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:.2231,1.2925,1.9253;-.57,1.2701,1.3655;.3459,.3681,2.1919;1.4139,1.4605,.5221;.5214,-2.3051,1.3062;.3266,-3.2189,1.0644;-1.3861,-.3069,-1.4414;-1.6884,-.4998,-.5335;.8883,-1.911,.4869;-.4804,-.6596,-1.4529;1.8272,1.5026,-.3627;1.1056,1.8702,-.912;1.3299,-1.0629,-1.0062;1.9828,-1.3986,-1.6323;1.6057,-.1373,-.7916;-1.9841,-1.1485,1.2082;-2.5982,-1.8773,1.0725;-1.1053,-1.5785,1.2967;-.5337,2.3058,-1.6724;-.9055,1.3925,-1.5929;-.9276,2.7978,-.9349; 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 388.7104560580 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 3.381e-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:.2231,1.2925,1.9253;-.57,1.2701,1.3655;.3459,.3681,2.1919;1.4139,1.4605,.5221;.5214,-2.3051,1.3062;.3266,-3.2189,1.0644;-1.3861,-.3069,-1.4414;-1.6884,-.4998,-.5335;.8883,-1.911,.4869;-.4804,-.6596,-1.4529;1.8272,1.5026,-.3627;1.1056,1.8702,-.912;1.3299,-1.0629,-1.0062;1.9828,-1.3986,-1.6323;1.6057,-.1373,-.7916;-1.9841,-1.1485,1.2082;-2.5982,-1.8773,1.0725;-1.1053,-1.5785,1.2967;-.5337,2.3058,-1.6724;-.9055,1.3925,-1.5929;-.9276,2.7978,-.9349; 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 1547 GEPOL Volume 833.4262 GEPOL Surface-area 693.0965 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00273818 388.71045606 -922.71319424 -1509.76483143 587.05163720 -0.06855972 -1064.59323912 530.59050094 2.00643102 35.000010605757 35.000010605757 70.000021211513 -35.065690431391 -3.120956035235 -38.186646466626 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 -530.4834 -530.2707 -530.1192 -530.0011 -529.9952 -529.8911 -529.8849 -30.4769 -30.3032 -30.0980 -30.0093 -29.7716 -29.6776 -29.4269 -16.1745 -15.9584 -15.8822 -15.7584 -15.7470 -15.5571 -15.4701 -13.1708 -12.7290 -12.4888 -12.2854 -12.2532 -12.0584 -11.6009 -10.2109 -10.1898 -10.0023 -9.9403 -9.8533 -9.8268 -9.7389 2.4756 4.0090 4.3699 4.9499 5.3991 6.3664 6.4292 6.8476 8.1417 8.6059 8.7200 9.0283 9.4467 9.6636 22.0797 22.5979 22.7550 23.6851 23.8580 24.3180 24.4175 25.0519 25.6198 25.7662 25.9403 26.4931 26.6843 27.4093 27.4518 27.9749 28.1635 28.8132 29.2304 29.4194 29.9770 30.6242 30.8904 31.2035 31.9460 32.3735 32.8059 33.4938 33.7937 33.8898 34.7629 36.0052 37.9947 38.6862 39.4850 45.7462 47.6909 47.9667 48.1568 48.3130 48.3286 48.5020 48.5269 48.5600 48.5817 48.7914 48.8552 48.8930 48.9431 49.0416 49.2625 49.3142 49.3464 49.4618 49.5569 50.3009 51.6034 52.0913 53.5141 53.9617 54.2596 55.0918 55.9523 64.8074 67.6684 68.3263 68.8364 69.3778 69.4644 70.1541 72.4583 73.6324 73.9672 74.1007 74.4687 74.6541 75.1906 686.0853 688.7051 691.1197 692.4249 694.4396 695.1048 696.2427 -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 -0.875358 0.462808 0.466540 0.449722 -0.911924 0.459760 -0.936828 0.447099 0.463166 0.449449 -0.936003 0.445722 -0.901936 0.468637 0.464807 -0.917731 0.455862 0.455576 -0.918153 0.453223 0.455564 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 8.8754 0.5372 0.5335 0.5503 8.9119 0.5402 8.9368 0.5529 0.5368 0.5506 8.9360 0.5543 8.9019 0.5314 0.5352 8.9177 0.5441 0.5444 8.9182 0.5468 0.5444 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 -0.8754 0.4628 0.4665 0.4497 -0.9119 0.4598 -0.9368 0.4471 0.4632 0.4494 -0.9360 0.4457 -0.9019 0.4686 0.4648 -0.9177 0.4559 0.4556 -0.9182 0.4532 0.4556 1.6677 0.7780 0.7724 0.8196 1.6306 0.7732 1.6023 0.8259 0.8088 0.8179 1.6102 0.8269 1.6777 0.7660 0.8109 1.6159 0.7769 0.8191 1.6147 0.8220 0.7776 1.6677 0.7780 0.7724 0.8196 1.6306 0.7732 1.6023 0.8259 0.8088 0.8179 1.6102 0.8269 1.6777 0.7660 0.8109 1.6159 0.7769 0.8191 1.6147 0.8220 0.7776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7599 0.7604 0.1279 0.6942 0.7735 0.6709 0.1481 0.6946 0.7051 0.1549 0.1323 0.1357 0.1119 0.6896 0.1789 0.1384 0.7635 0.6286 0.7771 0.6669 0.6654 0.7771 0 1 0 2 0 3 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 9 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007563869 -533.955543352891 -0.50088 0.10215 -0.39873 -2.22780 -0.10983 -2.33763 0.19614 0.21139 0.40752 2.40616 6.11596 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:.2282,1.2926,1.9267;-.5644,1.2709,1.378;.3471,.3742,2.1928;1.4135,1.4615,.5177;.5181,-2.3012,1.3029;.3307,-3.2163,1.0697;-1.3781,-.3013,-1.44;-1.6875,-.5099,-.538;.8851,-1.9112,.4827;-.4761,-.6651,-1.454;1.8227,1.5026,-.3683;1.1002,1.8721,-.9141;1.3281,-1.0648,-1.0056;1.9822,-1.4046,-1.6244;1.6036,-.1385,-.7946;-1.9852,-1.145,1.1988;-2.5976,-1.8744,1.0642;-1.1072,-1.5738,1.2892;-.5375,2.3003,-1.6668;-.9093,1.3944,-1.574;-.9255,2.793,-.936; 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 389.3231445196 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 3.375e-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:.2282,1.2926,1.9267;-.5644,1.2709,1.378;.3471,.3742,2.1928;1.4135,1.4615,.5177;.5181,-2.3012,1.3029;.3307,-3.2163,1.0697;-1.3781,-.3013,-1.44;-1.6875,-.5099,-.538;.8851,-1.9112,.4827;-.4761,-.6651,-1.454;1.8227,1.5026,-.3683;1.1002,1.8721,-.9141;1.3281,-1.0648,-1.0056;1.9822,-1.4046,-1.6244;1.6036,-.1385,-.7946;-1.9852,-1.145,1.1988;-2.5976,-1.8744,1.0642;-1.1072,-1.5738,1.2892;-.5375,2.3003,-1.6668;-.9093,1.3944,-1.574;-.9255,2.793,-.936; 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 1547 GEPOL Volume 831.8278 GEPOL Surface-area 691.5340 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00308234 389.32314452 -923.32622686 -1510.97324110 587.64701424 -0.06824830 -1064.66322361 530.66014127 2.00629959 35.000014264446 35.000014264446 70.000028528891 -35.075129907221 -3.121929218499 -38.197059125720 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 -530.4568 -530.2689 -530.1042 -529.9994 -529.9716 -529.8857 -529.8706 -30.5172 -30.3569 -30.1225 -30.0426 -29.7991 -29.6894 -29.4445 -16.1993 -16.0207 -15.9109 -15.7882 -15.7625 -15.5639 -15.4848 -13.1832 -12.7491 -12.5046 -12.3000 -12.2618 -12.0741 -11.5974 -10.2249 -10.1969 -10.0009 -9.9440 -9.8543 -9.8307 -9.7418 2.5137 4.0532 4.3962 4.9769 5.4435 6.4049 6.4700 6.9094 8.1955 8.6305 8.7477 9.0836 9.5046 9.6911 22.1165 22.5877 22.7623 23.6862 23.8382 24.3243 24.4115 25.0579 25.6551 25.7865 25.9880 26.5032 26.6989 27.4210 27.4844 27.9932 28.1695 28.8370 29.2614 29.4158 30.0025 30.6706 30.9439 31.2448 32.0193 32.4468 32.8541 33.5047 33.8188 33.9472 34.7773 36.0386 38.0155 38.6876 39.5179 45.7747 47.6599 47.9740 48.1465 48.3041 48.3372 48.4881 48.5065 48.5209 48.5602 48.7824 48.8450 48.8766 48.9338 49.0333 49.2521 49.3168 49.3354 49.4567 49.5314 50.3048 51.6036 52.1004 53.5077 53.9650 54.2697 55.0995 55.9261 65.0153 67.8291 68.4452 68.9305 69.5370 69.6204 70.2475 72.7442 73.7082 74.1215 74.3055 74.5345 74.7214 75.2679 686.1272 688.7593 691.2459 692.4490 694.5349 695.1386 696.3127 -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 -0.875566 0.462793 0.466450 0.449769 -0.912449 0.459707 -0.937750 0.447190 0.463430 0.449586 -0.936309 0.446086 -0.901801 0.468775 0.464985 -0.917406 0.456096 0.455885 -0.918781 0.453844 0.455468 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 8.8756 0.5372 0.5336 0.5502 8.9124 0.5403 8.9378 0.5528 0.5366 0.5504 8.9363 0.5539 8.9018 0.5312 0.5350 8.9174 0.5439 0.5441 8.9188 0.5462 0.5445 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 -0.8756 0.4628 0.4664 0.4498 -0.9124 0.4597 -0.9378 0.4472 0.4634 0.4496 -0.9363 0.4461 -0.9018 0.4688 0.4650 -0.9174 0.4561 0.4559 -0.9188 0.4538 0.4555 1.6675 0.7779 0.7724 0.8195 1.6299 0.7732 1.6014 0.8260 0.8087 0.8177 1.6100 0.8267 1.6783 0.7658 0.8108 1.6170 0.7766 0.8189 1.6143 0.8219 0.7775 1.6675 0.7779 0.7724 0.8195 1.6299 0.7732 1.6014 0.8260 0.8087 0.8177 1.6100 0.8267 1.6783 0.7658 0.8108 1.6170 0.7766 0.8189 1.6143 0.8219 0.7775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7603 0.7607 0.1272 0.6947 0.7736 0.6702 0.1482 0.6932 0.7047 0.1559 0.1340 0.1362 0.1122 0.6889 0.1789 0.1390 0.7634 0.6285 0.7770 0.6666 0.6647 0.7774 0 1 0 2 0 3 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 9 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007574520 -533.955800361927 -0.49785 0.10091 -0.39694 -2.24243 -0.11380 -2.35622 0.21952 0.21209 0.43161 2.42809 6.17173 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:.2341,1.2944,1.9306;-.5608,1.2732,1.3882;.3533,.3777,2.1969;1.4136,1.4609,.5132;.5153,-2.297,1.3016;.3339,-3.2143,1.0748;-1.3746,-.3022,-1.4389;-1.6808,-.5103,-.5356;.8822,-1.9089,.4805;-.4708,-.6619,-1.4547;1.8196,1.5026,-.374;1.0939,1.869,-.9179;1.3263,-1.0671,-1.0052;1.9832,-1.4117,-1.6175;1.6018,-.1403,-.7966;-1.9875,-1.1426,1.1879;-2.5993,-1.8725,1.0544;-1.11,-1.5711,1.2822;-.5409,2.3,-1.6602;-.9099,1.3935,-1.5752;-.9313,2.7842,-.9274; 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 389.6049704316 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 3.371e-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:.2341,1.2944,1.9306;-.5608,1.2732,1.3882;.3533,.3777,2.1969;1.4136,1.4609,.5132;.5153,-2.297,1.3016;.3339,-3.2143,1.0748;-1.3746,-.3022,-1.4389;-1.6808,-.5103,-.5356;.8822,-1.9089,.4805;-.4708,-.6619,-1.4547;1.8196,1.5026,-.374;1.0939,1.869,-.9179;1.3263,-1.0671,-1.0052;1.9832,-1.4117,-1.6175;1.6018,-.1403,-.7966;-1.9875,-1.1426,1.1879;-2.5993,-1.8725,1.0544;-1.11,-1.5711,1.2822;-.5409,2.3,-1.6602;-.9099,1.3935,-1.5752;-.9313,2.7842,-.9274; 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 1544 GEPOL Volume 830.9842 GEPOL Surface-area 690.6597 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00324843 389.60497043 -923.60821886 -1511.52999692 587.92177806 -0.06819152 -1064.68154988 530.67830145 2.00626547 35.000010103630 35.000010103630 70.000020207260 -35.077635014945 -3.122300208004 -38.199935222949 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 -530.4472 -530.2740 -530.0968 -530.0056 -529.9684 -529.8835 -529.8550 -30.5290 -30.3707 -30.1298 -30.0541 -29.8055 -29.6901 -29.4442 -16.2118 -16.0388 -15.9252 -15.8005 -15.7684 -15.5651 -15.4849 -13.1897 -12.7521 -12.5053 -12.3019 -12.2659 -12.0799 -11.5923 -10.2280 -10.2002 -10.0017 -9.9457 -9.8552 -9.8305 -9.7367 2.5240 4.0637 4.4022 4.9840 5.4567 6.4157 6.4910 6.9307 8.2106 8.6530 8.7675 9.1046 9.5346 9.7071 22.1304 22.5701 22.7681 23.6783 23.8363 24.3318 24.4079 25.0604 25.6603 25.7903 25.9990 26.5083 26.6913 27.4198 27.4950 27.9993 28.1736 28.8517 29.2559 29.3984 30.0230 30.6997 30.9638 31.2681 32.0473 32.4908 32.8647 33.5167 33.8159 33.9605 34.8193 36.0615 38.0283 38.7091 39.5218 45.7881 47.6563 47.9901 48.1454 48.3013 48.3393 48.4760 48.5026 48.5112 48.5490 48.7784 48.8434 48.8675 48.9293 49.0314 49.2546 49.3180 49.3325 49.4512 49.5225 50.3121 51.6314 52.1264 53.5210 53.9459 54.2799 55.0851 55.9036 65.0705 67.8730 68.4841 69.0084 69.5694 69.6909 70.2774 72.8153 73.7395 74.2015 74.3443 74.6074 74.7596 75.3025 686.1400 688.7780 691.3015 692.4763 694.5669 695.1761 696.3515 -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 -0.875614 0.462834 0.466335 0.449609 -0.912803 0.459651 -0.939009 0.447344 0.463611 0.449545 -0.936650 0.446341 -0.901609 0.468995 0.465194 -0.917065 0.456315 0.456117 -0.918645 0.453926 0.455581 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 8.8756 0.5372 0.5337 0.5504 8.9128 0.5403 8.9390 0.5527 0.5364 0.5505 8.9367 0.5537 8.9016 0.5310 0.5348 8.9171 0.5437 0.5439 8.9186 0.5461 0.5444 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 -0.8756 0.4628 0.4663 0.4496 -0.9128 0.4597 -0.9390 0.4473 0.4636 0.4495 -0.9367 0.4463 -0.9016 0.4690 0.4652 -0.9171 0.4563 0.4561 -0.9186 0.4539 0.4556 1.6672 0.7777 0.7724 0.8196 1.6294 0.7733 1.6000 0.8261 0.8086 0.8179 1.6096 0.8266 1.6790 0.7656 0.8106 1.6180 0.7764 0.8187 1.6149 0.8220 0.7774 1.6672 0.7777 0.7724 0.8196 1.6294 0.7733 1.6000 0.8261 0.8086 0.8179 1.6096 0.8266 1.6790 0.7656 0.8106 1.6180 0.7764 0.8187 1.6149 0.8220 0.7774 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7605 0.7609 0.1268 0.6952 0.7736 0.6695 0.1484 0.6916 0.7042 0.1563 0.1357 0.1368 0.1127 0.6880 0.1789 0.1398 0.7631 0.6282 0.7768 0.6662 0.6644 0.7773 0 1 0 2 0 3 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 9 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007581816 -533.955849956579 -0.48739 0.10126 -0.38612 -2.25456 -0.11470 -2.36926 0.23458 0.21387 0.44845 2.44205 6.20719 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:.2421,1.2975,1.9376;-.5551,1.2764,1.399;.3627,.3813,2.2038;1.4141,1.4618,.5083;.5134,-2.2922,1.3018;.3348,-3.2107,1.0789;-1.3692,-.3044,-1.44;-1.6793,-.5167,-.5382;.8805,-1.9047,.4803;-.4657,-.6654,-1.4544;1.8144,1.5015,-.3813;1.0858,1.8691,-.9213;1.3252,-1.0706,-1.0041;1.9838,-1.4192,-1.6121;1.6003,-.1431,-.7981;-1.9887,-1.1383,1.174;-2.6013,-1.8676,1.0401;-1.1124,-1.5684,1.2729;-.5469,2.2977,-1.6544;-.9127,1.3906,-1.5654;-.9346,2.7814,-.9199; 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 389.8507424509 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 3.368e-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:.2421,1.2975,1.9376;-.5551,1.2764,1.399;.3627,.3813,2.2038;1.4141,1.4618,.5083;.5134,-2.2922,1.3018;.3348,-3.2107,1.0789;-1.3692,-.3044,-1.44;-1.6793,-.5167,-.5382;.8805,-1.9047,.4803;-.4657,-.6654,-1.4544;1.8144,1.5015,-.3813;1.0858,1.8691,-.9213;1.3252,-1.0706,-1.0041;1.9838,-1.4192,-1.6121;1.6003,-.1431,-.7981;-1.9887,-1.1383,1.174;-2.6013,-1.8676,1.0401;-1.1124,-1.5684,1.2729;-.5469,2.2977,-1.6544;-.9127,1.3906,-1.5654;-.9346,2.7814,-.9199; 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 1544 GEPOL Volume 830.3936 GEPOL Surface-area 689.9865 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00343633 389.85074245 -923.85417878 -1512.02608708 588.17190830 -0.06823652 -1064.68290601 530.67946968 2.00626361 35.000009120702 35.000009120702 70.000018241405 -35.078137340541 -3.122572704734 -38.200710045276 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 -530.4377 -530.2779 -530.0898 -530.0142 -529.9610 -529.8811 -529.8380 -30.5288 -30.3725 -30.1313 -30.0568 -29.8040 -29.6860 -29.4346 -16.2215 -16.0412 -15.9297 -15.8027 -15.7723 -15.5613 -15.4807 -13.1947 -12.7462 -12.5030 -12.3028 -12.2686 -12.0788 -11.5845 -10.2264 -10.2020 -9.9982 -9.9431 -9.8542 -9.8264 -9.7316 2.5331 4.0697 4.4078 4.9818 5.4641 6.4222 6.5121 6.9399 8.2249 8.6708 8.7748 9.1245 9.5609 9.7213 22.1363 22.5546 22.7668 23.6704 23.8262 24.3251 24.4031 25.0601 25.6597 25.7888 26.0082 26.5131 26.6866 27.4170 27.4976 28.0056 28.1774 28.8627 29.2521 29.3865 30.0401 30.7290 30.9812 31.2929 32.0732 32.5319 32.8798 33.5216 33.8199 33.9788 34.8224 36.0800 38.0161 38.7179 39.5421 45.7963 47.6584 48.0052 48.1473 48.3034 48.3514 48.4728 48.5022 48.5128 48.5412 48.7744 48.8456 48.8657 48.9279 49.0297 49.2624 49.3227 49.3343 49.4474 49.5247 50.3216 51.6274 52.1398 53.5255 53.9288 54.2760 55.0724 55.8714 65.0903 67.9235 68.5151 69.0839 69.5868 69.7475 70.2883 72.8297 73.7732 74.2487 74.3762 74.6369 74.7938 75.3374 686.1417 688.7791 691.3675 692.4988 694.6088 695.2051 696.4050 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 -0.875603 0.462796 0.466158 0.449298 -0.913167 0.459598 -0.940261 0.447625 0.463828 0.449472 -0.936822 0.446507 -0.901477 0.469257 0.465497 -0.916490 0.456626 0.456227 -0.918678 0.454077 0.455531 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 8.8756 0.5372 0.5338 0.5507 8.9132 0.5404 8.9403 0.5524 0.5362 0.5505 8.9368 0.5535 8.9015 0.5307 0.5345 8.9165 0.5434 0.5438 8.9187 0.5459 0.5445 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 -0.8756 0.4628 0.4662 0.4493 -0.9132 0.4596 -0.9403 0.4476 0.4638 0.4495 -0.9368 0.4465 -0.9015 0.4693 0.4655 -0.9165 0.4566 0.4562 -0.9187 0.4541 0.4555 1.6669 0.7776 0.7726 0.8198 1.6291 0.7733 1.5987 0.8261 0.8084 0.8180 1.6093 0.8266 1.6797 0.7654 0.8103 1.6196 0.7761 0.8187 1.6152 0.8220 0.7775 1.6669 0.7776 0.7726 0.8198 1.6291 0.7733 1.5987 0.8261 0.8084 0.8180 1.6093 0.8266 1.6797 0.7654 0.8103 1.6196 0.7761 0.8187 1.6152 0.8220 0.7775 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7607 0.7612 0.1263 0.6958 0.7736 0.6685 0.1488 0.6895 0.7038 0.1572 0.1379 0.1375 0.1133 0.6869 0.1789 0.1410 0.7628 0.6278 0.7765 0.6658 0.6635 0.7774 0 1 0 2 0 3 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 9 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007586652 -533.955890661065 -0.48228 0.10153 -0.38075 -2.26222 -0.11752 -2.37974 0.25578 0.21588 0.47165 2.45573 6.24197 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:.2611,1.3036,1.9526;-.5426,1.2835,1.4231;.3839,.3876,2.2197;1.4168,1.4619,.4994;.5079,-2.2803,1.3033;.3363,-3.2026,1.0909;-1.3609,-.3102,-1.4448;-1.6722,-.5239,-.5421;.8766,-1.8975,.4795;-.4567,-.6705,-1.4586;1.806,1.4996,-.3948;1.0695,1.8642,-.9277;1.324,-1.0767,-1.0018;1.9861,-1.4341,-1.601;1.5981,-.1474,-.8025;-1.9928,-1.1291,1.1447;-2.6048,-1.8588,1.0092;-1.1176,-1.5597,1.2557;-.5582,2.2944,-1.6383;-.9207,1.3839,-1.5611;-.9486,2.7677,-.8976; 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 390.2373945495 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 3.360e-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:.2611,1.3036,1.9526;-.5426,1.2835,1.4231;.3839,.3876,2.2197;1.4168,1.4619,.4994;.5079,-2.2803,1.3033;.3363,-3.2026,1.0909;-1.3609,-.3102,-1.4448;-1.6722,-.5239,-.5421;.8766,-1.8975,.4795;-.4567,-.6705,-1.4586;1.806,1.4996,-.3948;1.0695,1.8642,-.9277;1.324,-1.0767,-1.0018;1.9861,-1.4341,-1.601;1.5981,-.1474,-.8025;-1.9928,-1.1291,1.1447;-2.6048,-1.8588,1.0092;-1.1176,-1.5597,1.2557;-.5582,2.2944,-1.6383;-.9207,1.3839,-1.5611;-.9486,2.7677,-.8976; 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 1541 GEPOL Volume 829.3410 GEPOL Surface-area 688.8955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00377371 390.23739455 -924.24116826 -1512.82398052 588.58281226 -0.06824615 -1064.68069570 530.67692199 2.00626907 35.000003633930 35.000003633930 70.000007267860 -35.078005219501 -3.122980949370 -38.200986168871 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 -530.4369 -530.2852 -530.0858 -530.0319 -529.9642 -529.8769 -529.8146 -30.5252 -30.3708 -30.1336 -30.0586 -29.7996 -29.6756 -29.4138 -16.2334 -16.0385 -15.9377 -15.8034 -15.7795 -15.5537 -15.4747 -13.2045 -12.7371 -12.5006 -12.3053 -12.2718 -12.0775 -11.5712 -10.2245 -10.2040 -9.9955 -9.9416 -9.8521 -9.8220 -9.7147 2.5421 4.0719 4.4117 4.9702 5.4714 6.4202 6.5536 6.9480 8.2357 8.6951 8.7919 9.1486 9.6064 9.7508 22.1385 22.5159 22.7573 23.6497 23.8197 24.3090 24.3947 25.0549 25.6445 25.7771 26.0142 26.5197 26.6664 27.4061 27.4895 28.0138 28.1827 28.8885 29.1971 29.3814 30.0642 30.7578 31.0117 31.3340 32.1057 32.6057 32.8950 33.5284 33.8132 33.9984 34.8551 36.1203 38.0026 38.7258 39.5483 45.8121 47.6663 48.0357 48.1544 48.3028 48.3713 48.4671 48.4981 48.5185 48.5339 48.7639 48.8441 48.8656 48.9263 49.0262 49.2729 49.3279 49.3355 49.4385 49.5215 50.3385 51.6358 52.1830 53.5355 53.8896 54.2689 55.0194 55.7883 65.0926 67.9536 68.5350 69.2138 69.6218 69.8172 70.3048 72.8102 73.7996 74.3331 74.3875 74.6983 74.8990 75.3940 686.1390 688.7736 691.4540 692.5325 694.6568 695.2681 696.4860 -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 -0.875868 0.462906 0.465923 0.448673 -0.913902 0.459575 -0.942918 0.448345 0.464276 0.449281 -0.937417 0.447020 -0.901266 0.469700 0.465979 -0.915440 0.457302 0.456553 -0.918818 0.454460 0.455636 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 8.8759 0.5371 0.5341 0.5513 8.9139 0.5404 8.9429 0.5517 0.5357 0.5507 8.9374 0.5530 8.9013 0.5303 0.5340 8.9154 0.5427 0.5434 8.9188 0.5455 0.5444 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 -0.8759 0.4629 0.4659 0.4487 -0.9139 0.4596 -0.9429 0.4483 0.4643 0.4493 -0.9374 0.4470 -0.9013 0.4697 0.4660 -0.9154 0.4573 0.4566 -0.9188 0.4545 0.4556 1.6660 0.7773 0.7728 0.8203 1.6284 0.7734 1.5962 0.8260 0.8081 0.8183 1.6086 0.8265 1.6808 0.7651 0.8098 1.6225 0.7755 0.8184 1.6159 0.8218 0.7774 1.6660 0.7773 0.7728 0.8203 1.6284 0.7734 1.5962 0.8260 0.8081 0.8183 1.6086 0.8265 1.6808 0.7651 0.8098 1.6225 0.7755 0.8184 1.6159 0.8218 0.7774 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7609 0.7615 0.1253 0.6972 0.7736 0.6666 0.1498 0.6847 0.7032 0.1590 0.1426 0.1389 0.1140 0.6843 0.1792 0.1434 0.7624 0.6269 0.7758 0.6646 0.6615 0.7772 0 1 0 2 0 3 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 9 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007592785 -533.955953352408 -0.47453 0.10059 -0.37394 -2.28738 -0.12231 -2.40969 0.28723 0.22139 0.50862 2.49101 6.33164 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:.2925,1.3107,1.9718;-.5242,1.2918,1.4599;.418,.3945,2.24;1.4299,1.462,.4906;.4975,-2.2598,1.3083;.3392,-3.1891,1.1129;-1.354,-.3185,-1.4623;-1.6692,-.5354,-.5594;.8704,-1.8884,.4798;-.4483,-.6753,-1.4722;1.7949,1.4961,-.414;1.0428,1.8587,-.9292;1.3241,-1.0838,-1.0006;1.9951,-1.4531,-1.5838;1.5959,-.1515,-.8107;-1.9985,-1.1151,1.1043;-2.6105,-1.8448,.9672;-1.1261,-1.5471,1.2389;-.5802,2.2889,-1.6176;-.9307,1.3703,-1.5531;-.9673,2.7449,-.8625; 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 390.5378337108 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 3.351e-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:.2925,1.3107,1.9718;-.5242,1.2918,1.4599;.418,.3945,2.24;1.4299,1.462,.4906;.4975,-2.2598,1.3083;.3392,-3.1891,1.1129;-1.354,-.3185,-1.4623;-1.6692,-.5354,-.5594;.8704,-1.8884,.4798;-.4483,-.6753,-1.4722;1.7949,1.4961,-.414;1.0428,1.8587,-.9292;1.3241,-1.0838,-1.0006;1.9951,-1.4531,-1.5838;1.5959,-.1515,-.8107;-1.9985,-1.1151,1.1043;-2.6105,-1.8448,.9672;-1.1261,-1.5471,1.2389;-.5802,2.2889,-1.6176;-.9307,1.3703,-1.5531;-.9673,2.7449,-.8625; 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 828.6056 GEPOL Surface-area 687.9927 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -534.00408195 390.53783371 -924.54191566 -1513.46928552 588.92736986 -0.06826950 -1064.66825693 530.66417499 2.00629382 34.999992428895 34.999992428895 69.999984857791 -35.076330830229 -3.123300926916 -38.199631757145 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 -530.4382 -530.2915 -530.0893 -530.0516 -529.9711 -529.8789 -529.7955 -30.5151 -30.3591 -30.1339 -30.0535 -29.7894 -29.6612 -29.3873 -16.2353 -16.0219 -15.9388 -15.8012 -15.7779 -15.5402 -15.4682 -13.2139 -12.7269 -12.4980 -12.3117 -12.2703 -12.0765 -11.5605 -10.2203 -10.2013 -9.9951 -9.9364 -9.8465 -9.8162 -9.7032 2.5480 4.0677 4.4126 4.9436 5.4775 6.3990 6.6015 6.9563 8.2383 8.7095 8.7870 9.1715 9.6554 9.7850 22.1394 22.4799 22.7354 23.6231 23.8351 24.2770 24.3851 25.0280 25.6252 25.7586 26.0171 26.5343 26.6263 27.4051 27.4839 28.0337 28.1814 28.8967 29.1062 29.3869 30.0765 30.7327 31.0549 31.3813 32.1236 32.6529 32.9098 33.5306 33.8093 34.0182 34.9119 36.1749 37.9416 38.7156 39.5958 45.8171 47.6815 48.0698 48.1684 48.3020 48.3913 48.4683 48.4897 48.5333 48.5397 48.7529 48.8437 48.8694 48.9264 49.0304 49.2817 49.3193 49.3418 49.4280 49.5369 50.3471 51.6376 52.2011 53.5372 53.8381 54.2565 54.9223 55.6708 65.0687 67.9819 68.5477 69.3079 69.6469 69.8752 70.3104 72.7699 73.7744 74.3691 74.4473 74.7298 75.0538 75.4357 686.1199 688.7641 691.5418 692.5462 694.7182 695.3263 696.5803 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 -0.876221 0.462990 0.465520 0.448333 -0.914247 0.459608 -0.944896 0.449201 0.464569 0.449086 -0.937806 0.447229 -0.901447 0.469934 0.466554 -0.914551 0.458006 0.457114 -0.919490 0.454875 0.455639 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 8.8762 0.5370 0.5345 0.5517 8.9142 0.5404 8.9449 0.5508 0.5354 0.5509 8.9378 0.5528 8.9014 0.5301 0.5334 8.9146 0.5420 0.5429 8.9195 0.5451 0.5444 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 -0.8762 0.4630 0.4655 0.4483 -0.9142 0.4596 -0.9449 0.4492 0.4646 0.4491 -0.9378 0.4472 -0.9014 0.4699 0.4666 -0.9146 0.4580 0.4571 -0.9195 0.4549 0.4556 1.6646 0.7769 0.7732 0.8203 1.6284 0.7734 1.5947 0.8256 0.8078 0.8185 1.6081 0.8267 1.6812 0.7649 0.8091 1.6254 0.7748 0.8179 1.6159 0.8216 0.7775 1.6646 0.7769 0.7732 0.8203 1.6284 0.7734 1.5947 0.8256 0.8078 0.8185 1.6081 0.8267 1.6812 0.7649 0.8091 1.6254 0.7748 0.8179 1.6159 0.8216 0.7775 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7614 0.7618 0.1235 0.6989 0.7735 0.6648 0.1509 0.6794 0.7032 0.1622 0.1476 0.1404 0.1142 0.6813 0.1797 0.1466 0.7620 0.6257 0.7750 0.6631 0.6579 0.7770 0 1 0 2 0 3 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 9 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007590839 -533.955995735900 -0.44739 0.09966 -0.34773 -2.33014 -0.12995 -2.46009 0.36514 0.23109 0.59623 2.55508 6.49451 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:.2914,1.3092,1.9712;-.5221,1.2888,1.4551;.418,.3925,2.2377;1.43,1.462,.4929;.4973,-2.2599,1.3106;.3376,-3.1879,1.1121;-1.3576,-.3178,-1.4672;-1.6714,-.5327,-.5638;.8711,-1.8881,.4829;-.4525,-.6757,-1.4776;1.7971,1.4958,-.4104;1.0468,1.8581,-.9273;1.3254,-1.0824,-1.0016;1.9969,-1.4481,-1.5859;1.5968,-.1504,-.809;-1.9983,-1.1158,1.1104;-2.6102,-1.8454,.9727;-1.1255,-1.5472,1.2412;-.5795,2.2874,-1.6173;-.9324,1.3695,-1.5553;-.9675,2.7437,-.8632; 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 390.3951920481 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 3.351e-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:.2914,1.3092,1.9712;-.5221,1.2888,1.4551;.418,.3925,2.2377;1.43,1.462,.4929;.4973,-2.2599,1.3106;.3376,-3.1879,1.1121;-1.3576,-.3178,-1.4672;-1.6714,-.5327,-.5638;.8711,-1.8881,.4829;-.4525,-.6757,-1.4776;1.7971,1.4958,-.4104;1.0468,1.8581,-.9273;1.3254,-1.0824,-1.0016;1.9969,-1.4481,-1.5859;1.5968,-.1504,-.809;-1.9983,-1.1158,1.1104;-2.6102,-1.8454,.9727;-1.1255,-1.5472,1.2412;-.5795,2.2874,-1.6173;-.9324,1.3695,-1.5553;-.9675,2.7437,-.8632; 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 828.8602 GEPOL Surface-area 688.4491 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00397883 390.39519205 -924.39917087 -1513.16483763 588.76566676 -0.06825355 -1064.66557777 530.66159894 2.00629851 34.999994423153 34.999994423153 69.999988846306 -35.076272271397 -3.123167386507 -38.199439657904 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 -530.4231 -530.2780 -530.0893 -530.0428 -529.9547 -529.8847 -529.8115 -30.5146 -30.3573 -30.1340 -30.0521 -29.7907 -29.6708 -29.3962 -16.2291 -16.0183 -15.9348 -15.8006 -15.7752 -15.5490 -15.4733 -13.2101 -12.7248 -12.4990 -12.3114 -12.2702 -12.0755 -11.5670 -10.2170 -10.1972 -9.9956 -9.9372 -9.8480 -9.8190 -9.7069 2.5452 4.0700 4.4135 4.9404 5.4816 6.4046 6.5866 6.9617 8.2347 8.7003 8.7833 9.1580 9.6408 9.7755 22.1412 22.4914 22.7387 23.6305 23.8420 24.2838 24.3860 25.0327 25.6256 25.7623 26.0197 26.5363 26.6333 27.4089 27.4864 28.0356 28.1850 28.9016 29.1157 29.3773 30.0606 30.7259 31.0507 31.3617 32.1112 32.6341 32.9254 33.5268 33.8117 34.0162 34.9127 36.1692 37.9599 38.6959 39.6033 45.8140 47.6822 48.0585 48.1634 48.3027 48.3837 48.4720 48.4935 48.5366 48.5419 48.7562 48.8422 48.8666 48.9257 49.0300 49.2817 49.3156 49.3400 49.4306 49.5359 50.3357 51.6345 52.1931 53.5373 53.8519 54.2662 54.9197 55.6864 65.0773 67.9692 68.5498 69.2645 69.6311 69.8552 70.3121 72.7782 73.7775 74.3744 74.4496 74.7391 74.9745 75.4013 686.1264 688.7792 691.5205 692.5351 694.7072 695.3087 696.5446 -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 -0.875965 0.462843 0.465443 0.448360 -0.913858 0.459622 -0.943907 0.449200 0.464452 0.449152 -0.937640 0.447215 -0.901682 0.469739 0.466374 -0.915020 0.457888 0.457007 -0.919530 0.454817 0.455491 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 8.8760 0.5372 0.5346 0.5516 8.9139 0.5404 8.9439 0.5508 0.5355 0.5508 8.9376 0.5528 8.9017 0.5303 0.5336 8.9150 0.5421 0.5430 8.9195 0.5452 0.5445 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 -0.8760 0.4628 0.4654 0.4484 -0.9139 0.4596 -0.9439 0.4492 0.4645 0.4492 -0.9376 0.4472 -0.9017 0.4697 0.4664 -0.9150 0.4579 0.4570 -0.9195 0.4548 0.4555 1.6650 0.7770 0.7733 0.8203 1.6290 0.7734 1.5960 0.8255 0.8079 0.8184 1.6083 0.8267 1.6804 0.7650 0.8093 1.6243 0.7749 0.8180 1.6156 0.8216 0.7776 1.6650 0.7770 0.7733 0.8203 1.6290 0.7734 1.5960 0.8255 0.8079 0.8184 1.6083 0.8267 1.6804 0.7650 0.8093 1.6243 0.7749 0.8180 1.6156 0.8216 0.7776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7615 0.7618 0.1238 0.6987 0.7735 0.6653 0.1510 0.6805 0.7037 0.1623 0.1464 0.1400 0.1136 0.6818 0.1798 0.1462 0.7622 0.6259 0.7752 0.6632 0.6580 0.7771 0 1 0 2 0 3 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 9 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007586869 -533.956001415503 -0.44640 0.09930 -0.34710 -2.32548 -0.12930 -2.45479 0.35054 0.22887 0.57940 2.54601 6.47145 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:.2914,1.3092,1.9712;-.5221,1.2888,1.4551;.418,.3925,2.2377;1.43,1.462,.4929;.4973,-2.2599,1.3106;.3376,-3.1879,1.1121;-1.3576,-.3178,-1.4672;-1.6714,-.5327,-.5638;.8711,-1.8881,.4829;-.4525,-.6757,-1.4776;1.7971,1.4958,-.4104;1.0468,1.8581,-.9273;1.3254,-1.0824,-1.0016;1.9969,-1.4481,-1.5859;1.5968,-.1504,-.809;-1.9983,-1.1158,1.1104;-2.6102,-1.8454,.9727;-1.1255,-1.5472,1.2412;-.5795,2.2874,-1.6173;-.9324,1.3695,-1.5553;-.9675,2.7437,-.8632; 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 390.3951920481 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 3.351e-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:.2914,1.3092,1.9712;-.5221,1.2888,1.4551;.418,.3925,2.2377;1.43,1.462,.4929;.4973,-2.2599,1.3106;.3376,-3.1879,1.1121;-1.3576,-.3178,-1.4672;-1.6714,-.5327,-.5638;.8711,-1.8881,.4829;-.4525,-.6757,-1.4776;1.7971,1.4958,-.4104;1.0468,1.8581,-.9273;1.3254,-1.0824,-1.0016;1.9969,-1.4481,-1.5859;1.5968,-.1504,-.809;-1.9983,-1.1158,1.1104;-2.6102,-1.8454,.9727;-1.1255,-1.5472,1.2412;-.5795,2.2874,-1.6173;-.9324,1.3695,-1.5553;-.9675,2.7437,-.8632; 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 828.8602 GEPOL Surface-area 688.4491 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00402769 390.39519205 -924.39921973 -1513.16604317 588.76682343 -0.06822296 -1064.66688790 530.66286021 2.00629622 34.999994452292 34.999994452292 69.999988904583 -35.076271330251 -3.123161235461 -38.199432565711 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 -530.4353 -530.2872 -530.0873 -530.0463 -529.9643 -529.8710 -529.8051 -30.5154 -30.3598 -30.1338 -30.0532 -29.7907 -29.6682 -29.3954 -16.2298 -16.0212 -15.9348 -15.8012 -15.7753 -15.5456 -15.4730 -13.2106 -12.7256 -12.4999 -12.3131 -12.2696 -12.0769 -11.5676 -10.2196 -10.1995 -9.9957 -9.9372 -9.8473 -9.8172 -9.7069 2.5450 4.0698 4.4134 4.9402 5.4816 6.4046 6.5867 6.9610 8.2345 8.7005 8.7842 9.1582 9.6410 9.7760 22.1410 22.4916 22.7388 23.6305 23.8427 24.2841 24.3863 25.0340 25.6250 25.7626 26.0190 26.5352 26.6333 27.4086 27.4862 28.0352 28.1856 28.9011 29.1143 29.3780 30.0597 30.7252 31.0506 31.3614 32.1120 32.6340 32.9245 33.5263 33.8111 34.0161 34.9117 36.1689 37.9601 38.6963 39.6038 45.8139 47.6799 48.0587 48.1646 48.3023 48.3841 48.4712 48.4931 48.5338 48.5415 48.7561 48.8419 48.8667 48.9271 49.0311 49.2808 49.3159 49.3391 49.4309 49.5342 50.3367 51.6341 52.1925 53.5367 53.8524 54.2659 54.9193 55.6857 65.0750 67.9695 68.5498 69.2653 69.6314 69.8548 70.3120 72.7757 73.7776 74.3755 74.4498 74.7394 74.9748 75.4014 686.1244 688.7728 691.5166 692.5323 694.7054 695.3140 696.5457 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 -0.876014 0.462853 0.465468 0.448358 -0.913750 0.459631 -0.943554 0.449033 0.464360 0.449116 -0.937511 0.447172 -0.901685 0.469674 0.466331 -0.915023 0.457830 0.456980 -0.919596 0.454850 0.455477 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 8.8760 0.5371 0.5345 0.5516 8.9137 0.5404 8.9436 0.5510 0.5356 0.5509 8.9375 0.5528 8.9017 0.5303 0.5337 8.9150 0.5422 0.5430 8.9196 0.5452 0.5445 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 -0.8760 0.4629 0.4655 0.4484 -0.9137 0.4596 -0.9436 0.4490 0.4644 0.4491 -0.9375 0.4472 -0.9017 0.4697 0.4663 -0.9150 0.4578 0.4570 -0.9196 0.4548 0.4555 1.6650 0.7770 0.7733 0.8203 1.6291 0.7733 1.5963 0.8257 0.8080 0.8184 1.6085 0.8268 1.6804 0.7651 0.8093 1.6242 0.7750 0.8181 1.6156 0.8216 0.7776 1.6650 0.7770 0.7733 0.8203 1.6291 0.7733 1.5963 0.8257 0.8080 0.8184 1.6085 0.8268 1.6804 0.7651 0.8093 1.6242 0.7750 0.8181 1.6156 0.8216 0.7776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7615 0.7618 0.1238 0.6987 0.7735 0.6655 0.1510 0.6808 0.7038 0.1622 0.1463 0.1400 0.1135 0.6819 0.1798 0.1461 0.7623 0.6259 0.7752 0.6632 0.6580 0.7771 0 1 0 2 0 3 3 10 4 5 4 8 4 17 6 7 6 9 6 19 7 15 8 12 9 12 10 11 10 14 11 18 12 13 12 14 15 16 15 17 18 19 18 20 -0.007586869 -533.956050275474 -0.44640 0.09913 -0.34727 -2.32548 -0.12927 -2.45476 0.35054 0.22868 0.57921 2.54596 6.47132