484378 207.37916826 -588.77401204 -938.73620982 349.96219778 -760.56881178 379.17396800 2.00585714 24.999996539743 24.999996539743 49.999993079486 -25.066100533066 -2.231535938620 -27.297636471686 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 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 -529.9268 -529.8857 -529.8813 -529.8794 -529.8636 -30.3515 -30.0419 -30.0202 -29.5022 -29.4746 -16.0533 -15.9284 -15.8728 -15.8441 -15.8190 -13.0456 -12.9460 -11.7540 -11.7031 -10.9514 -9.8722 -9.7819 -9.7478 -9.7265 -9.6453 3.2143 4.0510 4.1396 4.9381 4.9559 7.5399 8.8695 8.9404 10.3483 10.3909 22.7480 23.0676 23.5637 23.6457 24.1703 25.0999 25.5013 26.1423 26.2497 26.9972 27.2310 27.7724 27.8705 28.9653 29.2311 31.6223 31.9935 32.6306 33.1315 33.2499 33.4291 33.8324 34.1387 36.4984 36.6044 47.6583 47.8179 48.3857 48.4926 48.6663 48.7999 48.8684 48.8968 48.9619 49.0010 49.1691 49.1948 49.7372 49.7860 49.8740 52.5402 52.6550 53.6027 54.3816 54.4793 68.5710 69.3814 69.5433 69.5787 70.1027 74.8171 75.8984 76.0621 77.0965 77.2266 688.6315 688.7030 695.2121 695.4465 696.1514 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.875915 0.464639 0.415020 0.418420 -0.880336 0.461701 -0.880296 0.460551 0.419730 0.414902 -0.881016 0.461887 -0.879692 0.461912 0.418492 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8759 0.5354 0.5850 0.5816 8.8803 0.5383 8.8803 0.5394 0.5803 0.5851 8.8810 0.5381 8.8797 0.5381 0.5815 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 -0.8759 0.4646 0.4150 0.4184 -0.8803 0.4617 -0.8803 0.4606 0.4197 0.4149 -0.8810 0.4619 -0.8797 0.4619 0.4185 1.6535 0.8094 0.8077 0.8048 1.6506 0.8129 1.6439 0.8140 0.8037 0.8078 1.6486 0.8129 1.6511 0.8128 0.8045 1.6535 0.8094 0.8077 0.8048 1.6506 0.8129 1.6439 0.8140 0.8037 0.8078 1.6486 0.8129 1.6511 0.8128 0.8045 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6455 0.8067 0.1702 0.1628 0.8050 0.6427 0.8042 0.1718 0.6420 0.8075 0.1717 0.6409 0.1708 0.6422 0.8052 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003976196 -381.362745374087 -0.13091 0.01616 -0.11475 0.02629 -0.02230 0.00399 -0.56347 0.08333 -0.48014 0.49368 1.25483 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7434,-1.2964,-.1948;1.7818,-.3259,-.3723;1.884,-1.7244,-1.0397;-2.9236,-.121,.1565;-.5865,-1.919,.9194;.2811,-1.7161,.4914;1.7025,1.3255,-.7032;.7811,1.6622,-.5809;-.3774,-2.1472,1.8265;1.9718,1.6185,-1.5741;-2.1831,.1882,.6799;-1.5987,-.5997,.8053;-.7986,2.178,-.4051;-1.3437,1.4406,-.0348;-.8602,2.8844,.2396; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3533817393 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 3.100e-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 0.007 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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7434,-1.2964,-.1948;1.7818,-.3259,-.3723;1.884,-1.7244,-1.0397;-2.9236,-.121,.1565;-.5865,-1.919,.9194;.2811,-1.7161,.4914;1.7025,1.3255,-.7032;.7811,1.6622,-.5809;-.3774,-2.1472,1.8265;1.9718,1.6185,-1.5741;-2.1831,.1882,.6799;-1.5987,-.5997,.8053;-.7986,2.178,-.4051;-1.3437,1.4406,-.0348;-.8602,2.8844,.2396; -381.39483143 207.35338174 -588.74821317 -938.68625953 349.93804636 -760.56979105 379.17495962 2.00585448 24.999995181020 24.999995181020 49.999990362039 -25.066367502850 -2.231538913111 -27.297906415961 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 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 -529.9253 -529.8806 -529.8801 -529.8744 -529.8566 -30.3497 -30.0435 -30.0157 -29.5014 -29.4730 -16.0522 -15.9292 -15.8767 -15.8516 -15.8202 -13.0393 -12.9417 -11.7526 -11.6967 -10.9455 -9.8708 -9.7796 -9.7455 -9.7258 -9.6436 3.2170 4.0536 4.1408 4.9393 4.9596 7.5440 8.8678 8.9459 10.3516 10.3965 22.7480 23.0904 23.5700 23.6511 24.1800 25.0979 25.5007 26.1405 26.2494 26.9915 27.2431 27.7698 27.8611 28.9570 29.2257 31.6289 31.9969 32.6225 33.1443 33.2444 33.4309 33.8437 34.1364 36.4950 36.6043 47.6575 47.8155 48.3940 48.5006 48.6671 48.8013 48.8645 48.8993 48.9696 49.0075 49.1702 49.1931 49.7357 49.7894 49.8762 52.5501 52.6633 53.6096 54.3914 54.4753 68.5679 69.3966 69.5504 69.5944 70.1195 74.8188 75.8882 76.0755 77.0996 77.2511 688.6359 688.7073 695.2056 695.4462 696.1522 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.875836 0.464639 0.415101 0.418367 -0.880660 0.461952 -0.880372 0.460523 0.419689 0.414709 -0.881124 0.462029 -0.879600 0.462011 0.418569 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8758 0.5354 0.5849 0.5816 8.8807 0.5380 8.8804 0.5395 0.5803 0.5853 8.8811 0.5380 8.8796 0.5380 0.5814 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 -0.8758 0.4646 0.4151 0.4184 -0.8807 0.4620 -0.8804 0.4605 0.4197 0.4147 -0.8811 0.4620 -0.8796 0.4620 0.4186 1.6536 0.8095 0.8076 0.8048 1.6501 0.8126 1.6437 0.8140 0.8038 0.8079 1.6484 0.8129 1.6513 0.8127 0.8045 1.6536 0.8095 0.8076 0.8048 1.6501 0.8126 1.6437 0.8140 0.8038 0.8079 1.6484 0.8129 1.6513 0.8127 0.8045 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6459 0.8066 0.1700 0.1625 0.8050 0.6425 0.8042 0.1716 0.6419 0.8076 0.1718 0.6410 0.1704 0.6424 0.8051 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003974244 -381.362747281631 -0.13236 0.01649 -0.11587 0.01547 -0.02124 -0.00577 -0.56181 0.08368 -0.47813 0.49200 1.25058 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7434,-1.2964,-.1948;1.7818,-.3259,-.3723;1.884,-1.7244,-1.0397;-2.9236,-.121,.1565;-.5865,-1.919,.9194;.2811,-1.7161,.4914;1.7025,1.3255,-.7032;.7811,1.6622,-.5809;-.3774,-2.1472,1.8265;1.9718,1.6185,-1.5741;-2.1831,.1882,.6799;-1.5987,-.5997,.8053;-.7986,2.178,-.4051;-1.3437,1.4406,-.0348;-.8602,2.8844,.2396; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 207.3533817393 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 3.100e-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 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.7434,-1.2964,-.1948;1.7818,-.3259,-.3723;1.884,-1.7244,-1.0397;-2.9236,-.121,.1565;-.5865,-1.919,.9194;.2811,-1.7161,.4914;1.7025,1.3255,-.7032;.7811,1.6622,-.5809;-.3774,-2.1472,1.8265;1.9718,1.6185,-1.5741;-2.1831,.1882,.6799;-1.5987,-.5997,.8053;-.7986,2.178,-.4051;-1.3437,1.4406,-.0348;-.8602,2.8844,.2396; -381.39483780 207.35338174 -588.74821954 -938.68653206 349.93831252 -760.57017486 379.17533706 2.00585349 24.999995181159 24.999995181159 49.999990362317 -25.066378836688 -2.231539321823 -27.297918158512 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 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 -529.9283 -529.8820 -529.8787 -529.8751 -529.8557 -30.3497 -30.0439 -30.0154 -29.5014 -29.4731 -16.0525 -15.9292 -15.8764 -15.8516 -15.8202 -13.0392 -12.9419 -11.7529 -11.6965 -10.9456 -9.8711 -9.7792 -9.7457 -9.7260 -9.6436 3.2170 4.0536 4.1408 4.9391 4.9595 7.5442 8.8678 8.9462 10.3517 10.3968 22.7481 23.0906 23.5701 23.6512 24.1800 25.0979 25.5005 26.1406 26.2493 26.9916 27.2432 27.7698 27.8611 28.9570 29.2255 31.6287 31.9971 32.6223 33.1445 33.2443 33.4310 33.8434 34.1364 36.4949 36.6041 47.6576 47.8154 48.3941 48.5006 48.6670 48.8013 48.8642 48.8996 48.9698 49.0076 49.1702 49.1931 49.7357 49.7894 49.8762 52.5502 52.6632 53.6096 54.3912 54.4755 68.5678 69.3965 69.5504 69.5946 70.1195 74.8188 75.8881 76.0757 77.0997 77.2513 688.6356 688.7067 695.2046 695.4463 696.1518 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.875881 0.464654 0.415119 0.418370 -0.880632 0.461948 -0.880356 0.460523 0.419679 0.414702 -0.881135 0.462032 -0.879629 0.462024 0.418581 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.8759 0.5353 0.5849 0.5816 8.8806 0.5381 8.8804 0.5395 0.5803 0.5853 8.8811 0.5380 8.8796 0.5380 0.5814 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 -0.8759 0.4647 0.4151 0.4184 -0.8806 0.4619 -0.8804 0.4605 0.4197 0.4147 -0.8811 0.4620 -0.8796 0.4620 0.4186 1.6535 0.8095 0.8076 0.8048 1.6501 0.8126 1.6437 0.8140 0.8038 0.8079 1.6483 0.8129 1.6512 0.8127 0.8045 1.6535 0.8095 0.8076 0.8048 1.6501 0.8126 1.6437 0.8140 0.8038 0.8079 1.6483 0.8129 1.6512 0.8127 0.8045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6459 0.8066 0.1700 0.1625 0.8050 0.6425 0.8042 0.1716 0.6419 0.8076 0.1718 0.6410 0.1704 0.6423 0.8051 0 1 0 2 0 5 1 6 3 10 4 5 4 8 4 11 6 7 6 9 7 12 10 11 10 13 12 13 12 14 -0.003974244 -381.362753645110 -0.13236 0.01648 -0.11588 0.01547 -0.02117 -0.00570 -0.56181 0.08366 -0.47814 0.49202 1.25061