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:.0576,1.721,-2.0282;-.639,2.3374,-2.2733;.1534,1.8273,-1.0565;2.9801,.3155,.4343;-1.8056,.5452,1.5062;-1.6414,-.3188,1.0429;-1.2833,-1.7101,.2034;-.3608,-1.9213,.4638;-2.5484,.9362,1.0355;-1.2111,-1.3809,-.7187;2.4225,.2202,1.2129;1.6842,.8488,1.0613;-1.0229,-.7496,-2.3555;-.3028,-1.2857,-2.7023;-.6302,.1457,-2.2402;1.3107,-2.241,.927;1.7173,-1.3515,1.0366;1.2521,-2.5911,1.8219;.3182,1.8666,.6752;-.4933,1.4117,1.0304;.3271,2.7462,1.0662; 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 381.8542499939 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.024e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.0576,1.721,-2.0282;-.639,2.3374,-2.2733;.1534,1.8273,-1.0565;2.9801,.3155,.4343;-1.8056,.5452,1.5062;-1.6414,-.3188,1.0429;-1.2833,-1.7101,.2034;-.3608,-1.9213,.4638;-2.5484,.9362,1.0355;-1.2111,-1.3809,-.7187;2.4225,.2202,1.2129;1.6842,.8488,1.0613;-1.0229,-.7496,-2.3555;-.3028,-1.2857,-2.7023;-.6302,.1457,-2.2402;1.3107,-2.241,.927;1.7173,-1.3515,1.0366;1.2521,-2.5911,1.8219;.3182,1.8666,.6752;-.4933,1.4117,1.0304;.3271,2.7462,1.0662; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1543 GEPOL Volume 818.8347 GEPOL Surface-area 673.4035 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00703779 381.85424999 -915.86128778 -1496.92212429 581.06083651 -0.06529699 -1064.70536786 530.69833007 2.00623463 35.000004149166 35.000004149166 70.000008298332 -35.085988132192 -3.127637042827 -38.213625175018 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 -530.3753 -530.0691 -530.0578 -530.0318 -529.9640 -529.9583 -529.6379 -30.5617 -30.1770 -30.1168 -30.0592 -29.7262 -29.6191 -29.2964 -16.2485 -15.9055 -15.8715 -15.8054 -15.7661 -15.7599 -15.5939 -13.2072 -12.9783 -12.7505 -12.1525 -11.9322 -11.8844 -11.4519 -10.2034 -10.0175 -9.9753 -9.9413 -9.8666 -9.8319 -9.6284 3.1109 4.3345 4.4947 4.7972 5.3397 5.4725 6.8579 7.9703 8.1448 8.8825 9.4272 9.5723 10.1562 10.2128 22.3108 22.8764 23.1546 23.4211 23.8846 23.9435 24.4577 24.9481 25.4555 25.5766 26.1491 26.5755 27.0389 27.2050 27.5096 27.5785 27.8667 28.5321 28.8806 29.3864 31.1792 31.3814 31.6012 31.7977 32.0943 32.3117 32.7715 33.3878 33.4377 33.8654 34.0271 35.4495 35.9057 37.6419 40.3500 47.3587 47.9917 48.0421 48.1477 48.2652 48.3520 48.3926 48.5300 48.6111 48.6476 48.7231 48.7440 48.7683 48.8735 48.9412 49.0258 49.1298 49.3922 49.4355 49.5802 51.0502 51.7769 51.9418 53.3131 54.0509 54.2091 54.2606 55.3353 68.0924 68.7739 68.9101 69.1429 69.3278 70.0998 71.7719 74.3537 74.7084 75.2101 75.3248 75.5616 76.1106 76.6222 687.6193 689.2890 690.7277 694.9738 695.0512 695.9378 696.8553 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 -0.915391 0.458949 0.465433 0.459106 -0.920188 0.462726 -0.960321 0.450046 0.458593 0.449876 -0.914225 0.465863 -0.918276 0.456034 0.458318 -0.918602 0.458430 0.456456 -0.900060 0.475762 0.471471 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 8.9154 0.5411 0.5346 0.5409 8.9202 0.5373 8.9603 0.5500 0.5414 0.5501 8.9142 0.5341 8.9183 0.5440 0.5417 8.9186 0.5416 0.5435 8.9001 0.5242 0.5285 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 -0.9154 0.4589 0.4654 0.4591 -0.9202 0.4627 -0.9603 0.4500 0.4586 0.4499 -0.9142 0.4659 -0.9183 0.4560 0.4583 -0.9186 0.4584 0.4565 -0.9001 0.4758 0.4715 1.6272 0.7735 0.8073 0.7730 1.6250 0.8152 1.5795 0.8251 0.7739 0.8253 1.6296 0.8066 1.6186 0.7759 0.8176 1.6181 0.8173 0.7752 1.6944 0.7991 0.7626 1.6272 0.7735 0.8073 0.7730 1.6250 0.8152 1.5795 0.8251 0.7739 0.8253 1.6296 0.8066 1.6186 0.7759 0.8176 1.6181 0.8173 0.7752 1.6944 0.7991 0.7626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7746 0.6627 0.1602 0.1433 0.7747 0.6284 0.7742 0.1885 0.1871 0.6713 0.6712 0.1540 0.1538 0.6652 0.1601 0.1410 0.7770 0.6575 0.6574 0.7771 0.6067 0.7604 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 7 15 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006858440 -533.958290919122 0.24384 0.13066 0.37451 2.00982 0.36523 2.37504 -0.23313 0.05298 -0.18016 2.41113 6.12860 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:.0551,1.7238,-2.0287;-.6458,2.337,-2.269;.153,1.8268,-1.0574;2.9847,.3145,.4421;-1.8034,.5451,1.5075;-1.6396,-.3191,1.0444;-1.2823,-1.7098,.2042;-.359,-1.9217,.4619;-2.5476,.9352,1.0381;-1.2122,-1.3833,-.719;2.4226,.2199,1.217;1.6841,.8465,1.0603;-1.0226,-.7493,-2.3545;-.3056,-1.2842,-2.7077;-.6295,.1464,-2.2427;1.3121,-2.2422,.9285;1.7186,-1.3526,1.0387;1.2485,-2.5902,1.8226;.3218,1.8663,.6743;-.4984,1.4169,1.0169;.3297,2.7458,1.0655; 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 381.8151308002 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.026e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.0551,1.7238,-2.0287;-.6458,2.337,-2.269;.153,1.8268,-1.0574;2.9847,.3145,.4421;-1.8034,.5451,1.5075;-1.6396,-.3191,1.0444;-1.2823,-1.7098,.2042;-.359,-1.9217,.4619;-2.5476,.9352,1.0381;-1.2122,-1.3833,-.719;2.4226,.2199,1.217;1.6841,.8465,1.0603;-1.0226,-.7493,-2.3545;-.3056,-1.2842,-2.7077;-.6295,.1464,-2.2427;1.3121,-2.2422,.9285;1.7186,-1.3526,1.0387;1.2485,-2.5902,1.8226;.3218,1.8663,.6743;-.4984,1.4169,1.0169;.3297,2.7458,1.0655; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1543 GEPOL Volume 818.6417 GEPOL Surface-area 673.2706 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00701571 381.81513080 -915.82214651 -1496.84176125 581.01961474 -0.06536060 -1064.71037738 530.70336168 2.00622505 35.000003328323 35.000003328323 70.000006656645 -35.086644374910 -3.127668057025 -38.214312431935 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 -530.3765 -530.0648 -530.0592 -530.0314 -529.9629 -529.9559 -529.6401 -30.5631 -30.1810 -30.1196 -30.0602 -29.7317 -29.6217 -29.2982 -16.2467 -15.9038 -15.8802 -15.8054 -15.7722 -15.7623 -15.5921 -13.2069 -12.9798 -12.7508 -12.1545 -11.9286 -11.8899 -11.4537 -10.1993 -10.0203 -9.9753 -9.9452 -9.8685 -9.8340 -9.6284 3.1125 4.3357 4.4979 4.7994 5.3441 5.4738 6.8605 7.9726 8.1487 8.8789 9.4342 9.5743 10.1502 10.2072 22.3048 22.8818 23.1653 23.4239 23.8833 23.9417 24.4527 24.9492 25.4628 25.5886 26.1502 26.5644 27.0384 27.2204 27.5124 27.5827 27.8612 28.5513 28.8835 29.3908 31.1819 31.3831 31.5888 31.7924 32.0990 32.3038 32.7857 33.3900 33.4419 33.8612 34.0221 35.4528 35.8969 37.6730 40.3354 47.3727 47.9984 48.0378 48.1406 48.2642 48.3500 48.3927 48.5286 48.6112 48.6430 48.7196 48.7417 48.7625 48.8716 48.9381 49.0231 49.1298 49.3858 49.4386 49.5818 51.0422 51.7759 51.9432 53.3152 54.0450 54.2096 54.2637 55.3356 68.1092 68.8064 68.9236 69.1656 69.3475 70.0814 71.7695 74.3787 74.7029 75.2019 75.3110 75.5723 76.0909 76.6404 687.6215 689.2861 690.7361 694.9700 695.0519 695.9465 696.8520 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 -0.915349 0.458969 0.465420 0.459066 -0.920122 0.462682 -0.960255 0.450000 0.458567 0.450004 -0.914402 0.465960 -0.918280 0.456045 0.458285 -0.918617 0.458442 0.456432 -0.899969 0.475604 0.471517 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 8.9153 0.5410 0.5346 0.5409 8.9201 0.5373 8.9603 0.5500 0.5414 0.5500 8.9144 0.5340 8.9183 0.5440 0.5417 8.9186 0.5416 0.5436 8.9000 0.5244 0.5285 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 -0.9153 0.4590 0.4654 0.4591 -0.9201 0.4627 -0.9603 0.4500 0.4586 0.4500 -0.9144 0.4660 -0.9183 0.4560 0.4583 -0.9186 0.4584 0.4564 -0.9000 0.4756 0.4715 1.6272 0.7735 0.8073 0.7730 1.6252 0.8153 1.5797 0.8251 0.7738 0.8252 1.6293 0.8066 1.6186 0.7758 0.8176 1.6181 0.8173 0.7752 1.6944 0.7992 0.7626 1.6272 0.7735 0.8073 0.7730 1.6252 0.8153 1.5797 0.8251 0.7738 0.8252 1.6293 0.8066 1.6186 0.7758 0.8176 1.6181 0.8173 0.7752 1.6944 0.7992 0.7626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7746 0.6628 0.1601 0.1433 0.7747 0.6285 0.7743 0.1886 0.1871 0.6714 0.6713 0.1539 0.1535 0.6650 0.1600 0.1412 0.7770 0.6576 0.6574 0.7771 0.6068 0.7604 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 7 15 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006856497 -533.958283873096 0.22851 0.13004 0.35855 2.00634 0.36499 2.37133 -0.25132 0.05230 -0.19902 2.40653 6.11691 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:.0518,1.7244,-2.0296;-.6496,2.3375,-2.2687;.1509,1.8273,-1.0586;2.9871,.3136,.4459;-1.804,.546,1.5059;-1.64,-.3185,1.0433;-1.2823,-1.7098,.2038;-.3592,-1.9213,.4627;-2.5468,.9367,1.035;-1.211,-1.3831,-.7192;2.4227,.2201,1.2192;1.6852,.8475,1.0604;-1.0233,-.7496,-2.3558;-.306,-1.2837,-2.7093;-.6308,.1463,-2.2434;1.3122,-2.242,.929;1.7188,-1.3525,1.0401;1.2478,-2.5906,1.8227;.3223,1.8664,.6721;-.4909,1.4117,1.0234;.3292,2.7456,1.0642; 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 381.7811411653 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.026e-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 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.0518,1.7244,-2.0296;-.6496,2.3375,-2.2687;.1509,1.8273,-1.0586;2.9871,.3136,.4459;-1.804,.546,1.5059;-1.64,-.3185,1.0433;-1.2823,-1.7098,.2038;-.3592,-1.9213,.4627;-2.5468,.9367,1.035;-1.211,-1.3831,-.7192;2.4227,.2201,1.2192;1.6852,.8475,1.0604;-1.0233,-.7496,-2.3558;-.306,-1.2837,-2.7093;-.6308,.1463,-2.2434;1.3122,-2.242,.929;1.7188,-1.3525,1.0401;1.2478,-2.5906,1.8227;.3223,1.8664,.6721;-.4909,1.4117,1.0234;.3292,2.7456,1.0642; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1542 GEPOL Volume 818.6722 GEPOL Surface-area 673.3284 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00701658 381.78114117 -915.78815774 -1496.77146010 580.98330236 -0.06527657 -1064.71044627 530.70342969 2.00622492 35.000002762096 35.000002762096 70.000005524193 -35.086651740052 -3.127655744689 -38.214307484740 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 -530.3807 -530.0644 -530.0560 -530.0348 -529.9597 -529.9529 -529.6411 -30.5646 -30.1803 -30.1193 -30.0605 -29.7311 -29.6224 -29.2988 -16.2501 -15.9057 -15.8788 -15.8054 -15.7714 -15.7623 -15.5916 -13.2073 -12.9799 -12.7507 -12.1538 -11.9305 -11.8889 -11.4539 -10.2047 -10.0186 -9.9749 -9.9422 -9.8672 -9.8337 -9.6292 3.1127 4.3354 4.4985 4.8013 5.3446 5.4740 6.8593 7.9715 8.1496 8.8779 9.4368 9.5712 10.1503 10.2053 22.3124 22.8818 23.1667 23.4230 23.8837 23.9414 24.4543 24.9527 25.4615 25.5886 26.1488 26.5809 27.0405 27.2162 27.5048 27.5813 27.8652 28.5475 28.8834 29.3875 31.1815 31.3806 31.5972 31.8093 32.0954 32.3022 32.7752 33.3849 33.4429 33.8591 34.0266 35.4513 35.9005 37.6506 40.3375 47.3610 47.9948 48.0374 48.1420 48.2654 48.3485 48.3917 48.5283 48.6083 48.6460 48.7200 48.7421 48.7656 48.8721 48.9393 49.0236 49.1295 49.3866 49.4361 49.5790 51.0584 51.7782 51.9414 53.3148 54.0503 54.2100 54.2599 55.3386 68.1020 68.8086 68.9298 69.1733 69.3349 70.0876 71.7641 74.3858 74.7186 75.2050 75.3311 75.5726 76.0871 76.5951 687.6240 689.2838 690.7375 694.9697 695.0496 695.9408 696.8453 -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 -0.915359 0.458939 0.465430 0.459067 -0.920202 0.462722 -0.960209 0.449984 0.458561 0.450001 -0.914385 0.465987 -0.918283 0.456037 0.458245 -0.918572 0.458415 0.456425 -0.899943 0.475579 0.471560 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 8.9154 0.5411 0.5346 0.5409 8.9202 0.5373 8.9602 0.5500 0.5414 0.5500 8.9144 0.5340 8.9183 0.5440 0.5418 8.9186 0.5416 0.5436 8.8999 0.5244 0.5284 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 -0.9154 0.4589 0.4654 0.4591 -0.9202 0.4627 -0.9602 0.4500 0.4586 0.4500 -0.9144 0.4660 -0.9183 0.4560 0.4582 -0.9186 0.4584 0.4564 -0.8999 0.4756 0.4716 1.6272 0.7736 0.8073 0.7730 1.6250 0.8152 1.5797 0.8251 0.7739 0.8252 1.6293 0.8066 1.6185 0.7758 0.8176 1.6181 0.8173 0.7752 1.6945 0.7993 0.7626 1.6272 0.7736 0.8073 0.7730 1.6250 0.8152 1.5797 0.8251 0.7739 0.8252 1.6293 0.8066 1.6185 0.7758 0.8176 1.6181 0.8173 0.7752 1.6945 0.7993 0.7626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7747 0.6628 0.1601 0.1433 0.7747 0.6285 0.7743 0.1885 0.1870 0.6714 0.6714 0.1539 0.1535 0.6650 0.1600 0.1411 0.7770 0.6576 0.6575 0.7771 0.6069 0.7603 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 7 15 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006855614 -533.958291375199 0.23794 0.13097 0.36890 2.00184 0.36492 2.36676 -0.24191 0.05296 -0.18895 2.40278 6.10738 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:.0518,1.7244,-2.0296;-.6496,2.3375,-2.2687;.1509,1.8273,-1.0586;2.9871,.3136,.4459;-1.804,.546,1.5059;-1.64,-.3185,1.0433;-1.2823,-1.7098,.2038;-.3592,-1.9213,.4627;-2.5468,.9367,1.035;-1.211,-1.3831,-.7192;2.4227,.2201,1.2192;1.6852,.8475,1.0604;-1.0233,-.7496,-2.3558;-.306,-1.2837,-2.7093;-.6308,.1463,-2.2434;1.3122,-2.242,.929;1.7188,-1.3525,1.0401;1.2478,-2.5906,1.8227;.3223,1.8664,.6721;-.4909,1.4117,1.0234;.3292,2.7456,1.0642; 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 381.7811411653 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.026e-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 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.0518,1.7244,-2.0296;-.6496,2.3375,-2.2687;.1509,1.8273,-1.0586;2.9871,.3136,.4459;-1.804,.546,1.5059;-1.64,-.3185,1.0433;-1.2823,-1.7098,.2038;-.3592,-1.9213,.4627;-2.5468,.9367,1.035;-1.211,-1.3831,-.7192;2.4227,.2201,1.2192;1.6852,.8475,1.0604;-1.0233,-.7496,-2.3558;-.306,-1.2837,-2.7093;-.6308,.1463,-2.2434;1.3122,-2.242,.929;1.7188,-1.3525,1.0401;1.2478,-2.5906,1.8227;.3223,1.8664,.6721;-.4909,1.4117,1.0234;.3292,2.7456,1.0642; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1542 GEPOL Volume 818.6722 GEPOL Surface-area 673.3284 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00701114 381.78114117 -915.78815231 -1496.77143245 580.98328014 -0.06529025 -1064.71019266 530.70318152 2.00622538 35.000002752746 35.000002752746 70.000005505491 -35.086690486347 -3.127657533544 -38.214348019891 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 -530.3763 -530.0655 -530.0561 -530.0288 -529.9613 -529.9555 -529.6414 -30.5636 -30.1806 -30.1193 -30.0596 -29.7315 -29.6217 -29.2987 -16.2491 -15.9056 -15.8786 -15.8043 -15.7719 -15.7622 -15.5917 -13.2067 -12.9796 -12.7509 -12.1526 -11.9305 -11.8891 -11.4537 -10.2034 -10.0179 -9.9752 -9.9416 -9.8679 -9.8338 -9.6290 3.1128 4.3353 4.4986 4.8016 5.3446 5.4743 6.8594 7.9719 8.1495 8.8784 9.4368 9.5715 10.1507 10.2058 22.3129 22.8819 23.1669 23.4230 23.8836 23.9414 24.4546 24.9532 25.4616 25.5888 26.1487 26.5810 27.0403 27.2164 27.5050 27.5811 27.8655 28.5478 28.8834 29.3874 31.1819 31.3807 31.5972 31.8098 32.0953 32.3030 32.7761 33.3854 33.4435 33.8591 34.0266 35.4511 35.9007 37.6513 40.3374 47.3613 47.9951 48.0379 48.1424 48.2658 48.3487 48.3924 48.5288 48.6084 48.6464 48.7200 48.7419 48.7659 48.8719 48.9391 49.0243 49.1294 49.3865 49.4363 49.5795 51.0591 51.7785 51.9414 53.3155 54.0506 54.2104 54.2601 55.3382 68.1023 68.8087 68.9296 69.1732 69.3359 70.0884 71.7641 74.3860 74.7185 75.2050 75.3310 75.5732 76.0871 76.5964 687.6243 689.2859 690.7364 694.9685 695.0502 695.9436 696.8459 -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 -0.915363 0.458915 0.465458 0.459101 -0.920194 0.462713 -0.960190 0.449979 0.458524 0.449973 -0.914397 0.465961 -0.918290 0.456047 0.458248 -0.918574 0.458390 0.456455 -0.899912 0.475602 0.471555 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 8.9154 0.5411 0.5345 0.5409 8.9202 0.5373 8.9602 0.5500 0.5415 0.5500 8.9144 0.5340 8.9183 0.5440 0.5418 8.9186 0.5416 0.5435 8.8999 0.5244 0.5284 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 -0.9154 0.4589 0.4655 0.4591 -0.9202 0.4627 -0.9602 0.4500 0.4585 0.4500 -0.9144 0.4660 -0.9183 0.4560 0.4582 -0.9186 0.4584 0.4565 -0.8999 0.4756 0.4716 1.6272 0.7736 0.8073 0.7730 1.6250 0.8152 1.5797 0.8251 0.7739 0.8252 1.6293 0.8066 1.6185 0.7758 0.8176 1.6181 0.8174 0.7752 1.6946 0.7993 0.7626 1.6272 0.7736 0.8073 0.7730 1.6250 0.8152 1.5797 0.8251 0.7739 0.8252 1.6293 0.8066 1.6185 0.7758 0.8176 1.6181 0.8174 0.7752 1.6946 0.7993 0.7626 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7747 0.6628 0.1601 0.1433 0.7747 0.6285 0.7743 0.1884 0.1870 0.6714 0.6714 0.1539 0.1535 0.6650 0.1600 0.1411 0.7770 0.6576 0.6575 0.7771 0.6070 0.7603 0 1 0 2 0 14 2 18 3 10 4 5 4 8 4 19 5 6 6 7 6 9 7 15 9 12 10 11 10 16 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.006855614 -533.958285942567 0.23794 0.13106 0.36900 2.00184 0.36510 2.36693 -0.24191 0.05277 -0.18914 2.40298 6.10789