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:-2.6172,1.1925,.5341;-2.8943,1.437,-.3501;-1.7543,1.6273,.6643;1.8846,.8809,-1.4308;.0149,2.0716,.7007;.3957,1.8251,-.1773;-.1174,-1.3192,-1.595;-.4886,-1.9026,-2.2586;.2947,2.9696,.8846;-.7227,-1.359,-.7809;1.0046,1.2172,-1.6275;.4904,.4068,-1.805;2.3272,-1.2842,-.3516;1.5193,-1.5123,-.8504;2.8558,-2.0819,-.3068;-1.4858,-1.3498,.5577;-.7686,-1.1853,1.2067;-2.0401,-.5459,.5942;.7511,-.5253,1.9526;.6123,.416,1.7871;1.427,-.7911,1.3105; 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 396.5894906375 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 2.899e-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 0.015 sec Total time needed 0.020 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:-2.6172,1.1925,.5341;-2.8943,1.437,-.3501;-1.7543,1.6273,.6643;1.8846,.8809,-1.4308;.0149,2.0716,.7007;.3957,1.8251,-.1773;-.1174,-1.3192,-1.595;-.4886,-1.9026,-2.2586;.2947,2.9696,.8846;-.7227,-1.359,-.7809;1.0046,1.2172,-1.6275;.4904,.4068,-1.805;2.3272,-1.2842,-.3516;1.5193,-1.5123,-.8504;2.8558,-2.0819,-.3068;-1.4858,-1.3498,.5577;-.7686,-1.1853,1.2067;-2.0401,-.5459,.5942;.7511,-.5253,1.9526;.6123,.416,1.7871;1.427,-.7911,1.3105; -533.96812556 396.58949064 -930.55761620 -1526.25560370 595.69798750 -1064.73033172 530.76220616 2.00604022 34.999960686431 34.999960686431 69.999921372863 -35.076661336443 -3.124901876724 -38.201563213168 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 -530.5212 -530.4133 -530.4122 -530.3618 -529.9974 -529.5877 -529.5642 -30.7731 -30.5125 -30.2439 -30.2063 -29.9438 -29.6576 -29.2567 -16.6757 -16.5661 -16.2468 -16.1088 -15.9793 -15.4650 -15.4302 -13.3405 -13.1209 -12.5562 -12.0929 -11.9642 -11.8277 -11.1835 -10.3762 -10.3215 -10.1934 -10.1717 -9.8432 -9.5838 -9.2618 2.4692 3.4613 4.0157 4.3564 4.9438 5.5194 6.9554 7.3987 7.5107 8.1241 8.6224 9.2267 9.4262 10.1567 22.1093 22.4089 23.1648 23.3265 23.7808 23.9154 24.5319 24.8648 25.3123 25.6593 26.1916 26.4913 26.6672 26.9727 27.5883 27.8017 28.3835 28.8401 29.1771 29.6445 29.9542 30.9124 31.1169 31.5602 31.9991 32.2386 32.9113 33.1500 34.0854 34.8081 35.0501 35.6611 37.6861 38.2806 38.4424 46.0982 47.6135 47.9754 48.0999 48.2305 48.4325 48.4673 48.5267 48.5523 48.6740 48.7343 48.8050 48.8502 49.0305 49.0801 49.1855 49.4564 49.5760 49.8770 50.6511 51.1437 52.1378 53.1571 53.3289 53.8429 54.0194 54.9479 55.5884 66.5815 67.2759 68.0057 68.5412 69.4986 69.9869 70.4536 73.1921 73.4644 73.8607 74.0076 75.0655 75.3404 77.5140 687.0610 688.2658 691.0942 693.1269 693.8922 694.6119 696.8188 -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 -0.856400 0.413126 0.448984 0.435743 -0.881366 0.458146 -0.900894 0.428475 0.428164 0.466792 -0.868047 0.455919 -0.873957 0.446057 0.423006 -0.907351 0.448819 0.449403 -0.878164 0.431411 0.432135 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 8.8564 0.5869 0.5510 0.5643 8.8814 0.5419 8.9009 0.5715 0.5718 0.5332 8.8680 0.5441 8.8740 0.5539 0.5770 8.9074 0.5512 0.5506 8.8782 0.5686 0.5679 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 -0.8564 0.4131 0.4490 0.4357 -0.8814 0.4581 -0.9009 0.4285 0.4282 0.4668 -0.8680 0.4559 -0.8740 0.4461 0.4230 -0.9074 0.4488 0.4494 -0.8782 0.4314 0.4321 1.6651 0.8091 0.8176 0.8028 1.6674 0.8164 1.6544 0.7991 0.7985 0.8092 1.6810 0.8117 1.6459 0.8202 0.8032 1.6543 0.8234 0.8214 1.6559 0.8239 0.8306 1.6651 0.8091 0.8176 0.8028 1.6674 0.8164 1.6544 0.7991 0.7985 0.8092 1.6810 0.8117 1.6459 0.8202 0.8032 1.6543 0.8234 0.8214 1.6559 0.8239 0.8306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8094 0.6943 0.1335 0.1209 0.7762 0.6364 0.7960 0.1756 0.7945 0.5702 0.1197 0.1302 0.2353 0.6919 0.6840 0.8018 0.1063 0.6779 0.6881 0.1468 0.7447 0.7245 0 1 0 2 0 17 2 4 3 10 4 5 4 8 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007634349 -533.916465291265 0.87938 -0.11128 0.76810 0.14888 0.08210 0.23098 -1.54363 0.12888 -1.41475 1.62630 4.13372 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:-2.613,1.1921,.5389;-2.8997,1.4424,-.3407;-1.75,1.6276,.6625;1.8854,.8799,-1.4302;.0165,2.0696,.6999;.3932,1.8229,-.1806;-.1178,-1.3189,-1.5962;-.4876,-1.9027,-2.2601;.2946,2.9687,.8807;-.7204,-1.3646,-.7802;1.0055,1.2177,-1.6248;.4918,.4077,-1.8055;2.3229,-1.2854,-.3451;1.5214,-1.5128,-.8538;2.8582,-2.079,-.3068;-1.4864,-1.3512,.5554;-.7705,-1.1858,1.2055;-2.0395,-.5464,.5906;.7488,-.5238,1.952;.6092,.4176,1.787;1.4256,-.788,1.3098; 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 396.7688829974 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 2.894e-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:-2.613,1.1921,.5389;-2.8997,1.4424,-.3407;-1.75,1.6276,.6625;1.8854,.8799,-1.4302;.0165,2.0696,.6999;.3932,1.8229,-.1806;-.1178,-1.3189,-1.5962;-.4876,-1.9027,-2.2601;.2946,2.9687,.8807;-.7204,-1.3646,-.7802;1.0055,1.2177,-1.6248;.4918,.4077,-1.8055;2.3229,-1.2854,-.3451;1.5214,-1.5128,-.8538;2.8582,-2.079,-.3068;-1.4864,-1.3512,.5554;-.7705,-1.1858,1.2055;-2.0395,-.5464,.5906;.7488,-.5238,1.952;.6092,.4176,1.787;1.4256,-.788,1.3098; -533.96822934 396.76888300 -930.73711234 -1526.62636243 595.88925009 -1064.73277433 530.76454499 2.00603598 34.999961302694 34.999961302694 69.999922605388 -35.076999503171 -3.125050794452 -38.202050297624 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 -530.5137 -530.4284 -530.3988 -530.3657 -529.9919 -529.5793 -529.5434 -30.7762 -30.5093 -30.2482 -30.2053 -29.9397 -29.6394 -29.2444 -16.6743 -16.5629 -16.2467 -16.1111 -15.9754 -15.4463 -15.4155 -13.3465 -13.1219 -12.5553 -12.0929 -11.9684 -11.8128 -11.1718 -10.3738 -10.3148 -10.1950 -10.1734 -9.8374 -9.5725 -9.2465 2.4762 3.4663 4.0213 4.3581 4.9399 5.5373 6.9676 7.3983 7.5183 8.1333 8.6507 9.2493 9.4383 10.1742 22.1007 22.4018 23.1535 23.3319 23.7730 23.9257 24.5215 24.8593 25.3211 25.6582 26.2097 26.4898 26.6625 26.9755 27.5948 27.8151 28.4026 28.8466 29.1975 29.6498 29.9835 30.9401 31.1373 31.5550 32.0061 32.2422 32.9338 33.1527 34.0771 34.8104 35.0479 35.6557 37.6955 38.2927 38.4443 46.1046 47.6126 47.9787 48.1016 48.2387 48.4360 48.4684 48.5243 48.5600 48.6761 48.7364 48.8054 48.8508 49.0291 49.0896 49.1958 49.4665 49.5908 49.8797 50.6632 51.1604 52.1469 53.1837 53.3247 53.8444 54.0335 54.9466 55.5962 66.5685 67.3021 68.0640 68.5470 69.5175 70.0013 70.4731 73.1821 73.4718 73.8948 74.0419 75.0834 75.3967 77.5636 687.0712 688.2761 691.0989 693.1694 693.8994 694.6460 696.8385 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 -0.856620 0.412961 0.448988 0.435784 -0.881459 0.458516 -0.901013 0.428187 0.428039 0.466996 -0.868002 0.456113 -0.873934 0.446083 0.423147 -0.907454 0.448865 0.449507 -0.878769 0.431474 0.432590 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 8.8566 0.5870 0.5510 0.5642 8.8815 0.5415 8.9010 0.5718 0.5720 0.5330 8.8680 0.5439 8.8739 0.5539 0.5769 8.9075 0.5511 0.5505 8.8788 0.5685 0.5674 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 -0.8566 0.4130 0.4490 0.4358 -0.8815 0.4585 -0.9010 0.4282 0.4280 0.4670 -0.8680 0.4561 -0.8739 0.4461 0.4231 -0.9075 0.4489 0.4495 -0.8788 0.4315 0.4326 1.6647 0.8092 0.8177 0.8028 1.6676 0.8159 1.6541 0.7993 0.7986 0.8090 1.6812 0.8115 1.6460 0.8202 0.8031 1.6542 0.8234 0.8213 1.6555 0.8239 0.8301 1.6647 0.8092 0.8177 0.8028 1.6676 0.8159 1.6541 0.7993 0.7986 0.8090 1.6812 0.8115 1.6460 0.8202 0.8031 1.6542 0.8234 0.8213 1.6555 0.8239 0.8301 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8096 0.6937 0.1335 0.1217 0.7761 0.6355 0.7961 0.1760 0.7947 0.5698 0.1197 0.1302 0.2354 0.6918 0.6841 0.8017 0.1063 0.6779 0.6880 0.1469 0.7446 0.7240 0 1 0 2 0 17 2 4 3 10 4 5 4 8 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007637968 -533.916481559303 0.88097 -0.10805 0.77293 0.15620 0.08089 0.23709 -1.56651 0.13038 -1.43613 1.64806 4.18903 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:-2.6075,1.1899,.5471;-2.9083,1.452,-.3249;-1.7435,1.6252,.663;1.8849,.878,-1.4276;.0159,2.069,.6942;.3992,1.8181,-.1832;-.115,-1.3216,-1.599;-.4872,-1.9044,-2.2622;.2942,2.9682,.8737;-.721,-1.3596,-.7845;1.006,1.2177,-1.6235;.4919,.408,-1.8046;2.3208,-1.2837,-.3409;1.5197,-1.5174,-.8463;2.863,-2.0725,-.3034;-1.4861,-1.3544,.5497;-.7715,-1.1892,1.2014;-2.0381,-.5487,.5871;.7454,-.5212,1.9508;.6047,.42,1.7844;1.4213,-.7857,1.307; 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 396.9763385936 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 2.888e-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:-2.6075,1.1899,.5471;-2.9083,1.452,-.3249;-1.7435,1.6252,.663;1.8849,.878,-1.4276;.0159,2.069,.6942;.3992,1.8181,-.1832;-.115,-1.3216,-1.599;-.4872,-1.9044,-2.2622;.2942,2.9682,.8737;-.721,-1.3596,-.7845;1.006,1.2177,-1.6235;.4919,.408,-1.8046;2.3208,-1.2837,-.3409;1.5197,-1.5174,-.8463;2.863,-2.0725,-.3034;-1.4861,-1.3544,.5497;-.7715,-1.1892,1.2014;-2.0381,-.5487,.5871;.7454,-.5212,1.9508;.6047,.42,1.7844;1.4213,-.7857,1.307; -533.96834859 396.97633859 -930.94468718 -1527.04168073 596.09699355 -1064.73298670 530.76463812 2.00603603 34.999955556043 34.999955556043 69.999911112085 -35.077087836983 -3.125228891781 -38.202316728764 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 -530.5077 -530.4382 -530.3924 -530.3723 -529.9801 -529.5823 -529.5379 -30.7827 -30.5097 -30.2518 -30.2077 -29.9300 -29.6333 -29.2428 -16.6828 -16.5608 -16.2528 -16.1096 -15.9716 -15.4394 -15.4062 -13.3508 -13.1293 -12.5621 -12.0926 -11.9692 -11.8075 -11.1702 -10.3674 -10.3097 -10.2016 -10.1794 -9.8316 -9.5708 -9.2443 2.4797 3.4706 4.0262 4.3588 4.9424 5.5409 6.9697 7.3958 7.5293 8.1553 8.6680 9.2784 9.4383 10.1832 22.0934 22.3981 23.1416 23.3225 23.7664 23.9330 24.5118 24.8541 25.3258 25.6574 26.2207 26.4831 26.6577 26.9667 27.5908 27.8152 28.4168 28.8405 29.2127 29.6692 29.9937 30.9783 31.1647 31.5630 32.0199 32.2260 32.9541 33.1390 34.0771 34.8382 35.0605 35.6708 37.7086 38.2940 38.4480 46.1064 47.6066 47.9744 48.0987 48.2384 48.4390 48.4687 48.5292 48.5731 48.6759 48.7348 48.8042 48.8480 49.0313 49.0879 49.2043 49.4689 49.5928 49.8919 50.6688 51.1621 52.1580 53.1922 53.3114 53.8435 54.0419 54.9380 55.6012 66.5567 67.3291 68.1414 68.5399 69.5457 70.0047 70.4753 73.1680 73.4720 73.9032 74.0987 75.0677 75.5216 77.5809 687.0742 688.2845 691.1293 693.2036 693.9192 694.7169 696.8536 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 -0.857272 0.412791 0.449349 0.435957 -0.882006 0.458760 -0.901244 0.428294 0.428022 0.466774 -0.867604 0.456199 -0.873991 0.446457 0.423431 -0.907140 0.448647 0.449706 -0.878977 0.431344 0.432502 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 8.8573 0.5872 0.5507 0.5640 8.8820 0.5412 8.9012 0.5717 0.5720 0.5332 8.8676 0.5438 8.8740 0.5535 0.5766 8.9071 0.5514 0.5503 8.8790 0.5687 0.5675 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 -0.8573 0.4128 0.4493 0.4360 -0.8820 0.4588 -0.9012 0.4283 0.4280 0.4668 -0.8676 0.4562 -0.8740 0.4465 0.4234 -0.9071 0.4486 0.4497 -0.8790 0.4313 0.4325 1.6639 0.8094 0.8175 0.8028 1.6672 0.8156 1.6538 0.7993 0.7986 0.8091 1.6823 0.8114 1.6465 0.8198 0.8029 1.6549 0.8236 0.8211 1.6552 0.8240 0.8303 1.6639 0.8094 0.8175 0.8028 1.6672 0.8156 1.6538 0.7993 0.7986 0.8091 1.6823 0.8114 1.6465 0.8198 0.8029 1.6549 0.8236 0.8211 1.6552 0.8240 0.8303 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8097 0.6925 0.1337 0.1226 0.7757 0.6336 0.7961 0.1775 0.7947 0.5694 0.1199 0.1302 0.2359 0.6916 0.6838 0.8014 0.1069 0.6782 0.6877 0.1468 0.7445 0.7236 0 1 0 2 0 17 2 4 3 10 4 5 4 8 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007645922 -533.916491393331 0.87424 -0.10263 0.77160 0.16701 0.07703 0.24404 -1.56228 0.12535 -1.43694 1.64916 4.19182 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:-2.6062,1.1895,.5525;-2.9113,1.4576,-.3157;-1.7398,1.6221,.6677;1.8852,.8741,-1.4232;.0164,2.0696,.6902;.3982,1.8188,-.1882;-.1147,-1.3212,-1.6008;-.4851,-1.904,-2.2653;.2949,2.9688,.8696;-.72,-1.3647,-.7858;1.0081,1.2157,-1.6242;.4923,.4071,-1.8059;2.3215,-1.2791,-.3425;1.5181,-1.5173,-.8429;2.8634,-2.0676,-.2983;-1.487,-1.3546,.5468;-.7726,-1.1908,1.1992;-2.0382,-.5483,.5849;.7427,-.5211,1.9499;.6032,.42,1.7823;1.4193,-.7873,1.3079; 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 397.0413853583 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 2.887e-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:-2.6062,1.1895,.5525;-2.9113,1.4576,-.3157;-1.7398,1.6221,.6677;1.8852,.8741,-1.4232;.0164,2.0696,.6902;.3982,1.8188,-.1882;-.1147,-1.3212,-1.6008;-.4851,-1.904,-2.2653;.2949,2.9688,.8696;-.72,-1.3647,-.7858;1.0081,1.2157,-1.6242;.4923,.4071,-1.8059;2.3215,-1.2791,-.3425;1.5181,-1.5173,-.8429;2.8634,-2.0676,-.2983;-1.487,-1.3546,.5468;-.7726,-1.1908,1.1992;-2.0382,-.5483,.5849;.7427,-.5211,1.9499;.6032,.42,1.7823;1.4193,-.7873,1.3079; -533.96842230 397.04138536 -931.00980766 -1527.17388507 596.16407742 -1064.73185977 530.76343747 2.00603844 34.999955843232 34.999955843232 69.999911686465 -35.076945859556 -3.125284505522 -38.202230365078 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 -530.5059 -530.4302 -530.3949 -530.3787 -529.9785 -529.5833 -529.5452 -30.7796 -30.5098 -30.2461 -30.2084 -29.9240 -29.6383 -29.2450 -16.6850 -16.5586 -16.2520 -16.1073 -15.9728 -15.4463 -15.4067 -13.3498 -13.1306 -12.5646 -12.0895 -11.9632 -11.8114 -11.1705 -10.3664 -10.3096 -10.1942 -10.1834 -9.8296 -9.5729 -9.2480 2.4818 3.4701 4.0266 4.3618 4.9575 5.5366 6.9673 7.4005 7.5258 8.1549 8.6613 9.2843 9.4382 10.1862 22.0979 22.3970 23.1452 23.3162 23.7634 23.9330 24.5051 24.8534 25.3178 25.6608 26.2268 26.4845 26.6547 26.9599 27.5866 27.8037 28.4297 28.8440 29.2070 29.6784 29.9868 30.9811 31.1702 31.5713 32.0310 32.2212 32.9639 33.1388 34.0733 34.8299 35.0897 35.6795 37.7196 38.3037 38.4338 46.1064 47.6056 47.9812 48.0950 48.2406 48.4423 48.4697 48.5352 48.5815 48.6766 48.7346 48.8092 48.8486 49.0334 49.0913 49.2034 49.4666 49.5921 49.8850 50.6682 51.1646 52.1568 53.1809 53.3080 53.8429 54.0386 54.9234 55.6009 66.5519 67.3229 68.1612 68.5018 69.5485 70.0006 70.4767 73.1657 73.4750 73.9037 74.1080 75.0741 75.5409 77.5758 687.0675 688.2976 691.1277 693.1919 693.9268 694.7278 696.8456 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 -0.857712 0.412965 0.449522 0.436178 -0.882284 0.458936 -0.901299 0.428270 0.428046 0.466953 -0.867875 0.456332 -0.873794 0.446379 0.423510 -0.907366 0.448582 0.449864 -0.878886 0.431475 0.432208 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 8.8577 0.5870 0.5505 0.5638 8.8823 0.5411 8.9013 0.5717 0.5720 0.5330 8.8679 0.5437 8.8738 0.5536 0.5765 8.9074 0.5514 0.5501 8.8789 0.5685 0.5678 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 -0.8577 0.4130 0.4495 0.4362 -0.8823 0.4589 -0.9013 0.4283 0.4280 0.4670 -0.8679 0.4563 -0.8738 0.4464 0.4235 -0.9074 0.4486 0.4499 -0.8789 0.4315 0.4322 1.6636 0.8093 0.8174 0.8028 1.6669 0.8154 1.6539 0.7993 0.7986 0.8088 1.6823 0.8113 1.6470 0.8199 0.8029 1.6545 0.8236 0.8211 1.6553 0.8240 0.8306 1.6636 0.8093 0.8174 0.8028 1.6669 0.8154 1.6539 0.7993 0.7986 0.8088 1.6823 0.8113 1.6470 0.8199 0.8029 1.6545 0.8236 0.8211 1.6553 0.8240 0.8306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8096 0.6920 0.1340 0.1229 0.7752 0.6330 0.7960 0.1780 0.7947 0.5694 0.1199 0.1302 0.2357 0.6915 0.6838 0.8013 0.1070 0.6783 0.6873 0.1467 0.7444 0.7238 0 1 0 2 0 17 2 4 3 10 4 5 4 8 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007648270 -533.916496993147 0.87063 -0.10068 0.76996 0.15905 0.07814 0.23720 -1.54593 0.12193 -1.42401 1.63612 4.15868 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:-2.6044,1.1888,.5588;-2.9145,1.4607,-.3058;-1.7368,1.621,.6728;1.8862,.8691,-1.4195;.0173,2.0705,.6863;.3969,1.8198,-.1931;-.1128,-1.3233,-1.601;-.4836,-1.9046,-2.2667;.2956,2.9699,.8655;-.7228,-1.3617,-.7892;1.0105,1.2117,-1.6258;.4937,.4039,-1.8087;2.3215,-1.276,-.3393;1.5228,-1.5124,-.8494;2.864,-2.0641,-.2943;-1.4884,-1.3548,.5443;-.7744,-1.1915,1.1972;-2.0406,-.5491,.5832;.7393,-.5219,1.9498;.6001,.419,1.782;1.4188,-.7874,1.3112; 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 397.0825886453 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 2.892e-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 0.018 sec Total time needed 0.023 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:-2.6044,1.1888,.5588;-2.9145,1.4607,-.3058;-1.7368,1.621,.6728;1.8862,.8691,-1.4195;.0173,2.0705,.6863;.3969,1.8198,-.1931;-.1128,-1.3233,-1.601;-.4836,-1.9046,-2.2667;.2956,2.9699,.8655;-.7228,-1.3617,-.7892;1.0105,1.2117,-1.6258;.4937,.4039,-1.8087;2.3215,-1.276,-.3393;1.5228,-1.5124,-.8494;2.864,-2.0641,-.2943;-1.4884,-1.3548,.5443;-.7744,-1.1915,1.1972;-2.0406,-.5491,.5832;.7393,-.5219,1.9498;.6001,.419,1.782;1.4188,-.7874,1.3112; -533.96848549 397.08258865 -931.05107413 -1527.26428694 596.21321281 -1064.72996165 530.76147616 2.00604228 34.999955079120 34.999955079120 69.999910158240 -35.076799777458 -3.125327357217 -38.202127134674 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 -530.5063 -530.4264 -530.3933 -530.3777 -529.9757 -529.5780 -529.5397 -30.7762 -30.5058 -30.2410 -30.2041 -29.9198 -29.6360 -29.2404 -16.6779 -16.5575 -16.2518 -16.1056 -15.9751 -15.4454 -15.4043 -13.3456 -13.1321 -12.5640 -12.0851 -11.9572 -11.8092 -11.1617 -10.3674 -10.3070 -10.1898 -10.1799 -9.8261 -9.5693 -9.2437 2.4851 3.4698 4.0282 4.3643 4.9670 5.5417 6.9694 7.4015 7.5283 8.1541 8.6642 9.2830 9.4431 10.1844 22.0912 22.3932 23.1465 23.3111 23.7614 23.9395 24.5006 24.8524 25.3210 25.6675 26.2261 26.4865 26.6520 26.9548 27.5873 27.7991 28.4343 28.8443 29.1992 29.6710 29.9903 30.9883 31.1739 31.5623 32.0478 32.2325 32.9670 33.1402 34.0753 34.8294 35.1047 35.6685 37.7224 38.3033 38.4492 46.1048 47.6044 47.9854 48.0989 48.2444 48.4459 48.4741 48.5340 48.5835 48.6807 48.7395 48.8123 48.8488 49.0340 49.0914 49.2082 49.4696 49.5936 49.8987 50.6755 51.1726 52.1610 53.1811 53.3086 53.8448 54.0360 54.9237 55.5963 66.5361 67.3125 68.1742 68.5050 69.5414 69.9980 70.4741 73.1576 73.4746 73.9241 74.1146 75.0812 75.5309 77.5695 687.0704 688.2975 691.1196 693.1869 693.9257 694.7194 696.8462 -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 -0.858060 0.413038 0.449631 0.436183 -0.882366 0.459082 -0.901215 0.428215 0.428047 0.467026 -0.868078 0.456169 -0.873933 0.446565 0.423531 -0.907474 0.448727 0.449879 -0.878878 0.431373 0.432539 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 8.8581 0.5870 0.5504 0.5638 8.8824 0.5409 8.9012 0.5718 0.5720 0.5330 8.8681 0.5438 8.8739 0.5534 0.5765 8.9075 0.5513 0.5501 8.8789 0.5686 0.5675 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 -0.8581 0.4130 0.4496 0.4362 -0.8824 0.4591 -0.9012 0.4282 0.4280 0.4670 -0.8681 0.4562 -0.8739 0.4466 0.4235 -0.9075 0.4487 0.4499 -0.8789 0.4314 0.4325 1.6633 0.8092 0.8173 0.8030 1.6668 0.8153 1.6540 0.7993 0.7986 0.8087 1.6820 0.8115 1.6471 0.8197 0.8028 1.6545 0.8234 0.8210 1.6553 0.8239 0.8303 1.6633 0.8092 0.8173 0.8030 1.6668 0.8153 1.6540 0.7993 0.7986 0.8087 1.6820 0.8115 1.6471 0.8197 0.8028 1.6545 0.8234 0.8210 1.6553 0.8239 0.8303 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8094 0.6916 0.1341 0.1231 0.7748 0.6330 0.7960 0.1779 0.7947 0.5693 0.1201 0.1302 0.2358 0.6914 0.6836 0.8012 0.1068 0.6783 0.6872 0.1466 0.7448 0.7237 0 1 0 2 0 17 2 4 3 10 4 5 4 8 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007647937 -533.916500472413 0.86529 -0.09887 0.76642 0.16879 0.07547 0.24427 -1.54904 0.12317 -1.42587 1.63712 4.16124 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:-2.6031,1.1888,.56;-2.9175,1.4607,-.3034;-1.7371,1.6239,.6701;1.8866,.8695,-1.4211;.0166,2.0708,.6864;.3998,1.8181,-.1908;-.1127,-1.3229,-1.6014;-.4825,-1.9051,-2.2667;.2953,2.9701,.8652;-.7209,-1.364,-.7884;1.0107,1.212,-1.6261;.4943,.4039,-1.809;2.3214,-1.2763,-.3394;1.5215,-1.5133,-.8466;2.8649,-2.0639,-.2969;-1.4888,-1.3549,.5439;-.7747,-1.1913,1.1965;-2.0406,-.5489,.5824;.7394,-.5221,1.9506;.5986,.4188,1.7836;1.4173,-.786,1.3096; 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 397.0698356278 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 2.889e-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:-2.6031,1.1888,.56;-2.9175,1.4607,-.3034;-1.7371,1.6239,.6701;1.8866,.8695,-1.4211;.0166,2.0708,.6864;.3998,1.8181,-.1908;-.1127,-1.3229,-1.6014;-.4825,-1.9051,-2.2667;.2953,2.9701,.8652;-.7209,-1.364,-.7884;1.0107,1.212,-1.6261;.4943,.4039,-1.809;2.3214,-1.2763,-.3394;1.5215,-1.5133,-.8466;2.8649,-2.0639,-.2969;-1.4888,-1.3549,.5439;-.7747,-1.1913,1.1965;-2.0406,-.5489,.5824;.7394,-.5221,1.9506;.5986,.4188,1.7836;1.4173,-.786,1.3096; -533.96847803 397.06983563 -931.03831366 -1527.23690803 596.19859437 -1064.73171242 530.76323438 2.00603893 34.999955709696 34.999955709696 69.999911419391 -35.076995768864 -3.125330666375 -38.202326435239 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 -530.5055 -530.4251 -530.3929 -530.3776 -529.9742 -529.5771 -529.5443 -30.7767 -30.5073 -30.2425 -30.2054 -29.9202 -29.6370 -29.2413 -16.6814 -16.5567 -16.2514 -16.1055 -15.9734 -15.4440 -15.4037 -13.3455 -13.1310 -12.5657 -12.0871 -11.9588 -11.8078 -11.1635 -10.3657 -10.3067 -10.1915 -10.1828 -9.8255 -9.5686 -9.2457 2.4856 3.4705 4.0285 4.3627 4.9667 5.5396 6.9692 7.4028 7.5317 8.1609 8.6634 9.2865 9.4452 10.1889 22.0955 22.3970 23.1433 23.3130 23.7611 23.9390 24.5032 24.8529 25.3220 25.6680 26.2289 26.4870 26.6548 26.9582 27.5857 27.8000 28.4365 28.8314 29.2075 29.6731 29.9951 30.9924 31.1786 31.5663 32.0474 32.2272 32.9752 33.1373 34.0714 34.8327 35.0989 35.6748 37.7222 38.3052 38.4506 46.1063 47.6058 47.9869 48.1007 48.2440 48.4466 48.4742 48.5344 48.5861 48.6791 48.7398 48.8101 48.8494 49.0341 49.0930 49.2058 49.4672 49.5962 49.8956 50.6713 51.1759 52.1570 53.1838 53.3106 53.8440 54.0407 54.9313 55.5922 66.5492 67.3206 68.1905 68.5120 69.5465 70.0005 70.4756 73.1658 73.4735 73.9166 74.1287 75.0891 75.5422 77.5751 687.0708 688.3002 691.1294 693.1934 693.9347 694.7266 696.8497 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 -0.858042 0.412968 0.449699 0.436078 -0.882323 0.459012 -0.901270 0.428238 0.428042 0.467046 -0.867990 0.456238 -0.873842 0.446470 0.423542 -0.907489 0.448594 0.449987 -0.878783 0.431348 0.432476 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 8.8580 0.5870 0.5503 0.5639 8.8823 0.5410 8.9013 0.5718 0.5720 0.5330 8.8680 0.5438 8.8738 0.5535 0.5765 8.9075 0.5514 0.5500 8.8788 0.5687 0.5675 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 -0.8580 0.4130 0.4497 0.4361 -0.8823 0.4590 -0.9013 0.4282 0.4280 0.4670 -0.8680 0.4562 -0.8738 0.4465 0.4235 -0.9075 0.4486 0.4500 -0.8788 0.4313 0.4325 1.6633 0.8093 0.8173 0.8030 1.6667 0.8154 1.6539 0.7993 0.7986 0.8087 1.6821 0.8114 1.6472 0.8198 0.8028 1.6545 0.8235 0.8210 1.6554 0.8239 0.8303 1.6633 0.8093 0.8173 0.8030 1.6667 0.8154 1.6539 0.7993 0.7986 0.8087 1.6821 0.8114 1.6472 0.8198 0.8028 1.6545 0.8235 0.8210 1.6554 0.8239 0.8303 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8095 0.6915 0.1342 0.1232 0.7749 0.6330 0.7960 0.1780 0.7947 0.5692 0.1200 0.1302 0.2358 0.6914 0.6836 0.8013 0.1068 0.6784 0.6871 0.1466 0.7449 0.7237 0 1 0 2 0 17 2 4 3 10 4 5 4 8 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007647267 -533.916505281831 0.86430 -0.09909 0.76521 0.16790 0.07590 0.24380 -1.55163 0.12339 -1.42824 1.63855 4.16487 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:-2.6031,1.1888,.56;-2.9175,1.4607,-.3034;-1.7371,1.6239,.6701;1.8866,.8695,-1.4211;.0166,2.0708,.6864;.3998,1.8181,-.1908;-.1127,-1.3229,-1.6014;-.4825,-1.9051,-2.2667;.2953,2.9701,.8652;-.7209,-1.364,-.7884;1.0107,1.212,-1.6261;.4943,.4039,-1.809;2.3214,-1.2763,-.3394;1.5215,-1.5133,-.8466;2.8649,-2.0639,-.2969;-1.4888,-1.3549,.5439;-.7747,-1.1913,1.1965;-2.0406,-.5489,.5824;.7394,-.5221,1.9506;.5986,.4188,1.7836;1.4173,-.786,1.3096; 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 397.0698356278 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 2.889e-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:-2.6031,1.1888,.56;-2.9175,1.4607,-.3034;-1.7371,1.6239,.6701;1.8866,.8695,-1.4211;.0166,2.0708,.6864;.3998,1.8181,-.1908;-.1127,-1.3229,-1.6014;-.4825,-1.9051,-2.2667;.2953,2.9701,.8652;-.7209,-1.364,-.7884;1.0107,1.212,-1.6261;.4943,.4039,-1.809;2.3214,-1.2763,-.3394;1.5215,-1.5133,-.8466;2.8649,-2.0639,-.2969;-1.4888,-1.3549,.5439;-.7747,-1.1913,1.1965;-2.0406,-.5489,.5824;.7394,-.5221,1.9506;.5986,.4188,1.7836;1.4173,-.786,1.3096; -533.96847814 397.06983563 -931.03831377 -1527.23694112 596.19862735 -1064.73172113 530.76324298 2.00603892 34.999955710276 34.999955710276 69.999911420552 -35.076995990285 -3.125330684723 -38.202326675008 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 -530.5056 -530.4250 -530.3934 -530.3783 -529.9739 -529.5772 -529.5436 -30.7768 -30.5075 -30.2426 -30.2055 -29.9202 -29.6370 -29.2413 -16.6816 -16.5568 -16.2516 -16.1056 -15.9733 -15.4439 -15.4037 -13.3456 -13.1310 -12.5659 -12.0871 -11.9588 -11.8078 -11.1635 -10.3658 -10.3069 -10.1915 -10.1830 -9.8254 -9.5686 -9.2456 2.4855 3.4705 4.0284 4.3627 4.9665 5.5395 6.9692 7.4028 7.5315 8.1609 8.6633 9.2865 9.4452 10.1888 22.0955 22.3969 23.1433 23.3130 23.7611 23.9388 24.5031 24.8529 25.3219 25.6679 26.2289 26.4869 26.6548 26.9582 27.5857 27.8000 28.4365 28.8313 29.2075 29.6731 29.9951 30.9924 31.1786 31.5662 32.0474 32.2271 32.9751 33.1372 34.0713 34.8325 35.0988 35.6747 37.7222 38.3051 38.4505 46.1062 47.6057 47.9868 48.1006 48.2439 48.4465 48.4741 48.5343 48.5861 48.6789 48.7397 48.8101 48.8494 49.0341 49.0930 49.2059 49.4673 49.5962 49.8955 50.6713 51.1758 52.1571 53.1837 53.3105 53.8440 54.0407 54.9312 55.5923 66.5492 67.3206 68.1906 68.5118 69.5465 70.0004 70.4755 73.1657 73.4733 73.9167 74.1288 75.0891 75.5422 77.5749 687.0707 688.3000 691.1293 693.1937 693.9345 694.7266 696.8495 -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 -0.858038 0.412965 0.449697 0.436077 -0.882324 0.459012 -0.901276 0.428242 0.428043 0.467047 -0.867987 0.456239 -0.873850 0.446471 0.423547 -0.907492 0.448592 0.449991 -0.878771 0.431345 0.432471 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 8.8580 0.5870 0.5503 0.5639 8.8823 0.5410 8.9013 0.5718 0.5720 0.5330 8.8680 0.5438 8.8738 0.5535 0.5765 8.9075 0.5514 0.5500 8.8788 0.5687 0.5675 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 -0.8580 0.4130 0.4497 0.4361 -0.8823 0.4590 -0.9013 0.4282 0.4280 0.4670 -0.8680 0.4562 -0.8738 0.4465 0.4235 -0.9075 0.4486 0.4500 -0.8788 0.4313 0.4325 1.6633 0.8093 0.8173 0.8030 1.6667 0.8154 1.6539 0.7993 0.7986 0.8087 1.6821 0.8114 1.6472 0.8198 0.8028 1.6545 0.8235 0.8210 1.6554 0.8239 0.8303 1.6633 0.8093 0.8173 0.8030 1.6667 0.8154 1.6539 0.7993 0.7986 0.8087 1.6821 0.8114 1.6472 0.8198 0.8028 1.6545 0.8235 0.8210 1.6554 0.8239 0.8303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8095 0.6915 0.1342 0.1232 0.7749 0.6330 0.7960 0.1780 0.7947 0.5692 0.1200 0.1302 0.2358 0.6915 0.6836 0.8013 0.1068 0.6784 0.6871 0.1466 0.7449 0.7237 0 1 0 2 0 17 2 4 3 10 4 5 4 8 5 10 6 7 6 9 6 11 6 13 9 15 10 11 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007647267 -533.916505391685 0.86430 -0.09912 0.76518 0.16790 0.07590 0.24381 -1.55163 0.12340 -1.42822 1.63853 4.16480