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:-.3751,-1.4149,.1556;-.1359,-.9354,-.6593;-.3044,-.7245,.8412;1.4336,-2.0417,.4935;-1.6974,1.8132,-.3153;-2.3424,1.0827,-.3508;-3.0967,-.6339,-.295;-2.2775,-1.1349,-.1476;-1.0831,1.6242,-1.0391;-3.6574,-.8251,.4584;2.4002,-1.9877,.5754;2.7506,-2.5742,-.0954;.4667,.4875,-1.7675;.7703,.4446,-2.6753;1.261,.6779,-1.2036;2.3888,.7801,.0329;1.8023,1.0672,.7472;2.5918,-.149,.249;-.0743,.993,1.608;-.7035,1.4291,.976;-.3192,1.277,2.49; 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 393.7174749386 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 3.519e-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 0.016 sec Total time needed 0.022 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:-.3751,-1.4149,.1556;-.1359,-.9354,-.6593;-.3044,-.7245,.8412;1.4336,-2.0417,.4935;-1.6974,1.8132,-.3153;-2.3424,1.0827,-.3508;-3.0967,-.6339,-.295;-2.2775,-1.1349,-.1476;-1.0831,1.6242,-1.0391;-3.6574,-.8251,.4584;2.4002,-1.9877,.5754;2.7506,-2.5742,-.0954;.4667,.4875,-1.7675;.7703,.4446,-2.6753;1.261,.6779,-1.2036;2.3888,.7801,.0329;1.8023,1.0672,.7472;2.5918,-.149,.249;-.0743,.993,1.608;-.7035,1.4291,.976;-.3192,1.277,2.49; -533.96772326 393.71747494 -927.68519819 -1520.37907899 592.69388080 -1064.70400611 530.73628285 2.00608860 35.000024644491 35.000024644491 70.000049288983 -35.068952492290 -3.122927020344 -38.191879512634 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 -530.3761 -530.3616 -530.3554 -530.2483 -530.2405 -529.8962 -529.8899 -30.7020 -30.3623 -30.2938 -30.2493 -30.0807 -29.7723 -29.5969 -16.5007 -16.4046 -16.2711 -16.1122 -15.8879 -15.6793 -15.6609 -13.5199 -12.5870 -12.5277 -12.3379 -12.1916 -11.9134 -11.3266 -10.3686 -10.2482 -10.2400 -10.0979 -9.9663 -9.7416 -9.6315 2.5064 3.7688 3.8752 3.9554 5.6140 5.8381 5.9228 7.5216 7.7384 7.8944 8.3822 8.4154 9.2170 9.2882 21.8630 22.0613 23.2101 23.7738 24.0348 24.0657 24.8887 25.0392 25.3695 25.9165 25.9419 26.1658 26.4952 27.1831 27.8451 27.9027 28.2880 28.4162 28.9037 29.5075 30.3264 30.5148 30.7465 31.3312 32.4982 32.8705 33.2128 33.6165 33.6543 34.7522 34.8709 36.3883 36.9340 37.7122 38.7812 45.2300 47.5967 48.0882 48.2209 48.3202 48.3835 48.4913 48.5292 48.5647 48.5668 48.7204 48.8964 48.9048 48.9462 49.1123 49.1338 49.2673 49.4541 50.1081 50.2063 51.4544 51.6716 52.8680 53.4958 53.7185 54.1006 54.8037 55.0866 66.3461 66.7375 67.4780 67.7765 68.0278 69.7264 69.8335 73.1021 73.2016 73.6172 73.7894 74.2272 74.5693 75.0478 685.6673 689.4639 691.1325 691.5842 692.5485 694.7014 696.0991 -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 -0.891023 0.441995 0.442125 0.440752 -0.882661 0.444609 -0.853246 0.440774 0.441165 0.418494 -0.853595 0.418518 -0.887896 0.426305 0.455765 -0.881834 0.440912 0.444681 -0.887803 0.455876 0.426088 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 0.5580 0.5579 0.5592 8.8827 0.5554 8.8532 0.5592 0.5588 0.5815 8.8536 0.5815 8.8879 0.5737 0.5442 8.8818 0.5591 0.5553 8.8878 0.5441 0.5739 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 0.4420 0.4421 0.4408 -0.8827 0.4446 -0.8532 0.4408 0.4412 0.4185 -0.8536 0.4185 -0.8879 0.4263 0.4558 -0.8818 0.4409 0.4447 -0.8878 0.4559 0.4261 1.6801 0.8248 0.8251 0.8229 1.6697 0.8239 1.6642 0.8227 0.8147 0.8055 1.6638 0.8054 1.6576 0.8009 0.8191 1.6705 0.8144 0.8237 1.6576 0.8189 0.8011 1.6801 0.8248 0.8251 0.8229 1.6697 0.8239 1.6642 0.8227 0.8147 0.8055 1.6638 0.8054 1.6576 0.8009 0.8191 1.6705 0.8144 0.8237 1.6576 0.8189 0.8011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7033 0.7016 0.1119 0.1114 0.1175 0.1194 0.7093 0.7008 0.7366 0.1879 0.1231 0.7096 0.8059 0.8059 0.1228 0.7972 0.6291 0.1875 0.7381 0.7010 0.6286 0.7973 0 1 0 2 0 3 0 7 1 12 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007727848 -533.914902334348 -0.19823 0.02108 -0.17715 -0.71294 0.07379 -0.63915 0.07986 -0.00958 0.07029 0.66696 1.69528 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:-.3756,-1.4149,.1559;-.135,-.9354,-.6584;-.3044,-.7241,.8408;1.4307,-2.0382,.4909;-1.6969,1.8146,-.3135;-2.3414,1.084,-.3492;-3.0929,-.6316,-.2933;-2.2742,-1.1341,-.1477;-1.0841,1.6258,-1.0385;-3.6545,-.8268,.4578;2.3971,-1.9848,.5753;2.7489,-2.5739,-.0936;.4678,.4867,-1.7684;.7715,.4391,-2.6757;1.2622,.6756,-1.2036;2.3896,.7808,.03;1.8056,1.0679,.7462;2.5915,-.1485,.2453;-.0773,.9921,1.61;-.7054,1.428,.9763;-.325,1.2729,2.4918; 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 393.8111798856 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 3.510e-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:-.3756,-1.4149,.1559;-.135,-.9354,-.6584;-.3044,-.7241,.8408;1.4307,-2.0382,.4909;-1.6969,1.8146,-.3135;-2.3414,1.084,-.3492;-3.0929,-.6316,-.2933;-2.2742,-1.1341,-.1477;-1.0841,1.6258,-1.0385;-3.6545,-.8268,.4578;2.3971,-1.9848,.5753;2.7489,-2.5739,-.0936;.4678,.4867,-1.7684;.7715,.4391,-2.6757;1.2622,.6756,-1.2036;2.3896,.7808,.03;1.8056,1.0679,.7462;2.5915,-.1485,.2453;-.0773,.9921,1.61;-.7054,1.428,.9763;-.325,1.2729,2.4918; -533.96775921 393.81117989 -927.77893909 -1520.56344906 592.78450997 -1064.70648561 530.73872641 2.00608403 35.000028209914 35.000028209914 70.000056419827 -35.069255315752 -3.123004136114 -38.192259451865 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 -530.3808 -530.3572 -530.3466 -530.2455 -530.2451 -529.9046 -529.8913 -30.7047 -30.3633 -30.2930 -30.2456 -30.0858 -29.7770 -29.6002 -16.4987 -16.4052 -16.2733 -16.1119 -15.8886 -15.6825 -15.6627 -13.5193 -12.5938 -12.5223 -12.3453 -12.1924 -11.9171 -11.3295 -10.3677 -10.2448 -10.2362 -10.0995 -9.9692 -9.7456 -9.6348 2.5073 3.7685 3.8778 3.9611 5.6178 5.8349 5.9180 7.5236 7.7509 7.8997 8.3805 8.4184 9.2282 9.2986 21.8519 22.0613 23.2112 23.7642 24.0341 24.0648 24.8992 25.0345 25.3643 25.9114 25.9323 26.1684 26.4936 27.1716 27.8453 27.9083 28.2914 28.4225 28.9058 29.5038 30.3434 30.5193 30.7484 31.3198 32.5131 32.8771 33.2107 33.6228 33.6720 34.7693 34.8807 36.3828 36.9293 37.7227 38.7852 45.2375 47.5924 48.0886 48.2201 48.3293 48.3826 48.4879 48.5333 48.5593 48.5671 48.7169 48.8968 48.9011 48.9412 49.1132 49.1389 49.2594 49.4539 50.1011 50.1998 51.4579 51.6687 52.8585 53.4912 53.7199 54.0917 54.8078 55.0761 66.3660 66.7534 67.4782 67.7972 68.0303 69.7564 69.8514 73.1095 73.2107 73.6232 73.7962 74.2273 74.6150 75.0773 685.6719 689.4653 691.1450 691.5952 692.5685 694.7299 696.1129 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 -0.890967 0.441852 0.442211 0.440843 -0.882459 0.444837 -0.853601 0.440966 0.441140 0.418559 -0.853739 0.418427 -0.888117 0.426231 0.455777 -0.881413 0.440873 0.444772 -0.888104 0.455888 0.426024 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 0.5581 0.5578 0.5592 8.8825 0.5552 8.8536 0.5590 0.5589 0.5814 8.8537 0.5816 8.8881 0.5738 0.5442 8.8814 0.5591 0.5552 8.8881 0.5441 0.5740 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 0.4419 0.4422 0.4408 -0.8825 0.4448 -0.8536 0.4410 0.4411 0.4186 -0.8537 0.4184 -0.8881 0.4262 0.4558 -0.8814 0.4409 0.4448 -0.8881 0.4559 0.4260 1.6805 0.8250 0.8252 0.8229 1.6701 0.8237 1.6640 0.8226 0.8145 0.8055 1.6637 0.8056 1.6571 0.8009 0.8190 1.6710 0.8143 0.8236 1.6570 0.8189 0.8011 1.6805 0.8250 0.8252 0.8229 1.6701 0.8237 1.6640 0.8226 0.8145 0.8055 1.6637 0.8056 1.6571 0.8009 0.8190 1.6710 0.8143 0.8236 1.6570 0.8189 0.8011 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7031 0.7012 0.1125 0.1117 0.1178 0.1199 0.7086 0.7005 0.7371 0.1882 0.1232 0.7091 0.8058 0.8059 0.1232 0.7972 0.6287 0.1879 0.7387 0.7006 0.6283 0.7973 0 1 0 2 0 3 0 7 1 12 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007730826 -533.914924966801 -0.19762 0.02120 -0.17642 -0.72707 0.07672 -0.65036 0.07515 -0.00834 0.06681 0.67717 1.72122 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:-.3731,-1.416,.156;-.1372,-.934,-.6583;-.307,-.7239,.8405;1.4258,-2.0338,.4915;-1.6963,1.8171,-.3103;-2.3393,1.085,-.3463;-3.0861,-.6301,-.2924;-2.2663,-1.1305,-.1453;-1.0853,1.63,-1.0371;-3.6491,-.8279,.4567;2.3927,-1.979,.5732;2.7434,-2.5743,-.0915;.4701,.4808,-1.7694;.7749,.4288,-2.676;1.2619,.6794,-1.2035;2.3911,.7809,.0236;1.8127,1.0722,.7425;2.591,-.1481,.2422;-.0827,.9885,1.6116;-.7081,1.4275,.9766;-.3348,1.2626,2.494; 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 394.0258217784 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 3.498e-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:-.3731,-1.416,.156;-.1372,-.934,-.6583;-.307,-.7239,.8405;1.4258,-2.0338,.4915;-1.6963,1.8171,-.3103;-2.3393,1.085,-.3463;-3.0861,-.6301,-.2924;-2.2663,-1.1305,-.1453;-1.0853,1.63,-1.0371;-3.6491,-.8279,.4567;2.3927,-1.979,.5732;2.7434,-2.5743,-.0915;.4701,.4808,-1.7694;.7749,.4288,-2.676;1.2619,.6794,-1.2035;2.3911,.7809,.0236;1.8127,1.0722,.7425;2.591,-.1481,.2422;-.0827,.9885,1.6116;-.7081,1.4275,.9766;-.3348,1.2626,2.494; -533.96781535 394.02582178 -927.99363713 -1520.99554063 593.00190350 -1064.70783531 530.74001996 2.00608169 35.000027687240 35.000027687240 70.000055374480 -35.069513656106 -3.123158460574 -38.192672116681 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3821 -530.3415 -530.3317 -530.2505 -530.2314 -529.9136 -529.9071 -30.7044 -30.3626 -30.2865 -30.2357 -30.0852 -29.7822 -29.6033 -16.4940 -16.4005 -16.2742 -16.1066 -15.8874 -15.6856 -15.6673 -13.5203 -12.6024 -12.5093 -12.3508 -12.1886 -11.9223 -11.3320 -10.3654 -10.2325 -10.2287 -10.0991 -9.9676 -9.7503 -9.6381 2.5116 3.7731 3.8852 3.9689 5.6330 5.8208 5.9011 7.5356 7.7772 7.9189 8.3756 8.4244 9.2387 9.3155 21.8336 22.0570 23.2153 23.7467 24.0311 24.0588 24.9078 25.0269 25.3465 25.9001 25.9181 26.1694 26.4907 27.1646 27.8331 27.9170 28.2918 28.4315 28.9149 29.4993 30.3762 30.5281 30.7568 31.3172 32.5406 32.8940 33.2100 33.6396 33.6999 34.8165 34.9042 36.3136 36.9167 37.7339 38.7952 45.2583 47.5969 48.0935 48.2238 48.3404 48.3816 48.4864 48.5403 48.5577 48.5705 48.7110 48.8922 48.9069 48.9362 49.1205 49.1481 49.2474 49.4510 50.0862 50.1905 51.4580 51.6700 52.8340 53.4686 53.7152 54.0812 54.8164 55.0576 66.4021 66.7744 67.4886 67.8485 68.0349 69.7768 69.8494 73.1248 73.2302 73.6446 73.8239 74.2371 74.6524 75.1121 685.6839 689.4656 691.1750 691.6124 692.5993 694.7635 696.1256 -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 -0.891468 0.442295 0.442224 0.441466 -0.881991 0.445053 -0.854025 0.440967 0.440871 0.418679 -0.854341 0.418300 -0.888473 0.426140 0.456152 -0.881122 0.440506 0.445483 -0.888260 0.455801 0.425742 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 8.8915 0.5577 0.5578 0.5585 8.8820 0.5549 8.8540 0.5590 0.5591 0.5813 8.8543 0.5817 8.8885 0.5739 0.5438 8.8811 0.5595 0.5545 8.8883 0.5442 0.5743 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 -0.8915 0.4423 0.4422 0.4415 -0.8820 0.4451 -0.8540 0.4410 0.4409 0.4187 -0.8543 0.4183 -0.8885 0.4261 0.4562 -0.8811 0.4405 0.4455 -0.8883 0.4558 0.4257 1.6807 0.8248 0.8254 0.8224 1.6706 0.8236 1.6637 0.8228 0.8146 0.8054 1.6634 0.8057 1.6566 0.8010 0.8185 1.6714 0.8141 0.8232 1.6562 0.8189 0.8013 1.6807 0.8248 0.8254 0.8224 1.6706 0.8236 1.6637 0.8228 0.8146 0.8054 1.6634 0.8057 1.6566 0.8010 0.8185 1.6714 0.8141 0.8232 1.6562 0.8189 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 0.7021 0.7002 0.1133 0.1128 0.1186 0.1211 0.7073 0.6999 0.7380 0.1885 0.1238 0.7082 0.8057 0.8060 0.1239 0.7972 0.6282 0.1879 0.7404 0.6994 0.6279 0.7976 0 1 0 2 0 3 0 7 1 12 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007737009 -533.914930476887 -0.20678 0.02465 -0.18213 -0.72536 0.07756 -0.64779 0.08429 -0.01076 0.07353 0.67692 1.72059 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:-.3736,-1.4149,.1555;-.1346,-.9335,-.6584;-.3056,-.7234,.8407;1.4243,-2.0311,.4916;-1.6964,1.818,-.3095;-2.3391,1.0853,-.3459;-3.0844,-.6297,-.2923;-2.2644,-1.13,-.1452;-1.0858,1.6324,-1.0371;-3.6477,-.8278,.4566;2.3915,-1.9775,.5732;2.7412,-2.5736,-.0909;.4699,.4813,-1.7685;.7729,.425,-2.6756;1.2643,.6752,-1.2046;2.3919,.7815,.0225;1.8147,1.0739,.7419;2.5905,-.148,.2412;-.0842,.987,1.6113;-.7095,1.4273,.9773;-.3377,1.2577,2.4946; 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 394.1083490035 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 3.498e-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:-.3736,-1.4149,.1555;-.1346,-.9335,-.6584;-.3056,-.7234,.8407;1.4243,-2.0311,.4916;-1.6964,1.818,-.3095;-2.3391,1.0853,-.3459;-3.0844,-.6297,-.2923;-2.2644,-1.13,-.1452;-1.0858,1.6324,-1.0371;-3.6477,-.8278,.4566;2.3915,-1.9775,.5732;2.7412,-2.5736,-.0909;.4699,.4813,-1.7685;.7729,.425,-2.6756;1.2643,.6752,-1.2046;2.3919,.7815,.0225;1.8147,1.0739,.7419;2.5905,-.148,.2412;-.0842,.987,1.6113;-.7095,1.4273,.9773;-.3377,1.2577,2.4946; -533.96786720 394.10834900 -928.07621620 -1521.16276747 593.08655127 -1064.70748307 530.73961587 2.00608255 35.000029619988 35.000029619988 70.000059239977 -35.069428862323 -3.123212519228 -38.192641381551 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3794 -530.3447 -530.3331 -530.2455 -530.2359 -529.9177 -529.9038 -30.7045 -30.3627 -30.2859 -30.2356 -30.0829 -29.7810 -29.6019 -16.4909 -16.3989 -16.2747 -16.1077 -15.8866 -15.6871 -15.6665 -13.5211 -12.6035 -12.5103 -12.3499 -12.1879 -11.9219 -11.3318 -10.3631 -10.2338 -10.2265 -10.0987 -9.9674 -9.7510 -9.6383 2.5127 3.7740 3.8862 3.9681 5.6369 5.8163 5.8997 7.5357 7.7829 7.9238 8.3736 8.4279 9.2444 9.3161 21.8284 22.0451 23.2160 23.7478 24.0339 24.0593 24.9063 25.0263 25.3430 25.8961 25.9136 26.1658 26.4879 27.1579 27.8276 27.9188 28.2931 28.4323 28.9235 29.5010 30.3848 30.5307 30.7605 31.3266 32.5481 32.8893 33.2098 33.6413 33.6995 34.8261 34.9037 36.3187 36.9169 37.7420 38.7853 45.2625 47.6014 48.0940 48.2259 48.3413 48.3821 48.4864 48.5390 48.5586 48.5685 48.7125 48.8968 48.9043 48.9373 49.1223 49.1503 49.2444 49.4528 50.0829 50.1886 51.4550 51.6695 52.8208 53.4689 53.7136 54.0751 54.8113 55.0523 66.4116 66.7813 67.4886 67.8621 68.0362 69.7797 69.8550 73.1278 73.2354 73.6584 73.8107 74.2348 74.6678 75.1100 685.6844 689.4647 691.1869 691.6137 692.6104 694.7690 696.1358 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 -0.891637 0.442166 0.442326 0.441380 -0.881983 0.445080 -0.854168 0.441174 0.440987 0.418565 -0.854445 0.418399 -0.888388 0.426036 0.456123 -0.880865 0.440526 0.445448 -0.888314 0.455933 0.425658 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 8.8916 0.5578 0.5577 0.5586 8.8820 0.5549 8.8542 0.5588 0.5590 0.5814 8.8544 0.5816 8.8884 0.5740 0.5439 8.8809 0.5595 0.5546 8.8883 0.5441 0.5743 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 -0.8916 0.4422 0.4423 0.4414 -0.8820 0.4451 -0.8542 0.4412 0.4410 0.4186 -0.8544 0.4184 -0.8884 0.4260 0.4561 -0.8809 0.4405 0.4454 -0.8883 0.4559 0.4257 1.6808 0.8250 0.8253 0.8226 1.6707 0.8235 1.6636 0.8227 0.8144 0.8055 1.6634 0.8056 1.6566 0.8011 0.8186 1.6717 0.8140 0.8232 1.6561 0.8187 0.8014 1.6808 0.8250 0.8253 0.8226 1.6707 0.8235 1.6636 0.8227 0.8144 0.8055 1.6634 0.8056 1.6566 0.8011 0.8186 1.6717 0.8140 0.8232 1.6561 0.8187 0.8014 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7018 0.6997 0.1138 0.1131 0.1192 0.1216 0.7070 0.6997 0.7381 0.1886 0.1239 0.7078 0.8058 0.8059 0.1241 0.7973 0.6280 0.1881 0.7407 0.6992 0.6277 0.7976 0 1 0 2 0 3 0 7 1 12 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007739750 -533.914938296409 -0.20460 0.02530 -0.17930 -0.73422 0.08020 -0.65402 0.08474 -0.01117 0.07358 0.68213 1.73384 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:-.3743,-1.4117,.1563;-.1321,-.9328,-.6586;-.3044,-.7193,.8407;1.4232,-2.0279,.4896;-1.6978,1.8191,-.3093;-2.3399,1.0858,-.3469;-3.0833,-.6286,-.2921;-2.2636,-1.1307,-.1479;-1.0855,1.635,-1.0357;-3.6461,-.8283,.4572;2.3904,-1.9773,.5751;2.7409,-2.5719,-.0889;.4683,.48,-1.7673;.7717,.4205,-2.6742;1.2634,.674,-1.2043;2.3944,.7813,.0216;1.8171,1.0741,.7404;2.5908,-.1495,.2384;-.0838,.9855,1.6114;-.7103,1.4252,.978;-.3408,1.2525,2.4949; 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 394.1696373105 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 3.502e-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 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.3743,-1.4117,.1563;-.1321,-.9328,-.6586;-.3044,-.7193,.8407;1.4232,-2.0279,.4896;-1.6978,1.8191,-.3093;-2.3399,1.0858,-.3469;-3.0833,-.6286,-.2921;-2.2636,-1.1307,-.1479;-1.0855,1.635,-1.0357;-3.6461,-.8283,.4572;2.3904,-1.9773,.5751;2.7409,-2.5719,-.0889;.4683,.48,-1.7673;.7717,.4205,-2.6742;1.2634,.674,-1.2043;2.3944,.7813,.0216;1.8171,1.0741,.7404;2.5908,-.1495,.2384;-.0838,.9855,1.6114;-.7103,1.4252,.978;-.3408,1.2525,2.4949; -533.96792942 394.16963731 -928.13756673 -1521.28176528 593.14419855 -1064.70585626 530.73792685 2.00608587 35.000028014326 35.000028014326 70.000056028651 -35.069179925320 -3.123245903232 -38.192425828552 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3742 -530.3554 -530.3403 -530.2429 -530.2390 -529.9222 -529.9011 -30.7063 -30.3652 -30.2876 -30.2398 -30.0782 -29.7810 -29.6028 -16.4937 -16.4008 -16.2756 -16.1087 -15.8844 -15.6907 -15.6677 -13.5241 -12.6029 -12.5187 -12.3475 -12.1885 -11.9201 -11.3351 -10.3623 -10.2409 -10.2282 -10.0985 -9.9662 -9.7524 -9.6398 2.5110 3.7745 3.8850 3.9632 5.6431 5.8107 5.8975 7.5354 7.7882 7.9303 8.3723 8.4345 9.2340 9.3085 21.8197 22.0370 23.2113 23.7467 24.0358 24.0670 24.9023 25.0332 25.3483 25.8985 25.9075 26.1598 26.4864 27.1557 27.8180 27.9161 28.2940 28.4273 28.9284 29.5023 30.3914 30.5273 30.7668 31.3432 32.5517 32.8910 33.2105 33.6397 33.6976 34.8275 34.9012 36.3306 36.9227 37.7313 38.7892 45.2591 47.6099 48.0903 48.2271 48.3349 48.3824 48.4868 48.5362 48.5610 48.5642 48.7086 48.8995 48.9005 48.9359 49.1209 49.1489 49.2436 49.4552 50.0791 50.1871 51.4428 51.6717 52.8029 53.4597 53.7097 54.0738 54.8108 55.0511 66.4237 66.7843 67.4946 67.8925 68.0383 69.7579 69.8423 73.1275 73.2381 73.6754 73.8112 74.2465 74.6385 75.0893 685.6794 689.4607 691.2006 691.6118 692.6203 694.7699 696.1494 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 -0.892091 0.442009 0.442438 0.441258 -0.881973 0.445218 -0.854318 0.441428 0.440929 0.418516 -0.854375 0.418416 -0.888092 0.426114 0.455872 -0.880702 0.440580 0.445234 -0.888051 0.455819 0.425769 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 8.8921 0.5580 0.5576 0.5587 8.8820 0.5548 8.8543 0.5586 0.5591 0.5815 8.8544 0.5816 8.8881 0.5739 0.5441 8.8807 0.5594 0.5548 8.8881 0.5442 0.5742 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 -0.8921 0.4420 0.4424 0.4413 -0.8820 0.4452 -0.8543 0.4414 0.4409 0.4185 -0.8544 0.4184 -0.8881 0.4261 0.4559 -0.8807 0.4406 0.4452 -0.8881 0.4558 0.4258 1.6804 0.8252 0.8254 0.8228 1.6708 0.8234 1.6635 0.8224 0.8143 0.8055 1.6636 0.8056 1.6571 0.8010 0.8189 1.6719 0.8138 0.8235 1.6566 0.8189 0.8013 1.6804 0.8252 0.8254 0.8228 1.6708 0.8234 1.6635 0.8224 0.8143 0.8055 1.6636 0.8056 1.6571 0.8010 0.8189 1.6719 0.8138 0.8235 1.6566 0.8189 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 0.7014 0.6989 0.1143 0.1131 0.1197 0.1225 0.7067 0.6995 0.7384 0.1886 0.1240 0.7075 0.8058 0.8059 0.1246 0.7973 0.6282 0.1882 0.7410 0.6990 0.6278 0.7976 0 1 0 2 0 3 0 7 1 12 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007743496 -533.914939021905 -0.20266 0.02502 -0.17764 -0.74087 0.08270 -0.65818 0.07599 -0.00963 0.06637 0.68495 1.74101 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:-.3743,-1.4117,.1563;-.1321,-.9328,-.6586;-.3044,-.7193,.8407;1.4232,-2.0279,.4896;-1.6978,1.8191,-.3093;-2.3399,1.0858,-.3469;-3.0833,-.6286,-.2921;-2.2636,-1.1307,-.1479;-1.0855,1.635,-1.0357;-3.6461,-.8283,.4572;2.3904,-1.9773,.5751;2.7409,-2.5719,-.0889;.4683,.48,-1.7673;.7717,.4205,-2.6742;1.2634,.674,-1.2043;2.3944,.7813,.0216;1.8171,1.0741,.7404;2.5908,-.1495,.2384;-.0838,.9855,1.6114;-.7103,1.4252,.978;-.3408,1.2525,2.4949; 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 394.1696373105 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 3.502e-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:-.3743,-1.4117,.1563;-.1321,-.9328,-.6586;-.3044,-.7193,.8407;1.4232,-2.0279,.4896;-1.6978,1.8191,-.3093;-2.3399,1.0858,-.3469;-3.0833,-.6286,-.2921;-2.2636,-1.1307,-.1479;-1.0855,1.635,-1.0357;-3.6461,-.8283,.4572;2.3904,-1.9773,.5751;2.7409,-2.5719,-.0889;.4683,.48,-1.7673;.7717,.4205,-2.6742;1.2634,.674,-1.2043;2.3944,.7813,.0216;1.8171,1.0741,.7404;2.5908,-.1495,.2384;-.0838,.9855,1.6114;-.7103,1.4252,.978;-.3408,1.2525,2.4949; -533.96791936 394.16963731 -928.13755667 -1521.28128699 593.14373032 -1064.70522998 530.73731062 2.00608702 35.000028014149 35.000028014149 70.000056028298 -35.069161828273 -3.123245340491 -38.192407168764 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 -530.3728 -530.3558 -530.3405 -530.2415 -530.2404 -529.9199 -529.8991 -30.7062 -30.3651 -30.2877 -30.2398 -30.0778 -29.7805 -29.6024 -16.4939 -16.4009 -16.2756 -16.1087 -15.8842 -15.6903 -15.6672 -13.5240 -12.6027 -12.5188 -12.3471 -12.1884 -11.9197 -11.3348 -10.3622 -10.2411 -10.2282 -10.0984 -9.9659 -9.7519 -9.6392 2.5110 3.7745 3.8850 3.9632 5.6431 5.8108 5.8976 7.5354 7.7883 7.9303 8.3725 8.4346 9.2340 9.3086 21.8197 22.0370 23.2113 23.7469 24.0359 24.0671 24.9023 25.0333 25.3486 25.8986 25.9076 26.1600 26.4864 27.1557 27.8181 27.9162 28.2941 28.4274 28.9285 29.5023 30.3916 30.5275 30.7669 31.3434 32.5517 32.8911 33.2104 33.6399 33.6977 34.8277 34.9012 36.3309 36.9230 37.7314 38.7894 45.2592 47.6102 48.0905 48.2272 48.3348 48.3825 48.4869 48.5362 48.5611 48.5644 48.7087 48.8998 48.9005 48.9362 49.1209 49.1491 49.2438 49.4555 50.0793 50.1874 51.4428 51.6718 52.8028 53.4597 53.7097 54.0740 54.8108 55.0513 66.4239 66.7844 67.4949 67.8927 68.0385 69.7578 69.8422 73.1276 73.2380 73.6757 73.8116 74.2469 74.6384 75.0892 685.6799 689.4612 691.2007 691.6117 692.6215 694.7710 696.1502 -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 -0.892068 0.441998 0.442432 0.441261 -0.881946 0.445208 -0.854305 0.441423 0.440918 0.418507 -0.854394 0.418425 -0.888098 0.426118 0.455866 -0.880666 0.440567 0.445222 -0.888057 0.455815 0.425772 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 8.8921 0.5580 0.5576 0.5587 8.8819 0.5548 8.8543 0.5586 0.5591 0.5815 8.8544 0.5816 8.8881 0.5739 0.5441 8.8807 0.5594 0.5548 8.8881 0.5442 0.5742 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 -0.8921 0.4420 0.4424 0.4413 -0.8819 0.4452 -0.8543 0.4414 0.4409 0.4185 -0.8544 0.4184 -0.8881 0.4261 0.4559 -0.8807 0.4406 0.4452 -0.8881 0.4558 0.4258 1.6804 0.8252 0.8254 0.8228 1.6708 0.8234 1.6635 0.8224 0.8143 0.8055 1.6636 0.8056 1.6571 0.8010 0.8189 1.6719 0.8138 0.8235 1.6566 0.8189 0.8013 1.6804 0.8252 0.8254 0.8228 1.6708 0.8234 1.6635 0.8224 0.8143 0.8055 1.6636 0.8056 1.6571 0.8010 0.8189 1.6719 0.8138 0.8235 1.6566 0.8189 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 0.7014 0.6989 0.1143 0.1131 0.1197 0.1225 0.7067 0.6995 0.7384 0.1886 0.1240 0.7075 0.8058 0.8059 0.1246 0.7973 0.6282 0.1882 0.7410 0.6990 0.6278 0.7976 0 1 0 2 0 3 0 7 1 12 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 10 11 10 17 12 13 12 14 14 15 15 16 15 17 18 19 18 20 -0.007743496 -533.914928966961 -0.20266 0.02500 -0.17766 -0.74087 0.08277 -0.65810 0.07599 -0.00957 0.06643 0.68489 1.74084