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:-.1015,-2.2425,1.746;-.5033,2.5355,-1.9122;-1.1524,-.0948,-.8018;2.2424,.2578,1.9947;2.7359,-.3036,2.6007;.3557,3.659,1.2969;.4297,4.4763,1.7985;2.096,-.2836,1.1928;1.2831,3.3847,1.074;.0726,2.0647,-2.5683;-.17,2.403,-3.4357;-.6221,-.414,-1.5725;-.4086,.3928,-2.0823;-1.9938,.5844,.503;-1.4041,.7302,1.2771;-2.6929,-.0465,.7871;-2.149,-3.37,.4288;-1.3708,-3.0228,.9293;-2.3455,-4.2281,.8186;-.333,1.2649,2.5693;-.1588,2.1619,2.2259;.5189,.808,2.4469;-3.8528,-1.3165,1.1228;-3.3082,-2.0962,.8862;-4.4806,-1.2332,.3983;1.7445,-3.5811,-1.4817;2.2053,-3.462,-2.3178;.7904,-3.5066,-1.7157;2.8044,2.7474,.7681;2.7675,2.405,-.1521;2.7509,1.938,1.3056;2.6385,1.5545,-1.6966;2.5145,.6583,-1.3576;1.7571,1.7992,-2.0421;-1.4879,3.1378,-.6849;-.843,3.4324,-.0111;-1.8426,2.31,-.317;-.8898,-3.1616,-2.076;-1.3637,-3.3723,-1.25;-.8382,-2.1887,-2.0567;1.6623,-1.1104,-.3216;1.8386,-2.0007,-.7028;-.533,-1.4527,2.0869;.8421,-.8081,-.7816;.5059,-1.9035,1.0661; 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 1456.7336020703 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.941e-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:-.1015,-2.2425,1.746;-.5033,2.5355,-1.9122;-1.1524,-.0948,-.8018;2.2424,.2578,1.9947;2.7359,-.3036,2.6007;.3557,3.659,1.2969;.4297,4.4763,1.7985;2.096,-.2836,1.1928;1.2831,3.3847,1.074;.0726,2.0647,-2.5683;-.17,2.403,-3.4357;-.6221,-.414,-1.5725;-.4086,.3928,-2.0823;-1.9938,.5844,.503;-1.4041,.7302,1.2771;-2.6929,-.0465,.7871;-2.149,-3.37,.4288;-1.3708,-3.0228,.9293;-2.3455,-4.2281,.8186;-.333,1.2649,2.5693;-.1588,2.1619,2.2259;.5189,.808,2.4469;-3.8528,-1.3165,1.1228;-3.3082,-2.0962,.8862;-4.4806,-1.2332,.3983;1.7445,-3.5811,-1.4817;2.2053,-3.462,-2.3178;.7904,-3.5066,-1.7157;2.8044,2.7474,.7681;2.7675,2.405,-.1521;2.7509,1.938,1.3056;2.6385,1.5545,-1.6966;2.5145,.6583,-1.3576;1.7571,1.7992,-2.0421;-1.4879,3.1378,-.6849;-.843,3.4324,-.0111;-1.8426,2.31,-.317;-.8898,-3.1616,-2.076;-1.3637,-3.3723,-1.25;-.8382,-2.1887,-2.0567;1.6623,-1.1104,-.3216;1.8386,-2.0007,-.7028;-.533,-1.4527,2.0869;.8421,-.8081,-.7816;.5059,-1.9035,1.0661; 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 3196 GEPOL Volume 1724.5726 GEPOL Surface-area 1323.2934 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34245611 1456.73360207 -2601.07605818 -4482.32127654 1881.24521836 -0.09887982 -2281.41387089 1137.07141478 2.00639453 74.999932078468 74.999932078468 149.999864156937 -75.159647734347 -6.712417374996 -81.872065109343 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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3.8629 3.9029 4.5251 4.7020 4.9730 5.2700 5.5835 5.9541 6.3517 6.8555 7.0744 7.3027 7.6189 8.1974 8.4245 8.4703 8.6016 8.9433 9.1984 9.3173 9.3877 9.5650 9.6452 9.6880 9.8083 9.9244 10.2045 10.2837 21.9287 22.1403 22.4828 22.6670 22.8087 22.8439 23.0215 23.2071 23.2622 23.6144 24.1657 24.3621 24.4932 24.7851 25.0266 25.1000 25.1928 25.4977 25.5901 25.9496 26.0681 26.2666 26.5238 26.6470 26.7751 26.9091 27.1500 27.2199 27.3346 27.7746 27.8355 28.0181 28.4127 28.5963 28.6821 28.8618 29.1243 29.6533 29.8127 30.2252 30.3071 30.5659 30.7208 31.0819 31.4115 31.5020 31.5837 31.6785 32.0291 32.1308 32.4282 32.5771 32.7717 32.8716 33.2175 33.3311 33.4663 33.6097 33.7185 33.8036 34.0840 34.2963 35.4379 36.1029 36.6566 36.8682 37.4076 37.5733 38.4406 38.6410 39.3447 39.6091 40.0513 40.1997 40.8207 46.8005 47.0944 47.5508 47.7859 47.9482 48.0760 48.1264 48.2393 48.2972 48.3068 48.3227 48.4021 48.4253 48.4669 48.5138 48.5301 48.5859 48.6157 48.6533 48.6765 48.6977 48.7250 48.7739 48.8253 48.8410 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0.463283 -0.947549 0.462863 0.462436 -0.895866 0.474230 0.469297 -0.943810 0.452199 0.452263 -0.910363 0.461116 0.460265 -0.916176 0.457435 0.455025 -0.942946 0.453291 0.452374 -0.924634 0.442318 0.461397 -0.937504 0.460601 0.454128 -0.939919 0.452532 0.455398 -0.937934 0.460811 0.463227 0.463411 0.454037 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 8.8976 0.5297 0.5336 8.8945 0.5301 8.9027 0.5322 0.5230 0.5308 8.9023 0.5302 8.9404 0.5367 8.9475 0.5371 0.5376 8.8959 0.5258 0.5307 8.9438 0.5478 0.5477 8.9104 0.5389 0.5397 8.9162 0.5426 0.5450 8.9429 0.5467 0.5476 8.9246 0.5577 0.5386 8.9375 0.5394 0.5459 8.9399 0.5475 0.5446 8.9379 0.5392 0.5368 0.5366 0.5460 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 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1.6035 0.8218 0.8148 1.6158 0.8150 0.8106 1.6119 0.8107 0.8127 1.6051 0.8168 0.8126 1.6533 0.8160 0.7788 0.8118 0.8176 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1613 0.7578 0.6928 0.6214 0.1799 0.6379 0.1655 0.7626 0.6597 0.1197 0.1101 0.7638 0.6205 0.1280 0.1295 0.1202 0.1829 0.7620 0.1328 0.1290 0.6716 0.1112 0.1662 0.6476 0.6500 0.1052 0.1584 0.1613 0.6316 0.7634 0.1395 0.1216 0.6896 0.6958 0.6702 0.7738 0.7764 0.6578 0.1581 0.1626 0.6698 0.7036 0.1543 0.7413 0.6808 0.6813 0.7057 0.6971 0.6997 0.6563 0.6345 0.1146 0 17 0 42 0 44 1 9 1 34 2 11 2 13 3 4 3 7 3 21 3 30 5 6 5 8 5 20 5 35 7 40 8 28 9 10 9 12 9 33 11 12 11 39 11 43 13 14 13 15 13 36 14 19 15 22 16 17 16 18 16 23 16 38 19 20 19 21 22 23 22 24 25 26 25 27 25 41 27 37 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020822720 -1144.216881507402 -0.46666 -0.12285 -0.58951 -0.59655 -0.16847 -0.76503 -0.08223 0.18064 0.09841 0.97081 2.46761 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:-.1019,-2.244,1.7448;-.5035,2.5364,-1.9135;-1.1519,-.0938,-.8018;2.2424,.2571,1.9966;2.7376,-.3025,2.6027;.3549,3.6591,1.2958;.429,4.4773,1.7962;2.0971,-.2845,1.1948;1.2824,3.3855,1.0723;.073,2.0658,-2.5688;-.1718,2.4011,-3.4367;-.6207,-.4135,-1.5717;-.4081,.3935,-2.0817;-1.9945,.5837,.5041;-1.4057,.7296,1.2785;-2.6935,-.0476,.787;-2.1505,-3.3713,.4269;-1.3729,-3.023,.9278;-2.3463,-4.2292,.8175;-.334,1.2645,2.5719;-.1577,2.1621,2.2292;.5186,.8082,2.4519;-3.8525,-1.317,1.125;-3.3105,-2.0979,.8863;-4.4826,-1.2335,.4023;1.7454,-3.5807,-1.4807;2.2057,-3.4623,-2.3173;.7912,-3.5068,-1.7144;2.8043,2.7462,.7668;2.7685,2.4035,-.1534;2.7503,1.9371,1.305;2.6398,1.5534,-1.6977;2.5153,.6567,-1.3599;1.7588,1.7981,-2.0442;-1.4886,3.1394,-.6858;-.8439,3.4345,-.0119;-1.8418,2.3116,-.3172;-.8887,-3.1601,-2.077;-1.3648,-3.372,-1.2527;-.8377,-2.1872,-2.0561;1.668,-1.1063,-.3259;1.8383,-1.9995,-.7029;-.5341,-1.453,2.0837;.8415,-.8072,-.7766;.5066,-1.9054,1.0658; 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 1456.4224982084 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.944e-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:-.1019,-2.244,1.7448;-.5035,2.5364,-1.9135;-1.1519,-.0938,-.8018;2.2424,.2571,1.9966;2.7376,-.3025,2.6027;.3549,3.6591,1.2958;.429,4.4773,1.7962;2.0971,-.2845,1.1948;1.2824,3.3855,1.0723;.073,2.0658,-2.5688;-.1718,2.4011,-3.4367;-.6207,-.4135,-1.5717;-.4081,.3935,-2.0817;-1.9945,.5837,.5041;-1.4057,.7296,1.2785;-2.6935,-.0476,.787;-2.1505,-3.3713,.4269;-1.3729,-3.023,.9278;-2.3463,-4.2292,.8175;-.334,1.2645,2.5719;-.1577,2.1621,2.2292;.5186,.8082,2.4519;-3.8525,-1.317,1.125;-3.3105,-2.0979,.8863;-4.4826,-1.2335,.4023;1.7454,-3.5807,-1.4807;2.2057,-3.4623,-2.3173;.7912,-3.5068,-1.7144;2.8043,2.7462,.7668;2.7685,2.4035,-.1534;2.7503,1.9371,1.305;2.6398,1.5534,-1.6977;2.5153,.6567,-1.3599;1.7588,1.7981,-2.0442;-1.4886,3.1394,-.6858;-.8439,3.4345,-.0119;-1.8418,2.3116,-.3172;-.8887,-3.1601,-2.077;-1.3648,-3.372,-1.2527;-.8377,-2.1872,-2.0561;1.668,-1.1063,-.3259;1.8383,-1.9995,-.7029;-.5341,-1.453,2.0837;.8415,-.8072,-.7766;.5066,-1.9054,1.0658; 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 3197 GEPOL Volume 1725.0773 GEPOL Surface-area 1323.7731 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34227559 1456.42249821 -2600.76477380 -4481.70300703 1880.93823324 -0.09895878 -2281.40795493 1137.06567934 2.00639945 74.999937871321 74.999937871321 149.999875742642 -75.159114642632 -6.712223935230 -81.871338577862 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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48.8554 48.8772 48.9347 48.9939 49.0242 49.0848 49.1936 49.2337 49.2732 49.2869 49.3798 49.4253 49.8695 50.5784 50.6380 50.8778 50.9946 51.2926 51.7909 51.9515 52.8658 53.1237 53.2483 53.5434 53.6773 53.8752 54.2068 54.4012 54.5899 54.7044 55.0594 55.5064 55.7570 56.0767 57.1805 66.7525 67.8844 68.2357 68.6107 68.6849 69.0078 69.5374 69.6922 69.7340 69.8044 70.1127 70.4459 71.0583 72.1557 72.3942 73.0069 74.0372 74.2251 74.2894 74.5574 74.6896 74.8327 74.9769 75.1388 75.2120 75.4716 75.6081 75.8156 76.4236 76.5716 687.5581 688.0269 688.5843 690.2848 691.6600 692.3016 693.7629 694.3303 694.8730 695.1074 695.4963 695.7613 696.1610 696.9398 697.5110 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 -0.897118 0.470269 0.466468 -0.894511 0.469933 -0.902653 0.467844 0.476901 0.469168 -0.902350 0.469760 -0.940359 0.463268 -0.947635 0.462847 0.462439 -0.895827 0.474154 0.469285 -0.943673 0.452162 0.452220 -0.910261 0.461115 0.460265 -0.916138 0.457452 0.455043 -0.942995 0.453268 0.452309 -0.924777 0.442281 0.461360 -0.937422 0.460577 0.454082 -0.939924 0.452493 0.455404 -0.937983 0.460734 0.463297 0.463309 0.453918 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 8.8971 0.5297 0.5335 8.8945 0.5301 8.9027 0.5322 0.5231 0.5308 8.9023 0.5302 8.9404 0.5367 8.9476 0.5372 0.5376 8.8958 0.5258 0.5307 8.9437 0.5478 0.5478 8.9103 0.5389 0.5397 8.9161 0.5425 0.5450 8.9430 0.5467 0.5477 8.9248 0.5577 0.5386 8.9374 0.5394 0.5459 8.9399 0.5475 0.5446 8.9380 0.5393 0.5367 0.5367 0.5461 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 -0.8971 0.4703 0.4665 -0.8945 0.4699 -0.9027 0.4678 0.4769 0.4692 -0.9023 0.4698 -0.9404 0.4633 -0.9476 0.4628 0.4624 -0.8958 0.4742 0.4693 -0.9437 0.4522 0.4522 -0.9103 0.4611 0.4603 -0.9161 0.4575 0.4550 -0.9430 0.4533 0.4523 -0.9248 0.4423 0.4614 -0.9374 0.4606 0.4541 -0.9399 0.4525 0.4554 -0.9380 0.4607 0.4633 0.4633 0.4539 1.6511 0.8052 0.8089 1.6912 0.7648 1.6821 0.7660 0.7922 0.8071 1.6846 0.7647 1.6458 0.8088 1.6316 0.8126 0.8144 1.6952 0.7972 0.7648 1.5968 0.8188 0.8181 1.6337 0.8112 0.7722 1.6245 0.7750 0.8220 1.6033 0.8218 0.8148 1.6157 0.8152 0.8106 1.6120 0.8107 0.8126 1.6050 0.8168 0.8126 1.6531 0.8161 0.7788 0.8119 0.8176 1.6511 0.8052 0.8089 1.6912 0.7648 1.6821 0.7660 0.7922 0.8071 1.6846 0.7647 1.6458 0.8088 1.6316 0.8126 0.8144 1.6952 0.7972 0.7648 1.5968 0.8188 0.8181 1.6337 0.8112 0.7722 1.6245 0.7750 0.8220 1.6033 0.8218 0.8148 1.6157 0.8152 0.8106 1.6120 0.8107 0.8126 1.6050 0.8168 0.8126 1.6531 0.8161 0.7788 0.8119 0.8176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1612 0.7578 0.6937 0.6216 0.1798 0.6380 0.1653 0.7626 0.6599 0.1195 0.1100 0.7638 0.6207 0.1278 0.1296 0.1202 0.1827 0.7620 0.1328 0.1288 0.6717 0.1113 0.1661 0.6478 0.6500 0.1048 0.1581 0.1613 0.6318 0.7635 0.1394 0.1215 0.6897 0.6960 0.6703 0.7738 0.7764 0.6579 0.1582 0.1625 0.6698 0.7037 0.1543 0.7409 0.6811 0.6812 0.7060 0.6972 0.6997 0.6563 0.6347 0.1136 0 17 0 42 0 44 1 9 1 34 2 11 2 13 3 4 3 7 3 21 3 30 5 6 5 8 5 20 5 35 7 40 8 28 9 10 9 12 9 33 11 12 11 39 11 43 13 14 13 15 13 36 14 19 15 22 16 17 16 18 16 23 16 38 19 20 19 21 22 23 22 24 25 26 25 27 25 41 27 37 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020812498 -1144.216799094837 -0.48174 -0.12613 -0.60788 -0.60175 -0.17069 -0.77245 -0.07334 0.18271 0.10937 0.98901 2.51387 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:-.1043,-2.2469,1.7449;-.5032,2.5375,-1.915;-1.1499,-.0928,-.7994;2.2433,.2568,1.9998;2.739,-.302,2.6062;.3541,3.659,1.294;.4286,4.478,1.7935;2.0975,-.2849,1.1984;1.2817,3.3857,1.0705;.0726,2.0662,-2.5701;-.1732,2.4006,-3.4381;-.62,-.4125,-1.57;-.4088,.3947,-2.08;-1.9958,.5831,.5069;-1.4074,.7293,1.281;-2.6942,-.049,.7889;-2.1537,-3.3725,.4246;-1.3756,-3.0247,.9249;-2.3485,-4.2307,.8151;-.3346,1.2648,2.5772;-.1581,2.1618,2.232;.5177,.8086,2.4556;-3.8541,-1.3173,1.1281;-3.3128,-2.0988,.8897;-4.4837,-1.2348,.4048;1.7461,-3.5802,-1.4785;2.2072,-3.4631,-2.3149;.7923,-3.5057,-1.7136;2.8043,2.7445,.7644;2.7684,2.4015,-.1559;2.7504,1.9357,1.3033;2.642,1.5526,-1.701;2.5178,.6559,-1.3632;1.7606,1.7971,-2.0463;-1.4894,3.1417,-.6872;-.8446,3.4363,-.013;-1.8423,2.3143,-.3181;-.8881,-3.1581,-2.0784;-1.3641,-3.3708,-1.2542;-.8366,-2.1852,-2.0561;1.6691,-1.1054,-.3249;1.8442,-1.9955,-.7065;-.5358,-1.4541,2.0817;.8474,-.8046,-.7826;.5051,-1.9099,1.0665; 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 1455.8982866574 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.944e-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:-.1043,-2.2469,1.7449;-.5032,2.5375,-1.915;-1.1499,-.0928,-.7994;2.2433,.2568,1.9998;2.739,-.302,2.6062;.3541,3.659,1.294;.4286,4.478,1.7935;2.0975,-.2849,1.1984;1.2817,3.3857,1.0705;.0726,2.0662,-2.5701;-.1732,2.4006,-3.4381;-.62,-.4125,-1.57;-.4088,.3947,-2.08;-1.9958,.5831,.5069;-1.4074,.7293,1.281;-2.6942,-.049,.7889;-2.1537,-3.3725,.4246;-1.3756,-3.0247,.9249;-2.3485,-4.2307,.8151;-.3346,1.2648,2.5772;-.1581,2.1618,2.232;.5177,.8086,2.4556;-3.8541,-1.3173,1.1281;-3.3128,-2.0988,.8897;-4.4837,-1.2348,.4048;1.7461,-3.5802,-1.4785;2.2072,-3.4631,-2.3149;.7923,-3.5057,-1.7136;2.8043,2.7445,.7644;2.7684,2.4015,-.1559;2.7504,1.9357,1.3033;2.642,1.5526,-1.701;2.5178,.6559,-1.3632;1.7606,1.7971,-2.0463;-1.4894,3.1417,-.6872;-.8446,3.4363,-.013;-1.8423,2.3143,-.3181;-.8881,-3.1581,-2.0784;-1.3641,-3.3708,-1.2542;-.8366,-2.1852,-2.0561;1.6691,-1.1054,-.3249;1.8442,-1.9955,-.7065;-.5358,-1.4541,2.0817;.8474,-.8046,-.7826;.5051,-1.9099,1.0665; 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 3197 GEPOL Volume 1725.6965 GEPOL Surface-area 1324.7089 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34220065 1455.89828666 -2600.24048731 -4480.65525950 1880.41477219 -0.09906603 -2281.40554753 1137.06334688 2.00640145 74.999945995406 74.999945995406 149.999891990813 -75.158428869189 -6.711950008729 -81.870378877918 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 41 27 37 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020795331 -1144.216897666924 -0.46891 -0.12650 -0.59541 -0.60028 -0.17017 -0.77044 -0.08692 0.18195 0.09503 0.97833 2.48671 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:-.1047,-2.2482,1.7428;-.5033,2.5372,-1.916;-1.151,-.0926,-.7987;2.2432,.2568,2.0017;2.7387,-.3026,2.6077;.3539,3.6583,1.2932;.4294,4.4771,1.7926;2.0986,-.2836,1.1992;1.2809,3.3839,1.0694;.072,2.0656,-2.5713;-.1727,2.4015,-3.439;-.6197,-.4123,-1.5683;-.4072,.3948,-2.0782;-1.9966,.5828,.5087;-1.4071,.729,1.282;-2.6947,-.0492,.7922;-2.1553,-3.3729,.4234;-1.3768,-3.0269,.924;-2.351,-4.2314,.8128;-.3347,1.2657,2.58;-.1595,2.1618,2.2331;.5171,.8092,2.4565;-3.8559,-1.318,1.1304;-3.3129,-2.0979,.891;-4.4847,-1.235,.4066;1.747,-3.5799,-1.478;2.2078,-3.4611,-2.3143;.7933,-3.5044,-1.7127;2.8038,2.7432,.7627;2.7678,2.4002,-.1575;2.7503,1.9347,1.3017;2.6431,1.5513,-1.7033;2.5181,.6552,-1.364;1.7617,1.7967,-2.0478;-1.4896,3.143,-.688;-.8441,3.4359,-.0137;-1.8442,2.3159,-.3196;-.8875,-3.1573,-2.0788;-1.3631,-3.3696,-1.2544;-.8357,-2.1844,-2.0571;1.6739,-1.1019,-.3276;1.8447,-1.9957,-.7029;-.5357,-1.457,2.083;.8502,-.803,-.783;.5029,-1.9085,1.0643; 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 1455.6584766841 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.950e-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:-.1047,-2.2482,1.7428;-.5033,2.5372,-1.916;-1.151,-.0926,-.7987;2.2432,.2568,2.0017;2.7387,-.3026,2.6077;.3539,3.6583,1.2932;.4294,4.4771,1.7926;2.0986,-.2836,1.1992;1.2809,3.3839,1.0694;.072,2.0656,-2.5713;-.1727,2.4015,-3.439;-.6197,-.4123,-1.5683;-.4072,.3948,-2.0782;-1.9966,.5828,.5087;-1.4071,.729,1.282;-2.6947,-.0492,.7922;-2.1553,-3.3729,.4234;-1.3768,-3.0269,.924;-2.351,-4.2314,.8128;-.3347,1.2657,2.58;-.1595,2.1618,2.2331;.5171,.8092,2.4565;-3.8559,-1.318,1.1304;-3.3129,-2.0979,.891;-4.4847,-1.235,.4066;1.747,-3.5799,-1.478;2.2078,-3.4611,-2.3143;.7933,-3.5044,-1.7127;2.8038,2.7432,.7627;2.7678,2.4002,-.1575;2.7503,1.9347,1.3017;2.6431,1.5513,-1.7033;2.5181,.6552,-1.364;1.7617,1.7967,-2.0478;-1.4896,3.143,-.688;-.8441,3.4359,-.0137;-1.8442,2.3159,-.3196;-.8875,-3.1573,-2.0788;-1.3631,-3.3696,-1.2544;-.8357,-2.1844,-2.0571;1.6739,-1.1019,-.3276;1.8447,-1.9957,-.7029;-.5357,-1.457,2.083;.8502,-.803,-.783;.5029,-1.9085,1.0643; 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 3198 GEPOL Volume 1726.0648 GEPOL Surface-area 1325.1171 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34211038 1455.65847668 -2600.00058707 -4480.16069457 1880.16010750 -0.09918708 -2281.40828445 1137.06617407 2.00639887 74.999950729859 74.999950729859 149.999901459718 -75.158611296109 -6.711811471266 -81.870422767375 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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21 22 23 22 24 25 26 25 27 25 41 27 37 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020789756 -1144.216895682656 -0.47307 -0.12806 -0.60113 -0.60129 -0.17162 -0.77291 -0.08137 0.18396 0.10259 0.98451 2.50243 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:-.1074,-2.2502,1.7409;-.503,2.5384,-1.9183;-1.1494,-.0925,-.7952;2.2422,.2563,2.0055;2.7403,-.3017,2.6108;.3533,3.6565,1.2916;.4306,4.4764,1.7887;2.0988,-.2844,1.2031;1.2792,3.3808,1.0663;.0721,2.066,-2.573;-.1744,2.3993,-3.4413;-.6181,-.4107,-1.5653;-.4072,.3965,-2.0758;-1.9977,.582,.5119;-1.41,.7293,1.2862;-2.696,-.0499,.7954;-2.1587,-3.3747,.42;-1.3799,-3.0299,.9205;-2.3544,-4.2337,.8083;-.3354,1.2671,2.585;-.1604,2.1618,2.2367;.516,.8098,2.4622;-3.8572,-1.3194,1.1351;-3.3155,-2.0991,.8926;-4.4887,-1.2349,.4137;1.7485,-3.5779,-1.4753;2.21,-3.4615,-2.3115;.7952,-3.5016,-1.7109;2.8028,2.7403,.7596;2.7685,2.3965,-.1602;2.7493,1.9326,1.2993;2.6455,1.5491,-1.7071;2.5202,.6527,-1.3684;1.7644,1.7951,-2.0515;-1.4901,3.1454,-.6896;-.8441,3.4369,-.0152;-1.8463,2.3188,-.3219;-.8854,-3.1545,-2.0801;-1.3644,-3.3688,-1.2583;-.8339,-2.1816,-2.0563;1.6821,-1.0953,-.3312;1.8509,-1.9897,-.7056;-.5378,-1.4587,2.0794;.8537,-.799,-.7799;.5023,-1.9118,1.064; 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 1455.2621725451 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.955e-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 0.014 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:-.1074,-2.2502,1.7409;-.503,2.5384,-1.9183;-1.1494,-.0925,-.7952;2.2422,.2563,2.0055;2.7403,-.3017,2.6108;.3533,3.6565,1.2916;.4306,4.4764,1.7887;2.0988,-.2844,1.2031;1.2792,3.3808,1.0663;.0721,2.066,-2.573;-.1744,2.3993,-3.4413;-.6181,-.4107,-1.5653;-.4072,.3965,-2.0758;-1.9977,.582,.5119;-1.41,.7293,1.2862;-2.696,-.0499,.7954;-2.1587,-3.3747,.42;-1.3799,-3.0299,.9205;-2.3544,-4.2337,.8083;-.3354,1.2671,2.585;-.1604,2.1618,2.2367;.516,.8098,2.4622;-3.8572,-1.3194,1.1351;-3.3155,-2.0991,.8926;-4.4887,-1.2349,.4137;1.7485,-3.5779,-1.4753;2.21,-3.4615,-2.3115;.7952,-3.5016,-1.7109;2.8028,2.7403,.7596;2.7685,2.3965,-.1602;2.7493,1.9326,1.2993;2.6455,1.5491,-1.7071;2.5202,.6527,-1.3684;1.7644,1.7951,-2.0515;-1.4901,3.1454,-.6896;-.8441,3.4369,-.0152;-1.8463,2.3188,-.3219;-.8854,-3.1545,-2.0801;-1.3644,-3.3688,-1.2583;-.8339,-2.1816,-2.0563;1.6821,-1.0953,-.3312;1.8509,-1.9897,-.7056;-.5378,-1.4587,2.0794;.8537,-.799,-.7799;.5023,-1.9118,1.064; 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 3196 GEPOL Volume 1726.7171 GEPOL Surface-area 1325.9624 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34200133 1455.26217255 -2599.60417387 -4479.37171648 1879.76754260 -0.09922960 -2281.40980265 1137.06780132 2.00639733 74.999960667270 74.999960667270 149.999921334541 -75.158560385348 -6.711597671595 -81.870158056942 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 -0.8959 0.4701 0.4662 -0.8945 0.4700 -0.9024 0.4679 0.4765 0.4691 -0.9021 0.4697 -0.9402 0.4633 -0.9472 0.4624 0.4623 -0.8957 0.4741 0.4693 -0.9433 0.4519 0.4520 -0.9100 0.4610 0.4603 -0.9161 0.4574 0.4549 -0.9431 0.4532 0.4521 -0.9249 0.4424 0.4611 -0.9368 0.4607 0.4537 -0.9399 0.4523 0.4555 -0.9376 0.4604 0.4634 0.4631 0.4537 1.6523 0.8054 0.8092 1.6909 0.7648 1.6823 0.7660 0.7927 0.8072 1.6846 0.7648 1.6459 0.8088 1.6313 0.8130 0.8145 1.6952 0.7972 0.7648 1.5969 0.8190 0.8181 1.6339 0.8113 0.7722 1.6243 0.7750 0.8222 1.6029 0.8220 0.8151 1.6157 0.8156 0.8107 1.6124 0.8107 0.8126 1.6049 0.8169 0.8126 1.6531 0.8162 0.7786 0.8120 0.8172 1.6523 0.8054 0.8092 1.6909 0.7648 1.6823 0.7660 0.7927 0.8072 1.6846 0.7648 1.6459 0.8088 1.6313 0.8130 0.8145 1.6952 0.7972 0.7648 1.5969 0.8190 0.8181 1.6339 0.8113 0.7722 1.6243 0.7750 0.8222 1.6029 0.8219 0.8151 1.6157 0.8156 0.8107 1.6124 0.8107 0.8126 1.6049 0.8169 0.8126 1.6531 0.8162 0.7786 0.8120 0.8172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1602 0.7577 0.6966 0.6226 0.1790 0.6386 0.1650 0.7625 0.6604 0.1189 0.1101 0.7638 0.6214 0.1270 0.1301 0.1202 0.1821 0.7621 0.1330 0.1278 0.6715 0.1115 0.1655 0.6495 0.6505 0.1029 0.1570 0.1610 0.6328 0.7636 0.1390 0.1211 0.6908 0.6968 0.6709 0.7739 0.7764 0.6584 0.1574 0.1622 0.6699 0.7039 0.1544 0.7396 0.6822 0.6808 0.7079 0.6977 0.6995 0.6573 0.6356 0.1104 0 17 0 42 0 44 1 9 1 34 2 11 2 13 3 4 3 7 3 21 3 30 5 6 5 8 5 20 5 35 7 40 8 28 9 10 9 12 9 33 11 12 11 39 11 43 13 14 13 15 13 36 14 19 15 22 16 17 16 18 16 23 16 38 19 20 19 21 22 23 22 24 25 26 25 27 25 41 27 37 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020775772 -1144.216954830714 -0.48226 -0.13127 -0.61353 -0.61106 -0.17367 -0.78474 -0.08236 0.18555 0.10320 1.00144 2.54546 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:-.1079,-2.2506,1.7409;-.5031,2.5383,-1.9189;-1.1493,-.0913,-.7946;2.2416,.2559,2.006;2.739,-.3023,2.6115;.3536,3.656,1.29;.4291,4.4755,1.7881;2.0985,-.2847,1.2034;1.2803,3.3813,1.0665;.0723,2.0661,-2.5733;-.1748,2.3986,-3.4417;-.6174,-.4097,-1.5641;-.4072,.3969,-2.0756;-1.9985,.582,.5129;-1.41,.7283,1.2866;-2.6959,-.0506,.7963;-2.1599,-3.3753,.419;-1.3821,-3.0291,.92;-2.3549,-4.2344,.8076;-.3358,1.2666,2.5851;-.1596,2.1622,2.2389;.5161,.8096,2.4649;-3.8577,-1.3194,1.1359;-3.3173,-2.1008,.896;-4.4885,-1.2354,.4139;1.7495,-3.5767,-1.4754;2.2101,-3.459,-2.312;.7958,-3.5016,-1.7099;2.8032,2.7392,.7586;2.7676,2.3956,-.1613;2.7493,1.9315,1.2985;2.6461,1.5487,-1.7084;2.5215,.6521,-1.3699;1.7651,1.794,-2.0533;-1.4903,3.1452,-.6903;-.8449,3.4387,-.0161;-1.8449,2.3186,-.3217;-.8849,-3.1534,-2.0805;-1.3626,-3.3685,-1.2582;-.8335,-2.1805,-2.0557;1.6834,-1.0937,-.3313;1.8515,-1.9889,-.7039;-.5391,-1.4585,2.0783;.8561,-.7973,-.7813;.5016,-1.9131,1.0636; 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 1455.2213942986 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.954e-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:-.1079,-2.2506,1.7409;-.5031,2.5383,-1.9189;-1.1493,-.0913,-.7946;2.2416,.2559,2.006;2.739,-.3023,2.6115;.3536,3.656,1.29;.4291,4.4755,1.7881;2.0985,-.2847,1.2034;1.2803,3.3813,1.0665;.0723,2.0661,-2.5733;-.1748,2.3986,-3.4417;-.6174,-.4097,-1.5641;-.4072,.3969,-2.0756;-1.9985,.582,.5129;-1.41,.7283,1.2866;-2.6959,-.0506,.7963;-2.1599,-3.3753,.419;-1.3821,-3.0291,.92;-2.3549,-4.2344,.8076;-.3358,1.2666,2.5851;-.1596,2.1622,2.2389;.5161,.8096,2.4649;-3.8577,-1.3194,1.1359;-3.3173,-2.1008,.896;-4.4885,-1.2354,.4139;1.7495,-3.5767,-1.4754;2.2101,-3.459,-2.312;.7958,-3.5016,-1.7099;2.8032,2.7392,.7586;2.7676,2.3956,-.1613;2.7493,1.9315,1.2985;2.6461,1.5487,-1.7084;2.5215,.6521,-1.3699;1.7651,1.794,-2.0533;-1.4903,3.1452,-.6903;-.8449,3.4387,-.0161;-1.8449,2.3186,-.3217;-.8849,-3.1534,-2.0805;-1.3626,-3.3685,-1.2582;-.8335,-2.1805,-2.0557;1.6834,-1.0937,-.3313;1.8515,-1.9889,-.7039;-.5391,-1.4585,2.0783;.8561,-.7973,-.7813;.5016,-1.9131,1.0636; 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 3196 GEPOL Volume 1726.7698 GEPOL Surface-area 1326.1043 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34190275 1455.22139430 -2599.56329705 -4479.29605494 1879.73275789 -0.09923643 -2281.40813587 1137.06623312 2.00639863 74.999964733136 74.999964733136 149.999929466271 -75.158649008534 -6.711558252962 -81.870207261497 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 41 27 37 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020773424 -1144.216877011999 -0.48344 -0.13240 -0.61583 -0.61323 -0.17444 -0.78768 -0.07496 0.18630 0.11135 1.00602 2.55711 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:-.1088,-2.2513,1.7404;-.5029,2.5385,-1.9195;-1.149,-.0904,-.7932;2.2406,.2554,2.0068;2.7386,-.3027,2.612;.3534,3.6553,1.2897;.4301,4.4756,1.7865;2.0983,-.2848,1.2037;1.2797,3.3803,1.0642;.0723,2.0659,-2.5739;-.1751,2.398,-3.4423;-.617,-.409,-1.5627;-.4067,.3974,-2.0744;-1.999,.5818,.5146;-1.4109,.7284,1.2886;-2.6962,-.0511,.7977;-2.1612,-3.376,.4181;-1.383,-3.0299,.9186;-2.3561,-4.2351,.8066;-.3361,1.2664,2.5878;-.161,2.1615,2.2387;.5151,.8087,2.4646;-3.8582,-1.3202,1.1379;-3.3181,-2.101,.8954;-4.4899,-1.2347,.4168;1.7503,-3.5753,-1.4745;2.2119,-3.4585,-2.3107;.797,-3.4995,-1.7101;2.8027,2.7379,.7574;2.7687,2.3941,-.1626;2.7492,1.9303,1.2978;2.647,1.5478,-1.7105;2.522,.6515,-1.3712;1.7656,1.7938,-2.0539;-1.4903,3.1453,-.6908;-.8447,3.4383,-.0166;-1.8451,2.3189,-.3224;-.884,-3.1521,-2.0806;-1.3627,-3.3675,-1.2589;-.8326,-2.1792,-2.0553;1.6856,-1.0913,-.3321;1.8531,-1.9868,-.7039;-.5402,-1.4592,2.0783;.8574,-.7956,-.781;.5009,-1.9136,1.0636; 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 1455.1466968501 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.954e-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:-.1088,-2.2513,1.7404;-.5029,2.5385,-1.9195;-1.149,-.0904,-.7932;2.2406,.2554,2.0068;2.7386,-.3027,2.612;.3534,3.6553,1.2897;.4301,4.4756,1.7865;2.0983,-.2848,1.2037;1.2797,3.3803,1.0642;.0723,2.0659,-2.5739;-.1751,2.398,-3.4423;-.617,-.409,-1.5627;-.4067,.3974,-2.0744;-1.999,.5818,.5146;-1.4109,.7284,1.2886;-2.6962,-.0511,.7977;-2.1612,-3.376,.4181;-1.383,-3.0299,.9186;-2.3561,-4.2351,.8066;-.3361,1.2664,2.5878;-.161,2.1615,2.2387;.5151,.8087,2.4646;-3.8582,-1.3202,1.1379;-3.3181,-2.101,.8954;-4.4899,-1.2347,.4168;1.7503,-3.5753,-1.4745;2.2119,-3.4585,-2.3107;.797,-3.4995,-1.7101;2.8027,2.7379,.7574;2.7687,2.3941,-.1626;2.7492,1.9303,1.2978;2.647,1.5478,-1.7105;2.522,.6515,-1.3712;1.7656,1.7938,-2.0539;-1.4903,3.1453,-.6908;-.8447,3.4383,-.0166;-1.8451,2.3189,-.3224;-.884,-3.1521,-2.0806;-1.3627,-3.3675,-1.2589;-.8326,-2.1792,-2.0553;1.6856,-1.0913,-.3321;1.8531,-1.9868,-.7039;-.5402,-1.4592,2.0783;.8574,-.7956,-.781;.5009,-1.9136,1.0636; 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 3194 GEPOL Volume 1727.0023 GEPOL Surface-area 1326.3231 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34190489 1455.14669685 -2599.48860174 -4479.14072155 1879.65211981 -0.09931332 -2281.40672217 1137.06481728 2.00639989 74.999967552134 74.999967552134 149.999935104269 -75.158350976898 -6.711486880461 -81.869837857359 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 41 27 37 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020771957 -1144.216909799367 -0.48374 -0.13303 -0.61677 -0.61230 -0.17504 -0.78734 -0.08158 0.18601 0.10443 1.00559 2.55601 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:-.1112,-2.2523,1.7397;-.5022,2.5388,-1.9209;-1.1481,-.0899,-.7901;2.2383,.2544,2.0084;2.7384,-.303,2.6125;.3537,3.6539,1.2882;.4312,4.4751,1.7835;2.0966,-.2855,1.2048;1.2798,3.3776,1.0632;.0726,2.0658,-2.5753;-.1764,2.396,-3.4439;-.616,-.4075,-1.5597;-.4069,.3991,-2.0717;-2.0003,.5813,.5169;-1.4123,.7287,1.2908;-2.6971,-.0517,.8005;-2.1637,-3.3768,.4163;-1.385,-3.0324,.9168;-2.3586,-4.2368,.8027;-.3372,1.2665,2.5898;-.1611,2.1611,2.24;.5139,.8082,2.4686;-3.8599,-1.321,1.1413;-3.3198,-2.1014,.898;-4.4923,-1.2353,.4209;1.7527,-3.5722,-1.4728;2.2139,-3.4566,-2.3094;.7993,-3.496,-1.7079;2.8025,2.735,.7552;2.7676,2.3913,-.1647;2.7484,1.9276,1.2958;2.6485,1.5462,-1.7133;2.5234,.6496,-1.3747;1.7675,1.7922,-2.0575;-1.49,3.1458,-.692;-.8434,3.4368,-.0178;-1.8467,2.3199,-.324;-.8816,-3.1494,-2.0806;-1.3631,-3.3663,-1.261;-.8307,-2.1765,-2.0537;1.691,-1.0857,-.3342;1.8575,-1.9816,-.7053;-.5421,-1.4596,2.0767;.8599,-.792,-.779;.4998,-1.9156,1.064; 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 1455.0733110429 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.955e-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:-.1112,-2.2523,1.7397;-.5022,2.5388,-1.9209;-1.1481,-.0899,-.7901;2.2383,.2544,2.0084;2.7384,-.303,2.6125;.3537,3.6539,1.2882;.4312,4.4751,1.7835;2.0966,-.2855,1.2048;1.2798,3.3776,1.0632;.0726,2.0658,-2.5753;-.1764,2.396,-3.4439;-.616,-.4075,-1.5597;-.4069,.3991,-2.0717;-2.0003,.5813,.5169;-1.4123,.7287,1.2908;-2.6971,-.0517,.8005;-2.1637,-3.3768,.4163;-1.385,-3.0324,.9168;-2.3586,-4.2368,.8027;-.3372,1.2665,2.5898;-.1611,2.1611,2.24;.5139,.8082,2.4686;-3.8599,-1.321,1.1413;-3.3198,-2.1014,.898;-4.4923,-1.2353,.4209;1.7527,-3.5722,-1.4728;2.2139,-3.4566,-2.3094;.7993,-3.496,-1.7079;2.8025,2.735,.7552;2.7676,2.3913,-.1647;2.7484,1.9276,1.2958;2.6485,1.5462,-1.7133;2.5234,.6496,-1.3747;1.7675,1.7922,-2.0575;-1.49,3.1458,-.692;-.8434,3.4368,-.0178;-1.8467,2.3199,-.324;-.8816,-3.1494,-2.0806;-1.3631,-3.3663,-1.261;-.8307,-2.1765,-2.0537;1.691,-1.0857,-.3342;1.8575,-1.9816,-.7053;-.5421,-1.4596,2.0767;.8599,-.792,-.779;.4998,-1.9156,1.064; 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 3195 GEPOL Volume 1727.3208 GEPOL Surface-area 1326.7412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34185793 1455.07331104 -2599.41516897 -4478.99373025 1879.57856127 -0.09934801 -2281.40698843 1137.06513050 2.00639957 74.999971252010 74.999971252010 149.999942504019 -75.158300493649 -6.711415347104 -81.869715840754 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 41 27 37 28 29 28 30 29 31 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 40 44 -0.020769272 -1144.216920624788 -0.48902 -0.13524 -0.62426 -0.62105 -0.17713 -0.79818 -0.08181 0.18706 0.10526 1.01876 2.58947 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:-.1112,-2.2523,1.7397;-.5022,2.5388,-1.9209;-1.1481,-.0899,-.7901;2.2383,.2544,2.0084;2.7384,-.303,2.6125;.3537,3.6539,1.2882;.4312,4.4751,1.7835;2.0966,-.2855,1.2048;1.2798,3.3776,1.0632;.0726,2.0658,-2.5753;-.1764,2.396,-3.4439;-.616,-.4075,-1.5597;-.4069,.3991,-2.0717;-2.0003,.5813,.5169;-1.4123,.7287,1.2908;-2.6971,-.0517,.8005;-2.1637,-3.3768,.4163;-1.385,-3.0324,.9168;-2.3586,-4.2368,.8027;-.3372,1.2665,2.5898;-.1611,2.1611,2.24;.5139,.8082,2.4686;-3.8599,-1.321,1.1413;-3.3198,-2.1014,.898;-4.4923,-1.2353,.4209;1.7527,-3.5722,-1.4728;2.2139,-3.4566,-2.3094;.7993,-3.496,-1.7079;2.8025,2.735,.7552;2.7676,2.3913,-.1647;2.7484,1.9276,1.2958;2.6485,1.5462,-1.7133;2.5234,.6496,-1.3747;1.7675,1.7922,-2.0575;-1.49,3.1458,-.692;-.8434,3.4368,-.0178;-1.8467,2.3199,-.324;-.8816,-3.1494,-2.0806;-1.3631,-3.3663,-1.261;-.8307,-2.1765,-2.0537;1.691,-1.0857,-.3342;1.8575,-1.9816,-.7053;-.5421,-1.4596,2.0767;.8599,-.792,-.779;.4998,-1.9156,1.064; 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 1455.0733110429 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.955e-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:-.1112,-2.2523,1.7397;-.5022,2.5388,-1.9209;-1.1481,-.0899,-.7901;2.2383,.2544,2.0084;2.7384,-.303,2.6125;.3537,3.6539,1.2882;.4312,4.4751,1.7835;2.0966,-.2855,1.2048;1.2798,3.3776,1.0632;.0726,2.0658,-2.5753;-.1764,2.396,-3.4439;-.616,-.4075,-1.5597;-.4069,.3991,-2.0717;-2.0003,.5813,.5169;-1.4123,.7287,1.2908;-2.6971,-.0517,.8005;-2.1637,-3.3768,.4163;-1.385,-3.0324,.9168;-2.3586,-4.2368,.8027;-.3372,1.2665,2.5898;-.1611,2.1611,2.24;.5139,.8082,2.4686;-3.8599,-1.321,1.1413;-3.3198,-2.1014,.898;-4.4923,-1.2353,.4209;1.7527,-3.5722,-1.4728;2.2139,-3.4566,-2.3094;.7993,-3.496,-1.7079;2.8025,2.735,.7552;2.7676,2.3913,-.1647;2.7484,1.9276,1.2958;2.6485,1.5462,-1.7133;2.5234,.6496,-1.3747;1.7675,1.7922,-2.0575;-1.49,3.1458,-.692;-.8434,3.4368,-.0178;-1.8467,2.3199,-.324;-.8816,-3.1494,-2.0806;-1.3631,-3.3663,-1.261;-.8307,-2.1765,-2.0537;1.691,-1.0857,-.3342;1.8575,-1.9816,-.7053;-.5421,-1.4596,2.0767;.8599,-.792,-.779;.4998,-1.9156,1.064; 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 3195 GEPOL Volume 1727.3208 GEPOL Surface-area 1326.7412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34185608 1455.07331104 -2599.41516713 -4478.99384604 1879.57867891 -0.09935059 -2281.40716832 1137.06531223 2.00639941 74.999971217975 74.999971217975 149.999942435950 -75.158346804451 -6.711414425698 -81.869761230149 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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