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:-.4046,.7749,-1.6717;.0617,-.0718,-1.6943;.2644,1.4464,-1.4008;2.2268,2.5784,-1.3228;-2.0955,-2.4236,-.2005;-2.2808,-1.4725,-.0501;-2.0212,.2478,.2751;-1.4589,.5411,-.5051;-2.106,-2.819,.6742;-2.7283,.8877,.3713;1.4347,2.5243,-.7863;1.7305,2.1907,.0937;.4609,-1.9386,-.8883;.9514,-2.6693,-1.2667;-.46,-2.2545,-.7395;.4301,-.5801,1.6423;.6445,-1.1299,.8719;-.4331,-.2005,1.4214;2.1733,1.4547,1.5456;1.5693,.6805,1.6422;2.034,1.9948,2.3248; 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 387.0308448961 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 3.033e-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:-.4046,.7749,-1.6717;.0617,-.0718,-1.6943;.2644,1.4464,-1.4008;2.2268,2.5784,-1.3228;-2.0955,-2.4236,-.2005;-2.2808,-1.4725,-.0501;-2.0212,.2478,.2751;-1.4589,.5411,-.5051;-2.106,-2.819,.6742;-2.7283,.8877,.3713;1.4347,2.5243,-.7863;1.7305,2.1907,.0937;.4609,-1.9386,-.8883;.9514,-2.6693,-1.2667;-.46,-2.2545,-.7395;.4301,-.5801,1.6423;.6445,-1.1299,.8719;-.4331,-.2005,1.4214;2.1733,1.4547,1.5456;1.5693,.6805,1.6422;2.034,1.9948,2.3248; -533.96666382 387.03084490 -920.99750871 -1507.34198945 586.34448073 -1064.74038793 530.77372411 2.00601563 35.000049433690 35.000049433690 70.000098867380 -35.080285192775 -3.125666928008 -38.205952120783 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 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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 -530.3942 -530.2865 -530.2843 -529.9418 -529.8956 -529.7826 -529.6512 -30.6475 -30.2750 -30.2180 -30.0182 -29.9173 -29.5598 -29.3396 -16.6453 -16.3542 -16.0237 -15.9758 -15.7732 -15.6644 -15.5850 -13.4254 -12.8115 -12.5181 -12.3139 -11.7387 -11.5727 -11.0763 -10.2965 -10.1930 -10.0763 -9.8398 -9.6703 -9.6222 -9.5321 2.6328 3.7837 3.9822 4.3911 4.6033 5.8668 6.2398 7.6860 7.8205 8.4194 8.8408 9.1899 9.8676 10.4119 22.2101 22.5195 23.3659 23.5121 23.8043 24.0388 24.7106 24.9053 25.3303 25.5760 26.0625 26.3141 26.8507 27.0164 27.4492 27.7112 27.9797 28.4710 29.3999 29.7753 30.1923 31.2930 31.4849 31.8601 32.2478 32.3959 33.2487 33.3296 33.5930 34.0050 35.0935 35.6289 36.8591 37.3937 38.6386 46.6193 46.9881 48.1613 48.3849 48.4443 48.5001 48.5809 48.6639 48.7534 48.8195 48.8783 48.9752 48.9977 49.0648 49.1713 49.2535 49.4133 49.4828 49.7669 50.7364 50.9157 52.4183 53.0803 53.6430 53.7971 54.3457 54.5452 54.8202 67.0578 67.6642 68.7437 69.4884 69.7151 69.8803 70.3094 73.2972 73.7808 74.5893 74.9888 75.8231 76.4224 76.7992 686.8561 688.6000 691.6084 692.9491 694.9476 695.3799 696.6457 -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 -0.900616 0.435480 0.459240 0.416208 -0.860154 0.455833 -0.896568 0.467443 0.420345 0.428426 -0.875713 0.455835 -0.880230 0.426912 0.454499 -0.887656 0.442243 0.437245 -0.876196 0.459936 0.417488 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 8.9006 0.5645 0.5408 0.5838 8.8602 0.5442 8.8966 0.5326 0.5797 0.5716 8.8757 0.5442 8.8802 0.5731 0.5455 8.8877 0.5578 0.5628 8.8762 0.5401 0.5825 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 -0.9006 0.4355 0.4592 0.4162 -0.8602 0.4558 -0.8966 0.4674 0.4203 0.4284 -0.8757 0.4558 -0.8802 0.4269 0.4545 -0.8877 0.4422 0.4372 -0.8762 0.4599 0.4175 1.6482 0.8196 0.8163 0.8066 1.6729 0.8135 1.6590 0.8062 0.8040 0.7995 1.6505 0.8182 1.6622 0.8004 0.8163 1.6550 0.8216 0.8239 1.6526 0.8131 0.8060 1.6482 0.8196 0.8163 0.8066 1.6729 0.8135 1.6590 0.8062 0.8040 0.7995 1.6505 0.8182 1.6622 0.8004 0.8163 1.6550 0.8216 0.8239 1.6526 0.8131 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 0.7394 0.6536 0.2085 0.1618 0.8068 0.6744 0.8037 0.1623 0.1392 0.5950 0.7946 0.6502 0.1666 0.7971 0.6521 0.1039 0.7173 0.7292 0.1639 0.6490 0.8057 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 12 16 15 16 15 17 15 19 18 19 18 20 -0.007254865 -533.915788160621 0.04983 -0.04762 0.00221 -0.34697 -0.02014 -0.36711 0.48911 -0.06594 0.42316 0.56022 1.42396 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:-.4048,.7743,-1.6728;.0615,-.0719,-1.6953;.2635,1.4457,-1.4007;2.2254,2.5812,-1.3219;-2.0953,-2.4242,-.1994;-2.2792,-1.4733,-.0479;-2.0207,.2496,.2746;-1.4605,.5407,-.5075;-2.1061,-2.8201,.674;-2.7291,.8879,.3685;1.4339,2.5249,-.7851;1.731,2.1908,.0939;.4603,-1.9389,-.8887;.9512,-2.67,-1.2659;-.4604,-2.2551,-.7397;.4299,-.5758,1.6416;.6435,-1.1292,.8735;-.4347,-.199,1.4214;2.1746,1.4557,1.546;1.576,.6769,1.6405;2.0334,1.9916,2.3274; 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 387.0222101219 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 3.032e-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 0.014 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.4048,.7743,-1.6728;.0615,-.0719,-1.6953;.2635,1.4457,-1.4007;2.2254,2.5812,-1.3219;-2.0953,-2.4242,-.1994;-2.2792,-1.4733,-.0479;-2.0207,.2496,.2746;-1.4605,.5407,-.5075;-2.1061,-2.8201,.674;-2.7291,.8879,.3685;1.4339,2.5249,-.7851;1.731,2.1908,.0939;.4603,-1.9389,-.8887;.9512,-2.67,-1.2659;-.4604,-2.2551,-.7397;.4299,-.5758,1.6416;.6435,-1.1292,.8735;-.4347,-.199,1.4214;2.1746,1.4557,1.546;1.576,.6769,1.6405;2.0334,1.9916,2.3274; -533.96663662 387.02221012 -920.98884674 -1507.32456295 586.33571621 -1064.74557996 530.77894334 2.00600569 35.000047671089 35.000047671089 70.000095342178 -35.081068094686 -3.125701307766 -38.206769402451 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 -530.3942 -530.2865 -530.2830 -529.9419 -529.8870 -529.7761 -529.6489 -30.6520 -30.2761 -30.2181 -30.0233 -29.9162 -29.5573 -29.3405 -16.6487 -16.3550 -16.0303 -15.9745 -15.7715 -15.6626 -15.5861 -13.4264 -12.8116 -12.5170 -12.3178 -11.7355 -11.5724 -11.0727 -10.2977 -10.1925 -10.0808 -9.8416 -9.6620 -9.6184 -9.5306 2.6343 3.7900 3.9842 4.3956 4.6088 5.8699 6.2417 7.6836 7.8203 8.4267 8.8403 9.1906 9.8748 10.4160 22.2102 22.5203 23.3719 23.5198 23.8057 24.0455 24.7132 24.9042 25.3292 25.5793 26.0659 26.3135 26.8571 27.0221 27.4552 27.7143 27.9795 28.4720 29.3956 29.7809 30.1942 31.2893 31.4795 31.8711 32.2489 32.4045 33.2457 33.3312 33.5993 34.0123 35.0990 35.6206 36.8515 37.3958 38.6341 46.6168 46.9902 48.1579 48.3838 48.4410 48.4984 48.5800 48.6647 48.7502 48.8198 48.8815 48.9779 48.9991 49.0646 49.1761 49.2578 49.4066 49.4821 49.7744 50.7340 50.9152 52.4265 53.0870 53.6488 53.8074 54.3480 54.5401 54.8316 67.0565 67.6839 68.7523 69.4800 69.7137 69.8961 70.3247 73.3100 73.7828 74.5914 75.0075 75.8323 76.4328 76.8105 686.8602 688.6046 691.6074 692.9537 694.9372 695.3750 696.6449 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 -0.900596 0.435532 0.459232 0.416109 -0.860155 0.455677 -0.896582 0.467529 0.420454 0.428460 -0.875747 0.455972 -0.880221 0.426836 0.454465 -0.887932 0.442082 0.437589 -0.876461 0.460217 0.417542 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 8.9006 0.5645 0.5408 0.5839 8.8602 0.5443 8.8966 0.5325 0.5795 0.5715 8.8757 0.5440 8.8802 0.5732 0.5455 8.8879 0.5579 0.5624 8.8765 0.5398 0.5825 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 -0.9006 0.4355 0.4592 0.4161 -0.8602 0.4557 -0.8966 0.4675 0.4205 0.4285 -0.8757 0.4560 -0.8802 0.4268 0.4545 -0.8879 0.4421 0.4376 -0.8765 0.4602 0.4175 1.6482 0.8196 0.8163 0.8066 1.6728 0.8137 1.6590 0.8062 0.8039 0.7995 1.6504 0.8181 1.6621 0.8005 0.8163 1.6546 0.8217 0.8237 1.6523 0.8127 0.8060 1.6482 0.8196 0.8163 0.8066 1.6728 0.8137 1.6590 0.8062 0.8039 0.7995 1.6504 0.8181 1.6621 0.8005 0.8163 1.6546 0.8217 0.8237 1.6523 0.8127 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 0.7395 0.6539 0.2083 0.1615 0.8069 0.6747 0.8037 0.1622 0.1391 0.5951 0.7946 0.6503 0.1664 0.7971 0.6523 0.1036 0.7176 0.7290 0.1636 0.6490 0.8056 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 12 16 15 16 15 17 15 19 18 19 18 20 -0.007253347 -533.915787461686 0.04969 -0.04940 0.00029 -0.36192 -0.01821 -0.38014 0.48931 -0.06525 0.42406 0.56950 1.44755 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:-.4052,.7738,-1.6741;.0611,-.0724,-1.6963;.2629,1.4449,-1.4015;2.2246,2.5832,-1.3202;-2.0951,-2.4251,-.1985;-2.2794,-1.4744,-.0477;-2.0214,.2494,.2736;-1.4588,.5423,-.5059;-2.1067,-2.8209,.6747;-2.73,.8876,.3666;1.4331,2.5247,-.7837;1.7304,2.1908,.0951;.4601,-1.9399,-.8893;.951,-2.6714,-1.2657;-.4606,-2.256,-.7399;.4296,-.5753,1.641;.6434,-1.1278,.8725;-.4336,-.1958,1.42;2.1766,1.4541,1.5465;1.5738,.6787,1.6418;2.0374,1.9911,2.3275; 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 386.9863892305 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 3.033e-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:-.4052,.7738,-1.6741;.0611,-.0724,-1.6963;.2629,1.4449,-1.4015;2.2246,2.5832,-1.3202;-2.0951,-2.4251,-.1985;-2.2794,-1.4744,-.0477;-2.0214,.2494,.2736;-1.4588,.5423,-.5059;-2.1067,-2.8209,.6747;-2.73,.8876,.3666;1.4331,2.5247,-.7837;1.7304,2.1908,.0951;.4601,-1.9399,-.8893;.951,-2.6714,-1.2657;-.4606,-2.256,-.7399;.4296,-.5753,1.641;.6434,-1.1278,.8725;-.4336,-.1958,1.42;2.1766,1.4541,1.5465;1.5738,.6787,1.6418;2.0374,1.9911,2.3275; -533.96661555 386.98638923 -920.95300478 -1507.25037144 586.29736666 -1064.74725105 530.78063551 2.00600244 35.000048987450 35.000048987450 70.000097974900 -35.081252809077 -3.125684316795 -38.206937125872 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 -530.3917 -530.2839 -530.2823 -529.9444 -529.8889 -529.7775 -529.6521 -30.6513 -30.2768 -30.2196 -30.0243 -29.9184 -29.5599 -29.3443 -16.6473 -16.3545 -16.0320 -15.9751 -15.7717 -15.6660 -15.5893 -13.4247 -12.8116 -12.5166 -12.3177 -11.7363 -11.5740 -11.0762 -10.2963 -10.1924 -10.0789 -9.8413 -9.6663 -9.6208 -9.5345 2.6350 3.7887 3.9852 4.3977 4.6080 5.8671 6.2408 7.6831 7.8213 8.4248 8.8401 9.1910 9.8739 10.4097 22.2116 22.5233 23.3767 23.5183 23.8072 24.0489 24.7152 24.9052 25.3350 25.5801 26.0654 26.3113 26.8577 27.0248 27.4511 27.7206 27.9843 28.4715 29.3943 29.7740 30.1912 31.2861 31.4825 31.8693 32.2499 32.3995 33.2438 33.3256 33.5941 34.0120 35.1031 35.6180 36.8595 37.3905 38.6377 46.6145 46.9889 48.1593 48.3832 48.4420 48.4993 48.5795 48.6662 48.7497 48.8211 48.8789 48.9746 48.9961 49.0635 49.1705 49.2558 49.4066 49.4829 49.7703 50.7328 50.9164 52.4241 53.0900 53.6484 53.8044 54.3512 54.5397 54.8287 67.0529 67.6885 68.7482 69.4915 69.7229 69.8931 70.3298 73.3115 73.7782 74.5933 75.0047 75.8293 76.4384 76.7909 686.8613 688.6024 691.6034 692.9532 694.9356 695.3812 696.6408 -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 -0.900393 0.435571 0.459149 0.416178 -0.860206 0.455739 -0.896554 0.467372 0.420506 0.428450 -0.875786 0.455813 -0.880250 0.426824 0.454520 -0.887762 0.442156 0.437512 -0.876337 0.460062 0.417435 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 8.9004 0.5644 0.5409 0.5838 8.8602 0.5443 8.8966 0.5326 0.5795 0.5715 8.8758 0.5442 8.8802 0.5732 0.5455 8.8878 0.5578 0.5625 8.8763 0.5399 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 -0.9004 0.4356 0.4591 0.4162 -0.8602 0.4557 -0.8966 0.4674 0.4205 0.4285 -0.8758 0.4558 -0.8802 0.4268 0.4545 -0.8878 0.4422 0.4375 -0.8763 0.4601 0.4174 1.6485 0.8195 0.8164 0.8066 1.6728 0.8136 1.6589 0.8064 0.8038 0.7995 1.6503 0.8183 1.6620 0.8005 0.8163 1.6548 0.8216 0.8237 1.6524 0.8129 0.8061 1.6485 0.8195 0.8164 0.8066 1.6728 0.8136 1.6589 0.8064 0.8038 0.7995 1.6503 0.8183 1.6620 0.8005 0.8163 1.6548 0.8216 0.8237 1.6524 0.8129 0.8061 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7395 0.6542 0.2084 0.1613 0.8069 0.6748 0.8036 0.1621 0.1389 0.5953 0.7947 0.6505 0.1665 0.7972 0.6524 0.1036 0.7175 0.7290 0.1638 0.6490 0.8057 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 12 16 15 16 15 17 15 19 18 19 18 20 -0.007252449 -533.915790552940 0.05028 -0.04995 0.00033 -0.35234 -0.02095 -0.37329 0.49121 -0.06605 0.42515 0.56577 1.43808 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:-.4052,.7738,-1.6741;.0611,-.0724,-1.6963;.2629,1.4449,-1.4015;2.2246,2.5832,-1.3202;-2.0951,-2.4251,-.1985;-2.2794,-1.4744,-.0477;-2.0214,.2494,.2736;-1.4588,.5423,-.5059;-2.1067,-2.8209,.6747;-2.73,.8876,.3666;1.4331,2.5247,-.7837;1.7304,2.1908,.0951;.4601,-1.9399,-.8893;.951,-2.6714,-1.2657;-.4606,-2.256,-.7399;.4296,-.5753,1.641;.6434,-1.1278,.8725;-.4336,-.1958,1.42;2.1766,1.4541,1.5465;1.5738,.6787,1.6418;2.0374,1.9911,2.3275; 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 386.9863892305 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 3.033e-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:-.4052,.7738,-1.6741;.0611,-.0724,-1.6963;.2629,1.4449,-1.4015;2.2246,2.5832,-1.3202;-2.0951,-2.4251,-.1985;-2.2794,-1.4744,-.0477;-2.0214,.2494,.2736;-1.4588,.5423,-.5059;-2.1067,-2.8209,.6747;-2.73,.8876,.3666;1.4331,2.5247,-.7837;1.7304,2.1908,.0951;.4601,-1.9399,-.8893;.951,-2.6714,-1.2657;-.4606,-2.256,-.7399;.4296,-.5753,1.641;.6434,-1.1278,.8725;-.4336,-.1958,1.42;2.1766,1.4541,1.5465;1.5738,.6787,1.6418;2.0374,1.9911,2.3275; -533.96661908 386.98638923 -920.95300831 -1507.25059089 586.29758258 -1064.74747604 530.78085696 2.00600203 35.000048987606 35.000048987606 70.000097975212 -35.081259231969 -3.125684565894 -38.206943797863 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 -530.3913 -530.2857 -530.2832 -529.9447 -529.8875 -529.7784 -529.6522 -30.6515 -30.2769 -30.2197 -30.0245 -29.9186 -29.5599 -29.3444 -16.6474 -16.3546 -16.0323 -15.9750 -15.7718 -15.6661 -15.5894 -13.4249 -12.8116 -12.5166 -12.3180 -11.7363 -11.5741 -11.0763 -10.2962 -10.1927 -10.0794 -9.8412 -9.6661 -9.6211 -9.5346 2.6350 3.7887 3.9852 4.3975 4.6079 5.8671 6.2408 7.6830 7.8212 8.4247 8.8401 9.1909 9.8738 10.4096 22.2116 22.5233 23.3766 23.5183 23.8071 24.0488 24.7152 24.9051 25.3350 25.5800 26.0652 26.3113 26.8575 27.0248 27.4510 27.7207 27.9844 28.4715 29.3943 29.7738 30.1911 31.2861 31.4824 31.8691 32.2497 32.3994 33.2439 33.3255 33.5939 34.0120 35.1029 35.6181 36.8593 37.3905 38.6376 46.6142 46.9889 48.1591 48.3831 48.4418 48.4993 48.5796 48.6663 48.7495 48.8210 48.8788 48.9745 48.9959 49.0635 49.1704 49.2557 49.4064 49.4829 49.7704 50.7326 50.9163 52.4241 53.0899 53.6483 53.8045 54.3511 54.5396 54.8286 67.0528 67.6882 68.7482 69.4917 69.7230 69.8930 70.3296 73.3113 73.7781 74.5933 75.0047 75.8293 76.4382 76.7907 686.8607 688.6026 691.6030 692.9525 694.9351 695.3816 696.6405 -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 -0.900394 0.435573 0.459149 0.416185 -0.860233 0.455750 -0.896562 0.467374 0.420517 0.428454 -0.875799 0.455814 -0.880243 0.426821 0.454521 -0.887765 0.442159 0.437511 -0.876315 0.460053 0.417427 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 8.9004 0.5644 0.5409 0.5838 8.8602 0.5442 8.8966 0.5326 0.5795 0.5715 8.8758 0.5442 8.8802 0.5732 0.5455 8.8878 0.5578 0.5625 8.8763 0.5399 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 -0.9004 0.4356 0.4591 0.4162 -0.8602 0.4558 -0.8966 0.4674 0.4205 0.4285 -0.8758 0.4558 -0.8802 0.4268 0.4545 -0.8878 0.4422 0.4375 -0.8763 0.4601 0.4174 1.6485 0.8195 0.8164 0.8066 1.6728 0.8136 1.6589 0.8064 0.8038 0.7995 1.6503 0.8183 1.6620 0.8005 0.8162 1.6548 0.8216 0.8237 1.6524 0.8129 0.8061 1.6485 0.8195 0.8164 0.8066 1.6728 0.8136 1.6589 0.8064 0.8038 0.7995 1.6503 0.8183 1.6620 0.8005 0.8162 1.6548 0.8216 0.8237 1.6524 0.8129 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7395 0.6542 0.2084 0.1613 0.8069 0.6748 0.8036 0.1621 0.1389 0.5953 0.7947 0.6505 0.1665 0.7972 0.6524 0.1036 0.7175 0.7290 0.1638 0.6490 0.8057 0 1 0 2 0 7 2 10 3 10 4 5 4 8 4 14 5 6 6 7 6 9 10 11 11 18 12 13 12 14 12 16 15 16 15 17 15 19 18 19 18 20 -0.007252449 -533.915794081364 0.05028 -0.04991 0.00037 -0.35234 -0.02102 -0.37336 0.49121 -0.06608 0.42513 0.56580 1.43815