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:1.2763,1.2773,-1.068;1.8096,1.8338,-1.6432;.9543,1.8613,-.343;-.4186,.5875,-1.5789;-1.5964,.6365,1.2071;-1.0123,-.0732,1.5766;.0901,-1.2374,2.0936;.7481,-1.2491,1.3578;-2.3688,.672,1.7796;-.3858,-2.0683,1.9958;-1.2926,.1586,-1.5646;-1.5792,.2849,-.6426;1.7586,-1.3065,-.0434;1.101,-1.7841,-.5908;1.7155,-.3939,-.382;-.3299,-2.4006,-1.4939;-.014,-2.5805,-2.3844;-.7442,-1.5106,-1.5557;.1728,2.7036,.9603;-.2897,3.4251,.5226;-.5225,2.0321,1.1296; 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 393.4502535275 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 3.247e-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:1.2763,1.2773,-1.068;1.8096,1.8338,-1.6432;.9543,1.8613,-.343;-.4186,.5875,-1.5789;-1.5964,.6365,1.2071;-1.0123,-.0732,1.5766;.0901,-1.2374,2.0936;.7481,-1.2491,1.3578;-2.3688,.672,1.7796;-.3858,-2.0683,1.9958;-1.2926,.1586,-1.5646;-1.5792,.2849,-.6426;1.7586,-1.3065,-.0434;1.101,-1.7841,-.5908;1.7155,-.3939,-.382;-.3299,-2.4006,-1.4939;-.014,-2.5805,-2.3844;-.7442,-1.5106,-1.5557;.1728,2.7036,.9603;-.2897,3.4251,.5226;-.5225,2.0321,1.1296; 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 1528 GEPOL Volume 822.7002 GEPOL Surface-area 664.8486 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01030319 393.45025353 -927.46055672 -1520.00335845 592.54280173 -0.06047605 -1064.67891092 530.66860773 2.00629714 34.999969150107 34.999969150107 69.999938300214 -35.078754320645 -3.126996672678 -38.205750993322 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 -530.2692 -530.2248 -530.1125 -530.0824 -529.9734 -529.9251 -529.8020 -30.5302 -30.2308 -30.1614 -30.0093 -29.8309 -29.5983 -29.4527 -16.2698 -16.0953 -15.8120 -15.7975 -15.7731 -15.6394 -15.5648 -13.3695 -12.9539 -12.4839 -12.2745 -12.1020 -11.9334 -11.4206 -10.1952 -10.1510 -9.9968 -9.9824 -9.9071 -9.8022 -9.7486 2.9551 4.3129 4.4532 5.0770 5.2697 6.4240 6.6605 8.0000 8.2106 8.9086 9.0292 9.3040 9.5156 9.8540 21.8914 22.3744 23.1387 23.6854 23.9079 24.2500 24.7087 25.2382 25.5847 25.7984 26.3076 26.6277 26.8377 27.1026 27.4129 28.1351 28.1819 28.6325 29.6580 30.0542 30.6416 31.1003 31.2629 31.6150 32.3055 32.5933 32.6955 33.0821 33.8368 34.3524 35.1351 36.5361 37.2598 38.4476 39.2103 47.1026 47.5680 47.9832 48.2068 48.2404 48.3936 48.4498 48.4942 48.6188 48.6744 48.7322 48.7821 48.8693 48.9550 49.0171 49.1753 49.2959 49.4429 49.4935 50.6549 50.9707 51.4375 53.2744 53.5046 53.9158 54.4729 54.8568 55.2983 67.8635 68.2425 68.7537 69.1534 69.5573 70.0560 70.3226 73.4315 74.1051 74.3905 74.5823 74.8848 75.2748 75.8617 687.1767 688.8547 691.6129 694.0271 695.1049 695.2449 696.4032 -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 -0.900924 0.467311 0.464692 0.448973 -0.902264 0.470821 -0.914387 0.458459 0.468576 0.458852 -0.933081 0.453042 -0.943818 0.446840 0.451308 -0.917474 0.456219 0.454257 -0.911289 0.460324 0.463564 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 8.9009 0.5327 0.5353 0.5510 8.9023 0.5292 8.9144 0.5415 0.5314 0.5411 8.9331 0.5470 8.9438 0.5532 0.5487 8.9175 0.5438 0.5457 8.9113 0.5397 0.5364 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 -0.9009 0.4673 0.4647 0.4490 -0.9023 0.4708 -0.9144 0.4585 0.4686 0.4589 -0.9331 0.4530 -0.9438 0.4468 0.4513 -0.9175 0.4562 0.4543 -0.9113 0.4603 0.4636 1.6753 0.7670 0.8090 0.8199 1.6820 0.8033 1.6298 0.8194 0.7659 0.7738 1.6098 0.8150 1.5994 0.8278 0.8186 1.6182 0.7762 0.8220 1.6325 0.7726 0.8081 1.6753 0.7670 0.8090 0.8199 1.6820 0.8033 1.6298 0.8194 0.7659 0.7738 1.6098 0.8150 1.5994 0.8278 0.8186 1.6182 0.7762 0.8220 1.6325 0.7726 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7646 0.6431 0.1153 0.1172 0.1636 0.7034 0.6253 0.7633 0.1140 0.1413 0.1750 0.6475 0.7741 0.1733 0.7026 0.1594 0.6786 0.7005 0.1484 0.7778 0.6610 0.7738 0.6664 0 1 0 2 0 3 0 14 2 18 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007543009 -533.958211432310 -0.96908 -0.09703 -1.06611 1.14388 0.23543 1.37930 -0.78295 0.12511 -0.65783 1.86328 4.73608 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:1.2756,1.2772,-1.0685;1.8095,1.8339,-1.643;.9559,1.8603,-.3416;-.4187,.586,-1.5797;-1.5965,.6364,1.2072;-1.0121,-.0727,1.5771;.0901,-1.2371,2.0936;.7482,-1.2501,1.3578;-2.3687,.6722,1.7801;-.3854,-2.0684,1.9973;-1.2939,.1596,-1.5647;-1.578,.2837,-.6415;1.7581,-1.3068,-.0435;1.0986,-1.7839,-.5893;1.7159,-.3945,-.3829;-.3313,-2.4007,-1.4953;-.0108,-2.5772,-2.3849;-.7438,-1.5097,-1.5554;.1724,2.7039,.9597;-.2905,3.4243,.5207;-.5223,2.032,1.1295; 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 393.4332485146 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 3.246e-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:1.2756,1.2772,-1.0685;1.8095,1.8339,-1.643;.9559,1.8603,-.3416;-.4187,.586,-1.5797;-1.5965,.6364,1.2072;-1.0121,-.0727,1.5771;.0901,-1.2371,2.0936;.7482,-1.2501,1.3578;-2.3687,.6722,1.7801;-.3854,-2.0684,1.9973;-1.2939,.1596,-1.5647;-1.578,.2837,-.6415;1.7581,-1.3068,-.0435;1.0986,-1.7839,-.5893;1.7159,-.3945,-.3829;-.3313,-2.4007,-1.4953;-.0108,-2.5772,-2.3849;-.7438,-1.5097,-1.5554;.1724,2.7039,.9597;-.2905,3.4243,.5207;-.5223,2.032,1.1295; 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 1528 GEPOL Volume 822.7337 GEPOL Surface-area 664.8916 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01028372 393.43324851 -927.44353224 -1519.96215873 592.51862649 -0.06051139 -1064.67797395 530.66769022 2.00629884 34.999967561822 34.999967561822 69.999935123645 -35.078667882037 -3.126977353701 -38.205645235739 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 -530.2698 -530.2257 -530.1152 -530.0809 -529.9739 -529.9210 -529.8045 -30.5304 -30.2307 -30.1617 -30.0091 -29.8312 -29.5978 -29.4533 -16.2705 -16.0954 -15.8127 -15.7976 -15.7719 -15.6392 -15.5643 -13.3697 -12.9530 -12.4829 -12.2742 -12.1040 -11.9347 -11.4214 -10.1962 -10.1524 -9.9964 -9.9816 -9.9047 -9.8037 -9.7498 2.9542 4.3128 4.4521 5.0762 5.2700 6.4253 6.6603 7.9985 8.2102 8.9074 9.0305 9.3026 9.5121 9.8551 21.8942 22.3718 23.1372 23.6914 23.9089 24.2493 24.7089 25.2398 25.5889 25.7964 26.3069 26.6309 26.8336 27.1049 27.4139 28.1353 28.1794 28.6274 29.6519 30.0555 30.6445 31.1015 31.2652 31.6139 32.2985 32.5934 32.6953 33.0804 33.8407 34.3568 35.1349 36.5399 37.2630 38.4520 39.2142 47.1025 47.5692 47.9810 48.2072 48.2400 48.3925 48.4487 48.4945 48.6177 48.6764 48.7315 48.7811 48.8697 48.9539 49.0167 49.1756 49.2985 49.4464 49.4924 50.6581 50.9673 51.4314 53.2792 53.5035 53.9134 54.4758 54.8570 55.3027 67.8666 68.2462 68.7508 69.1471 69.5529 70.0578 70.3129 73.4365 74.1029 74.3875 74.5779 74.8816 75.2714 75.8682 687.1778 688.8548 691.6140 694.0267 695.1067 695.2452 696.4019 -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 -0.900914 0.467312 0.464667 0.448954 -0.902277 0.470849 -0.914373 0.458472 0.468588 0.458845 -0.933141 0.453035 -0.943744 0.446818 0.451307 -0.917435 0.456240 0.454205 -0.911298 0.460333 0.463558 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 8.9009 0.5327 0.5353 0.5510 8.9023 0.5292 8.9144 0.5415 0.5314 0.5412 8.9331 0.5470 8.9437 0.5532 0.5487 8.9174 0.5438 0.5458 8.9113 0.5397 0.5364 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 -0.9009 0.4673 0.4647 0.4490 -0.9023 0.4708 -0.9144 0.4585 0.4686 0.4588 -0.9331 0.4530 -0.9437 0.4468 0.4513 -0.9174 0.4562 0.4542 -0.9113 0.4603 0.4636 1.6753 0.7670 0.8090 0.8200 1.6820 0.8033 1.6298 0.8194 0.7658 0.7738 1.6098 0.8151 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 1.6753 0.7670 0.8090 0.8200 1.6820 0.8033 1.6298 0.8194 0.7658 0.7738 1.6098 0.8151 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7646 0.6432 0.1153 0.1171 0.1636 0.7034 0.6253 0.7633 0.1141 0.1413 0.1750 0.6474 0.7741 0.1734 0.7025 0.1594 0.6786 0.7006 0.1484 0.7778 0.6611 0.7738 0.6664 0 1 0 2 0 3 0 14 2 18 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007543647 -533.958195121443 -0.95802 -0.09603 -1.05405 1.14096 0.23511 1.37606 -0.77651 0.12570 -0.65081 1.85152 4.70618 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:1.2764,1.2769,-1.0681;1.8098,1.8332,-1.6435;.9543,1.8612,-.3434;-.4189,.5871,-1.5793;-1.5964,.6362,1.2073;-1.0122,-.0732,1.577;.0899,-1.2375,2.094;.748,-1.2495,1.3581;-2.3686,.6721,1.7801;-.3856,-2.0686,1.9968;-1.2933,.1589,-1.5643;-1.5788,.2848,-.6419;1.7581,-1.3068,-.043;1.1,-1.7839,-.5904;1.716,-.3943,-.3817;-.3302,-2.4003,-1.4949;-.0122,-2.578,-2.3851;-.7441,-1.51,-1.5555;.1726,2.7035,.9597;-.29,3.4246,.5215;-.5225,2.0319,1.1291; 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 393.4478455249 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 3.246e-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:1.2764,1.2769,-1.0681;1.8098,1.8332,-1.6435;.9543,1.8612,-.3434;-.4189,.5871,-1.5793;-1.5964,.6362,1.2073;-1.0122,-.0732,1.577;.0899,-1.2375,2.094;.748,-1.2495,1.3581;-2.3686,.6721,1.7801;-.3856,-2.0686,1.9968;-1.2933,.1589,-1.5643;-1.5788,.2848,-.6419;1.7581,-1.3068,-.043;1.1,-1.7839,-.5904;1.716,-.3943,-.3817;-.3302,-2.4003,-1.4949;-.0122,-2.578,-2.3851;-.7441,-1.51,-1.5555;.1726,2.7035,.9597;-.29,3.4246,.5215;-.5225,2.0319,1.1291; 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 1528 GEPOL Volume 822.6895 GEPOL Surface-area 664.8366 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01032112 393.44784552 -927.45816665 -1519.99658175 592.53841510 -0.06049111 -1064.67912706 530.66880593 2.00629680 34.999968121638 34.999968121638 69.999936243277 -35.078706170130 -3.126994272112 -38.205700442242 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 -530.2683 -530.2239 -530.1121 -530.0827 -529.9758 -529.9284 -529.8037 -30.5302 -30.2305 -30.1619 -30.0099 -29.8312 -29.5985 -29.4533 -16.2697 -16.0952 -15.8122 -15.7975 -15.7730 -15.6401 -15.5650 -13.3693 -12.9543 -12.4838 -12.2749 -12.1031 -11.9335 -11.4212 -10.1952 -10.1506 -9.9969 -9.9824 -9.9074 -9.8036 -9.7492 2.9550 4.3132 4.4528 5.0764 5.2699 6.4242 6.6604 8.0000 8.2101 8.9088 9.0290 9.3044 9.5153 9.8550 21.8921 22.3722 23.1377 23.6872 23.9079 24.2501 24.7082 25.2386 25.5858 25.7979 26.3078 26.6273 26.8368 27.1029 27.4131 28.1351 28.1808 28.6317 29.6574 30.0547 30.6427 31.1008 31.2628 31.6161 32.3034 32.5928 32.6956 33.0807 33.8379 34.3542 35.1359 36.5379 37.2597 38.4488 39.2128 47.1026 47.5690 47.9824 48.2070 48.2403 48.3928 48.4496 48.4941 48.6193 48.6748 48.7319 48.7823 48.8689 48.9540 49.0168 49.1753 49.2970 49.4438 49.4927 50.6569 50.9683 51.4333 53.2751 53.5042 53.9154 54.4733 54.8578 55.2966 67.8650 68.2434 68.7544 69.1501 69.5559 70.0572 70.3201 73.4320 74.1028 74.3922 74.5843 74.8850 75.2764 75.8649 687.1772 688.8552 691.6119 694.0277 695.1057 695.2461 696.4028 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 -0.900931 0.467292 0.464687 0.448972 -0.902264 0.470848 -0.914409 0.458480 0.468585 0.458855 -0.933100 0.453053 -0.943778 0.446808 0.451309 -0.917444 0.456235 0.454214 -0.911287 0.460318 0.463559 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 8.9009 0.5327 0.5353 0.5510 8.9023 0.5292 8.9144 0.5415 0.5314 0.5411 8.9331 0.5469 8.9438 0.5532 0.5487 8.9174 0.5438 0.5458 8.9113 0.5397 0.5364 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 -0.9009 0.4673 0.4647 0.4490 -0.9023 0.4708 -0.9144 0.4585 0.4686 0.4589 -0.9331 0.4531 -0.9438 0.4468 0.4513 -0.9174 0.4562 0.4542 -0.9113 0.4603 0.4636 1.6752 0.7671 0.8090 0.8199 1.6821 0.8033 1.6298 0.8193 0.7658 0.7738 1.6098 0.8150 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 1.6752 0.7671 0.8090 0.8199 1.6821 0.8033 1.6298 0.8193 0.7658 0.7738 1.6098 0.8150 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7646 0.6431 0.1153 0.1172 0.1636 0.7034 0.6253 0.7633 0.1141 0.1413 0.1750 0.6474 0.7741 0.1734 0.7025 0.1595 0.6786 0.7005 0.1484 0.7778 0.6610 0.7738 0.6664 0 1 0 2 0 3 0 14 2 18 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007543244 -533.958229215297 -0.96483 -0.09699 -1.06182 1.14498 0.23537 1.38035 -0.78198 0.12517 -0.65681 1.86124 4.73090 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:1.276,1.2768,-1.0688;1.8099,1.8334,-1.6434;.9554,1.8602,-.3427;-.4195,.5876,-1.5791;-1.5962,.6361,1.2075;-1.0122,-.0735,1.5772;.0902,-1.2374,2.0944;.7481,-1.2496,1.3584;-2.3685,.672,1.7801;-.3854,-2.0685,1.9975;-1.2937,.1593,-1.5641;-1.5789,.2847,-.6414;1.758,-1.3069,-.0429;1.0996,-1.7842,-.5898;1.7154,-.3944,-.3818;-.3305,-2.3997,-1.4953;-.0107,-2.5771,-2.385;-.7446,-1.5096,-1.5566;.1725,2.7036,.9592;-.2903,3.424,.5201;-.5224,2.0318,1.1292; 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 393.4516612836 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 3.246e-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 0.017 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:1.276,1.2768,-1.0688;1.8099,1.8334,-1.6434;.9554,1.8602,-.3427;-.4195,.5876,-1.5791;-1.5962,.6361,1.2075;-1.0122,-.0735,1.5772;.0902,-1.2374,2.0944;.7481,-1.2496,1.3584;-2.3685,.672,1.7801;-.3854,-2.0685,1.9975;-1.2937,.1593,-1.5641;-1.5789,.2847,-.6414;1.758,-1.3069,-.0429;1.0996,-1.7842,-.5898;1.7154,-.3944,-.3818;-.3305,-2.3997,-1.4953;-.0107,-2.5771,-2.385;-.7446,-1.5096,-1.5566;.1725,2.7036,.9592;-.2903,3.424,.5201;-.5224,2.0318,1.1292; 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 1528 GEPOL Volume 822.6904 GEPOL Surface-area 664.8521 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01029983 393.45166128 -927.46196111 -1520.00327745 592.54131634 -0.06048231 -1064.67882310 530.66852327 2.00629730 34.999968430704 34.999968430704 69.999936861409 -35.078758946044 -3.126998619194 -38.205757565238 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 -530.2700 -530.2264 -530.1152 -530.0810 -529.9724 -529.9210 -529.8025 -30.5305 -30.2309 -30.1616 -30.0092 -29.8312 -29.5977 -29.4528 -16.2700 -16.0957 -15.8116 -15.7982 -15.7719 -15.6390 -15.5651 -13.3698 -12.9538 -12.4837 -12.2745 -12.1026 -11.9341 -11.4209 -10.1958 -10.1519 -9.9966 -9.9822 -9.9062 -9.8013 -9.7489 2.9550 4.3134 4.4527 5.0763 5.2702 6.4254 6.6604 7.9996 8.2105 8.9086 9.0304 9.3045 9.5139 9.8549 21.8929 22.3721 23.1379 23.6882 23.9074 24.2492 24.7086 25.2390 25.5870 25.7963 26.3085 26.6280 26.8362 27.1044 27.4136 28.1352 28.1789 28.6321 29.6569 30.0541 30.6435 31.1010 31.2640 31.6164 32.3009 32.5952 32.6952 33.0816 33.8381 34.3548 35.1353 36.5379 37.2597 38.4512 39.2123 47.1036 47.5691 47.9825 48.2071 48.2407 48.3932 48.4489 48.4942 48.6171 48.6752 48.7317 48.7813 48.8696 48.9549 49.0171 49.1749 49.2964 49.4440 49.4928 50.6564 50.9695 51.4329 53.2765 53.5035 53.9156 54.4736 54.8566 55.2980 67.8640 68.2442 68.7514 69.1539 69.5552 70.0564 70.3174 73.4339 74.1065 74.3905 74.5828 74.8879 75.2715 75.8660 687.1777 688.8556 691.6134 694.0274 695.1074 695.2448 696.4038 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 -0.900930 0.467306 0.464674 0.448944 -0.902270 0.470849 -0.914392 0.458486 0.468591 0.458847 -0.933094 0.453052 -0.943776 0.446806 0.451304 -0.917434 0.456218 0.454229 -0.911300 0.460329 0.463561 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 8.9009 0.5327 0.5353 0.5511 8.9023 0.5292 8.9144 0.5415 0.5314 0.5412 8.9331 0.5469 8.9438 0.5532 0.5487 8.9174 0.5438 0.5458 8.9113 0.5397 0.5364 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 -0.9009 0.4673 0.4647 0.4489 -0.9023 0.4708 -0.9144 0.4585 0.4686 0.4588 -0.9331 0.4531 -0.9438 0.4468 0.4513 -0.9174 0.4562 0.4542 -0.9113 0.4603 0.4636 1.6752 0.7671 0.8090 0.8200 1.6821 0.8033 1.6298 0.8193 0.7658 0.7738 1.6098 0.8150 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 1.6752 0.7671 0.8090 0.8200 1.6821 0.8033 1.6298 0.8193 0.7658 0.7738 1.6098 0.8150 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7646 0.6432 0.1153 0.1172 0.1636 0.7034 0.6252 0.7633 0.1141 0.1413 0.1750 0.6474 0.7741 0.1734 0.7025 0.1595 0.6786 0.7006 0.1484 0.7778 0.6610 0.7738 0.6665 0 1 0 2 0 3 0 14 2 18 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007543437 -533.958205783255 -0.96284 -0.09676 -1.05961 1.14299 0.23514 1.37813 -0.78028 0.12541 -0.65487 1.85765 4.72178 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:1.2767,1.2762,-1.0686;1.8101,1.8326,-1.6439;.9547,1.8605,-.3438;-.4193,.5869,-1.5791;-1.5963,.6355,1.2075;-1.0118,-.0734,1.5778;.0902,-1.2373,2.0949;.7481,-1.25,1.3589;-2.3684,.6718,1.7804;-.3853,-2.0686,1.9988;-1.2943,.16,-1.5639;-1.5787,.2847,-.6409;1.7575,-1.3075,-.0425;1.0985,-1.784,-.5894;1.7161,-.395,-.3815;-.3308,-2.3994,-1.4965;-.0092,-2.574,-2.3861;-.7447,-1.509,-1.5559;.1722,2.7033,.9586;-.2906,3.4236,.5194;-.5226,2.0315,1.1284; 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 393.4452279455 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 3.245e-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 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:1.2767,1.2762,-1.0686;1.8101,1.8326,-1.6439;.9547,1.8605,-.3438;-.4193,.5869,-1.5791;-1.5963,.6355,1.2075;-1.0118,-.0734,1.5778;.0902,-1.2373,2.0949;.7481,-1.25,1.3589;-2.3684,.6718,1.7804;-.3853,-2.0686,1.9988;-1.2943,.16,-1.5639;-1.5787,.2847,-.6409;1.7575,-1.3075,-.0425;1.0985,-1.784,-.5894;1.7161,-.395,-.3815;-.3308,-2.3994,-1.4965;-.0092,-2.574,-2.3861;-.7447,-1.509,-1.5559;.1722,2.7033,.9586;-.2906,3.4236,.5194;-.5226,2.0315,1.1284; 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 1528 GEPOL Volume 822.6707 GEPOL Surface-area 664.8249 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01030494 393.44522795 -927.45553289 -1519.98721570 592.53168282 -0.06052810 -1064.67866869 530.66836374 2.00629761 34.999967755513 34.999967755513 69.999935511026 -35.078714410814 -3.126992878594 -38.205707289408 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 -530.2689 -530.2233 -530.1125 -530.0825 -529.9755 -529.9251 -529.8045 -30.5304 -30.2305 -30.1620 -30.0098 -29.8311 -29.5981 -29.4535 -16.2696 -16.0952 -15.8121 -15.7978 -15.7721 -15.6396 -15.5655 -13.3692 -12.9544 -12.4833 -12.2753 -12.1040 -11.9334 -11.4216 -10.1955 -10.1508 -9.9969 -9.9823 -9.9064 -9.8033 -9.7497 2.9547 4.3137 4.4520 5.0756 5.2705 6.4256 6.6607 7.9999 8.2099 8.9086 9.0303 9.3041 9.5139 9.8558 21.8934 22.3699 23.1365 23.6894 23.9078 24.2500 24.7085 25.2398 25.5883 25.7970 26.3091 26.6277 26.8355 27.1041 27.4135 28.1341 28.1782 28.6322 29.6563 30.0553 30.6456 31.1009 31.2638 31.6183 32.2990 32.5931 32.6952 33.0794 33.8391 34.3570 35.1381 36.5408 37.2597 38.4536 39.2176 47.1039 47.5700 47.9819 48.2075 48.2405 48.3923 48.4492 48.4941 48.6192 48.6756 48.7316 48.7822 48.8692 48.9537 49.0167 49.1752 49.2983 49.4449 49.4919 50.6584 50.9665 51.4284 53.2759 53.5033 53.9152 54.4748 54.8586 55.2965 67.8679 68.2458 68.7537 69.1461 69.5543 70.0581 70.3169 73.4325 74.1042 74.3915 74.5819 74.8881 75.2761 75.8686 687.1788 688.8561 691.6134 694.0286 695.1075 695.2480 696.4026 -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 -0.900938 0.467288 0.464670 0.448928 -0.902268 0.470863 -0.914401 0.458507 0.468594 0.458854 -0.933147 0.453077 -0.943755 0.446808 0.451296 -0.917414 0.456241 0.454206 -0.911285 0.460320 0.463557 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 8.9009 0.5327 0.5353 0.5511 8.9023 0.5291 8.9144 0.5415 0.5314 0.5411 8.9331 0.5469 8.9438 0.5532 0.5487 8.9174 0.5438 0.5458 8.9113 0.5397 0.5364 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 -0.9009 0.4673 0.4647 0.4489 -0.9023 0.4709 -0.9144 0.4585 0.4686 0.4589 -0.9331 0.4531 -0.9438 0.4468 0.4513 -0.9174 0.4562 0.4542 -0.9113 0.4603 0.4636 1.6752 0.7671 0.8090 0.8200 1.6821 0.8032 1.6298 0.8193 0.7658 0.7738 1.6098 0.8150 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 1.6752 0.7671 0.8090 0.8200 1.6821 0.8032 1.6298 0.8193 0.7658 0.7738 1.6098 0.8150 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7646 0.6432 0.1153 0.1171 0.1636 0.7035 0.6252 0.7633 0.1142 0.1413 0.1751 0.6474 0.7741 0.1734 0.7024 0.1595 0.6786 0.7006 0.1484 0.7778 0.6611 0.7738 0.6665 0 1 0 2 0 3 0 14 2 18 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007543649 -533.958211810612 -0.96024 -0.09658 -1.05682 1.14524 0.23496 1.38021 -0.77893 0.12563 -0.65329 1.85705 4.72025 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:1.2767,1.2762,-1.0686;1.8101,1.8326,-1.6439;.9547,1.8605,-.3438;-.4193,.5869,-1.5791;-1.5963,.6355,1.2075;-1.0118,-.0734,1.5778;.0902,-1.2373,2.0949;.7481,-1.25,1.3589;-2.3684,.6718,1.7804;-.3853,-2.0686,1.9988;-1.2943,.16,-1.5639;-1.5787,.2847,-.6409;1.7575,-1.3075,-.0425;1.0985,-1.784,-.5894;1.7161,-.395,-.3815;-.3308,-2.3994,-1.4965;-.0092,-2.574,-2.3861;-.7447,-1.509,-1.5559;.1722,2.7033,.9586;-.2906,3.4236,.5194;-.5226,2.0315,1.1284; 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 393.4452279455 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 3.245e-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:1.2767,1.2762,-1.0686;1.8101,1.8326,-1.6439;.9547,1.8605,-.3438;-.4193,.5869,-1.5791;-1.5963,.6355,1.2075;-1.0118,-.0734,1.5778;.0902,-1.2373,2.0949;.7481,-1.25,1.3589;-2.3684,.6718,1.7804;-.3853,-2.0686,1.9988;-1.2943,.16,-1.5639;-1.5787,.2847,-.6409;1.7575,-1.3075,-.0425;1.0985,-1.784,-.5894;1.7161,-.395,-.3815;-.3308,-2.3994,-1.4965;-.0092,-2.574,-2.3861;-.7447,-1.509,-1.5559;.1722,2.7033,.9586;-.2906,3.4236,.5194;-.5226,2.0315,1.1284; 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 1528 GEPOL Volume 822.6707 GEPOL Surface-area 664.8249 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01030913 393.44522795 -927.45553707 -1519.98736509 592.53182802 -0.06052216 -1064.67874050 530.66843137 2.00629749 34.999967763749 34.999967763749 69.999935527498 -35.078711589810 -3.126992923475 -38.205704513285 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 -530.2695 -530.2260 -530.1147 -530.0813 -529.9742 -529.9234 -529.8033 -30.5306 -30.2309 -30.1619 -30.0096 -29.8313 -29.5979 -29.4532 -16.2699 -16.0956 -15.8119 -15.7981 -15.7718 -15.6394 -15.5651 -13.3693 -12.9544 -12.4833 -12.2752 -12.1038 -11.9334 -11.4217 -10.1958 -10.1514 -9.9967 -9.9829 -9.9060 -9.8027 -9.7493 2.9548 4.3137 4.4520 5.0756 5.2704 6.4256 6.6608 7.9999 8.2098 8.9087 9.0303 9.3043 9.5138 9.8558 21.8934 22.3700 23.1366 23.6895 23.9079 24.2500 24.7085 25.2398 25.5884 25.7969 26.3092 26.6277 26.8356 27.1045 27.4134 28.1342 28.1782 28.6322 29.6563 30.0550 30.6455 31.1007 31.2640 31.6182 32.2989 32.5930 32.6952 33.0793 33.8390 34.3569 35.1380 36.5409 37.2598 38.4537 39.2177 47.1038 47.5701 47.9819 48.2076 48.2405 48.3924 48.4489 48.4940 48.6188 48.6756 48.7316 48.7819 48.8695 48.9540 49.0169 49.1752 49.2983 49.4452 49.4921 50.6585 50.9665 51.4285 53.2757 53.5033 53.9150 54.4751 54.8582 55.2967 67.8681 68.2459 68.7536 69.1464 69.5541 70.0579 70.3168 73.4322 74.1045 74.3914 74.5822 74.8882 75.2761 75.8686 687.1781 688.8566 691.6132 694.0282 695.1079 695.2476 696.4032 -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 -0.900950 0.467292 0.464667 0.448911 -0.902278 0.470871 -0.914400 0.458512 0.468598 0.458856 -0.933135 0.453084 -0.943747 0.446794 0.451301 -0.917399 0.456229 0.454203 -0.911294 0.460324 0.463563 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 8.9010 0.5327 0.5353 0.5511 8.9023 0.5291 8.9144 0.5415 0.5314 0.5411 8.9331 0.5469 8.9437 0.5532 0.5487 8.9174 0.5438 0.5458 8.9113 0.5397 0.5364 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 -0.9010 0.4673 0.4647 0.4489 -0.9023 0.4709 -0.9144 0.4585 0.4686 0.4589 -0.9331 0.4531 -0.9437 0.4468 0.4513 -0.9174 0.4562 0.4542 -0.9113 0.4603 0.4636 1.6752 0.7671 0.8090 0.8200 1.6821 0.8032 1.6298 0.8193 0.7658 0.7738 1.6098 0.8150 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 1.6752 0.7671 0.8090 0.8200 1.6821 0.8032 1.6298 0.8193 0.7658 0.7738 1.6098 0.8150 1.5995 0.8279 0.8186 1.6183 0.7762 0.8220 1.6325 0.7726 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7646 0.6432 0.1153 0.1171 0.1636 0.7035 0.6252 0.7633 0.1142 0.1413 0.1751 0.6474 0.7741 0.1734 0.7024 0.1595 0.6786 0.7006 0.1484 0.7778 0.6611 0.7738 0.6665 0 1 0 2 0 3 0 14 2 18 3 10 4 5 4 8 4 11 4 20 5 6 6 7 6 9 7 12 10 11 10 17 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007543649 -533.958215993452 -0.96024 -0.09669 -1.05693 1.14524 0.23488 1.38012 -0.77893 0.12570 -0.65323 1.85703 4.72019