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:-.736,.702,-1.7416;-.3546,1.2561,-1.0425;-1.691,.6825,-1.5282;2.6946,-.0838,.6382;-1.5678,-.4295,1.417;-1.127,-1.1125,.8958;-3.224,.3966,-.6039;-2.7805,.0689,.2075;-.9531,.3218,1.3773;-3.7413,1.1559,-.3321;2.7362,.8757,.8778;3.3033,1.2763,.2161;-.0332,-1.6656,-.8515;-.3474,-2.3417,-1.4544;-.2642,-.7874,-1.2706;2.4699,-1.6609,.1207;1.5847,-1.7115,-.3071;2.4283,-2.2621,.8659;.2354,1.7055,.7582;1.1853,1.4275,.8321;.1733,2.5617,1.1846; 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 386.4827876473 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 3.101e-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:-.736,.702,-1.7416;-.3546,1.2561,-1.0425;-1.691,.6825,-1.5282;2.6946,-.0838,.6382;-1.5678,-.4295,1.417;-1.127,-1.1125,.8958;-3.224,.3966,-.6039;-2.7805,.0689,.2075;-.9531,.3218,1.3773;-3.7413,1.1559,-.3321;2.7362,.8757,.8778;3.3033,1.2763,.2161;-.0332,-1.6656,-.8515;-.3474,-2.3417,-1.4544;-.2642,-.7874,-1.2706;2.4699,-1.6609,.1207;1.5847,-1.7115,-.3071;2.4283,-2.2621,.8659;.2354,1.7055,.7582;1.1853,1.4275,.8321;.1733,2.5617,1.1846; -533.96681320 386.48278765 -920.44960084 -1506.12743507 585.67783423 -1064.74159200 530.77477881 2.00601391 34.999967312519 34.999967312519 69.999934625038 -35.079034919719 -3.125270117411 -38.204305037130 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 -530.4053 -530.4017 -530.2229 -530.2076 -529.8180 -529.7882 -529.7452 -30.6768 -30.4353 -30.2885 -29.9669 -29.8470 -29.7021 -29.4323 -16.4882 -16.3603 -16.1631 -16.1272 -15.9054 -15.5980 -15.4739 -13.3809 -13.3221 -12.2811 -12.1268 -11.9455 -11.7320 -11.1757 -10.3198 -10.2572 -10.1073 -9.9900 -9.7868 -9.5731 -9.4939 2.6358 3.7303 3.8110 4.3237 4.6598 5.7627 6.2260 7.6990 7.7613 8.4198 8.9409 9.1545 9.7522 9.9847 21.9148 22.5996 22.7818 23.5623 23.8579 24.2739 24.7335 24.9484 25.3927 25.5672 25.8566 26.2167 26.8446 27.2407 27.4673 27.5933 27.9184 28.5149 29.3497 29.5657 30.0271 30.9647 31.5349 31.9570 32.1400 32.5839 32.9735 33.4857 33.5969 34.2001 34.7408 35.7112 36.9280 37.1157 38.3456 46.6442 47.4980 48.0137 48.0606 48.2621 48.3941 48.5378 48.5844 48.6014 48.6277 48.8128 48.8442 48.9076 49.0402 49.1621 49.3870 49.4046 49.4861 49.6079 50.3952 50.9950 52.4242 52.6904 53.3313 53.6225 54.2112 54.6150 55.1194 66.9868 68.2016 68.6567 68.9745 69.2590 69.7226 70.0115 73.8056 74.0301 74.4524 74.6684 75.4138 76.1330 76.6656 687.3166 688.0939 691.6682 692.9008 694.6631 695.4474 696.4794 -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 -0.891280 0.438914 0.447603 0.462167 -0.875050 0.430171 -0.868366 0.443810 0.438417 0.413563 -0.876023 0.421366 -0.892234 0.429754 0.462384 -0.871614 0.462320 0.421392 -0.887734 0.465627 0.424813 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 8.8913 0.5611 0.5524 0.5378 8.8751 0.5698 8.8684 0.5562 0.5616 0.5864 8.8760 0.5786 8.8922 0.5702 0.5376 8.8716 0.5377 0.5786 8.8877 0.5344 0.5752 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 -0.8913 0.4389 0.4476 0.4622 -0.8751 0.4302 -0.8684 0.4438 0.4384 0.4136 -0.8760 0.4214 -0.8922 0.4298 0.4624 -0.8716 0.4623 0.4214 -0.8877 0.4656 0.4248 1.6662 0.8220 0.8237 0.8116 1.6642 0.8227 1.6499 0.8284 0.8253 0.8096 1.6587 0.8026 1.6604 0.7974 0.8156 1.6632 0.8096 0.8023 1.6623 0.8094 0.8009 1.6662 0.8220 0.8237 0.8116 1.6642 0.8227 1.6499 0.8284 0.8253 0.8096 1.6587 0.8026 1.6604 0.7974 0.8156 1.6632 0.8096 0.8023 1.6623 0.8094 0.8009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7236 0.6858 0.2083 0.1382 0.6416 0.1708 0.7510 0.1545 0.7186 0.6726 0.8093 0.1054 0.8029 0.1815 0.7947 0.6040 0.1500 0.6582 0.8028 0.6257 0.7986 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007234760 -533.916153750473 0.29092 0.11758 0.40850 0.50296 -0.10994 0.39302 0.27399 -0.04194 0.23204 0.61252 1.55690 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:-.7365,.7014,-1.7416;-.3565,1.257,-1.043;-1.6917,.681,-1.528;2.696,-.0836,.6344;-1.5714,-.4275,1.4153;-1.1304,-1.1111,.8951;-3.2273,.395,-.6042;-2.7846,.0667,.2075;-.9549,.3224,1.3768;-3.7419,1.1559,-.3331;2.7362,.8744,.8772;3.3066,1.2771,.22;-.0338,-1.6644,-.851;-.3447,-2.3413,-1.4547;-.2659,-.7865,-1.2711;2.47,-1.661,.1205;1.5828,-1.7149,-.3015;2.4374,-2.2663,.8633;.2381,1.7079,.7597;1.1883,1.4301,.8305;.1753,2.5634,1.187; 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 386.3965134216 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 3.092e-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 0.011 sec Total time needed 0.017 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:-.7365,.7014,-1.7416;-.3565,1.257,-1.043;-1.6917,.681,-1.528;2.696,-.0836,.6344;-1.5714,-.4275,1.4153;-1.1304,-1.1111,.8951;-3.2273,.395,-.6042;-2.7846,.0667,.2075;-.9549,.3224,1.3768;-3.7419,1.1559,-.3331;2.7362,.8744,.8772;3.3066,1.2771,.22;-.0338,-1.6644,-.851;-.3447,-2.3413,-1.4547;-.2659,-.7865,-1.2711;2.47,-1.661,.1205;1.5828,-1.7149,-.3015;2.4374,-2.2663,.8633;.2381,1.7079,.7597;1.1883,1.4301,.8305;.1753,2.5634,1.187; -533.96677665 386.39651342 -920.36329007 -1505.96225877 585.59896870 -1064.74328545 530.77650881 2.00601057 34.999965990560 34.999965990560 69.999931981120 -35.079292028045 -3.125266099585 -38.204558127630 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 -530.3994 -530.3889 -530.2205 -530.2028 -529.8119 -529.7901 -529.7520 -30.6728 -30.4285 -30.2856 -29.9643 -29.8459 -29.7027 -29.4326 -16.4843 -16.3532 -16.1657 -16.1308 -15.9026 -15.5931 -15.4727 -13.3744 -13.3156 -12.2780 -12.1251 -11.9454 -11.7284 -11.1741 -10.3119 -10.2502 -10.1046 -9.9909 -9.7876 -9.5757 -9.4902 2.6412 3.7350 3.8122 4.3287 4.6592 5.7623 6.2202 7.7033 7.7647 8.4196 8.9468 9.1544 9.7632 10.0006 21.9160 22.6016 22.7997 23.5646 23.8665 24.2841 24.7323 24.9484 25.3887 25.5591 25.8607 26.2184 26.8493 27.2465 27.4583 27.5962 27.9155 28.5118 29.3433 29.5600 30.0350 30.9618 31.5155 31.9545 32.1543 32.5861 32.9727 33.4938 33.6113 34.2110 34.7469 35.6965 36.9194 37.1089 38.3288 46.6525 47.4955 48.0113 48.0695 48.2693 48.4004 48.5412 48.5880 48.6083 48.6385 48.8153 48.8451 48.9075 49.0408 49.1604 49.3893 49.4015 49.4926 49.6072 50.4014 50.9980 52.4252 52.7106 53.3389 53.6288 54.2155 54.6114 55.1211 66.9691 68.1820 68.6786 69.0217 69.2716 69.7387 70.0295 73.8047 74.0177 74.4491 74.6582 75.4289 76.1791 76.7296 687.3264 688.1014 691.6624 692.9008 694.6712 695.4693 696.4789 -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 -0.890958 0.438903 0.447500 0.462467 -0.874928 0.430300 -0.868434 0.443950 0.438405 0.413493 -0.876091 0.421298 -0.892341 0.429570 0.462535 -0.871831 0.462409 0.421347 -0.887985 0.465746 0.424644 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 8.8910 0.5611 0.5525 0.5375 8.8749 0.5697 8.8684 0.5561 0.5616 0.5865 8.8761 0.5787 8.8923 0.5704 0.5375 8.8718 0.5376 0.5787 8.8880 0.5343 0.5754 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 -0.8910 0.4389 0.4475 0.4625 -0.8749 0.4303 -0.8684 0.4439 0.4384 0.4135 -0.8761 0.4213 -0.8923 0.4296 0.4625 -0.8718 0.4624 0.4213 -0.8880 0.4657 0.4246 1.6665 0.8220 0.8238 0.8114 1.6644 0.8225 1.6499 0.8282 0.8253 0.8096 1.6585 0.8027 1.6600 0.7975 0.8153 1.6626 0.8095 0.8024 1.6616 0.8093 0.8010 1.6665 0.8220 0.8238 0.8114 1.6644 0.8225 1.6499 0.8282 0.8253 0.8096 1.6585 0.8027 1.6600 0.7975 0.8153 1.6626 0.8095 0.8024 1.6616 0.8093 0.8010 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7238 0.6859 0.2084 0.1383 0.6416 0.1705 0.7509 0.1545 0.7189 0.6725 0.8093 0.1050 0.8029 0.1815 0.7948 0.6037 0.1499 0.6581 0.8028 0.6256 0.7987 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007228976 -533.916170887458 0.30403 0.11715 0.42118 0.49799 -0.10939 0.38860 0.27578 -0.04192 0.23386 0.61895 1.57323 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:-.7404,.6972,-1.7411;-.3606,1.2572,-1.0457;-1.6957,.6778,-1.5259;2.6967,-.0845,.6331;-1.5797,-.4231,1.4117;-1.1376,-1.107,.8926;-3.2367,.3902,-.6053;-2.792,.0668,.2077;-.9618,.3256,1.3745;-3.7462,1.1554,-.3381;2.7378,.8728,.8754;3.314,1.2748,.2233;-.0353,-1.6633,-.8463;-.3387,-2.3396,-1.4546;-.2646,-.7841,-1.2676;2.4745,-1.6625,.1174;1.5834,-1.7145,-.2947;2.455,-2.2755,.855;.2449,1.7151,.7594;1.1926,1.4294,.8354;.1813,2.5673,1.1927; 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 386.1156326167 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 3.086e-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 0.015 sec Total time needed 0.020 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:-.7404,.6972,-1.7411;-.3606,1.2572,-1.0457;-1.6957,.6778,-1.5259;2.6967,-.0845,.6331;-1.5797,-.4231,1.4117;-1.1376,-1.107,.8926;-3.2367,.3902,-.6053;-2.792,.0668,.2077;-.9618,.3256,1.3745;-3.7462,1.1554,-.3381;2.7378,.8728,.8754;3.314,1.2748,.2233;-.0353,-1.6633,-.8463;-.3387,-2.3396,-1.4546;-.2646,-.7841,-1.2676;2.4745,-1.6625,.1174;1.5834,-1.7145,-.2947;2.455,-2.2755,.855;.2449,1.7151,.7594;1.1926,1.4294,.8354;.1813,2.5673,1.1927; -533.96668054 386.11563262 -920.08231316 -1505.40217872 585.31986556 -1064.74119786 530.77451732 2.00601416 34.999962222463 34.999962222463 69.999924444925 -35.079118907984 -3.125177522323 -38.204296430307 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 -530.3833 -530.3628 -530.2206 -530.2075 -529.8080 -529.8016 -529.7714 -30.6655 -30.4160 -30.2814 -29.9626 -29.8450 -29.7111 -29.4376 -16.4846 -16.3465 -16.1735 -16.1342 -15.8991 -15.5910 -15.4747 -13.3652 -13.3057 -12.2736 -12.1187 -11.9519 -11.7273 -11.1761 -10.3029 -10.2411 -10.0986 -9.9944 -9.7911 -9.5847 -9.4920 2.6444 3.7414 3.8096 4.3339 4.6574 5.7579 6.2058 7.6971 7.7586 8.4193 8.9448 9.1489 9.7736 10.0086 21.9345 22.6032 22.8211 23.5653 23.8775 24.2962 24.7200 24.9514 25.3880 25.5431 25.8648 26.2186 26.8448 27.2501 27.4394 27.6030 27.9168 28.4965 29.3194 29.5524 30.0466 30.9514 31.4670 31.9628 32.1498 32.5997 32.9890 33.4989 33.6093 34.2405 34.7456 35.6832 36.8725 37.0791 38.3261 46.6560 47.4799 48.0012 48.0803 48.2784 48.4078 48.5448 48.5854 48.6276 48.6519 48.8118 48.8387 48.9061 49.0393 49.1522 49.3865 49.3942 49.5037 49.6022 50.4139 51.0062 52.4293 52.7475 53.3420 53.6301 54.2294 54.6156 55.1122 66.9188 68.1421 68.6839 69.0442 69.3013 69.7448 70.0469 73.7710 74.0013 74.4508 74.6425 75.4840 76.2137 76.7435 687.3367 688.0966 691.6491 692.9009 694.6749 695.4733 696.4805 -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 -0.890447 0.439081 0.447231 0.462678 -0.874547 0.430904 -0.868217 0.444086 0.437783 0.413211 -0.876797 0.421717 -0.892252 0.429379 0.462631 -0.871984 0.462245 0.421375 -0.888488 0.466039 0.424370 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 8.8904 0.5609 0.5528 0.5373 8.8745 0.5691 8.8682 0.5559 0.5622 0.5868 8.8768 0.5783 8.8923 0.5706 0.5374 8.8720 0.5378 0.5786 8.8885 0.5340 0.5756 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 -0.8904 0.4391 0.4472 0.4627 -0.8745 0.4309 -0.8682 0.4441 0.4378 0.4132 -0.8768 0.4217 -0.8923 0.4294 0.4626 -0.8720 0.4622 0.4214 -0.8885 0.4660 0.4244 1.6670 0.8217 0.8242 0.8113 1.6649 0.8221 1.6502 0.8279 0.8257 0.8098 1.6575 0.8024 1.6602 0.7976 0.8148 1.6622 0.8098 0.8025 1.6601 0.8089 0.8013 1.6670 0.8217 0.8242 0.8113 1.6649 0.8221 1.6502 0.8279 0.8257 0.8098 1.6575 0.8024 1.6602 0.7976 0.8148 1.6622 0.8098 0.8025 1.6601 0.8089 0.8013 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7244 0.6857 0.2085 0.1387 0.6416 0.1703 0.7502 0.1547 0.7200 0.6721 0.8096 0.1044 0.8026 0.1808 0.7950 0.6032 0.1500 0.6582 0.8028 0.6258 0.7989 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007217842 -533.916177638871 0.32920 0.11501 0.44422 0.49603 -0.11107 0.38496 0.28725 -0.04506 0.24219 0.63575 1.61594 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:-.7416,.696,-1.7388;-.3629,1.2578,-1.0445;-1.6971,.6755,-1.5253;2.6981,-.0866,.6356;-1.5843,-.4214,1.4105;-1.1414,-1.1051,.8916;-3.2396,.3906,-.6076;-2.7958,.0666,.2059;-.966,.3268,1.3755;-3.7496,1.1559,-.3405;2.7389,.8712,.8769;3.3181,1.2728,.2271;-.0344,-1.6627,-.8428;-.3363,-2.3402,-1.4506;-.2673,-.7846,-1.2645;2.4789,-1.6636,.114;1.5867,-1.713,-.2964;2.4621,-2.2794,.8487;.2457,1.7149,.7633;1.1963,1.4358,.8267;.1825,2.5684,1.1941; 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 386.0018947408 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 3.089e-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:-.7416,.696,-1.7388;-.3629,1.2578,-1.0445;-1.6971,.6755,-1.5253;2.6981,-.0866,.6356;-1.5843,-.4214,1.4105;-1.1414,-1.1051,.8916;-3.2396,.3906,-.6076;-2.7958,.0666,.2059;-.966,.3268,1.3755;-3.7496,1.1559,-.3405;2.7389,.8712,.8769;3.3181,1.2728,.2271;-.0344,-1.6627,-.8428;-.3363,-2.3402,-1.4506;-.2673,-.7846,-1.2645;2.4789,-1.6636,.114;1.5867,-1.713,-.2964;2.4621,-2.2794,.8487;.2457,1.7149,.7633;1.1963,1.4358,.8267;.1825,2.5684,1.1941; -533.96667057 386.00189474 -919.96856531 -1505.17938272 585.21081741 -1064.74096444 530.77429387 2.00601457 34.999958063417 34.999958063417 69.999916126833 -35.079055922610 -3.125149471638 -38.204205394247 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 -530.3875 -530.3599 -530.2177 -530.2042 -529.8059 -529.8037 -529.7737 -30.6623 -30.4141 -30.2793 -29.9619 -29.8419 -29.7114 -29.4386 -16.4792 -16.3437 -16.1786 -16.1325 -15.9024 -15.5879 -15.4789 -13.3583 -13.3042 -12.2732 -12.1210 -11.9462 -11.7258 -11.1747 -10.2979 -10.2355 -10.0998 -9.9948 -9.7928 -9.5873 -9.4912 2.6473 3.7434 3.8090 4.3324 4.6597 5.7612 6.1980 7.6987 7.7587 8.4153 8.9436 9.1474 9.7736 10.0085 21.9313 22.6079 22.8295 23.5630 23.8847 24.2979 24.7248 24.9493 25.3843 25.5478 25.8653 26.2171 26.8554 27.2473 27.4354 27.5973 27.9175 28.4943 29.2955 29.5513 30.0503 30.9526 31.4649 31.9655 32.1489 32.5948 32.9782 33.4985 33.6050 34.2467 34.7526 35.6896 36.8670 37.0830 38.3196 46.6590 47.4837 48.0023 48.0845 48.2793 48.4127 48.5451 48.5873 48.6260 48.6611 48.8114 48.8378 48.9054 49.0367 49.1496 49.3862 49.3977 49.5046 49.6051 50.4192 51.0018 52.4323 52.7369 53.3543 53.6386 54.2221 54.6110 55.1107 66.9123 68.1366 68.6843 69.0475 69.2925 69.7454 70.0538 73.7731 74.0055 74.4438 74.6375 75.4520 76.2264 76.7642 687.3334 688.0892 691.6478 692.8965 694.6677 695.4756 696.4846 -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 -0.890294 0.438850 0.447387 0.462640 -0.874562 0.430950 -0.868372 0.444158 0.438091 0.413272 -0.876463 0.421506 -0.892311 0.429298 0.462675 -0.872084 0.462276 0.421461 -0.888557 0.465816 0.424262 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 8.8903 0.5611 0.5526 0.5374 8.8746 0.5690 8.8684 0.5558 0.5619 0.5867 8.8765 0.5785 8.8923 0.5707 0.5373 8.8721 0.5377 0.5785 8.8886 0.5342 0.5757 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 -0.8903 0.4389 0.4474 0.4626 -0.8746 0.4310 -0.8684 0.4442 0.4381 0.4133 -0.8765 0.4215 -0.8923 0.4293 0.4627 -0.8721 0.4623 0.4215 -0.8886 0.4658 0.4243 1.6671 0.8219 0.8241 0.8114 1.6651 0.8221 1.6501 0.8278 0.8254 0.8097 1.6579 0.8025 1.6601 0.7977 0.8148 1.6621 0.8097 0.8025 1.6596 0.8091 0.8013 1.6671 0.8219 0.8241 0.8114 1.6651 0.8221 1.6501 0.8278 0.8254 0.8097 1.6579 0.8025 1.6601 0.7977 0.8148 1.6621 0.8097 0.8025 1.6596 0.8091 0.8013 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7247 0.6855 0.2086 0.1388 0.6417 0.1704 0.7501 0.1548 0.7201 0.6719 0.8095 0.1039 0.8027 0.1810 0.7950 0.6030 0.1499 0.6582 0.8027 0.6259 0.7990 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007212597 -533.916182747444 0.33313 0.11368 0.44681 0.49987 -0.11267 0.38720 0.27653 -0.04265 0.23388 0.63582 1.61613 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:-.742,.6963,-1.7379;-.3632,1.2581,-1.0438;-1.6977,.6755,-1.5262;2.7017,-.087,.6347;-1.5847,-.4196,1.4104;-1.1417,-1.1052,.8941;-3.2383,.3935,-.6099;-2.7968,.067,.2037;-.965,.3274,1.3765;-3.7512,1.1568,-.3417;2.7394,.8709,.8781;3.3173,1.2749,.2283;-.033,-1.6624,-.841;-.3373,-2.341,-1.4461;-.2688,-.7857,-1.2629;2.4805,-1.6631,.1116;1.5885,-1.7149,-.2999;2.4636,-2.2786,.8459;.2441,1.7145,.7605;1.1927,1.4312,.8314;.183,2.5674,1.193; 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 386.0402720299 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 3.093e-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 0.010 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:-.742,.6963,-1.7379;-.3632,1.2581,-1.0438;-1.6977,.6755,-1.5262;2.7017,-.087,.6347;-1.5847,-.4196,1.4104;-1.1417,-1.1052,.8941;-3.2383,.3935,-.6099;-2.7968,.067,.2037;-.965,.3274,1.3765;-3.7512,1.1568,-.3417;2.7394,.8709,.8781;3.3173,1.2749,.2283;-.033,-1.6624,-.841;-.3373,-2.341,-1.4461;-.2688,-.7857,-1.2629;2.4805,-1.6631,.1116;1.5885,-1.7149,-.2999;2.4636,-2.2786,.8459;.2441,1.7145,.7605;1.1927,1.4312,.8314;.183,2.5674,1.193; -533.96671085 386.04027203 -920.00698288 -1505.26176811 585.25478524 -1064.74110744 530.77439659 2.00601445 34.999956330896 34.999956330896 69.999912661792 -35.079144051282 -3.125178194017 -38.204322245299 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 -530.3874 -530.3652 -530.2134 -530.1987 -529.8072 -529.8013 -529.7581 -30.6604 -30.4142 -30.2783 -29.9613 -29.8382 -29.7068 -29.4331 -16.4730 -16.3406 -16.1752 -16.1248 -15.9041 -15.5886 -15.4779 -13.3596 -13.3037 -12.2735 -12.1193 -11.9428 -11.7224 -11.1692 -10.2996 -10.2386 -10.0961 -9.9872 -9.7907 -9.5792 -9.4892 2.6503 3.7436 3.8119 4.3313 4.6638 5.7566 6.2139 7.6965 7.7620 8.4211 8.9401 9.1565 9.7740 10.0084 21.9205 22.6127 22.8310 23.5661 23.8842 24.2945 24.7312 24.9535 25.3800 25.5567 25.8658 26.2169 26.8549 27.2467 27.4431 27.5918 27.9188 28.4969 29.3162 29.5547 30.0556 30.9586 31.4904 31.9574 32.1567 32.6016 32.9727 33.4961 33.6056 34.2400 34.7609 35.6939 36.8699 37.0802 38.3119 46.6532 47.4862 48.0074 48.0848 48.2803 48.4136 48.5515 48.5894 48.6276 48.6557 48.8167 48.8461 48.9098 49.0380 49.1537 49.3892 49.3972 49.5032 49.6063 50.4195 51.0096 52.4399 52.7229 53.3621 53.6362 54.2165 54.6128 55.1114 66.9082 68.1629 68.6927 69.0466 69.2804 69.7480 70.0535 73.7786 74.0124 74.4485 74.6425 75.4433 76.2310 76.7280 687.3323 688.0924 691.6516 692.8879 694.6626 695.4577 696.4935 -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 -0.890795 0.439150 0.447610 0.462597 -0.874663 0.430820 -0.868434 0.444278 0.438116 0.413398 -0.876596 0.421420 -0.892270 0.429193 0.462708 -0.872116 0.462339 0.421372 -0.888209 0.465803 0.424283 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 8.8908 0.5609 0.5524 0.5374 8.8747 0.5692 8.8684 0.5557 0.5619 0.5866 8.8766 0.5786 8.8923 0.5708 0.5373 8.8721 0.5377 0.5786 8.8882 0.5342 0.5757 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 -0.8908 0.4391 0.4476 0.4626 -0.8747 0.4308 -0.8684 0.4443 0.4381 0.4134 -0.8766 0.4214 -0.8923 0.4292 0.4627 -0.8721 0.4623 0.4214 -0.8882 0.4658 0.4243 1.6667 0.8217 0.8239 0.8113 1.6648 0.8222 1.6501 0.8277 0.8254 0.8097 1.6577 0.8026 1.6601 0.7977 0.8149 1.6620 0.8096 0.8025 1.6604 0.8092 0.8013 1.6667 0.8217 0.8239 0.8113 1.6648 0.8222 1.6501 0.8277 0.8254 0.8097 1.6577 0.8026 1.6601 0.7977 0.8149 1.6620 0.8096 0.8025 1.6604 0.8092 0.8013 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7243 0.6853 0.2087 0.1388 0.6418 0.1702 0.7503 0.1544 0.7200 0.6721 0.8094 0.1041 0.8028 0.1806 0.7951 0.6031 0.1500 0.6581 0.8027 0.6264 0.7990 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007212866 -533.916188467481 0.32723 0.11131 0.43854 0.48757 -0.10936 0.37821 0.28566 -0.04344 0.24222 0.62772 1.59552 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:-.7443,.6944,-1.7369;-.3635,1.2564,-1.0441;-1.7,.6762,-1.525;2.7032,-.0874,.6328;-1.5871,-.4187,1.4111;-1.1429,-1.1042,.8958;-3.241,.3926,-.6115;-2.7979,.0718,.2033;-.9689,.3295,1.3761;-3.7538,1.1573,-.3472;2.7402,.8695,.88;3.3187,1.2756,.2322;-.0335,-1.6629,-.8364;-.3372,-2.3403,-1.4433;-.2649,-.7853,-1.2588;2.4832,-1.6626,.1071;1.5892,-1.7153,-.3;2.4713,-2.2812,.8392;.2437,1.7139,.7603;1.1917,1.4292,.832;.1848,2.5672,1.1924; 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 385.9862200437 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 3.095e-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 0.010 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:-.7443,.6944,-1.7369;-.3635,1.2564,-1.0441;-1.7,.6762,-1.525;2.7032,-.0874,.6328;-1.5871,-.4187,1.4111;-1.1429,-1.1042,.8958;-3.241,.3926,-.6115;-2.7979,.0718,.2033;-.9689,.3295,1.3761;-3.7538,1.1573,-.3472;2.7402,.8695,.88;3.3187,1.2756,.2322;-.0335,-1.6629,-.8364;-.3372,-2.3403,-1.4433;-.2649,-.7853,-1.2588;2.4832,-1.6626,.1071;1.5892,-1.7153,-.3;2.4713,-2.2812,.8392;.2437,1.7139,.7603;1.1917,1.4292,.832;.1848,2.5672,1.1924; -533.96672134 385.98622004 -919.95294138 -1505.15195557 585.19901418 -1064.74149447 530.77477313 2.00601375 34.999955915810 34.999955915810 69.999911831620 -35.079110390209 -3.125162104108 -38.204272494317 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 -530.3909 -530.3697 -530.2157 -530.1961 -529.8110 -529.7987 -529.7589 -30.6615 -30.4165 -30.2793 -29.9628 -29.8386 -29.7067 -29.4343 -16.4740 -16.3419 -16.1735 -16.1211 -15.9048 -15.5900 -15.4776 -13.3618 -13.3045 -12.2731 -12.1213 -11.9420 -11.7258 -11.1717 -10.3032 -10.2405 -10.0954 -9.9878 -9.7893 -9.5776 -9.4928 2.6495 3.7425 3.8103 4.3292 4.6622 5.7598 6.2113 7.7000 7.7577 8.4226 8.9397 9.1568 9.7684 10.0053 21.9176 22.6137 22.8341 23.5630 23.8833 24.2895 24.7348 24.9578 25.3877 25.5591 25.8678 26.2241 26.8573 27.2458 27.4439 27.5962 27.9252 28.4940 29.3096 29.5596 30.0583 30.9597 31.4910 31.9596 32.1437 32.5963 32.9782 33.4948 33.6026 34.2419 34.7583 35.6831 36.8545 37.0764 38.3284 46.6465 47.4843 48.0039 48.0831 48.2761 48.4106 48.5523 48.5885 48.6247 48.6515 48.8147 48.8471 48.9077 49.0407 49.1560 49.3899 49.3981 49.4999 49.6051 50.4220 51.0161 52.4376 52.7254 53.3596 53.6335 54.2105 54.6252 55.1080 66.9135 68.1705 68.6926 69.0544 69.2932 69.7301 70.0385 73.7678 74.0265 74.4515 74.6356 75.4452 76.2108 76.7129 687.3306 688.0892 691.6571 692.8871 694.6615 695.4579 696.4944 -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 -0.890883 0.439069 0.447535 0.462525 -0.874632 0.431021 -0.868174 0.444193 0.437996 0.413339 -0.876532 0.421275 -0.892111 0.429331 0.462721 -0.872190 0.462240 0.421386 -0.888127 0.465700 0.424318 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 8.8909 0.5609 0.5525 0.5375 8.8746 0.5690 8.8682 0.5558 0.5620 0.5867 8.8765 0.5787 8.8921 0.5707 0.5373 8.8722 0.5378 0.5786 8.8881 0.5343 0.5757 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 -0.8909 0.4391 0.4475 0.4625 -0.8746 0.4310 -0.8682 0.4442 0.4380 0.4133 -0.8765 0.4213 -0.8921 0.4293 0.4627 -0.8722 0.4622 0.4214 -0.8881 0.4657 0.4243 1.6664 0.8216 0.8241 0.8113 1.6649 0.8220 1.6505 0.8278 0.8255 0.8097 1.6577 0.8027 1.6605 0.7976 0.8149 1.6619 0.8097 0.8025 1.6605 0.8093 0.8013 1.6664 0.8216 0.8241 0.8113 1.6649 0.8220 1.6505 0.8278 0.8255 0.8097 1.6577 0.8027 1.6605 0.7976 0.8149 1.6619 0.8097 0.8025 1.6605 0.8093 0.8013 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7244 0.6851 0.2085 0.1391 0.6419 0.1702 0.7501 0.1545 0.7202 0.6721 0.8095 0.1039 0.8029 0.1804 0.7950 0.6033 0.1502 0.6580 0.8027 0.6267 0.7990 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007211720 -533.916190668741 0.33908 0.10749 0.44657 0.49709 -0.11194 0.38514 0.28140 -0.04332 0.23808 0.63596 1.61648 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:-.7443,.6944,-1.7369;-.3635,1.2564,-1.0441;-1.7,.6762,-1.525;2.7032,-.0874,.6328;-1.5871,-.4187,1.4111;-1.1429,-1.1042,.8958;-3.241,.3926,-.6115;-2.7979,.0718,.2033;-.9689,.3295,1.3761;-3.7538,1.1573,-.3472;2.7402,.8695,.88;3.3187,1.2756,.2322;-.0335,-1.6629,-.8364;-.3372,-2.3403,-1.4433;-.2649,-.7853,-1.2588;2.4832,-1.6626,.1071;1.5892,-1.7153,-.3;2.4713,-2.2812,.8392;.2437,1.7139,.7603;1.1917,1.4292,.832;.1848,2.5672,1.1924; 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 385.9862200437 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 3.095e-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 0.010 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:-.7443,.6944,-1.7369;-.3635,1.2564,-1.0441;-1.7,.6762,-1.525;2.7032,-.0874,.6328;-1.5871,-.4187,1.4111;-1.1429,-1.1042,.8958;-3.241,.3926,-.6115;-2.7979,.0718,.2033;-.9689,.3295,1.3761;-3.7538,1.1573,-.3472;2.7402,.8695,.88;3.3187,1.2756,.2322;-.0335,-1.6629,-.8364;-.3372,-2.3403,-1.4433;-.2649,-.7853,-1.2588;2.4832,-1.6626,.1071;1.5892,-1.7153,-.3;2.4713,-2.2812,.8392;.2437,1.7139,.7603;1.1917,1.4292,.832;.1848,2.5672,1.1924; -533.96671612 385.98622004 -919.95293616 -1505.15165610 585.19871994 -1064.74116420 530.77444809 2.00601436 34.999955916402 34.999955916402 69.999911832804 -35.079100853722 -3.125161721061 -38.204262574783 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 -530.3917 -530.3713 -530.2143 -530.1932 -529.8094 -529.7984 -529.7597 -30.6614 -30.4166 -30.2792 -29.9626 -29.8382 -29.7067 -29.4343 -16.4742 -16.3420 -16.1732 -16.1206 -15.9046 -15.5900 -15.4777 -13.3617 -13.3045 -12.2728 -12.1213 -11.9420 -11.7253 -11.1715 -10.3034 -10.2409 -10.0949 -9.9872 -9.7891 -9.5778 -9.4924 2.6495 3.7424 3.8104 4.3292 4.6623 5.7599 6.2110 7.7000 7.7579 8.4227 8.9398 9.1569 9.7684 10.0055 21.9175 22.6137 22.8343 23.5631 23.8833 24.2896 24.7349 24.9576 25.3878 25.5593 25.8678 26.2242 26.8575 27.2458 27.4441 27.5966 27.9252 28.4940 29.3094 29.5596 30.0583 30.9596 31.4910 31.9597 32.1439 32.5966 32.9783 33.4950 33.6028 34.2421 34.7582 35.6832 36.8544 37.0763 38.3285 46.6465 47.4844 48.0039 48.0834 48.2762 48.4107 48.5524 48.5886 48.6248 48.6513 48.8148 48.8475 48.9081 49.0407 49.1560 49.3898 49.3985 49.5002 49.6054 50.4220 51.0163 52.4377 52.7255 53.3598 53.6334 54.2106 54.6252 55.1080 66.9136 68.1704 68.6929 69.0548 69.2935 69.7300 70.0383 73.7678 74.0266 74.4518 74.6358 75.4453 76.2107 76.7130 687.3307 688.0901 691.6574 692.8873 694.6616 695.4594 696.4940 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 -0.890891 0.439070 0.447540 0.462508 -0.874629 0.431023 -0.868151 0.444183 0.437994 0.413328 -0.876492 0.421257 -0.892125 0.429337 0.462726 -0.872169 0.462230 0.421379 -0.888151 0.465703 0.424327 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 8.8909 0.5609 0.5525 0.5375 8.8746 0.5690 8.8682 0.5558 0.5620 0.5867 8.8765 0.5787 8.8921 0.5707 0.5373 8.8722 0.5378 0.5786 8.8882 0.5343 0.5757 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 -0.8909 0.4391 0.4475 0.4625 -0.8746 0.4310 -0.8682 0.4442 0.4380 0.4133 -0.8765 0.4213 -0.8921 0.4293 0.4627 -0.8722 0.4622 0.4214 -0.8882 0.4657 0.4243 1.6664 0.8216 0.8240 0.8113 1.6649 0.8220 1.6505 0.8278 0.8255 0.8097 1.6577 0.8027 1.6605 0.7976 0.8149 1.6619 0.8097 0.8025 1.6605 0.8093 0.8013 1.6664 0.8216 0.8240 0.8113 1.6649 0.8220 1.6505 0.8278 0.8255 0.8097 1.6577 0.8027 1.6605 0.7976 0.8149 1.6619 0.8097 0.8025 1.6605 0.8093 0.8013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7244 0.6851 0.2085 0.1392 0.6419 0.1702 0.7501 0.1545 0.7202 0.6721 0.8095 0.1039 0.8029 0.1804 0.7950 0.6033 0.1502 0.6580 0.8027 0.6267 0.7990 0 1 0 2 0 14 2 6 3 10 3 15 4 5 4 7 4 8 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007211720 -533.916185442969 0.33908 0.10739 0.44648 0.49709 -0.11204 0.38505 0.28140 -0.04329 0.23812 0.63585 1.61620