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:.0048,1.8009,-1.0109;.9673,1.9498,-1.0146;-.2092,1.671,-.0785;2.693,.7946,-.2734;-2.3549,-.7286,1.6861;-2.4109,-1.0828,.7573;-2.3092,-1.7138,-.7399;-2.9783,-1.4002,-1.3502;-2.3899,-1.5007,2.2533;-1.438,-1.4421,-1.1332;2.8077,1.5778,-.8402;3.0855,1.2324,-1.6908;.0032,-.8405,-1.6744;.7016,-1.1069,-1.0663;-.0479,.1361,-1.5622;-.1536,.6548,1.767;-.1691,1.2381,2.5271;-1.0025,.129,1.7812;1.9514,-.6068,.6802;1.2223,-.1772,1.1795;2.4372,-1.1488,1.3029; 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 385.3916587627 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 2.878e-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:.0048,1.8009,-1.0109;.9673,1.9498,-1.0146;-.2092,1.671,-.0785;2.693,.7946,-.2734;-2.3549,-.7286,1.6861;-2.4109,-1.0828,.7573;-2.3092,-1.7138,-.7399;-2.9783,-1.4002,-1.3502;-2.3899,-1.5007,2.2533;-1.438,-1.4421,-1.1332;2.8077,1.5778,-.8402;3.0855,1.2324,-1.6908;.0032,-.8405,-1.6744;.7016,-1.1069,-1.0663;-.0479,.1361,-1.5622;-.1536,.6548,1.767;-.1691,1.2381,2.5271;-1.0025,.129,1.7812;1.9514,-.6068,.6802;1.2223,-.1772,1.1795;2.4372,-1.1488,1.3029; -533.96373011 385.39165876 -919.35538888 -1503.99776315 584.64237427 -1064.75032482 530.78659471 2.00598571 34.999973328852 34.999973328852 69.999946657704 -35.081211055202 -3.124771770302 -38.205982825504 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 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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 0.0000 0.0000 -530.5526 -530.5486 -530.1742 -529.9650 -529.9093 -529.6642 -529.5708 -30.7832 -30.4568 -30.1881 -29.9997 -29.8838 -29.5823 -29.2914 -16.7605 -16.5784 -16.1356 -15.9041 -15.8594 -15.4704 -15.4094 -13.5146 -13.0776 -12.3665 -12.0615 -11.9700 -11.5852 -11.1370 -10.4539 -10.3826 -10.0564 -9.8347 -9.7858 -9.5116 -9.3011 2.5323 3.5986 4.0181 4.3230 4.5902 5.5807 6.2179 7.5809 7.8388 8.4157 8.8649 9.1503 9.8787 10.3408 22.2127 22.5142 22.8274 23.5238 23.6601 24.0348 24.6193 24.8226 25.0966 25.9301 26.3287 26.3917 26.5337 26.9935 27.4039 27.8861 28.2495 28.5340 28.8155 29.4243 29.8434 30.8892 31.4468 31.9503 32.4976 32.6866 32.7956 33.0387 33.6898 34.0321 34.5586 36.1629 36.6072 37.6135 38.1386 46.8737 47.5988 48.1213 48.2518 48.2986 48.4314 48.5370 48.5623 48.6183 48.6973 48.7636 48.8763 49.0589 49.1828 49.2110 49.4085 49.4515 49.5741 49.8848 50.2703 51.0514 51.5208 52.3729 53.2676 53.8990 54.2501 54.8345 54.9410 67.0231 67.8817 68.8385 69.0502 69.4441 69.7367 70.2338 73.5166 73.9742 74.5288 75.1454 75.3332 76.5853 77.5623 687.2075 688.4120 691.9843 692.1685 695.0677 695.6113 696.3296 -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 -0.877905 0.439229 0.426814 0.443170 -0.880093 0.466508 -0.883201 0.421701 0.419439 0.463902 -0.856619 0.416928 -0.891024 0.428016 0.446396 -0.892438 0.428711 0.472133 -0.880596 0.463601 0.425328 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 8.8779 0.5608 0.5732 0.5568 8.8801 0.5335 8.8832 0.5783 0.5806 0.5361 8.8566 0.5831 8.8910 0.5720 0.5536 8.8924 0.5713 0.5279 8.8806 0.5364 0.5747 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 -0.8779 0.4392 0.4268 0.4432 -0.8801 0.4665 -0.8832 0.4217 0.4194 0.4639 -0.8566 0.4169 -0.8910 0.4280 0.4464 -0.8924 0.4287 0.4721 -0.8806 0.4636 0.4253 1.6645 0.8279 0.8268 0.8221 1.6548 0.8091 1.6515 0.8027 0.8041 0.8120 1.6624 0.8063 1.6512 0.8215 0.8296 1.6580 0.7980 0.8035 1.6601 0.8065 0.8013 1.6645 0.8279 0.8268 0.8221 1.6548 0.8091 1.6515 0.8027 0.8041 0.8120 1.6624 0.8063 1.6512 0.8215 0.8296 1.6580 0.7980 0.8035 1.6601 0.8065 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 0.7055 0.7499 0.1664 0.1240 0.7036 0.1164 0.6226 0.8038 0.1949 0.1864 0.8022 0.6289 0.1826 0.8074 0.7604 0.6630 0.7949 0.6058 0.1452 0.6549 0.7985 0 1 0 2 0 14 1 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007185529 -533.914626152162 0.46776 -0.09441 0.37335 -0.82869 0.06492 -0.76377 1.57840 -0.10324 1.47516 1.70259 4.32765 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:.0043,1.8024,-1.0103;.9677,1.9465,-1.015;-.2093,1.6713,-.0778;2.6919,.7972,-.2733;-2.355,-.729,1.6858;-2.4106,-1.0827,.7568;-2.3101,-1.7148,-.74;-2.979,-1.4017,-1.351;-2.3906,-1.501,2.253;-1.4387,-1.4429,-1.1324;2.8099,1.5784,-.8413;3.0865,1.2313,-1.691;.0017,-.8393,-1.6732;.701,-1.1065,-1.0661;-.0466,.1377,-1.5623;-.1534,.6532,1.7681;-.1686,1.2377,2.5272;-1.0043,.1306,1.7805;1.9523,-.6073,.6799;1.2244,-.1754,1.1794;2.4371,-1.1494,1.3031; 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 385.3270481220 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 2.875e-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:.0043,1.8024,-1.0103;.9677,1.9465,-1.015;-.2093,1.6713,-.0778;2.6919,.7972,-.2733;-2.355,-.729,1.6858;-2.4106,-1.0827,.7568;-2.3101,-1.7148,-.74;-2.979,-1.4017,-1.351;-2.3906,-1.501,2.253;-1.4387,-1.4429,-1.1324;2.8099,1.5784,-.8413;3.0865,1.2313,-1.691;.0017,-.8393,-1.6732;.701,-1.1065,-1.0661;-.0466,.1377,-1.5623;-.1534,.6532,1.7681;-.1686,1.2377,2.5272;-1.0043,.1306,1.7805;1.9523,-.6073,.6799;1.2244,-.1754,1.1794;2.4371,-1.1494,1.3031; -533.96370599 385.32704812 -919.29075411 -1503.86301797 584.57226386 -1064.74999281 530.78628682 2.00598625 34.999973258483 34.999973258483 69.999946516966 -35.081168652672 -3.124741893103 -38.205910545775 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 -530.5539 -530.5487 -530.1721 -529.9708 -529.9093 -529.6685 -529.5774 -30.7828 -30.4572 -30.1883 -30.0078 -29.8861 -29.5845 -29.2936 -16.7592 -16.5822 -16.1364 -15.9167 -15.8601 -15.4698 -15.4129 -13.5161 -13.0792 -12.3661 -12.0631 -11.9705 -11.5882 -11.1395 -10.4560 -10.3826 -10.0541 -9.8354 -9.7913 -9.5148 -9.3070 2.5297 3.5983 4.0172 4.3227 4.5908 5.5764 6.2117 7.5790 7.8367 8.4121 8.8614 9.1461 9.8800 10.3421 22.2133 22.5147 22.8305 23.5235 23.6600 24.0317 24.6191 24.8248 25.1002 25.9342 26.3250 26.3906 26.5325 26.9939 27.4000 27.8794 28.2437 28.5266 28.8118 29.4219 29.8373 30.8818 31.4408 31.9503 32.4980 32.6872 32.8030 33.0499 33.6911 34.0293 34.5454 36.1562 36.6035 37.6259 38.1409 46.8665 47.5963 48.1229 48.2509 48.2954 48.4331 48.5344 48.5607 48.6157 48.6968 48.7653 48.8718 49.0562 49.1839 49.2077 49.4081 49.4540 49.5722 49.8854 50.2675 51.0406 51.5167 52.3746 53.2675 53.8967 54.2475 54.8422 54.9411 67.0305 67.8868 68.8313 69.0469 69.4428 69.7364 70.2304 73.5342 73.9604 74.5144 75.1309 75.3484 76.6030 77.5623 687.2067 688.4071 691.9933 692.1671 695.0630 695.6109 696.3281 -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 -0.877634 0.438962 0.426693 0.443100 -0.880250 0.466538 -0.883176 0.421716 0.419537 0.464004 -0.856500 0.417077 -0.891057 0.428024 0.446259 -0.892633 0.428679 0.472341 -0.880675 0.463584 0.425412 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 8.8776 0.5610 0.5733 0.5569 8.8802 0.5335 8.8832 0.5783 0.5805 0.5360 8.8565 0.5829 8.8911 0.5720 0.5537 8.8926 0.5713 0.5277 8.8807 0.5364 0.5746 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 -0.8776 0.4390 0.4267 0.4431 -0.8802 0.4665 -0.8832 0.4217 0.4195 0.4640 -0.8565 0.4171 -0.8911 0.4280 0.4463 -0.8926 0.4287 0.4723 -0.8807 0.4636 0.4254 1.6647 0.8281 0.8269 0.8222 1.6546 0.8090 1.6516 0.8027 0.8040 0.8118 1.6626 0.8062 1.6510 0.8214 0.8297 1.6578 0.7980 0.8033 1.6601 0.8065 0.8012 1.6647 0.8281 0.8269 0.8222 1.6546 0.8090 1.6516 0.8027 0.8040 0.8118 1.6626 0.8062 1.6510 0.8214 0.8297 1.6578 0.7980 0.8033 1.6601 0.8065 0.8012 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7055 0.7500 0.1666 0.1243 0.7037 0.1164 0.6225 0.8038 0.1949 0.1864 0.8022 0.6290 0.1824 0.8073 0.7604 0.6630 0.7949 0.6056 0.1451 0.6550 0.7984 0 1 0 2 0 14 1 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007184283 -533.914631683082 0.46736 -0.09452 0.37283 -0.82783 0.06389 -0.76394 1.57567 -0.10357 1.47210 1.69991 4.32083 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:.005,1.8022,-1.0102;.9682,1.948,-1.0146;-.209,1.6719,-.0777;2.694,.7976,-.2735;-2.3551,-.7286,1.6853;-2.4109,-1.0829,.7565;-2.3103,-1.7153,-.7401;-2.9795,-1.403,-1.3511;-2.3916,-1.5,2.2532;-1.4392,-1.4429,-1.1328;2.8096,1.5782,-.8423;3.0877,1.2313,-1.6914;.0016,-.8392,-1.673;.7004,-1.106,-1.0652;-.0486,.1376,-1.5611;-.1539,.654,1.7671;-.1688,1.2372,2.5272;-1.0028,.1282,1.7809;1.9533,-.6058,.6803;1.2233,-.1769,1.1794;2.4372,-1.1493,1.3031; 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 385.3345509566 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 2.877e-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:.005,1.8022,-1.0102;.9682,1.948,-1.0146;-.209,1.6719,-.0777;2.694,.7976,-.2735;-2.3551,-.7286,1.6853;-2.4109,-1.0829,.7565;-2.3103,-1.7153,-.7401;-2.9795,-1.403,-1.3511;-2.3916,-1.5,2.2532;-1.4392,-1.4429,-1.1328;2.8096,1.5782,-.8423;3.0877,1.2313,-1.6914;.0016,-.8392,-1.673;.7004,-1.106,-1.0652;-.0486,.1376,-1.5611;-.1539,.654,1.7671;-.1688,1.2372,2.5272;-1.0028,.1282,1.7809;1.9533,-.6058,.6803;1.2233,-.1769,1.1794;2.4372,-1.1493,1.3031; -533.96371512 385.33455096 -919.29826608 -1503.88171964 584.58345357 -1064.75046312 530.78674800 2.00598539 34.999973559455 34.999973559455 69.999947118909 -35.081243455955 -3.124757920640 -38.206001376595 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 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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 0.0000 -530.5521 -530.5479 -530.1745 -529.9677 -529.9097 -529.6661 -529.5712 -30.7821 -30.4569 -30.1879 -30.0058 -29.8852 -29.5827 -29.2902 -16.7580 -16.5804 -16.1385 -15.9169 -15.8601 -15.4679 -15.4086 -13.5143 -13.0775 -12.3668 -12.0611 -11.9693 -11.5846 -11.1374 -10.4531 -10.3826 -10.0566 -9.8356 -9.7891 -9.5122 -9.3024 2.5316 3.5988 4.0178 4.3255 4.5898 5.5782 6.2142 7.5814 7.8393 8.4132 8.8639 9.1484 9.8806 10.3407 22.2150 22.5159 22.8311 23.5272 23.6591 24.0321 24.6214 24.8238 25.0985 25.9293 26.3276 26.3937 26.5318 26.9936 27.4001 27.8826 28.2465 28.5304 28.8096 29.4256 29.8421 30.8857 31.4440 31.9499 32.4971 32.6882 32.7966 33.0430 33.6893 34.0329 34.5530 36.1539 36.6064 37.6163 38.1419 46.8706 47.5986 48.1217 48.2508 48.2979 48.4328 48.5359 48.5634 48.6165 48.6957 48.7647 48.8735 49.0574 49.1846 49.2108 49.4079 49.4548 49.5723 49.8852 50.2695 51.0464 51.5247 52.3759 53.2676 53.8997 54.2483 54.8387 54.9415 67.0271 67.8908 68.8347 69.0488 69.4442 69.7340 70.2332 73.5315 73.9674 74.5261 75.1373 75.3378 76.5914 77.5644 687.2073 688.4093 691.9887 692.1661 695.0641 695.6146 696.3300 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 -0.877770 0.439133 0.426783 0.443260 -0.880164 0.466537 -0.883177 0.421721 0.419492 0.463948 -0.856643 0.417112 -0.891033 0.427909 0.446366 -0.892523 0.428693 0.472200 -0.880633 0.463471 0.425317 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 8.8778 0.5609 0.5732 0.5567 8.8802 0.5335 8.8832 0.5783 0.5805 0.5361 8.8566 0.5829 8.8910 0.5721 0.5536 8.8925 0.5713 0.5278 8.8806 0.5365 0.5747 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 -0.8778 0.4391 0.4268 0.4433 -0.8802 0.4665 -0.8832 0.4217 0.4195 0.4639 -0.8566 0.4171 -0.8910 0.4279 0.4464 -0.8925 0.4287 0.4722 -0.8806 0.4635 0.4253 1.6646 0.8280 0.8268 0.8221 1.6547 0.8090 1.6516 0.8027 0.8041 0.8119 1.6625 0.8062 1.6511 0.8215 0.8296 1.6579 0.7980 0.8034 1.6600 0.8066 0.8013 1.6646 0.8280 0.8268 0.8221 1.6547 0.8090 1.6516 0.8027 0.8041 0.8119 1.6625 0.8062 1.6511 0.8215 0.8296 1.6579 0.7980 0.8034 1.6600 0.8066 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 0.7054 0.7499 0.1666 0.1241 0.7037 0.1162 0.6224 0.8038 0.1950 0.1865 0.8022 0.6290 0.1825 0.8073 0.7605 0.6629 0.7949 0.6057 0.1452 0.6551 0.7985 0 1 0 2 0 14 1 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007183914 -533.914633622813 0.46599 -0.09439 0.37161 -0.83254 0.06524 -0.76729 1.58054 -0.10467 1.47587 1.70441 4.33228 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:.005,1.8022,-1.0102;.9682,1.948,-1.0146;-.209,1.6719,-.0777;2.694,.7976,-.2735;-2.3551,-.7286,1.6853;-2.4109,-1.0829,.7565;-2.3103,-1.7153,-.7401;-2.9795,-1.403,-1.3511;-2.3916,-1.5,2.2532;-1.4392,-1.4429,-1.1328;2.8096,1.5782,-.8423;3.0877,1.2313,-1.6914;.0016,-.8392,-1.673;.7004,-1.106,-1.0652;-.0486,.1376,-1.5611;-.1539,.654,1.7671;-.1688,1.2372,2.5272;-1.0028,.1282,1.7809;1.9533,-.6058,.6803;1.2233,-.1769,1.1794;2.4372,-1.1493,1.3031; 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 385.3345509566 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 2.877e-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:.005,1.8022,-1.0102;.9682,1.948,-1.0146;-.209,1.6719,-.0777;2.694,.7976,-.2735;-2.3551,-.7286,1.6853;-2.4109,-1.0829,.7565;-2.3103,-1.7153,-.7401;-2.9795,-1.403,-1.3511;-2.3916,-1.5,2.2532;-1.4392,-1.4429,-1.1328;2.8096,1.5782,-.8423;3.0877,1.2313,-1.6914;.0016,-.8392,-1.673;.7004,-1.106,-1.0652;-.0486,.1376,-1.5611;-.1539,.654,1.7671;-.1688,1.2372,2.5272;-1.0028,.1282,1.7809;1.9533,-.6058,.6803;1.2233,-.1769,1.1794;2.4372,-1.1493,1.3031; -533.96371720 385.33455096 -919.29826816 -1503.88179455 584.58352639 -1064.75059280 530.78687560 2.00598515 34.999973559102 34.999973559102 69.999947118205 -35.081247268138 -3.124758074769 -38.206005342907 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 -530.5516 -530.5481 -530.1741 -529.9707 -529.9097 -529.6653 -529.5707 -30.7821 -30.4568 -30.1879 -30.0063 -29.8852 -29.5827 -29.2899 -16.7579 -16.5804 -16.1384 -15.9175 -15.8602 -15.4676 -15.4084 -13.5143 -13.0774 -12.3668 -12.0614 -11.9692 -11.5848 -11.1374 -10.4531 -10.3825 -10.0565 -9.8357 -9.7898 -9.5120 -9.3023 2.5316 3.5987 4.0178 4.3254 4.5897 5.5782 6.2143 7.5813 7.8393 8.4133 8.8639 9.1485 9.8806 10.3407 22.2150 22.5160 22.8311 23.5271 23.6591 24.0322 24.6214 24.8239 25.0985 25.9290 26.3277 26.3935 26.5318 26.9935 27.4001 27.8827 28.2466 28.5303 28.8096 29.4256 29.8422 30.8856 31.4438 31.9499 32.4972 32.6882 32.7968 33.0429 33.6893 34.0327 34.5531 36.1539 36.6064 37.6164 38.1419 46.8705 47.5986 48.1217 48.2510 48.2980 48.4328 48.5358 48.5633 48.6165 48.6957 48.7646 48.8733 49.0574 49.1846 49.2109 49.4079 49.4550 49.5721 49.8852 50.2695 51.0465 51.5245 52.3760 53.2677 53.8998 54.2483 54.8384 54.9417 67.0272 67.8903 68.8349 69.0488 69.4443 69.7340 70.2333 73.5312 73.9676 74.5260 75.1375 75.3379 76.5914 77.5644 687.2069 688.4094 691.9876 692.1663 695.0640 695.6149 696.3303 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 -0.877765 0.439136 0.426781 0.443277 -0.880156 0.466536 -0.883177 0.421721 0.419489 0.463945 -0.856686 0.417131 -0.891026 0.427906 0.446364 -0.892527 0.428694 0.472198 -0.880622 0.463468 0.425313 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 8.8778 0.5609 0.5732 0.5567 8.8802 0.5335 8.8832 0.5783 0.5805 0.5361 8.8567 0.5829 8.8910 0.5721 0.5536 8.8925 0.5713 0.5278 8.8806 0.5365 0.5747 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 -0.8778 0.4391 0.4268 0.4433 -0.8802 0.4665 -0.8832 0.4217 0.4195 0.4639 -0.8567 0.4171 -0.8910 0.4279 0.4464 -0.8925 0.4287 0.4722 -0.8806 0.4635 0.4253 1.6646 0.8280 0.8268 0.8220 1.6547 0.8090 1.6516 0.8027 0.8041 0.8119 1.6624 0.8062 1.6511 0.8215 0.8296 1.6579 0.7980 0.8034 1.6600 0.8066 0.8013 1.6646 0.8280 0.8268 0.8220 1.6547 0.8090 1.6516 0.8027 0.8041 0.8119 1.6624 0.8062 1.6511 0.8215 0.8296 1.6579 0.7980 0.8034 1.6600 0.8066 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 0.7054 0.7499 0.1666 0.1241 0.7037 0.1162 0.6224 0.8038 0.1950 0.1865 0.8022 0.6290 0.1825 0.8073 0.7605 0.6629 0.7949 0.6057 0.1452 0.6551 0.7985 0 1 0 2 0 14 1 10 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 9 12 10 11 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007183914 -533.914635706609 0.46599 -0.09440 0.37159 -0.83254 0.06526 -0.76728 1.58054 -0.10473 1.47581 1.70435 4.33212