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:-.1043,2.1407,.174;-.9583,1.6649,.2479;.541,1.5494,.5982;.281,1.8057,-1.495;-2.4206,.6158,.3106;-2.4834,.4485,1.2574;-1.0381,-1.6629,-.4189;-.1786,-1.4392,-.8479;-1.9933,-.1961,-.0348;-1.4238,-2.3855,-.9258;.5069,1.4901,-2.4012;1.2798,1.9995,-2.6575;1.3991,-.899,-1.3677;1.6853,-.5885,-.4929;1.1273,-.0783,-1.8291;-.1943,-1.613,2.225;.3213,-2.4068,2.396;-.5704,-1.7528,1.3355;1.6331,.1936,1.2882;1.0226,-.442,1.723;2.353,.3509,1.9088; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.5476274919 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 3.489e-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:-.1043,2.1407,.174;-.9583,1.6649,.2479;.541,1.5494,.5982;.281,1.8057,-1.495;-2.4206,.6158,.3106;-2.4834,.4485,1.2574;-1.0381,-1.6629,-.4189;-.1786,-1.4392,-.8479;-1.9933,-.1961,-.0348;-1.4238,-2.3855,-.9258;.5069,1.4901,-2.4012;1.2798,1.9995,-2.6575;1.3991,-.899,-1.3677;1.6853,-.5885,-.4929;1.1273,-.0783,-1.8291;-.1943,-1.613,2.225;.3213,-2.4068,2.396;-.5704,-1.7528,1.3355;1.6331,.1936,1.2882;1.0226,-.442,1.723;2.353,.3509,1.9088; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1528 GEPOL Volume 822.0536 GEPOL Surface-area 666.5746 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00938402 393.54762749 -927.55701152 -1520.09617522 592.53916370 -0.06263996 -1064.66729332 530.65790930 2.00631570 34.999964753275 34.999964753275 69.999929506550 -35.077027283461 -3.125631510320 -38.202658793781 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 -530.3595 -530.2102 -530.1901 -530.0831 -529.9699 -529.8679 -529.7691 -30.5406 -30.2176 -30.1519 -30.0274 -29.8722 -29.6014 -29.4210 -16.3448 -16.0784 -15.8792 -15.8143 -15.7629 -15.6541 -15.5847 -13.1533 -13.0090 -12.4653 -12.2612 -12.1255 -11.8727 -11.4707 -10.2518 -10.1622 -10.0346 -9.9340 -9.8671 -9.8621 -9.7242 2.8720 4.3474 4.5145 4.9029 5.2100 6.4915 6.7029 7.9293 8.0576 8.7695 9.0999 9.2956 9.4553 9.6495 22.3992 22.8630 23.1785 23.4046 23.7601 24.2402 24.6688 25.1319 25.5301 25.7616 26.3353 26.7910 26.8637 27.1467 27.4747 27.7952 28.3765 28.7389 29.1832 29.9015 30.1357 31.1376 31.3293 31.6009 32.2288 32.5296 32.9679 33.2554 33.6883 34.2255 35.0526 36.2687 37.5677 38.4298 39.5486 46.4761 47.4609 48.0361 48.2455 48.3500 48.4413 48.4667 48.5351 48.5750 48.7016 48.7046 48.7678 48.8517 48.9694 49.1047 49.1748 49.2615 49.4254 49.4861 50.0586 51.2264 52.4347 53.3084 53.4539 53.5749 54.5434 54.9946 55.9488 67.7391 68.0155 68.8834 69.1918 69.4143 69.7160 70.6512 73.1274 73.7827 74.3765 74.5402 74.7653 74.9331 75.1737 686.9181 689.0481 691.3952 693.9517 694.4327 695.2753 696.3386 -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 -0.946066 0.448663 0.448531 0.453954 -0.909961 0.457483 -0.898079 0.465236 0.461811 0.472422 -0.918990 0.456308 -0.938077 0.447809 0.450673 -0.906914 0.462045 0.463633 -0.900157 0.462642 0.467034 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 8.9461 0.5513 0.5515 0.5460 8.9100 0.5425 8.8981 0.5348 0.5382 0.5276 8.9190 0.5437 8.9381 0.5522 0.5493 8.9069 0.5380 0.5364 8.9002 0.5374 0.5330 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 -0.9461 0.4487 0.4485 0.4540 -0.9100 0.4575 -0.8981 0.4652 0.4618 0.4724 -0.9190 0.4563 -0.9381 0.4478 0.4507 -0.9069 0.4620 0.4636 -0.9002 0.4626 0.4670 1.5926 0.8251 0.8222 0.8230 1.6320 0.7753 1.6864 0.8111 0.8096 0.7626 1.6168 0.7763 1.6044 0.8180 0.8252 1.6373 0.7714 0.8060 1.6716 0.8103 0.7674 1.5926 0.8251 0.8222 0.8230 1.6320 0.7753 1.6864 0.8111 0.8096 0.7626 1.6168 0.7763 1.6044 0.8180 0.8252 1.6373 0.7714 0.8060 1.6716 0.8103 0.7674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6795 0.7001 0.1661 0.1477 0.1191 0.6552 0.7754 0.6786 0.6347 0.1290 0.7600 0.1244 0.1734 0.7774 0.1533 0.7136 0.6730 0.1037 0.7723 0.6789 0.1572 0.6508 0.7648 0 1 0 2 0 3 1 4 2 18 3 10 4 5 4 8 6 7 6 8 6 9 6 17 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007571630 -533.957943853844 1.19842 -0.07490 1.12351 -1.66537 -0.29407 -1.95944 1.30164 0.17670 1.47835 2.69948 6.86154 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:-.0997,2.1396,.1701;-.9543,1.6661,.2402;.5361,1.551,.615;.2753,1.8076,-1.4986;-2.4131,.6148,.3077;-2.4905,.4557,1.2542;-1.04,-1.6615,-.4207;-.1736,-1.448,-.8418;-1.9955,-.2036,-.029;-1.4181,-2.3909,-.9215;.5073,1.4955,-2.4039;1.2894,1.9999,-2.6459;1.3876,-.8992,-1.3659;1.6839,-.5868,-.495;1.1199,-.0758,-1.8271;-.1907,-1.6113,2.223;.3199,-2.408,2.3978;-.5684,-1.7535,1.3332;1.637,.1932,1.2806;1.0203,-.436,1.7162;2.3524,.3459,1.9052; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.8530822408 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 3.453e-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 0.017 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.0997,2.1396,.1701;-.9543,1.6661,.2402;.5361,1.551,.615;.2753,1.8076,-1.4986;-2.4131,.6148,.3077;-2.4905,.4557,1.2542;-1.04,-1.6615,-.4207;-.1736,-1.448,-.8418;-1.9955,-.2036,-.029;-1.4181,-2.3909,-.9215;.5073,1.4955,-2.4039;1.2894,1.9999,-2.6459;1.3876,-.8992,-1.3659;1.6839,-.5868,-.495;1.1199,-.0758,-1.8271;-.1907,-1.6113,2.223;.3199,-2.408,2.3978;-.5684,-1.7535,1.3332;1.637,.1932,1.2806;1.0203,-.436,1.7162;2.3524,.3459,1.9052; 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 821.5057 GEPOL Surface-area 665.6909 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00957989 393.85308224 -927.86266213 -1520.72665346 592.86399133 -0.06239677 -1064.67308952 530.66350963 2.00630545 34.999969492226 34.999969492226 69.999938984452 -35.077958176644 -3.125915025535 -38.203873202179 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 -530.3507 -530.2165 -530.1891 -530.0674 -529.9557 -529.8719 -529.7674 -30.5448 -30.2240 -30.1484 -30.0295 -29.8740 -29.5992 -29.4184 -16.3453 -16.0812 -15.8771 -15.8064 -15.7674 -15.6315 -15.5762 -13.1669 -13.0181 -12.4633 -12.2799 -12.1186 -11.8783 -11.4664 -10.2489 -10.1695 -10.0285 -9.9302 -9.8701 -9.8599 -9.7171 2.8851 4.3533 4.5220 4.9145 5.2094 6.5054 6.7017 7.9561 8.0507 8.7867 9.1051 9.3027 9.4906 9.6664 22.3842 22.8657 23.1868 23.3955 23.7416 24.2127 24.6503 25.1357 25.5333 25.7697 26.3272 26.8017 26.8691 27.1456 27.4985 27.8059 28.3999 28.7315 29.2576 29.9060 30.1622 31.1518 31.3412 31.6089 32.2463 32.5342 32.9587 33.2651 33.7321 34.2204 35.0902 36.2661 37.5302 38.4282 39.5118 46.4836 47.4574 48.0499 48.2551 48.3430 48.4413 48.4657 48.5069 48.5683 48.7012 48.7057 48.7597 48.8495 48.9683 49.1157 49.1668 49.2479 49.3947 49.4966 50.0796 51.2577 52.4433 53.3174 53.4352 53.5557 54.5179 54.9855 55.9307 67.8125 68.0042 68.8961 69.2081 69.4549 69.8089 70.6550 73.1740 73.8325 74.3742 74.6238 74.7724 75.0155 75.1756 686.9285 689.0877 691.4102 693.9910 694.4410 695.2986 696.3865 -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 -0.946188 0.449008 0.448267 0.454223 -0.910330 0.457420 -0.898970 0.465788 0.462226 0.471982 -0.919025 0.456131 -0.937719 0.448312 0.450427 -0.907010 0.462015 0.463487 -0.899749 0.462682 0.467020 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 8.9462 0.5510 0.5517 0.5458 8.9103 0.5426 8.8990 0.5342 0.5378 0.5280 8.9190 0.5439 8.9377 0.5517 0.5496 8.9070 0.5380 0.5365 8.8997 0.5373 0.5330 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 -0.9462 0.4490 0.4483 0.4542 -0.9103 0.4574 -0.8990 0.4658 0.4622 0.4720 -0.9190 0.4561 -0.9377 0.4483 0.4504 -0.9070 0.4620 0.4635 -0.8997 0.4627 0.4670 1.5928 0.8247 0.8224 0.8228 1.6314 0.7754 1.6854 0.8106 0.8094 0.7629 1.6169 0.7764 1.6055 0.8176 0.8254 1.6371 0.7714 0.8060 1.6729 0.8102 0.7673 1.5928 0.8247 0.8224 0.8228 1.6314 0.7754 1.6854 0.8106 0.8094 0.7629 1.6169 0.7764 1.6055 0.8176 0.8254 1.6371 0.7714 0.8060 1.6729 0.8102 0.7673 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6792 0.7002 0.1663 0.1476 0.1196 0.6549 0.7755 0.6781 0.6325 0.1293 0.7604 0.1248 0.1751 0.7777 0.1536 0.7127 0.6728 0.1043 0.7724 0.6786 0.1572 0.6508 0.7649 0 1 0 2 0 3 1 4 2 18 3 10 4 5 4 8 6 7 6 8 6 9 6 17 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007578306 -533.958014132686 1.18178 -0.06853 1.11325 -1.68013 -0.29325 -1.97338 1.34891 0.17733 1.52623 2.73184 6.94379 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1,2.1415,.1699;-.9508,1.6617,.2384;.5369,1.5536,.6157;.2801,1.8116,-1.4954;-2.41,.6112,.303;-2.498,.4617,1.2497;-1.0401,-1.6646,-.4191;-.1756,-1.444,-.8427;-1.9912,-.2087,-.0256;-1.4079,-2.4019,-.9151;.508,1.5034,-2.4028;1.3016,1.997,-2.6341;1.3733,-.9001,-1.3627;1.6762,-.5838,-.4952;1.1065,-.076,-1.8251;-.1877,-1.6082,2.2214;.3184,-2.4069,2.4008;-.5662,-1.7539,1.3316;1.6369,.1969,1.2744;1.0234,-.4379,1.7063;2.3515,.3425,1.9004; 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 394.1719079726 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 3.403e-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 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.1,2.1415,.1699;-.9508,1.6617,.2384;.5369,1.5536,.6157;.2801,1.8116,-1.4954;-2.41,.6112,.303;-2.498,.4617,1.2497;-1.0401,-1.6646,-.4191;-.1756,-1.444,-.8427;-1.9912,-.2087,-.0256;-1.4079,-2.4019,-.9151;.508,1.5034,-2.4028;1.3016,1.997,-2.6341;1.3733,-.9001,-1.3627;1.6762,-.5838,-.4952;1.1065,-.076,-1.8251;-.1877,-1.6082,2.2214;.3184,-2.4069,2.4008;-.5662,-1.7539,1.3316;1.6369,.1969,1.2744;1.0234,-.4379,1.7063;2.3515,.3425,1.9004; 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 1531 GEPOL Volume 820.9098 GEPOL Surface-area 664.8662 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00980290 394.17190797 -928.18171087 -1521.35592911 593.17421823 -0.06252694 -1064.67779975 530.66799685 2.00629736 34.999967087185 34.999967087185 69.999934174370 -35.078418062451 -3.126190497581 -38.204608560032 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 -530.3397 -530.2227 -530.1869 -530.0609 -529.9576 -529.8877 -529.7699 -30.5486 -30.2276 -30.1478 -30.0332 -29.8759 -29.5992 -29.4202 -16.3434 -16.0824 -15.8759 -15.8036 -15.7615 -15.6211 -15.5688 -13.1833 -13.0218 -12.4635 -12.2933 -12.1263 -11.8810 -11.4698 -10.2427 -10.1690 -10.0309 -9.9317 -9.8695 -9.8651 -9.7183 2.8934 4.3535 4.5259 4.9237 5.2089 6.5126 6.7099 7.9758 8.0585 8.8009 9.1166 9.3187 9.5176 9.6866 22.3583 22.8659 23.1812 23.3959 23.7267 24.2045 24.6313 25.1388 25.5376 25.7718 26.3259 26.8149 26.8742 27.1530 27.5052 27.8127 28.4262 28.7258 29.2940 29.9252 30.1807 31.1638 31.3591 31.6534 32.2613 32.5345 32.9507 33.2963 33.7707 34.2145 35.1391 36.2638 37.5324 38.4399 39.5092 46.5001 47.4539 48.0546 48.2550 48.3441 48.4442 48.4592 48.4878 48.5634 48.7052 48.7108 48.7550 48.8437 48.9675 49.1153 49.1751 49.2549 49.3888 49.4981 50.0786 51.2439 52.4586 53.3200 53.4112 53.5551 54.4863 54.9950 55.9224 67.8781 68.0372 68.9203 69.2173 69.4917 69.8915 70.6861 73.1856 73.9411 74.3947 74.5844 74.7782 75.0637 75.2693 686.9397 689.1333 691.4407 694.0409 694.4632 695.3724 696.4302 -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 -0.946199 0.448925 0.448437 0.454174 -0.910869 0.457516 -0.900035 0.466426 0.462572 0.471655 -0.918980 0.455872 -0.937120 0.448804 0.450455 -0.907208 0.461934 0.463462 -0.899651 0.462708 0.467123 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 8.9462 0.5511 0.5516 0.5458 8.9109 0.5425 8.9000 0.5336 0.5374 0.5283 8.9190 0.5441 8.9371 0.5512 0.5495 8.9072 0.5381 0.5365 8.8997 0.5373 0.5329 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 -0.9462 0.4489 0.4484 0.4542 -0.9109 0.4575 -0.9000 0.4664 0.4626 0.4717 -0.9190 0.4559 -0.9371 0.4488 0.4505 -0.9072 0.4619 0.4635 -0.8997 0.4627 0.4671 1.5930 0.8248 0.8221 0.8229 1.6306 0.7753 1.6843 0.8098 0.8093 0.7632 1.6170 0.7766 1.6070 0.8172 0.8253 1.6369 0.7715 0.8061 1.6736 0.8103 0.7672 1.5930 0.8248 0.8221 0.8229 1.6306 0.7753 1.6843 0.8098 0.8093 0.7632 1.6170 0.7766 1.6070 0.8172 0.8253 1.6369 0.7715 0.8061 1.6736 0.8103 0.7672 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.6792 0.6999 0.1668 0.1477 0.1198 0.6545 0.7754 0.6773 0.6295 0.1297 0.7607 0.1256 0.1775 0.7780 0.1537 0.7116 0.6726 0.1050 0.7725 0.6778 0.1577 0.6504 0.7649 0 1 0 2 0 3 1 4 2 18 3 10 4 5 4 8 6 7 6 8 6 9 6 17 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007591728 -533.958076323408 1.20194 -0.06028 1.14167 -1.70234 -0.29386 -1.99620 1.36650 0.17613 1.54263 2.76910 7.03850 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:-.0986,2.1448,.1717;-.9466,1.659,.2375;.5407,1.5552,.6119;.2804,1.8194,-1.4926;-2.4057,.6084,.2964;-2.5073,.4684,1.243;-1.041,-1.6704,-.4162;-.1747,-1.4455,-.8384;-1.9888,-.216,-.0239;-1.3968,-2.4187,-.9053;.5128,1.5133,-2.4002;1.3183,1.9954,-2.6158;1.3543,-.8998,-1.3613;1.6633,-.5817,-.496;1.0911,-.0747,-1.8243;-.1843,-1.605,2.2185;.3187,-2.4047,2.4027;-.5627,-1.7543,1.329;1.6372,.1984,1.266;1.0218,-.4343,1.6991;2.353,.3375,1.8925; 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 394.5208644722 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 3.349e-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 0.019 sec Total time needed 0.025 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:-.0986,2.1448,.1717;-.9466,1.659,.2375;.5407,1.5552,.6119;.2804,1.8194,-1.4926;-2.4057,.6084,.2964;-2.5073,.4684,1.243;-1.041,-1.6704,-.4162;-.1747,-1.4455,-.8384;-1.9888,-.216,-.0239;-1.3968,-2.4187,-.9053;.5128,1.5133,-2.4002;1.3183,1.9954,-2.6158;1.3543,-.8998,-1.3613;1.6633,-.5817,-.496;1.0911,-.0747,-1.8243;-.1843,-1.605,2.2185;.3187,-2.4047,2.4027;-.5627,-1.7543,1.329;1.6372,.1984,1.266;1.0218,-.4343,1.6991;2.353,.3375,1.8925; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1528 GEPOL Volume 820.1736 GEPOL Surface-area 663.7335 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01005586 394.52086447 -928.53092034 -1522.05144930 593.52052896 -0.06256003 -1064.67683953 530.66678366 2.00630013 34.999965716041 34.999965716041 69.999931432083 -35.078221557009 -3.126484128162 -38.204705685171 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 -530.3304 -530.2333 -530.1791 -530.0595 -529.9591 -529.8993 -529.7716 -30.5488 -30.2244 -30.1454 -30.0331 -29.8748 -29.5953 -29.4196 -16.3424 -16.0788 -15.8732 -15.8020 -15.7493 -15.6138 -15.5676 -13.2018 -13.0231 -12.4630 -12.3025 -12.1301 -11.8832 -11.4672 -10.2334 -10.1733 -10.0265 -9.9316 -9.8740 -9.8655 -9.7152 2.9009 4.3536 4.5267 4.9286 5.2105 6.5231 6.7184 7.9928 8.0700 8.8162 9.1312 9.3309 9.5341 9.7152 22.3362 22.8629 23.1733 23.3937 23.7079 24.1944 24.6079 25.1361 25.5422 25.7564 26.3106 26.8227 26.8762 27.1590 27.5017 27.8153 28.4411 28.7224 29.3190 29.9513 30.2093 31.1916 31.3684 31.7001 32.2631 32.5320 32.9445 33.3237 33.8126 34.2228 35.1951 36.2759 37.5301 38.4601 39.4880 46.5221 47.4540 48.0667 48.2575 48.3473 48.4432 48.4587 48.4822 48.5643 48.7043 48.7124 48.7542 48.8407 48.9699 49.1140 49.1854 49.2498 49.3815 49.4964 50.0900 51.2221 52.4749 53.3155 53.4002 53.5469 54.4600 54.9934 55.9190 67.9198 68.0760 68.9343 69.2372 69.5136 69.9542 70.7023 73.2374 74.0184 74.4160 74.5811 74.7792 75.0844 75.3810 686.9514 689.1732 691.4780 694.0739 694.4918 695.4505 696.4796 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 -0.946338 0.448850 0.448627 0.454076 -0.911353 0.457652 -0.901432 0.467211 0.462867 0.471324 -0.918799 0.455680 -0.936673 0.449405 0.450666 -0.907528 0.461781 0.463414 -0.899647 0.462895 0.467321 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 8.9463 0.5512 0.5514 0.5459 8.9114 0.5423 8.9014 0.5328 0.5371 0.5287 8.9188 0.5443 8.9367 0.5506 0.5493 8.9075 0.5382 0.5366 8.8996 0.5371 0.5327 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 -0.9463 0.4488 0.4486 0.4541 -0.9114 0.4577 -0.9014 0.4672 0.4629 0.4713 -0.9188 0.4557 -0.9367 0.4494 0.4507 -0.9075 0.4618 0.4634 -0.8996 0.4629 0.4673 1.5932 0.8248 0.8220 0.8230 1.6300 0.7752 1.6829 0.8089 0.8092 0.7636 1.6174 0.7767 1.6086 0.8168 0.8251 1.6366 0.7716 0.8063 1.6743 0.8101 0.7670 1.5932 0.8248 0.8220 0.8230 1.6300 0.7752 1.6829 0.8089 0.8092 0.7636 1.6174 0.7767 1.6086 0.8168 0.8251 1.6366 0.7716 0.8063 1.6743 0.8101 0.7670 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6791 0.6995 0.1674 0.1479 0.1201 0.6542 0.7753 0.6765 0.6256 0.1302 0.7609 0.1269 0.1804 0.7782 0.1540 0.7101 0.6721 0.1060 0.7726 0.6767 0.1582 0.6498 0.7648 0 1 0 2 0 3 1 4 2 18 3 10 4 5 4 8 6 7 6 8 6 9 6 17 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007606188 -533.958119797692 1.21626 -0.05079 1.16548 -1.72642 -0.29319 -2.01961 1.38954 0.17376 1.56329 2.80732 7.13564 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:-.0988,2.1471,.1738;-.9463,1.6592,.2369;.5418,1.5574,.6119;.2849,1.8267,-1.4891;-2.4036,.6066,.2903;-2.5125,.4706,1.2366;-1.0415,-1.6778,-.4119;-.1773,-1.4456,-.8378;-1.9884,-.2211,-.0254;-1.391,-2.4327,-.8957;.5188,1.5206,-2.3967;1.33,1.9945,-2.6058;1.3408,-.8985,-1.3606;1.6537,-.5807,-.4963;1.0811,-.0728,-1.824;-.1825,-1.6022,2.2169;.3202,-2.4012,2.4037;-.5606,-1.7538,1.3277;1.6364,.199,1.2608;1.0231,-.435,1.6954;2.3569,.3344,1.8835; 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 394.7341536675 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 3.323e-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 0.014 sec Total time needed 0.019 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:-.0988,2.1471,.1738;-.9463,1.6592,.2369;.5418,1.5574,.6119;.2849,1.8267,-1.4891;-2.4036,.6066,.2903;-2.5125,.4706,1.2366;-1.0415,-1.6778,-.4119;-.1773,-1.4456,-.8378;-1.9884,-.2211,-.0254;-1.391,-2.4327,-.8957;.5188,1.5206,-2.3967;1.33,1.9945,-2.6058;1.3408,-.8985,-1.3606;1.6537,-.5807,-.4963;1.0811,-.0728,-1.824;-.1825,-1.6022,2.2169;.3202,-2.4012,2.4037;-.5606,-1.7538,1.3277;1.6364,.199,1.2608;1.0231,-.435,1.6954;2.3569,.3344,1.8835; 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 1523 GEPOL Volume 819.6723 GEPOL Surface-area 663.0196 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01021398 394.73415367 -928.74436765 -1522.48038684 593.73601919 -0.06249082 -1064.67437685 530.66416287 2.00630540 34.999964054614 34.999964054614 69.999928109228 -35.078110392694 -3.126694943854 -38.204805336548 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 -530.3121 -530.2359 -530.1725 -530.0599 -529.9542 -529.9077 -529.7677 -30.5465 -30.2179 -30.1443 -30.0330 -29.8731 -29.5904 -29.4175 -16.3422 -16.0770 -15.8670 -15.8029 -15.7483 -15.6146 -15.5721 -13.2090 -13.0204 -12.4616 -12.3033 -12.1302 -11.8822 -11.4610 -10.2234 -10.1711 -10.0247 -9.9305 -9.8776 -9.8640 -9.7121 2.9075 4.3571 4.5286 4.9322 5.2150 6.5327 6.7238 8.0066 8.0777 8.8273 9.1441 9.3403 9.5358 9.7394 22.3287 22.8575 23.1686 23.3921 23.7043 24.1927 24.5972 25.1271 25.5445 25.7434 26.3028 26.8179 26.8753 27.1589 27.4936 27.8114 28.4382 28.7296 29.3346 29.9662 30.2337 31.2103 31.3781 31.7361 32.2625 32.5283 32.9420 33.3316 33.8411 34.2407 35.2230 36.2808 37.5262 38.4629 39.4868 46.5369 47.4533 48.0744 48.2599 48.3515 48.4433 48.4677 48.4849 48.5683 48.7028 48.7123 48.7541 48.8396 48.9708 49.1113 49.1889 49.2526 49.3761 49.4936 50.0946 51.2242 52.4770 53.3031 53.4069 53.5440 54.4388 54.9890 55.9040 67.9264 68.1203 68.9503 69.2631 69.5351 69.9929 70.7074 73.2639 74.0521 74.4394 74.6053 74.7854 75.1011 75.4305 686.9619 689.1903 691.5131 694.0850 694.5170 695.4928 696.5092 -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 -0.946401 0.448867 0.448741 0.454018 -0.911407 0.457692 -0.901791 0.467610 0.462857 0.471048 -0.918679 0.455580 -0.936827 0.449704 0.450945 -0.907861 0.461685 0.463427 -0.899644 0.463047 0.467390 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 8.9464 0.5511 0.5513 0.5460 8.9114 0.5423 8.9018 0.5324 0.5371 0.5290 8.9187 0.5444 8.9368 0.5503 0.5491 8.9079 0.5383 0.5366 8.8996 0.5370 0.5326 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 -0.9464 0.4489 0.4487 0.4540 -0.9114 0.4577 -0.9018 0.4676 0.4629 0.4710 -0.9187 0.4556 -0.9368 0.4497 0.4509 -0.9079 0.4617 0.4634 -0.8996 0.4630 0.4674 1.5932 0.8248 0.8219 0.8230 1.6299 0.7751 1.6827 0.8083 0.8092 0.7638 1.6177 0.7768 1.6089 0.8167 0.8249 1.6362 0.7717 0.8065 1.6747 0.8099 0.7670 1.5932 0.8248 0.8219 0.8230 1.6299 0.7751 1.6827 0.8083 0.8092 0.7638 1.6177 0.7768 1.6089 0.8167 0.8249 1.6362 0.7717 0.8065 1.6747 0.8099 0.7670 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6790 0.6992 0.1677 0.1479 0.1202 0.6540 0.7752 0.6763 0.6236 0.1304 0.7611 0.1281 0.1819 0.7782 0.1544 0.7091 0.6715 0.1069 0.7727 0.6757 0.1587 0.6491 0.7647 0 1 0 2 0 3 1 4 2 18 3 10 4 5 4 8 6 7 6 8 6 9 6 17 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007613098 -533.958144887288 1.22889 -0.04650 1.18239 -1.73953 -0.29243 -2.03195 1.39538 0.17168 1.56706 2.82534 7.18144 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:-.1008,2.1479,.1763;-.9492,1.6612,.2379;.541,1.5582,.6121;.2907,1.8307,-1.4854;-2.4058,.6061,.2863;-2.5091,.4652,1.2319;-1.0422,-1.6837,-.4076;-.1776,-1.4542,-.8349;-1.9875,-.2188,-.0331;-1.396,-2.4372,-.8895;.5254,1.524,-2.3928;1.3339,1.9978,-2.6049;1.3367,-.8965,-1.3619;1.6476,-.5813,-.4961;1.0767,-.0709,-1.8246;-.1817,-1.6007,2.2171;.3237,-2.398,2.4023;-.5607,-1.7519,1.3283;1.6369,.1964,1.2584;1.0227,-.4345,1.6969;2.3603,.3351,1.8774; 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 394.7406656400 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 3.333e-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:-.1008,2.1479,.1763;-.9492,1.6612,.2379;.541,1.5582,.6121;.2907,1.8307,-1.4854;-2.4058,.6061,.2863;-2.5091,.4652,1.2319;-1.0422,-1.6837,-.4076;-.1776,-1.4542,-.8349;-1.9875,-.2188,-.0331;-1.396,-2.4372,-.8895;.5254,1.524,-2.3928;1.3339,1.9978,-2.6049;1.3367,-.8965,-1.3619;1.6476,-.5813,-.4961;1.0767,-.0709,-1.8246;-.1817,-1.6007,2.2171;.3237,-2.398,2.4023;-.5607,-1.7519,1.3283;1.6369,.1964,1.2584;1.0227,-.4345,1.6969;2.3603,.3351,1.8774; 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 1525 GEPOL Volume 819.6108 GEPOL Surface-area 662.9075 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01024885 394.74066564 -928.75091449 -1522.48996858 593.73905409 -0.06239714 -1064.68037037 530.67012152 2.00629417 34.999964000328 34.999964000328 69.999928000656 -35.078877023313 -3.126782212089 -38.205659235402 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 -530.3195 -530.2340 -530.1705 -530.0654 -529.9542 -529.8965 -529.7723 -30.5482 -30.2169 -30.1492 -30.0370 -29.8730 -29.5913 -29.4194 -16.3503 -16.0816 -15.8694 -15.8065 -15.7625 -15.6274 -15.5772 -13.2084 -13.0180 -12.4618 -12.2961 -12.1290 -11.8811 -11.4586 -10.2245 -10.1711 -10.0223 -9.9332 -9.8758 -9.8638 -9.7157 2.9082 4.3623 4.5321 4.9344 5.2203 6.5408 6.7241 8.0143 8.0804 8.8334 9.1532 9.3369 9.5194 9.7427 22.3456 22.8541 23.1635 23.3909 23.7063 24.2009 24.5987 25.1220 25.5444 25.7344 26.3015 26.8062 26.8713 27.1521 27.4831 27.8038 28.4337 28.7315 29.3251 29.9643 30.2443 31.2207 31.3849 31.7414 32.2656 32.5291 32.9520 33.3060 33.8441 34.2631 35.2191 36.3028 37.5320 38.4594 39.4912 46.5434 47.4447 48.0774 48.2594 48.3515 48.4480 48.4673 48.4915 48.5713 48.6997 48.7067 48.7537 48.8370 48.9696 49.1048 49.1888 49.2471 49.3756 49.4852 50.0984 51.2434 52.4719 53.3045 53.4076 53.5314 54.4396 54.9747 55.9027 67.8932 68.1449 68.9643 69.3013 69.5513 70.0070 70.6854 73.2884 74.0435 74.4600 74.6179 74.8336 75.1107 75.3604 686.9633 689.1699 691.5377 694.0677 694.5310 695.4710 696.5071 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 -0.946272 0.448935 0.448821 0.454186 -0.911141 0.457738 -0.901921 0.467777 0.462579 0.471153 -0.918813 0.455695 -0.937450 0.449654 0.451108 -0.908110 0.461660 0.463589 -0.899797 0.463197 0.467413 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 8.9463 0.5511 0.5512 0.5458 8.9111 0.5423 8.9019 0.5322 0.5374 0.5288 8.9188 0.5443 8.9374 0.5503 0.5489 8.9081 0.5383 0.5364 8.8998 0.5368 0.5326 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 -0.9463 0.4489 0.4488 0.4542 -0.9111 0.4577 -0.9019 0.4678 0.4626 0.4712 -0.9188 0.4557 -0.9374 0.4497 0.4511 -0.9081 0.4617 0.4636 -0.8998 0.4632 0.4674 1.5933 0.8247 0.8218 0.8228 1.6302 0.7751 1.6828 0.8081 0.8094 0.7637 1.6176 0.7767 1.6082 0.8169 0.8249 1.6360 0.7717 0.8065 1.6746 0.8098 0.7670 1.5933 0.8247 0.8218 0.8228 1.6302 0.7751 1.6828 0.8081 0.8094 0.7637 1.6176 0.7767 1.6082 0.8169 0.8249 1.6360 0.7717 0.8065 1.6746 0.8098 0.7670 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6790 0.6992 0.1677 0.1478 0.1200 0.6537 0.7752 0.6769 0.6234 0.1301 0.7609 0.1288 0.1819 0.7780 0.1547 0.7085 0.6712 0.1075 0.7727 0.6750 0.1590 0.6486 0.7646 0 1 0 2 0 3 1 4 2 18 3 10 4 5 4 8 6 7 6 8 6 9 6 17 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007612843 -533.958154763621 1.23161 -0.04831 1.18331 -1.73591 -0.28993 -2.02584 1.38743 0.17129 1.55872 2.81671 7.15950 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:-.1015,2.1491,.1782;-.9497,1.6617,.2371;.5408,1.5598,.6136;.2926,1.8352,-1.4831;-2.4048,.6051,.2803;-2.5122,.4653,1.2259;-1.0436,-1.6902,-.4035;-.1809,-1.4576,-.8339;-1.9891,-.2225,-.0358;-1.3958,-2.4468,-.8814;.5306,1.5307,-2.3905;1.345,1.9984,-2.5964;1.3279,-.8947,-1.3622;1.6419,-.5805,-.4969;1.0701,-.0681,-1.8248;-.1793,-1.598,2.2166;.326,-2.395,2.4036;-.5592,-1.7512,1.3281;1.6381,.1955,1.2543;1.024,-.4347,1.6944;2.3644,.3334,1.8702; 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 394.8099283199 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 3.328e-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:-.1015,2.1491,.1782;-.9497,1.6617,.2371;.5408,1.5598,.6136;.2926,1.8352,-1.4831;-2.4048,.6051,.2803;-2.5122,.4653,1.2259;-1.0436,-1.6902,-.4035;-.1809,-1.4576,-.8339;-1.9891,-.2225,-.0358;-1.3958,-2.4468,-.8814;.5306,1.5307,-2.3905;1.345,1.9984,-2.5964;1.3279,-.8947,-1.3622;1.6419,-.5805,-.4969;1.0701,-.0681,-1.8248;-.1793,-1.598,2.2166;.326,-2.395,2.4036;-.5592,-1.7512,1.3281;1.6381,.1955,1.2543;1.024,-.4347,1.6944;2.3644,.3334,1.8702; 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 1525 GEPOL Volume 819.4313 GEPOL Surface-area 662.6308 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01032799 394.80992832 -928.82025631 -1522.63286699 593.81261068 -0.06235894 -1064.67607999 530.66575200 2.00630260 34.999963495559 34.999963495559 69.999926991118 -35.078531557230 -3.126863045789 -38.205394603019 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 -530.3148 -530.2327 -530.1673 -530.0661 -529.9510 -529.8945 -529.7708 -30.5470 -30.2141 -30.1461 -30.0349 -29.8684 -29.5875 -29.4157 -16.3535 -16.0847 -15.8656 -15.8042 -15.7600 -15.6308 -15.5764 -13.2096 -13.0154 -12.4592 -12.2944 -12.1241 -11.8819 -11.4538 -10.2212 -10.1696 -10.0199 -9.9326 -9.8741 -9.8611 -9.7140 2.9120 4.3618 4.5329 4.9349 5.2216 6.5452 6.7244 8.0192 8.0855 8.8390 9.1616 9.3396 9.5214 9.7525 22.3493 22.8512 23.1642 23.3835 23.7053 24.2025 24.5936 25.1159 25.5397 25.7277 26.2951 26.7980 26.8711 27.1466 27.4804 27.7962 28.4300 28.7340 29.3367 29.9703 30.2605 31.2288 31.3859 31.7558 32.2645 32.5227 32.9487 33.2985 33.8551 34.2773 35.2287 36.3084 37.5251 38.4648 39.4906 46.5519 47.4423 48.0835 48.2624 48.3537 48.4493 48.4719 48.4959 48.5734 48.6981 48.7081 48.7562 48.8381 48.9700 49.1026 49.1907 49.2485 49.3720 49.4879 50.1065 51.2476 52.4699 53.3018 53.4152 53.5242 54.4308 54.9702 55.8953 67.8766 68.1676 68.9572 69.3066 69.5649 70.0267 70.6765 73.3042 74.0445 74.4807 74.6284 74.8446 75.1164 75.3757 686.9689 689.1703 691.5597 694.0728 694.5464 695.4797 696.5185 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 -0.946286 0.449034 0.448827 0.454109 -0.910946 0.457747 -0.902021 0.467975 0.462460 0.471150 -0.918697 0.455791 -0.937764 0.449732 0.451121 -0.908323 0.461613 0.463692 -0.899956 0.463322 0.467421 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 8.9463 0.5510 0.5512 0.5459 8.9109 0.5423 8.9020 0.5320 0.5375 0.5288 8.9187 0.5442 8.9378 0.5503 0.5489 8.9083 0.5384 0.5363 8.9000 0.5367 0.5326 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 -0.9463 0.4490 0.4488 0.4541 -0.9109 0.4577 -0.9020 0.4680 0.4625 0.4712 -0.9187 0.4558 -0.9378 0.4497 0.4511 -0.9083 0.4616 0.4637 -0.9000 0.4633 0.4674 1.5933 0.8246 0.8218 0.8229 1.6305 0.7750 1.6829 0.8078 0.8095 0.7638 1.6178 0.7766 1.6079 0.8169 0.8250 1.6359 0.7718 0.8065 1.6745 0.8097 0.7670 1.5933 0.8246 0.8218 0.8229 1.6305 0.7750 1.6829 0.8078 0.8095 0.7638 1.6178 0.7766 1.6079 0.8169 0.8250 1.6359 0.7718 0.8065 1.6745 0.8097 0.7670 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6789 0.6993 0.1678 0.1478 0.1199 0.6537 0.7752 0.6772 0.6227 0.1300 0.7609 0.1295 0.1823 0.7779 0.1550 0.7079 0.6709 0.1081 0.7727 0.6743 0.1595 0.6479 0.7645 0 1 0 2 0 3 1 4 2 18 3 10 4 5 4 8 6 7 6 8 6 9 6 17 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007614460 -533.958169128083 1.23408 -0.04839 1.18569 -1.74626 -0.28949 -2.03575 1.39359 0.17031 1.56390 2.82771 7.18746 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:-.1015,2.1491,.1782;-.9497,1.6617,.2371;.5408,1.5598,.6136;.2926,1.8352,-1.4831;-2.4048,.6051,.2803;-2.5122,.4653,1.2259;-1.0436,-1.6902,-.4035;-.1809,-1.4576,-.8339;-1.9891,-.2225,-.0358;-1.3958,-2.4468,-.8814;.5306,1.5307,-2.3905;1.345,1.9984,-2.5964;1.3279,-.8947,-1.3622;1.6419,-.5805,-.4969;1.0701,-.0681,-1.8248;-.1793,-1.598,2.2166;.326,-2.395,2.4036;-.5592,-1.7512,1.3281;1.6381,.1955,1.2543;1.024,-.4347,1.6944;2.3644,.3334,1.8702; 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 394.8099283199 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 3.328e-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 0.008 sec Total time needed 0.013 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:-.1015,2.1491,.1782;-.9497,1.6617,.2371;.5408,1.5598,.6136;.2926,1.8352,-1.4831;-2.4048,.6051,.2803;-2.5122,.4653,1.2259;-1.0436,-1.6902,-.4035;-.1809,-1.4576,-.8339;-1.9891,-.2225,-.0358;-1.3958,-2.4468,-.8814;.5306,1.5307,-2.3905;1.345,1.9984,-2.5964;1.3279,-.8947,-1.3622;1.6419,-.5805,-.4969;1.0701,-.0681,-1.8248;-.1793,-1.598,2.2166;.326,-2.395,2.4036;-.5592,-1.7512,1.3281;1.6381,.1955,1.2543;1.024,-.4347,1.6944;2.3644,.3334,1.8702; 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 1525 GEPOL Volume 819.4313 GEPOL Surface-area 662.6308 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01034072 394.80992832 -928.82026904 -1522.63373109 593.81346205 -0.06235939 -1064.67693670 530.66659598 2.00630103 34.999963496798 34.999963496798 69.999926993596 -35.078556336802 -3.126864214499 -38.205420551301 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 -530.3170 -530.2329 -530.1688 -530.0679 -529.9545 -529.8942 -529.7709 -30.5476 -30.2147 -30.1469 -30.0355 -29.8691 -29.5878 -29.4162 -16.3541 -16.0852 -15.8663 -15.8047 -15.7610 -15.6311 -15.5764 -13.2099 -13.0160 -12.4597 -12.2945 -12.1245 -11.8823 -11.4541 -10.2218 -10.1697 -10.0203 -9.9333 -9.8742 -9.8619 -9.7143 2.9117 4.3615 4.5326 4.9346 5.2213 6.5448 6.7243 8.0188 8.0852 8.8386 9.1616 9.3393 9.5210 9.7522 22.3489 22.8510 23.1641 23.3832 23.7049 24.2023 24.5934 25.1156 25.5394 25.7273 26.2945 26.7978 26.8708 27.1463 27.4800 27.7958 28.4297 28.7336 29.3365 29.9700 30.2598 31.2284 31.3856 31.7552 32.2641 32.5222 32.9482 33.2979 33.8546 34.2767 35.2283 36.3080 37.5250 38.4646 39.4904 46.5515 47.4419 48.0830 48.2622 48.3531 48.4490 48.4713 48.4957 48.5729 48.6978 48.7076 48.7557 48.8377 48.9699 49.1023 49.1901 49.2483 49.3718 49.4872 50.1064 51.2471 52.4695 53.3014 53.4149 53.5238 54.4306 54.9699 55.8948 67.8760 68.1673 68.9567 69.3064 69.5646 70.0262 70.6763 73.3039 74.0439 74.4804 74.6281 74.8444 75.1162 75.3751 686.9679 689.1689 691.5583 694.0717 694.5451 695.4790 696.5177 -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 -0.946277 0.449039 0.448826 0.454142 -0.910958 0.457756 -0.902061 0.467988 0.462460 0.471175 -0.918755 0.455810 -0.937787 0.449740 0.451140 -0.908363 0.461622 0.463716 -0.899964 0.463321 0.467430 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 8.9463 0.5510 0.5512 0.5459 8.9110 0.5422 8.9021 0.5320 0.5375 0.5288 8.9188 0.5442 8.9378 0.5503 0.5489 8.9084 0.5384 0.5363 8.9000 0.5367 0.5326 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 -0.9463 0.4490 0.4488 0.4541 -0.9110 0.4578 -0.9021 0.4680 0.4625 0.4712 -0.9188 0.4558 -0.9378 0.4497 0.4511 -0.9084 0.4616 0.4637 -0.9000 0.4633 0.4674 1.5933 0.8246 0.8218 0.8229 1.6305 0.7750 1.6828 0.8078 0.8095 0.7638 1.6178 0.7766 1.6079 0.8170 0.8249 1.6359 0.7718 0.8065 1.6745 0.8097 0.7670 1.5933 0.8246 0.8218 0.8229 1.6305 0.7750 1.6828 0.8078 0.8095 0.7638 1.6178 0.7766 1.6079 0.8170 0.8249 1.6359 0.7718 0.8065 1.6745 0.8097 0.7670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6789 0.6993 0.1678 0.1478 0.1199 0.6536 0.7752 0.6772 0.6227 0.1300 0.7609 0.1296 0.1823 0.7779 0.1550 0.7079 0.6709 0.1082 0.7727 0.6742 0.1595 0.6479 0.7645 0 1 0 2 0 3 1 4 2 18 3 10 4 5 4 8 6 7 6 8 6 9 6 17 7 12 10 11 10 14 12 13 12 14 13 18 15 16 15 17 15 19 18 19 18 20 -0.007614460 -533.958181859994 1.23408 -0.04841 1.18567 -1.74626 -0.28943 -2.03569 1.39359 0.17038 1.56398 2.82769 7.18742