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:.0324,1.1973,-1.7217;-.1336,1.869,-2.3837;-.6757,1.2754,-1.0518;1.6473,.9642,-.424;-1.7228,1.0924,.386;-1.7207,.0832,.4438;-1.602,-1.4773,.3901;-.7675,-1.7164,.8231;-2.643,1.3613,.4177;-1.39,-1.6624,-.5491;2.0555,.6712,.4006;1.5542,1.1357,1.0989;-.2886,-1.7014,-2.0274;.4499,-1.9863,-1.4729;-.1357,-.755,-2.1563;1.2352,-1.8611,.5132;1.6009,-.942,.5129;1.8872,-2.4105,.949;.2826,1.9076,2.1346;.3214,2.8635,2.1326;-.5212,1.6713,1.6372; 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 395.7774133541 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 2.974e-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:.0324,1.1973,-1.7217;-.1336,1.869,-2.3837;-.6757,1.2754,-1.0518;1.6473,.9642,-.424;-1.7228,1.0924,.386;-1.7207,.0832,.4438;-1.602,-1.4773,.3901;-.7675,-1.7164,.8231;-2.643,1.3613,.4177;-1.39,-1.6624,-.5491;2.0555,.6712,.4006;1.5542,1.1357,1.0989;-.2886,-1.7014,-2.0274;.4499,-1.9863,-1.4729;-.1357,-.755,-2.1563;1.2352,-1.8611,.5132;1.6009,-.942,.5129;1.8872,-2.4105,.949;.2826,1.9076,2.1346;.3214,2.8635,2.1326;-.5212,1.6713,1.6372; -533.96781173 395.77741335 -929.74522508 -1524.66609705 594.92087196 -1064.72905727 530.76124554 2.00604145 34.999956135526 34.999956135526 69.999912271053 -35.075361538782 -3.124221299296 -38.199582838078 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 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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 -530.7325 -530.6397 -530.2029 -529.9867 -529.8274 -529.7231 -529.6854 -30.8903 -30.5011 -30.2666 -30.0895 -29.8303 -29.5387 -29.4409 -16.9378 -16.4369 -16.2057 -15.8947 -15.5946 -15.5471 -15.4963 -13.5365 -13.0109 -12.5516 -12.1269 -12.0090 -11.8112 -11.1264 -10.6023 -10.4238 -9.9663 -9.9113 -9.7718 -9.5880 -9.4120 2.4335 3.6805 3.8794 4.1454 5.4801 5.9646 6.2056 7.3137 7.7283 8.3153 8.3885 8.7418 9.6310 9.9307 21.8080 22.7250 23.2744 23.4469 23.7557 23.8969 24.6806 24.8376 25.5656 25.6992 26.0664 26.5692 27.0455 27.3370 27.8669 27.9940 28.2275 28.4987 29.1033 29.6080 29.9955 30.3802 30.9532 31.3924 31.7696 32.3068 32.9550 33.6940 33.8923 34.8335 35.4541 35.7066 36.9871 38.2033 38.6847 45.9593 47.7862 47.8333 47.9964 48.1676 48.2318 48.3936 48.4916 48.5869 48.7543 48.8370 48.9327 49.0301 49.0768 49.1814 49.2637 49.3926 49.6357 49.9484 50.2642 51.5331 52.4975 52.9157 53.3020 53.6795 54.5087 54.8709 54.9376 65.7886 67.4901 67.9050 68.6670 68.9263 69.9337 70.3949 72.9694 73.4357 73.6433 74.2093 74.6591 75.7687 76.7329 686.3564 689.3326 691.1279 692.1488 693.7598 695.4403 695.8962 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 -0.871276 0.426207 0.451784 0.433125 -0.894053 0.472484 -0.884598 0.447095 0.430813 0.448148 -0.888805 0.448128 -0.868795 0.431902 0.432287 -0.895552 0.454121 0.420056 -0.857658 0.415724 0.448862 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 8.8713 0.5738 0.5482 0.5669 8.8941 0.5275 8.8846 0.5529 0.5692 0.5519 8.8888 0.5519 8.8688 0.5681 0.5677 8.8956 0.5459 0.5799 8.8577 0.5843 0.5511 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 -0.8713 0.4262 0.4518 0.4331 -0.8941 0.4725 -0.8846 0.4471 0.4308 0.4481 -0.8888 0.4481 -0.8688 0.4319 0.4323 -0.8956 0.4541 0.4201 -0.8577 0.4157 0.4489 1.6652 0.8004 0.8168 0.8212 1.6686 0.8020 1.6811 0.8126 0.7967 0.8228 1.6565 0.8219 1.6669 0.8215 0.8264 1.6329 0.8215 0.8054 1.6635 0.8072 0.8167 1.6652 0.8004 0.8168 0.8212 1.6686 0.8020 1.6811 0.8126 0.7967 0.8228 1.6565 0.8219 1.6669 0.8215 0.8264 1.6329 0.8215 0.8054 1.6635 0.8072 0.8167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7982 0.6735 0.1366 0.7455 0.5782 0.7935 0.1196 0.2226 0.7275 0.6833 0.1438 0.6884 0.1787 0.1342 0.7504 0.7369 0.6412 0.8032 0.8075 0.6944 0 1 0 2 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007581963 -533.915847472434 -0.42511 -0.08347 -0.50858 1.74264 -0.13977 1.60287 -0.14422 0.04113 -0.10309 1.68478 4.28236 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:.0316,1.1952,-1.7228;-.1322,1.8689,-2.3838;-.6716,1.2798,-1.0484;1.6465,.9645,-.4239;-1.7232,1.0911,.3862;-1.7213,.0816,.445;-1.6012,-1.4776,.3907;-.7658,-1.7162,.8223;-2.6433,1.3605,.4169;-1.391,-1.6638,-.5485;2.0542,.6705,.4008;1.5531,1.1356,1.0988;-.2899,-1.7009,-2.0288;.4484,-1.9875,-1.4753;-.1356,-.7542,-2.1559;1.2345,-1.8603,.516;1.6032,-.9425,.5102;1.8871,-2.4107,.9497;.2813,1.9081,2.1359;.3216,2.8651,2.1326;-.5206,1.6725,1.6353; 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 395.7674761186 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 2.974e-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:.0316,1.1952,-1.7228;-.1322,1.8689,-2.3838;-.6716,1.2798,-1.0484;1.6465,.9645,-.4239;-1.7232,1.0911,.3862;-1.7213,.0816,.445;-1.6012,-1.4776,.3907;-.7658,-1.7162,.8223;-2.6433,1.3605,.4169;-1.391,-1.6638,-.5485;2.0542,.6705,.4008;1.5531,1.1356,1.0988;-.2899,-1.7009,-2.0288;.4484,-1.9875,-1.4753;-.1356,-.7542,-2.1559;1.2345,-1.8603,.516;1.6032,-.9425,.5102;1.8871,-2.4107,.9497;.2813,1.9081,2.1359;.3216,2.8651,2.1326;-.5206,1.6725,1.6353; -533.96779567 395.76747612 -929.73527179 -1524.64807881 594.91280702 -1064.72559629 530.75780061 2.00604795 34.999960334820 34.999960334820 69.999920669640 -35.074969241695 -3.124189431794 -38.199158673490 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 -530.7242 -530.6450 -530.1996 -529.9875 -529.8220 -529.7313 -529.6823 -30.8857 -30.5008 -30.2612 -30.0874 -29.8294 -29.5364 -29.4422 -16.9336 -16.4358 -16.1990 -15.8949 -15.5963 -15.5446 -15.4937 -13.5348 -13.0130 -12.5524 -12.1232 -12.0063 -11.8115 -11.1258 -10.5992 -10.4247 -9.9645 -9.9093 -9.7704 -9.5921 -9.4089 2.4319 3.6778 3.8788 4.1406 5.4812 5.9551 6.2109 7.3136 7.7271 8.3130 8.3936 8.7387 9.6379 9.9351 21.8069 22.7219 23.2731 23.4406 23.7560 23.8954 24.6786 24.8345 25.5586 25.6925 26.0693 26.5668 27.0454 27.3416 27.8665 28.0004 28.2196 28.4958 29.1045 29.6084 29.9956 30.3882 30.9556 31.3879 31.7726 32.3084 32.9509 33.6874 33.8886 34.8209 35.4535 35.7123 36.9810 38.2069 38.6865 45.9599 47.7842 47.8389 47.9985 48.1616 48.2296 48.3932 48.4902 48.5915 48.7537 48.8391 48.9378 49.0307 49.0752 49.1867 49.2661 49.3957 49.6299 49.9499 50.2669 51.5323 52.4935 52.9147 53.3042 53.6748 54.5067 54.8896 54.9486 65.7959 67.4910 67.9105 68.6524 68.9100 69.9386 70.3997 72.9501 73.4405 73.6353 74.2104 74.6367 75.8007 76.7566 686.3595 689.3299 691.1303 692.1564 693.7557 695.4409 695.9011 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 -0.871199 0.426239 0.451860 0.432934 -0.894207 0.472680 -0.884782 0.447357 0.430770 0.448181 -0.888693 0.448026 -0.868728 0.431494 0.432551 -0.895646 0.454302 0.419980 -0.857327 0.415446 0.448763 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 8.8712 0.5738 0.5481 0.5671 8.8942 0.5273 8.8848 0.5526 0.5692 0.5518 8.8887 0.5520 8.8687 0.5685 0.5674 8.8956 0.5457 0.5800 8.8573 0.5846 0.5512 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 -0.8712 0.4262 0.4519 0.4329 -0.8942 0.4727 -0.8848 0.4474 0.4308 0.4482 -0.8887 0.4480 -0.8687 0.4315 0.4326 -0.8956 0.4543 0.4200 -0.8573 0.4154 0.4488 1.6654 0.8004 0.8167 0.8214 1.6683 0.8017 1.6809 0.8124 0.7967 0.8227 1.6564 0.8220 1.6668 0.8216 0.8262 1.6326 0.8212 0.8055 1.6638 0.8074 0.8168 1.6654 0.8004 0.8167 0.8214 1.6683 0.8017 1.6809 0.8124 0.7967 0.8227 1.6564 0.8220 1.6668 0.8216 0.8262 1.6326 0.8212 0.8055 1.6638 0.8074 0.8168 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7982 0.6735 0.1365 0.7455 0.5779 0.7935 0.1197 0.2227 0.7270 0.6836 0.1434 0.6885 0.1785 0.1343 0.7511 0.7365 0.6411 0.8033 0.8077 0.6943 0 1 0 2 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007581519 -533.915841586541 -0.41278 -0.08534 -0.49811 1.74912 -0.14170 1.60742 -0.15086 0.04156 -0.10930 1.68638 4.28643 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:.0349,1.1962,-1.7204;-.1301,1.8682,-2.3832;-.6727,1.2762,-1.05;1.6452,.964,-.4245;-1.7223,1.0899,.3873;-1.7211,.08,.4461;-1.5991,-1.4776,.3918;-.7614,-1.7153,.8201;-2.6423,1.3601,.4164;-1.3925,-1.6639,-.5479;2.0533,.6694,.4001;1.5529,1.1349,1.0981;-.2913,-1.6999,-2.0315;.4469,-1.988,-1.4791;-.1374,-.7522,-2.1541;1.2359,-1.8608,.5131;1.6001,-.9413,.5156;1.8859,-2.4107,.9515;.2812,1.9097,2.136;.3205,2.8677,2.1316;-.5206,1.673,1.6358; 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 395.8023051483 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 2.972e-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:.0349,1.1962,-1.7204;-.1301,1.8682,-2.3832;-.6727,1.2762,-1.05;1.6452,.964,-.4245;-1.7223,1.0899,.3873;-1.7211,.08,.4461;-1.5991,-1.4776,.3918;-.7614,-1.7153,.8201;-2.6423,1.3601,.4164;-1.3925,-1.6639,-.5479;2.0533,.6694,.4001;1.5529,1.1349,1.0981;-.2913,-1.6999,-2.0315;.4469,-1.988,-1.4791;-.1374,-.7522,-2.1541;1.2359,-1.8608,.5131;1.6001,-.9413,.5156;1.8859,-2.4107,.9515;.2812,1.9097,2.136;.3205,2.8677,2.1316;-.5206,1.673,1.6358; -533.96782857 395.80230515 -929.77013372 -1524.71739297 594.94725925 -1064.72422893 530.75640037 2.00605066 34.999959796156 34.999959796156 69.999919592313 -35.074689860157 -3.124194420236 -38.198884280392 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 -530.7262 -530.6517 -530.2026 -529.9939 -529.8205 -529.7294 -529.6842 -30.8869 -30.5041 -30.2553 -30.0891 -29.8291 -29.5390 -29.4402 -16.9350 -16.4385 -16.1936 -15.8980 -15.5931 -15.5469 -15.4952 -13.5354 -13.0167 -12.5518 -12.1234 -12.0081 -11.8128 -11.1259 -10.5987 -10.4297 -9.9641 -9.9129 -9.7678 -9.5917 -9.4117 2.4297 3.6745 3.8775 4.1361 5.4767 5.9632 6.2114 7.3098 7.7285 8.3048 8.3890 8.7413 9.6423 9.9371 21.8053 22.7211 23.2676 23.4395 23.7539 23.8977 24.6741 24.8244 25.5521 25.6919 26.0675 26.5644 27.0446 27.3429 27.8624 28.0011 28.2357 28.4943 29.1011 29.6121 29.9960 30.3859 30.9498 31.3846 31.7754 32.3022 32.9394 33.6788 33.8938 34.8182 35.4670 35.7075 36.9980 38.2056 38.6778 45.9605 47.7810 47.8417 47.9956 48.1597 48.2285 48.3891 48.4910 48.5941 48.7562 48.8405 48.9372 49.0275 49.0783 49.1829 49.2648 49.3925 49.6374 49.9483 50.2688 51.5392 52.4916 52.9128 53.3076 53.6787 54.5148 54.8788 54.9536 65.7909 67.4822 67.9032 68.6441 68.8932 69.9358 70.4097 72.9543 73.4151 73.6264 74.1976 74.6217 75.8221 76.7615 686.3570 689.3310 691.1222 692.1637 693.7573 695.4508 695.8989 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 -0.870995 0.426363 0.451815 0.433311 -0.894267 0.472689 -0.884644 0.447341 0.430678 0.448006 -0.888773 0.447879 -0.868787 0.431696 0.432254 -0.895734 0.454374 0.420026 -0.857438 0.415367 0.448838 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 8.8710 0.5736 0.5482 0.5667 8.8943 0.5273 8.8846 0.5527 0.5693 0.5520 8.8888 0.5521 8.8688 0.5683 0.5677 8.8957 0.5456 0.5800 8.8574 0.5846 0.5512 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 -0.8710 0.4264 0.4518 0.4333 -0.8943 0.4727 -0.8846 0.4473 0.4307 0.4480 -0.8888 0.4479 -0.8688 0.4317 0.4323 -0.8957 0.4544 0.4200 -0.8574 0.4154 0.4488 1.6660 0.8003 0.8168 0.8212 1.6683 0.8016 1.6811 0.8127 0.7968 0.8228 1.6565 0.8221 1.6666 0.8213 0.8265 1.6326 0.8212 0.8055 1.6636 0.8075 0.8167 1.6660 0.8003 0.8168 0.8212 1.6683 0.8016 1.6811 0.8127 0.7968 0.8228 1.6565 0.8221 1.6666 0.8213 0.8265 1.6326 0.8212 0.8055 1.6636 0.8075 0.8167 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7981 0.6734 0.1366 0.7450 0.5776 0.7935 0.1197 0.2228 0.7264 0.6841 0.1430 0.6887 0.1788 0.1341 0.7513 0.7365 0.6408 0.8032 0.8078 0.6943 0 1 0 2 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007584176 -533.915845400761 -0.42613 -0.08197 -0.50809 1.74711 -0.14205 1.60506 -0.14709 0.03994 -0.10715 1.68697 4.28794 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:.0365,1.1965,-1.7189;-.1288,1.8677,-2.3822;-.6738,1.2735,-1.0511;1.6442,.9632,-.4238;-1.7214,1.0899,.3875;-1.7189,.0798,.4467;-1.5977,-1.4774,.3928;-.759,-1.7151,.8193;-2.6416,1.3592,.4167;-1.3931,-1.6635,-.5473;2.053,.6693,.4006;1.5527,1.1346,1.0988;-.2929,-1.6988,-2.0329;.4465,-1.9882,-1.4828;-.1382,-.7512,-2.155;1.2335,-1.8601,.5174;1.6024,-.9423,.5107;1.8845,-2.4109,.953;.281,1.9114,2.1353;.3189,2.8689,2.1303;-.5221,1.6733,1.6377; 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 395.8433767310 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 2.970e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0365,1.1965,-1.7189;-.1288,1.8677,-2.3822;-.6738,1.2735,-1.0511;1.6442,.9632,-.4238;-1.7214,1.0899,.3875;-1.7189,.0798,.4467;-1.5977,-1.4774,.3928;-.759,-1.7151,.8193;-2.6416,1.3592,.4167;-1.3931,-1.6635,-.5473;2.053,.6693,.4006;1.5527,1.1346,1.0988;-.2929,-1.6988,-2.0329;.4465,-1.9882,-1.4828;-.1382,-.7512,-2.155;1.2335,-1.8601,.5174;1.6024,-.9423,.5107;1.8845,-2.4109,.953;.281,1.9114,2.1353;.3189,2.8689,2.1303;-.5221,1.6733,1.6377; -533.96783929 395.84337673 -929.81121602 -1524.80053732 594.98932130 -1064.72462503 530.75678574 2.00604995 34.999961016194 34.999961016194 69.999922032389 -35.074812502708 -3.124227138999 -38.199039641707 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 -530.7229 -530.6521 -530.1931 -529.9920 -529.8213 -529.7245 -529.6917 -30.8862 -30.5046 -30.2517 -30.0886 -29.8277 -29.5431 -29.4383 -16.9361 -16.4378 -16.1898 -15.8989 -15.5905 -15.5471 -15.4990 -13.5336 -13.0182 -12.5519 -12.1237 -12.0023 -11.8151 -11.1241 -10.5956 -10.4312 -9.9603 -9.9094 -9.7716 -9.5871 -9.4157 2.4323 3.6768 3.8786 4.1426 5.4704 5.9721 6.2142 7.3081 7.7252 8.3087 8.3832 8.7475 9.6479 9.9378 21.8054 22.7216 23.2683 23.4442 23.7565 23.8915 24.6672 24.8237 25.5501 25.6964 26.0663 26.5672 27.0420 27.3418 27.8635 28.0099 28.2485 28.4924 29.0967 29.6189 30.0041 30.3858 30.9489 31.3877 31.7770 32.3076 32.9390 33.6876 33.8886 34.8222 35.4676 35.7119 36.9937 38.2036 38.6747 45.9690 47.7808 47.8443 47.9980 48.1602 48.2294 48.3878 48.4948 48.5929 48.7584 48.8402 48.9396 49.0326 49.0799 49.1840 49.2681 49.3898 49.6318 49.9472 50.2656 51.5431 52.4998 52.9019 53.3054 53.6871 54.5054 54.8769 54.9447 65.7855 67.4828 67.9010 68.6570 68.8988 69.9384 70.4081 72.9597 73.4090 73.6346 74.1906 74.6390 75.8251 76.7675 686.3632 689.3306 691.1130 692.1666 693.7517 695.4552 695.9058 -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 -0.871035 0.426414 0.451884 0.433401 -0.894266 0.472660 -0.884874 0.447758 0.430613 0.447917 -0.888986 0.448062 -0.868417 0.431354 0.432200 -0.895875 0.454418 0.420044 -0.857470 0.415351 0.448846 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 8.8710 0.5736 0.5481 0.5666 8.8943 0.5273 8.8849 0.5522 0.5694 0.5521 8.8890 0.5519 8.8684 0.5686 0.5678 8.8959 0.5456 0.5800 8.8575 0.5846 0.5512 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 -0.8710 0.4264 0.4519 0.4334 -0.8943 0.4727 -0.8849 0.4478 0.4306 0.4479 -0.8890 0.4481 -0.8684 0.4314 0.4322 -0.8959 0.4544 0.4200 -0.8575 0.4154 0.4488 1.6661 0.8002 0.8167 0.8211 1.6683 0.8016 1.6810 0.8125 0.7968 0.8228 1.6564 0.8219 1.6667 0.8214 0.8266 1.6324 0.8212 0.8054 1.6635 0.8075 0.8167 1.6661 0.8002 0.8167 0.8211 1.6683 0.8016 1.6810 0.8125 0.7968 0.8228 1.6564 0.8219 1.6667 0.8214 0.8266 1.6324 0.8212 0.8054 1.6635 0.8075 0.8167 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7980 0.6731 0.1368 0.7447 0.5773 0.7936 0.1196 0.2231 0.7255 0.6845 0.1425 0.6887 0.1790 0.1339 0.7520 0.7365 0.6406 0.8032 0.8078 0.6943 0 1 0 2 2 4 3 10 4 5 4 8 4 20 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007585538 -533.915847815061 -0.42469 -0.08188 -0.50657 1.73767 -0.14073 1.59694 -0.16016 0.04139 -0.11877 1.67956 4.26911 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:.0365,1.1965,-1.7189;-.1288,1.8677,-2.3822;-.6738,1.2735,-1.0511;1.6442,.9632,-.4238;-1.7214,1.0899,.3875;-1.7189,.0798,.4467;-1.5977,-1.4774,.3928;-.759,-1.7151,.8193;-2.6416,1.3592,.4167;-1.3931,-1.6635,-.5473;2.053,.6693,.4006;1.5527,1.1346,1.0988;-.2929,-1.6988,-2.0329;.4465,-1.9882,-1.4828;-.1382,-.7512,-2.155;1.2335,-1.8601,.5174;1.6024,-.9423,.5107;1.8845,-2.4109,.953;.281,1.9114,2.1353;.3189,2.8689,2.1303;-.5221,1.6733,1.6377; 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 395.8433767310 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 2.970e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.0365,1.1965,-1.7189;-.1288,1.8677,-2.3822;-.6738,1.2735,-1.0511;1.6442,.9632,-.4238;-1.7214,1.0899,.3875;-1.7189,.0798,.4467;-1.5977,-1.4774,.3928;-.759,-1.7151,.8193;-2.6416,1.3592,.4167;-1.3931,-1.6635,-.5473;2.053,.6693,.4006;1.5527,1.1346,1.0988;-.2929,-1.6988,-2.0329;.4465,-1.9882,-1.4828;-.1382,-.7512,-2.155;1.2335,-1.8601,.5174;1.6024,-.9423,.5107;1.8845,-2.4109,.953;.281,1.9114,2.1353;.3189,2.8689,2.1303;-.5221,1.6733,1.6377; 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