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:-.904,.9003,-1.708;-1.235,1.1772,-2.5684;-1.6543,.446,-1.2559;2.2318,.2115,-.442;-1,-.2695,1.8352;-.3848,-.9772,1.5496;-2.7776,-.3588,-.2228;-2.1958,-.3685,.5748;-.5768,.5596,1.5382;-3.4528,.2988,-.0255;2.6578,.7628,.2456;2.6974,.1863,1.0134;1.1712,-.802,-1.4691;1.48,-1.125,-2.3216;.4028,-.2129,-1.654;.7189,-2.2098,.8626;.8696,-1.8101,-.0158;.1791,-2.9858,.6965;.2131,2.0456,.7496;1.1123,1.6729,.6393;-.2046,1.8866,-.1103; 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 394.1524100798 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 3.301e-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:-.904,.9003,-1.708;-1.235,1.1772,-2.5684;-1.6543,.446,-1.2559;2.2318,.2115,-.442;-1,-.2695,1.8352;-.3848,-.9772,1.5496;-2.7776,-.3588,-.2228;-2.1958,-.3685,.5748;-.5768,.5596,1.5382;-3.4528,.2988,-.0255;2.6578,.7628,.2456;2.6974,.1863,1.0134;1.1712,-.802,-1.4691;1.48,-1.125,-2.3216;.4028,-.2129,-1.654;.7189,-2.2098,.8626;.8696,-1.8101,-.0158;.1791,-2.9858,.6965;.2131,2.0456,.7496;1.1123,1.6729,.6393;-.2046,1.8866,-.1103; 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 1532 GEPOL Volume 819.4843 GEPOL Surface-area 661.1297 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00912891 394.15241008 -928.16153899 -1521.13119430 592.96965531 -0.06504419 -1064.66827896 530.65915005 2.00631286 34.999971469253 34.999971469253 69.999942938505 -35.077934617490 -3.125870338152 -38.203804955642 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 -530.3824 -530.3071 -530.0716 -530.0570 -530.0454 -529.8406 -529.7258 -30.5830 -30.2457 -30.1049 -30.0487 -29.8132 -29.6695 -29.3682 -16.4207 -16.1406 -15.9537 -15.7839 -15.7470 -15.6228 -15.5209 -13.2031 -12.8756 -12.5004 -12.3332 -12.0093 -11.9709 -11.4754 -10.2974 -10.1679 -9.9904 -9.9767 -9.9377 -9.7719 -9.6737 2.8461 4.1902 4.6727 4.9531 5.3601 5.9978 7.0626 7.7766 8.2351 8.7019 9.0348 9.2961 9.5653 9.7103 22.5967 22.7691 22.8572 23.7491 23.7968 24.3639 24.6548 25.0638 25.3222 25.8837 26.1292 26.6559 27.1040 27.1781 27.7904 27.9015 28.4661 28.5316 29.0482 29.5909 30.3641 30.8632 31.3083 31.6166 32.2003 32.3382 32.8266 33.0698 34.0951 34.3871 35.1778 36.0407 37.5096 38.4451 40.0351 46.3897 47.6810 48.0915 48.2442 48.3469 48.3909 48.4215 48.5105 48.5823 48.6512 48.6748 48.7882 48.8668 48.9519 49.0666 49.1999 49.3424 49.4890 49.6195 50.1563 50.9090 52.3150 52.9574 53.3989 53.9862 54.1966 55.0277 55.9795 67.9484 68.2105 68.6020 68.9672 69.5154 70.2932 70.7429 73.5007 73.8393 74.0991 74.1884 74.7981 75.2813 75.2936 686.9679 689.1133 691.4764 694.0205 694.5087 695.2028 696.4182 -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 -0.901000 0.470165 0.467294 0.461071 -0.949670 0.448547 -0.915800 0.456028 0.441128 0.458766 -0.912277 0.456696 -0.898222 0.472872 0.475203 -0.911559 0.463206 0.460188 -0.933722 0.445239 0.445847 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 0.5298 0.5327 0.5389 8.9497 0.5515 8.9158 0.5440 0.5589 0.5412 8.9123 0.5433 8.8982 0.5271 0.5248 8.9116 0.5368 0.5398 8.9337 0.5548 0.5542 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 0.4702 0.4673 0.4611 -0.9497 0.4485 -0.9158 0.4560 0.4411 0.4588 -0.9123 0.4567 -0.8982 0.4729 0.4752 -0.9116 0.4632 0.4602 -0.9337 0.4452 0.4458 1.6772 0.7646 0.8065 0.8105 1.5872 0.8257 1.6251 0.8209 0.8336 0.7739 1.6270 0.7767 1.6893 0.7622 0.7972 1.6281 0.8071 0.7729 1.5998 0.8286 0.8164 1.6772 0.7646 0.8065 0.8105 1.5872 0.8257 1.6251 0.8209 0.8336 0.7739 1.6270 0.7767 1.6893 0.7622 0.7972 1.6281 0.8071 0.7729 1.5998 0.8286 0.8164 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7622 0.6356 0.1548 0.1683 0.6784 0.1300 0.6794 0.1710 0.6886 0.1474 0.6504 0.7751 0.1445 0.7756 0.1423 0.7596 0.6376 0.1251 0.6772 0.7739 0.6879 0.7258 0 1 0 2 0 14 2 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007621881 -533.957919155769 -0.74077 0.07532 -0.66545 -0.98013 -0.16012 -1.14026 -2.47007 -0.43696 -2.90703 3.19278 8.11540 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:-.9061,.8963,-1.7068;-1.2369,1.1712,-2.5675;-1.656,.4424,-1.2538;2.2379,.2056,-.4357;-1.0032,-.2704,1.8303;-.3852,-.9759,1.5469;-2.777,-.3557,-.2225;-2.1952,-.3678,.5743;-.5717,.5589,1.5455;-3.4487,.3036,-.0231;2.6555,.7673,.248;2.7113,.1915,1.0169;1.1694,-.7988,-1.4694;1.4792,-1.1287,-2.3185;.4049,-.2071,-1.6606;.7174,-2.2134,.863;.8773,-1.8093,-.012;.1677,-2.9822,.6859;.2093,2.0382,.7506;1.1091,1.6748,.6292;-.2105,1.8874,-.1095; 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 394.3536000887 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 3.286e-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:-.9061,.8963,-1.7068;-1.2369,1.1712,-2.5675;-1.656,.4424,-1.2538;2.2379,.2056,-.4357;-1.0032,-.2704,1.8303;-.3852,-.9759,1.5469;-2.777,-.3557,-.2225;-2.1952,-.3678,.5743;-.5717,.5589,1.5455;-3.4487,.3036,-.0231;2.6555,.7673,.248;2.7113,.1915,1.0169;1.1694,-.7988,-1.4694;1.4792,-1.1287,-2.3185;.4049,-.2071,-1.6606;.7174,-2.2134,.863;.8773,-1.8093,-.012;.1677,-2.9822,.6859;.2093,2.0382,.7506;1.1091,1.6748,.6292;-.2105,1.8874,-.1095; 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 1532 GEPOL Volume 819.3241 GEPOL Surface-area 660.9552 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00934967 394.35360009 -928.36294976 -1521.56083975 593.19788998 -0.06462623 -1064.67622426 530.66687459 2.00629863 34.999974192567 34.999974192567 69.999948385134 -35.078702909381 -3.126076983407 -38.204779892788 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 -530.3703 -530.2975 -530.0864 -530.0580 -530.0460 -529.8312 -529.7214 -30.5815 -30.2466 -30.1024 -30.0525 -29.8145 -29.6727 -29.3696 -16.4117 -16.1388 -15.9470 -15.7775 -15.7491 -15.6174 -15.5181 -13.2035 -12.8897 -12.4958 -12.3401 -12.0167 -11.9767 -11.4726 -10.2960 -10.1596 -9.9893 -9.9785 -9.9436 -9.7736 -9.6637 2.8549 4.1947 4.6795 4.9492 5.3627 5.9999 7.0683 7.7760 8.2387 8.7044 9.0562 9.3329 9.5709 9.7413 22.5571 22.7753 22.8309 23.7410 23.7959 24.3730 24.6597 25.0500 25.3115 25.8698 26.1179 26.6423 27.1058 27.1939 27.7940 27.9238 28.4769 28.5303 29.0911 29.5958 30.3682 30.8752 31.3268 31.6601 32.1809 32.3335 32.8477 33.0901 34.0642 34.3992 35.1656 36.0672 37.5006 38.3946 39.9564 46.3977 47.6810 48.1004 48.2435 48.3466 48.3950 48.4196 48.5058 48.5768 48.6407 48.6707 48.7929 48.8661 48.9479 49.0707 49.1961 49.3393 49.4607 49.5957 50.1731 50.9373 52.3498 52.9637 53.4152 53.9854 54.1705 54.9935 55.9937 67.8995 68.2326 68.6441 68.9503 69.5674 70.3133 70.8171 73.4881 73.7699 74.1271 74.2453 74.8931 75.3140 75.3932 686.9918 689.1256 691.4661 694.0298 694.5500 695.2010 696.4630 -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 -0.901395 0.469933 0.467438 0.461269 -0.949755 0.448349 -0.915983 0.456431 0.441640 0.458637 -0.912020 0.456918 -0.898641 0.472461 0.475104 -0.911522 0.463129 0.460188 -0.933531 0.445555 0.445794 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 8.9014 0.5301 0.5326 0.5387 8.9498 0.5517 8.9160 0.5436 0.5584 0.5414 8.9120 0.5431 8.8986 0.5275 0.5249 8.9115 0.5369 0.5398 8.9335 0.5544 0.5542 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 -0.9014 0.4699 0.4674 0.4613 -0.9498 0.4483 -0.9160 0.4564 0.4416 0.4586 -0.9120 0.4569 -0.8986 0.4725 0.4751 -0.9115 0.4631 0.4602 -0.9335 0.4456 0.4458 1.6766 0.7648 0.8065 0.8100 1.5875 0.8258 1.6252 0.8206 0.8331 0.7740 1.6274 0.7765 1.6882 0.7626 0.7973 1.6282 0.8072 0.7729 1.6005 0.8284 0.8164 1.6766 0.7648 0.8065 0.8100 1.5875 0.8258 1.6252 0.8206 0.8331 0.7740 1.6274 0.7765 1.6882 0.7626 0.7973 1.6282 0.8072 0.7729 1.6005 0.8284 0.8164 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7624 0.6345 0.1553 0.1694 0.6788 0.1292 0.6797 0.1718 0.6878 0.1472 0.6493 0.7752 0.1451 0.7757 0.1425 0.7600 0.6373 0.1247 0.6776 0.7739 0.6877 0.7262 0 1 0 2 0 14 2 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007622960 -533.958071526988 -0.70527 0.07647 -0.62880 -0.96750 -0.15526 -1.12276 -2.47070 -0.42943 -2.90014 3.17282 8.06466 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:-.9075,.8904,-1.7076;-1.2394,1.1626,-2.5684;-1.6574,.439,-1.2511;2.2416,.2104,-.4309;-1.0049,-.271,1.8279;-.3864,-.9753,1.5436;-2.7752,-.3512,-.2207;-2.1922,-.3639,.5754;-.5712,.5581,1.5437;-3.4433,.311,-.0202;2.6587,.7755,.2497;2.7263,.1987,1.018;1.1716,-.7949,-1.4688;1.4791,-1.1329,-2.3153;.403,-.209,-1.6627;.7171,-2.219,.8616;.8796,-1.8066,-.0091;.1537,-2.9768,.6733;.2059,2.0335,.7513;1.1035,1.6671,.6298;-.2144,1.8824,-.1083; 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 394.4179120576 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 3.268e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 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:-.9075,.8904,-1.7076;-1.2394,1.1626,-2.5684;-1.6574,.439,-1.2511;2.2416,.2104,-.4309;-1.0049,-.271,1.8279;-.3864,-.9753,1.5436;-2.7752,-.3512,-.2207;-2.1922,-.3639,.5754;-.5712,.5581,1.5437;-3.4433,.311,-.0202;2.6587,.7755,.2497;2.7263,.1987,1.018;1.1716,-.7949,-1.4688;1.4791,-1.1329,-2.3153;.403,-.209,-1.6627;.7171,-2.219,.8616;.8796,-1.8066,-.0091;.1537,-2.9768,.6733;.2059,2.0335,.7513;1.1035,1.6671,.6298;-.2144,1.8824,-.1083; 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 1532 GEPOL Volume 819.3344 GEPOL Surface-area 660.8291 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00942679 394.41791206 -928.42733885 -1521.67486480 593.24752595 -0.06473379 -1064.67978335 530.67035655 2.00629217 34.999976571864 34.999976571864 69.999953143729 -35.078935469737 -3.126176212203 -38.205111681940 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 -530.3612 -530.2911 -530.0928 -530.0665 -530.0463 -529.8381 -529.7297 -30.5787 -30.2465 -30.1011 -30.0589 -29.8145 -29.6786 -29.3743 -16.4067 -16.1373 -15.9315 -15.7766 -15.7477 -15.6164 -15.5208 -13.2026 -12.8931 -12.4955 -12.3476 -12.0271 -11.9847 -11.4785 -10.2901 -10.1559 -9.9898 -9.9772 -9.9458 -9.7821 -9.6691 2.8554 4.1978 4.6820 4.9432 5.3642 5.9962 7.0733 7.7774 8.2412 8.7092 9.0655 9.3580 9.5660 9.7658 22.5313 22.7727 22.8374 23.7303 23.7974 24.3737 24.6674 25.0425 25.3128 25.8624 26.1183 26.6326 27.1031 27.2134 27.8040 27.9348 28.4620 28.5293 29.0993 29.6030 30.3655 30.8825 31.3476 31.6954 32.1785 32.3355 32.8578 33.1018 34.0253 34.4109 35.1611 36.0890 37.5243 38.4095 39.9516 46.4039 47.6872 48.0981 48.2416 48.3395 48.3930 48.4198 48.5061 48.5766 48.6357 48.6760 48.8013 48.8648 48.9424 49.0701 49.2004 49.3426 49.4621 49.5888 50.1592 50.9265 52.3700 52.9616 53.4147 53.9767 54.1439 54.9841 56.0239 67.8964 68.2581 68.6428 68.9554 69.6103 70.3319 70.8319 73.5111 73.7178 74.1451 74.2925 74.9324 75.3267 75.4364 687.0053 689.1389 691.4718 694.0518 694.5935 695.2099 696.5038 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 -0.901999 0.469783 0.467678 0.461310 -0.949476 0.448056 -0.916216 0.456786 0.442045 0.458636 -0.911687 0.457140 -0.898976 0.472167 0.475050 -0.911371 0.462807 0.459964 -0.933277 0.445713 0.445867 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 8.9020 0.5302 0.5323 0.5387 8.9495 0.5519 8.9162 0.5432 0.5580 0.5414 8.9117 0.5429 8.8990 0.5278 0.5249 8.9114 0.5372 0.5400 8.9333 0.5543 0.5541 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 -0.9020 0.4698 0.4677 0.4613 -0.9495 0.4481 -0.9162 0.4568 0.4420 0.4586 -0.9117 0.4571 -0.8990 0.4722 0.4751 -0.9114 0.4628 0.4600 -0.9333 0.4457 0.4459 1.6758 0.7649 0.8063 0.8098 1.5882 0.8260 1.6253 0.8204 0.8328 0.7740 1.6279 0.7762 1.6873 0.7628 0.7974 1.6283 0.8076 0.7731 1.6011 0.8283 0.8163 1.6758 0.7649 0.8063 0.8098 1.5882 0.8260 1.6253 0.8204 0.8328 0.7740 1.6279 0.7762 1.6873 0.7628 0.7974 1.6283 0.8076 0.7731 1.6011 0.8283 0.8163 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.7625 0.6330 0.1559 0.1706 0.6793 0.1284 0.6803 0.1730 0.6866 0.1469 0.6479 0.7752 0.1460 0.7757 0.1428 0.7602 0.6369 0.1248 0.6779 0.7742 0.6873 0.7262 0 1 0 2 0 14 2 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007627553 -533.958110138807 -0.70645 0.07664 -0.62982 -0.96704 -0.14973 -1.11676 -2.47139 -0.42188 -2.89327 3.16463 8.04384 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:-.9101,.8803,-1.7099;-1.2439,1.1481,-2.5712;-1.6593,.4307,-1.2483;2.2492,.2199,-.4264;-1.008,-.2729,1.826;-.3891,-.9767,1.5419;-2.774,-.3431,-.2172;-2.1884,-.3607,.5782;-.5725,.5558,1.5408;-3.4347,.326,-.0143;2.6643,.7889,.2516;2.7472,.2113,1.018;1.1764,-.7901,-1.4658;1.4789,-1.1402,-2.3093;.404,-.2092,-1.6624;.713,-2.228,.8573;.8834,-1.8046,-.0068;.1317,-2.9689,.6519;.1992,2.0226,.7539;1.0999,1.6642,.6306;-.2187,1.8747,-.1076; 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 394.4834852388 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:-.9101,.8803,-1.7099;-1.2439,1.1481,-2.5712;-1.6593,.4307,-1.2483;2.2492,.2199,-.4264;-1.008,-.2729,1.826;-.3891,-.9767,1.5419;-2.774,-.3431,-.2172;-2.1884,-.3607,.5782;-.5725,.5558,1.5408;-3.4347,.326,-.0143;2.6643,.7889,.2516;2.7472,.2113,1.018;1.1764,-.7901,-1.4658;1.4789,-1.1402,-2.3093;.404,-.2092,-1.6624;.713,-2.228,.8573;.8834,-1.8046,-.0068;.1317,-2.9689,.6519;.1992,2.0226,.7539;1.0999,1.6642,.6306;-.2187,1.8747,-.1076; 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 1532 GEPOL Volume 819.3119 GEPOL Surface-area 660.7084 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00952801 394.48348524 -928.49301325 -1521.79859446 593.30558121 -0.06465020 -1064.67829662 530.66876861 2.00629538 34.999982996693 34.999982996693 69.999965993386 -35.078616217170 -3.126306167288 -38.204922384457 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 -530.3526 -530.2815 -530.0933 -530.0718 -530.0487 -529.8513 -529.7347 -30.5722 -30.2428 -30.0968 -30.0655 -29.8085 -29.6831 -29.3741 -16.3989 -16.1330 -15.9121 -15.7765 -15.7432 -15.6190 -15.5195 -13.2023 -12.8990 -12.4931 -12.3490 -12.0428 -11.9901 -11.4807 -10.2835 -10.1479 -9.9889 -9.9728 -9.9490 -9.7877 -9.6714 2.8576 4.2040 4.6829 4.9344 5.3661 5.9964 7.0736 7.7800 8.2433 8.7107 9.0664 9.3856 9.5647 9.7960 22.4964 22.7703 22.8462 23.7095 23.7956 24.3670 24.6845 25.0229 25.3080 25.8558 26.1151 26.6164 27.0984 27.2372 27.8131 27.9509 28.4325 28.5315 29.1082 29.6011 30.3718 30.8812 31.3833 31.7360 32.1743 32.3380 32.8651 33.1158 33.9875 34.4316 35.1569 36.1123 37.5632 38.3757 39.9212 46.4143 47.6947 48.0996 48.2425 48.3395 48.3941 48.4247 48.5065 48.5750 48.6310 48.6829 48.8130 48.8605 48.9341 49.0718 49.2048 49.3441 49.4502 49.5783 50.1580 50.9153 52.3685 52.9820 53.4120 53.9693 54.0973 54.9589 56.0485 67.8729 68.2615 68.6148 68.9490 69.6637 70.3573 70.8702 73.5348 73.6712 74.1684 74.3255 74.9843 75.3435 75.5015 687.0199 689.1563 691.4654 694.0617 694.6371 695.2193 696.5635 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 -0.902942 0.469530 0.467957 0.461298 -0.949466 0.447663 -0.916542 0.457186 0.442815 0.458648 -0.911212 0.457415 -0.899394 0.471837 0.475012 -0.911314 0.462370 0.459562 -0.932613 0.446103 0.446085 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 8.9029 0.5305 0.5320 0.5387 8.9495 0.5523 8.9165 0.5428 0.5572 0.5414 8.9112 0.5426 8.8994 0.5282 0.5250 8.9113 0.5376 0.5404 8.9326 0.5539 0.5539 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 -0.9029 0.4695 0.4680 0.4613 -0.9495 0.4477 -0.9165 0.4572 0.4428 0.4586 -0.9112 0.4574 -0.8994 0.4718 0.4750 -0.9113 0.4624 0.4596 -0.9326 0.4461 0.4461 1.6744 0.7652 0.8060 0.8097 1.5889 0.8263 1.6254 0.8200 0.8323 0.7740 1.6285 0.7758 1.6864 0.7631 0.7974 1.6282 0.8082 0.7734 1.6026 0.8280 0.8160 1.6744 0.7652 0.8060 0.8097 1.5889 0.8263 1.6254 0.8200 0.8323 0.7740 1.6285 0.7758 1.6864 0.7631 0.7974 1.6282 0.8082 0.7734 1.6026 0.8280 0.8160 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7627 0.6309 0.1566 0.1725 0.6802 0.1274 0.6811 0.1748 0.6843 0.1464 0.6458 0.7751 0.1478 0.7757 0.1429 0.7605 0.6362 0.1253 0.6782 0.7747 0.6869 0.7262 0 1 0 2 0 14 2 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007630860 -533.958143268773 -0.69418 0.07917 -0.61502 -0.95305 -0.13998 -1.09304 -2.47774 -0.41177 -2.88951 3.14996 8.00656 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:-.9115,.8706,-1.713;-1.247,1.1342,-2.5751;-1.6613,.426,-1.2456;2.2571,.2304,-.4256;-1.0097,-.2742,1.826;-.3934,-.9801,1.5422;-2.774,-.3363,-.2129;-2.1873,-.3574,.5827;-.5725,.5535,1.5383;-3.4285,.3395,-.0105;2.6698,.8019,.2514;2.7616,.2248,1.0165;1.1828,-.7865,-1.4615;1.4795,-1.1455,-2.3033;.4056,-.2113,-1.6582;.7056,-2.2351,.851;.8837,-1.8041,-.008;.116,-2.9649,.6337;.1939,2.0144,.7554;1.0979,1.662,.6357;-.2198,1.8665,-.1081; 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 394.5075081910 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 3.229e-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:-.9115,.8706,-1.713;-1.247,1.1342,-2.5751;-1.6613,.426,-1.2456;2.2571,.2304,-.4256;-1.0097,-.2742,1.826;-.3934,-.9801,1.5422;-2.774,-.3363,-.2129;-2.1873,-.3574,.5827;-.5725,.5535,1.5383;-3.4285,.3395,-.0105;2.6698,.8019,.2514;2.7616,.2248,1.0165;1.1828,-.7865,-1.4615;1.4795,-1.1455,-2.3033;.4056,-.2113,-1.6582;.7056,-2.2351,.851;.8837,-1.8041,-.008;.116,-2.9649,.6337;.1939,2.0144,.7554;1.0979,1.662,.6357;-.2198,1.8665,-.1081; 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 1529 GEPOL Volume 819.1387 GEPOL Surface-area 660.5409 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00959955 394.50750819 -928.51710774 -1521.83903223 593.32192449 -0.06460733 -1064.67670506 530.66710551 2.00629866 34.999992738290 34.999992738290 69.999985476581 -35.078473638404 -3.126423200866 -38.204896839269 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 -530.3489 -530.2747 -530.0804 -530.0723 -530.0513 -529.8638 -529.7365 -30.5683 -30.2401 -30.0938 -30.0714 -29.8031 -29.6859 -29.3709 -16.3943 -16.1298 -15.9047 -15.7801 -15.7418 -15.6231 -15.5227 -13.2034 -12.9002 -12.4921 -12.3461 -12.0512 -11.9904 -11.4803 -10.2783 -10.1426 -9.9873 -9.9692 -9.9486 -9.7924 -9.6717 2.8605 4.2111 4.6851 4.9300 5.3694 5.9990 7.0748 7.7866 8.2448 8.7144 9.0602 9.4028 9.5690 9.8145 22.4818 22.7706 22.8580 23.6947 23.7898 24.3610 24.6990 25.0085 25.3008 25.8592 26.1205 26.6052 27.0964 27.2525 27.8166 27.9634 28.3941 28.5338 29.1025 29.5910 30.3850 30.8805 31.4146 31.7542 32.1730 32.3428 32.8648 33.1321 33.9769 34.4376 35.1542 36.1234 37.6000 38.3633 39.9084 46.4276 47.7029 48.1003 48.2451 48.3426 48.3970 48.4253 48.5047 48.5752 48.6297 48.6884 48.8210 48.8577 48.9253 49.0718 49.2073 49.3476 49.4466 49.5748 50.1555 50.9031 52.3552 52.9962 53.4048 53.9614 54.0660 54.9423 56.0509 67.8723 68.2610 68.5959 68.9547 69.6919 70.3795 70.8892 73.5590 73.6951 74.1687 74.3341 75.0171 75.3653 75.5465 687.0291 689.1731 691.4577 694.0759 694.6596 695.2327 696.6028 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 -0.903604 0.469370 0.468087 0.461274 -0.949645 0.447518 -0.916758 0.457406 0.443368 0.458650 -0.910920 0.457609 -0.899501 0.471684 0.475057 -0.911438 0.462070 0.459165 -0.932107 0.446450 0.446264 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 8.9036 0.5306 0.5319 0.5387 8.9496 0.5525 8.9168 0.5426 0.5566 0.5413 8.9109 0.5424 8.8995 0.5283 0.5249 8.9114 0.5379 0.5408 8.9321 0.5536 0.5537 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 -0.9036 0.4694 0.4681 0.4613 -0.9496 0.4475 -0.9168 0.4574 0.4434 0.4587 -0.9109 0.4576 -0.8995 0.4717 0.4751 -0.9114 0.4621 0.4592 -0.9321 0.4464 0.4463 1.6733 0.7653 0.8059 0.8096 1.5892 0.8264 1.6255 0.8198 0.8319 0.7740 1.6288 0.7756 1.6864 0.7632 0.7974 1.6278 0.8086 0.7737 1.6037 0.8276 0.8158 1.6733 0.7653 0.8059 0.8096 1.5892 0.8264 1.6255 0.8198 0.8319 0.7740 1.6288 0.7756 1.6864 0.7632 0.7974 1.6278 0.8086 0.7737 1.6037 0.8276 0.8158 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7628 0.6294 0.1570 0.1737 0.6808 0.1268 0.6815 0.1762 0.6825 0.1461 0.6443 0.7751 0.1492 0.7757 0.1429 0.7606 0.6356 0.1262 0.6780 0.7750 0.6865 0.7261 0 1 0 2 0 14 2 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007631735 -533.958170586831 -0.68420 0.08215 -0.60205 -0.94551 -0.13317 -1.07869 -2.47878 -0.40663 -2.88541 3.13873 7.97802 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:-.9133,.8545,-1.7167;-1.2507,1.1096,-2.5809;-1.6624,.4127,-1.2435;2.2694,.2486,-.4252;-1.0109,-.2785,1.8274;-.3987,-.9871,1.5419;-2.777,-.325,-.2042;-2.1879,-.3515,.5912;-.5735,.549,1.5363;-3.4198,.3633,-.0039;2.6779,.8249,.25;2.7852,.249,1.0134;1.1949,-.7808,-1.452;1.482,-1.1541,-2.2911;.4114,-.2137,-1.6492;.6913,-2.2489,.8383;.8834,-1.8026,-.0106;.0861,-2.959,.6008;.1863,2.0005,.7579;1.097,1.6624,.6398;-.2221,1.8546,-.1085; 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 394.5085674930 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 3.213e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9133,.8545,-1.7167;-1.2507,1.1096,-2.5809;-1.6624,.4127,-1.2435;2.2694,.2486,-.4252;-1.0109,-.2785,1.8274;-.3987,-.9871,1.5419;-2.777,-.325,-.2042;-2.1879,-.3515,.5912;-.5735,.549,1.5363;-3.4198,.3633,-.0039;2.6779,.8249,.25;2.7852,.249,1.0134;1.1949,-.7808,-1.452;1.482,-1.1541,-2.2911;.4114,-.2137,-1.6492;.6913,-2.2489,.8383;.8834,-1.8026,-.0106;.0861,-2.959,.6008;.1863,2.0005,.7579;1.097,1.6624,.6398;-.2221,1.8546,-.1085; 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 1533 GEPOL Volume 818.7705 GEPOL Surface-area 660.3411 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00970432 394.50856749 -928.51827181 -1521.83423051 593.31595870 -0.06460835 -1064.67246368 530.66275936 2.00630710 35.000008560955 35.000008560955 70.000017121910 -35.077990115097 -3.126576010367 -38.204566125463 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 -530.3506 -530.2670 -530.0757 -530.0700 -530.0528 -529.8768 -529.7354 -30.5651 -30.2366 -30.0850 -30.0775 -29.7951 -29.6858 -29.3625 -16.3890 -16.1262 -15.8944 -15.7857 -15.7376 -15.6319 -15.5247 -13.2087 -12.8989 -12.4902 -12.3378 -12.0618 -11.9883 -11.4796 -10.2741 -10.1384 -9.9854 -9.9615 -9.9466 -9.7946 -9.6695 2.8643 4.2212 4.6855 4.9194 5.3725 6.0026 7.0734 7.7952 8.2467 8.7173 9.0506 9.4291 9.5786 9.8344 22.4624 22.7652 22.8843 23.6768 23.7715 24.3519 24.7204 24.9931 25.2893 25.8612 26.1182 26.5870 27.0964 27.2680 27.8193 27.9758 28.3308 28.5342 29.0977 29.5715 30.4222 30.8867 31.4565 31.7798 32.1687 32.3467 32.8665 33.1463 33.9557 34.4467 35.1408 36.1391 37.6470 38.3205 39.8710 46.4513 47.7080 48.1040 48.2503 48.3508 48.4025 48.4232 48.5022 48.5786 48.6273 48.6940 48.8298 48.8537 48.9153 49.0769 49.2121 49.3522 49.4339 49.5708 50.1645 50.8921 52.3213 53.0226 53.3900 53.9566 54.0288 54.9043 56.0447 67.8631 68.2474 68.5718 68.9451 69.7185 70.3961 70.9287 73.5797 73.7443 74.1790 74.3550 75.0586 75.3911 75.5872 687.0430 689.1863 691.4415 694.1045 694.6810 695.2524 696.6509 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 -0.904367 0.469177 0.468175 0.461396 -0.950111 0.447246 -0.917039 0.457550 0.444192 0.458626 -0.910623 0.457904 -0.899447 0.471632 0.475235 -0.912112 0.461822 0.458712 -0.931456 0.446996 0.446493 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 8.9044 0.5308 0.5318 0.5386 8.9501 0.5528 8.9170 0.5425 0.5558 0.5414 8.9106 0.5421 8.8994 0.5284 0.5248 8.9121 0.5382 0.5413 8.9315 0.5530 0.5535 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 -0.9044 0.4692 0.4682 0.4614 -0.9501 0.4472 -0.9170 0.4575 0.4442 0.4586 -0.9106 0.4579 -0.8994 0.4716 0.4752 -0.9121 0.4618 0.4587 -0.9315 0.4470 0.4465 1.6721 0.7655 0.8058 0.8094 1.5891 0.8267 1.6255 0.8197 0.8313 0.7740 1.6294 0.7751 1.6870 0.7632 0.7973 1.6268 0.8092 0.7741 1.6052 0.8271 0.8154 1.6721 0.7655 0.8058 0.8094 1.5891 0.8267 1.6255 0.8197 0.8313 0.7740 1.6294 0.7751 1.6870 0.7632 0.7973 1.6268 0.8092 0.7741 1.6052 0.8271 0.8154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7629 0.6281 0.1575 0.1750 0.6813 0.1260 0.6820 0.1778 0.6799 0.1457 0.6425 0.7750 0.1510 0.7756 0.1431 0.7606 0.6348 0.1279 0.6771 0.7754 0.6856 0.7262 0 1 0 2 0 14 2 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007631679 -533.958194251379 -0.66479 0.08880 -0.57599 -0.92584 -0.12261 -1.04845 -2.48990 -0.40324 -2.89314 3.13070 7.95761 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:-.9122,.8518,-1.7168;-1.2487,1.1056,-2.5817;-1.6625,.4136,-1.243;2.2704,.251,-.4268;-1.0095,-.2793,1.829;-.4003,-.9899,1.5416;-2.7798,-.3247,-.202;-2.1907,-.3513,.5931;-.5712,.5476,1.5378;-3.4213,.3648,-.0033;2.678,.8287,.248;2.7855,.2543,1.0121;1.1979,-.7812,-1.4487;1.4849,-1.1539,-2.2878;.4145,-.2144,-1.646;.6863,-2.25,.834;.8797,-1.8039,-.0142;.0837,-2.9605,.5978;.1874,2.0015,.7572;1.0981,1.6638,.6392;-.2217,1.8543,-.1085; 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 394.4993721289 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 3.218e-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:-.9122,.8518,-1.7168;-1.2487,1.1056,-2.5817;-1.6625,.4136,-1.243;2.2704,.251,-.4268;-1.0095,-.2793,1.829;-.4003,-.9899,1.5416;-2.7798,-.3247,-.202;-2.1907,-.3513,.5931;-.5712,.5476,1.5378;-3.4213,.3648,-.0033;2.678,.8287,.248;2.7855,.2543,1.0121;1.1979,-.7812,-1.4487;1.4849,-1.1539,-2.2878;.4145,-.2144,-1.646;.6863,-2.25,.834;.8797,-1.8039,-.0142;.0837,-2.9605,.5978;.1874,2.0015,.7572;1.0981,1.6638,.6392;-.2217,1.8543,-.1085; 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 1532 GEPOL Volume 818.5838 GEPOL Surface-area 660.1984 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00970580 394.49937213 -928.50907793 -1521.81378667 593.30470874 -0.06464854 -1064.67881123 530.66910543 2.00629507 35.000012144602 35.000012144602 70.000024289205 -35.078897749932 -3.126640270431 -38.205538020363 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 -530.3545 -530.2668 -530.0749 -530.0633 -530.0503 -529.8752 -529.7312 -30.5703 -30.2398 -30.0892 -30.0804 -29.7976 -29.6873 -29.3622 -16.3927 -16.1305 -15.9081 -15.7916 -15.7423 -15.6333 -15.5272 -13.2116 -12.8962 -12.4910 -12.3358 -12.0581 -11.9869 -11.4790 -10.2772 -10.1393 -9.9850 -9.9634 -9.9470 -9.7942 -9.6674 2.8676 4.2252 4.6894 4.9219 5.3761 6.0048 7.0753 7.8029 8.2480 8.7250 9.0527 9.4280 9.5878 9.8268 22.4762 22.7663 22.8858 23.6841 23.7642 24.3579 24.7219 24.9996 25.2870 25.8701 26.1230 26.5884 27.0995 27.2688 27.8156 27.9787 28.3181 28.5298 29.0948 29.5610 30.4406 30.9002 31.4547 31.7721 32.1742 32.3450 32.8617 33.1544 33.9626 34.4357 35.1383 36.1370 37.6450 38.3257 39.8768 46.4595 47.7085 48.1024 48.2505 48.3512 48.4006 48.4178 48.5004 48.5791 48.6257 48.6897 48.8246 48.8535 48.9150 49.0773 49.2101 49.3519 49.4355 49.5729 50.1655 50.8961 52.3119 53.0187 53.3869 53.9617 54.0407 54.8981 56.0290 67.8831 68.2630 68.6011 68.9646 69.7152 70.3999 70.9278 73.5888 73.7999 74.1984 74.3471 75.0544 75.3893 75.5824 687.0452 689.1913 691.4375 694.1280 694.6785 695.2555 696.6344 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 -0.904105 0.469203 0.468036 0.461488 -0.950222 0.447366 -0.916915 0.457393 0.444038 0.458600 -0.910743 0.457915 -0.899161 0.471752 0.475383 -0.912482 0.462030 0.458635 -0.931689 0.447051 0.446428 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 8.9041 0.5308 0.5320 0.5385 8.9502 0.5526 8.9169 0.5426 0.5560 0.5414 8.9107 0.5421 8.8992 0.5282 0.5246 8.9125 0.5380 0.5414 8.9317 0.5529 0.5536 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 -0.9041 0.4692 0.4680 0.4615 -0.9502 0.4474 -0.9169 0.4574 0.4440 0.4586 -0.9107 0.4579 -0.8992 0.4718 0.4754 -0.9125 0.4620 0.4586 -0.9317 0.4471 0.4464 1.6723 0.7655 0.8060 0.8093 1.5888 0.8266 1.6255 0.8199 0.8314 0.7740 1.6293 0.7751 1.6878 0.7631 0.7971 1.6263 0.8091 0.7741 1.6048 0.8271 0.8154 1.6723 0.7655 0.8060 0.8093 1.5888 0.8266 1.6255 0.8199 0.8314 0.7740 1.6293 0.7751 1.6878 0.7631 0.7971 1.6263 0.8091 0.7741 1.6048 0.8271 0.8154 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.7629 0.6288 0.1574 0.1745 0.6810 0.1263 0.6818 0.1773 0.6803 0.1459 0.6431 0.7750 0.1507 0.7756 0.1434 0.7605 0.6348 0.1285 0.6764 0.7755 0.6854 0.7264 0 1 0 2 0 14 2 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007629758 -533.958207653779 -0.66242 0.09010 -0.57231 -0.92593 -0.12375 -1.04967 -2.48987 -0.40771 -2.89758 3.13454 7.96736 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:-.9122,.8518,-1.7168;-1.2487,1.1056,-2.5817;-1.6625,.4136,-1.243;2.2704,.251,-.4268;-1.0095,-.2793,1.829;-.4003,-.9899,1.5416;-2.7798,-.3247,-.202;-2.1907,-.3513,.5931;-.5712,.5476,1.5378;-3.4213,.3648,-.0033;2.678,.8287,.248;2.7855,.2543,1.0121;1.1979,-.7812,-1.4487;1.4849,-1.1539,-2.2878;.4145,-.2144,-1.646;.6863,-2.25,.834;.8797,-1.8039,-.0142;.0837,-2.9605,.5978;.1874,2.0015,.7572;1.0981,1.6638,.6392;-.2217,1.8543,-.1085; 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 394.4993721289 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 3.218e-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 0.010 sec Total time needed 0.015 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:-.9122,.8518,-1.7168;-1.2487,1.1056,-2.5817;-1.6625,.4136,-1.243;2.2704,.251,-.4268;-1.0095,-.2793,1.829;-.4003,-.9899,1.5416;-2.7798,-.3247,-.202;-2.1907,-.3513,.5931;-.5712,.5476,1.5378;-3.4213,.3648,-.0033;2.678,.8287,.248;2.7855,.2543,1.0121;1.1979,-.7812,-1.4487;1.4849,-1.1539,-2.2878;.4145,-.2144,-1.646;.6863,-2.25,.834;.8797,-1.8039,-.0142;.0837,-2.9605,.5978;.1874,2.0015,.7572;1.0981,1.6638,.6392;-.2217,1.8543,-.1085; 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 1532 GEPOL Volume 818.5838 GEPOL Surface-area 660.1984 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00968486 394.49937213 -928.50905699 -1521.81266576 593.30360877 -0.06464944 -1064.67735361 530.66766874 2.00629776 35.000012144245 35.000012144245 70.000024288491 -35.078858780809 -3.126639037396 -38.205497818205 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 -530.3529 -530.2663 -530.0742 -530.0556 -530.0495 -529.8740 -529.7314 -30.5698 -30.2392 -30.0870 -30.0798 -29.7969 -29.6864 -29.3617 -16.3925 -16.1301 -15.9062 -15.7910 -15.7417 -15.6329 -15.5268 -13.2112 -12.8953 -12.4903 -12.3354 -12.0568 -11.9865 -11.4783 -10.2768 -10.1391 -9.9842 -9.9627 -9.9449 -9.7937 -9.6671 2.8680 4.2257 4.6900 4.9225 5.3766 6.0052 7.0759 7.8033 8.2482 8.7256 9.0529 9.4285 9.5884 9.8272 22.4765 22.7665 22.8865 23.6845 23.7645 24.3582 24.7222 25.0000 25.2876 25.8713 26.1237 26.5887 27.1000 27.2696 27.8160 27.9792 28.3186 28.5306 29.0952 29.5613 30.4411 30.9012 31.4553 31.7727 32.1748 32.3455 32.8621 33.1552 33.9637 34.4364 35.1387 36.1376 37.6457 38.3260 39.8772 46.4601 47.7097 48.1032 48.2509 48.3518 48.4009 48.4180 48.5012 48.5797 48.6259 48.6908 48.8259 48.8540 48.9155 49.0783 49.2104 49.3527 49.4359 49.5735 50.1660 50.8967 52.3123 53.0192 53.3873 53.9622 54.0411 54.8984 56.0301 67.8834 68.2637 68.6021 68.9657 69.7156 70.4003 70.9283 73.5890 73.8012 74.1993 74.3475 75.0550 75.3897 75.5828 687.0460 689.1947 691.4383 694.1313 694.6798 695.2562 696.6351 -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 -0.904094 0.469201 0.468026 0.461483 -0.950237 0.447358 -0.916902 0.457383 0.444025 0.458599 -0.910742 0.457919 -0.899153 0.471761 0.475384 -0.912413 0.462006 0.458611 -0.931677 0.447048 0.446415 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 8.9041 0.5308 0.5320 0.5385 8.9502 0.5526 8.9169 0.5426 0.5560 0.5414 8.9107 0.5421 8.8992 0.5282 0.5246 8.9124 0.5380 0.5414 8.9317 0.5530 0.5536 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 -0.9041 0.4692 0.4680 0.4615 -0.9502 0.4474 -0.9169 0.4574 0.4440 0.4586 -0.9107 0.4579 -0.8992 0.4718 0.4754 -0.9124 0.4620 0.4586 -0.9317 0.4470 0.4464 1.6723 0.7655 0.8060 0.8093 1.5888 0.8266 1.6255 0.8199 0.8314 0.7740 1.6294 0.7751 1.6878 0.7631 0.7971 1.6264 0.8091 0.7741 1.6048 0.8271 0.8154 1.6723 0.7655 0.8060 0.8093 1.5888 0.8266 1.6255 0.8199 0.8314 0.7740 1.6294 0.7751 1.6878 0.7631 0.7971 1.6264 0.8091 0.7741 1.6048 0.8271 0.8154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7629 0.6288 0.1574 0.1745 0.6810 0.1263 0.6818 0.1773 0.6804 0.1459 0.6431 0.7750 0.1507 0.7756 0.1434 0.7605 0.6348 0.1285 0.6764 0.7755 0.6854 0.7265 0 1 0 2 0 14 2 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007629758 -533.958186716881 -0.66242 0.09013 -0.57228 -0.92593 -0.12390 -1.04983 -2.48987 -0.40778 -2.89766 3.13466 7.96767