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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.706,-1.1254,1.582;-2.315,-1.7992,1.264;-1.8905,-.3444,1.0244;1.3115,1.1025,.9506;-1.3136,.6194,-.8915;2.6944,-3.7316,1.6303;-3.365,2.9842,-1.1871;-4.2536,2.9232,-.8196;2.0088,.417,.5969;1.5077,-.4945,.5765;-3.0157,3.8047,-.8247;2.1769,.6592,-.3816;-1.7613,1.0498,-.1395;-2.375,1.7185,-.5175;.2264,2.0203,1.3649;-.0116,1.7771,2.2671;1.7881,-3.95,1.3877;1.8811,-4.5212,.6167;.6744,-1.7034,.4332;-.1742,-1.5564,.9172;1.0795,-2.5318,.7902;-.1885,-.4026,-1.9813;.0853,-1.0504,-1.3091;-.5659,-.9196,-2.7006;2.2118,.9557,-1.9029;1.3824,.4972,-2.1504;2.9165,.435,-2.3048;-.542,1.7262,.8103; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 597.6256753506 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 2.542e-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 0.057 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.706,-1.1254,1.582;-2.315,-1.7992,1.264;-1.8905,-.3444,1.0244;1.3115,1.1025,.9506;-1.3136,.6194,-.8915;2.6944,-3.7316,1.6303;-3.365,2.9842,-1.1871;-4.2536,2.9232,-.8196;2.0088,.417,.5969;1.5077,-.4945,.5765;-3.0157,3.8047,-.8247;2.1769,.6592,-.3816;-1.7613,1.0498,-.1395;-2.375,1.7185,-.5175;.2264,2.0203,1.3649;-.0116,1.7771,2.2671;1.7881,-3.95,1.3877;1.8811,-4.5212,.6167;.6744,-1.7034,.4332;-.1742,-1.5564,.9172;1.0795,-2.5318,.7902;-.1885,-.4026,-1.9813;.0853,-1.0504,-1.3091;-.5659,-.9196,-2.7006;2.2118,.9557,-1.9029;1.3824,.4972,-2.1504;2.9165,.435,-2.3048;-.542,1.7262,.8103; 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 2007 GEPOL Volume 1057.2553 GEPOL Surface-area 857.2412 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03871065 597.62567535 -1284.66438601 -2124.01714006 839.35275406 -0.14147702 -1369.65150662 682.61279597 2.00648379 44.999869577951 44.999869577951 89.999739155902 -45.133091305970 -4.025385520119 -49.158476826088 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4430 -530.6933 -530.6793 -530.6364 -530.5960 -530.5842 -530.3865 -530.2827 -530.2735 -31.9365 -30.7615 -30.7181 -30.6929 -30.5133 -30.4197 -30.3041 -29.9525 -29.8179 -17.0663 -17.0468 -16.7167 -16.4068 -16.3232 -16.2455 -16.2256 -16.1656 -16.0914 -15.8503 -13.8014 -13.4535 -12.9963 -12.7674 -12.6196 -12.5650 -12.3587 -12.0009 -11.6565 -10.6634 -10.5109 -10.4698 -10.4105 -10.4006 -10.3835 -10.2117 -10.1420 2.7904 3.7259 3.8928 4.2029 4.6230 4.9750 6.0217 6.1724 6.1878 6.2897 7.2064 7.6823 8.3803 8.6679 8.9408 9.3386 9.7250 9.9581 10.2460 20.9007 21.2171 21.6813 22.7636 23.0021 23.1547 23.2394 23.6997 23.8918 24.0390 24.9677 25.4403 25.5043 25.7965 26.0429 26.2658 26.5155 26.6267 26.9900 27.3359 27.7504 28.2126 28.5514 28.7186 29.0106 29.7788 30.0448 30.7113 30.9540 31.3031 31.5033 31.5384 31.9530 32.2491 32.3491 32.7110 32.9922 33.3306 33.8663 34.5463 35.9138 36.8940 37.3431 38.0423 38.6334 38.9038 46.2398 46.7341 46.7399 47.0576 47.6416 47.7556 47.8327 47.9655 48.0262 48.0548 48.1261 48.1759 48.2529 48.3133 48.3491 48.3614 48.5034 48.5387 48.6598 48.7509 48.8030 48.8638 48.9503 49.2343 49.3963 49.8664 51.2808 51.5335 52.5322 53.2950 53.3780 53.4669 53.7681 54.3644 55.4419 64.9544 65.0398 66.6819 67.7538 68.0697 68.6303 70.5769 71.8123 72.3567 72.4343 72.4971 72.9280 73.4163 73.4935 75.2739 75.2934 76.2911 77.9962 78.8130 686.5839 687.6952 689.5269 690.8654 691.9135 693.7971 695.9896 696.3226 698.4514 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.902946 0.464334 0.466661 0.503571 0.465748 0.475350 -0.867556 0.473609 -0.902722 0.506692 0.473180 0.499025 -0.929946 0.473570 -0.904010 0.474389 -0.864699 0.475494 -0.943454 0.471815 0.480221 -0.875935 0.472684 0.478520 -0.891606 0.473353 0.475616 0.479044 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9029 0.5357 0.5333 0.4964 0.5343 0.5247 8.8676 0.5264 8.9027 0.4933 0.5268 0.5010 8.9299 0.5264 8.9040 0.5256 8.8647 0.5245 8.9435 0.5282 0.5198 8.8759 0.5273 0.5215 8.8916 0.5266 0.5244 0.5210 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9029 0.4643 0.4667 0.5036 0.4657 0.4753 -0.8676 0.4736 -0.9027 0.5067 0.4732 0.4990 -0.9299 0.4736 -0.9040 0.4744 -0.8647 0.4755 -0.9435 0.4718 0.4802 -0.8759 0.4727 0.4785 -0.8916 0.4734 0.4756 0.4790 1.6471 0.7691 0.8015 0.7714 0.8008 0.7584 1.6878 0.7601 1.6847 0.7679 0.7603 0.7792 1.6608 0.8029 1.6668 0.7600 1.6961 0.7581 1.6487 0.8032 0.7972 1.7162 0.7885 0.7570 1.6799 0.7955 0.7593 0.7961 1.6471 0.7691 0.8015 0.7714 0.8008 0.7584 1.6878 0.7601 1.6847 0.7679 0.7603 0.7792 1.6608 0.8029 1.6668 0.7600 1.6961 0.7581 1.6487 0.8032 0.7972 1.7162 0.7885 0.7570 1.6799 0.7955 0.7593 0.7961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7701 0.6802 0.1688 0.1189 0.5305 0.2420 0.6790 0.1189 0.7596 0.7615 0.7615 0.1531 0.5295 0.5605 0.2351 0.2206 0.6472 0.1649 0.7597 0.6281 0.7593 0.1649 0.6314 0.6295 0.6868 0.7558 0.1249 0.6696 0.7594 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010186434 -686.971807210973 -0.98166 0.66592 -0.31574 -1.82398 0.04750 -1.77648 -1.13937 -0.01211 -1.15149 2.14045 5.44058 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7055,-1.1232,1.5838;-2.3141,-1.7956,1.2615;-1.8864,-.341,1.0275;1.3109,1.1037,.9498;-1.3109,.6213,-.8928;2.6955,-3.7286,1.6273;-3.3671,2.9825,-1.188;-4.2514,2.9161,-.8133;2.0062,.416,.5979;1.5036,-.4949,.5775;-3.0173,3.8017,-.823;2.1765,.6567,-.3805;-1.7597,1.0515,-.1414;-2.3737,1.7198,-.5202;.2258,2.0225,1.3651;-.0127,1.7818,2.2677;1.7898,-3.9485,1.3846;1.8845,-4.5297,.6224;.6717,-1.7031,.43;-.1764,-1.5573,.9157;1.0774,-2.5322,.7837;-.1868,-.4013,-1.9828;.0846,-1.0488,-1.3094;-.5643,-.9183,-2.702;2.2138,.954,-1.902;1.3812,.5009,-2.1493;2.9147,.4251,-2.299;-.543,1.7285,.8109; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 597.7013781888 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 2.542e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.028 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7055,-1.1232,1.5838;-2.3141,-1.7956,1.2615;-1.8864,-.341,1.0275;1.3109,1.1037,.9498;-1.3109,.6213,-.8928;2.6955,-3.7286,1.6273;-3.3671,2.9825,-1.188;-4.2514,2.9161,-.8133;2.0062,.416,.5979;1.5036,-.4949,.5775;-3.0173,3.8017,-.823;2.1765,.6567,-.3805;-1.7597,1.0515,-.1414;-2.3737,1.7198,-.5202;.2258,2.0225,1.3651;-.0127,1.7818,2.2677;1.7898,-3.9485,1.3846;1.8845,-4.5297,.6224;.6717,-1.7031,.43;-.1764,-1.5573,.9157;1.0774,-2.5322,.7837;-.1868,-.4013,-1.9828;.0846,-1.0488,-1.3094;-.5643,-.9183,-2.702;2.2138,.954,-1.902;1.3812,.5009,-2.1493;2.9147,.4251,-2.299;-.543,1.7285,.8109; 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 2010 GEPOL Volume 1057.1041 GEPOL Surface-area 857.1297 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -687.03874980 597.70137819 -1284.74012798 -2124.15428000 839.41415202 -0.14154062 -1369.65742153 682.61867173 2.00647518 44.999871839409 44.999871839409 89.999743678819 -45.133843571266 -4.025459571904 -49.159303143170 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4422 -530.6905 -530.6645 -530.6399 -530.5959 -530.5827 -530.3963 -530.2883 -530.2733 -31.9382 -30.7634 -30.7199 -30.6950 -30.5165 -30.4230 -30.3069 -29.9541 -29.8197 -17.0686 -17.0488 -16.7179 -16.4064 -16.3260 -16.2460 -16.2277 -16.1696 -16.0941 -15.8532 -13.8014 -13.4541 -12.9984 -12.7722 -12.6176 -12.5667 -12.3604 -11.9996 -11.6587 -10.6644 -10.5100 -10.4694 -10.4122 -10.4028 -10.3833 -10.2107 -10.1456 2.7911 3.7294 3.8968 4.2036 4.6248 4.9755 6.0250 6.1802 6.1914 6.2899 7.2087 7.6865 8.3841 8.6694 8.9441 9.3411 9.7210 9.9568 10.2483 20.8993 21.2142 21.6868 22.7644 23.0023 23.1558 23.2384 23.7004 23.8893 24.0369 24.9619 25.4456 25.5032 25.7937 26.0434 26.2673 26.5186 26.6265 26.9999 27.3369 27.7556 28.2140 28.5442 28.7189 29.0132 29.7826 30.0487 30.7163 30.9660 31.3086 31.4987 31.5472 31.9604 32.2456 32.3611 32.7079 32.9790 33.3365 33.8634 34.5683 35.9221 36.9059 37.3330 38.0580 38.6290 38.9104 46.2368 46.7320 46.7434 47.0553 47.6447 47.7515 47.8299 47.9653 48.0246 48.0525 48.1238 48.1744 48.2537 48.3119 48.3462 48.3620 48.5034 48.5406 48.6632 48.7517 48.8007 48.8636 48.9479 49.2322 49.3987 49.8678 51.2646 51.5400 52.5401 53.2952 53.3748 53.4658 53.7724 54.3633 55.4464 64.9849 65.0437 66.6996 67.7603 68.0596 68.6375 70.5883 71.8116 72.3729 72.4550 72.5065 72.9218 73.4334 73.5039 75.2769 75.2899 76.2886 77.9905 78.8227 686.5892 687.7013 689.5348 690.8735 691.9217 693.8017 695.9892 696.3153 698.4519 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.902811 0.464430 0.466654 0.503583 0.465677 0.475272 -0.867434 0.473596 -0.902710 0.506764 0.473242 0.498944 -0.930178 0.473525 -0.904136 0.474334 -0.864734 0.475374 -0.943250 0.471948 0.480385 -0.876098 0.472768 0.478515 -0.891659 0.473388 0.475564 0.479045 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9028 0.5356 0.5333 0.4964 0.5343 0.5247 8.8674 0.5264 8.9027 0.4932 0.5268 0.5011 8.9302 0.5265 8.9041 0.5257 8.8647 0.5246 8.9432 0.5281 0.5196 8.8761 0.5272 0.5215 8.8917 0.5266 0.5244 0.5210 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9028 0.4644 0.4667 0.5036 0.4657 0.4753 -0.8674 0.4736 -0.9027 0.5068 0.4732 0.4989 -0.9302 0.4735 -0.9041 0.4743 -0.8647 0.4754 -0.9432 0.4719 0.4804 -0.8761 0.4728 0.4785 -0.8917 0.4734 0.4756 0.4790 1.6474 0.7690 0.8015 0.7714 0.8009 0.7585 1.6881 0.7600 1.6846 0.7678 0.7603 0.7794 1.6604 0.8029 1.6666 0.7601 1.6959 0.7582 1.6492 0.8031 0.7971 1.7162 0.7885 0.7570 1.6800 0.7956 0.7593 0.7960 1.6474 0.7690 0.8015 0.7714 0.8009 0.7585 1.6881 0.7600 1.6846 0.7678 0.7603 0.7794 1.6604 0.8029 1.6666 0.7601 1.6959 0.7582 1.6492 0.8031 0.7971 1.7162 0.7885 0.7570 1.6800 0.7956 0.7593 0.7960 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7701 0.6805 0.1689 0.1186 0.5308 0.2418 0.6790 0.1189 0.7596 0.7615 0.7615 0.1534 0.5291 0.5606 0.2354 0.2207 0.6469 0.1648 0.7597 0.6281 0.7594 0.1645 0.6311 0.6297 0.6865 0.7558 0.1251 0.6695 0.7595 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010190661 -686.971829324720 -0.98064 0.66372 -0.31692 -1.83591 0.04432 -1.79159 -1.12206 -0.01031 -1.13237 2.14301 5.44709 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7026,-1.1165,1.5864;-2.312,-1.7879,1.263;-1.8813,-.3347,1.0299;1.3068,1.0988,.9558;-1.3064,.6253,-.8956;2.6972,-3.7246,1.6214;-3.3703,2.9758,-1.1866;-4.2503,2.9024,-.8045;2.0002,.4126,.6;1.4982,-.4993,.5731;-3.0223,3.7954,-.8205;2.1715,.6585,-.3766;-1.7543,1.0562,-.1439;-2.3706,1.7227,-.5231;.2267,2.0294,1.3649;-.0166,1.7941,2.2676;1.7927,-3.949,1.3794;1.8903,-4.5384,.625;.666,-1.7046,.4232;-.1801,-1.5572,.9129;1.0735,-2.5327,.7755;-.1855,-.3982,-1.9849;.0856,-1.0459,-1.3115;-.5617,-.9147,-2.7051;2.2153,.949,-1.9004;1.3827,.4951,-2.1461;2.9155,.4115,-2.2866;-.5411,1.7364,.8086; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 597.9282866227 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 2.538e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.070 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7026,-1.1165,1.5864;-2.312,-1.7879,1.263;-1.8813,-.3347,1.0299;1.3068,1.0988,.9558;-1.3064,.6253,-.8956;2.6972,-3.7246,1.6214;-3.3703,2.9758,-1.1866;-4.2503,2.9024,-.8045;2.0002,.4126,.6;1.4982,-.4993,.5731;-3.0223,3.7954,-.8205;2.1715,.6585,-.3766;-1.7543,1.0562,-.1439;-2.3706,1.7227,-.5231;.2267,2.0294,1.3649;-.0166,1.7941,2.2676;1.7927,-3.949,1.3794;1.8903,-4.5384,.625;.666,-1.7046,.4232;-.1801,-1.5572,.9129;1.0735,-2.5327,.7755;-.1855,-.3982,-1.9849;.0856,-1.0459,-1.3115;-.5617,-.9147,-2.7051;2.2153,.949,-1.9004;1.3827,.4951,-2.1461;2.9155,.4115,-2.2866;-.5411,1.7364,.8086; 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 2007 GEPOL Volume 1056.6592 GEPOL Surface-area 856.4536 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03886933 597.92828662 -1284.96715595 -2124.58685864 839.61970269 -0.14175066 -1369.66334192 682.62447259 2.00646680 44.999879932337 44.999879932337 89.999759864674 -45.134621543849 -4.025616751984 -49.160238295832 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4448 -530.6919 -530.6583 -530.6343 -530.6007 -530.5746 -530.4072 -530.2934 -530.2638 -31.9417 -30.7670 -30.7219 -30.6967 -30.5196 -30.4268 -30.3095 -29.9552 -29.8196 -17.0743 -17.0502 -16.7213 -16.4032 -16.3288 -16.2464 -16.2308 -16.1741 -16.0941 -15.8569 -13.7974 -13.4573 -12.9991 -12.7767 -12.6153 -12.5707 -12.3666 -12.0005 -11.6590 -10.6629 -10.5109 -10.4710 -10.4156 -10.4043 -10.3822 -10.2061 -10.1496 2.7946 3.7324 3.9016 4.2055 4.6281 4.9760 6.0278 6.1873 6.1933 6.2967 7.2099 7.7005 8.3973 8.6761 8.9563 9.3567 9.7193 9.9480 10.2504 20.9081 21.2059 21.6878 22.7590 23.0046 23.1578 23.2370 23.7085 23.8828 24.0303 24.9533 25.4541 25.5040 25.7876 26.0482 26.2723 26.5198 26.6224 27.0075 27.3396 27.7618 28.2132 28.5443 28.7249 29.0066 29.7980 30.0658 30.7359 30.9923 31.3190 31.4844 31.5582 31.9688 32.2470 32.3765 32.7080 32.9729 33.3362 33.8721 34.5904 35.9276 36.9222 37.3279 38.0753 38.6333 38.9190 46.2355 46.7342 46.7414 47.0594 47.6463 47.7490 47.8272 47.9632 48.0232 48.0511 48.1204 48.1747 48.2571 48.3094 48.3423 48.3585 48.5032 48.5465 48.6603 48.7572 48.7987 48.8627 48.9466 49.2303 49.4048 49.8653 51.2472 51.5484 52.5427 53.2885 53.3701 53.4659 53.7710 54.3612 55.4486 65.0082 65.0458 66.7490 67.7819 68.0522 68.6597 70.6357 71.8004 72.3982 72.4738 72.5255 72.9130 73.4455 73.5137 75.3037 75.3251 76.2640 77.9922 78.8248 686.5959 687.7087 689.5387 690.9071 691.9269 693.8355 696.0092 696.3224 698.4512 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.902552 0.464546 0.466630 0.503447 0.465620 0.475129 -0.867195 0.473719 -0.902720 0.506995 0.473396 0.498794 -0.930692 0.473544 -0.904299 0.474152 -0.864931 0.475249 -0.942838 0.472235 0.480527 -0.876258 0.473137 0.478594 -0.891824 0.473335 0.475341 0.478919 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9026 0.5355 0.5334 0.4966 0.5344 0.5249 8.8672 0.5263 8.9027 0.4930 0.5266 0.5012 8.9307 0.5265 8.9043 0.5258 8.8649 0.5248 8.9428 0.5278 0.5195 8.8763 0.5269 0.5214 8.8918 0.5267 0.5247 0.5211 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9026 0.4645 0.4666 0.5034 0.4656 0.4751 -0.8672 0.4737 -0.9027 0.5070 0.4734 0.4988 -0.9307 0.4735 -0.9043 0.4742 -0.8649 0.4752 -0.9428 0.4722 0.4805 -0.8763 0.4731 0.4786 -0.8918 0.4733 0.4753 0.4789 1.6479 0.7689 0.8016 0.7719 0.8009 0.7586 1.6887 0.7599 1.6843 0.7675 0.7602 0.7795 1.6596 0.8029 1.6664 0.7603 1.6954 0.7583 1.6501 0.8028 0.7970 1.7164 0.7882 0.7569 1.6798 0.7957 0.7595 0.7961 1.6479 0.7689 0.8016 0.7719 0.8009 0.7586 1.6887 0.7599 1.6843 0.7675 0.7602 0.7795 1.6596 0.8029 1.6664 0.7603 1.6954 0.7583 1.6501 0.8028 0.7970 1.7164 0.7882 0.7569 1.6798 0.7957 0.7595 0.7961 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7700 0.6807 0.1694 0.1185 0.5313 0.2416 0.6789 0.1191 0.7598 0.7614 0.7613 0.1542 0.5281 0.5607 0.2360 0.2208 0.6461 0.1650 0.7599 0.6281 0.7596 0.1638 0.6303 0.6303 0.6856 0.7557 0.1259 0.6689 0.7597 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010200556 -686.971862315494 -0.97996 0.65553 -0.32443 -1.84742 0.03979 -1.80763 -1.09884 -0.00865 -1.10749 2.14460 5.45115 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.698,-1.1082,1.5884;-2.3113,-1.7766,1.2662;-1.8753,-.3256,1.0327;1.3056,1.104,.9532;-1.2987,.6309,-.8989;2.7005,-3.7206,1.6139;-3.3754,2.9663,-1.1839;-4.2518,2.885,-.7945;1.9931,.4085,.6063;1.4843,-.5006,.5815;-3.0297,3.7865,-.8171;2.172,.6457,-.3708;-1.7471,1.0618,-.1474;-2.3666,1.7255,-.5272;.2263,2.0394,1.3652;-.0185,1.8065,2.2681;1.7966,-3.9486,1.3733;1.8955,-4.545,.6244;.6596,-1.7058,.4151;-.1864,-1.5604,.906;1.0694,-2.5336,.7646;-.1821,-.3949,-1.988;.085,-1.0439,-1.3137;-.5579,-.9098,-2.7096;2.2191,.9405,-1.8948;1.3835,.4921,-2.1425;2.9156,.3952,-2.2771;-.5404,1.7454,.808; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 598.1936148128 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 2.539e-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 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.698,-1.1082,1.5884;-2.3113,-1.7766,1.2662;-1.8753,-.3256,1.0327;1.3056,1.104,.9532;-1.2987,.6309,-.8989;2.7005,-3.7206,1.6139;-3.3754,2.9663,-1.1839;-4.2518,2.885,-.7945;1.9931,.4085,.6063;1.4843,-.5006,.5815;-3.0297,3.7865,-.8171;2.172,.6457,-.3708;-1.7471,1.0618,-.1474;-2.3666,1.7255,-.5272;.2263,2.0394,1.3652;-.0185,1.8065,2.2681;1.7966,-3.9486,1.3733;1.8955,-4.545,.6244;.6596,-1.7058,.4151;-.1864,-1.5604,.906;1.0694,-2.5336,.7646;-.1821,-.3949,-1.988;.085,-1.0439,-1.3137;-.5579,-.9098,-2.7096;2.2191,.9405,-1.8948;1.3835,.4921,-2.1425;2.9156,.3952,-2.2771;-.5404,1.7454,.808; 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 2011 GEPOL Volume 1056.3778 GEPOL Surface-area 856.0023 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03900646 598.19361481 -1285.23262128 -2125.10694715 839.87432587 -0.14183466 -1369.66369709 682.62469062 2.00646668 44.999890236536 44.999890236536 89.999780473071 -45.134656523592 -4.025754736084 -49.160411259676 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4448 -530.6928 -530.6533 -530.6304 -530.6077 -530.5663 -530.4183 -530.2989 -530.2564 -31.9420 -30.7682 -30.7193 -30.6958 -30.5188 -30.4279 -30.3090 -29.9567 -29.8178 -17.0821 -17.0434 -16.7248 -16.3983 -16.3323 -16.2409 -16.2325 -16.1759 -16.0925 -15.8603 -13.7925 -13.4614 -12.9985 -12.7795 -12.6139 -12.5730 -12.3678 -11.9998 -11.6577 -10.6611 -10.5093 -10.4708 -10.4213 -10.4029 -10.3798 -10.2030 -10.1526 2.7981 3.7323 3.9033 4.2062 4.6310 4.9765 6.0308 6.1893 6.1898 6.3041 7.2092 7.7137 8.4081 8.6780 8.9708 9.3755 9.7184 9.9432 10.2480 20.9228 21.1906 21.7051 22.7544 23.0089 23.1573 23.2331 23.7042 23.8718 24.0249 24.9475 25.4550 25.4982 25.7800 26.0494 26.2774 26.5199 26.6143 27.0074 27.3403 27.7608 28.2102 28.5167 28.7370 29.0143 29.8146 30.0882 30.7563 31.0221 31.3257 31.4800 31.5607 31.9700 32.2469 32.3972 32.7057 32.9568 33.3489 33.8689 34.6016 35.9550 36.9329 37.3257 38.0975 38.6263 38.9252 46.2271 46.7276 46.7572 47.0605 47.6569 47.7492 47.8306 47.9632 48.0248 48.0517 48.1201 48.1706 48.2611 48.3074 48.3400 48.3630 48.5033 48.5537 48.6699 48.7556 48.8009 48.8679 48.9475 49.2275 49.4075 49.8620 51.2083 51.5528 52.5540 53.2811 53.3655 53.4649 53.7630 54.3537 55.4370 65.0131 65.0340 66.7936 67.8087 68.0513 68.6686 70.6891 71.8016 72.3966 72.4705 72.5207 72.8908 73.4651 73.5277 75.3313 75.3836 76.2496 77.9620 78.8054 686.5998 687.7132 689.5414 690.9404 691.9315 693.8622 696.0289 696.3243 698.4564 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.902299 0.464680 0.466684 0.503277 0.465553 0.474949 -0.866915 0.473970 -0.902596 0.506992 0.473595 0.498573 -0.931393 0.473711 -0.904706 0.473889 -0.865115 0.475148 -0.942151 0.472682 0.480641 -0.876513 0.473498 0.478691 -0.892218 0.473422 0.475054 0.478895 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9023 0.5353 0.5333 0.4967 0.5344 0.5251 8.8669 0.5260 8.9026 0.4930 0.5264 0.5014 8.9314 0.5263 8.9047 0.5261 8.8651 0.5249 8.9422 0.5273 0.5194 8.8765 0.5265 0.5213 8.8922 0.5266 0.5249 0.5211 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9023 0.4647 0.4667 0.5033 0.4656 0.4749 -0.8669 0.4740 -0.9026 0.5070 0.4736 0.4986 -0.9314 0.4737 -0.9047 0.4739 -0.8651 0.4751 -0.9422 0.4727 0.4806 -0.8765 0.4735 0.4787 -0.8922 0.4734 0.4751 0.4789 1.6486 0.7688 0.8016 0.7723 0.8010 0.7588 1.6896 0.7597 1.6842 0.7673 0.7600 0.7799 1.6587 0.8027 1.6657 0.7605 1.6949 0.7584 1.6516 0.8023 0.7970 1.7166 0.7879 0.7569 1.6794 0.7958 0.7597 0.7961 1.6486 0.7688 0.8016 0.7723 0.8010 0.7588 1.6896 0.7597 1.6842 0.7673 0.7600 0.7799 1.6587 0.8027 1.6657 0.7605 1.6949 0.7584 1.6516 0.8023 0.7970 1.7166 0.7879 0.7569 1.6794 0.7958 0.7597 0.7961 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7698 0.6806 0.1702 0.1185 0.5324 0.2410 0.6789 0.1192 0.7600 0.7611 0.7611 0.1554 0.5267 0.5610 0.2373 0.2209 0.6448 0.1651 0.7601 0.6279 0.7597 0.1631 0.6291 0.6309 0.6846 0.7556 0.1269 0.6680 0.7600 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010211208 -686.971889294596 -0.99020 0.64438 -0.34583 -1.85794 0.03367 -1.82428 -1.08874 -0.00760 -1.09633 2.15628 5.48083 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6951,-1.0999,1.5893;-2.315,-1.7623,1.2678;-1.867,-.3147,1.0344;1.3034,1.1025,.9584;-1.2891,.6369,-.9016;2.7049,-3.7122,1.6018;-3.3843,2.9558,-1.1817;-4.2542,2.86,-.7782;1.9867,.4031,.6139;1.4742,-.5051,.5834;-3.0424,3.7768,-.8128;2.1713,.6405,-.3619;-1.7383,1.0687,-.1511;-2.3629,1.7276,-.5324;.2279,2.0512,1.3638;-.0205,1.8256,2.2675;1.801,-3.9447,1.3647;1.8998,-4.5534,.6244;.6505,-1.7062,.4071;-.1919,-1.5603,.9044;1.0619,-2.5356,.7504;-.1761,-.3918,-1.992;.0817,-1.0436,-1.3161;-.5518,-.9027,-2.7165;2.2292,.9275,-1.8886;1.385,.4939,-2.1378;2.9167,.3661,-2.2654;-.5383,1.7562,.8063; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 598.4074084858 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 2.539e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.114 sec Total time needed 0.147 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6951,-1.0999,1.5893;-2.315,-1.7623,1.2678;-1.867,-.3147,1.0344;1.3034,1.1025,.9584;-1.2891,.6369,-.9016;2.7049,-3.7122,1.6018;-3.3843,2.9558,-1.1817;-4.2542,2.86,-.7782;1.9867,.4031,.6139;1.4742,-.5051,.5834;-3.0424,3.7768,-.8128;2.1713,.6405,-.3619;-1.7383,1.0687,-.1511;-2.3629,1.7276,-.5324;.2279,2.0512,1.3638;-.0205,1.8256,2.2675;1.801,-3.9447,1.3647;1.8998,-4.5534,.6244;.6505,-1.7062,.4071;-.1919,-1.5603,.9044;1.0619,-2.5356,.7504;-.1761,-.3918,-1.992;.0817,-1.0436,-1.3161;-.5518,-.9027,-2.7165;2.2292,.9275,-1.8886;1.385,.4939,-2.1378;2.9167,.3661,-2.2654;-.5383,1.7562,.8063; 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 2011 GEPOL Volume 1056.0067 GEPOL Surface-area 855.3955 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03915125 598.40740849 -1285.44655974 -2125.52904451 840.08248477 -0.14187777 -1369.65563188 682.61648063 2.00647900 44.999901763333 44.999901763333 89.999803526666 -45.133528404155 -4.025802666606 -49.159331070761 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4480 -530.6919 -530.6544 -530.6263 -530.6201 -530.5587 -530.4280 -530.3057 -530.2534 -31.9417 -30.7663 -30.7128 -30.6898 -30.5136 -30.4250 -30.3025 -29.9561 -29.8143 -17.0902 -17.0351 -16.7250 -16.3911 -16.3337 -16.2324 -16.2280 -16.1756 -16.0920 -15.8603 -13.7889 -13.4639 -12.9994 -12.7836 -12.6112 -12.5731 -12.3645 -11.9971 -11.6568 -10.6582 -10.5065 -10.4703 -10.4288 -10.3979 -10.3761 -10.2016 -10.1525 2.7995 3.7266 3.8998 4.2055 4.6317 4.9741 6.0328 6.1792 6.1858 6.3076 7.2032 7.7223 8.4160 8.6785 8.9822 9.3863 9.7180 9.9306 10.2444 20.9300 21.1785 21.7124 22.7504 23.0101 23.1530 23.2290 23.7100 23.8671 24.0135 24.9302 25.4534 25.4902 25.7619 26.0447 26.2800 26.5178 26.5961 26.9855 27.3331 27.7711 28.2066 28.5045 28.7265 29.0177 29.8261 30.1018 30.7673 31.0470 31.3319 31.4769 31.5713 31.9833 32.2326 32.4187 32.6920 32.9385 33.3479 33.8690 34.6254 35.9579 36.9509 37.3046 38.1213 38.6139 38.9111 46.2227 46.7275 46.7656 47.0567 47.6702 47.7498 47.8347 47.9689 48.0274 48.0556 48.1191 48.1720 48.2639 48.3081 48.3405 48.3650 48.5012 48.5586 48.6726 48.7606 48.8017 48.8668 48.9479 49.2231 49.4098 49.8611 51.1915 51.5571 52.5552 53.2744 53.3477 53.4642 53.7649 54.3541 55.4273 64.9960 65.0019 66.8085 67.8015 68.0488 68.6905 70.7183 71.7992 72.3682 72.4393 72.5030 72.8888 73.4755 73.5408 75.3507 75.4047 76.2411 77.9268 78.7899 686.5977 687.7110 689.5350 690.9571 691.9402 693.8695 696.0427 696.3325 698.4558 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.902216 0.464817 0.466718 0.503020 0.465498 0.474888 -0.866710 0.474194 -0.902497 0.507083 0.473795 0.498444 -0.931749 0.473809 -0.905082 0.473603 -0.865339 0.475154 -0.941711 0.473239 0.480842 -0.876866 0.473790 0.478715 -0.892673 0.473562 0.474804 0.478870 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9022 0.5352 0.5333 0.4970 0.5345 0.5251 8.8667 0.5258 8.9025 0.4929 0.5262 0.5016 8.9317 0.5262 8.9051 0.5264 8.8653 0.5248 8.9417 0.5268 0.5192 8.8769 0.5262 0.5213 8.8927 0.5264 0.5252 0.5211 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9022 0.4648 0.4667 0.5030 0.4655 0.4749 -0.8667 0.4742 -0.9025 0.5071 0.4738 0.4984 -0.9317 0.4738 -0.9051 0.4736 -0.8653 0.4752 -0.9417 0.4732 0.4808 -0.8769 0.4738 0.4787 -0.8927 0.4736 0.4748 0.4789 1.6490 0.7686 0.8016 0.7729 0.8011 0.7588 1.6902 0.7595 1.6841 0.7670 0.7598 0.7800 1.6582 0.8026 1.6652 0.7608 1.6944 0.7584 1.6528 0.8017 0.7969 1.7165 0.7877 0.7569 1.6789 0.7958 0.7599 0.7961 1.6490 0.7686 0.8016 0.7729 0.8011 0.7588 1.6902 0.7595 1.6841 0.7670 0.7598 0.7800 1.6582 0.8026 1.6652 0.7608 1.6944 0.7584 1.6528 0.8017 0.7969 1.7165 0.7877 0.7569 1.6789 0.7958 0.7599 0.7961 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7697 0.6803 0.1710 0.1188 0.5334 0.2404 0.6789 0.1192 0.7600 0.7609 0.7608 0.1564 0.5252 0.5614 0.2386 0.2208 0.6437 0.1652 0.7604 0.6278 0.7597 0.1627 0.6277 0.6311 0.6835 0.7555 0.1276 0.6671 0.7601 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010221424 -686.971912087018 -1.01428 0.63417 -0.38011 -1.86982 0.02521 -1.84460 -1.06597 -0.00435 -1.07032 2.16625 5.50617 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6969,-1.1002,1.588;-2.3181,-1.762,1.268;-1.8677,-.3154,1.0318;1.3048,1.1011,.9597;-1.29,.6366,-.9007;2.7042,-3.711,1.5995;-3.3862,2.956,-1.1814;-4.2556,2.8589,-.7781;1.9888,.4031,.6138;1.4768,-.5052,.5821;-3.0458,3.7777,-.8129;2.1726,.642,-.3619;-1.7385,1.0683,-.1498;-2.3641,1.7266,-.5303;.2297,2.0507,1.3627;-.0193,1.826,2.2665;1.7998,-3.9434,1.3639;1.8974,-4.5499,.622;.6508,-1.7055,.4093;-.1924,-1.56,.9054;1.0622,-2.5347,.7538;-.1764,-.3921,-1.9913;.0816,-1.0445,-1.3163;-.5514,-.9023,-2.7167;2.2311,.9263,-1.8886;1.3878,.4908,-2.136;2.919,.3664,-2.2659;-.5367,1.7559,.8052; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 598.3861177119 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 2.538e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.025 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6969,-1.1002,1.588;-2.3181,-1.762,1.268;-1.8677,-.3154,1.0318;1.3048,1.1011,.9597;-1.29,.6366,-.9007;2.7042,-3.711,1.5995;-3.3862,2.956,-1.1814;-4.2556,2.8589,-.7781;1.9888,.4031,.6138;1.4768,-.5052,.5821;-3.0458,3.7777,-.8129;2.1726,.642,-.3619;-1.7385,1.0683,-.1498;-2.3641,1.7266,-.5303;.2297,2.0507,1.3627;-.0193,1.826,2.2665;1.7998,-3.9434,1.3639;1.8974,-4.5499,.622;.6508,-1.7055,.4093;-.1924,-1.56,.9054;1.0622,-2.5347,.7538;-.1764,-.3921,-1.9913;.0816,-1.0445,-1.3163;-.5514,-.9023,-2.7167;2.2311,.9263,-1.8886;1.3878,.4908,-2.136;2.919,.3664,-2.2659;-.5367,1.7559,.8052; 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 2011 GEPOL Volume 1055.9024 GEPOL Surface-area 855.3067 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03913506 598.38611771 -1285.42525277 -2125.48458754 840.05933477 -0.14187694 -1369.65561406 682.61647900 2.00647898 44.999901001967 44.999901001967 89.999802003934 -45.133680366129 -4.025817860636 -49.159498226765 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4487 -530.6915 -530.6538 -530.6277 -530.6127 -530.5516 -530.4230 -530.2979 -530.2613 -31.9418 -30.7668 -30.7149 -30.6914 -30.5135 -30.4236 -30.3036 -29.9549 -29.8151 -17.0877 -17.0368 -16.7264 -16.3932 -16.3332 -16.2350 -16.2269 -16.1761 -16.0933 -15.8589 -13.7902 -13.4629 -13.0003 -12.7821 -12.6104 -12.5721 -12.3653 -11.9967 -11.6565 -10.6581 -10.5061 -10.4707 -10.4251 -10.3997 -10.3755 -10.2031 -10.1509 2.8000 3.7279 3.9009 4.2075 4.6319 4.9746 6.0347 6.1824 6.1861 6.3065 7.2030 7.7232 8.4200 8.6817 8.9801 9.3829 9.7225 9.9316 10.2477 20.9299 21.1782 21.7099 22.7484 23.0078 23.1542 23.2300 23.7137 23.8703 24.0115 24.9319 25.4536 25.4942 25.7652 26.0496 26.2797 26.5170 26.5974 26.9857 27.3352 27.7722 28.2073 28.5140 28.7227 29.0166 29.8271 30.1052 30.7639 31.0423 31.3314 31.4815 31.5757 31.9912 32.2335 32.4149 32.6919 32.9446 33.3450 33.8717 34.6173 35.9553 36.9480 37.3044 38.1177 38.6171 38.9096 46.2247 46.7295 46.7631 47.0585 47.6671 47.7503 47.8341 47.9680 48.0286 48.0547 48.1194 48.1733 48.2627 48.3079 48.3406 48.3637 48.5027 48.5553 48.6682 48.7620 48.8004 48.8665 48.9482 49.2254 49.4078 49.8647 51.2033 51.5549 52.5498 53.2740 53.3488 53.4639 53.7668 54.3533 55.4256 65.0007 65.0065 66.8016 67.8147 68.0685 68.6932 70.7009 71.8085 72.3769 72.4468 72.5125 72.9018 73.4786 73.5478 75.3460 75.3908 76.2552 77.9354 78.7996 686.5986 687.7152 689.5395 690.9552 691.9496 693.8744 696.0449 696.3357 698.4583 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.902312 0.464752 0.466720 0.503009 0.465583 0.474934 -0.866707 0.474093 -0.902555 0.507065 0.473755 0.498468 -0.931537 0.473832 -0.904953 0.473567 -0.865162 0.475143 -0.941967 0.473162 0.480843 -0.876827 0.473774 0.478711 -0.892575 0.473560 0.474776 0.478851 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9023 0.5352 0.5333 0.4970 0.5344 0.5251 8.8667 0.5259 8.9026 0.4929 0.5262 0.5015 8.9315 0.5262 8.9050 0.5264 8.8652 0.5249 8.9420 0.5268 0.5192 8.8768 0.5262 0.5213 8.8926 0.5264 0.5252 0.5211 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9023 0.4648 0.4667 0.5030 0.4656 0.4749 -0.8667 0.4741 -0.9026 0.5071 0.4738 0.4985 -0.9315 0.4738 -0.9050 0.4736 -0.8652 0.4751 -0.9420 0.4732 0.4808 -0.8768 0.4738 0.4787 -0.8926 0.4736 0.4748 0.4789 1.6488 0.7687 0.8017 0.7729 0.8010 0.7588 1.6901 0.7596 1.6841 0.7671 0.7598 0.7800 1.6586 0.8026 1.6654 0.7608 1.6948 0.7585 1.6523 0.8018 0.7968 1.7165 0.7877 0.7569 1.6790 0.7958 0.7599 0.7961 1.6488 0.7687 0.8017 0.7729 0.8010 0.7588 1.6901 0.7596 1.6841 0.7671 0.7598 0.7800 1.6586 0.8026 1.6654 0.7608 1.6948 0.7585 1.6523 0.8018 0.7968 1.7165 0.7877 0.7569 1.6790 0.7958 0.7599 0.7961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7697 0.6800 0.1710 0.1191 0.5334 0.2405 0.6788 0.1191 0.7599 0.7610 0.7609 0.1562 0.5253 0.5613 0.2385 0.2208 0.6439 0.1651 0.7604 0.6278 0.7597 0.1630 0.6278 0.6308 0.6837 0.7555 0.1276 0.6672 0.7602 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010219613 -686.971910923219 -1.01602 0.63589 -0.38013 -1.86830 0.02576 -1.84254 -1.06851 -0.00524 -1.07375 2.16619 5.50602 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7027,-1.0925,1.5838;-2.3298,-1.75,1.2661;-1.8678,-.307,1.026;1.3098,1.0978,.9649;-1.2864,.64,-.8995;2.7028,-3.6959,1.5801;-3.4032,2.9457,-1.177;-4.264,2.8332,-.7615;1.9915,.3982,.6194;1.4751,-.5082,.5827;-3.0701,3.7707,-.8086;2.1797,.6378,-.3555;-1.7326,1.0724,-.1479;-2.3647,1.7252,-.5268;.2386,2.0588,1.3571;-.0158,1.8418,2.2613;1.7983,-3.9342,1.3509;1.8947,-4.5475,.6152;.6432,-1.7022,.4098;-.2,-1.5584,.9073;1.0568,-2.5319,.7523;-.1732,-.3883,-1.9929;.0821,-1.0428,-1.319;-.5454,-.8954,-2.7218;2.247,.9103,-1.8838;1.4013,.4792,-2.1278;2.9298,.3391,-2.2521;-.5274,1.7646,.7987; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 598.5347730097 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 2.533e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7027,-1.0925,1.5838;-2.3298,-1.75,1.2661;-1.8678,-.307,1.026;1.3098,1.0978,.9649;-1.2864,.64,-.8995;2.7028,-3.6959,1.5801;-3.4032,2.9457,-1.177;-4.264,2.8332,-.7615;1.9915,.3982,.6194;1.4751,-.5082,.5827;-3.0701,3.7707,-.8086;2.1797,.6378,-.3555;-1.7326,1.0724,-.1479;-2.3647,1.7252,-.5268;.2386,2.0588,1.3571;-.0158,1.8418,2.2613;1.7983,-3.9342,1.3509;1.8947,-4.5475,.6152;.6432,-1.7022,.4098;-.2,-1.5584,.9073;1.0568,-2.5319,.7523;-.1732,-.3883,-1.9929;.0821,-1.0428,-1.319;-.5454,-.8954,-2.7218;2.247,.9103,-1.8838;1.4013,.4792,-2.1278;2.9298,.3391,-2.2521;-.5274,1.7646,.7987; 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 2011 GEPOL Volume 1055.1855 GEPOL Surface-area 854.4536 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.03923828 598.53477301 -1285.57401129 -2125.77151879 840.19750750 -0.14199777 -1369.66047440 682.62123612 2.00647211 44.999909509840 44.999909509840 89.999819019679 -45.134331250899 -4.025990052558 -49.160321303457 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4468 -530.6911 -530.6562 -530.6220 -530.6120 -530.5542 -530.4174 -530.2936 -530.2675 -31.9402 -30.7705 -30.7221 -30.6954 -30.5158 -30.4227 -30.3044 -29.9526 -29.8147 -17.0860 -17.0318 -16.7304 -16.3957 -16.3351 -16.2436 -16.2245 -16.1798 -16.0956 -15.8591 -13.7922 -13.4628 -13.0051 -12.7835 -12.6113 -12.5734 -12.3701 -11.9928 -11.6567 -10.6561 -10.5074 -10.4737 -10.4192 -10.4024 -10.3752 -10.2073 -10.1470 2.8041 3.7306 3.9047 4.2137 4.6327 4.9731 6.0436 6.1879 6.1884 6.3074 7.2022 7.7346 8.4378 8.6991 8.9765 9.3825 9.7393 9.9267 10.2565 20.9345 21.1663 21.7122 22.7402 22.9996 23.1555 23.2288 23.7197 23.8774 23.9939 24.9222 25.4504 25.5056 25.7634 26.0613 26.2813 26.5128 26.5899 26.9785 27.3343 27.7762 28.2083 28.5298 28.7128 29.0171 29.8577 30.1306 30.7689 31.0409 31.3258 31.4853 31.5946 32.0202 32.2253 32.4313 32.6842 32.9500 33.3424 33.8749 34.6173 35.9600 36.9524 37.2797 38.1285 38.6159 38.9007 46.2246 46.7336 46.7681 47.0634 47.6658 47.7478 47.8287 47.9658 48.0304 48.0553 48.1178 48.1768 48.2573 48.3054 48.3387 48.3648 48.5043 48.5481 48.6569 48.7673 48.7944 48.8690 48.9511 49.2260 49.4056 49.8686 51.2103 51.5510 52.5353 53.2608 53.3444 53.4635 53.7694 54.3517 55.4049 65.0081 65.0155 66.8073 67.8392 68.1274 68.6911 70.6784 71.8315 72.3970 72.4609 72.5441 72.9177 73.4983 73.6078 75.3199 75.3733 76.3176 77.9288 78.8211 686.6005 687.7233 689.5578 690.9516 691.9787 693.8947 696.0682 696.3426 698.4685 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.902992 0.464576 0.466836 0.502882 0.465858 0.475164 -0.866669 0.473967 -0.902662 0.507008 0.473668 0.498421 -0.930675 0.473770 -0.905030 0.473458 -0.864875 0.475409 -0.942751 0.473202 0.481281 -0.876817 0.473769 0.478722 -0.892398 0.473260 0.474760 0.478859 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9030 0.5354 0.5332 0.4971 0.5341 0.5248 8.8667 0.5260 8.9027 0.4930 0.5263 0.5016 8.9307 0.5262 8.9050 0.5265 8.8649 0.5246 8.9428 0.5268 0.5187 8.8768 0.5262 0.5213 8.8924 0.5267 0.5252 0.5211 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9030 0.4646 0.4668 0.5029 0.4659 0.4752 -0.8667 0.4740 -0.9027 0.5070 0.4737 0.4984 -0.9307 0.4738 -0.9050 0.4735 -0.8649 0.4754 -0.9428 0.4732 0.4813 -0.8768 0.4738 0.4787 -0.8924 0.4733 0.4748 0.4789 1.6480 0.7689 0.8018 0.7732 0.8008 0.7585 1.6901 0.7596 1.6839 0.7670 0.7599 0.7799 1.6602 0.8027 1.6653 0.7609 1.6955 0.7582 1.6514 0.8017 0.7963 1.7165 0.7877 0.7569 1.6792 0.7962 0.7599 0.7960 1.6480 0.7689 0.8018 0.7732 0.8008 0.7585 1.6901 0.7596 1.6839 0.7670 0.7599 0.7799 1.6602 0.8027 1.6653 0.7609 1.6955 0.7582 1.6514 0.8017 0.7963 1.7165 0.7877 0.7569 1.6792 0.7962 0.7599 0.7960 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7699 0.6785 0.1714 0.1208 0.5340 0.2401 0.6787 0.1190 0.7597 0.7611 0.7611 0.1560 0.5243 0.5614 0.2393 0.2207 0.6442 0.1648 0.7606 0.6281 0.7595 0.1642 0.6274 0.6290 0.6836 0.7555 0.1280 0.6672 0.7602 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010223425 -686.971961891358 -1.02809 0.63756 -0.39053 -1.88086 0.01868 -1.86218 -1.05067 -0.00477 -1.05544 2.17581 5.53048 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7083,-1.0866,1.5814;-2.3381,-1.7424,1.2654;-1.8686,-.3024,1.0205;1.3149,1.0968,.9666;-1.2843,.6434,-.902;2.7031,-3.6868,1.5661;-3.415,2.9382,-1.1725;-4.2709,2.8136,-.7496;1.9945,.3945,.6233;1.4736,-.5097,.5857;-3.0898,3.7672,-.8059;2.186,.6329,-.3513;-1.7281,1.0752,-.1486;-2.3643,1.7249,-.525;.2454,2.0623,1.3536;-.0109,1.8531,2.2591;1.7975,-3.9292,1.3457;1.8893,-4.5419,.6095;.6391,-1.7,.4107;-.205,-1.5546,.9064;1.0506,-2.5317,.752;-.1697,-.386,-1.9929;.0805,-1.0419,-1.3185;-.54,-.891,-2.7242;2.2574,.8994,-1.8808;1.411,.4716,-2.1287;2.9399,.3234,-2.2425;-.5218,1.7681,.7972; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 598.5887448137 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 2.530e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.132 sec Total time needed 0.148 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7083,-1.0866,1.5814;-2.3381,-1.7424,1.2654;-1.8686,-.3024,1.0205;1.3149,1.0968,.9666;-1.2843,.6434,-.902;2.7031,-3.6868,1.5661;-3.415,2.9382,-1.1725;-4.2709,2.8136,-.7496;1.9945,.3945,.6233;1.4736,-.5097,.5857;-3.0898,3.7672,-.8059;2.186,.6329,-.3513;-1.7281,1.0752,-.1486;-2.3643,1.7249,-.525;.2454,2.0623,1.3536;-.0109,1.8531,2.2591;1.7975,-3.9292,1.3457;1.8893,-4.5419,.6095;.6391,-1.7,.4107;-.205,-1.5546,.9064;1.0506,-2.5317,.752;-.1697,-.386,-1.9929;.0805,-1.0419,-1.3185;-.54,-.891,-2.7242;2.2574,.8994,-1.8808;1.411,.4716,-2.1287;2.9399,.3234,-2.2425;-.5218,1.7681,.7972; 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 2009 GEPOL Volume 1054.8703 GEPOL Surface-area 854.0732 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.03928651 598.58874481 -1285.62803133 -2125.88289249 840.25486116 -0.14204127 -1369.66206661 682.62278010 2.00646991 44.999915269849 44.999915269849 89.999830539697 -45.134497256777 -4.026057317088 -49.160554573865 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4432 -530.6887 -530.6644 -530.6249 -530.6116 -530.5521 -530.4142 -530.2871 -530.2740 -31.9381 -30.7729 -30.7262 -30.6940 -30.5144 -30.4220 -30.3020 -29.9527 -29.8142 -17.0834 -17.0298 -16.7306 -16.3955 -16.3366 -16.2512 -16.2200 -16.1818 -16.0972 -15.8591 -13.7925 -13.4614 -13.0054 -12.7830 -12.6098 -12.5737 -12.3698 -11.9929 -11.6577 -10.6546 -10.5071 -10.4764 -10.4196 -10.4005 -10.3742 -10.2094 -10.1447 2.8068 3.7308 3.9054 4.2169 4.6310 4.9703 6.0478 6.1882 6.1887 6.3079 7.2019 7.7326 8.4436 8.7081 8.9728 9.3828 9.7449 9.9271 10.2609 20.9350 21.1693 21.7004 22.7433 22.9983 23.1538 23.2281 23.7209 23.8841 23.9845 24.9195 25.4444 25.5066 25.7618 26.0628 26.2843 26.5086 26.5857 26.9720 27.3341 27.7761 28.2093 28.5280 28.7062 29.0147 29.8695 30.1437 30.7768 31.0372 31.3303 31.4876 31.5971 32.0250 32.2110 32.4365 32.6777 32.9588 33.3447 33.8694 34.6103 35.9599 36.9409 37.2763 38.1269 38.6075 38.8945 46.2233 46.7350 46.7727 47.0651 47.6642 47.7485 47.8278 47.9655 48.0330 48.0565 48.1166 48.1779 48.2522 48.3041 48.3368 48.3662 48.5038 48.5458 48.6547 48.7667 48.7946 48.8705 48.9538 49.2286 49.4035 49.8770 51.2073 51.5484 52.5329 53.2557 53.3380 53.4641 53.7626 54.3471 55.4012 65.0028 65.0138 66.8001 67.8357 68.1705 68.6941 70.6639 71.8325 72.3951 72.4598 72.5403 72.9324 73.5013 73.6242 75.3040 75.3686 76.3398 77.9300 78.8384 686.5983 687.7246 689.5609 690.9481 692.0012 693.8778 696.0773 696.3440 698.4745 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.903370 0.464442 0.466858 0.502883 0.466030 0.475349 -0.866683 0.473942 -0.902692 0.506948 0.473647 0.498392 -0.930454 0.473724 -0.904979 0.473421 -0.864858 0.475558 -0.942818 0.473168 0.481456 -0.876806 0.473725 0.478636 -0.892446 0.473234 0.474786 0.478907 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9034 0.5356 0.5331 0.4971 0.5340 0.5247 8.8667 0.5261 8.9027 0.4931 0.5264 0.5016 8.9305 0.5263 8.9050 0.5266 8.8649 0.5244 8.9428 0.5268 0.5185 8.8768 0.5263 0.5214 8.8924 0.5268 0.5252 0.5211 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9034 0.4644 0.4669 0.5029 0.4660 0.4753 -0.8667 0.4739 -0.9027 0.5069 0.4736 0.4984 -0.9305 0.4737 -0.9050 0.4734 -0.8649 0.4756 -0.9428 0.4732 0.4815 -0.8768 0.4737 0.4786 -0.8924 0.4732 0.4748 0.4789 1.6475 0.7690 0.8018 0.7732 0.8006 0.7584 1.6901 0.7596 1.6839 0.7670 0.7599 0.7799 1.6606 0.8028 1.6653 0.7609 1.6958 0.7581 1.6514 0.8018 0.7961 1.7165 0.7877 0.7569 1.6791 0.7963 0.7599 0.7959 1.6475 0.7690 0.8018 0.7732 0.8006 0.7584 1.6901 0.7596 1.6839 0.7670 0.7599 0.7799 1.6606 0.8028 1.6653 0.7609 1.6958 0.7581 1.6514 0.8018 0.7961 1.7165 0.7877 0.7569 1.6791 0.7963 0.7599 0.7959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7700 0.6778 0.1715 0.1216 0.5343 0.2398 0.6785 0.1190 0.7595 0.7611 0.7611 0.1560 0.5239 0.5616 0.2398 0.2206 0.6443 0.1644 0.7606 0.6285 0.7593 0.1647 0.6273 0.6283 0.6836 0.7556 0.1279 0.6673 0.7602 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010223490 -686.971985569720 -1.04285 0.64019 -0.40267 -1.88011 0.01505 -1.86506 -1.05267 -0.00374 -1.05641 2.18096 5.54356 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7112,-1.088,1.5813;-2.3368,-1.7457,1.2616;-1.8733,-.303,1.0224;1.3168,1.0988,.9632;-1.2851,.6425,-.9025;2.7011,-3.69,1.5706;-3.4155,2.9384,-1.1703;-4.2745,2.8199,-.7537;1.9968,.3956,.6212;1.4756,-.5082,.5871;-3.0889,3.7668,-.8044;2.1875,.6319,-.3538;-1.73,1.0736,-.1492;-2.3643,1.7244,-.5261;.2461,2.059,1.3544;-.0079,1.8465,2.2596;1.7956,-3.9298,1.3482;1.8876,-4.539,.6086;.6406,-1.6988,.4127;-.2032,-1.5517,.9078;1.0506,-2.531,.7543;-.1698,-.3866,-1.992;.082,-1.0407,-1.3166;-.5413,-.8941,-2.7208;2.2573,.9018,-1.8825;1.4116,.4729,-2.1322;2.942,.3296,-2.2465;-.5214,1.7651,.7986; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 598.5130521700 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 2.531e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.195 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7112,-1.088,1.5813;-2.3368,-1.7457,1.2616;-1.8733,-.303,1.0224;1.3168,1.0988,.9632;-1.2851,.6425,-.9025;2.7011,-3.69,1.5706;-3.4155,2.9384,-1.1703;-4.2745,2.8199,-.7537;1.9968,.3956,.6212;1.4756,-.5082,.5871;-3.0889,3.7668,-.8044;2.1875,.6319,-.3538;-1.73,1.0736,-.1492;-2.3643,1.7244,-.5261;.2461,2.059,1.3544;-.0079,1.8465,2.2596;1.7956,-3.9298,1.3482;1.8876,-4.539,.6086;.6406,-1.6988,.4127;-.2032,-1.5517,.9078;1.0506,-2.531,.7543;-.1698,-.3866,-1.992;.082,-1.0407,-1.3166;-.5413,-.8941,-2.7208;2.2573,.9018,-1.8825;1.4116,.4729,-2.1322;2.942,.3296,-2.2465;-.5214,1.7651,.7986; 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 2010 GEPOL Volume 1055.0068 GEPOL Surface-area 854.2903 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03925533 598.51305217 -1285.55230750 -2125.73498288 840.18267538 -0.14194517 -1369.66516786 682.62591253 2.00646524 44.999912928458 44.999912928458 89.999825856916 -45.134869668229 -4.026041497615 -49.160911165844 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4417 -530.6883 -530.6628 -530.6253 -530.6115 -530.5595 -530.4175 -530.2861 -530.2680 -31.9383 -30.7729 -30.7265 -30.6952 -30.5193 -30.4235 -30.3015 -29.9552 -29.8148 -17.0810 -17.0334 -16.7298 -16.3966 -16.3379 -16.2495 -16.2270 -16.1825 -16.0967 -15.8609 -13.7939 -13.4619 -13.0030 -12.7831 -12.6120 -12.5734 -12.3686 -11.9935 -11.6567 -10.6561 -10.5089 -10.4755 -10.4220 -10.4004 -10.3773 -10.2080 -10.1430 2.8064 3.7327 3.9056 4.2163 4.6313 4.9713 6.0459 6.1884 6.1925 6.3088 7.2074 7.7246 8.4340 8.7071 8.9661 9.3868 9.7418 9.9337 10.2598 20.9283 21.1761 21.7007 22.7471 23.0007 23.1536 23.2280 23.7175 23.8866 23.9884 24.9229 25.4432 25.5046 25.7652 26.0569 26.2853 26.5115 26.5922 26.9769 27.3325 27.7736 28.2103 28.5250 28.7098 29.0150 29.8668 30.1352 30.7801 31.0287 31.3264 31.4869 31.5862 32.0169 32.2172 32.4325 32.6817 32.9629 33.3489 33.8686 34.6085 35.9584 36.9288 37.2784 38.1222 38.6053 38.8957 46.2237 46.7338 46.7709 47.0640 47.6641 47.7495 47.8266 47.9639 48.0319 48.0568 48.1160 48.1772 48.2522 48.3034 48.3356 48.3672 48.5011 48.5478 48.6579 48.7621 48.7962 48.8663 48.9527 49.2288 49.4023 49.8730 51.2084 51.5462 52.5405 53.2630 53.3404 53.4663 53.7606 54.3562 55.4068 65.0086 65.0231 66.8009 67.8211 68.1483 68.6812 70.6768 71.8353 72.3954 72.4734 72.5376 72.9268 73.4894 73.6097 75.3034 75.3687 76.3395 77.9454 78.8420 686.5994 687.7239 689.5625 690.9408 691.9915 693.8632 696.0701 696.3375 698.4747 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.903413 0.464387 0.466829 0.502974 0.465888 0.475277 -0.866778 0.473928 -0.902772 0.506920 0.473660 0.498438 -0.930512 0.473719 -0.904799 0.473598 -0.864782 0.475603 -0.942770 0.473084 0.481493 -0.876879 0.473652 0.478597 -0.892298 0.473256 0.474815 0.478886 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9034 0.5356 0.5332 0.4970 0.5341 0.5247 8.8668 0.5261 8.9028 0.4931 0.5263 0.5016 8.9305 0.5263 8.9048 0.5264 8.8648 0.5244 8.9428 0.5269 0.5185 8.8769 0.5263 0.5214 8.8923 0.5267 0.5252 0.5211 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9034 0.4644 0.4668 0.5030 0.4659 0.4753 -0.8668 0.4739 -0.9028 0.5069 0.4737 0.4984 -0.9305 0.4737 -0.9048 0.4736 -0.8648 0.4756 -0.9428 0.4731 0.4815 -0.8769 0.4737 0.4786 -0.8923 0.4733 0.4748 0.4789 1.6473 0.7691 0.8019 0.7730 0.8007 0.7584 1.6899 0.7596 1.6838 0.7671 0.7599 0.7799 1.6605 0.8028 1.6656 0.7607 1.6959 0.7580 1.6514 0.8020 0.7961 1.7163 0.7879 0.7570 1.6792 0.7962 0.7598 0.7959 1.6473 0.7691 0.8019 0.7730 0.8007 0.7584 1.6899 0.7596 1.6838 0.7671 0.7599 0.7799 1.6605 0.8028 1.6656 0.7607 1.6959 0.7580 1.6514 0.8020 0.7961 1.7163 0.7879 0.7570 1.6792 0.7962 0.7598 0.7959 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7701 0.6780 0.1712 0.1215 0.5340 0.2399 0.6786 0.1191 0.7595 0.7611 0.7611 0.1558 0.5242 0.5615 0.2395 0.2206 0.6445 0.1642 0.7605 0.6287 0.7593 0.1648 0.6277 0.6282 0.6836 0.7556 0.1276 0.6676 0.7601 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010220360 -686.971988425078 -1.03572 0.64361 -0.39211 -1.87352 0.01695 -1.85657 -1.06243 -0.00348 -1.06591 2.17641 5.53200 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7112,-1.088,1.5813;-2.3368,-1.7457,1.2616;-1.8733,-.303,1.0224;1.3168,1.0988,.9632;-1.2851,.6425,-.9025;2.7011,-3.69,1.5706;-3.4155,2.9384,-1.1703;-4.2745,2.8199,-.7537;1.9968,.3956,.6212;1.4756,-.5082,.5871;-3.0889,3.7668,-.8044;2.1875,.6319,-.3538;-1.73,1.0736,-.1492;-2.3643,1.7244,-.5261;.2461,2.059,1.3544;-.0079,1.8465,2.2596;1.7956,-3.9298,1.3482;1.8876,-4.539,.6086;.6406,-1.6988,.4127;-.2032,-1.5517,.9078;1.0506,-2.531,.7543;-.1698,-.3866,-1.992;.082,-1.0407,-1.3166;-.5413,-.8941,-2.7208;2.2573,.9018,-1.8825;1.4116,.4729,-2.1322;2.942,.3296,-2.2465;-.5214,1.7651,.7986; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 598.5130521700 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 2.531e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.033 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7112,-1.088,1.5813;-2.3368,-1.7457,1.2616;-1.8733,-.303,1.0224;1.3168,1.0988,.9632;-1.2851,.6425,-.9025;2.7011,-3.69,1.5706;-3.4155,2.9384,-1.1703;-4.2745,2.8199,-.7537;1.9968,.3956,.6212;1.4756,-.5082,.5871;-3.0889,3.7668,-.8044;2.1875,.6319,-.3538;-1.73,1.0736,-.1492;-2.3643,1.7244,-.5261;.2461,2.059,1.3544;-.0079,1.8465,2.2596;1.7956,-3.9298,1.3482;1.8876,-4.539,.6086;.6406,-1.6988,.4127;-.2032,-1.5517,.9078;1.0506,-2.531,.7543;-.1698,-.3866,-1.992;.082,-1.0407,-1.3166;-.5413,-.8941,-2.7208;2.2573,.9018,-1.8825;1.4116,.4729,-2.1322;2.942,.3296,-2.2465;-.5214,1.7651,.7986; 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 2010 GEPOL Volume 1055.0068 GEPOL Surface-area 854.2903 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.03924357 598.51305217 -1285.55229574 -2125.73430081 840.18200507 -0.14194501 -1369.66434219 682.62509862 2.00646643 44.999912928038 44.999912928038 89.999825856075 -45.134847410700 -4.026040647771 -49.160888058471 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4419 -530.6875 -530.6647 -530.6272 -530.6067 -530.5560 -530.4156 -530.2844 -530.2692 -31.9383 -30.7727 -30.7263 -30.6947 -30.5180 -30.4232 -30.3013 -29.9547 -29.8144 -17.0808 -17.0335 -16.7295 -16.3965 -16.3376 -16.2501 -16.2257 -16.1815 -16.0965 -15.8605 -13.7936 -13.4614 -13.0034 -12.7827 -12.6113 -12.5729 -12.3684 -11.9932 -11.6562 -10.6561 -10.5084 -10.4757 -10.4215 -10.4000 -10.3763 -10.2080 -10.1425 2.8066 3.7330 3.9057 4.2166 4.6315 4.9715 6.0460 6.1882 6.1935 6.3091 7.2075 7.7245 8.4341 8.7073 8.9663 9.3871 9.7422 9.9338 10.2602 20.9284 21.1762 21.7009 22.7471 23.0008 23.1537 23.2285 23.7176 23.8867 23.9886 24.9232 25.4433 25.5049 25.7658 26.0569 26.2852 26.5119 26.5927 26.9770 27.3328 27.7740 28.2107 28.5252 28.7100 29.0153 29.8670 30.1354 30.7805 31.0290 31.3268 31.4870 31.5870 32.0167 32.2181 32.4326 32.6817 32.9633 33.3495 33.8689 34.6086 35.9587 36.9290 37.2788 38.1222 38.6056 38.8960 46.2240 46.7339 46.7709 47.0647 47.6637 47.7501 47.8273 47.9640 48.0323 48.0568 48.1163 48.1775 48.2523 48.3041 48.3364 48.3675 48.5016 48.5480 48.6574 48.7627 48.7959 48.8669 48.9534 49.2291 49.4023 49.8736 51.2085 51.5464 52.5408 53.2634 53.3405 53.4664 53.7606 54.3567 55.4071 65.0081 65.0245 66.8010 67.8209 68.1487 68.6818 70.6768 71.8355 72.3953 72.4743 72.5378 72.9272 73.4893 73.6101 75.3039 75.3688 76.3399 77.9454 78.8423 686.6004 687.7253 689.5617 690.9428 691.9926 693.8633 696.0702 696.3387 698.4751 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.903389 0.464370 0.466822 0.502979 0.465888 0.475295 -0.866725 0.473913 -0.902783 0.506918 0.473627 0.498444 -0.930532 0.473713 -0.904751 0.473593 -0.864805 0.475606 -0.942743 0.473072 0.481488 -0.876868 0.473650 0.478587 -0.892316 0.473249 0.474834 0.478868 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.9034 0.5356 0.5332 0.4970 0.5341 0.5247 8.8667 0.5261 8.9028 0.4931 0.5264 0.5016 8.9305 0.5263 8.9048 0.5264 8.8648 0.5244 8.9427 0.5269 0.5185 8.8769 0.5264 0.5214 8.8923 0.5268 0.5252 0.5211 8.0000 1.0000 1.0000 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 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.9034 0.4644 0.4668 0.5030 0.4659 0.4753 -0.8667 0.4739 -0.9028 0.5069 0.4736 0.4984 -0.9305 0.4737 -0.9048 0.4736 -0.8648 0.4756 -0.9427 0.4731 0.4815 -0.8769 0.4736 0.4786 -0.8923 0.4732 0.4748 0.4789 1.6474 0.7691 0.8019 0.7730 0.8007 0.7584 1.6899 0.7597 1.6838 0.7671 0.7599 0.7799 1.6604 0.8028 1.6656 0.7607 1.6959 0.7580 1.6514 0.8020 0.7961 1.7163 0.7879 0.7570 1.6792 0.7962 0.7598 0.7960 1.6474 0.7691 0.8019 0.7730 0.8007 0.7584 1.6899 0.7597 1.6838 0.7671 0.7599 0.7799 1.6604 0.8028 1.6656 0.7607 1.6959 0.7580 1.6514 0.8020 0.7961 1.7163 0.7879 0.7570 1.6792 0.7962 0.7598 0.7960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7701 0.6780 0.1712 0.1215 0.5340 0.2400 0.6786 0.1191 0.7595 0.7611 0.7611 0.1558 0.5242 0.5615 0.2395 0.2206 0.6445 0.1642 0.7605 0.6288 0.7593 0.1648 0.6278 0.6282 0.6836 0.7556 0.1276 0.6676 0.7601 0 1 0 2 0 19 2 12 3 8 3 14 4 12 4 21 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010220360 -686.971976674680 -1.03572 0.64378 -0.39194 -1.87352 0.01697 -1.85655 -1.06243 -0.00332 -1.06575 2.17629 5.53168