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:-.2549,.6468,-1.8333;.1984,-.0568,-2.3423;.4327,.9771,-1.2343;1.5249,-.9414,.2409;-2.0337,.2911,2.2125;-1.9469,-.1876,1.359;-1.6126,-.8737,-.1693;-1.1751,-.2577,-.8224;-2.9313,.6246,2.2427;-2.2439,-1.3953,-.6672;1.2669,-1.8491,.0109;.3177,-1.8631,.1851;1.0803,-1.5929,-2.6966;1.9474,-1.5437,-3.1002;1.2334,-1.8234,-1.754;1.6097,.9861,.343;1.0413,1.3757,1.0554;2.4747,1.3869,.44;-.0155,2.0477,2.1458;-.4141,2.8422,1.7859;-.7619,1.4142,2.2702; 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 385.4166917346 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 3.135e-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 0.010 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:-.2549,.6468,-1.8333;.1984,-.0568,-2.3423;.4327,.9771,-1.2343;1.5249,-.9414,.2409;-2.0337,.2911,2.2125;-1.9469,-.1876,1.359;-1.6126,-.8737,-.1693;-1.1751,-.2577,-.8224;-2.9313,.6246,2.2427;-2.2439,-1.3953,-.6672;1.2669,-1.8491,.0109;.3177,-1.8631,.1851;1.0803,-1.5929,-2.6966;1.9474,-1.5437,-3.1002;1.2334,-1.8234,-1.754;1.6097,.9861,.343;1.0413,1.3757,1.0554;2.4747,1.3869,.44;-.0155,2.0477,2.1458;-.4141,2.8422,1.7859;-.7619,1.4142,2.2702; -533.96437184 385.41669173 -919.38106358 -1504.05586967 584.67480609 -1064.73902728 530.77465544 2.00600955 34.999994656541 34.999994656541 69.999989313083 -35.078997773371 -3.124463882234 -38.203461655605 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 -530.3602 -530.3385 -530.2213 -530.1644 -529.7902 -529.7746 -529.7638 -30.6337 -30.3954 -30.2554 -29.9451 -29.8479 -29.6894 -29.4194 -16.4729 -16.3342 -16.2161 -16.0745 -15.9024 -15.5560 -15.4678 -13.3163 -13.1288 -12.2986 -12.1074 -11.9218 -11.7447 -11.2134 -10.2725 -10.2426 -10.0849 -9.9034 -9.7652 -9.5684 -9.4713 2.6290 3.7305 3.7458 4.3436 4.6758 5.7084 6.2081 7.6948 7.7075 8.4451 8.9275 9.1869 9.7280 9.9598 21.8892 22.5676 23.2269 23.7473 23.9272 24.0340 24.8462 24.9679 25.0715 25.4159 25.9236 26.4677 26.7527 26.9946 27.4055 27.6288 28.0929 28.6073 29.2528 29.5382 30.1416 31.0187 31.4356 31.7270 32.0713 32.6409 32.7939 33.3688 33.9181 34.3159 34.7422 35.8910 36.8512 36.9422 38.2022 46.5521 47.4136 48.0196 48.1976 48.4495 48.4849 48.5608 48.5876 48.6260 48.6861 48.8072 48.8840 48.9566 49.0504 49.1728 49.3480 49.3949 49.4931 49.6147 50.2482 51.0903 52.3971 52.7619 53.4412 53.6456 54.2164 54.7098 55.1632 66.9211 68.0522 68.4444 69.3541 69.5499 69.7586 70.0315 73.7939 74.0014 74.3772 74.6174 75.3388 76.1062 76.4169 687.3074 688.1382 691.5163 692.8876 694.6218 695.1652 696.4492 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 -0.892094 0.447729 0.436964 0.441184 -0.871624 0.463291 -0.891370 0.459988 0.416315 0.427720 -0.871821 0.431311 -0.870990 0.413879 0.445223 -0.887452 0.465617 0.425335 -0.870825 0.416190 0.465429 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 0.5523 0.5630 0.5588 8.8716 0.5367 8.8914 0.5400 0.5837 0.5723 8.8718 0.5687 8.8710 0.5861 0.5548 8.8875 0.5344 0.5747 8.8708 0.5838 0.5346 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 0.4477 0.4370 0.4412 -0.8716 0.4633 -0.8914 0.4600 0.4163 0.4277 -0.8718 0.4313 -0.8710 0.4139 0.4452 -0.8875 0.4656 0.4253 -0.8708 0.4162 0.4654 1.6636 0.8241 0.8238 0.8222 1.6565 0.8073 1.6539 0.8182 0.8073 0.7989 1.6698 0.8194 1.6480 0.8094 0.8273 1.6618 0.8090 0.8005 1.6633 0.8069 0.8082 1.6636 0.8241 0.8238 0.8222 1.6565 0.8073 1.6539 0.8182 0.8073 0.7989 1.6698 0.8194 1.6480 0.8094 0.8273 1.6618 0.8090 0.8005 1.6633 0.8069 0.8082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6839 0.7263 0.2054 0.1405 0.7183 0.1027 0.6600 0.8060 0.1602 0.1448 0.6093 0.7963 0.7553 0.1572 0.8090 0.6686 0.6303 0.7982 0.1770 0.8057 0.6480 0 1 0 2 0 7 1 12 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 14 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007195900 -533.914356959748 -0.31860 -0.01939 -0.33800 1.03183 -0.07884 0.95299 -0.30552 0.16705 -0.13847 1.02060 2.59415 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:-.2562,.6475,-1.8333;.1962,-.0568,-2.3421;.4315,.977,-1.2341;1.5243,-.9405,.2428;-2.0341,.2924,2.2114;-1.9465,-.188,1.3591;-1.6127,-.8753,-.1699;-1.1763,-.2588,-.8232;-2.9312,.6265,2.2395;-2.2435,-1.3981,-.6672;1.2671,-1.8477,.0099;.3182,-1.8634,.1863;1.0809,-1.5906,-2.6961;1.9482,-1.5434,-3.0994;1.233,-1.8252,-1.7543;1.6098,.9869,.3419;1.0414,1.3737,1.0561;2.475,1.3871,.4397;-.0143,2.0471,2.1462;-.4117,2.8428,1.7886;-.7614,1.4142,2.2699; 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 385.4376525507 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 3.137e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.017 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:-.2562,.6475,-1.8333;.1962,-.0568,-2.3421;.4315,.977,-1.2341;1.5243,-.9405,.2428;-2.0341,.2924,2.2114;-1.9465,-.188,1.3591;-1.6127,-.8753,-.1699;-1.1763,-.2588,-.8232;-2.9312,.6265,2.2395;-2.2435,-1.3981,-.6672;1.2671,-1.8477,.0099;.3182,-1.8634,.1863;1.0809,-1.5906,-2.6961;1.9482,-1.5434,-3.0994;1.233,-1.8252,-1.7543;1.6098,.9869,.3419;1.0414,1.3737,1.0561;2.475,1.3871,.4397;-.0143,2.0471,2.1462;-.4117,2.8428,1.7886;-.7614,1.4142,2.2699; -533.96437505 385.43765255 -919.40202760 -1504.10142844 584.69940085 -1064.73970451 530.77532947 2.00600828 34.999995722232 34.999995722232 69.999991444463 -35.079205321127 -3.124488176061 -38.203693497188 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 -530.3573 -530.3364 -530.2185 -530.1653 -529.7851 -529.7731 -529.7574 -30.6331 -30.3936 -30.2549 -29.9427 -29.8488 -29.6863 -29.4152 -16.4743 -16.3346 -16.2166 -16.0756 -15.8998 -15.5533 -15.4651 -13.3145 -13.1275 -12.2984 -12.1046 -11.9204 -11.7420 -11.2090 -10.2707 -10.2421 -10.0834 -9.9039 -9.7627 -9.5648 -9.4659 2.6312 3.7334 3.7474 4.3467 4.6790 5.7071 6.2148 7.6955 7.7084 8.4493 8.9276 9.1930 9.7297 9.9585 21.8952 22.5674 23.2279 23.7482 23.9299 24.0363 24.8443 24.9714 25.0719 25.4097 25.9265 26.4667 26.7543 26.9955 27.4037 27.6239 28.0962 28.6103 29.2598 29.5432 30.1459 31.0209 31.4396 31.7336 32.0696 32.6474 32.7980 33.3694 33.9181 34.3179 34.7465 35.8948 36.8449 36.9376 38.1983 46.5549 47.4121 48.0234 48.1992 48.4471 48.4872 48.5630 48.5882 48.6272 48.6869 48.8074 48.8861 48.9609 49.0527 49.1749 49.3486 49.3929 49.4964 49.6160 50.2484 51.0954 52.4070 52.7677 53.4399 53.6471 54.2214 54.7085 55.1616 66.9166 68.0555 68.4524 69.3538 69.5550 69.7590 70.0351 73.7978 73.9993 74.3812 74.6314 75.3437 76.1004 76.4057 687.3120 688.1401 691.5168 692.8817 694.6161 695.1633 696.4471 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 -0.892229 0.447899 0.437058 0.441198 -0.871608 0.463264 -0.891417 0.459951 0.416398 0.427677 -0.871966 0.431259 -0.871177 0.413905 0.445464 -0.887452 0.465644 0.425362 -0.870951 0.416298 0.465423 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 8.8922 0.5521 0.5629 0.5588 8.8716 0.5367 8.8914 0.5400 0.5836 0.5723 8.8720 0.5687 8.8712 0.5861 0.5545 8.8875 0.5344 0.5746 8.8710 0.5837 0.5346 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 -0.8922 0.4479 0.4371 0.4412 -0.8716 0.4633 -0.8914 0.4600 0.4164 0.4277 -0.8720 0.4313 -0.8712 0.4139 0.4455 -0.8875 0.4656 0.4254 -0.8710 0.4163 0.4654 1.6636 0.8239 0.8237 0.8222 1.6566 0.8073 1.6538 0.8183 0.8072 0.7990 1.6696 0.8194 1.6478 0.8094 0.8270 1.6619 0.8090 0.8005 1.6631 0.8069 0.8082 1.6636 0.8239 0.8237 0.8222 1.6566 0.8073 1.6538 0.8183 0.8072 0.7990 1.6696 0.8194 1.6478 0.8094 0.8270 1.6619 0.8090 0.8005 1.6631 0.8069 0.8082 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6839 0.7262 0.2054 0.1403 0.7183 0.1029 0.6602 0.8060 0.1602 0.1447 0.6093 0.7964 0.7554 0.1568 0.8090 0.6686 0.6303 0.7982 0.1769 0.8056 0.6480 0 1 0 2 0 7 1 12 3 10 3 15 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 14 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007195686 -533.914358009807 -0.31934 -0.01914 -0.33848 1.02074 -0.07651 0.94424 -0.29875 0.16630 -0.13245 1.01178 2.57173 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:-.2562,.6475,-1.8333;.1962,-.0568,-2.3421;.4315,.977,-1.2341;1.5243,-.9405,.2428;-2.0341,.2924,2.2114;-1.9465,-.188,1.3591;-1.6127,-.8753,-.1699;-1.1763,-.2588,-.8232;-2.9312,.6265,2.2395;-2.2435,-1.3981,-.6672;1.2671,-1.8477,.0099;.3182,-1.8634,.1863;1.0809,-1.5906,-2.6961;1.9482,-1.5434,-3.0994;1.233,-1.8252,-1.7543;1.6098,.9869,.3419;1.0414,1.3737,1.0561;2.475,1.3871,.4397;-.0143,2.0471,2.1462;-.4117,2.8428,1.7886;-.7614,1.4142,2.2699; 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 385.4376525507 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 3.137e-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:-.2562,.6475,-1.8333;.1962,-.0568,-2.3421;.4315,.977,-1.2341;1.5243,-.9405,.2428;-2.0341,.2924,2.2114;-1.9465,-.188,1.3591;-1.6127,-.8753,-.1699;-1.1763,-.2588,-.8232;-2.9312,.6265,2.2395;-2.2435,-1.3981,-.6672;1.2671,-1.8477,.0099;.3182,-1.8634,.1863;1.0809,-1.5906,-2.6961;1.9482,-1.5434,-3.0994;1.233,-1.8252,-1.7543;1.6098,.9869,.3419;1.0414,1.3737,1.0561;2.475,1.3871,.4397;-.0143,2.0471,2.1462;-.4117,2.8428,1.7886;-.7614,1.4142,2.2699; 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