Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2799,3.4185,-.9036;-.6361,2.8119,1.4661;3.0489,1.2607,.4419;3.0824,-.4682,-.2509;3.7082,-.4717,-.9825;-.0975,1.7578,-2.6532;.4446,2.3958,-2.1508;2.1948,-.3909,-.6778;-.9864,1.8336,-2.241;-.9996,3.3075,.7209;-.2252,3.4391,.1388;2.9208,2.1612,.7943;2.2656,2.0472,1.5136;-2.4213,1.8577,-1.2159;-1.9907,2.2685,-.4412;-2.5558,.926,-.9814;-1.8179,-3.2024,-.3623;-1.1344,-3.1931,-1.061;-1.2958,-3.1683,.4561;-2.9331,.2065,1.8831;-2.963,1.1537,1.7103;-3.1554,-.2021,1.0173;-3.1375,-.8852,-.5873;-4.0154,-1.1287,-.896;-2.6294,-1.7336,-.5183;2.302,-3.254,.0856;2.6802,-2.3582,.0652;1.7729,-3.2953,-.729;.5853,-.3967,-1.2336;.3317,.3869,-1.786;.127,-.3037,-.3712;.1613,-2.9359,1.7178;.314,-3.332,2.5814;.9816,-3.0931,1.1916;-.2923,-.2916,1.3849;-.1145,-1.2299,1.6192;-1.2373,-.1303,1.6038;.3731,-2.9376,-2.0243;.4222,-1.9691,-1.8405;.4009,-3.0272,-2.9817;.8557,1.7973,2.5665;.9725,1.6466,3.5092;1.6549,4.2807,-1.1066;.4901,.9565,2.2026;1.9366,2.963,-.3168; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1473.1299431044 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.103e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2799,3.4185,-.9036;-.6361,2.8119,1.4661;3.0489,1.2607,.4419;3.0824,-.4682,-.2509;3.7082,-.4717,-.9825;-.0975,1.7578,-2.6532;.4446,2.3958,-2.1508;2.1948,-.3909,-.6778;-.9864,1.8336,-2.241;-.9996,3.3075,.7209;-.2252,3.4391,.1388;2.9208,2.1612,.7943;2.2656,2.0472,1.5136;-2.4213,1.8577,-1.2159;-1.9907,2.2685,-.4412;-2.5558,.926,-.9814;-1.8179,-3.2024,-.3623;-1.1344,-3.1931,-1.061;-1.2958,-3.1683,.4561;-2.9331,.2065,1.8831;-2.963,1.1537,1.7103;-3.1554,-.2021,1.0173;-3.1375,-.8852,-.5873;-4.0154,-1.1287,-.896;-2.6294,-1.7336,-.5183;2.302,-3.254,.0856;2.6802,-2.3582,.0652;1.7729,-3.2953,-.729;.5853,-.3967,-1.2336;.3317,.3869,-1.786;.127,-.3037,-.3712;.1613,-2.9359,1.7178;.314,-3.332,2.5814;.9816,-3.0931,1.1916;-.2923,-.2916,1.3849;-.1145,-1.2299,1.6192;-1.2373,-.1303,1.6038;.3731,-2.9376,-2.0243;.4222,-1.9691,-1.8405;.4009,-3.0272,-2.9817;.8557,1.7973,2.5665;.9725,1.6466,3.5092;1.6549,4.2807,-1.1066;.4901,.9565,2.2026;1.9366,2.963,-.3168; 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 3222 GEPOL Volume 1724.8729 GEPOL Surface-area 1329.2437 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34222813 1473.12994310 -2617.47217123 -4515.70720729 1898.23503606 -0.09834051 -2281.42318524 1137.08095711 2.00638589 75.000005835586 75.000005835586 150.000011671172 -75.161116273200 -6.713280774085 -81.874397047285 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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3.7076 4.2378 4.4515 4.6408 4.8394 5.4639 5.9761 6.2314 6.4595 6.5753 6.6727 7.2199 7.5257 8.2180 8.3031 8.4693 8.7044 8.9533 9.1016 9.2603 9.4638 9.5318 9.6527 9.7117 9.9758 9.9807 10.1453 10.2487 21.5344 22.0853 22.2174 22.7295 22.8638 22.9097 23.2136 23.4626 23.5728 23.7799 24.1464 24.3931 24.4800 24.7772 24.9403 25.1642 25.2711 25.4760 25.6442 25.9067 25.9931 26.2329 26.4838 26.5074 26.7865 26.9844 27.0795 27.3084 27.6157 27.8271 27.9260 28.1951 28.3742 28.6987 28.8570 29.1447 29.3347 29.6219 29.8404 30.1035 30.2037 30.3837 30.5868 30.7107 30.9704 31.2817 31.3803 31.7894 31.9065 32.2501 32.4285 32.6017 32.7515 32.9716 33.0649 33.3511 33.4596 33.7393 33.8634 34.0100 34.1758 34.4670 34.6754 35.7991 35.8968 36.8422 37.1929 37.8020 37.8979 38.6714 38.9674 39.5903 39.6810 40.1283 40.2527 46.3888 46.8113 47.5010 47.8378 48.0767 48.1609 48.2134 48.2635 48.2820 48.3544 48.3851 48.4160 48.4537 48.4607 48.5111 48.5258 48.5610 48.5958 48.6104 48.6345 48.6541 48.7053 48.7322 48.7826 48.8333 48.8426 48.8976 48.9224 49.0018 49.0470 49.0954 49.1854 49.2417 49.2627 49.3405 49.4690 49.6055 49.7740 50.1286 50.7209 50.8692 51.1630 51.5064 51.5832 52.6313 52.8460 53.1045 53.2786 53.4254 53.6184 53.8297 54.0037 54.3841 54.4599 54.7454 54.8676 55.4691 55.8517 56.3131 57.2942 67.6240 68.0824 68.3048 68.6185 69.0377 69.1557 69.6054 69.6771 69.9190 70.0026 70.2563 70.5786 70.8972 71.4037 72.6774 73.4204 73.5909 74.0813 74.2986 74.3755 74.6129 74.8675 74.9027 75.1673 75.2060 75.3691 75.8284 76.0140 76.2093 76.6476 687.1259 687.4817 689.4930 690.2284 691.5360 692.6310 693.4818 694.1232 694.2069 694.9908 695.7845 696.1173 696.5342 697.0180 697.9235 -0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.902500 0.444687 0.450028 -0.899560 0.464089 -0.947031 0.455016 0.470340 0.450853 -0.930738 0.453096 -0.945128 0.455356 -0.942031 0.451317 0.453832 -0.933673 0.456359 0.454030 -0.912755 0.456996 0.465082 -0.907111 0.465971 0.471235 -0.921323 0.449992 0.452174 -0.939806 0.464801 0.466440 -0.899517 0.470561 0.467237 -0.937678 0.470622 0.459930 -0.904477 0.475325 0.467058 -0.909818 0.463331 0.467151 0.473119 0.467119 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9025 0.5553 0.5500 8.8996 0.5359 8.9470 0.5450 0.5297 0.5491 8.9307 0.5469 8.9451 0.5446 8.9420 0.5487 0.5462 8.9337 0.5436 0.5460 8.9128 0.5430 0.5349 8.9071 0.5340 0.5288 8.9213 0.5500 0.5478 8.9398 0.5352 0.5336 8.8995 0.5294 0.5328 8.9377 0.5294 0.5401 8.9045 0.5247 0.5329 8.9098 0.5367 0.5328 0.5269 0.5329 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9025 0.4447 0.4500 -0.8996 0.4641 -0.9470 0.4550 0.4703 0.4509 -0.9307 0.4531 -0.9451 0.4554 -0.9420 0.4513 0.4538 -0.9337 0.4564 0.4540 -0.9128 0.4570 0.4651 -0.9071 0.4660 0.4712 -0.9213 0.4500 0.4522 -0.9398 0.4648 0.4664 -0.8995 0.4706 0.4672 -0.9377 0.4706 0.4599 -0.9045 0.4753 0.4671 -0.9098 0.4633 0.4672 0.4731 0.4671 1.6795 0.8159 0.8214 1.6799 0.7692 1.6044 0.8153 0.8020 0.8243 1.6014 0.8184 1.5998 0.8175 1.5950 0.8224 0.8140 1.6153 0.8157 0.8117 1.6343 0.7802 0.8071 1.6703 0.7672 0.8062 1.6245 0.8183 0.8141 1.6489 0.8184 0.8047 1.6827 0.7640 0.8072 1.6511 0.8026 0.8169 1.6762 0.7944 0.7680 1.6582 0.7710 0.7664 0.7974 0.8101 1.6795 0.8159 0.8214 1.6799 0.7692 1.6044 0.8153 0.8020 0.8243 1.6014 0.8184 1.5998 0.8175 1.5950 0.8224 0.8140 1.6153 0.8157 0.8117 1.6343 0.7802 0.8071 1.6703 0.7672 0.8062 1.6245 0.8183 0.8141 1.6489 0.8184 0.8047 1.6827 0.7640 0.8072 1.6511 0.8026 0.8169 1.6762 0.7944 0.7680 1.6582 0.7710 0.7664 0.7974 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1219 0.1295 0.7646 0.6235 0.7363 0.1276 0.6930 0.7692 0.6351 0.1125 0.6913 0.6691 0.1964 0.1593 0.1551 0.6875 0.1350 0.6767 0.1832 0.1407 0.6824 0.7096 0.6825 0.7108 0.1751 0.1341 0.7705 0.6614 0.1677 0.1426 0.7659 0.6263 0.7060 0.7076 0.1687 0.1070 0.6181 0.6578 0.1506 0.1395 0.7615 0.6364 0.1489 0.6495 0.6450 0.1556 0.6360 0.7650 0.7686 0.6363 0 6 0 10 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 26 5 6 5 8 5 29 7 28 8 13 9 10 9 14 11 12 11 44 12 40 13 14 13 15 16 17 16 18 16 24 17 37 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021150504 -1144.216830758642 0.90274 0.11188 1.01462 -0.77153 -0.48222 -1.25376 0.49208 0.13823 0.63032 1.73166 4.40153 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2799,3.419,-.9023;-.6364,2.8166,1.4694;3.0492,1.2618,.4403;3.0818,-.4671,-.2518;3.7083,-.4711,-.983;-.0972,1.7593,-2.6534;.444,2.3971,-2.15;2.1946,-.393,-.6799;-.9867,1.8343,-2.242;-.9998,3.3049,.7188;-.2233,3.4395,.1414;2.9214,2.1614,.7953;2.2663,2.0455,1.5143;-2.423,1.8566,-1.2168;-1.993,2.2719,-.4434;-2.553,.9249,-.9794;-1.8177,-3.204,-.3611;-1.1346,-3.1944,-1.0602;-1.2953,-3.1662,.4569;-2.9349,.2056,1.8807;-2.9632,1.1525,1.709;-3.1572,-.2013,1.0143;-3.138,-.8866,-.5885;-4.0158,-1.1313,-.8966;-2.63,-1.7347,-.5167;2.3028,-3.2524,.0864;2.6796,-2.3559,.0636;1.7733,-3.2963,-.7279;.5841,-.3965,-1.2343;.3331,.3873,-1.7875;.1245,-.3025,-.3727;.1622,-2.9341,1.7191;.3158,-3.3285,2.583;.9792,-3.0988,1.1897;-.2928,-.2906,1.3829;-.1135,-1.2283,1.618;-1.2359,-.1274,1.6092;.3727,-2.938,-2.0236;.4224,-1.9694,-1.8412;.4012,-3.029,-2.9811;.8572,1.7964,2.5682;.9756,1.6417,3.5101;1.6576,4.2805,-1.1042;.4866,.9586,2.202;1.9361,2.9599,-.3178; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1473.0806620661 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.107e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.058 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2799,3.419,-.9023;-.6364,2.8166,1.4694;3.0492,1.2618,.4403;3.0818,-.4671,-.2518;3.7083,-.4711,-.983;-.0972,1.7593,-2.6534;.444,2.3971,-2.15;2.1946,-.393,-.6799;-.9867,1.8343,-2.242;-.9998,3.3049,.7188;-.2233,3.4395,.1414;2.9214,2.1614,.7953;2.2663,2.0455,1.5143;-2.423,1.8566,-1.2168;-1.993,2.2719,-.4434;-2.553,.9249,-.9794;-1.8177,-3.204,-.3611;-1.1346,-3.1944,-1.0602;-1.2953,-3.1662,.4569;-2.9349,.2056,1.8807;-2.9632,1.1525,1.709;-3.1572,-.2013,1.0143;-3.138,-.8866,-.5885;-4.0158,-1.1313,-.8966;-2.63,-1.7347,-.5167;2.3028,-3.2524,.0864;2.6796,-2.3559,.0636;1.7733,-3.2963,-.7279;.5841,-.3965,-1.2343;.3331,.3873,-1.7875;.1245,-.3025,-.3727;.1622,-2.9341,1.7191;.3158,-3.3285,2.583;.9792,-3.0988,1.1897;-.2928,-.2906,1.3829;-.1135,-1.2283,1.618;-1.2359,-.1274,1.6092;.3727,-2.938,-2.0236;.4224,-1.9694,-1.8412;.4012,-3.029,-2.9811;.8572,1.7964,2.5682;.9756,1.6417,3.5101;1.6576,4.2805,-1.1042;.4866,.9586,2.202;1.9361,2.9599,-.3178; 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 3224 GEPOL Volume 1724.7830 GEPOL Surface-area 1329.2119 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34224635 1473.08066207 -2617.42290841 -4515.62240937 1898.19950095 -0.09828104 -2281.42281400 1137.08056765 2.00638625 75.000001684660 75.000001684660 150.000003369321 -75.160921954432 -6.713235420575 -81.874157375006 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021146999 -1144.216869163661 0.90864 0.11318 1.02183 -0.76896 -0.48107 -1.25003 0.49790 0.13752 0.63542 1.73507 4.41019 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2808,3.4185,-.9019;-.6368,2.8146,1.468;3.0486,1.2603,.4411;3.0815,-.468,-.2528;3.7072,-.4708,-.9847;-.0972,1.76,-2.6537;.4445,2.3971,-2.1499;2.1939,-.3908,-.6797;-.9866,1.835,-2.2421;-.9994,3.307,.7198;-.2242,3.4379,.14;2.9218,2.1602,.7957;2.2665,2.0455,1.5147;-2.4231,1.8582,-1.216;-1.9911,2.2715,-.4426;-2.5538,.9262,-.9802;-1.8175,-3.2044,-.3606;-1.1342,-3.1951,-1.0595;-1.2953,-3.1671,.4575;-2.9355,.2068,1.8807;-2.9646,1.1532,1.7065;-3.1558,-.2027,1.0149;-3.1381,-.887,-.5883;-4.0159,-1.1315,-.8967;-2.6303,-1.7352,-.5175;2.3028,-3.2529,.0863;2.6804,-2.3566,.0637;1.7733,-3.296,-.728;.5836,-.3964,-1.2347;.3315,.3871,-1.7878;.1246,-.3026,-.3728;.1623,-2.9346,1.7187;.316,-3.3275,2.5833;.9825,-3.0926,1.1924;-.2937,-.2904,1.3834;-.1137,-1.2281,1.6179;-1.2376,-.1287,1.6068;.3727,-2.9385,-2.0235;.4215,-1.9699,-1.8412;.401,-3.0296,-2.9809;.8571,1.7961,2.5688;.9765,1.64,3.5103;1.6573,4.2805,-1.1038;.4879,.9583,2.2013;1.9368,2.9613,-.3158; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1472.9874357868 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.109e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2808,3.4185,-.9019;-.6368,2.8146,1.468;3.0486,1.2603,.4411;3.0815,-.468,-.2528;3.7072,-.4708,-.9847;-.0972,1.76,-2.6537;.4445,2.3971,-2.1499;2.1939,-.3908,-.6797;-.9866,1.835,-2.2421;-.9994,3.307,.7198;-.2242,3.4379,.14;2.9218,2.1602,.7957;2.2665,2.0455,1.5147;-2.4231,1.8582,-1.216;-1.9911,2.2715,-.4426;-2.5538,.9262,-.9802;-1.8175,-3.2044,-.3606;-1.1342,-3.1951,-1.0595;-1.2953,-3.1671,.4575;-2.9355,.2068,1.8807;-2.9646,1.1532,1.7065;-3.1558,-.2027,1.0149;-3.1381,-.887,-.5883;-4.0159,-1.1315,-.8967;-2.6303,-1.7352,-.5175;2.3028,-3.2529,.0863;2.6804,-2.3566,.0637;1.7733,-3.296,-.728;.5836,-.3964,-1.2347;.3315,.3871,-1.7878;.1246,-.3026,-.3728;.1623,-2.9346,1.7187;.316,-3.3275,2.5833;.9825,-3.0926,1.1924;-.2937,-.2904,1.3834;-.1137,-1.2281,1.6179;-1.2376,-.1287,1.6068;.3727,-2.9385,-2.0235;.4215,-1.9699,-1.8412;.401,-3.0296,-2.9809;.8571,1.7961,2.5688;.9765,1.64,3.5103;1.6573,4.2805,-1.1038;.4879,.9583,2.2013;1.9368,2.9613,-.3158; 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 3227 GEPOL Volume 1724.9565 GEPOL Surface-area 1329.4525 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34220432 1472.98743579 -2617.32964010 -4515.41441012 1898.08477002 -0.09841563 -2281.42162203 1137.07941771 2.00638723 75.000004096405 75.000004096405 150.000008192811 -75.160826785657 -6.713185566153 -81.874012351810 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8444 48.8979 48.9220 49.0012 49.0474 49.0947 49.1843 49.2415 49.2647 49.3385 49.4662 49.6060 49.7741 50.1305 50.7233 50.8707 51.1618 51.5002 51.5816 52.6343 52.8464 53.1000 53.2805 53.4203 53.6185 53.8301 54.0053 54.3880 54.4610 54.7428 54.8668 55.4655 55.8496 56.3167 57.2851 67.6225 68.0810 68.3257 68.6203 69.0326 69.1478 69.6059 69.6719 69.9175 69.9977 70.2481 70.5774 70.8859 71.3928 72.6624 73.4175 73.5977 74.0992 74.2975 74.3703 74.6113 74.8609 74.8883 75.1740 75.2040 75.3749 75.8060 76.0003 76.1990 76.6288 687.1269 687.4805 689.4899 690.2237 691.5305 692.6266 693.4897 694.1247 694.2002 694.9907 695.7795 696.1150 696.5334 697.0044 697.9105 -0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.902477 0.444779 0.450063 -0.899448 0.464149 -0.946917 0.455007 0.470358 0.450753 -0.930538 0.453196 -0.945147 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9025 0.4448 0.4501 -0.8994 0.4641 -0.9469 0.4550 0.4704 0.4508 -0.9305 0.4532 -0.9451 0.4553 -0.9421 0.4515 0.4538 -0.9337 0.4563 0.4540 -0.9128 0.4569 0.4650 -0.9071 0.4660 0.4711 -0.9214 0.4500 0.4522 -0.9398 0.4648 0.4665 -0.8996 0.4705 0.4673 -0.9376 0.4707 0.4600 -0.9044 0.4753 0.4671 -0.9100 0.4633 0.4672 0.4730 0.4671 1.6795 0.8156 0.8213 1.6802 0.7691 1.6045 0.8153 0.8019 0.8243 1.6016 0.8183 1.5998 0.8176 1.5949 0.8223 0.8140 1.6152 0.8157 0.8117 1.6341 0.7803 0.8072 1.6701 0.7672 0.8063 1.6245 0.8184 0.8141 1.6490 0.8183 0.8046 1.6826 0.7641 0.8072 1.6512 0.8026 0.8167 1.6763 0.7944 0.7679 1.6577 0.7711 0.7664 0.7975 0.8101 1.6795 0.8156 0.8213 1.6802 0.7691 1.6045 0.8153 0.8019 0.8243 1.6016 0.8183 1.5998 0.8176 1.5949 0.8223 0.8140 1.6152 0.8157 0.8117 1.6341 0.7803 0.8072 1.6701 0.7672 0.8063 1.6245 0.8184 0.8141 1.6490 0.8183 0.8046 1.6826 0.7641 0.8072 1.6512 0.8026 0.8167 1.6763 0.7944 0.7679 1.6577 0.7711 0.7664 0.7975 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1219 0.1296 0.7646 0.6236 0.7367 0.1275 0.6930 0.7692 0.6352 0.1128 0.6913 0.6694 0.1961 0.1592 0.1549 0.6874 0.1351 0.6768 0.1832 0.1408 0.6822 0.7099 0.6826 0.7109 0.1750 0.1341 0.7706 0.6614 0.1675 0.1428 0.7659 0.6266 0.7059 0.7077 0.1687 0.1069 0.6183 0.6579 0.1504 0.1394 0.7616 0.6364 0.1489 0.6495 0.6451 0.1557 0.6363 0.7650 0.7687 0.6362 0 6 0 10 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 26 5 6 5 8 5 29 7 28 8 13 9 10 9 14 11 12 11 44 12 40 13 14 13 15 16 17 16 18 16 24 17 37 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021146842 -1144.216850511147 0.91077 0.11358 1.02436 -0.77043 -0.48064 -1.25107 0.49237 0.13625 0.62862 1.73483 4.40959 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2812,3.4189,-.901;-.6382,2.8153,1.4685;3.0493,1.2595,.4416;3.0807,-.4674,-.2539;3.7068,-.4711,-.9853;-.0967,1.761,-2.654;.4448,2.3982,-2.15;2.1933,-.3916,-.6814;-.986,1.8359,-2.2426;-1.0002,3.3058,.719;-.2236,3.4392,.1411;2.922,2.1594,.7959;2.267,2.0443,1.5152;-2.4226,1.8586,-1.2166;-1.9922,2.2721,-.4426;-2.5539,.9269,-.9803;-1.8171,-3.2051,-.3592;-1.1341,-3.1954,-1.0585;-1.2944,-3.1675,.4586;-2.9359,.2065,1.88;-2.9657,1.1534,1.7074;-3.1565,-.2017,1.0136;-3.1383,-.888,-.5887;-4.016,-1.1329,-.897;-2.6303,-1.7361,-.5174;2.3033,-3.2526,.0862;2.6793,-2.3556,.0646;1.774,-3.2957,-.7282;.5827,-.3963,-1.2357;.3309,.3875,-1.7882;.1241,-.3025,-.3735;.1639,-2.9322,1.7199;.318,-3.3256,2.5843;.9818,-3.0946,1.1914;-.2942,-.2893,1.3829;-.1137,-1.2268,1.6177;-1.2388,-.1289,1.6043;.3724,-2.9393,-2.0232;.4212,-1.9706,-1.8413;.4006,-3.0307,-2.9806;.858,1.7952,2.5694;.9773,1.639,3.5108;1.6585,4.2805,-1.1027;.4887,.9574,2.202;1.9371,2.9611,-.3152; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1472.9803259511 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.109e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2812,3.4189,-.901;-.6382,2.8153,1.4685;3.0493,1.2595,.4416;3.0807,-.4674,-.2539;3.7068,-.4711,-.9853;-.0967,1.761,-2.654;.4448,2.3982,-2.15;2.1933,-.3916,-.6814;-.986,1.8359,-2.2426;-1.0002,3.3058,.719;-.2236,3.4392,.1411;2.922,2.1594,.7959;2.267,2.0443,1.5152;-2.4226,1.8586,-1.2166;-1.9922,2.2721,-.4426;-2.5539,.9269,-.9803;-1.8171,-3.2051,-.3592;-1.1341,-3.1954,-1.0585;-1.2944,-3.1675,.4586;-2.9359,.2065,1.88;-2.9657,1.1534,1.7074;-3.1565,-.2017,1.0136;-3.1383,-.888,-.5887;-4.016,-1.1329,-.897;-2.6303,-1.7361,-.5174;2.3033,-3.2526,.0862;2.6793,-2.3556,.0646;1.774,-3.2957,-.7282;.5827,-.3963,-1.2357;.3309,.3875,-1.7882;.1241,-.3025,-.3735;.1639,-2.9322,1.7199;.318,-3.3256,2.5843;.9818,-3.0946,1.1914;-.2942,-.2893,1.3829;-.1137,-1.2268,1.6177;-1.2388,-.1289,1.6043;.3724,-2.9393,-2.0232;.4212,-1.9706,-1.8413;.4006,-3.0307,-2.9806;.858,1.7952,2.5694;.9773,1.639,3.5108;1.6585,4.2805,-1.1027;.4887,.9574,2.202;1.9371,2.9611,-.3152; 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 3227 GEPOL Volume 1724.9605 GEPOL Surface-area 1329.5389 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34223482 1472.98032595 -2617.32256078 -4515.41276991 1898.09020913 -0.09831644 -2281.42359110 1137.08135628 2.00638554 75.000002486953 75.000002486953 150.000004973907 -75.160891762257 -6.713181853978 -81.874073616235 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8437 48.8973 48.9216 49.0010 49.0484 49.0945 49.1817 49.2405 49.2645 49.3373 49.4663 49.6044 49.7732 50.1292 50.7235 50.8707 51.1613 51.5032 51.5820 52.6385 52.8481 53.1024 53.2750 53.4272 53.6170 53.8276 54.0044 54.3894 54.4641 54.7462 54.8615 55.4672 55.8473 56.3112 57.2865 67.6209 68.0721 68.3251 68.6180 69.0312 69.1495 69.6048 69.6742 69.9203 70.0008 70.2491 70.5856 70.8898 71.3962 72.6724 73.4187 73.5938 74.0892 74.2948 74.3713 74.6067 74.8715 74.8904 75.1721 75.2052 75.3729 75.8170 76.0027 76.1995 76.6369 687.1272 687.4811 689.4853 690.2248 691.5307 692.6262 693.4837 694.1232 694.1948 694.9892 695.7810 696.1131 696.5318 697.0082 697.9113 0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.902479 0.444796 0.450059 -0.899408 0.464147 -0.946897 0.455005 0.470368 0.450754 -0.930420 0.453264 -0.945208 0.455268 -0.942015 0.451460 0.453725 -0.933643 0.456333 0.453976 -0.912831 0.456909 0.465081 -0.907127 0.465952 0.471108 -0.921378 0.450011 0.452148 -0.939740 0.464791 0.466473 -0.899541 0.470548 0.467218 -0.937664 0.470642 0.459942 -0.904382 0.475296 0.467078 -0.910093 0.463234 0.467152 0.473028 0.467061 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9025 0.5552 0.5499 8.8994 0.5359 8.9469 0.5450 0.5296 0.5492 8.9304 0.5467 8.9452 0.5447 8.9420 0.5485 0.5463 8.9336 0.5437 0.5460 8.9128 0.5431 0.5349 8.9071 0.5340 0.5289 8.9214 0.5500 0.5479 8.9397 0.5352 0.5335 8.8995 0.5295 0.5328 8.9377 0.5294 0.5401 8.9044 0.5247 0.5329 8.9101 0.5368 0.5328 0.5270 0.5329 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9025 0.4448 0.4501 -0.8994 0.4641 -0.9469 0.4550 0.4704 0.4508 -0.9304 0.4533 -0.9452 0.4553 -0.9420 0.4515 0.4537 -0.9336 0.4563 0.4540 -0.9128 0.4569 0.4651 -0.9071 0.4660 0.4711 -0.9214 0.4500 0.4521 -0.9397 0.4648 0.4665 -0.8995 0.4705 0.4672 -0.9377 0.4706 0.4599 -0.9044 0.4753 0.4671 -0.9101 0.4632 0.4672 0.4730 0.4671 1.6795 0.8155 0.8213 1.6803 0.7691 1.6045 0.8153 0.8019 0.8243 1.6018 0.8183 1.5997 0.8176 1.5949 0.8223 0.8140 1.6153 0.8157 0.8117 1.6341 0.7803 0.8072 1.6700 0.7672 0.8064 1.6245 0.8184 0.8141 1.6490 0.8184 0.8047 1.6826 0.7640 0.8072 1.6511 0.8026 0.8168 1.6763 0.7944 0.7679 1.6575 0.7711 0.7664 0.7975 0.8101 1.6795 0.8155 0.8213 1.6803 0.7691 1.6045 0.8153 0.8019 0.8243 1.6018 0.8183 1.5997 0.8176 1.5949 0.8223 0.8140 1.6153 0.8157 0.8117 1.6341 0.7803 0.8072 1.6700 0.7672 0.8064 1.6245 0.8184 0.8141 1.6490 0.8184 0.8047 1.6826 0.7640 0.8072 1.6511 0.8026 0.8168 1.6763 0.7944 0.7679 1.6575 0.7711 0.7664 0.7975 0.8101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1218 0.1296 0.7646 0.6236 0.7368 0.1276 0.6929 0.7692 0.6352 0.1127 0.6914 0.6695 0.1960 0.1592 0.1548 0.6873 0.1352 0.6767 0.1832 0.1408 0.6821 0.7101 0.6826 0.7110 0.1749 0.1341 0.7706 0.6613 0.1676 0.1428 0.7659 0.6267 0.7058 0.7077 0.1687 0.1068 0.6184 0.6579 0.1504 0.1394 0.7615 0.6365 0.1490 0.6495 0.6451 0.1557 0.6363 0.7650 0.7687 0.6362 0 6 0 10 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 26 5 6 5 8 5 29 7 28 8 13 9 10 9 14 11 12 11 44 12 40 13 14 13 15 16 17 16 18 16 24 17 37 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021144884 -1144.216906242823 0.90783 0.11300 1.02082 -0.77188 -0.48043 -1.25232 0.49484 0.13590 0.63074 1.73442 4.40854 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.282,3.4189,-.8992;-.6397,2.8158,1.4689;3.0494,1.2586,.4411;3.0797,-.4674,-.2553;3.7056,-.4703,-.987;-.0968,1.7629,-2.6542;.4452,2.3993,-2.1498;2.1921,-.3918,-.6826;-.986,1.8382,-2.2429;-1.0007,3.3061,.7188;-.2236,3.4385,.1412;2.9228,2.1581,.7969;2.2678,2.0423,1.516;-2.4235,1.8595,-1.2165;-1.9922,2.2737,-.4433;-2.5525,.9277,-.98;-1.8165,-3.2065,-.3577;-1.1336,-3.1971,-1.057;-1.2939,-3.1675,.4601;-2.9373,.2064,1.8782;-2.9671,1.1531,1.7049;-3.1585,-.2026,1.0123;-3.1385,-.8895,-.5895;-4.0161,-1.1351,-.8978;-2.6304,-1.7373,-.5169;2.3036,-3.2517,.0868;2.6806,-2.3552,.0622;1.7736,-3.2966,-.727;.5814,-.3962,-1.2371;.3312,.3881,-1.7896;.1222,-.3019,-.3753;.1651,-2.9305,1.7209;.32,-3.3222,2.586;.9835,-3.0917,1.1928;-.2952,-.2883,1.381;-.1155,-1.2258,1.6167;-1.2386,-.1257,1.6059;.3721,-2.9403,-2.0228;.4208,-1.9715,-1.8417;.4004,-3.0325,-2.9801;.8596,1.7934,2.5706;.9801,1.6349,3.5116;1.6601,4.2804,-1.1;.4878,.9572,2.2022;1.9378,2.9598,-.3144; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1472.9051388360 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.112e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.282,3.4189,-.8992;-.6397,2.8158,1.4689;3.0494,1.2586,.4411;3.0797,-.4674,-.2553;3.7056,-.4703,-.987;-.0968,1.7629,-2.6542;.4452,2.3993,-2.1498;2.1921,-.3918,-.6826;-.986,1.8382,-2.2429;-1.0007,3.3061,.7188;-.2236,3.4385,.1412;2.9228,2.1581,.7969;2.2678,2.0423,1.516;-2.4235,1.8595,-1.2165;-1.9922,2.2737,-.4433;-2.5525,.9277,-.98;-1.8165,-3.2065,-.3577;-1.1336,-3.1971,-1.057;-1.2939,-3.1675,.4601;-2.9373,.2064,1.8782;-2.9671,1.1531,1.7049;-3.1585,-.2026,1.0123;-3.1385,-.8895,-.5895;-4.0161,-1.1351,-.8978;-2.6304,-1.7373,-.5169;2.3036,-3.2517,.0868;2.6806,-2.3552,.0622;1.7736,-3.2966,-.727;.5814,-.3962,-1.2371;.3312,.3881,-1.7896;.1222,-.3019,-.3753;.1651,-2.9305,1.7209;.32,-3.3222,2.586;.9835,-3.0917,1.1928;-.2952,-.2883,1.381;-.1155,-1.2258,1.6167;-1.2386,-.1257,1.6059;.3721,-2.9403,-2.0228;.4208,-1.9715,-1.8417;.4004,-3.0325,-2.9801;.8596,1.7934,2.5706;.9801,1.6349,3.5116;1.6601,4.2804,-1.1;.4878,.9572,2.2022;1.9378,2.9598,-.3144; 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 3229 GEPOL Volume 1725.0362 GEPOL Surface-area 1329.7504 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34214735 1472.90513884 -2617.24728619 -4515.26061919 1898.01333300 -0.09836634 -2281.42245608 1137.08030873 2.00638639 75.000003272881 75.000003272881 150.000006545762 -75.160915678403 -6.713136226372 -81.874051904775 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8453 48.8974 48.9216 49.0008 49.0495 49.0950 49.1824 49.2409 49.2657 49.3366 49.4642 49.6061 49.7742 50.1299 50.7231 50.8700 51.1589 51.4982 51.5804 52.6388 52.8494 53.1004 53.2755 53.4182 53.6163 53.8265 54.0060 54.3922 54.4637 54.7444 54.8643 55.4646 55.8469 56.3105 57.2841 67.6255 68.0680 68.3208 68.6161 69.0274 69.1436 69.6046 69.6718 69.9217 70.0009 70.2457 70.5936 70.8822 71.3911 72.6709 73.4212 73.5986 74.0991 74.2867 74.3634 74.6083 74.8681 74.8880 75.1780 75.2030 75.3794 75.8068 75.9957 76.1891 76.6233 687.1291 687.4815 689.4816 690.2237 691.5270 692.6223 693.4876 694.1222 694.1915 694.9916 695.7790 696.1126 696.5324 697.0030 697.9060 0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.902459 0.444809 0.450082 -0.899367 0.464179 -0.946807 0.455007 0.470368 0.450731 -0.930239 0.453319 -0.945296 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9025 0.4448 0.4501 -0.8994 0.4642 -0.9468 0.4550 0.4704 0.4507 -0.9302 0.4533 -0.9453 0.4552 -0.9419 0.4515 0.4537 -0.9336 0.4563 0.4540 -0.9128 0.4569 0.4650 -0.9071 0.4659 0.4710 -0.9214 0.4500 0.4521 -0.9397 0.4648 0.4665 -0.8996 0.4705 0.4672 -0.9377 0.4707 0.4600 -0.9044 0.4753 0.4671 -0.9102 0.4632 0.4671 0.4730 0.4670 1.6795 0.8154 0.8213 1.6804 0.7691 1.6046 0.8153 0.8019 0.8244 1.6020 0.8182 1.5996 0.8176 1.5950 0.8223 0.8140 1.6152 0.8157 0.8117 1.6341 0.7802 0.8072 1.6699 0.7673 0.8064 1.6245 0.8184 0.8141 1.6490 0.8184 0.8047 1.6825 0.7640 0.8072 1.6511 0.8026 0.8168 1.6763 0.7945 0.7679 1.6572 0.7712 0.7664 0.7976 0.8102 1.6795 0.8154 0.8213 1.6804 0.7691 1.6046 0.8153 0.8019 0.8244 1.6020 0.8182 1.5996 0.8176 1.5950 0.8223 0.8140 1.6152 0.8157 0.8117 1.6341 0.7802 0.8072 1.6699 0.7673 0.8064 1.6245 0.8184 0.8141 1.6490 0.8184 0.8047 1.6825 0.7640 0.8072 1.6511 0.8026 0.8168 1.6763 0.7945 0.7679 1.6572 0.7712 0.7664 0.7976 0.8102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1217 0.1296 0.7646 0.6236 0.7371 0.1277 0.6929 0.7691 0.6352 0.1128 0.6914 0.6696 0.1959 0.1592 0.1547 0.6872 0.1353 0.6767 0.1832 0.1409 0.6820 0.7105 0.6826 0.7110 0.1748 0.1340 0.7706 0.6613 0.1676 0.1428 0.7660 0.6268 0.7057 0.7078 0.1687 0.1068 0.6186 0.6579 0.1502 0.1394 0.7615 0.6364 0.1490 0.6495 0.6451 0.1557 0.6365 0.7650 0.7688 0.6363 0 6 0 10 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 26 5 6 5 8 5 29 7 28 8 13 9 10 9 14 11 12 11 44 12 40 13 14 13 15 16 17 16 18 16 24 17 37 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021142496 -1144.216858823124 0.91145 0.11340 1.02485 -0.77161 -0.47952 -1.25112 0.49472 0.13467 0.62939 1.73544 4.41114 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2828,3.4184,-.898;-.6401,2.8152,1.4686;3.0491,1.2573,.4415;3.079,-.4677,-.2569;3.7046,-.4704,-.9888;-.0964,1.7641,-2.6547;.4452,2.4001,-2.1494;2.1914,-.3909,-.6836;-.9858,1.8387,-2.2435;-1.0005,3.3066,.7189;-.2233,3.4382,.1415;2.9234,2.1568,.7976;2.2682,2.0416,1.5167;-2.4234,1.8606,-1.2166;-1.9918,2.2744,-.4433;-2.553,.9288,-.9803;-1.8161,-3.2073,-.3565;-1.1332,-3.1982,-1.0558;-1.2935,-3.1677,.4613;-2.9387,.2069,1.8774;-2.9683,1.1532,1.7027;-3.1582,-.2033,1.0117;-3.1386,-.8905,-.5899;-4.0163,-1.1362,-.8979;-2.6306,-1.7383,-.517;2.3042,-3.2513,.0868;2.6802,-2.3543,.0635;1.7744,-3.2955,-.7271;.5806,-.396,-1.2379;.3296,.388,-1.7906;.1219,-.3014,-.376;.1661,-2.9289,1.7215;.3209,-3.3202,2.5867;.9842,-3.0912,1.1932;-.296,-.2871,1.3805;-.114,-1.2242,1.6159;-1.24,-.1268,1.6048;.372,-2.9409,-2.0224;.4199,-1.972,-1.8418;.3999,-3.0335,-2.9797;.8602,1.7929,2.5716;.9814,1.6327,3.5122;1.6603,4.2801,-1.0989;.4881,.9574,2.2018;1.9385,2.9599,-.3127; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1472.8460839684 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.114e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2828,3.4184,-.898;-.6401,2.8152,1.4686;3.0491,1.2573,.4415;3.079,-.4677,-.2569;3.7046,-.4704,-.9888;-.0964,1.7641,-2.6547;.4452,2.4001,-2.1494;2.1914,-.3909,-.6836;-.9858,1.8387,-2.2435;-1.0005,3.3066,.7189;-.2233,3.4382,.1415;2.9234,2.1568,.7976;2.2682,2.0416,1.5167;-2.4234,1.8606,-1.2166;-1.9918,2.2744,-.4433;-2.553,.9288,-.9803;-1.8161,-3.2073,-.3565;-1.1332,-3.1982,-1.0558;-1.2935,-3.1677,.4613;-2.9387,.2069,1.8774;-2.9683,1.1532,1.7027;-3.1582,-.2033,1.0117;-3.1386,-.8905,-.5899;-4.0163,-1.1362,-.8979;-2.6306,-1.7383,-.517;2.3042,-3.2513,.0868;2.6802,-2.3543,.0635;1.7744,-3.2955,-.7271;.5806,-.396,-1.2379;.3296,.388,-1.7906;.1219,-.3014,-.376;.1661,-2.9289,1.7215;.3209,-3.3202,2.5867;.9842,-3.0912,1.1932;-.296,-.2871,1.3805;-.114,-1.2242,1.6159;-1.24,-.1268,1.6048;.372,-2.9409,-2.0224;.4199,-1.972,-1.8418;.3999,-3.0335,-2.9797;.8602,1.7929,2.5716;.9814,1.6327,3.5122;1.6603,4.2801,-1.0989;.4881,.9574,2.2018;1.9385,2.9599,-.3127; 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 3229 GEPOL Volume 1725.1088 GEPOL Surface-area 1329.9196 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34215720 1472.84608397 -2617.18824117 -4515.13530885 1897.94706768 -0.09839897 -2281.42222072 1137.08006352 2.00638662 75.000002711827 75.000002711827 150.000005423655 -75.160780938727 -6.713094642027 -81.873875580755 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8452 48.8976 48.9209 49.0008 49.0492 49.0949 49.1813 49.2409 49.2654 49.3368 49.4648 49.6055 49.7724 50.1292 50.7233 50.8699 51.1590 51.4985 51.5797 52.6410 52.8499 53.1009 53.2737 53.4222 53.6150 53.8251 54.0057 54.3950 54.4669 54.7445 54.8601 55.4639 55.8440 56.3099 57.2814 67.6259 68.0647 68.3263 68.6140 69.0243 69.1423 69.6044 69.6698 69.9205 69.9982 70.2434 70.5943 70.8759 71.3910 72.6669 73.4250 73.5978 74.0957 74.2880 74.3658 74.6046 74.8634 74.8829 75.1778 75.2022 75.3792 75.8026 75.9953 76.1900 76.6234 687.1291 687.4813 689.4790 690.2226 691.5252 692.6220 693.4879 694.1219 694.1894 694.9903 695.7785 696.1092 696.5293 697.0007 697.9026 -0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.902458 0.444825 0.450107 -0.899322 0.464201 -0.946761 0.454985 0.470368 0.450715 -0.930163 0.453360 -0.945334 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1.6491 0.8184 0.8047 1.6825 0.7641 0.8072 1.6512 0.8026 0.8168 1.6764 0.7945 0.7679 1.6570 0.7712 0.7664 0.7976 0.8102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1217 0.1296 0.7646 0.6236 0.7373 0.1277 0.6928 0.7691 0.6352 0.1129 0.6915 0.6697 0.1958 0.1592 0.1546 0.6871 0.1353 0.6766 0.1832 0.1410 0.6819 0.7107 0.6826 0.7111 0.1747 0.1340 0.7706 0.6613 0.1675 0.1429 0.7660 0.6270 0.7056 0.7078 0.1687 0.1068 0.6187 0.6580 0.1502 0.1393 0.7616 0.6364 0.1490 0.6494 0.6452 0.1558 0.6366 0.7650 0.7688 0.6362 0 6 0 10 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 26 5 6 5 8 5 29 7 28 8 13 9 10 9 14 11 12 11 44 12 40 13 14 13 15 16 17 16 18 16 24 17 37 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021141570 -1144.216890206729 0.90924 0.11340 1.02264 -0.77547 -0.47923 -1.25471 0.49333 0.13346 0.62680 1.73578 4.41201 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2835,3.4179,-.8964;-.6414,2.815,1.4689;3.0496,1.2555,.4423;3.0777,-.4675,-.2592;3.7036,-.4703,-.991;-.0964,1.766,-2.6551;.4461,2.4009,-2.1494;2.1901,-.3915,-.6862;-.9856,1.8416,-2.2439;-1.0005,3.3064,.7186;-.2224,3.4385,.1426;2.9239,2.155,.7984;2.2692,2.0397,1.518;-2.4237,1.8622,-1.2168;-1.9922,2.2753,-.443;-2.5532,.9303,-.9814;-1.8155,-3.2087,-.3544;-1.1331,-3.1992,-1.0541;-1.2926,-3.1688,.463;-2.9399,.2068,1.8754;-2.9715,1.1532,1.7018;-3.1591,-.2028,1.0094;-3.139,-.8923,-.5906;-4.0164,-1.1387,-.8985;-2.6307,-1.7397,-.5166;2.3048,-3.2501,.0872;2.6806,-2.353,.0625;1.7745,-3.2954,-.7264;.579,-.3959,-1.2395;.3287,.3886,-1.7915;.121,-.301,-.3772;.1675,-2.9271,1.7226;.3232,-3.317,2.5883;.9865,-3.0872,1.1949;-.2964,-.2859,1.3799;-.1151,-1.223,1.6157;-1.241,-.1256,1.6012;.3716,-2.9421,-2.0217;.4192,-1.9731,-1.8422;.3993,-3.0355,-2.979;.8615,1.7916,2.5729;.9831,1.6301,3.5131;1.6614,4.2796,-1.0966;.4896,.9565,2.2021;1.9389,2.9589,-.3109; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1472.7988027221 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.116e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2835,3.4179,-.8964;-.6414,2.815,1.4689;3.0496,1.2555,.4423;3.0777,-.4675,-.2592;3.7036,-.4703,-.991;-.0964,1.766,-2.6551;.4461,2.4009,-2.1494;2.1901,-.3915,-.6862;-.9856,1.8416,-2.2439;-1.0005,3.3064,.7186;-.2224,3.4385,.1426;2.9239,2.155,.7984;2.2692,2.0397,1.518;-2.4237,1.8622,-1.2168;-1.9922,2.2753,-.443;-2.5532,.9303,-.9814;-1.8155,-3.2087,-.3544;-1.1331,-3.1992,-1.0541;-1.2926,-3.1688,.463;-2.9399,.2068,1.8754;-2.9715,1.1532,1.7018;-3.1591,-.2028,1.0094;-3.139,-.8923,-.5906;-4.0164,-1.1387,-.8985;-2.6307,-1.7397,-.5166;2.3048,-3.2501,.0872;2.6806,-2.353,.0625;1.7745,-3.2954,-.7264;.579,-.3959,-1.2395;.3287,.3886,-1.7915;.121,-.301,-.3772;.1675,-2.9271,1.7226;.3232,-3.317,2.5883;.9865,-3.0872,1.1949;-.2964,-.2859,1.3799;-.1151,-1.223,1.6157;-1.241,-.1256,1.6012;.3716,-2.9421,-2.0217;.4192,-1.9731,-1.8422;.3993,-3.0355,-2.979;.8615,1.7916,2.5729;.9831,1.6301,3.5131;1.6614,4.2796,-1.0966;.4896,.9565,2.2021;1.9389,2.9589,-.3109; 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 3226 GEPOL Volume 1725.1926 GEPOL Surface-area 1330.0766 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34211609 1472.79880272 -2617.14091881 -4515.04356657 1897.90264776 -0.09839455 -2281.42249087 1137.08037478 2.00638630 75.000002616976 75.000002616976 150.000005233951 -75.160838613941 -6.713072383365 -81.873910997306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8450 48.8975 48.9208 49.0003 49.0500 49.0948 49.1803 49.2411 49.2655 49.3367 49.4646 49.6053 49.7706 50.1269 50.7239 50.8698 51.1592 51.4980 51.5785 52.6429 52.8521 53.1023 53.2686 53.4237 53.6134 53.8213 54.0048 54.3983 54.4682 54.7420 54.8580 55.4650 55.8411 56.3045 57.2850 67.6289 68.0595 68.3377 68.6145 69.0208 69.1396 69.6058 69.6693 69.9229 69.9979 70.2419 70.5997 70.8678 71.3880 72.6673 73.4235 73.5927 74.0912 74.2889 74.3742 74.6031 74.8601 74.8871 75.1767 75.2019 75.3764 75.8045 75.9965 76.1897 76.6223 687.1301 687.4811 689.4763 690.2245 691.5240 692.6198 693.4907 694.1208 694.1853 694.9938 695.7785 696.1073 696.5269 697.0012 697.9018 -0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.902484 0.444828 0.450132 -0.899266 0.464233 -0.946713 0.454971 0.470381 0.450704 -0.930010 0.453401 -0.945405 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9025 0.4448 0.4501 -0.8993 0.4642 -0.9467 0.4550 0.4704 0.4507 -0.9300 0.4534 -0.9454 0.4552 -0.9417 0.4516 0.4535 -0.9336 0.4563 0.4539 -0.9129 0.4569 0.4651 -0.9071 0.4659 0.4709 -0.9215 0.4501 0.4521 -0.9396 0.4647 0.4664 -0.8996 0.4705 0.4672 -0.9376 0.4707 0.4599 -0.9043 0.4753 0.4671 -0.9104 0.4631 0.4671 0.4730 0.4670 1.6794 0.8152 0.8212 1.6807 0.7691 1.6046 0.8153 0.8019 0.8244 1.6023 0.8182 1.5995 0.8177 1.5952 0.8222 0.8140 1.6152 0.8157 0.8117 1.6339 0.7803 0.8072 1.6696 0.7673 0.8065 1.6244 0.8183 0.8141 1.6491 0.8184 0.8047 1.6824 0.7641 0.8073 1.6512 0.8025 0.8168 1.6764 0.7945 0.7679 1.6567 0.7713 0.7664 0.7976 0.8102 1.6794 0.8152 0.8212 1.6807 0.7691 1.6046 0.8153 0.8019 0.8244 1.6023 0.8182 1.5995 0.8177 1.5952 0.8222 0.8140 1.6152 0.8157 0.8117 1.6339 0.7803 0.8072 1.6696 0.7673 0.8065 1.6244 0.8183 0.8141 1.6491 0.8184 0.8047 1.6824 0.7641 0.8073 1.6512 0.8025 0.8168 1.6764 0.7945 0.7679 1.6567 0.7713 0.7664 0.7976 0.8102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1217 0.1297 0.7646 0.6236 0.7375 0.1277 0.6927 0.7691 0.6352 0.1131 0.6916 0.6698 0.1957 0.1593 0.1545 0.6870 0.1354 0.6766 0.1833 0.1411 0.6818 0.7111 0.6827 0.7112 0.1746 0.1340 0.7706 0.6612 0.1675 0.1430 0.7660 0.6271 0.7055 0.7079 0.1688 0.1067 0.6188 0.6580 0.1500 0.1393 0.7616 0.6364 0.1490 0.6494 0.6452 0.1558 0.6367 0.7650 0.7689 0.6362 0 6 0 10 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 26 5 6 5 8 5 29 7 28 8 13 9 10 9 14 11 12 11 44 12 40 13 14 13 15 16 17 16 18 16 24 17 37 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021139385 -1144.216882129919 0.91060 0.11374 1.02434 -0.77501 -0.47850 -1.25351 0.49372 0.13223 0.62596 1.73563 4.41161 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2845,3.4174,-.8942;-.6423,2.8144,1.4688;3.0498,1.2537,.4423;3.0767,-.4677,-.2615;3.7019,-.4699,-.9938;-.0962,1.768,-2.6553;.4461,2.4024,-2.1489;2.1888,-.3906,-.6876;-.9855,1.843,-2.2443;-1.0006,3.307,.7191;-.2225,3.4375,.1425;2.9248,2.1529,.7995;2.2701,2.0374,1.5191;-2.424,1.8637,-1.2168;-1.9921,2.2769,-.4432;-2.5528,.9318,-.9814;-1.8147,-3.2099,-.3523;-1.1324,-3.2009,-1.0522;-1.2916,-3.1688,.465;-2.9413,.2071,1.8737;-2.9732,1.1533,1.6984;-3.1605,-.2042,1.0083;-3.1394,-.894,-.5912;-4.0166,-1.1408,-.8994;-2.6308,-1.7412,-.5169;2.3053,-3.2488,.0876;2.681,-2.3517,.0621;1.7748,-3.295,-.7257;.5777,-.3958,-1.2411;.3283,.3893,-1.7927;.1195,-.3008,-.3789;.1693,-2.9243,1.7242;.3257,-3.3134,2.5901;.9871,-3.0864,1.1953;-.2973,-.2842,1.3783;-.1157,-1.2212,1.6148;-1.2418,-.1239,1.6001;.3713,-2.9432,-2.0212;.4183,-1.974,-1.8424;.3988,-3.0373,-2.9783;.8632,1.79,2.5741;.9855,1.6273,3.514;1.6626,4.2791,-1.094;.489,.9561,2.2028;1.9399,2.9579,-.309; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1472.7566708111 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.117e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2845,3.4174,-.8942;-.6423,2.8144,1.4688;3.0498,1.2537,.4423;3.0767,-.4677,-.2615;3.7019,-.4699,-.9938;-.0962,1.768,-2.6553;.4461,2.4024,-2.1489;2.1888,-.3906,-.6876;-.9855,1.843,-2.2443;-1.0006,3.307,.7191;-.2225,3.4375,.1425;2.9248,2.1529,.7995;2.2701,2.0374,1.5191;-2.424,1.8637,-1.2168;-1.9921,2.2769,-.4432;-2.5528,.9318,-.9814;-1.8147,-3.2099,-.3523;-1.1324,-3.2009,-1.0522;-1.2916,-3.1688,.465;-2.9413,.2071,1.8737;-2.9732,1.1533,1.6984;-3.1605,-.2042,1.0083;-3.1394,-.894,-.5912;-4.0166,-1.1408,-.8994;-2.6308,-1.7412,-.5169;2.3053,-3.2488,.0876;2.681,-2.3517,.0621;1.7748,-3.295,-.7257;.5777,-.3958,-1.2411;.3283,.3893,-1.7927;.1195,-.3008,-.3789;.1693,-2.9243,1.7242;.3257,-3.3134,2.5901;.9871,-3.0864,1.1953;-.2973,-.2842,1.3783;-.1157,-1.2212,1.6148;-1.2418,-.1239,1.6001;.3713,-2.9432,-2.0212;.4183,-1.974,-1.8424;.3988,-3.0373,-2.9783;.8632,1.79,2.5741;.9855,1.6273,3.514;1.6626,4.2791,-1.094;.489,.9561,2.2028;1.9399,2.9579,-.309; 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 3226 GEPOL Volume 1725.2475 GEPOL Surface-area 1330.2694 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34209128 1472.75667081 -2617.09876209 -4514.95586704 1897.85710495 -0.09841486 -2281.42256581 1137.08047453 2.00638619 75.000002086806 75.000002086806 150.000004173611 -75.160820786009 -6.713040171759 -81.873860957767 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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48.8457 48.8973 48.9195 49.0001 49.0506 49.0951 49.1800 49.2413 49.2662 49.3368 49.4647 49.6069 49.7705 50.1267 50.7231 50.8687 51.1577 51.4951 51.5789 52.6446 52.8534 53.1020 53.2683 53.4216 53.6113 53.8185 54.0043 54.4010 54.4704 54.7426 54.8580 55.4621 55.8401 56.3017 57.2851 67.6332 68.0543 68.3343 68.6109 69.0171 69.1365 69.6044 69.6673 69.9234 69.9989 70.2396 70.6084 70.8592 71.3868 72.6684 73.4324 73.5946 74.0931 74.2823 74.3724 74.6002 74.8565 74.8852 75.1798 75.2028 75.3830 75.8038 75.9973 76.1851 76.6195 687.1313 687.4815 689.4724 690.2245 691.5205 692.6178 693.4927 694.1201 694.1827 694.9943 695.7780 696.1042 696.5257 697.0001 697.8995 -0.0000000 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.902501 0.444825 0.450169 -0.899204 0.464271 -0.946636 0.454976 0.470383 0.450683 -0.929901 0.453472 -0.945502 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1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9025 0.4448 0.4502 -0.8992 0.4643 -0.9466 0.4550 0.4704 0.4507 -0.9299 0.4535 -0.9455 0.4552 -0.9415 0.4517 0.4534 -0.9336 0.4563 0.4539 -0.9130 0.4569 0.4650 -0.9071 0.4658 0.4709 -0.9216 0.4502 0.4521 -0.9396 0.4647 0.4664 -0.8996 0.4705 0.4672 -0.9376 0.4707 0.4599 -0.9042 0.4752 0.4671 -0.9105 0.4630 0.4671 0.4730 0.4670 1.6794 0.8151 0.8212 1.6809 0.7690 1.6047 0.8153 0.8019 0.8244 1.6025 0.8181 1.5994 0.8177 1.5953 0.8221 0.8140 1.6152 0.8157 0.8117 1.6339 0.7803 0.8072 1.6695 0.7674 0.8066 1.6244 0.8183 0.8141 1.6492 0.8184 0.8047 1.6824 0.7641 0.8073 1.6512 0.8025 0.8169 1.6765 0.7945 0.7679 1.6564 0.7713 0.7664 0.7976 0.8102 1.6794 0.8151 0.8212 1.6809 0.7690 1.6047 0.8153 0.8019 0.8244 1.6025 0.8181 1.5994 0.8177 1.5953 0.8221 0.8140 1.6152 0.8157 0.8117 1.6339 0.7803 0.8072 1.6695 0.7674 0.8066 1.6244 0.8183 0.8141 1.6492 0.8184 0.8047 1.6823 0.7641 0.8073 1.6512 0.8025 0.8169 1.6765 0.7945 0.7679 1.6564 0.7713 0.7664 0.7976 0.8102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1216 0.1298 0.7646 0.6235 0.7378 0.1278 0.6927 0.7690 0.6351 0.1132 0.6916 0.6700 0.1955 0.1593 0.1543 0.6869 0.1354 0.6764 0.1833 0.1413 0.6817 0.7115 0.6827 0.7113 0.1745 0.1340 0.7706 0.6611 0.1675 0.1431 0.7661 0.6273 0.7053 0.7079 0.1688 0.1067 0.6190 0.6581 0.1499 0.1393 0.7616 0.6364 0.1491 0.6493 0.6453 0.1558 0.6369 0.7650 0.7689 0.6362 0 6 0 10 0 42 0 44 1 9 2 3 2 11 3 4 3 7 3 26 5 6 5 8 5 29 7 28 8 13 9 10 9 14 11 12 11 44 12 40 13 14 13 15 16 17 16 18 16 24 17 37 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021138351 -1144.216889739423 0.90772 0.11381 1.02153 -0.77965 -0.47790 -1.25755 0.49047 0.13062 0.62109 1.73514 4.41038 Orca 5.0.4 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2845,3.4174,-.8942;-.6423,2.8144,1.4688;3.0498,1.2537,.4423;3.0767,-.4677,-.2615;3.7019,-.4699,-.9938;-.0962,1.768,-2.6553;.4461,2.4024,-2.1489;2.1888,-.3906,-.6876;-.9855,1.843,-2.2443;-1.0006,3.307,.7191;-.2225,3.4375,.1425;2.9248,2.1529,.7995;2.2701,2.0374,1.5191;-2.424,1.8637,-1.2168;-1.9921,2.2769,-.4432;-2.5528,.9318,-.9814;-1.8147,-3.2099,-.3523;-1.1324,-3.2009,-1.0522;-1.2916,-3.1688,.465;-2.9413,.2071,1.8737;-2.9732,1.1533,1.6984;-3.1605,-.2042,1.0083;-3.1394,-.894,-.5912;-4.0166,-1.1408,-.8994;-2.6308,-1.7412,-.5169;2.3053,-3.2488,.0876;2.681,-2.3517,.0621;1.7748,-3.295,-.7257;.5777,-.3958,-1.2411;.3283,.3893,-1.7927;.1195,-.3008,-.3789;.1693,-2.9243,1.7242;.3257,-3.3134,2.5901;.9871,-3.0864,1.1953;-.2973,-.2842,1.3783;-.1157,-1.2212,1.6148;-1.2418,-.1239,1.6001;.3713,-2.9432,-2.0212;.4183,-1.974,-1.8424;.3988,-3.0373,-2.9783;.8632,1.79,2.5741;.9855,1.6273,3.514;1.6626,4.2791,-1.094;.489,.9561,2.2028;1.9399,2.9579,-.309; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1472.7566708111 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.117e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:1.2845,3.4174,-.8942;-.6423,2.8144,1.4688;3.0498,1.2537,.4423;3.0767,-.4677,-.2615;3.7019,-.4699,-.9938;-.0962,1.768,-2.6553;.4461,2.4024,-2.1489;2.1888,-.3906,-.6876;-.9855,1.843,-2.2443;-1.0006,3.307,.7191;-.2225,3.4375,.1425;2.9248,2.1529,.7995;2.2701,2.0374,1.5191;-2.424,1.8637,-1.2168;-1.9921,2.2769,-.4432;-2.5528,.9318,-.9814;-1.8147,-3.2099,-.3523;-1.1324,-3.2009,-1.0522;-1.2916,-3.1688,.465;-2.9413,.2071,1.8737;-2.9732,1.1533,1.6984;-3.1605,-.2042,1.0083;-3.1394,-.894,-.5912;-4.0166,-1.1408,-.8994;-2.6308,-1.7412,-.5169;2.3053,-3.2488,.0876;2.681,-2.3517,.0621;1.7748,-3.295,-.7257;.5777,-.3958,-1.2411;.3283,.3893,-1.7927;.1195,-.3008,-.3789;.1693,-2.9243,1.7242;.3257,-3.3134,2.5901;.9871,-3.0864,1.1953;-.2973,-.2842,1.3783;-.1157,-1.2212,1.6148;-1.2418,-.1239,1.6001;.3713,-2.9432,-2.0212;.4183,-1.974,-1.8424;.3988,-3.0373,-2.9783;.8632,1.79,2.5741;.9855,1.6273,3.514;1.6626,4.2791,-1.094;.489,.9561,2.2028;1.9399,2.9579,-.309; 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 3226 GEPOL Volume 1725.2475 GEPOL Surface-area 1330.2694 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34208700 1472.75667081 -2617.09875782 -4514.95586825 1897.85711044 -0.09840731 -2281.42260780 1137.08052080 2.00638615 75.000002075216 75.000002075216 150.000004150432 -75.160850543248 -6.713039811048 -81.873890354296 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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