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:.3306,.5714,-1.6641;1.0274,.5908,-.991;-.137,-.26,-1.4862;2.5639,.5137,1.236;-.5652,-1.9833,-.6601;-1.1016,-2.7026,-.9951;-2.1231,1.6025,1.3998;-2.0665,2.3314,2.019;.3627,-2.3094,-.6174;-1.8934,1.9834,.5193;1.9458,.0374,.6799;1.0914,-.0617,1.1988;-.35,-.3837,1.8017;-1.0001,.3528,1.7182;-.6716,-1.0664,1.1976;2.0883,-2.4217,-.481;2.4828,-2.2432,-1.3376;2.2228,-1.5977,.0323;-1.3369,2.55,-.9678;-.6989,1.8653,-1.2812;-2.0071,2.6144,-1.6492; 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 386.9209718117 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 3.064e-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 0.013 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:.3306,.5714,-1.6641;1.0274,.5908,-.991;-.137,-.26,-1.4862;2.5639,.5137,1.236;-.5652,-1.9833,-.6601;-1.1016,-2.7026,-.9951;-2.1231,1.6025,1.3998;-2.0665,2.3314,2.019;.3627,-2.3094,-.6174;-1.8934,1.9834,.5193;1.9458,.0374,.6799;1.0914,-.0617,1.1988;-.35,-.3837,1.8017;-1.0001,.3528,1.7182;-.6716,-1.0664,1.1976;2.0883,-2.4217,-.481;2.4828,-2.2432,-1.3376;2.2228,-1.5977,.0323;-1.3369,2.55,-.9678;-.6989,1.8653,-1.2812;-2.0071,2.6144,-1.6492; -533.96655308 386.92097181 -920.88752489 -1507.16256715 586.27504226 -1064.74315267 530.77659960 2.00600997 34.999994427898 34.999994427898 69.999988855795 -35.080582831785 -3.125577275974 -38.206160107759 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 -530.3637 -530.3092 -530.2967 -529.9055 -529.8735 -529.7515 -529.6234 -30.6411 -30.2714 -30.1998 -30.0184 -29.8890 -29.5366 -29.3219 -16.6443 -16.3470 -16.0365 -15.9609 -15.7226 -15.6407 -15.4881 -13.4356 -12.8442 -12.4929 -12.3377 -11.6851 -11.5878 -11.0019 -10.2769 -10.1951 -10.0830 -9.8101 -9.6767 -9.6341 -9.4716 2.6516 3.8014 3.9904 4.3936 4.6246 5.9048 6.2364 7.7036 7.8194 8.3931 8.8479 9.1854 9.8660 10.4120 22.1775 22.4647 23.2497 23.5561 23.6975 24.1408 24.7645 24.9710 25.3084 25.6981 25.9828 26.4111 26.6761 27.0408 27.4282 27.8513 28.3126 28.5181 29.3714 29.8353 30.1659 31.1153 31.6041 31.8137 32.2861 32.4879 33.2296 33.2743 33.7115 33.9988 35.0352 35.5713 36.9292 37.4368 38.5099 46.5986 46.9839 48.1492 48.4034 48.4395 48.5198 48.5778 48.6434 48.7386 48.7844 48.9307 48.9793 49.0098 49.1016 49.2056 49.2805 49.4356 49.4815 49.8114 50.6906 50.8885 52.5120 53.0981 53.5974 53.8178 54.2700 54.6649 54.8550 67.0815 67.5848 68.8803 69.3812 69.6314 69.8127 70.2866 73.2358 73.8436 74.5360 75.0846 75.9210 76.3614 76.7308 686.8326 688.6137 691.5355 692.9513 694.9488 695.4014 696.6438 -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 -0.888445 0.440812 0.440019 0.428285 -0.879675 0.426371 -0.875336 0.415830 0.453154 0.455664 -0.895243 0.466626 -0.902073 0.457993 0.438156 -0.858728 0.420446 0.455300 -0.876501 0.459940 0.417407 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 8.8884 0.5592 0.5600 0.5717 8.8797 0.5736 8.8753 0.5842 0.5468 0.5443 8.8952 0.5334 8.9021 0.5420 0.5618 8.8587 0.5796 0.5447 8.8765 0.5401 0.5826 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 -0.8884 0.4408 0.4400 0.4283 -0.8797 0.4264 -0.8753 0.4158 0.4532 0.4557 -0.8952 0.4666 -0.9021 0.4580 0.4382 -0.8587 0.4204 0.4553 -0.8765 0.4599 0.4174 1.6550 0.8205 0.8237 0.7996 1.6612 0.8008 1.6512 0.8068 0.8175 0.8183 1.6612 0.8076 1.6479 0.8182 0.8162 1.6745 0.8037 0.8136 1.6522 0.8132 0.8060 1.6550 0.8205 0.8237 0.7996 1.6612 0.8008 1.6512 0.8068 0.8175 0.8183 1.6612 0.8076 1.6479 0.8182 0.8162 1.6745 0.8037 0.8136 1.6522 0.8132 0.8060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7249 0.7208 0.1646 0.1013 0.7947 0.7975 0.6543 0.8072 0.6504 0.1630 0.1614 0.1667 0.5974 0.1364 0.2066 0.6553 0.7394 0.8038 0.6775 0.6486 0.8057 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 17 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007244316 -533.915657786517 0.16273 0.03187 0.19460 0.05448 -0.07120 -0.01672 -0.54360 0.04890 -0.49470 0.53186 1.35189 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:.3302,.5739,-1.6642;1.0277,.5926,-.992;-.1354,-.2589,-1.4883;2.5636,.5124,1.2395;-.5651,-1.9856,-.661;-1.1017,-2.7056,-.9944;-2.1213,1.6043,1.4007;-2.0635,2.3325,2.0205;.3633,-2.31,-.6238;-1.893,1.9854,.5202;1.9447,.0401,.6809;1.09,-.0596,1.1992;-.3502,-.3851,1.8023;-1.0001,.3514,1.7196;-.6722,-1.0676,1.1981;2.0873,-2.4218,-.4787;2.4873,-2.2521,-1.3341;2.223,-1.5948,.0287;-1.3375,2.5523,-.9692;-.7021,1.8655,-1.2836;-2.0105,2.6143,-1.6484; 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 386.8009797006 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 3.065e-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 0.026 sec Total time needed 0.032 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:.3302,.5739,-1.6642;1.0277,.5926,-.992;-.1354,-.2589,-1.4883;2.5636,.5124,1.2395;-.5651,-1.9856,-.661;-1.1017,-2.7056,-.9944;-2.1213,1.6043,1.4007;-2.0635,2.3325,2.0205;.3633,-2.31,-.6238;-1.893,1.9854,.5202;1.9447,.0401,.6809;1.09,-.0596,1.1992;-.3502,-.3851,1.8023;-1.0001,.3514,1.7196;-.6722,-1.0676,1.1981;2.0873,-2.4218,-.4787;2.4873,-2.2521,-1.3341;2.223,-1.5948,.0287;-1.3375,2.5523,-.9692;-.7021,1.8655,-1.2836;-2.0105,2.6143,-1.6484; -533.96647649 386.80097970 -920.76745619 -1506.92680001 586.15934383 -1064.74445221 530.77797572 2.00600722 34.999996941442 34.999996941442 69.999993882883 -35.080754002390 -3.125509906671 -38.206263909061 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 -530.3578 -530.3038 -530.2969 -529.9075 -529.8721 -529.7490 -529.6220 -30.6404 -30.2681 -30.1981 -30.0187 -29.8893 -29.5355 -29.3214 -16.6402 -16.3430 -16.0397 -15.9530 -15.7203 -15.6406 -15.4888 -13.4305 -12.8406 -12.4873 -12.3407 -11.6824 -11.5895 -11.0018 -10.2704 -10.1917 -10.0871 -9.8083 -9.6763 -9.6334 -9.4701 2.6531 3.8017 3.9925 4.3928 4.6245 5.9015 6.2348 7.7002 7.8235 8.3914 8.8502 9.1877 9.8666 10.4091 22.1741 22.4738 23.2554 23.5732 23.7080 24.1465 24.7646 24.9697 25.3116 25.7097 25.9855 26.4177 26.6762 27.0387 27.4330 27.8572 28.3108 28.5207 29.3676 29.8304 30.1554 31.1065 31.5896 31.8248 32.2785 32.4818 33.2238 33.2673 33.7041 33.9965 35.0414 35.5664 36.9374 37.4306 38.5129 46.5956 46.9844 48.1531 48.4033 48.4392 48.5228 48.5801 48.6485 48.7433 48.7890 48.9338 48.9804 49.0117 49.1015 49.2039 49.2776 49.4336 49.4794 49.8099 50.6903 50.8892 52.5127 53.1108 53.6040 53.8187 54.2821 54.6599 54.8501 67.0798 67.6189 68.8740 69.3796 69.6468 69.8201 70.2957 73.2107 73.8308 74.5704 75.0794 75.9126 76.3716 76.7174 686.8354 688.6106 691.5315 692.9612 694.9363 695.4035 696.6396 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 -0.888178 0.441007 0.439884 0.428216 -0.879713 0.426180 -0.875329 0.415846 0.453154 0.455530 -0.895264 0.466649 -0.901891 0.457986 0.438222 -0.858718 0.420395 0.455231 -0.876326 0.459932 0.417188 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 8.8882 0.5590 0.5601 0.5718 8.8797 0.5738 8.8753 0.5842 0.5468 0.5445 8.8953 0.5334 8.9019 0.5420 0.5618 8.8587 0.5796 0.5448 8.8763 0.5401 0.5828 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 -0.8882 0.4410 0.4399 0.4282 -0.8797 0.4262 -0.8753 0.4158 0.4532 0.4555 -0.8953 0.4666 -0.9019 0.4580 0.4382 -0.8587 0.4204 0.4552 -0.8763 0.4599 0.4172 1.6552 0.8203 0.8237 0.7996 1.6607 0.8009 1.6510 0.8068 0.8174 0.8185 1.6609 0.8076 1.6482 0.8181 0.8162 1.6743 0.8037 0.8137 1.6524 0.8131 0.8062 1.6552 0.8203 0.8237 0.7996 1.6607 0.8009 1.6510 0.8068 0.8174 0.8185 1.6609 0.8076 1.6482 0.8181 0.8162 1.6743 0.8037 0.8137 1.6524 0.8131 0.8062 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7249 0.7212 0.1644 0.1009 0.7947 0.7977 0.6544 0.8072 0.6507 0.1626 0.1613 0.1666 0.5974 0.1364 0.2065 0.6556 0.7395 0.8039 0.6776 0.6487 0.8059 0 1 0 2 0 19 2 4 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 17 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007237727 -533.915656987615 0.16686 0.03258 0.19944 0.04092 -0.06963 -0.02871 -0.54947 0.05056 -0.49890 0.53806 1.36763 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:.329,.5784,-1.6663;1.0258,.5977,-.9932;-.1354,-.2549,-1.4917;2.5627,.5103,1.2427;-.5645,-1.9878,-.6684;-1.0997,-2.7123,-.9949;-2.1188,1.6074,1.4026;-2.0582,2.3346,2.0233;.3627,-2.313,-.6193;-1.8917,1.9887,.5222;1.9425,.0437,.6808;1.0889,-.0607,1.2002;-.3508,-.3875,1.803;-.9994,.3496,1.7202;-.6723,-1.0694,1.1978;2.0864,-2.4228,-.4776;2.4962,-2.2617,-1.3295;2.2204,-1.5938,.0264;-1.3404,2.5559,-.9714;-.7036,1.8697,-1.2852;-2.0155,2.6114,-1.6494; 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 386.5648186269 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 3.066e-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 0.020 sec Total time needed 0.026 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:.329,.5784,-1.6663;1.0258,.5977,-.9932;-.1354,-.2549,-1.4917;2.5627,.5103,1.2427;-.5645,-1.9878,-.6684;-1.0997,-2.7123,-.9949;-2.1188,1.6074,1.4026;-2.0582,2.3346,2.0233;.3627,-2.313,-.6193;-1.8917,1.9887,.5222;1.9425,.0437,.6808;1.0889,-.0607,1.2002;-.3508,-.3875,1.803;-.9994,.3496,1.7202;-.6723,-1.0694,1.1978;2.0864,-2.4228,-.4776;2.4962,-2.2617,-1.3295;2.2204,-1.5938,.0264;-1.3404,2.5559,-.9714;-.7036,1.8697,-1.2852;-2.0155,2.6114,-1.6494; -533.96635257 386.56481863 -920.53117119 -1506.45525435 585.92408315 -1064.74416729 530.77781472 2.00600729 34.999998367860 34.999998367860 69.999996735720 -35.080755277539 -3.125364334452 -38.206119611992 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 -530.3453 -530.3019 -530.2992 -529.9077 -529.8615 -529.7531 -529.6372 -30.6376 -30.2657 -30.1932 -30.0174 -29.8919 -29.5335 -29.3307 -16.6423 -16.3364 -16.0432 -15.9430 -15.7192 -15.6384 -15.4993 -13.4275 -12.8362 -12.4778 -12.3453 -11.6779 -11.5929 -11.0065 -10.2703 -10.1886 -10.0844 -9.8046 -9.6794 -9.6290 -9.4790 2.6524 3.8016 3.9935 4.3928 4.6229 5.8988 6.2174 7.6995 7.8264 8.3836 8.8522 9.1809 9.8621 10.3985 22.1894 22.4851 23.2601 23.5849 23.7161 24.1514 24.7663 24.9702 25.3186 25.7178 25.9825 26.4181 26.6771 27.0420 27.4374 27.8668 28.2975 28.5126 29.3596 29.8258 30.1309 31.0895 31.5734 31.8423 32.2735 32.4708 33.2172 33.2654 33.7038 33.9896 35.0411 35.5621 36.9007 37.4227 38.5163 46.5930 46.9828 48.1587 48.4018 48.4401 48.5304 48.5833 48.6558 48.7406 48.7884 48.9387 48.9788 49.0126 49.0958 49.1999 49.2746 49.4191 49.4778 49.8064 50.6856 50.8911 52.5179 53.1334 53.6100 53.8078 54.2898 54.6524 54.8515 67.0743 67.6365 68.8549 69.3701 69.6446 69.8147 70.2981 73.2502 73.8347 74.5506 75.0729 75.8864 76.3642 76.6900 686.8384 688.6050 691.5238 692.9616 694.9148 695.3975 696.6173 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 -0.887964 0.441202 0.440159 0.428103 -0.879897 0.425998 -0.875369 0.415927 0.453389 0.455432 -0.895099 0.466502 -0.901487 0.458111 0.437839 -0.859326 0.420823 0.454997 -0.876019 0.459712 0.416967 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 8.8880 0.5588 0.5598 0.5719 8.8799 0.5740 8.8754 0.5841 0.5466 0.5446 8.8951 0.5335 8.9015 0.5419 0.5622 8.8593 0.5792 0.5450 8.8760 0.5403 0.5830 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 -0.8880 0.4412 0.4402 0.4281 -0.8799 0.4260 -0.8754 0.4159 0.4534 0.4554 -0.8951 0.4665 -0.9015 0.4581 0.4378 -0.8593 0.4208 0.4550 -0.8760 0.4597 0.4170 1.6555 0.8200 0.8232 0.7997 1.6601 0.8011 1.6509 0.8067 0.8171 0.8186 1.6609 0.8076 1.6484 0.8180 0.8165 1.6732 0.8034 0.8139 1.6527 0.8133 0.8063 1.6555 0.8200 0.8232 0.7997 1.6601 0.8011 1.6509 0.8067 0.8171 0.8186 1.6609 0.8076 1.6484 0.8180 0.8165 1.6732 0.8034 0.8139 1.6527 0.8133 0.8063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7251 0.7217 0.1643 0.7948 0.7979 0.6549 0.8072 0.6511 0.1623 0.1605 0.1664 0.5978 0.1364 0.2063 0.6558 0.7400 0.8036 0.6778 0.6489 0.8061 0 1 0 2 0 19 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 17 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007227797 -533.915662772374 0.17804 0.03203 0.21007 0.01803 -0.06567 -0.04763 -0.52915 0.04703 -0.48213 0.52806 1.34221 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:.3274,.5799,-1.6673;1.0235,.6001,-.9936;-.1366,-.2538,-1.4933;2.5616,.5099,1.2417;-.5644,-1.9891,-.6669;-1.0991,-2.7128,-.9955;-2.1173,1.6089,1.4041;-2.0551,2.3363,2.0245;.364,-2.3121,-.6247;-1.891,1.9897,.5234;1.9419,.0431,.6793;1.0878,-.0608,1.198;-.3514,-.389,1.8025;-.9991,.3489,1.7197;-.6728,-1.07,1.1964;2.088,-2.4248,-.4747;2.5007,-2.2645,-1.3257;2.2197,-1.5958,.03;-1.3431,2.5569,-.9717;-.7024,1.8738,-1.2839;-2.0177,2.6086,-1.6503; 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 386.4893848438 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 3.067e-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:.3274,.5799,-1.6673;1.0235,.6001,-.9936;-.1366,-.2538,-1.4933;2.5616,.5099,1.2417;-.5644,-1.9891,-.6669;-1.0991,-2.7128,-.9955;-2.1173,1.6089,1.4041;-2.0551,2.3363,2.0245;.364,-2.3121,-.6247;-1.891,1.9897,.5234;1.9419,.0431,.6793;1.0878,-.0608,1.198;-.3514,-.389,1.8025;-.9991,.3489,1.7197;-.6728,-1.07,1.1964;2.088,-2.4248,-.4747;2.5007,-2.2645,-1.3257;2.2197,-1.5958,.03;-1.3431,2.5569,-.9717;-.7024,1.8738,-1.2839;-2.0177,2.6086,-1.6503; -533.96633692 386.48938484 -920.45572176 -1506.30202436 585.84630259 -1064.74318401 530.77684709 2.00600910 35.000000819794 35.000000819794 70.000001639587 -35.080627997743 -3.125320307192 -38.205948304934 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 -530.3476 -530.3034 -530.2991 -529.9129 -529.8644 -529.7518 -529.6340 -30.6360 -30.2668 -30.1946 -30.0170 -29.8935 -29.5364 -29.3303 -16.6429 -16.3371 -16.0436 -15.9471 -15.7216 -15.6407 -15.4993 -13.4243 -12.8374 -12.4802 -12.3422 -11.6799 -11.5921 -11.0071 -10.2670 -10.1913 -10.0864 -9.8102 -9.6788 -9.6304 -9.4782 2.6507 3.8003 3.9931 4.3908 4.6217 5.8920 6.2226 7.6943 7.8218 8.3839 8.8435 9.1805 9.8575 10.3970 22.1892 22.4857 23.2638 23.5861 23.7217 24.1511 24.7641 24.9733 25.3141 25.7271 25.9789 26.4235 26.6771 27.0348 27.4383 27.8659 28.3012 28.5040 29.3525 29.8276 30.1231 31.0849 31.5683 31.8407 32.2643 32.4704 33.2163 33.2544 33.7051 33.9823 35.0386 35.5684 36.9104 37.4130 38.5210 46.5897 46.9824 48.1607 48.4008 48.4402 48.5276 48.5815 48.6536 48.7419 48.7859 48.9359 48.9761 49.0077 49.0968 49.2009 49.2752 49.4215 49.4768 49.8056 50.6826 50.8894 52.5210 53.1324 53.6061 53.8074 54.2943 54.6547 54.8474 67.0535 67.6380 68.8542 69.3613 69.6426 69.8065 70.2940 73.2349 73.8186 74.5645 75.0756 75.8817 76.3604 76.6802 686.8326 688.6017 691.5184 692.9629 694.9056 695.3902 696.6195 -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 -0.887756 0.441202 0.439964 0.428117 -0.879886 0.426039 -0.875306 0.415902 0.453174 0.455432 -0.895098 0.466391 -0.901484 0.457993 0.438049 -0.859223 0.420709 0.455054 -0.876068 0.459675 0.417119 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 8.8878 0.5588 0.5600 0.5719 8.8799 0.5740 8.8753 0.5841 0.5468 0.5446 8.8951 0.5336 8.9015 0.5420 0.5620 8.8592 0.5793 0.5449 8.8761 0.5403 0.5829 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 -0.8878 0.4412 0.4400 0.4281 -0.8799 0.4260 -0.8753 0.4159 0.4532 0.4554 -0.8951 0.4664 -0.9015 0.4580 0.4380 -0.8592 0.4207 0.4551 -0.8761 0.4597 0.4171 1.6556 0.8200 0.8234 0.7996 1.6599 0.8010 1.6509 0.8067 0.8174 0.8186 1.6609 0.8078 1.6486 0.8181 0.8163 1.6733 0.8035 0.8139 1.6527 0.8133 0.8062 1.6556 0.8200 0.8234 0.7996 1.6599 0.8010 1.6509 0.8067 0.8174 0.8186 1.6609 0.8078 1.6486 0.8181 0.8163 1.6733 0.8035 0.8139 1.6527 0.8133 0.8062 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7251 0.7221 0.1641 0.7948 0.7979 0.6549 0.8072 0.6512 0.1622 0.1607 0.1662 0.5977 0.1364 0.2065 0.6560 0.7397 0.8037 0.6777 0.6492 0.8060 0 1 0 2 0 19 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 17 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007225517 -533.915667519904 0.18433 0.03071 0.21504 0.02143 -0.06566 -0.04423 -0.53604 0.04786 -0.48819 0.53528 1.36057 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:.3274,.5799,-1.6673;1.0235,.6001,-.9936;-.1366,-.2538,-1.4933;2.5616,.5099,1.2417;-.5644,-1.9891,-.6669;-1.0991,-2.7128,-.9955;-2.1173,1.6089,1.4041;-2.0551,2.3363,2.0245;.364,-2.3121,-.6247;-1.891,1.9897,.5234;1.9419,.0431,.6793;1.0878,-.0608,1.198;-.3514,-.389,1.8025;-.9991,.3489,1.7197;-.6728,-1.07,1.1964;2.088,-2.4248,-.4747;2.5007,-2.2645,-1.3257;2.2197,-1.5958,.03;-1.3431,2.5569,-.9717;-.7024,1.8738,-1.2839;-2.0177,2.6086,-1.6503; 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 386.4893848438 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 3.067e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:.3274,.5799,-1.6673;1.0235,.6001,-.9936;-.1366,-.2538,-1.4933;2.5616,.5099,1.2417;-.5644,-1.9891,-.6669;-1.0991,-2.7128,-.9955;-2.1173,1.6089,1.4041;-2.0551,2.3363,2.0245;.364,-2.3121,-.6247;-1.891,1.9897,.5234;1.9419,.0431,.6793;1.0878,-.0608,1.198;-.3514,-.389,1.8025;-.9991,.3489,1.7197;-.6728,-1.07,1.1964;2.088,-2.4248,-.4747;2.5007,-2.2645,-1.3257;2.2197,-1.5958,.03;-1.3431,2.5569,-.9717;-.7024,1.8738,-1.2839;-2.0177,2.6086,-1.6503; -533.96633571 386.48938484 -920.45572055 -1506.30206068 585.84634013 -1064.74310792 530.77677221 2.00600924 35.000000820129 35.000000820129 70.000001640259 -35.080625792408 -3.125320245659 -38.205946038067 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 -530.3494 -530.3052 -530.2935 -529.9116 -529.8693 -529.7514 -529.6326 -30.6355 -30.2673 -30.1948 -30.0168 -29.8933 -29.5370 -29.3303 -16.6428 -16.3376 -16.0426 -15.9480 -15.7219 -15.6408 -15.4991 -13.4241 -12.8380 -12.4806 -12.3412 -11.6800 -11.5923 -11.0071 -10.2672 -10.1918 -10.0848 -9.8109 -9.6788 -9.6312 -9.4779 2.6507 3.8002 3.9929 4.3911 4.6215 5.8918 6.2226 7.6943 7.8222 8.3837 8.8434 9.1804 9.8569 10.3968 22.1892 22.4856 23.2637 23.5863 23.7215 24.1509 24.7643 24.9735 25.3136 25.7276 25.9791 26.4236 26.6770 27.0349 27.4381 27.8656 28.3012 28.5036 29.3523 29.8273 30.1232 31.0845 31.5686 31.8411 32.2644 32.4703 33.2162 33.2540 33.7050 33.9817 35.0386 35.5680 36.9106 37.4129 38.5211 46.5899 46.9822 48.1615 48.4008 48.4405 48.5274 48.5807 48.6532 48.7421 48.7858 48.9354 48.9760 49.0074 49.0969 49.2008 49.2751 49.4222 49.4767 49.8049 50.6830 50.8896 52.5206 53.1323 53.6056 53.8074 54.2940 54.6547 54.8473 67.0536 67.6391 68.8542 69.3609 69.6423 69.8060 70.2935 73.2357 73.8188 74.5646 75.0749 75.8814 76.3599 76.6800 686.8335 688.6005 691.5182 692.9644 694.9065 695.3881 696.6197 -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 -0.887728 0.441193 0.439958 0.428128 -0.879916 0.426050 -0.875295 0.415900 0.453174 0.455435 -0.895128 0.466394 -0.901463 0.457984 0.438045 -0.859144 0.420674 0.455031 -0.876135 0.459695 0.417150 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 8.8877 0.5588 0.5600 0.5719 8.8799 0.5739 8.8753 0.5841 0.5468 0.5446 8.8951 0.5336 8.9015 0.5420 0.5620 8.8591 0.5793 0.5450 8.8761 0.5403 0.5829 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 -0.8877 0.4412 0.4400 0.4281 -0.8799 0.4261 -0.8753 0.4159 0.4532 0.4554 -0.8951 0.4664 -0.9015 0.4580 0.4380 -0.8591 0.4207 0.4550 -0.8761 0.4597 0.4171 1.6557 0.8200 0.8234 0.7996 1.6599 0.8010 1.6509 0.8067 0.8174 0.8186 1.6609 0.8078 1.6486 0.8181 0.8164 1.6734 0.8035 0.8139 1.6526 0.8133 0.8062 1.6557 0.8200 0.8234 0.7996 1.6599 0.8010 1.6509 0.8067 0.8174 0.8186 1.6609 0.8078 1.6486 0.8181 0.8164 1.6734 0.8035 0.8139 1.6526 0.8133 0.8062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7251 0.7221 0.1641 0.7948 0.7978 0.6549 0.8072 0.6512 0.1622 0.1607 0.1662 0.5977 0.1364 0.2065 0.6561 0.7397 0.8037 0.6777 0.6492 0.8060 0 1 0 2 0 19 3 10 4 5 4 8 6 7 6 9 6 13 8 15 9 18 10 11 10 17 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007225517 -533.915666304685 0.18433 0.03064 0.21498 0.02143 -0.06581 -0.04438 -0.53604 0.04791 -0.48813 0.53521 1.36041