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:1.6432,2.7019,-.2946;-1.6421,3.5286,.4538;-.3141,5.0755,-.1439;3.619,-.9114,.197;4.5711,-1.0497,.1983;2.8537,.2573,-2.1424;3.0599,1.1811,-1.9586;3.4136,-.5006,-.6736;1.8951,.2038,-1.9773;-2.4554,2.97,.3689;-3.1991,3.5809,.4191;-.2334,4.4341,.5702;.4725,3.8157,.2674;-2.4159,1.0897,-1.681;-2.4535,1.8219,-1.0356;-2.8325,.3406,-1.2134;-1.8932,-3.1637,-.3149;-1.2588,-2.943,-1.0243;-1.3394,-3.1486,.4866;-2.5511,.6985,1.9672;-2.5379,1.5488,1.4858;-2.935,.071,1.3264;-3.4001,-.9733,-.0981;-4.3212,-1.2449,-.1597;-2.8632,-1.8019,-.1809;2.0699,-3.2217,-.0794;2.6559,-2.4506,.0493;1.5184,-2.9874,-.8481;.1114,.2621,-1.2132;-.7899,.5919,-1.4566;.0751,.1166,-.2387;.0782,-2.8517,1.6812;.2428,-3.3125,2.5108;.8576,-3.0426,1.1004;-.0059,-.114,1.5069;.0101,-1.0828,1.6497;-.9134,.1902,1.7483;.1799,-2.3515,-1.9835;.1528,-1.3901,-1.7697;.2113,-2.4085,-2.944;2.4345,1.1128,1.8037;2.9586,.4515,1.317;1.1003,2.0435,-.7518;1.5449,.7066,1.8431;1.9968,2.204,.4782; 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 1462.2380216181 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 3.104e-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 0.041 sec Total time needed 0.059 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:1.6432,2.7019,-.2946;-1.6421,3.5286,.4538;-.3141,5.0755,-.1439;3.619,-.9114,.197;4.5711,-1.0497,.1983;2.8537,.2573,-2.1424;3.0599,1.1811,-1.9586;3.4136,-.5006,-.6736;1.8951,.2038,-1.9773;-2.4554,2.97,.3689;-3.1991,3.5809,.4191;-.2334,4.4341,.5702;.4725,3.8157,.2674;-2.4159,1.0897,-1.681;-2.4535,1.8219,-1.0356;-2.8325,.3406,-1.2134;-1.8932,-3.1637,-.3149;-1.2588,-2.943,-1.0243;-1.3394,-3.1486,.4866;-2.5511,.6985,1.9672;-2.5379,1.5488,1.4858;-2.935,.071,1.3264;-3.4001,-.9733,-.0981;-4.3212,-1.2449,-.1597;-2.8632,-1.8019,-.1809;2.0699,-3.2217,-.0794;2.6559,-2.4506,.0493;1.5184,-2.9874,-.8481;.1114,.2621,-1.2132;-.7899,.5919,-1.4566;.0751,.1166,-.2387;.0782,-2.8517,1.6812;.2428,-3.3125,2.5108;.8576,-3.0426,1.1004;-.0059,-.114,1.5069;.0101,-1.0828,1.6497;-.9134,.1902,1.7483;.1799,-2.3515,-1.9835;.1528,-1.3901,-1.7697;.2113,-2.4085,-2.944;2.4345,1.1128,1.8037;2.9586,.4515,1.317;1.1003,2.0435,-.7518;1.5449,.7066,1.8431;1.9968,2.204,.4782; 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 3218 GEPOL Volume 1718.8280 GEPOL Surface-area 1314.7283 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34642417 1462.23802162 -2606.58444579 -4494.23306123 1887.64861544 -0.09830171 -2281.40387433 1137.05745016 2.00641038 74.999974600036 74.999974600036 149.999949200073 -75.157908811328 -6.713622009227 -81.871530820555 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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3.6630 4.3107 4.3871 4.7095 5.0489 5.2896 5.9057 6.2673 6.4584 6.4768 6.8883 7.0377 7.6204 8.2943 8.3584 8.7093 8.8235 8.9765 9.0818 9.2466 9.4223 9.5029 9.6156 9.6421 9.8245 10.0278 10.1481 10.3487 21.7589 22.1170 22.4120 22.5220 22.7001 22.9425 23.2054 23.3133 23.5249 23.7784 23.8565 24.3540 24.5736 24.6547 24.9364 24.9948 25.1572 25.2853 25.6065 25.6937 25.7843 25.9316 26.4219 26.5791 26.8020 26.9984 27.2665 27.4627 27.5471 27.7985 28.0348 28.1492 28.5396 28.7335 28.9300 28.9985 29.3518 29.7816 29.9128 30.0833 30.4320 30.5432 30.6713 30.8510 30.9736 31.3758 31.5469 31.9005 31.9572 32.0509 32.1691 32.3802 32.7214 33.0901 33.2117 33.3669 33.4291 33.7248 34.0189 34.1098 34.4131 34.7363 35.4463 36.0331 36.1796 36.3274 36.9035 37.6543 38.2484 38.5519 39.4299 39.7666 40.2495 40.4234 41.0138 46.4289 47.2829 47.4223 47.8297 48.0514 48.1422 48.1779 48.1941 48.2515 48.3205 48.3546 48.4617 48.4705 48.4980 48.5129 48.5607 48.5703 48.5909 48.6147 48.6486 48.6556 48.6996 48.7042 48.7657 48.7951 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0.464090 -0.945791 0.454555 0.453926 -0.936373 0.455879 0.455113 -0.946238 0.455285 0.453071 -0.903333 0.466637 0.471130 -0.940703 0.455342 0.453548 -0.935858 0.462799 0.461816 -0.900447 0.469248 0.467553 -0.940560 0.463906 0.459819 -0.898217 0.473579 0.469243 -0.943617 0.447415 0.445947 0.455664 0.451229 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 8.9290 0.5282 0.5406 8.8932 0.5311 8.8971 0.5418 0.5328 0.5312 8.9017 0.5329 8.9161 0.5359 8.9458 0.5454 0.5461 8.9364 0.5441 0.5449 8.9462 0.5447 0.5469 8.9033 0.5334 0.5289 8.9407 0.5447 0.5465 8.9359 0.5372 0.5382 8.9004 0.5308 0.5324 8.9406 0.5361 0.5402 8.8982 0.5264 0.5308 8.9436 0.5526 0.5541 0.5443 0.5488 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 -0.9290 0.4718 0.4594 -0.8932 0.4689 -0.8971 0.4582 0.4672 0.4688 -0.9017 0.4671 -0.9161 0.4641 -0.9458 0.4546 0.4539 -0.9364 0.4559 0.4551 -0.9462 0.4553 0.4531 -0.9033 0.4666 0.4711 -0.9407 0.4553 0.4535 -0.9359 0.4628 0.4618 -0.9004 0.4692 0.4676 -0.9406 0.4639 0.4598 -0.8982 0.4736 0.4692 -0.9436 0.4474 0.4459 0.4557 0.4512 1.6201 0.8043 0.7730 1.6929 0.7649 1.6549 0.7837 0.8057 0.7950 1.6830 0.7661 1.6301 0.8116 1.6021 0.8168 0.8174 1.6126 0.8144 0.8131 1.6000 0.8157 0.8175 1.6799 0.7667 0.8054 1.6040 0.8170 0.8146 1.6639 0.8169 0.8131 1.6837 0.7653 0.8068 1.6440 0.8086 0.8191 1.6870 0.7983 0.7654 1.5999 0.8215 0.8172 0.8152 0.8267 1.6201 0.8043 0.7730 1.6929 0.7649 1.6549 0.7837 0.8057 0.7950 1.6830 0.7661 1.6301 0.8116 1.6021 0.8168 0.8174 1.6126 0.8144 0.8131 1.6000 0.8157 0.8175 1.6799 0.7667 0.8054 1.6040 0.8170 0.8146 1.6639 0.8169 0.8131 1.6837 0.7653 0.8068 1.6440 0.8086 0.8191 1.6870 0.7983 0.7654 1.5999 0.8215 0.8172 0.8152 0.8267 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1646 0.7220 0.6632 0.6246 0.1776 0.7739 0.7641 0.6421 0.1316 0.1179 0.7618 0.1596 0.7007 0.7646 0.1270 0.1273 0.6474 0.6880 0.6875 0.1802 0.1275 0.6887 0.6988 0.1794 0.1266 0.1150 0.6875 0.6908 0.1771 0.1246 0.7649 0.6233 0.6853 0.6966 0.1779 0.1179 0.6337 0.6469 0.1503 0.1567 0.7626 0.6264 0.1426 0.6616 0.6392 0.1279 0.6391 0.7631 0.7042 0.6863 0.1643 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 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 40 44 -0.020891091 -1144.219814886446 -0.61012 0.11160 -0.49852 0.19227 -0.17861 0.01367 -1.34686 -0.23059 -1.57745 1.65441 4.20516 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:1.6454,2.7081,-.2937;-1.6415,3.5274,.4556;-.3114,5.0764,-.1417;3.6176,-.9113,.2;4.5702,-1.0491,.1971;2.85,.252,-2.1398;3.0636,1.1749,-1.9638;3.409,-.5013,-.6707;1.8939,.2078,-1.97;-2.4559,2.9699,.3702;-3.1988,3.5798,.4184;-.236,4.4342,.5714;.4745,3.8169,.2741;-2.4101,1.0881,-1.6804;-2.4523,1.8205,-1.035;-2.834,.3411,-1.2144;-1.893,-3.1654,-.315;-1.2606,-2.9413,-1.0247;-1.3372,-3.1501,.4849;-2.5489,.6968,1.9675;-2.538,1.5476,1.487;-2.9375,.0714,1.3262;-3.4001,-.9743,-.098;-4.3206,-1.2465,-.1613;-2.8621,-1.803,-.1791;2.0668,-3.2204,-.079;2.6554,-2.4501,.0447;1.5176,-2.9869,-.8496;.1127,.2574,-1.2137;-.7876,.5894,-1.4559;.0775,.1142,-.2391;.0774,-2.8494,1.6812;.2412,-3.3084,2.511;.858,-3.039,1.102;-.0061,-.1135,1.5037;.0106,-1.0821,1.65;-.9131,.1904,1.7463;.1781,-2.354,-1.9846;.1541,-1.3926,-1.7721;.2104,-2.4112,-2.9446;2.4335,1.1151,1.7995;2.9581,.4521,1.3159;1.1007,2.0522,-.753;1.5451,.7077,1.8408;1.9948,2.2067,.4776; 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 1462.5680620995 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 3.100e-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 0.027 sec Total time needed 0.044 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:1.6454,2.7081,-.2937;-1.6415,3.5274,.4556;-.3114,5.0764,-.1417;3.6176,-.9113,.2;4.5702,-1.0491,.1971;2.85,.252,-2.1398;3.0636,1.1749,-1.9638;3.409,-.5013,-.6707;1.8939,.2078,-1.97;-2.4559,2.9699,.3702;-3.1988,3.5798,.4184;-.236,4.4342,.5714;.4745,3.8169,.2741;-2.4101,1.0881,-1.6804;-2.4523,1.8205,-1.035;-2.834,.3411,-1.2144;-1.893,-3.1654,-.315;-1.2606,-2.9413,-1.0247;-1.3372,-3.1501,.4849;-2.5489,.6968,1.9675;-2.538,1.5476,1.487;-2.9375,.0714,1.3262;-3.4001,-.9743,-.098;-4.3206,-1.2465,-.1613;-2.8621,-1.803,-.1791;2.0668,-3.2204,-.079;2.6554,-2.4501,.0447;1.5176,-2.9869,-.8496;.1127,.2574,-1.2137;-.7876,.5894,-1.4559;.0775,.1142,-.2391;.0774,-2.8494,1.6812;.2412,-3.3084,2.511;.858,-3.039,1.102;-.0061,-.1135,1.5037;.0106,-1.0821,1.65;-.9131,.1904,1.7463;.1781,-2.354,-1.9846;.1541,-1.3926,-1.7721;.2104,-2.4112,-2.9446;2.4335,1.1151,1.7995;2.9581,.4521,1.3159;1.1007,2.0522,-.753;1.5451,.7077,1.8408;1.9948,2.2067,.4776; 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 3216 GEPOL Volume 1718.2022 GEPOL Surface-area 1314.3517 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34644725 1462.56806210 -2606.91450935 -4494.90867931 1887.99416996 -0.09806332 -2281.41915302 1137.07270577 2.00639690 74.999974693113 74.999974693113 149.999949386225 -75.159956490258 -6.713910688824 -81.873867179082 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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3.6666 4.3180 4.3902 4.7106 5.0549 5.2949 5.9126 6.2715 6.4642 6.4784 6.9002 7.0275 7.6302 8.3043 8.3577 8.7092 8.8374 8.9829 9.0906 9.2555 9.4287 9.4901 9.6292 9.6586 9.8358 10.0366 10.1564 10.3517 21.7488 22.1135 22.4100 22.5155 22.6872 22.9456 23.1943 23.3141 23.5214 23.7738 23.8508 24.3484 24.5676 24.6586 24.9359 24.9982 25.1590 25.2848 25.6041 25.6927 25.7824 25.9312 26.4328 26.5671 26.8076 27.0075 27.2674 27.4683 27.5572 27.8082 28.0342 28.1528 28.5454 28.7363 28.9348 29.0033 29.3570 29.7824 29.9167 30.1019 30.4364 30.5547 30.6746 30.8525 30.9855 31.4065 31.5542 31.9149 31.9589 32.0569 32.1785 32.3786 32.7248 33.0908 33.2067 33.3662 33.4345 33.7451 34.0289 34.1053 34.4092 34.7488 35.4716 36.0017 36.1819 36.3408 36.9145 37.6507 38.2403 38.5494 39.4333 39.7492 40.2444 40.4214 41.0068 46.4388 47.2850 47.4240 47.8313 48.0442 48.1370 48.1784 48.1917 48.2488 48.3170 48.3500 48.4605 48.4690 48.4936 48.5099 48.5578 48.5707 48.5874 48.6140 48.6441 48.6524 48.6953 48.7028 48.7622 48.7949 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0.464154 -0.945396 0.454546 0.453911 -0.936442 0.455900 0.455088 -0.945998 0.455258 0.453066 -0.903332 0.466576 0.471054 -0.940606 0.455267 0.453528 -0.936474 0.462945 0.461837 -0.900491 0.469226 0.467747 -0.940817 0.463935 0.459885 -0.898309 0.473610 0.469168 -0.943669 0.447537 0.445744 0.455680 0.451482 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 8.9286 0.5280 0.5406 8.8933 0.5311 8.8976 0.5416 0.5326 0.5309 8.9020 0.5331 8.9162 0.5358 8.9454 0.5455 0.5461 8.9364 0.5441 0.5449 8.9460 0.5447 0.5469 8.9033 0.5334 0.5289 8.9406 0.5447 0.5465 8.9365 0.5371 0.5382 8.9005 0.5308 0.5323 8.9408 0.5361 0.5401 8.8983 0.5264 0.5308 8.9437 0.5525 0.5543 0.5443 0.5485 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 -0.9286 0.4720 0.4594 -0.8933 0.4689 -0.8976 0.4584 0.4674 0.4691 -0.9020 0.4669 -0.9162 0.4642 -0.9454 0.4545 0.4539 -0.9364 0.4559 0.4551 -0.9460 0.4553 0.4531 -0.9033 0.4666 0.4711 -0.9406 0.4553 0.4535 -0.9365 0.4629 0.4618 -0.9005 0.4692 0.4677 -0.9408 0.4639 0.4599 -0.8983 0.4736 0.4692 -0.9437 0.4475 0.4457 0.4557 0.4515 1.6204 0.8042 0.7730 1.6930 0.7650 1.6545 0.7832 0.8055 0.7951 1.6824 0.7662 1.6301 0.8115 1.6028 0.8167 0.8172 1.6126 0.8144 0.8131 1.6005 0.8156 0.8174 1.6798 0.7667 0.8054 1.6042 0.8171 0.8146 1.6630 0.8168 0.8132 1.6838 0.7653 0.8066 1.6438 0.8086 0.8191 1.6869 0.7983 0.7655 1.6000 0.8215 0.8170 0.8152 0.8265 1.6204 0.8042 0.7730 1.6930 0.7650 1.6545 0.7832 0.8055 0.7951 1.6824 0.7662 1.6301 0.8115 1.6028 0.8167 0.8172 1.6126 0.8144 0.8131 1.6005 0.8156 0.8174 1.6798 0.7667 0.8054 1.6042 0.8171 0.8146 1.6630 0.8168 0.8132 1.6838 0.7653 0.8066 1.6438 0.8086 0.8191 1.6869 0.7983 0.7655 1.6000 0.8215 0.8170 0.8152 0.8265 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1649 0.7233 0.6628 0.6243 0.1778 0.7738 0.7641 0.6416 0.1318 0.1183 0.7622 0.1598 0.6998 0.7646 0.1268 0.1272 0.6470 0.6881 0.6877 0.1805 0.1273 0.6886 0.6988 0.1794 0.1267 0.1152 0.6877 0.6908 0.1774 0.1245 0.7650 0.6232 0.6852 0.6966 0.1781 0.1180 0.6333 0.6466 0.1506 0.1571 0.7626 0.6260 0.1429 0.6613 0.6390 0.1278 0.6389 0.7632 0.7038 0.6863 0.1646 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 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 40 44 -0.020898510 -1144.219843691538 -0.60158 0.11360 -0.48798 0.20651 -0.17759 0.02892 -1.35016 -0.22934 -1.57950 1.65341 4.20265 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:1.648,2.7195,-.2914;-1.6403,3.528,.4563;-.3137,5.0806,-.1295;3.6137,-.9112,.2036;4.5667,-1.0484,.1981;2.8456,.2438,-2.1359;3.0653,1.1661,-1.9678;3.4039,-.5023,-.668;1.8913,.2063,-1.9601;-2.4548,2.9695,.373;-3.1991,3.5763,.4181;-.2377,4.4331,.5781;.4763,3.8206,.2768;-2.403,1.0868,-1.6811;-2.4442,1.8166,-1.0322;-2.8255,.339,-1.2139;-1.8933,-3.1661,-.3143;-1.2605,-2.9454,-1.0244;-1.3365,-3.1498,.4848;-2.5475,.6943,1.9697;-2.537,1.5442,1.4876;-2.9342,.0686,1.3268;-3.4,-.975,-.0972;-4.32,-1.2475,-.1623;-2.861,-1.8034,-.1816;2.0641,-3.2199,-.0798;2.6492,-2.4471,.046;1.5153,-2.9839,-.85;.1158,.2506,-1.216;-.7845,.5834,-1.4577;.0806,.1096,-.2409;.0771,-2.8438,1.6804;.24,-3.3004,2.5111;.855,-3.039,1.0992;-.0066,-.1118,1.4988;.0109,-1.0806,1.6468;-.9138,.1908,1.742;.1759,-2.3586,-1.9869;.1498,-1.3973,-1.775;.2078,-2.4153,-2.9468;2.4325,1.1194,1.7942;2.9559,.4557,1.31;1.1032,2.0656,-.7533;1.5438,.7135,1.8343;1.9974,2.2132,.4762; 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 1462.9980786101 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 3.090e-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 0.025 sec Total time needed 0.043 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:1.648,2.7195,-.2914;-1.6403,3.528,.4563;-.3137,5.0806,-.1295;3.6137,-.9112,.2036;4.5667,-1.0484,.1981;2.8456,.2438,-2.1359;3.0653,1.1661,-1.9678;3.4039,-.5023,-.668;1.8913,.2063,-1.9601;-2.4548,2.9695,.373;-3.1991,3.5763,.4181;-.2377,4.4331,.5781;.4763,3.8206,.2768;-2.403,1.0868,-1.6811;-2.4442,1.8166,-1.0322;-2.8255,.339,-1.2139;-1.8933,-3.1661,-.3143;-1.2605,-2.9454,-1.0244;-1.3365,-3.1498,.4848;-2.5475,.6943,1.9697;-2.537,1.5442,1.4876;-2.9342,.0686,1.3268;-3.4,-.975,-.0972;-4.32,-1.2475,-.1623;-2.861,-1.8034,-.1816;2.0641,-3.2199,-.0798;2.6492,-2.4471,.046;1.5153,-2.9839,-.85;.1158,.2506,-1.216;-.7845,.5834,-1.4577;.0806,.1096,-.2409;.0771,-2.8438,1.6804;.24,-3.3004,2.5111;.855,-3.039,1.0992;-.0066,-.1118,1.4988;.0109,-1.0806,1.6468;-.9138,.1908,1.742;.1759,-2.3586,-1.9869;.1498,-1.3973,-1.775;.2078,-2.4153,-2.9468;2.4325,1.1194,1.7942;2.9559,.4557,1.31;1.1032,2.0656,-.7533;1.5438,.7135,1.8343;1.9974,2.2132,.4762; 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 3216 GEPOL Volume 1717.5565 GEPOL Surface-area 1314.1211 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34651951 1462.99807861 -2607.34459812 -4495.74291290 1888.39831478 -0.09827185 -2281.42486712 1137.07834761 2.00639197 74.999968291109 74.999968291109 149.999936582219 -75.160825689801 -6.714199210995 -81.875024900796 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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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 40 44 -0.020915924 -1144.219883270985 -0.59722 0.11565 -0.48157 0.21360 -0.17693 0.03667 -1.36522 -0.22748 -1.59270 1.66432 4.23036 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:1.6498,2.7295,-.2911;-1.6388,3.5267,.4617;-.3149,5.0823,-.1225;3.6097,-.9112,.2063;4.5628,-1.048,.2;2.8417,.2374,-2.1323;3.0674,1.1596,-1.9709;3.3997,-.5037,-.6661;1.8871,.206,-1.9541;-2.4531,2.9682,.3739;-3.1987,3.5735,.4179;-.2395,4.4336,.584;.4761,3.8223,.2829;-2.3961,1.0846,-1.6806;-2.439,1.8144,-1.0319;-2.8217,.3382,-1.2139;-1.8944,-3.1677,-.3144;-1.2622,-2.9465,-1.0249;-1.3368,-3.1503,.4843;-2.5463,.6914,1.9697;-2.537,1.5419,1.4885;-2.9347,.0672,1.3262;-3.3988,-.9758,-.0981;-4.319,-1.248,-.1634;-2.8603,-1.805,-.1782;2.0607,-3.2197,-.0797;2.6469,-2.4472,.0436;1.5125,-2.9845,-.8509;.1193,.2444,-1.2178;-.7799,.5809,-1.4592;.0844,.1067,-.242;.0752,-2.8404,1.679;.2381,-3.2946,2.5112;.8556,-3.032,1.1;-.0061,-.1109,1.4951;.0108,-1.0798,1.6436;-.9134,.1918,1.7388;.1732,-2.3633,-1.9889;.1506,-1.4017,-1.7767;.2057,-2.4195,-2.9489;2.4315,1.124,1.7886;2.9555,.4588,1.3067;1.1063,2.0767,-.7553;1.5434,.7171,1.8304;1.9987,2.2208,.4755; 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 1463.3686357323 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 3.083e-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:1.6498,2.7295,-.2911;-1.6388,3.5267,.4617;-.3149,5.0823,-.1225;3.6097,-.9112,.2063;4.5628,-1.048,.2;2.8417,.2374,-2.1323;3.0674,1.1596,-1.9709;3.3997,-.5037,-.6661;1.8871,.206,-1.9541;-2.4531,2.9682,.3739;-3.1987,3.5735,.4179;-.2395,4.4336,.584;.4761,3.8223,.2829;-2.3961,1.0846,-1.6806;-2.439,1.8144,-1.0319;-2.8217,.3382,-1.2139;-1.8944,-3.1677,-.3144;-1.2622,-2.9465,-1.0249;-1.3368,-3.1503,.4843;-2.5463,.6914,1.9697;-2.537,1.5419,1.4885;-2.9347,.0672,1.3262;-3.3988,-.9758,-.0981;-4.319,-1.248,-.1634;-2.8603,-1.805,-.1782;2.0607,-3.2197,-.0797;2.6469,-2.4472,.0436;1.5125,-2.9845,-.8509;.1193,.2444,-1.2178;-.7799,.5809,-1.4592;.0844,.1067,-.242;.0752,-2.8404,1.679;.2381,-3.2946,2.5112;.8556,-3.032,1.1;-.0061,-.1109,1.4951;.0108,-1.0798,1.6436;-.9134,.1918,1.7388;.1732,-2.3633,-1.9889;.1506,-1.4017,-1.7767;.2057,-2.4195,-2.9489;2.4315,1.124,1.7886;2.9555,.4588,1.3067;1.1063,2.0767,-.7553;1.5434,.7171,1.8304;1.9987,2.2208,.4755; 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 3214 GEPOL Volume 1716.9493 GEPOL Surface-area 1313.7412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34660722 1463.36863573 -2607.71524296 -4496.49390849 1888.77866553 -0.09820385 -2281.42330738 1137.07670016 2.00639351 74.999968980691 74.999968980691 149.999937961382 -75.160715637979 -6.714413002593 -81.875128640572 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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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 -0.9273 0.4721 0.4593 -0.8938 0.4687 -0.8986 0.4586 0.4678 0.4698 -0.9026 0.4668 -0.9165 0.4644 -0.9448 0.4544 0.4538 -0.9365 0.4559 0.4551 -0.9457 0.4552 0.4531 -0.9035 0.4666 0.4710 -0.9406 0.4552 0.4535 -0.9376 0.4633 0.4620 -0.9005 0.4694 0.4680 -0.9415 0.4641 0.4598 -0.8985 0.4736 0.4691 -0.9438 0.4478 0.4452 0.4556 0.4523 1.6215 0.8041 0.7730 1.6927 0.7651 1.6539 0.7824 0.8052 0.7952 1.6814 0.7664 1.6299 0.8112 1.6037 0.8168 0.8172 1.6128 0.8144 0.8131 1.6011 0.8157 0.8174 1.6796 0.7667 0.8054 1.6045 0.8171 0.8147 1.6616 0.8164 0.8131 1.6842 0.7652 0.8064 1.6432 0.8084 0.8192 1.6868 0.7984 0.7656 1.6002 0.8214 0.8163 0.8152 0.8258 1.6215 0.8041 0.7730 1.6927 0.7651 1.6539 0.7824 0.8052 0.7952 1.6814 0.7664 1.6299 0.8112 1.6037 0.8168 0.8172 1.6128 0.8144 0.8131 1.6011 0.8157 0.8174 1.6796 0.7667 0.8054 1.6045 0.8171 0.8147 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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 40 44 -0.020927434 -1144.219915423684 -0.58933 0.11560 -0.47373 0.22968 -0.17538 0.05430 -1.36114 -0.22553 -1.58667 1.65677 4.21118 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:1.6548,2.7482,-.2907;-1.637,3.5249,.4675;-.3175,5.0881,-.1041;3.6022,-.9107,.2115;4.5551,-1.0473,.203;2.8323,.2254,-2.1258;3.0728,1.1472,-1.9799;3.3904,-.5065,-.6628;1.8765,.2087,-1.9411;-2.4496,2.9639,.3766;-3.1983,3.5667,.4167;-.2431,4.4331,.5973;.4766,3.8271,.294;-2.3839,1.0805,-1.6787;-2.4292,1.8107,-1.0305;-2.8151,.3363,-1.2142;-1.8965,-3.1709,-.3131;-1.2656,-2.9507,-1.0256;-1.3379,-3.1496,.485;-2.5442,.6859,1.9695;-2.537,1.5377,1.4905;-2.9357,.0637,1.326;-3.3959,-.9774,-.0983;-4.3165,-1.2485,-.1662;-2.8585,-1.8071,-.18;2.055,-3.2192,-.0791;2.642,-2.4468,.0427;1.5085,-2.9871,-.8528;.1263,.2322,-1.2221;-.7709,.5756,-1.4634;.0924,.1024,-.2446;.0726,-2.8318,1.6772;.2349,-3.2823,2.5118;.8516,-3.0285,1.0974;-.0043,-.1076,1.4878;.0149,-1.0766,1.6382;-.9123,.1927,1.7332;.1683,-2.373,-1.992;.1499,-1.4109,-1.7791;.2018,-2.4291,-2.9522;2.4304,1.1338,1.7791;2.9547,.4657,1.301;1.1139,2.0992,-.7617;1.5424,.7263,1.8227;2.0003,2.2338,.4747; 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 1464.0906492529 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 3.072e-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 0.074 sec Total time needed 0.092 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:1.6548,2.7482,-.2907;-1.637,3.5249,.4675;-.3175,5.0881,-.1041;3.6022,-.9107,.2115;4.5551,-1.0473,.203;2.8323,.2254,-2.1258;3.0728,1.1472,-1.9799;3.3904,-.5065,-.6628;1.8765,.2087,-1.9411;-2.4496,2.9639,.3766;-3.1983,3.5667,.4167;-.2431,4.4331,.5973;.4766,3.8271,.294;-2.3839,1.0805,-1.6787;-2.4292,1.8107,-1.0305;-2.8151,.3363,-1.2142;-1.8965,-3.1709,-.3131;-1.2656,-2.9507,-1.0256;-1.3379,-3.1496,.485;-2.5442,.6859,1.9695;-2.537,1.5377,1.4905;-2.9357,.0637,1.326;-3.3959,-.9774,-.0983;-4.3165,-1.2485,-.1662;-2.8585,-1.8071,-.18;2.055,-3.2192,-.0791;2.642,-2.4468,.0427;1.5085,-2.9871,-.8528;.1263,.2322,-1.2221;-.7709,.5756,-1.4634;.0924,.1024,-.2446;.0726,-2.8318,1.6772;.2349,-3.2823,2.5118;.8516,-3.0285,1.0974;-.0043,-.1076,1.4878;.0149,-1.0766,1.6382;-.9123,.1927,1.7332;.1683,-2.373,-1.992;.1499,-1.4109,-1.7791;.2018,-2.4291,-2.9522;2.4304,1.1338,1.7791;2.9547,.4657,1.301;1.1139,2.0992,-.7617;1.5424,.7263,1.8227;2.0003,2.2338,.4747; 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 3214 GEPOL Volume 1716.0591 GEPOL Surface-area 1313.0974 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34678120 1464.09064925 -2608.43743046 -4497.98332852 1889.54589807 -0.09809409 -2281.42104603 1137.07426482 2.00639581 74.999963550203 74.999963550203 149.999927100405 -75.160352684553 -6.714806826575 -81.875159511129 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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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 -0.9265 0.4723 0.4594 -0.8944 0.4686 -0.9003 0.4589 0.4680 0.4707 -0.9030 0.4667 -0.9166 0.4646 -0.9445 0.4544 0.4538 -0.9367 0.4560 0.4552 -0.9457 0.4552 0.4532 -0.9036 0.4665 0.4710 -0.9406 0.4553 0.4536 -0.9387 0.4639 0.4624 -0.9006 0.4695 0.4683 -0.9420 0.4644 0.4598 -0.8989 0.4736 0.4691 -0.9438 0.4480 0.4449 0.4557 0.4530 1.6219 0.8039 0.7730 1.6922 0.7653 1.6523 0.7817 0.8050 0.7951 1.6809 0.7664 1.6299 0.8110 1.6043 0.8168 0.8172 1.6126 0.8144 0.8131 1.6014 0.8156 0.8173 1.6795 0.7667 0.8054 1.6046 0.8171 0.8147 1.6605 0.8158 0.8129 1.6846 0.7651 0.8061 1.6428 0.8082 0.8193 1.6864 0.7984 0.7656 1.6007 0.8213 0.8156 0.8151 0.8251 1.6219 0.8039 0.7730 1.6922 0.7653 1.6523 0.7817 0.8050 0.7951 1.6809 0.7664 1.6299 0.8110 1.6043 0.8168 0.8172 1.6126 0.8144 0.8131 1.6014 0.8156 0.8173 1.6795 0.7667 0.8054 1.6046 0.8171 0.8147 1.6605 0.8158 0.8129 1.6846 0.7651 0.8061 1.6428 0.8082 0.8193 1.6864 0.7984 0.7656 1.6007 0.8213 0.8156 0.8151 0.8251 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.1666 0.7303 0.6596 0.6224 0.1793 0.7738 0.7644 0.6375 0.1325 0.1200 0.7635 0.1632 0.6920 0.7647 0.1269 0.1274 0.6449 0.6882 0.6880 0.1814 0.1271 0.6880 0.6982 0.1804 0.1273 0.1157 0.6876 0.6902 0.1787 0.1251 0.7650 0.6223 0.6845 0.6958 0.1795 0.1189 0.6314 0.6442 0.1527 0.1593 0.7623 0.6239 0.1451 0.6587 0.6379 0.1276 0.6371 0.7633 0.7020 0.6864 0.1665 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 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 40 44 -0.020946778 -1144.219966860694 -0.58402 0.11303 -0.47100 0.25876 -0.17178 0.08697 -1.37500 -0.22040 -1.59541 1.66575 4.23400 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:1.6668,2.7875,-.2872;-1.6341,3.5199,.4834;-.3263,5.1034,-.0586;3.5859,-.9094,.2214;4.5387,-1.0454,.2092;2.8084,.1993,-2.1139;3.0839,1.1194,-2.006;3.3696,-.5107,-.6558;1.8513,.2184,-1.9117;-2.4425,2.9535,.3812;-3.1965,3.5515,.4131;-.2508,4.4324,.6286;.477,3.8402,.3154;-2.3586,1.0743,-1.6767;-2.4061,1.8034,-1.0277;-2.7961,.331,-1.2174;-1.902,-3.1779,-.3107;-1.2736,-2.9625,-1.0275;-1.3411,-3.1498,.4859;-2.5409,.6752,1.9687;-2.5367,1.5292,1.4935;-2.9335,.0547,1.3245;-3.3907,-.9796,-.1022;-4.312,-1.2477,-.1742;-2.8564,-1.8119,-.1778;2.0441,-3.2204,-.0776;2.6314,-2.4477,.0424;1.5001,-2.9954,-.8556;.1407,.2051,-1.2316;-.7521,.5626,-1.473;.1096,.0943,-.2502;.0661,-2.8157,1.6717;.2284,-3.2557,2.5126;.8468,-3.0169,1.0944;.0001,-.0998,1.4737;.0229,-1.069,1.6265;-.9096,.1964,1.7207;.1578,-2.3947,-1.9975;.1467,-1.4318,-1.7827;.1937,-2.4504,-2.9579;2.4273,1.1555,1.7612;2.9526,.4822,1.2899;1.1337,2.1484,-.7781;1.5398,.7464,1.8079;2.0074,2.2566,.4716; 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 1465.4148873089 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 3.053e-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 0.093 sec Total time needed 0.111 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:1.6668,2.7875,-.2872;-1.6341,3.5199,.4834;-.3263,5.1034,-.0586;3.5859,-.9094,.2214;4.5387,-1.0454,.2092;2.8084,.1993,-2.1139;3.0839,1.1194,-2.006;3.3696,-.5107,-.6558;1.8513,.2184,-1.9117;-2.4425,2.9535,.3812;-3.1965,3.5515,.4131;-.2508,4.4324,.6286;.477,3.8402,.3154;-2.3586,1.0743,-1.6767;-2.4061,1.8034,-1.0277;-2.7961,.331,-1.2174;-1.902,-3.1779,-.3107;-1.2736,-2.9625,-1.0275;-1.3411,-3.1498,.4859;-2.5409,.6752,1.9687;-2.5367,1.5292,1.4935;-2.9335,.0547,1.3245;-3.3907,-.9796,-.1022;-4.312,-1.2477,-.1742;-2.8564,-1.8119,-.1778;2.0441,-3.2204,-.0776;2.6314,-2.4477,.0424;1.5001,-2.9954,-.8556;.1407,.2051,-1.2316;-.7521,.5626,-1.473;.1096,.0943,-.2502;.0661,-2.8157,1.6717;.2284,-3.2557,2.5126;.8468,-3.0169,1.0944;.0001,-.0998,1.4737;.0229,-1.069,1.6265;-.9096,.1964,1.7207;.1578,-2.3947,-1.9975;.1467,-1.4318,-1.7827;.1937,-2.4504,-2.9579;2.4273,1.1555,1.7612;2.9526,.4822,1.2899;1.1337,2.1484,-.7781;1.5398,.7464,1.8079;2.0074,2.2566,.4716; 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 3203 GEPOL Volume 1714.1849 GEPOL Surface-area 1311.9527 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34699585 1465.41488731 -2609.76188316 -4500.69059685 1890.92871369 -0.09814055 -2281.39057243 1137.04357658 2.00642317 74.999953149223 74.999953149223 149.999906298445 -75.157700261392 -6.715491106397 -81.873191367789 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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1.6592 0.8147 0.8123 1.6854 0.7650 0.8056 1.6424 0.8080 0.8195 1.6859 0.7986 0.7659 1.6018 0.8211 0.8137 0.8147 0.8240 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.1673 0.7374 0.6562 0.6211 0.1801 0.7737 0.7648 0.6338 0.1331 0.1212 0.7652 0.1667 0.6825 0.1029 0.7648 0.1273 0.1279 0.6441 0.6877 0.6881 0.1820 0.1269 0.6874 0.6976 0.1812 0.1280 0.1163 0.6870 0.6897 0.1797 0.1257 0.7651 0.6216 0.6837 0.6951 0.1809 0.1195 0.6297 0.6418 0.1545 0.1611 0.7621 0.6219 0.1471 0.6566 0.6371 0.1278 0.6354 0.7634 0.7005 0.6859 0.1688 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 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 40 44 -0.020981965 -1144.219992316380 -0.55279 0.10265 -0.45014 0.32667 -0.16260 0.16407 -1.39940 -0.20769 -1.60709 1.67699 4.26257 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:1.6631,2.7714,-.2876;-1.6357,3.5212,.4777;-.3242,5.0987,-.073;3.592,-.9094,.2158;4.5448,-1.0457,.2062;2.8164,.2125,-2.1208;3.0737,1.1321,-1.9951;3.3773,-.5086,-.6603;1.8604,.2129,-1.9261;-2.445,2.9565,.3784;-3.1963,3.557,.4139;-.2474,4.4333,.6186;.4761,3.8364,.3071;-2.3689,1.0778,-1.6782;-2.4144,1.8074,-1.0295;-2.8024,.333,-1.2175;-1.9005,-3.1759,-.3109;-1.2711,-2.9599,-1.0263;-1.3409,-3.15,.4864;-2.5425,.6801,1.9681;-2.5367,1.5333,1.4915;-2.9331,.0579,1.3245;-3.3927,-.9783,-.1021;-4.3139,-1.2466,-.1723;-2.8581,-1.8101,-.1804;2.0496,-3.2212,-.0775;2.636,-2.4485,.0441;1.504,-2.9948,-.8535;.1356,.2153,-1.2281;-.7584,.5676,-1.4701;.1031,.0975,-.2483;.0686,-2.8227,1.6737;.2315,-3.2663,2.5122;.8484,-3.0232,1.0953;-.0004,-.1017,1.4804;.0207,-1.0709,1.6313;-.9096,.1962,1.7259;.1619,-2.3873,-1.9941;.1471,-1.4248,-1.7799;.197,-2.4434,-2.9543;2.4288,1.1476,1.7696;2.9536,.4769,1.2951;1.1279,2.1294,-.7728;1.541,.7391,1.8149;2.0052,2.2463,.4735; 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 1464.7731520009 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 3.064e-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 0.025 sec Total time needed 0.043 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:1.6631,2.7714,-.2876;-1.6357,3.5212,.4777;-.3242,5.0987,-.073;3.592,-.9094,.2158;4.5448,-1.0457,.2062;2.8164,.2125,-2.1208;3.0737,1.1321,-1.9951;3.3773,-.5086,-.6603;1.8604,.2129,-1.9261;-2.445,2.9565,.3784;-3.1963,3.557,.4139;-.2474,4.4333,.6186;.4761,3.8364,.3071;-2.3689,1.0778,-1.6782;-2.4144,1.8074,-1.0295;-2.8024,.333,-1.2175;-1.9005,-3.1759,-.3109;-1.2711,-2.9599,-1.0263;-1.3409,-3.15,.4864;-2.5425,.6801,1.9681;-2.5367,1.5333,1.4915;-2.9331,.0579,1.3245;-3.3927,-.9783,-.1021;-4.3139,-1.2466,-.1723;-2.8581,-1.8101,-.1804;2.0496,-3.2212,-.0775;2.636,-2.4485,.0441;1.504,-2.9948,-.8535;.1356,.2153,-1.2281;-.7584,.5676,-1.4701;.1031,.0975,-.2483;.0686,-2.8227,1.6737;.2315,-3.2663,2.5122;.8484,-3.0232,1.0953;-.0004,-.1017,1.4804;.0207,-1.0709,1.6313;-.9096,.1962,1.7259;.1619,-2.3873,-1.9941;.1471,-1.4248,-1.7799;.197,-2.4434,-2.9543;2.4288,1.1476,1.7696;2.9536,.4769,1.2951;1.1279,2.1294,-.7728;1.541,.7391,1.8149;2.0052,2.2463,.4735; 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 3211 GEPOL Volume 1715.1382 GEPOL Surface-area 1312.6466 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34690331 1464.77315200 -2609.12005531 -4499.36964133 1890.24958602 -0.09814671 -2281.40800223 1137.06109893 2.00640758 74.999955862879 74.999955862879 149.999911725759 -75.159679278738 -6.715201670602 -81.874880949340 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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48.8261 48.8951 48.9383 48.9437 48.9738 49.0099 49.0660 49.1387 49.2009 49.2547 49.4094 49.4519 49.6750 50.3760 50.5426 50.6506 50.9501 51.2999 52.2101 52.4602 52.8668 52.9755 53.3417 53.6249 53.7740 53.9646 54.1058 54.1650 54.4721 54.7170 54.8643 55.0855 55.7681 55.8544 56.4417 67.7548 67.8525 68.5421 68.6607 69.1289 69.3884 69.5519 69.7125 69.8168 69.9633 70.1411 70.4152 70.8143 71.8042 73.1199 73.5018 74.4045 74.4588 74.5661 74.6683 74.7502 74.7975 75.0049 75.2574 75.2953 75.4966 76.1208 76.2755 76.3885 76.8740 687.5216 688.5977 689.1637 689.7500 691.1062 693.0873 693.9219 694.2787 695.1569 695.3352 695.9793 696.1798 696.3847 696.4830 697.4676 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 -0.925526 0.472385 0.459425 -0.895004 0.468326 -0.902087 0.458779 0.468096 0.471479 -0.902808 0.466635 -0.916367 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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 -0.9255 0.4724 0.4594 -0.8950 0.4683 -0.9021 0.4588 0.4681 0.4715 -0.9028 0.4666 -0.9164 0.4645 -0.9447 0.4546 0.4539 -0.9369 0.4561 0.4553 -0.9460 0.4553 0.4532 -0.9037 0.4664 0.4710 -0.9405 0.4554 0.4537 -0.9394 0.4644 0.4628 -0.9005 0.4695 0.4685 -0.9423 0.4646 0.4597 -0.8992 0.4735 0.4689 -0.9437 0.4483 0.4444 0.4560 0.4536 1.6220 0.8037 0.7729 1.6915 0.7655 1.6507 0.7812 0.8051 0.7953 1.6814 0.7665 1.6302 0.8111 1.6040 0.8167 0.8172 1.6125 0.8144 0.8130 1.6011 0.8155 0.8174 1.6794 0.7668 0.8055 1.6048 0.8171 0.8147 1.6600 0.8152 0.8126 1.6851 0.7651 0.8058 1.6428 0.8081 0.8194 1.6860 0.7986 0.7658 1.6015 0.8212 0.8144 0.8148 0.8246 1.6220 0.8037 0.7729 1.6915 0.7655 1.6507 0.7812 0.8051 0.7953 1.6814 0.7665 1.6302 0.8111 1.6040 0.8167 0.8172 1.6125 0.8144 0.8130 1.6011 0.8155 0.8174 1.6794 0.7668 0.8055 1.6048 0.8171 0.8147 1.6600 0.8152 0.8126 1.6851 0.7651 0.8058 1.6428 0.8081 0.8194 1.6860 0.7986 0.7658 1.6015 0.8212 0.8144 0.8148 0.8246 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1666 0.7349 0.6574 0.6219 0.1795 0.7737 0.7646 0.6357 0.1327 0.1205 0.7646 0.1651 0.6865 0.7648 0.1272 0.1278 0.6449 0.6877 0.6880 0.1816 0.1270 0.6877 0.6979 0.1808 0.1277 0.1160 0.6871 0.6900 0.1792 0.1254 0.7651 0.6220 0.6841 0.6955 0.1804 0.1191 0.6307 0.6430 0.1538 0.1602 0.7623 0.6228 0.1461 0.6577 0.6376 0.1279 0.6361 0.7634 0.7013 0.6859 0.1681 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 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 40 44 -0.020963260 -1144.220021658022 -0.56929 0.10502 -0.46427 0.29479 -0.16388 0.13091 -1.39059 -0.21078 -1.60137 1.67244 4.25101 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:1.6673,2.7791,-.2853;-1.6356,3.5195,.481;-.3272,5.1042,-.0583;3.5886,-.9085,.2159;4.5414,-1.0444,.2063;2.8088,.2087,-2.1207;3.0715,1.1278,-2.0051;3.3726,-.5083,-.6602;1.8536,.2152,-1.9226;-2.4435,2.9535,.3782;-3.1951,3.5535,.4118;-.2487,4.4338,.6282;.4756,3.8408,.3122;-2.3642,1.078,-1.6792;-2.4089,1.8071,-1.0301;-2.798,.3326,-1.2199;-1.9025,-3.1788,-.3093;-1.2733,-2.9654,-1.0256;-1.3427,-3.1504,.4878;-2.5417,.6789,1.9667;-2.5366,1.5325,1.4908;-2.9315,.0563,1.323;-3.3915,-.9785,-.105;-4.3132,-1.2448,-.176;-2.8586,-1.8114,-.1832;2.0491,-3.2231,-.0763;2.6343,-2.4496,.0453;1.5035,-2.9991,-.8528;.1382,.2084,-1.2299;-.754,.5648,-1.4723;.1065,.0959,-.2495;.0676,-2.8202,1.6727;.2313,-3.2608,2.5125;.8468,-3.0236,1.0943;.0018,-.0987,1.4794;.0232,-1.068,1.6298;-.9078,.1982,1.7241;.1595,-2.3935,-1.9936;.1459,-1.4311,-1.779;.1955,-2.4496,-2.9537;2.4285,1.1523,1.7677;2.9532,.481,1.2941;1.1346,2.1399,-.7766;1.5407,.7437,1.8135;2.0068,2.2504,.4744; 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 1464.8187050879 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 3.065e-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 0.046 sec Total time needed 0.064 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:1.6673,2.7791,-.2853;-1.6356,3.5195,.481;-.3272,5.1042,-.0583;3.5886,-.9085,.2159;4.5414,-1.0444,.2063;2.8088,.2087,-2.1207;3.0715,1.1278,-2.0051;3.3726,-.5083,-.6602;1.8536,.2152,-1.9226;-2.4435,2.9535,.3782;-3.1951,3.5535,.4118;-.2487,4.4338,.6282;.4756,3.8408,.3122;-2.3642,1.078,-1.6792;-2.4089,1.8071,-1.0301;-2.798,.3326,-1.2199;-1.9025,-3.1788,-.3093;-1.2733,-2.9654,-1.0256;-1.3427,-3.1504,.4878;-2.5417,.6789,1.9667;-2.5366,1.5325,1.4908;-2.9315,.0563,1.323;-3.3915,-.9785,-.105;-4.3132,-1.2448,-.176;-2.8586,-1.8114,-.1832;2.0491,-3.2231,-.0763;2.6343,-2.4496,.0453;1.5035,-2.9991,-.8528;.1382,.2084,-1.2299;-.754,.5648,-1.4723;.1065,.0959,-.2495;.0676,-2.8202,1.6727;.2313,-3.2608,2.5125;.8468,-3.0236,1.0943;.0018,-.0987,1.4794;.0232,-1.068,1.6298;-.9078,.1982,1.7241;.1595,-2.3935,-1.9936;.1459,-1.4311,-1.779;.1955,-2.4496,-2.9537;2.4285,1.1523,1.7677;2.9532,.481,1.2941;1.1346,2.1399,-.7766;1.5407,.7437,1.8135;2.0068,2.2504,.4744; 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 3204 GEPOL Volume 1715.0552 GEPOL Surface-area 1312.8550 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34687547 1464.81870509 -2609.16558056 -4499.48087984 1890.31529928 -0.09821487 -2281.42278998 1137.07591450 2.00639444 74.999952935619 74.999952935619 149.999905871238 -75.161139263097 -6.715315822873 -81.876455085970 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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1.6596 0.8151 0.8125 1.6851 0.7651 0.8058 1.6429 0.8081 0.8195 1.6857 0.7986 0.7659 1.6018 0.8212 0.8139 0.8146 0.8244 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1663 0.7364 0.6567 0.6220 0.1794 0.7737 0.7647 0.6356 0.1327 0.1205 0.7647 0.1650 0.6846 0.1010 0.7647 0.1273 0.1279 0.6453 0.6876 0.6882 0.1815 0.1269 0.6877 0.6978 0.1808 0.1277 0.1161 0.6868 0.6901 0.1793 0.1254 0.7651 0.6220 0.6841 0.6955 0.1804 0.1191 0.6306 0.6429 0.1540 0.1602 0.7623 0.6227 0.1462 0.6577 0.6375 0.1280 0.6359 0.7634 0.7013 0.6856 0.1686 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 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 40 44 -0.020961400 -1144.220043202990 -0.56592 0.10138 -0.46454 0.31126 -0.15891 0.15236 -1.40120 -0.20664 -1.60784 1.68052 4.27155 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:1.6709,2.779,-.2823;-1.6364,3.5194,.4783;-.327,5.1074,-.0495;3.588,-.9069,.2113;4.541,-1.0424,.2027;2.8025,.2111,-2.1284;3.0657,1.1304,-2.0164;3.3716,-.5051,-.6634;1.849,.2177,-1.9261;-2.4433,2.9527,.3761;-3.1938,3.5532,.4099;-.2483,4.4367,.6357;.4751,3.8438,.3198;-2.3658,1.0819,-1.6836;-2.4081,1.8098,-1.0327;-2.7964,.3344,-1.2245;-1.9047,-3.1822,-.3078;-1.2744,-2.9707,-1.0233;-1.3454,-3.1545,.4895;-2.5422,.6812,1.9641;-2.5352,1.5341,1.4868;-2.9288,.057,1.3198;-3.3915,-.9778,-.1107;-4.3135,-1.2426,-.1811;-2.8598,-1.8118,-.1865;2.0531,-3.2274,-.0744;2.6359,-2.4526,.0484;1.5067,-3.0037,-.8499;.1362,.2066,-1.2296;-.7558,.5604,-1.473;.1053,.0947,-.2499;.0679,-2.8221,1.6729;.2322,-3.2629,2.512;.8473,-3.0258,1.0953;.0041,-.0961,1.4836;.0252,-1.0653,1.6332;-.9058,.2002,1.7264;.1603,-2.3977,-1.99;.1431,-1.4355,-1.7763;.1954,-2.4545,-2.9498;2.4292,1.1532,1.7726;2.9528,.4839,1.2959;1.1373,2.1407,-.7728;1.5409,.7455,1.8164;2.0111,2.2509,.4768; 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 1464.1281317620 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 3.078e-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 0.086 sec Total time needed 0.103 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:1.6709,2.779,-.2823;-1.6364,3.5194,.4783;-.327,5.1074,-.0495;3.588,-.9069,.2113;4.541,-1.0424,.2027;2.8025,.2111,-2.1284;3.0657,1.1304,-2.0164;3.3716,-.5051,-.6634;1.849,.2177,-1.9261;-2.4433,2.9527,.3761;-3.1938,3.5532,.4099;-.2483,4.4367,.6357;.4751,3.8438,.3198;-2.3658,1.0819,-1.6836;-2.4081,1.8098,-1.0327;-2.7964,.3344,-1.2245;-1.9047,-3.1822,-.3078;-1.2744,-2.9707,-1.0233;-1.3454,-3.1545,.4895;-2.5422,.6812,1.9641;-2.5352,1.5341,1.4868;-2.9288,.057,1.3198;-3.3915,-.9778,-.1107;-4.3135,-1.2426,-.1811;-2.8598,-1.8118,-.1865;2.0531,-3.2274,-.0744;2.6359,-2.4526,.0484;1.5067,-3.0037,-.8499;.1362,.2066,-1.2296;-.7558,.5604,-1.473;.1053,.0947,-.2499;.0679,-2.8221,1.6729;.2322,-3.2629,2.512;.8473,-3.0258,1.0953;.0041,-.0961,1.4836;.0252,-1.0653,1.6332;-.9058,.2002,1.7264;.1603,-2.3977,-1.99;.1431,-1.4355,-1.7763;.1954,-2.4545,-2.9498;2.4292,1.1532,1.7726;2.9528,.4839,1.2959;1.1373,2.1407,-.7728;1.5409,.7455,1.8164;2.0111,2.2509,.4768; 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 3206 GEPOL Volume 1715.9031 GEPOL Surface-area 1314.2418 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1144.34666807 1464.12813176 -2608.47479983 -4498.07714038 1889.60234055 -0.09842606 -2281.43131130 1137.08464323 2.00638653 74.999957892715 74.999957892715 149.999915785431 -75.162194957336 -6.715019002640 -81.877213959976 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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48.8218 48.8889 48.9322 48.9417 48.9733 49.0096 49.0649 49.1356 49.2004 49.2543 49.4006 49.4557 49.6761 50.3578 50.5170 50.6318 50.9342 51.2945 52.2038 52.4480 52.8731 52.9841 53.3389 53.6398 53.7657 53.9765 54.1069 54.1748 54.4653 54.7009 54.8337 55.0705 55.7730 55.8488 56.4462 67.8471 67.8984 68.5300 68.6574 69.1073 69.3809 69.5505 69.7144 69.8189 69.9599 70.1291 70.4034 70.8235 71.7711 73.1507 73.4764 74.4026 74.4494 74.5717 74.7047 74.7526 74.7923 74.9920 75.2560 75.2753 75.4817 76.0867 76.2232 76.3575 76.8267 687.5144 688.5765 689.1650 689.7433 691.0965 693.0493 693.9032 694.2938 695.1180 695.3183 695.9434 696.1606 696.3868 696.4735 697.4457 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 -0.925406 0.472449 0.459654 -0.894931 0.468352 -0.903687 0.458860 0.467880 0.471951 -0.902343 0.466959 -0.915915 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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 -0.9254 0.4724 0.4597 -0.8949 0.4684 -0.9037 0.4589 0.4679 0.4720 -0.9023 0.4670 -0.9159 0.4642 -0.9449 0.4548 0.4537 -0.9368 0.4561 0.4552 -0.9462 0.4556 0.4529 -0.9036 0.4664 0.4709 -0.9402 0.4553 0.4537 -0.9392 0.4644 0.4629 -0.9005 0.4694 0.4683 -0.9418 0.4644 0.4597 -0.8993 0.4734 0.4688 -0.9435 0.4481 0.4441 0.4563 0.4538 1.6211 0.8037 0.7727 1.6912 0.7655 1.6485 0.7808 0.8054 0.7952 1.6825 0.7662 1.6307 0.8114 1.6036 0.8166 0.8173 1.6126 0.8144 0.8130 1.6007 0.8153 0.8177 1.6793 0.7668 0.8056 1.6051 0.8171 0.8147 1.6597 0.8154 0.8125 1.6849 0.7651 0.8061 1.6434 0.8082 0.8194 1.6857 0.7987 0.7659 1.6018 0.8212 0.8140 0.8146 0.8246 1.6211 0.8037 0.7727 1.6912 0.7655 1.6485 0.7808 0.8054 0.7952 1.6825 0.7662 1.6307 0.8114 1.6036 0.8166 0.8173 1.6126 0.8144 0.8130 1.6007 0.8153 0.8177 1.6793 0.7668 0.8056 1.6051 0.8171 0.8147 1.6597 0.8154 0.8125 1.6849 0.7651 0.8061 1.6434 0.8082 0.8194 1.6857 0.7987 0.7659 1.6018 0.8212 0.8140 0.8146 0.8246 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1652 0.7371 0.6571 0.6227 0.1788 0.7736 0.7646 0.6368 0.1324 0.1198 0.7651 0.1643 0.6846 0.1013 0.7645 0.1273 0.1282 0.6467 0.6875 0.6883 0.1813 0.1268 0.6879 0.6982 0.1805 0.1275 0.1158 0.6864 0.6905 0.1790 0.1251 0.7651 0.6224 0.6845 0.6958 0.1801 0.1188 0.6312 0.6437 0.1536 0.1596 0.7625 0.6234 0.1455 0.6585 0.6378 0.1283 0.6365 0.7635 0.7020 0.6853 0.1685 0 12 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 8 28 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 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 40 44 -0.020938606 -1144.220058010111 -0.56411 0.09538 -0.46873 0.30932 -0.15333 0.15600 -1.40100 -0.20440 -1.60540 1.67968 4.26942 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:1.6709,2.779,-.2823;-1.6364,3.5194,.4783;-.327,5.1074,-.0495;3.588,-.9069,.2113;4.541,-1.0424,.2027;2.8025,.2111,-2.1284;3.0657,1.1304,-2.0164;3.3716,-.5051,-.6634;1.849,.2177,-1.9261;-2.4433,2.9527,.3761;-3.1938,3.5532,.4099;-.2483,4.4367,.6357;.4751,3.8438,.3198;-2.3658,1.0819,-1.6836;-2.4081,1.8098,-1.0327;-2.7964,.3344,-1.2245;-1.9047,-3.1822,-.3078;-1.2744,-2.9707,-1.0233;-1.3454,-3.1545,.4895;-2.5422,.6812,1.9641;-2.5352,1.5341,1.4868;-2.9288,.057,1.3198;-3.3915,-.9778,-.1107;-4.3135,-1.2426,-.1811;-2.8598,-1.8118,-.1865;2.0531,-3.2274,-.0744;2.6359,-2.4526,.0484;1.5067,-3.0037,-.8499;.1362,.2066,-1.2296;-.7558,.5604,-1.473;.1053,.0947,-.2499;.0679,-2.8221,1.6729;.2322,-3.2629,2.512;.8473,-3.0258,1.0953;.0041,-.0961,1.4836;.0252,-1.0653,1.6332;-.9058,.2002,1.7264;.1603,-2.3977,-1.99;.1431,-1.4355,-1.7763;.1954,-2.4545,-2.9498;2.4292,1.1532,1.7726;2.9528,.4839,1.2959;1.1373,2.1407,-.7728;1.5409,.7455,1.8164;2.0111,2.2509,.4768; 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 1464.1281317620 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 3.078e-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 0.027 sec Total time needed 0.045 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:1.6709,2.779,-.2823;-1.6364,3.5194,.4783;-.327,5.1074,-.0495;3.588,-.9069,.2113;4.541,-1.0424,.2027;2.8025,.2111,-2.1284;3.0657,1.1304,-2.0164;3.3716,-.5051,-.6634;1.849,.2177,-1.9261;-2.4433,2.9527,.3761;-3.1938,3.5532,.4099;-.2483,4.4367,.6357;.4751,3.8438,.3198;-2.3658,1.0819,-1.6836;-2.4081,1.8098,-1.0327;-2.7964,.3344,-1.2245;-1.9047,-3.1822,-.3078;-1.2744,-2.9707,-1.0233;-1.3454,-3.1545,.4895;-2.5422,.6812,1.9641;-2.5352,1.5341,1.4868;-2.9288,.057,1.3198;-3.3915,-.9778,-.1107;-4.3135,-1.2426,-.1811;-2.8598,-1.8118,-.1865;2.0531,-3.2274,-.0744;2.6359,-2.4526,.0484;1.5067,-3.0037,-.8499;.1362,.2066,-1.2296;-.7558,.5604,-1.473;.1053,.0947,-.2499;.0679,-2.8221,1.6729;.2322,-3.2629,2.512;.8473,-3.0258,1.0953;.0041,-.0961,1.4836;.0252,-1.0653,1.6332;-.9058,.2002,1.7264;.1603,-2.3977,-1.99;.1431,-1.4355,-1.7763;.1954,-2.4545,-2.9498;2.4292,1.1532,1.7726;2.9528,.4839,1.2959;1.1373,2.1407,-.7728;1.5409,.7455,1.8164;2.0111,2.2509,.4768; 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 3206 GEPOL Volume 1715.9031 GEPOL Surface-area 1314.2418 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1144.34664017 1464.12813176 -2608.47477193 -4498.07532792 1889.60055599 -0.09842677 -2281.42919683 1137.08255666 2.00638835 74.999957893690 74.999957893690 149.999915787381 -75.162139042678 -6.715016900750 -81.877155943428 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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